USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 142 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.138 0.936 0.303 1.00 0.28 N ATOM 149 CA VAL A 129 7.057 1.881 0.055 1.00 0.35 C ATOM 150 C VAL A 129 6.009 1.300 -0.896 1.00 0.36 C ATOM 151 O VAL A 129 4.825 1.350 -0.612 1.00 0.40 O ATOM 152 CB VAL A 129 7.591 3.222 -0.504 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.428 2.998 -1.747 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.446 4.178 -0.799 1.00 0.47 C ATOM 0 HA VAL A 129 6.581 2.073 1.017 1.00 0.35 H new ATOM 0 HB VAL A 129 8.228 3.672 0.258 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.791 3.956 -2.119 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.277 2.359 -1.504 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.820 2.518 -2.514 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.845 5.114 -1.191 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.779 3.731 -1.536 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.892 4.376 0.118 1.00 0.47 H new ATOM 164 N ARG A 130 6.462 0.727 -2.010 1.00 0.34 N ATOM 165 CA ARG A 130 5.569 0.132 -3.003 1.00 0.37 C ATOM 166 C ARG A 130 4.774 -1.030 -2.418 1.00 0.34 C ATOM 167 O ARG A 130 3.631 -1.268 -2.807 1.00 0.36 O ATOM 168 CB ARG A 130 6.389 -0.351 -4.193 1.00 0.39 C ATOM 169 CG ARG A 130 7.152 0.758 -4.889 1.00 0.45 C ATOM 170 CD ARG A 130 6.225 1.680 -5.665 1.00 0.57 C ATOM 171 NE ARG A 130 5.499 0.973 -6.719 1.00 1.41 N ATOM 172 CZ ARG A 130 4.680 1.568 -7.585 1.00 2.02 C ATOM 173 NH1 ARG A 130 4.481 2.879 -7.517 1.00 1.78 N ATOM 174 NH2 ARG A 130 4.065 0.855 -8.520 1.00 3.02 N ATOM 0 H ARG A 130 7.452 0.662 -2.249 1.00 0.34 H new ATOM 0 HA ARG A 130 4.858 0.894 -3.323 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.094 -1.110 -3.854 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.725 -0.831 -4.912 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.706 1.337 -4.150 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.885 0.324 -5.569 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.512 2.137 -4.979 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.806 2.489 -6.107 1.00 0.57 H new ATOM 0 HE ARG A 130 5.627 -0.036 -6.796 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.955 3.430 -6.802 1.00 1.78 H new ATOM 0 HH12 ARG A 130 3.854 3.335 -8.180 1.00 1.78 H new ATOM 0 HH21 ARG A 130 4.219 -0.152 -8.577 1.00 3.02 H new ATOM 0 HH22 ARG A 130 3.439 1.314 -9.181 1.00 3.02 H new ATOM 188 N GLU A 131 5.377 -1.745 -1.484 1.00 0.30 N ATOM 189 CA GLU A 131 4.704 -2.849 -0.818 1.00 0.29 C ATOM 190 C GLU A 131 3.644 -2.292 0.117 1.00 0.28 C ATOM 191 O GLU A 131 2.509 -2.764 0.155 1.00 0.27 O ATOM 192 CB GLU A 131 5.717 -3.694 -0.047 1.00 0.35 C ATOM 193 CG GLU A 131 5.101 -4.867 0.689 1.00 0.35 C ATOM 194 CD GLU A 131 6.144 -5.842 1.181 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.640 -6.646 0.365 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.485 -5.801 2.382 1.00 1.96 O ATOM 0 H GLU A 131 6.333 -1.581 -1.169 1.00 0.30 H new ATOM 0 HA GLU A 131 4.225 -3.490 -1.559 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.469 -4.068 -0.742 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.235 -3.058 0.671 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.522 -4.499 1.536 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.406 -5.384 0.028 1.00 0.35 H new ATOM 203 N LEU A 132 4.038 -1.263 0.848 1.00 0.30 N ATOM 204 CA LEU A 132 3.127 -0.492 1.681 1.00 0.30 C ATOM 205 C LEU A 132 1.991 0.055 0.823 1.00 0.27 C ATOM 206 O LEU A 132 0.832 -0.007 1.215 1.00 0.26 O ATOM 207 CB LEU A 132 3.925 0.631 2.375 1.00 0.33 C ATOM 208 CG LEU A 132 3.155 1.594 3.293 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.497 2.701 