USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= -0.135 K(o=-0.14,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.556 -7.829 -0.099 1.00 0.00 N ATOM 57 CA GLU A 4 -7.129 -8.122 -0.033 1.00 0.00 C ATOM 58 C GLU A 4 -6.347 -7.258 -1.016 1.00 0.00 C ATOM 59 O GLU A 4 -5.191 -6.913 -0.773 1.00 0.00 O ATOM 60 CB GLU A 4 -6.878 -9.603 -0.325 1.00 0.00 C ATOM 61 CG GLU A 4 -5.748 -10.202 0.494 1.00 0.00 C ATOM 62 CD GLU A 4 -6.112 -10.370 1.955 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.991 -9.625 2.438 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.517 -11.246 2.619 1.00 0.00 O ATOM 0 HA GLU A 4 -6.784 -7.893 0.975 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.793 -10.163 -0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.650 -9.722 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.477 -11.172 0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.868 -9.564 0.414 1.00 0.00 H new ATOM 71 N GLN A 5 -6.985 -6.913 -2.130 1.00 0.00 N ATOM 72 CA GLN A 5 -6.350 -6.089 -3.152 1.00 0.00 C ATOM 73 C GLN A 5 -6.275 -4.632 -2.709 1.00 0.00 C ATOM 74 O GLN A 5 -5.342 -3.912 -3.066 1.00 0.00 O ATOM 75 CB GLN A 5 -7.116 -6.196 -4.472 1.00 0.00 C ATOM 76 CG GLN A 5 -7.474 -7.622 -4.854 1.00 0.00 C ATOM 77 CD GLN A 5 -7.528 -7.828 -6.355 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.393 -6.880 -7.129 1.00 0.00 O ATOM 79 NE2 GLN A 5 -7.725 -9.072 -6.776 1.00 0.00 N ATOM 0 H GLN A 5 -7.942 -7.192 -2.348 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.334 -6.456 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.031 -5.608 -4.400 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.515 -5.756 -5.268 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.741 -8.304 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.441 -7.878 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.832 -9.828 -6.100 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.769 -9.271 -7.775 1.00 0.00 H new ATOM 88 N ARG A 6 -7.264 -4.204 -1.931 1.00 0.00 N ATOM 89 CA ARG A 6 -7.308 -2.831 -1.439 1.00 0.00 C ATOM 90 C ARG A 6 -6.136 -2.551 -0.507 1.00 0.00 C ATOM 91 O ARG A 6 -5.491 -1.507 -0.599 1.00 0.00 O ATOM 92 CB ARG A 6 -8.628 -2.573 -0.711 1.00 0.00 C ATOM 93 CG ARG A 6 -9.125 -1.142 -0.840 1.00 0.00 C ATOM 94 CD ARG A 6 -8.588 -0.263 0.277 1.00 0.00 C ATOM 95 NE ARG A 6 -8.836 -0.841 1.596 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.007 -0.774 2.227 1.00 0.00 C ATOM 97 NH1 ARG A 6 -11.037 -0.153 1.665 1.00 0.00 N ATOM 98 NH2 ARG A 6 -10.148 -1.329 3.422 1.00 0.00 N ATOM 0 H ARG A 6 -8.044 -4.787 -1.628 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.235 -2.160 -2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.388 -3.249 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.503 -2.812 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.819 -0.735 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.215 -1.131 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.516 -0.118 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.053 0.721 0.219 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.067 -1.324 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.934 0.276 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.931 -0.105 2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.360 -1.807 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.045 -1.278 3.905 1.00 0.00 H new ATOM 112 N ALA A 7 -5.864 -3.494 0.387 1.00 0.00 N ATOM 113 CA ALA A 7 -4.767 -3.355 1.338 1.00 0.00 C ATOM 114 C ALA A 7 -3.442 -3.126 0.619 1.00 0.00 C ATOM 115 O ALA A 7 -2.545 -2.468 1.145 1.00 0.00 O ATOM 116 CB ALA A 7 -4.681 -4.589 2.225 1.00 0.00 C ATOM 0 H ALA A 7 -6.389 -4.364 0.474 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.967 -2.484 1.962 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.858 -4.473 2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.615 -4.709 2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.508 -5.470 1.607 1.00 0.00 H new ATOM 122 N ILE A 8 -3.328 -3.673 -0.586 1.00 0.00 N ATOM 123 CA ILE A 8 -2.115 -3.529 -1.381 1.00 0.00 C ATOM 124 C ILE A 8 -2.003 -2.128 -1.968 1.00 0.00 C ATOM 125 O ILE A 8 -1.011 -1.430 -1.756 1.00 0.00 O