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= -0.0296 X(o=-0.03,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 148 N VAL A 129 8.226 0.646 0.370 1.00 0.28 N ATOM 149 CA VAL A 129 7.097 1.555 0.231 1.00 0.35 C ATOM 150 C VAL A 129 6.047 0.991 -0.729 1.00 0.36 C ATOM 151 O VAL A 129 4.863 1.027 -0.436 1.00 0.40 O ATOM 152 CB VAL A 129 7.563 2.946 -0.249 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.442 2.816 -1.477 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.376 3.853 -0.533 1.00 0.47 C ATOM 0 HA VAL A 129 6.640 1.662 1.215 1.00 0.35 H new ATOM 0 HB VAL A 129 8.148 3.401 0.550 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.762 3.806 -1.802 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.317 2.213 -1.236 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.880 2.335 -2.278 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.734 4.826 -0.869 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.755 3.407 -1.309 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.787 3.977 0.376 1.00 0.47 H new ATOM 164 N ARG A 130 6.497 0.441 -1.856 1.00 0.34 N ATOM 165 CA ARG A 130 5.607 -0.160 -2.848 1.00 0.37 C ATOM 166 C ARG A 130 4.805 -1.319 -2.264 1.00 0.34 C ATOM 167 O ARG A 130 3.706 -1.620 -2.729 1.00 0.36 O ATOM 168 CB ARG A 130 6.434 -0.655 -4.029 1.00 0.39 C ATOM 169 CG ARG A 130 7.145 0.453 -4.780 1.00 0.45 C ATOM 170 CD ARG A 130 6.166 1.310 -5.564 1.00 0.57 C ATOM 171 NE ARG A 130 5.327 0.514 -6.463 1.00 1.41 N ATOM 172 CZ ARG A 130 3.997 0.617 -6.527 1.00 2.02 C ATOM 173 NH1 ARG A 130 3.351 1.463 -5.734 1.00 1.78 N ATOM 174 NH2 ARG A 130 3.314 -0.130 -7.384 1.00 3.02 N ATOM 0 H ARG A 130 7.485 0.399 -2.106 1.00 0.34 H new ATOM 0 HA ARG A 130 4.899 0.602 -3.172 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.173 -1.371 -3.669 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.782 -1.190 -4.719 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.694 1.078 -4.075 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.878 0.020 -5.461 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.531 1.860 -4.870 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.718 2.049 -6.145 1.00 0.57 H new ATOM 0 HE ARG A 130 5.786 -0.159 -7.077 1.00 1.41 H new ATOM 0 HH11 ARG A 130 3.870 2.039 -5.071 1.00 1.78 H new ATOM 0 HH12 ARG A 130 2.335 1.537 -5.787 1.00 1.78 H new ATOM 0 HH21 ARG A 130 3.804 -0.784 -7.995 1.00 3.02 H new ATOM 0 HH22 ARG A 130 2.298 -0.051 -7.433 1.00 3.02 H new ATOM 188 N GLU A 131 5.348 -1.961 -1.240 1.00 0.30 N ATOM 189 CA GLU A 131 4.670 -3.081 -0.607 1.00 0.29 C ATOM 190 C GLU A 131 3.590 -2.532 0.308 1.00 0.28 C ATOM 191 O GLU A 131 2.438 -2.969 0.285 1.00 0.27 O ATOM 192 CB GLU A 131 5.664 -3.923 0.194 1.00 0.35 C ATOM 193 CG GLU A 131 5.109 -5.263 0.643 1.00 0.35 C ATOM 194 CD GLU A 131 4.850 -6.192 -0.522 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.783 -6.915 -0.934 1.00 1.09 O ATOM 196 OE2 GLU A 131 3.705 -6.219 -1.021 1.00 1.96 O ATOM 0 H GLU A 131 6.253 -1.726 -0.831 1.00 0.30 H new ATOM 0 HA GLU A 131 4.224 -3.721 -1.368 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.553 -4.093 -0.413 1.00 0.35 H new ATOM 0 HB3 GLU A 131 5.980 -3.359 1.071 1.00 0.35 H new ATOM 0 HG2 GLU A 131 5.811 -5.733 1.332 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.181 -5.105 1.193 1.00 0.35 H new ATOM 203 N LEU A 132 3.999 -1.556 1.101 1.00 0.30 N ATOM 204 CA LEU A 132 3.097 -0.769 1.928 1.00 0.30 C ATOM 205 C LEU A 132 1.986 -0.177 1.068 1.00 0.27 C ATOM 206 O LEU A 132 0.814 -0.257 1.424 1.00 0.26 O ATOM 207 CB LEU A 132 3.931 0.325 2.631 1.00 0.33 C ATOM 208 CG LEU A 132 3.191 1.357 3.503 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.606 2.475 2.652 