USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 258 THR OG1 : rot -68:sc= 1.16 USER MOD Single : A 259 THR OG1 : rot -77:sc= 1.22 USER MOD Single : A 262 THR OG1 : rot 91:sc= 1.31 USER MOD Single : A 263 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.785 -5.262 -4.761 1.00 0.79 N ATOM 62 CA VAL A 253 1.935 -4.358 -4.706 1.00 0.90 C ATOM 63 C VAL A 253 1.738 -3.109 -5.573 1.00 0.81 C ATOM 64 O VAL A 253 1.808 -1.983 -5.079 1.00 0.75 O ATOM 65 CB VAL A 253 3.214 -5.104 -5.148 1.00 1.18 C ATOM 66 CG1 VAL A 253 2.991 -5.865 -6.453 1.00 1.24 C ATOM 67 CG2 VAL A 253 4.391 -4.150 -5.268 1.00 1.38 C ATOM 0 HA VAL A 253 2.035 -4.026 -3.673 1.00 0.90 H new ATOM 0 HB VAL A 253 3.452 -5.835 -4.375 1.00 1.18 H new ATOM 0 HG11 VAL A 253 3.910 -6.379 -6.736 1.00 1.24 H new ATOM 0 HG12 VAL A 253 2.194 -6.596 -6.316 1.00 1.24 H new ATOM 0 HG13 VAL A 253 2.710 -5.164 -7.239 1.00 1.24 H new ATOM 0 HG21 VAL A 253 5.277 -4.703 -5.580 1.00 1.38 H new ATOM 0 HG22 VAL A 253 4.163 -3.382 -6.007 1.00 1.38 H new ATOM 0 HG23 VAL A 253 4.578 -3.680 -4.303 1.00 1.38 H new ATOM 77 N GLY A 254 1.493 -3.329 -6.857 1.00 0.88 N ATOM 78 CA GLY A 254 1.284 -2.228 -7.795 1.00 0.95 C ATOM 79 C GLY A 254 0.172 -1.288 -7.357 1.00 0.79 C ATOM 80 O GLY A 254 0.350 -0.068 -7.328 1.00 0.84 O ATOM 0 H GLY A 254 1.434 -4.257 -7.275 1.00 0.88 H new ATOM 0 HA2 GLY A 254 2.211 -1.664 -7.900 1.00 0.95 H new ATOM 0 HA3 GLY A 254 1.045 -2.634 -8.778 1.00 0.95 H new ATOM 84 N LEU A 255 -0.970 -1.859 -6.986 1.00 0.66 N ATOM 85 CA LEU A 255 -2.106 -1.073 -6.517 1.00 0.66 C ATOM 86 C LEU A 255 -1.743 -0.269 -5.275 1.00 0.52 C ATOM 87 O LEU A 255 -2.054 0.918 -5.170 1.00 0.61 O ATOM 88 CB LEU A 255 -3.286 -1.982 -6.201 1.00 0.71 C ATOM 89 CG LEU A 255 -4.308 -2.107 -7.320 1.00 0.97 C ATOM 90 CD1 LEU A 255 -5.443 -3.022 -6.894 1.00 1.09 C ATOM 91 CD2 LEU A 255 -4.836 -0.732 -7.699 1.00 1.21 C ATOM 0 H LEU A 255 -1.133 -2.866 -7.001 1.00 0.66 H new ATOM 0 HA LEU A 255 -2.381 -0.382 -7.314 1.00 0.66 H new ATOM 0 HB2 LEU A 255 -2.908 -2.975 -5.960 1.00 0.71 H new ATOM 0 HB3 LEU A 255 -3.788 -1.607 -5.309 1.00 0.71 H new ATOM 0 HG LEU A 255 -3.827 -2.545 -8.195 1.00 0.97 H new ATOM 0 HD11 LEU A 255 -6.168 -3.103 -7.704 1.00 1.09 H new ATOM 0 HD12 LEU A 255 -5.046 -4.010 -6.662 1.00 1.09 H