USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 86 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 4 THR OG1 : rot 26:sc= 0.211 USER MOD Single : A 6 MET CE :methyl -159:sc= -0.214 (180deg=-0.994) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -171:sc= -1.98! (180deg=-2.06!) USER MOD Single : A 13 ASN : amide:sc= 0.166 K(o=0.17,f=-1.3!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 11.802 3.205 -3.273 1.00 0.95 N ATOM 35 CA THR A 4 13.227 3.052 -3.513 1.00 1.37 C ATOM 36 C THR A 4 13.891 2.335 -2.342 1.00 1.34 C ATOM 37 O THR A 4 13.923 2.854 -1.223 1.00 1.80 O ATOM 38 CB THR A 4 13.888 4.422 -3.732 1.00 1.87 C ATOM 39 OG1 THR A 4 13.146 5.181 -4.701 1.00 2.23 O ATOM 40 CG2 THR A 4 15.326 4.266 -4.202 1.00 1.90 C ATOM 0 HA THR A 4 13.358 2.452 -4.414 1.00 1.37 H new ATOM 0 HB THR A 4 13.889 4.950 -2.779 1.00 1.87 H new ATOM 0 HG1 THR A 4 12.213 4.881 -4.707 1.00 2.23 H new ATOM 0 HG21 THR A 4 15.770 5.251 -4.349 1.00 1.90 H new ATOM 0 HG22 THR A 4 15.897 3.719 -3.451 1.00 1.90 H new ATOM 0 HG23 THR A 4 15.344 3.716 -5.143 1.00 1.90 H new ATOM 48 N ASP A 5 14.378 1.121 -2.603 1.00 1.13 N ATOM 49 CA ASP A 5 15.024 0.288 -1.578 1.00 1.23 C ATOM 50 C ASP A 5 14.029 -0.068 -0.482 1.00 1.01 C ATOM 51 O ASP A 5 14.405 -0.430 0.635 1.00 1.21 O ATOM 52 CB ASP A 5 16.243 0.993 -0.971 1.00 1.49 C ATOM 53 CG ASP A 5 17.416 1.049 -1.926 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.475 1.976 -2.757 1.00 2.06 O ATOM 55 OD2 ASP A 5 18.293 0.163 -1.846 1.00 2.82 O ATOM 0 H ASP A 5 14.338 0.686 -3.525 1.00 1.13 H new ATOM 0 HA ASP A 5 15.368 -0.627 -2.061 1.00 1.23 H new ATOM 0 HB2 ASP A 5 15.966 2.007 -0.682 1.00 1.49 H new ATOM 0 HB3 ASP A 5 16.544 0.473 -0.061 1.00 1.49 H new ATOM 60 N MET A 6 12.756 0.022 -0.829 1.00 0.76 N ATOM 61 CA MET A 6 11.672 -0.232 0.099 1.00 0.60 C ATOM 62 C MET A 6 11.266 -1.700 0.015 1.00 0.63 C ATOM 63 O MET A 6 11.114 -2.233 -1.081 1.00 0.75 O ATOM 64 CB MET A 6 10.497 0.682 -0.251 1.00 0.50 C ATOM 65 CG MET A 6 9.475 0.828 0.851 1.00 0.42 C ATOM 66 SD MET A 6 8.123 1.924 0.391 1.00 1.06 S ATOM 67 CE MET A 6 9.015 3.441 0.078 1.00 0.98 C ATOM 0 H MET A 6 12.446 0.275 -1.767 1.00 0.76 H new ATOM 0 HA MET A 6 11.989 -0.023 1.121 1.00 0.60 H new ATOM 0 HB2 MET A 6 10.883 1.669 -0.506 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.002 0.293 -1.141 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.074 -0.154 1.103 1.00 0.42 H new ATOM 0 HG3 MET A 6 9.963 1.213 1.747 1.00 0.42 H new ATOM 0 HE1 MET A 6 8.331 4.287 0.150 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.810 3.554 0.815 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.448 3.409 -0.922 1.00 0.98 H new ATOM 77 N