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.107 0.695 4.339 1.00 0.36 C ATOM 0 H LEU A 132 4.978 -1.284 1.190 1.00 0.30 H new ATOM 0 HA LEU A 132 2.616 -1.389 2.684 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.671 -0.172 3.259 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.480 0.870 1.863 1.00 0.33 H new ATOM 0 HG LEU A 132 3.921 1.796 4.184 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.090 3.189 3.294 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.408 2.983 2.117 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.900 2.055 1.935 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.603 1.449 4.944 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.383 0.214 3.681 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.557 -0.053 4.992 1.00 0.36 H new ATOM 222 N GLU A 133 2.365 0.378 -0.077 1.00 0.27 N ATOM 223 CA GLU A 133 1.418 0.972 -1.012 1.00 0.27 C ATOM 224 C GLU A 133 0.350 -0.023 -1.434 1.00 0.22 C ATOM 225 O GLU A 133 -0.796 0.348 -1.678 1.00 0.24 O ATOM 226 CB GLU A 133 2.151 1.508 -2.239 1.00 0.32 C ATOM 227 CG GLU A 133 2.932 2.778 -1.966 1.00 0.39 C ATOM 228 CD GLU A 133 3.467 3.406 -3.234 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.547 2.995 -3.700 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.795 4.303 -3.784 1.00 1.00 O ATOM 0 H GLU A 133 3.337 0.429 -0.383 1.00 0.27 H new ATOM 0 HA GLU A 133 0.922 1.798 -0.501 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.834 0.743 -2.608 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.427 1.699 -3.031 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.290 3.493 -1.452 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.762 2.555 -1.295 1.00 0.39 H new ATOM 237 N ALA A 134 0.726 -1.284 -1.507 1.00 0.22 N ATOM 238 CA ALA A 134 -0.216 -2.333 -1.856 1.00 0.21 C ATOM 239 C ALA A 134 -1.135 -2.638 -0.678 1.00 0.18 C ATOM 240 O ALA A 134 -2.328 -2.878 -0.859 1.00 0.21 O ATOM 241 CB ALA A 134 0.522 -3.586 -2.298 1.00 0.24 C ATOM 0 H ALA A 134 1.676 -1.609 -1.330 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.828 -1.985 -2.688 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.199 -4.361 -2.556 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.136 -3.358 -3.169 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.159 -3.938 -1.487 1.00 0.24 H new ATOM 247 N GLU A 135 -0.570 -2.590 0.527 1.00 0.17 N ATOM 248 CA GLU A 135 -1.314 -2.869 1.754 1.00 0.19 C ATOM 249 C GLU A 135 -2.447 -1.867 1.947 1.00 0.18 C ATOM 250 O GLU A 135 -3.551 -2.223 2.361 1.00 0.20 O ATOM 251 CB GLU A 135 -0.387 -2.804 2.968 1.00 0.25 C ATOM 252 CG GLU A 135 0.825 -3.714 2.868 1.00 0.34 C ATOM 253 CD GLU A 135 1.663 -3.713 4.131 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.715 -4.752 4.820 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.275 -2.670 4.445 1.00 2.19 O ATOM 0 H GLU A 135 0.411 -2.358 0.680 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.733 -3.871 1.663 1.00 0.19 H new ATOM 0 HB2 GLU A 135 -0.047 -1.776 3.099 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.954 -3.068 3.860 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.494 -4.731 2.657 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.442 -3.399 2.027 1.00 0.34 H new ATOM 262 N VAL A 136 -2.160 -0.613 1.641 1.00 0.18 N ATOM 263 CA VAL A 136 -3.116 0.465 1.839 1.00 0.20 C ATOM 264 C VAL A 136 -4.095 0.569 0.668 1.00 0.14 C ATOM 265 O VAL A 136 -5.299 0.706 0.873 1.00 0.13 O ATOM 266 CB VAL A 136 -2.394 1.819 2.076 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.124 1.916 1.247 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.308 2.994 1.765 1.00 0.31 C ATOM 0 H VAL A 136 -1.266 -0.314 1.252 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.692 