2.484 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.125 0.851 4.135 1.00 0.36 C ATOM 0 H LEU A 132 5.004 -0.936 0.881 1.00 0.30 H new ATOM 0 HA LEU A 132 2.679 -1.119 2.452 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.715 0.166 2.965 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.412 1.224 1.601 1.00 0.33 H new ATOM 0 HG LEU A 132 3.873 2.050 3.974 1.00 0.33 H new ATOM 0 HD11 LEU A 132 1.958 3.370 3.154 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.261 3.263 1.948 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.799 2.264 1.769 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.597 1.560 4.773 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.411 0.352 3.480 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.629 0.109 4.755 1.00 0.36 H new ATOM 222 N GLU A 133 2.338 0.551 -0.361 1.00 0.27 N ATOM 223 CA GLU A 133 1.362 1.066 -1.317 1.00 0.27 C ATOM 224 C GLU A 133 0.297 0.026 -1.636 1.00 0.22 C ATOM 225 O GLU A 133 -0.874 0.355 -1.819 1.00 0.24 O ATOM 226 CB GLU A 133 2.063 1.512 -2.597 1.00 0.32 C ATOM 227 CG GLU A 133 2.896 2.764 -2.417 1.00 0.39 C ATOM 228 CD GLU A 133 2.095 3.936 -1.888 1.00 0.87 C ATOM 229 OE1 GLU A 133 2.592 4.649 -0.991 1.00 1.53 O ATOM 230 OE2 GLU A 133 0.961 4.156 -2.365 1.00 1.00 O ATOM 0 H GLU A 133 3.304 0.607 -0.685 1.00 0.27 H new ATOM 0 HA GLU A 133 0.868 1.925 -0.863 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.704 0.705 -2.952 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.315 1.689 -3.370 1.00 0.32 H new ATOM 0 HG2 GLU A 133 3.716 2.553 -1.731 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.342 3.038 -3.373 1.00 0.39 H new ATOM 237 N ALA A 134 0.710 -1.227 -1.681 1.00 0.22 N ATOM 238 CA ALA A 134 -0.208 -2.327 -1.929 1.00 0.21 C ATOM 239 C ALA A 134 -1.076 -2.587 -0.703 1.00 0.18 C ATOM 240 O ALA A 134 -2.269 -2.870 -0.823 1.00 0.21 O ATOM 241 CB ALA A 134 0.559 -3.583 -2.317 1.00 0.24 C ATOM 0 H ALA A 134 1.681 -1.511 -1.548 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.860 -2.051 -2.758 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.143 -4.397 -2.499 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.136 -3.392 -3.222 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.235 -3.861 -1.508 1.00 0.24 H new ATOM 247 N GLU A 135 -0.467 -2.473 0.473 1.00 0.17 N ATOM 248 CA GLU A 135 -1.166 -2.677 1.738 1.00 0.19 C ATOM 249 C GLU A 135 -2.326 -1.699 1.890 1.00 0.18 C ATOM 250 O GLU A 135 -3.407 -2.056 2.357 1.00 0.20 O ATOM 251 CB GLU A 135 -0.208 -2.498 2.915 1.00 0.25 C ATOM 252 CG GLU A 135 0.990 -3.429 2.873 1.00 0.34 C ATOM 253 CD GLU A 135 1.784 -3.413 4.162 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.467 -4.221 5.062 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.719 -2.596 4.289 1.00 2.19 O ATOM 0 H GLU A 135 0.520 -2.238 0.577 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.557 -3.694 1.734 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.145 -1.467 2.931 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.753 -2.663 3.844 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.649 -4.445 2.673 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.640 -3.142 2.046 1.00 0.34 H new ATOM 262 N VAL A 136 -2.088 -0.462 1.490 1.00 0.18 N ATOM 263 CA VAL A 136 -3.082 0.589 1.619 1.00 0.20 C ATOM 264 C VAL A 136 -4.087 0.549 0.469 1.00 0.14 C ATOM 265 O VAL A 136 -5.288 0.670 0.687 1.00 0.13 O ATOM 266 CB VAL A 136 -2.417 1.991 1.727 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.147 2.066 0.898 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.375 3.090 1.303 1.00 0.31 C ATOM 0 H VAL A 136 -1.209 -0.160 1.070 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.627 0.407 2.545 1.00 0.20 H