SER A 7 11.101 -2.345 1.164 1.00 0.69 N ATOM 78 CA SER A 7 10.880 -3.789 1.211 1.00 0.85 C ATOM 79 C SER A 7 9.487 -4.182 0.708 1.00 0.85 C ATOM 80 O SER A 7 8.580 -4.354 1.510 1.00 1.44 O ATOM 81 CB SER A 7 11.074 -4.296 2.643 1.00 1.10 C ATOM 82 OG SER A 7 12.273 -3.785 3.207 1.00 1.67 O ATOM 0 H SER A 7 11.116 -1.892 2.078 1.00 0.69 H new ATOM 0 HA SER A 7 11.610 -4.252 0.547 1.00 0.85 H new ATOM 0 HB2 SER A 7 10.224 -3.998 3.256 1.00 1.10 H new ATOM 0 HB3 SER A 7 11.102 -5.386 2.646 1.00 1.10 H new ATOM 0 HG SER A 7 12.374 -4.122 4.122 1.00 1.67 H new ATOM 88 N ASP A 8 9.363 -4.293 -0.624 1.00 0.60 N ATOM 89 CA ASP A 8 8.156 -4.748 -1.356 1.00 0.55 C ATOM 90 C ASP A 8 6.826 -4.422 -0.673 1.00 0.60 C ATOM 91 O ASP A 8 6.116 -3.505 -1.081 1.00 0.62 O ATOM 92 CB ASP A 8 8.240 -6.249 -1.628 1.00 0.76 C ATOM 93 CG ASP A 8 7.144 -6.719 -2.564 1.00 1.29 C ATOM 94 OD1 ASP A 8 7.262 -6.500 -3.787 1.00 1.94 O ATOM 95 OD2 ASP A 8 6.164 -7.322 -2.074 1.00 1.84 O ATOM 0 H ASP A 8 10.131 -4.060 -1.253 1.00 0.60 H new ATOM 0 HA ASP A 8 8.156 -4.182 -2.288 1.00 0.55 H new ATOM 0 HB2 ASP A 8 9.212 -6.485 -2.061 1.00 0.76 H new ATOM 0 HB3 ASP A 8 8.170 -6.793 -0.686 1.00 0.76 H new ATOM 100 N LEU A 9 6.491 -5.188 0.354 1.00 0.76 N ATOM 101 CA LEU A 9 5.243 -5.002 1.099 1.00 0.92 C ATOM 102 C LEU A 9 5.137 -3.565 1.605 1.00 0.88 C ATOM 103 O LEU A 9 4.064 -2.964 1.585 1.00 0.95 O ATOM 104 CB LEU A 9 5.179 -5.985 2.277 1.00 1.14 C ATOM 105 CG LEU A 9 3.929 -5.881 3.155 1.00 1.35 C ATOM 106 CD1 LEU A 9 2.682 -6.270 2.378 1.00 1.44 C ATOM 107 CD2 LEU A 9 4.077 -6.755 4.392 1.00 1.55 C ATOM 0 H LEU A 9 7.070 -5.954 0.698 1.00 0.76 H new ATOM 0 HA LEU A 9 4.404 -5.199 0.431 1.00 0.92 H new ATOM 0 HB2 LEU A 9 5.243 -7.000 1.885 1.00 1.14 H new ATOM 0 HB3 LEU A 9 6.057 -5.830 2.905 1.00 1.14 H new ATOM 0 HG LEU A 9 3.821 -4.843 3.469 1.00 1.35 H new ATOM 0 HD11 LEU A 9 1.809 -6.187 3.026 1.00 1.44 H new ATOM 0 HD12 LEU A 9 2.564 -5.605 1.523 1.00 1.44 H new ATOM 0 HD13 LEU A 9 2.777 -7.298 2.028 1.00 1.44 H new ATOM 0 HD21 LEU A 9 3.181 -6.671 5.006 1.00 1.55 H new ATOM 0 HD22 LEU A 9 4.213 -7.793 4.090 1.00 1.55 H new ATOM 0 HD23 LEU A 9 4.943 -6.428 4.967 1.00 1.55 H new ATOM 119 N GLU A 10 6.276 -3.020 2.018 1.00 0.80 N ATOM 120 CA GLU A 10 6.377 -1.666 2.494 1.00 0.76 C ATOM 121 C GLU A 10 5.924 -0.671 1.431 1.00 0.66 C ATOM 122 O GLU A 10 5.333 0.361 1.747 1.00 0.73 O ATOM 123 CB GLU A 10 7.825 -1.419 2.878 1.00 0.75 C ATOM 124 CG GLU A 10 8.246 -2.142 4.144 1.00 0.98 C ATOM 125 CD GLU A 10 7.470 -1.672 5.357 1.00 1.70 C ATOM 126 OE1 GLU A 10 6.349 -2.178 5.578 1.00 2.65 O ATOM 127 OE2 GLU A 10 7.985 -0.815 6.104 1.00 1.71 O ATOM 0 H GLU A 10 7.163 -3.524 