new ATOM 0 HD13 LEU A 255 -5.930 -2.610 -6.010 1.00 1.09 H new ATOM 0 HD21 LEU A 255 -5.567 -0.831 -8.501 1.00 1.21 H new ATOM 0 HD22 LEU A 255 -5.309 -0.272 -6.831 1.00 1.21 H new ATOM 0 HD23 LEU A 255 -4.010 -0.106 -8.036 1.00 1.21 H new ATOM 103 N GLY A 256 -1.083 -0.927 -4.333 1.00 0.40 N ATOM 104 CA GLY A 256 -0.691 -0.267 -3.109 1.00 0.39 C ATOM 105 C GLY A 256 0.299 0.867 -3.329 1.00 0.35 C ATOM 106 O GLY A 256 0.085 1.977 -2.849 1.00 0.37 O ATOM 0 H GLY A 256 -0.812 -1.908 -4.397 1.00 0.40 H new ATOM 0 HA2 GLY A 256 -1.580 0.126 -2.615 1.00 0.39 H new ATOM 0 HA3 GLY A 256 -0.249 -1.000 -2.434 1.00 0.39 H new ATOM 110 N ILE A 257 1.383 0.602 -4.058 1.00 0.50 N ATOM 111 CA ILE A 257 2.384 1.640 -4.310 1.00 0.67 C ATOM 112 C ILE A 257 1.807 2.809 -5.119 1.00 0.74 C ATOM 113 O ILE A 257 2.103 3.966 -4.828 1.00 0.80 O ATOM 114 CB ILE A 257 3.666 1.085 -4.989 1.00 0.95 C ATOM 115 CG1 ILE A 257 3.367 0.431 -6.341 1.00 1.07 C ATOM 116 CG2 ILE A 257 4.357 0.093 -4.067 1.00 1.06 C ATOM 117 CD1 ILE A 257 3.704 1.306 -7.530 1.00 1.31 C ATOM 0 H ILE A 257 1.589 -0.304 -4.478 1.00 0.50 H new ATOM 0 HA ILE A 257 2.674 2.017 -3.329 1.00 0.67 H new ATOM 0 HB ILE A 257 4.328 1.930 -5.177 1.00 0.95 H new ATOM 0 HG12 ILE A 257 3.929 -0.500 -6.416 1.00 1.07 H new ATOM 0 HG13 ILE A 257 2.310 0.170 -6.382 1.00 1.07 H new ATOM 0 HG21 ILE A 257 5.255 -0.290 -4.552 1.00 1.06 H new ATOM 0 HG22 ILE A 257 4.632 0.591 -3.137 1.00 1.06 H new ATOM 0 HG23 ILE A 257 3.681 -0.734 -3.850 1.00 1.06 H new ATOM 0 HD11 ILE A 257 3.465 0.775 -8.452 1.00 1.31 H new ATOM 0 HD12 ILE A 257 3.123 2.227 -7.480 1.00 1.31 H new ATOM 0 HD13 ILE A 257 4.767 1.547 -7.515 1.00 1.31 H new ATOM 129 N THR A 258 0.971 2.515 -6.119 1.00 0.82 N ATOM 130 CA THR A 258 0.363 3.575 -6.934 1.00 1.01 C ATOM 131 C THR A 258 -0.634 4.408 -6.127 1.00 0.95 C ATOM 132 O THR A 258 -0.629 5.639 -6.214 1.00 1.08 O ATOM 133 CB THR A 258 -0.348 3.024 -8.187 1.00 1.20 C ATOM 134 OG1 THR A 258 -1.240 1.966 -7.828 1.00 1.04 O ATOM 135 CG2 THR A 258 0.659 2.526 -9.213 1.00 1.40 C ATOM 0 H THR A 258 0.702 1.567 -6.382 1.00 0.82 H new ATOM 0 HA THR A 258 1.191 4.208 -7.254 1.00 1.01 H new ATOM 0 HB THR A 258 -0.920 3.838 -8.633 1.00 1.20 H new ATOM 0 HG1 THR A 258 -0.723 1.194 -7.517 1.00 1.04 H new ATOM 0 HG21 