0.228 2.733 1.00 0.20 H new ATOM 0 HB VAL A 136 -2.125 1.861 3.131 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.640 2.875 1.434 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.447 1.108 1.523 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.373 1.835 0.189 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.773 3.927 1.941 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.620 2.946 0.722 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.186 2.952 2.409 1.00 0.31 H new ATOM 278 N ALA A 137 -3.589 0.475 -0.554 1.00 0.14 N ATOM 279 CA ALA A 137 -4.429 0.614 -1.743 1.00 0.16 C ATOM 280 C ALA A 137 -5.493 -0.479 -1.833 1.00 0.16 C ATOM 281 O ALA A 137 -6.546 -0.279 -2.441 1.00 0.21 O ATOM 282 CB ALA A 137 -3.581 0.621 -2.996 1.00 0.23 C ATOM 0 H ALA A 137 -2.603 0.303 -0.751 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.948 1.568 -1.655 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.224 0.725 -3.870 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.882 1.457 -2.958 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.025 -0.314 -3.064 1.00 0.23 H new ATOM 288 N GLU A 138 -5.240 -1.623 -1.206 1.00 0.14 N ATOM 289 CA GLU A 138 -6.209 -2.719 -1.225 1.00 0.20 C ATOM 290 C GLU A 138 -7.237 -2.478 -0.145 1.00 0.19 C ATOM 291 O GLU A 138 -8.355 -2.986 -0.188 1.00 0.26 O ATOM 292 CB GLU A 138 -5.531 -4.073 -0.996 1.00 0.26 C ATOM 293 CG GLU A 138 -4.839 -4.195 0.353 1.00 0.28 C ATOM 294 CD GLU A 138 -4.342 -5.597 0.627 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.704 -6.172 1.677 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.589 -6.135 -0.210 1.00 0.64 O ATOM 0 H GLU A 138 -4.385 -1.817 -0.684 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.683 -2.746 -2.206 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.278 -4.862 -1.083 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.798 -4.240 -1.786 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -3.999 -3.502 0.390 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.532 -3.899 1.141 1.00 0.28 H new ATOM 303 N LEU A 139 -6.838 -1.668 0.810 1.00 0.15 N ATOM 304 CA LEU A 139 -7.653 -1.361 1.954 1.00 0.18 C ATOM 305 C LEU A 139 -8.710 -0.326 1.571 1.00 0.16 C ATOM 306 O LEU A 139 -9.819 -0.338 2.095 1.00 0.20 O ATOM 307 CB LEU A 139 -6.749 -0.843 3.070 1.00 0.21 C ATOM 308 CG LEU A 139 -7.141 -1.243 4.493 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.568 -0.818 4.811 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.972 -2.746 4.670 1.00 0.34 C ATOM 0 H LEU A 139 -5.931 -1.202 0.810 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.172 -2.253 2.304 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.735 -1.195 2.882 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.724 0.245 3.014 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.483 -0.728 5.192 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.818 -1.116 5.829 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.654 0.265 4.718 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.255 -1.298 4.114 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.252 -3.027 5.685 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.611 -3.270 3.959 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.932 -3.019 4.492 1.00 0.34 H new ATOM 322 N ARG A 140 -8.368 0.553 0.628 1.00 0.13 N ATOM 323 CA ARG A 140 -9.317 1.558 0.142 1.00 0.14 C ATOM 324 C ARG A 140 -10.527 0.857 -0.442 1.00 0.16 C ATOM 325 O ARG A 140 -11.665 1.298 -0.292 1.00 0.18 O ATOM 326 CB ARG A 140 -8.703 2.432 -0.960 1.00 0.16 C ATOM 327 CG ARG A 140 -7.207 2.634 -0.856 1.00 0.18 C ATOM 328 CD ARG A 140 -6.813 3.240 0.469 1.00 0.20 C ATOM 329 NE ARG A 140 -7.318 4.600 0.628 