2.027 1.00 0.80 H new ATOM 0 HA GLU A 10 5.725 -1.526 3.356 1.00 0.76 H new ATOM 0 HB2 GLU A 10 8.469 -1.734 2.057 1.00 0.75 H new ATOM 0 HB3 GLU A 10 7.980 -0.348 3.012 1.00 0.75 H new ATOM 0 HG2 GLU A 10 8.099 -3.214 4.014 1.00 0.98 H new ATOM 0 HG3 GLU A 10 9.311 -1.985 4.313 1.00 0.98 H new ATOM 134 N CYS A 11 6.182 -1.007 0.171 1.00 0.55 N ATOM 135 CA CYS A 11 5.776 -0.173 -0.952 1.00 0.51 C ATOM 136 C CYS A 11 4.262 -0.015 -0.965 1.00 0.68 C ATOM 137 O CYS A 11 3.733 1.091 -1.096 1.00 0.77 O ATOM 138 CB CYS A 11 6.247 -0.800 -2.272 1.00 0.44 C ATOM 139 SG CYS A 11 5.833 0.166 -3.757 1.00 0.55 S ATOM 0 H CYS A 11 6.675 -1.859 -0.098 1.00 0.55 H new ATOM 0 HA CYS A 11 6.234 0.810 -0.843 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.328 -0.933 -2.231 1.00 0.44 H new ATOM 0 HB3 CYS A 11 5.807 -1.793 -2.365 1.00 0.44 H new ATOM 0 HG CYS A 11 6.276 -0.450 -4.813 1.00 0.55 H new ATOM 144 N MET A 12 3.570 -1.133 -0.800 1.00 0.78 N ATOM 145 CA MET A 12 2.119 -1.142 -0.809 1.00 0.98 C ATOM 146 C MET A 12 1.579 -0.548 0.485 1.00 1.07 C ATOM 147 O MET A 12 0.541 0.120 0.491 1.00 1.23 O ATOM 148 CB MET A 12 1.600 -2.566 -1.008 1.00 1.11 C ATOM 149 CG MET A 12 2.014 -3.173 -2.340 1.00 1.09 C ATOM 150 SD MET A 12 1.433 -4.866 -2.554 1.00 1.28 S ATOM 151 CE MET A 12 2.441 -5.721 -1.344 1.00 1.27 C ATOM 0 H MET A 12 3.995 -2.049 -0.658 1.00 0.78 H new ATOM 0 HA MET A 12 1.769 -0.529 -1.640 1.00 0.98 H new ATOM 0 HB2 MET A 12 1.968 -3.197 -0.199 1.00 1.11 H new ATOM 0 HB3 MET A 12 0.512 -2.562 -0.940 1.00 1.11 H new ATOM 0 HG2 MET A 12 1.625 -2.556 -3.150 1.00 1.09 H new ATOM 0 HG3 MET A 12 3.101 -3.155 -2.419 1.00 1.09 H new ATOM 0 HE1 MET A 12 2.317 -6.797 -1.463 1.00 1.27 H new ATOM 0 HE2 MET A 12 3.488 -5.458 -1.491 1.00 1.27 H new ATOM 0 HE3 MET A 12 2.131 -5.429 -0.341 1.00 1.27 H new ATOM 161 N ASN A 13 2.302 -0.780 1.575 1.00 0.99 N ATOM 162 CA ASN A 13 1.929 -0.245 2.878 1.00 1.06 C ATOM 163 C ASN A 13 1.894 1.277 2.853 1.00 1.03 C ATOM 164 O ASN A 13 0.869 1.878 3.153 1.00 1.18 O ATOM 165 CB ASN A 13 2.895 -0.716 3.974 1.00 1.05 C ATOM 166 CG ASN A 13 2.686 -2.168 4.372 1.00 1.18 C ATOM 167 OD1 ASN A 13 1.583 -2.701 4.273 1.00 1.35 O ATOM 168 ND2 ASN A 13 3.741 -2.814 4.847 1.00 1.27 N ATOM 0 H ASN A 13 3.155 -1.339 1.581 1.00 0.99 H new ATOM 0 HA ASN A 13 0.932 -0.622 3.105 1.00 1.06 H new ATOM 0 HB2 ASN A 13 3.920 -0.585 3.627 1.00 1.05 H new ATOM 0 HB3 ASN A 13 2.773 -0.084 4.853 1.00 1.05 H new ATOM 0 HD21 ASN A 13 3.653 -3.786 5.145 1.00 1.27 H new ATOM 0 HD22 ASN A 13 4.641 -2.340 4.915 1.00 1.27 H new ATOM 175 N PHE A 14 3.006 1.896 2.471 1.00 0.87 N ATOM 176 CA PHE A 14 3.111 3.350 2.503 1.00 0.88 C ATOM 177 C PHE A 14 2.214 