THR A 258 0.130 2.143 -10.086 1.00 1.40 H new ATOM 0 HG22 THR A 258 1.309 3.348 -9.514 1.00 1.40 H new ATOM 0 HG23 THR A 258 1.261 1.730 -8.775 1.00 1.40 H new ATOM 143 N THR A 259 -1.479 3.746 -5.331 1.00 0.83 N ATOM 144 CA THR A 259 -2.459 4.460 -4.508 1.00 0.91 C ATOM 145 C THR A 259 -1.757 5.315 -3.461 1.00 0.81 C ATOM 146 O THR A 259 -2.099 6.485 -3.278 1.00 0.96 O ATOM 147 CB THR A 259 -3.456 3.510 -3.807 1.00 0.93 C ATOM 148 OG1 THR A 259 -2.760 2.437 -3.164 1.00 0.74 O ATOM 149 CG2 THR A 259 -4.462 2.949 -4.802 1.00 1.10 C ATOM 0 H THR A 259 -1.505 2.730 -5.239 1.00 0.83 H new ATOM 0 HA THR A 259 -3.027 5.094 -5.188 1.00 0.91 H new ATOM 0 HB THR A 259 -3.994 4.086 -3.054 1.00 0.93 H new ATOM 0 HG1 THR A 259 -2.476 1.782 -3.836 1.00 0.74 H new ATOM 0 HG21 THR A 259 -5.153 2.283 -4.285 1.00 1.10 H new ATOM 0 HG22 THR A 259 -5.019 3.768 -5.257 1.00 1.10 H new ATOM 0 HG23 THR A 259 -3.935 2.393 -5.578 1.00 1.10 H new ATOM 157 N VAL A 260 -0.756 4.740 -2.796 1.00 0.59 N ATOM 158 CA VAL A 260 0.009 5.473 -1.792 1.00 0.54 C ATOM 159 C VAL A 260 0.730 6.667 -2.428 1.00 0.63 C ATOM 160 O VAL A 260 0.617 7.791 -1.938 1.00 0.72 O ATOM 161 CB VAL A 260 1.031 4.560 -1.080 1.00 0.47 C ATOM 162 CG1 VAL A 260 1.971 5.374 -0.205 1.00 0.61 C ATOM 163 CG2 VAL A 260 0.309 3.509 -0.250 1.00 0.55 C ATOM 0 H VAL A 260 -0.458 3.774 -2.934 1.00 0.59 H new ATOM 0 HA VAL A 260 -0.697 5.838 -1.047 1.00 0.54 H new ATOM 0 HB VAL A 260 1.628 4.058 -1.841 1.00 0.47 H new ATOM 0 HG11 VAL A 260 2.681 4.707 0.285 1.00 0.61 H new ATOM 0 HG12 VAL A 260 2.513 6.091 -0.822 1.00 0.61 H new ATOM 0 HG13 VAL A 260 1.394 5.908 0.550 1.00 0.61 H new ATOM 0 HG21 VAL A 260 1.041 2.872 0.247 1.00 0.55 H new ATOM 0 HG22 VAL A 260 -0.312 4.000 0.499 1.00 0.55 H new ATOM 0 HG23 VAL A 260 -0.320 2.901 -0.900 1.00 0.55 H new ATOM 173 N LEU A 261 1.442 6.421 -3.534 1.00 0.72 N ATOM 174 CA LEU A 261 2.158 7.483 -4.250 1.00 0.92 C ATOM 175 C LEU A 261 1.201 8.605 -4.648 1.00 1.07 C ATOM 176 O LEU A 261 1.497 9.786 -4.462 1.00 1.16 O ATOM 177 CB LEU A 261 2.832 6.917 -5.502 1.00 1.09 C ATOM 178 CG LEU A 261 4.359 7.016 -5.529 1.00 1.11 C ATOM 179 CD1 LEU A 261 4.804 8.471 -5.529 1.00 1.35 C ATOM 180 CD2 LEU A 261 4.968 6.273 -4.350 1.00 1.31 C ATOM 0 H LEU A 261 1.538 5.496 -3.953 1.00 0.72 