new ATOM 0 HB VAL A 136 -2.157 2.141 2.775 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.707 3.059 0.995 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.437 1.318 1.251 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.384 1.875 -0.149 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.880 4.057 1.390 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.678 2.929 0.268 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.255 3.074 1.946 1.00 0.31 H new ATOM 278 N ALA A 137 -3.603 0.342 -0.748 1.00 0.14 N ATOM 279 CA ALA A 137 -4.470 0.329 -1.927 1.00 0.16 C ATOM 280 C ALA A 137 -5.517 -0.783 -1.869 1.00 0.16 C ATOM 281 O ALA A 137 -6.578 -0.674 -2.487 1.00 0.21 O ATOM 282 CB ALA A 137 -3.646 0.204 -3.192 1.00 0.23 C ATOM 0 H ALA A 137 -2.616 0.181 -0.949 1.00 0.14 H new ATOM 0 HA ALA A 137 -5.005 1.279 -1.937 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.308 0.196 -4.058 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.962 1.050 -3.266 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.074 -0.724 -3.164 1.00 0.23 H new ATOM 288 N GLU A 138 -5.241 -1.838 -1.110 1.00 0.14 N ATOM 289 CA GLU A 138 -6.197 -2.938 -0.985 1.00 0.20 C ATOM 290 C GLU A 138 -7.184 -2.611 0.115 1.00 0.19 C ATOM 291 O GLU A 138 -8.268 -3.183 0.210 1.00 0.26 O ATOM 292 CB GLU A 138 -5.501 -4.261 -0.665 1.00 0.26 C ATOM 293 CG GLU A 138 -4.872 -4.317 0.718 1.00 0.28 C ATOM 294 CD GLU A 138 -4.490 -5.726 1.110 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.320 -6.424 1.727 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.349 -6.138 0.814 1.00 0.64 O ATOM 0 H GLU A 138 -4.378 -1.957 -0.579 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.710 -3.053 -1.940 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.225 -5.071 -0.755 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.727 -4.441 -1.411 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -3.986 -3.682 0.739 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.571 -3.914 1.451 1.00 0.28 H new ATOM 303 N LEU A 139 -6.789 -1.663 0.933 1.00 0.15 N ATOM 304 CA LEU A 139 -7.574 -1.254 2.066 1.00 0.18 C ATOM 305 C LEU A 139 -8.668 -0.297 1.608 1.00 0.16 C ATOM 306 O LEU A 139 -9.762 -0.275 2.165 1.00 0.20 O ATOM 307 CB LEU A 139 -6.651 -0.595 3.090 1.00 0.21 C ATOM 308 CG LEU A 139 -6.999 -0.838 4.557 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.413 -0.373 4.871 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.834 -2.314 4.887 1.00 0.34 C ATOM 0 H LEU A 139 -5.911 -1.155 0.828 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.054 -2.115 2.531 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.635 -0.948 2.915 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.650 0.480 2.910 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.316 -0.256 5.176 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.632 -0.559 5.922 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.499 0.694 4.666 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.122 -0.920 4.250 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.083 -2.483 5.935 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.499 -2.904 4.256 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.802 -2.614 4.707 1.00 0.34 H new ATOM 322 N ARG A 140 -8.373 0.476 0.566 1.00 0.13 N ATOM 323 CA ARG A 140 -9.355 1.397 -0.006 1.00 0.14 C ATOM 324 C ARG A 140 -10.549 0.600 -0.502 1.00 0.16 C ATOM 325 O ARG A 140 -11.699 1.024 -0.395 1.00 0.18 O ATOM 326 CB ARG A 140 -8.769 2.186 -1.186 1.00 0.16 C ATOM 327 CG ARG A 140 -7.266 2.383 -1.139 1.00 0.18 C ATOM 328 CD ARG A 140 -6.831 3.110 0.113 1.00 0.20 C ATOM 329 NE ARG A 140 -7.179 4.528 0.083 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.854 5.396 