ATOM 126 CB ILE A 8 -2.076 -4.557 -2.528 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.320 -5.967 -1.985 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.745 -4.486 -3.262 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.216 -6.467 -1.079 1.00 0.00 C ATOM 0 H ILE A 8 -4.062 -4.221 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.274 -3.705 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.869 -4.319 -3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.262 -5.978 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.431 -6.656 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.735 -5.219 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.611 -3.487 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.066 -4.701 -2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.457 -7.472 -0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.275 -6.489 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.119 -5.801 -0.222 1.00 0.00 H new ATOM 141 N ARG A 9 -3.027 -1.726 -2.709 1.00 0.00 N ATOM 142 CA ARG A 9 -3.056 -0.410 -3.337 1.00 0.00 C ATOM 143 C ARG A 9 -2.780 0.694 -2.322 1.00 0.00 C ATOM 144 O ARG A 9 -2.066 1.654 -2.612 1.00 0.00 O ATOM 145 CB ARG A 9 -4.412 -0.179 -4.004 1.00 0.00 C ATOM 146 CG ARG A 9 -4.884 -1.352 -4.850 1.00 0.00 C ATOM 147 CD ARG A 9 -5.049 -0.961 -6.311 1.00 0.00 C ATOM 148 NE ARG A 9 -6.454 -0.793 -6.677 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.271 -1.804 -6.962 1.00 0.00 C ATOM 150 NH1 ARG A 9 -6.831 -3.055 -6.923 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.534 -1.562 -7.288 1.00 0.00 N ATOM 0 H ARG A 9 -3.853 -2.295 -2.891 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.271 -0.379 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.156 0.025 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.352 0.710 -4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.168 -2.170 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.833 -1.721 -4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.511 -0.032 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.598 -1.725 -6.944 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.830 0.154 -6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.861 -3.247 -6.673 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.463 -3.825 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.878 -0.602 -7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.162 -2.336 -7.507 1.00 0.00 H new ATOM 165 N LEU A 10 -3.350 0.553 -1.131 1.00 0.00 N ATOM 166 CA LEU A 10 -3.165 1.539 -0.073 1.00 0.00 C ATOM 167 C LEU A 10 -1.824 1.344 0.628 1.00 0.00 C ATOM 168 O LEU A 10 -1.251 2.291 1.167 1.00 0.00 O ATOM 169 CB LEU A 10 -4.305 1.451 0.944 1.00 0.00 C ATOM 170 CG LEU A 10 -4.394 0.128 1.708 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.512 0.166 2.946 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.838 -0.172 2.085 1.00 0.00 C ATOM 0 H LEU A 10 -3.944 -0.235 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.173 2.528 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.192 2.261 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.249 1.616 0.424 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.036 -0.671 1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.588 -0.783 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.477 0.334 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.838 0.974 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.884 -1.116 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.223 0.629 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.443 -0.243 1.181 1.00 0.00 H new ATOM 184 N ALA A 11 -1.327 0.111 0.617 1.00 0.00 N ATOM 185 CA ALA A 11 -0.053 -0.205 1.252 1.00 0.00 C ATOM 186 C ALA A 11 1.110 0.431 0.497 1.00 0.00 C ATOM 187 O ALA A 11 2.143 0.751 1.086 1.00 0.00 O ATOM 188 CB ALA A 11 0.133 -1.712 1.338 1.00 0.00 C ATOM 0 H ALA A 11 -1.787 -0.685 0.175 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.066 0.207 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.088 -1.934 1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.675 -2.145 1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.120 -2.138 0.335 1.00 0.00 H new