3.986 1.438 1.00 0.96 C ATOM 178 O PHE A 14 1.567 5.002 1.685 1.00 1.07 O ATOM 179 CB PHE A 14 4.582 3.790 2.341 1.00 0.76 C ATOM 180 CG PHE A 14 4.917 4.448 1.024 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.258 3.688 -0.083 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.893 5.830 0.902 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.567 4.293 -1.287 1.00 0.93 C ATOM 184 CE2 PHE A 14 5.201 6.438 -0.300 1.00 0.92 C ATOM 185 CZ PHE A 14 5.538 5.668 -1.396 1.00 0.94 C ATOM 0 H PHE A 14 3.843 1.417 2.138 1.00 0.87 H new ATOM 0 HA PHE A 14 2.763 3.700 3.475 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.828 4.481 3.147 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.221 2.916 2.465 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.283 2.611 -0.005 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.631 6.437 1.756 1.00 0.82 H new ATOM 0 HE1 PHE A 14 5.831 3.689 -2.143 1.00 0.93 H new ATOM 0 HE2 PHE A 14 5.178 7.515 -0.382 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.778 6.141 -2.337 1.00 0.94 H new ATOM 195 N CYS A 15 2.156 3.366 0.267 1.00 0.97 N ATOM 196 CA CYS A 15 1.423 3.929 -0.858 1.00 1.10 C ATOM 197 C CYS A 15 -0.083 3.887 -0.618 1.00 1.28 C ATOM 198 O CYS A 15 -0.778 4.891 -0.776 1.00 1.46 O ATOM 199 CB CYS A 15 1.770 3.174 -2.143 1.00 1.03 C ATOM 200 SG CYS A 15 1.007 3.854 -3.651 1.00 1.21 S ATOM 0 H CYS A 15 2.608 2.473 0.072 1.00 0.97 H new ATOM 0 HA CYS A 15 1.719 4.973 -0.962 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.853 3.174 -2.268 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.462 2.134 -2.033 1.00 1.03 H new ATOM 0 HG CYS A 15 1.367 3.143 -4.678 1.00 1.21 H new ATOM 205 N HIS A 16 -0.586 2.730 -0.215 1.00 1.30 N ATOM 206 CA HIS A 16 -2.021 2.544 -0.069 1.00 1.50 C ATOM 207 C HIS A 16 -2.477 2.731 1.366 1.00 1.52 C ATOM 208 O HIS A 16 -3.386 3.515 1.631 1.00 1.95 O ATOM 209 CB HIS A 16 -2.438 1.157 -0.556 1.00 1.62 C ATOM 210 CG HIS A 16 -2.744 1.108 -2.018 1.00 1.96 C ATOM 211 ND1 HIS A 16 -4.024 1.214 -2.517 1.00 2.72 N ATOM 212 CD2 HIS A 16 -1.935 0.963 -3.092 1.00 2.07 C ATOM 213 CE1 HIS A 16 -3.989 1.139 -3.835 1.00 3.13 C ATOM 214 NE2 HIS A 16 -2.733 0.985 -4.208 1.00 2.81 N ATOM 0 H HIS A 16 -0.025 1.910 0.016 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.501 3.307 -0.681 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -1.640 0.448 -0.335 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -3.316 0.833 0.002 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.861 0.851 -3.075 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -4.842 1.194 -4.495 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -2.408 0.897 -5.171 1.00 2.81 H new