USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 128 SER OG : rot 180:sc= -0.112 USER MOD Single : A 131 THR OG1 : rot 180:sc= 0 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -1.398 1.507 9.058 1.00 0.00 C HETATM 2 O ACE A 127 -0.284 1.976 8.809 1.00 0.00 O HETATM 3 CH3 ACE A 127 -2.420 2.317 9.854 1.00 0.00 C HETATM 0 H1 ACE A 127 -3.314 2.469 9.249 1.00 0.00 H new HETATM 0 H2 ACE A 127 -2.684 1.777 10.763 1.00 0.00 H new HETATM 0 H3 ACE A 127 -1.992 3.284 10.118 1.00 0.00 H new ATOM 7 N SER A 128 -1.806 0.293 8.661 1.00 0.00 N ATOM 8 CA SER A 128 -0.958 -0.622 7.846 1.00 0.00 C ATOM 9 C SER A 128 -1.112 -0.366 6.312 1.00 0.00 C ATOM 10 O SER A 128 -1.994 0.371 5.854 1.00 0.00 O ATOM 11 CB SER A 128 -1.294 -2.083 8.252 1.00 0.00 C ATOM 12 OG SER A 128 -2.614 -2.464 7.876 1.00 0.00 O ATOM 0 H SER A 128 -2.724 -0.090 8.888 1.00 0.00 H new ATOM 0 HA SER A 128 0.095 -0.428 8.052 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.578 -2.760 7.787 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.181 -2.192 9.331 1.00 0.00 H new ATOM 0 HG SER A 128 -2.778 -3.390 8.151 1.00 0.00 H new ATOM 18 N CYS A 129 -0.227 -1.005 5.519 1.00 0.00 N ATOM 19 CA CYS A 129 -0.211 -0.881 4.034 1.00 0.00 C ATOM 20 C CYS A 129 -1.520 -1.376 3.337 1.00 0.00 C ATOM 21 O CYS A 129 -2.100 -0.613 2.562 1.00 0.00 O ATOM 22 CB CYS A 129 1.045 -1.611 3.500 1.00 0.00 C ATOM 23 SG CYS A 129 1.463 -1.016 1.850 1.00 0.00 S ATOM 0 H CYS A 129 0.499 -1.622 5.883 1.00 0.00 H new ATOM 0 HA CYS A 129 -0.167 0.179 3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 129 1.884 -1.447 4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.864 -2.686 3.471 1.00 0.00 H new ATOM 28 N ALA A 130 -2.008 -2.601 3.635 1.00 0.00 N ATOM 29 CA ALA A 130 -3.255 -3.153 3.036 1.00 0.00 C ATOM 30 C ALA A 130 -4.586 -2.429 3.404 1.00 0.00 C ATOM 31 O ALA A 130 -5.410 -2.237 2.505 1.00 0.00 O ATOM 32 CB ALA A 130 -3.344 -4.643 3.418 1.00 0.00 C ATOM 0 H ALA A 130 -1.555 -3.236 4.293 1.00 0.00 H new ATOM 0 HA ALA A 130 -3.165 -2.993 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -4.250 -5.074 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -2.473 -5.171 3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -3.372 -4.739 4.503 1.00 0.00 H new ATOM 38 N THR A 131 -4.811 -2.033 4.679 1.00 0.00 N ATOM 39 CA THR A 131 -6.078 -1.364 5.110 1.00 0.00 C ATOM 40 C THR A 131 -6.308 0.057 4.487 1.00 0.00 C ATOM 41 O THR A 131 -7.423 0.327 4.033 1.00 0.00 O ATOM 42 CB THR A 131 -6.184 -1.391 6.670 1.00 0.00 C ATOM 43 OG1 THR A 131 -7.518 -1.061 7.042 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.245 -0.451 7.453 1.00 0.00 C ATOM 0 H THR A 131 -4.136 -2.162 5.433 1.00 0.00 H new ATOM 0 HA THR A 131 -6.906 -1.942 4.701 1.00 0.00 H new ATOM 0 HB THR A 131 -5.877 -2.402 6.939 1.00 0.00 H new ATOM 0 HG1 THR A 131 -7.598 -1.076 8.019 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.421 -0.569 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 131 -4.208 -0.701 7.226 1.00 0.00 H new ATOM 0 HG23 THR A 131 -5.441 0.582 7.165 1.00 0.00 H new ATOM 52 N THR A 132 -5.282 0.936 4.450 1.00 0.00 N ATOM 53 CA THR A 132 -5.392 2.293 3.855 1.00 0.00 C ATOM 54 C THR A 132 -4.969 2.179 2.360 1.00 0.00 C ATOM 55 O THR A 132 -3.790 1.971 2.051 1.00 0.00 O ATOM 56 CB THR A 132 -4.515 3.291 4.669 1.00 0.00 C ATOM 57 OG1 THR A 132 -4.915 3.296 6.037 1.00 0.00 O ATOM 58 CG2 THR A 132 -4.610 4.745 4.173 1.00 0.00 C ATOM 0 H THR A 132 -4.358 0.729 4.829 1.00 0.00 H new ATOM 0 HA THR A 132 -6.410 2.681 3.896 1.00 0.00 H new ATOM 0 HB THR A 132 -3.490 2.943 4.539 