1.037 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.246 4.982 2.142 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.151 6.679 0.890 1.00 0.43 N ATOM 0 H ARG A 140 -7.465 0.484 0.101 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.649 2.103 0.770 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -9.024 1.670 -2.112 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.248 3.164 -1.224 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.771 1.413 -1.186 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.946 2.947 -2.016 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.296 2.643 0.981 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.753 3.006 0.234 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.704 4.874 -0.720 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.026 3.993 2.263 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -5.999 5.652 2.870 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.628 6.999 0.047 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -6.903 7.347 1.620 1.00 0.43 H new ATOM 346 N ARG A 141 -10.240 -0.577 -1.029 1.00 0.18 N ATOM 347 CA ARG A 141 -11.247 -1.508 -1.533 1.00 0.24 C ATOM 348 C ARG A 141 -12.230 -1.877 -0.428 1.00 0.26 C ATOM 349 O ARG A 141 -13.415 -2.101 -0.675 1.00 0.32 O ATOM 350 CB ARG A 141 -10.573 -2.778 -2.061 1.00 0.30 C ATOM 351 CG ARG A 141 -9.579 -2.529 -3.179 1.00 0.35 C ATOM 352 CD ARG A 141 -10.260 -2.029 -4.441 1.00 1.03 C ATOM 353 NE ARG A 141 -9.295 -1.753 -5.499 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.617 -1.537 -6.772 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.887 -1.575 -7.161 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.663 -1.283 -7.657 1.00 1.95 N ATOM 0 H ARG A 141 -9.282 -0.916 -1.120 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.789 -1.022 -2.344 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.061 -3.275 -1.237 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.342 -3.464 -2.418 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.840 -1.798 -2.851 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.040 -3.451 -3.398 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.977 -2.773 -4.787 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.824 -1.123 -4.217 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.307 -1.724 -5.246 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.623 -1.771 -6.482 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -11.126 -1.408 -8.138 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.687 -1.254 -7.361 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.905 -1.117 -8.634 1.00 1.95 H new ATOM 370 N GLN A 142 -11.720 -1.931 0.790 1.00 0.25 N ATOM 371 CA GLN A 142 -12.522 -2.269 1.951 1.00 0.29 C ATOM 372 C GLN A 142 -13.240 -1.031 2.473 1.00 0.26 C ATOM 373 O GLN A 142 -14.400 -1.101 2.872 1.00 0.34 O ATOM 374 CB GLN A 142 -11.622 -2.859 3.032 1.00 0.34 C ATOM 375 CG GLN A 142 -10.825 -4.051 2.539 1.00 0.39 C ATOM 376 CD GLN A 142 -9.662 -4.397 3.434 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.713 -4.209 4.649 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.591 -4.883 2.831 1.00 0.43 N ATOM 0 H GLN A 142 -10.740 -1.742 1.001 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.274 -3.007 1.670 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.936 -2.090 3.389 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.232 -3.161 3.883 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.485 -4.915 2.461 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.454 -3.842 1.536 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.594 -5.022 1.821 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.762 -5.119 3.376 1.00 0.43 H new