H new ATOM 0 HA LEU A 261 2.919 7.888 -3.583 1.00 0.92 H new ATOM 0 HB2 LEU A 261 2.551 5.869 -5.602 1.00 1.09 H new ATOM 0 HB3 LEU A 261 2.436 7.438 -6.374 1.00 1.09 H new ATOM 0 HG LEU A 261 4.712 6.549 -6.448 1.00 1.11 H new ATOM 0 HD11 LEU A 261 5.893 8.518 -5.548 1.00 1.35 H new ATOM 0 HD12 LEU A 261 4.403 8.974 -6.409 1.00 1.35 H new ATOM 0 HD13 LEU A 261 4.435 8.964 -4.630 1.00 1.35 H new ATOM 0 HD21 LEU A 261 6.054 6.356 -4.389 1.00 1.31 H new ATOM 0 HD22 LEU A 261 4.604 6.707 -3.419 1.00 1.31 H new ATOM 0 HD23 LEU A 261 4.683 5.222 -4.396 1.00 1.31 H new ATOM 192 N THR A 262 0.044 8.217 -5.177 1.00 1.13 N ATOM 193 CA THR A 262 -0.985 9.174 -5.583 1.00 1.34 C ATOM 194 C THR A 262 -1.461 9.994 -4.384 1.00 1.32 C ATOM 195 O THR A 262 -1.560 11.217 -4.451 1.00 1.46 O ATOM 196 CB THR A 262 -2.198 8.450 -6.205 1.00 1.43 C ATOM 197 OG1 THR A 262 -1.794 7.724 -7.372 1.00 1.50 O ATOM 198 CG2 THR A 262 -3.299 9.434 -6.569 1.00 1.65 C ATOM 0 H THR A 262 -0.207 7.241 -5.336 1.00 1.13 H new ATOM 0 HA THR A 262 -0.541 9.836 -6.326 1.00 1.34 H new ATOM 0 HB THR A 262 -2.590 7.755 -5.463 1.00 1.43 H new ATOM 0 HG1 THR A 262 -1.539 6.812 -7.118 1.00 1.50 H new ATOM 0 HG21 THR A 262 -4.140 8.894 -7.005 1.00 1.65 H new ATOM 0 HG22 THR A 262 -3.630 9.958 -5.672 1.00 1.65 H new ATOM 0 HG23 THR A 262 -2.918 10.156 -7.291 1.00 1.65 H new ATOM 206 N MET A 263 -1.747 9.302 -3.286 1.00 1.18 N ATOM 207 CA MET A 263 -2.206 9.948 -2.058 1.00 1.22 C ATOM 208 C MET A 263 -1.144 10.902 -1.493 1.00 1.18 C ATOM 209 O MET A 263 -1.412 12.084 -1.266 1.00 1.30 O ATOM 210 CB MET A 263 -2.555 8.882 -1.018 1.00 1.13 C ATOM 211 CG MET A 263 -3.101 9.446 0.283 1.00 1.28 C ATOM 212 SD MET A 263 -3.428 8.163 1.505 1.00 1.32 S ATOM 213 CE MET A 263 -4.058 9.146 2.863 1.00 1.60 C ATOM 0 H MET A 263 -1.669 8.287 -3.220 1.00 1.18 H new ATOM 0 HA MET A 263 -3.092 10.538 -2.295 1.00 1.22 H new ATOM 0 HB2 MET A 263 -3.291 8.200 -1.444 1.00 1.13 H new ATOM 0 HB3 MET A 263 -1.663 8.294 -0.802 1.00 1.13 H new ATOM 0 HG2 MET A 263 -2.388 10.161 0.693 1.00 1.28 H new ATOM 0 HG3 MET A 263 -4.021 9.994 0.080 1.00 1.28 H new ATOM 0 HE1 MET A 263 -4.307 8.493 3.700 1.00 1.60 H new ATOM 0 HE2 MET A 263 -3.299 9.863 3.176 1.00 1.60 H new ATOM 0 HE3 MET A 263 -4.952 9.680 2.541 1.00 1.60 H new