1.00 0.00 H new ATOM 0 HG1 THR A 132 -4.356 3.925 6.539 1.00 0.00 H new ATOM 0 HG21 THR A 132 -3.973 5.381 4.787 1.00 0.00 H new ATOM 0 HG22 THR A 132 -4.282 4.797 3.135 1.00 0.00 H new ATOM 0 HG23 THR A 132 -5.642 5.087 4.245 1.00 0.00 H new ATOM 66 N VAL A 133 -5.955 2.321 1.453 1.00 0.00 N ATOM 67 CA VAL A 133 -5.736 2.215 -0.018 1.00 0.00 C ATOM 68 C VAL A 133 -5.434 3.635 -0.594 1.00 0.00 C ATOM 69 O VAL A 133 -6.326 4.356 -1.051 1.00 0.00 O ATOM 70 CB VAL A 133 -6.928 1.434 -0.680 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.345 2.042 -0.522 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.663 1.119 -2.169 1.00 0.00 C ATOM 0 H VAL A 133 -6.924 2.512 1.709 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.857 1.618 -0.261 1.00 0.00 H new ATOM 0 HB VAL A 133 -6.949 0.517 -0.091 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.072 1.405 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.595 2.112 0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.366 3.037 -0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.514 0.579 -2.584 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.522 2.050 -2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.766 0.506 -2.257 1.00 0.00 H new ATOM 82 N ASP A 134 -4.144 4.015 -0.548 1.00 0.00 N ATOM 83 CA ASP A 134 -3.646 5.321 -1.052 1.00 0.00 C ATOM 84 C ASP A 134 -2.169 5.105 -1.468 1.00 0.00 C ATOM 85 O ASP A 134 -1.348 4.639 -0.670 1.00 0.00 O ATOM 86 CB ASP A 134 -3.719 6.451 0.017 1.00 0.00 C ATOM 87 CG ASP A 134 -5.119 7.013 0.293 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.636 7.903 -0.382 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.721 6.409 1.367 1.00 0.00 O ATOM 0 H ASP A 134 -3.408 3.425 -0.159 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.273 5.642 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.310 6.069 0.952 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.075 7.270 -0.302 1.00 0.00 H new ATOM 95 N ALA A 135 -1.823 5.494 -2.710 1.00 0.00 N ATOM 96 CA ALA A 135 -0.422 5.418 -3.223 1.00 0.00 C ATOM 97 C ALA A 135 0.624 6.286 -2.447 1.00 0.00 C ATOM 98 O ALA A 135 1.744 5.815 -2.227 1.00 0.00 O ATOM 99 CB ALA A 135 -0.435 5.797 -4.716 1.00 0.00 C ATOM 0 H ALA A 135 -2.490 5.867 -3.386 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.087 4.393 -3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.579 5.748 -5.113 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.072 5.101 -5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.821 6.810 -4.831 1.00 0.00 H new ATOM 105 N LYS A 136 0.260 7.516 -2.017 1.00 0.00 N ATOM 106 CA LYS A 136 1.110 8.365 -1.129 1.00 0.00 C ATOM 107 C LYS A 136 1.300 7.830 0.333 1.00 0.00 C ATOM 108 O LYS A 136 2.334 8.126 0.940 1.00 0.00 O ATOM 109 CB LYS A 136 0.596 9.838 -1.160 1.00 0.00 C ATOM 110 CG LYS A 136 -0.903 10.179 -0.937 1.00 0.00 C ATOM 111 CD LYS A 136 -1.432 10.065 0.510 1.00 0.00 C ATOM 112 CE LYS A 136 -2.895 10.511 0.704 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.081 11.971 0.599 1.00 0.00 N ATOM 0 H LYS A 136 -0.626 7.953 -2.271 1.00 0.00 H new ATOM 0 HA LYS A 136 2.118 8.320 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.161 10.387 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.874 10.250 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -1.075 11.198 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.499 9.522 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.337 9.029 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.796 10.663 1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.519 10.018 -0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.242 10.177 1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.085 12.204 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.510 12.447 1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.779 12.293 -0.343 1.00 0.00 H new ATOM 126 N PHE A 137 0.351 7.041 0.882 1.00 0.00 N ATOM 127 CA PHE A 137 0.488 6.387 2.213 1.00 0.00 C ATOM 128 C PHE A 137 1.382 5.106 2.157 1.00 0.00 C ATOM 129 O PHE A 137 2.280 4.966 2.992 1.00 0.00 O ATOM 130 CB PHE A 137 -0.942 6.075 2.748 1.00 0.00 C ATOM 131 CG PHE A 137 -0.999 5.609 4.217 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.885 4.250 4.540 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.174 6.543 5.244 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.938 3.836 5.868 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.235 6.125 6.571 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.117 4.773 6.882 1.00 0.00 C ATOM 0 H PHE A 137 -0.534 6.836 0.419 1.00 0.00 H new ATOM 0 HA PHE A 137 0.999 7.065 2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.557 6.969 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.389 5.304 2.120 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.755 3.520 3.755 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.262 7.593 5.007 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.840 2.788 6.112 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.374 6.850 7.359 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.164 4.451 7.912 1.00 0.00 H new ATOM 146 N ARG A 138 1.116 4.184 1.208 1.00 0.00 N ATOM 147 CA ARG A 138 1.797 2.870 1.113 1.00 0.00 C ATOM 148 C ARG A 138 3.312 2.999 0.725 1.00 0.00 C ATOM 149 O ARG A 138 3.592 3.582 -0.330 1.00 0.00 O ATOM 150 CB ARG A 138 1.092 1.990 0.051 1.00 0.00 C ATOM 151 CG ARG A 138 -0.344 1.537 0.400 1.00 0.00 C ATOM 152 CD ARG A 138 -0.957 0.685 -0.724 1.00 0.00 C ATOM 153 NE ARG A 138 -2.284 0.156 -0.335 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.968 -0.777 -1.022 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.555 -1.304 -2.173 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.114 -1.199 -0.522 1.00 0.00 N ATOM 0 H ARG A 138 0.417 4.329 0.479 1.00 0.00 H new ATOM 0 HA ARG A 138 1.739 2.415 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.061 2.542 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.701 1.103 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.330 0.963 1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.969 2.412 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.054 1.287 -1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.289 -0.143 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.710 0.525 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -1.671 -1.003 -2.584 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.122 -2.009 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.456 -0.819 0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -4.657 -1.906 -1.018 1.00 0.00 H new ATOM 169 N PRO A 139 4.301 2.452 1.496 1.00 0.00 N ATOM 170 CA PRO A 139 5.743 2.490 1.124 1.00 0.00 C ATOM 171 C PRO A 139 6.117 1.706 -0.170 1.00 0.00 C ATOM 172 O PRO A 139 5.390 0.802 -0.601 1.00 0.00 O ATOM 173 CB PRO A 139 6.433 1.890 2.369 1.00 0.00 C ATOM 174 CG PRO A 139 5.456 2.102 3.524 1.00 0.00 C ATOM 175 CD PRO A 139 4.085 1.953 2.868 1.00 0.00 C ATOM 0 HA PRO A 139 6.054 3.504 0.875 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.647 0.831 2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.385 2.384 2.565 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.604 