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.119 5.345 1.713 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.455 4.849 2.748 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.593 6.584 1.768 1.00 0.43 N ATOM 0 H ARG A 140 -7.449 0.591 0.188 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.590 2.191 0.986 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.927 1.982 -1.927 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.188 3.408 -0.942 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.702 1.677 -0.982 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.871 3.281 -1.666 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.193 2.617 1.278 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.726 3.246 0.555 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.856 5.004 -0.139 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.096 3.895 2.714 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.304 5.421 3.579 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.111 6.967 0.978 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.439 7.152 2.601 1.00 0.43 H new ATOM 346 N ARG A 141 -10.240 -0.255 -1.098 1.00 0.18 N ATOM 347 CA ARG A 141 -11.250 -1.082 -1.740 1.00 0.24 C ATOM 348 C ARG A 141 -12.242 -1.620 -0.716 1.00 0.26 C ATOM 349 O ARG A 141 -13.399 -1.894 -1.030 1.00 0.32 O ATOM 350 CB ARG A 141 -10.556 -2.229 -2.462 1.00 0.30 C ATOM 351 CG ARG A 141 -9.488 -1.745 -3.417 1.00 0.35 C ATOM 352 CD ARG A 141 -8.733 -2.895 -4.039 1.00 1.03 C ATOM 353 NE ARG A 141 -7.616 -2.424 -4.856 1.00 1.09 N ATOM 354 CZ ARG A 141 -6.473 -3.085 -5.013 1.00 1.95 C ATOM 355 NH1 ARG A 141 -6.305 -4.274 -4.450 1.00 2.86 N ATOM 356 NH2 ARG A 141 -5.500 -2.557 -5.742 1.00 1.95 N ATOM 0 H ARG A 141 -9.291 -0.613 -1.201 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.809 -0.480 -2.456 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.107 -2.899 -1.728 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.296 -2.809 -3.013 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -9.947 -1.144 -4.202 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.791 -1.097 -2.886 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -8.359 -3.553 -3.254 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -9.411 -3.486 -4.654 1.00 1.03 H new ATOM 0 HE ARG A 141 -7.720 -1.530 -5.337 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -7.054 -4.685 -3.894 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -5.426 -4.777 -4.573 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -5.629 -1.645 -6.181 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -4.622 -3.062 -5.864 1.00 1.95 H new ATOM 370 N GLN A 142 -11.773 -1.756 0.512 1.00 0.25 N ATOM 371 CA GLN A 142 -12.595 -2.252 1.604 1.00 0.29 C ATOM 372 C GLN A 142 -13.294 -1.092 2.306 1.00 0.26 C ATOM 373 O GLN A 142 -14.394 -1.241 2.847 1.00 0.34 O ATOM 374 CB GLN A 142 -11.717 -3.015 2.586 1.00 0.34 C ATOM 375 CG GLN A 142 -10.914 -4.114 1.917 1.00 0.39 C ATOM 376 CD GLN A 142 -9.781 -4.620 2.773 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.874 -4.649 4.001 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.692 -5.000 2.129 1.00 0.43 N ATOM 0 H GLN A 142 -10.816 -1.527 0.781 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.358 -2.922 1.209 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.036 -2.319 3.076 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.343 -3.450 3.365 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.577 -4.944 1.674 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.512 -3.741 0.975 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.661 -4.958 1.110 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.882 -5.335 2.650 1.00 0.43 H new