1.366 4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.579 3.086 3.977 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.750 0.916 2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.325 2.534 3.391 1.00 0.00 H new ATOM 183 N ASN A 140 7.278 2.045 -0.764 1.00 0.00 N ATOM 184 CA ASN A 140 7.790 1.365 -1.989 1.00 0.00 C ATOM 185 C ASN A 140 8.322 -0.056 -1.628 1.00 0.00 C ATOM 186 O ASN A 140 9.331 -0.212 -0.932 1.00 0.00 O ATOM 187 CB ASN A 140 8.839 2.252 -2.724 1.00 0.00 C ATOM 188 CG ASN A 140 10.137 2.651 -1.980 1.00 0.00 C ATOM 189 OD1 ASN A 140 10.127 3.494 -1.084 1.00 0.00 O ATOM 190 ND2 ASN A 140 11.270 2.066 -2.338 1.00 0.00 N ATOM 0 H ASN A 140 7.887 2.787 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 140 6.973 1.226 -2.697 1.00 0.00 H new ATOM 0 HB2 ASN A 140 9.129 1.731 -3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 140 8.338 3.171 -3.028 1.00 0.00 H new ATOM 0 HD21 ASN A 140 12.142 2.314 -1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 140 11.271 1.368 -3.082 1.00 0.00 H new ATOM 197 N GLY A 141 7.573 -1.081 -2.072 1.00 0.00 N ATOM 198 CA GLY A 141 7.811 -2.491 -1.680 1.00 0.00 C ATOM 199 C GLY A 141 7.381 -2.817 -0.227 1.00 0.00 C ATOM 200 O GLY A 141 8.194 -3.343 0.538 1.00 0.00 O ATOM 0 H GLY A 141 6.787 -0.961 -2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.270 -3.145 -2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.871 -2.716 -1.795 1.00 0.00 H new ATOM 204 N CYS A 142 6.114 -2.526 0.138 1.00 0.00 N ATOM 205 CA CYS A 142 5.596 -2.755 1.512 1.00 0.00 C ATOM 206 C CYS A 142 5.047 -4.197 1.725 1.00 0.00 C ATOM 207 O CYS A 142 4.763 -4.929 0.770 1.00 0.00 O ATOM 208 CB CYS A 142 4.498 -1.699 1.784 1.00 0.00 C ATOM 209 SG CYS A 142 2.905 -2.162 1.066 1.00 0.00 S ATOM 0 H CYS A 142 5.425 -2.130 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 142 6.420 -2.652 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.384 -1.566 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.812 -0.738 1.376 1.00 0.00 H new ATOM 214 N THR A 143 4.856 -4.575 3.006 1.00 0.00 N ATOM 215 CA THR A 143 4.202 -5.861 3.383 1.00 0.00 C ATOM 216 C THR A 143 2.664 -5.591 3.389 1.00 0.00 C ATOM 217 O THR A 143 2.117 -5.045 4.354 1.00 0.00 O ATOM 218 CB THR A 143 4.760 -6.364 4.750 1.00 0.00 C ATOM 219 OG1 THR A 143 6.174 -6.529 4.665 1.00 0.00 O ATOM 220 CG2 THR A 143 4.181 -7.721 5.192 1.00 0.00 C ATOM 0 H THR A 143 5.144 -4.010 3.805 1.00 0.00 H new ATOM 0 HA THR A 143 4.414 -6.664 2.677 1.00 0.00 H new ATOM 0 HB THR A 143 4.471 -5.607 5.479 1.00 0.00 H new ATOM 0 HG1 THR A 143 6.519 -6.843 5.527 1.00 0.00 H new ATOM 0 HG21 THR A 143 4.615 -8.007 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 143 3.099 -7.639 5.293 1.00 0.00 H new ATOM 0 HG23 THR A 143 4.419 -8.479 4.446 1.00 0.00 H new ATOM 228 N ASP A 144 1.998 -5.962 2.278 1.00 0.00 N ATOM 229 CA ASP A 144 0.562 -5.667 2.050 1.00 0.00 C ATOM 230 C ASP A 144 -0.235 -6.973 2.270 1.00 0.00 C ATOM 231 O ASP A 144 -0.472 -7.797 1.386 1.00 0.00 O ATOM 232 CB ASP A 144 0.423 -5.056 0.627 1.00 0.00 C ATOM 233 CG ASP A 144 -0.938 -4.398 0.356 1.00 0.00 C ATOM 234 OD1 ASP A 144 -1.958 -5.032 0.089 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.878 -3.031 0.443 1.00 0.00 O ATOM 236 OXT ASP A 144 -0.641 -7.111 3.574 1.00 0.00 O ATOM 0 H ASP A 144 2.436 -6.474 1.512 1.00 0.00 H new ATOM 0 HA ASP A 144 0.154 -4.935 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.208 -4.314 0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.588 -5.841 -0.111 1.00 0.00 H new TER 243 ASP A 144