USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 15 GLN : amide:sc= -0.0567 X(o=-0.057,f=-0.44) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.97 F(o=-1.7,f=-0.97) USER MOD Single : A 18 GLN : amide:sc= -0.02 X(o=-0.02,f=-0.071) USER MOD Single : A 19 HIS : no HD1:sc= -0.224 X(o=-0.22,f=0.04) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 3.043 -3.737 -3.194 1.00 0.00 N ATOM 49 CA GLN A 15 2.202 -3.014 -4.132 1.00 0.00 C ATOM 50 C GLN A 15 2.525 -1.519 -4.093 1.00 0.00 C ATOM 51 O GLN A 15 1.861 -0.719 -4.750 1.00 0.00 O ATOM 52 CB GLN A 15 0.720 -3.262 -3.844 1.00 0.00 C ATOM 53 CG GLN A 15 0.340 -4.715 -4.138 1.00 0.00 C ATOM 54 CD GLN A 15 -0.283 -4.846 -5.530 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.132 -4.070 -5.935 1.00 0.00 O ATOM 56 NE2 GLN A 15 0.185 -5.872 -6.236 1.00 0.00 N ATOM 0 HA GLN A 15 2.411 -3.385 -5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.505 -3.030 -2.801 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.111 -2.593 -4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.225 -5.347 -4.070 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.364 -5.070 -3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.897 -6.484 -5.836 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.168 -6.047 -7.177 1.00 0.00 H new ATOM 65 N TYR A 16 3.546 -1.188 -3.316 1.00 0.00 N ATOM 66 CA TYR A 16 3.965 0.197 -3.181 1.00 0.00 C ATOM 67 C TYR A 16 5.210 0.477 -4.025 1.00 0.00 C ATOM 68 O TYR A 16 5.605 1.630 -4.193 1.00 0.00 O ATOM 69 CB TYR A 16 4.312 0.392 -1.704 1.00 0.00 C ATOM 70 CG TYR A 16 4.408 1.857 -1.275 1.00 0.00 C ATOM 71 CD1 TYR A 16 3.261 2.570 -0.992 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.642 2.466 -1.171 1.00 0.00 C ATOM 73 CE1 TYR A 16 3.351 3.949 -0.589 1.00 0.00 C ATOM 74 CE2 TYR A 16 5.733 3.845 -0.767 1.00 0.00 C ATOM 75 CZ TYR A 16 4.583 4.519 -0.497 1.00 0.00 C ATOM 76 OH TYR A 16 4.669 5.822 -0.115 1.00 0.00 O ATOM 0 H TYR A 16 4.095 -1.855 -2.774 1.00 0.00 H new ATOM 0 HA TYR A 16 3.177 0.870 -3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.557 -0.105 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.263 -0.099 -1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.295 2.093 -1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.540 1.908 -1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.461 4.518 -0.365 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.693 4.333 -0.680 1.00 0.00 H new ATOM 0 HH TYR A 16 5.610 6.095 -0.092 1.00 0.00 H new ATOM 86 N GLN A 17 5.795 -0.598 -4.535 1.00 0.00 N ATOM 87 CA GLN A 17 6.987 -0.482 -5.357 1.00 0.00 C ATOM 88 C GLN A 17 6.694 -0.950 -6.785 1.00 0.00 C ATOM 89 O GLN A 17 7.579 -1.462 -7.468 1.00 0.00 O ATOM 90 CB GLN A 17 8.150 -1.269 -4.750 1.00 0.00 C ATOM 91 CG GLN A 17 9.465 -0.498 -4.887 1.00 0.00 C ATOM 92 CD GLN A 17 10.065 -0.683 -6.283 1.00 0.00 C ATOM 93 OE1 GLN A 17 9.582 0.156 -7.195 1.00 0.00 O flip ATOM 94 NE2 GLN A 17 10.911 -1.529 -6.515 1.00 0.00 N flip ATOM 0 H GLN A 17 5.465 -1.553 -4.394 1.00 0.00 H new ATOM 0 HA GLN A 17 7.281 0.567 -5.392 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.949 -1.468 -3.697 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.238 -2.236 -5.246 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.291 0.562 -4.699 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.173 -0.843 -4.134 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.238 -2.141 -5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.292 -1.625 -7.456 1.00 0.00 H new ATOM 103 N GLN A 18 5.449 -0.756 -7.192 1.00 0.00 N ATOM 104 CA GLN A 18 5.028 -1.151 -8.526 1.00 0.00 C ATOM 105 C GLN A 18 4.297 0.002 -9.216 1.00 0.00 C ATOM 106 O GLN A 18 3.771 -0.161 -10.316 1.00 0.00 O ATOM 107 CB GLN A 18 4.151 -2.404 -8.475 1.00 0.00 C ATOM 108 CG GLN A 18 4.825 -3.574 -9.194 1.00 0.00 C ATOM 109 CD GLN A 18 3.814 -4.359 -10.031 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.168 -3.835 -10.924 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.712 -5.642 -9.695 1.00 0.00 N ATOM 0 H GLN A 18 4.718 -0.331 -6.622 1.00 0.00 H new ATOM 0 HA GLN A 18 5.917 -1.392 -9.110 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.956 -2.674 -7.437 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.186 -2.196 -8.937 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.622 -3.200 -9.837 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.289 -4.236 -8.463 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.282 -6.018 -8.937 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.064 -6.250 -10.195 1.00 0.00 H new ATOM 120 N HIS A 19 4.288 1.142 -8.541 1.00 0.00 N ATOM 121 CA HIS A 19 3.630 2.322 -9.075 1.00 0.00 C ATOM 122 C HIS A 19 4.674 3.398 -9.382 1.00 0.00 C ATOM 123 O HIS A 19 4.377 4.382 -10.056 1.00 0.00 O ATOM 124 CB HIS A 19 2.537 2.813 -8.125 1.00 0.00 C ATOM 125 CG HIS A 19 1.276 1.982 -8.157 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.249 2.216 -9.055 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.889 0.920 -7.396 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.709 1.327 -8.833 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.310 0.525 -7.804 1.00 0.00 N ATOM 0 H HIS A 19 4.726 1.273 -7.629 1.00 0.00 H new ATOM 0 HA HIS A 19 3.131 2.070 -10.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.930 2.820 -7.108 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.287 3.844 -8.377 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.462 0.475 -6.596 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.642 1.251 -9.372 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.845 -0.250 -7.413 1.00 0.00 H new ATOM 137 N GLY A 20 5.876 3.171 -8.873 1.00 0.00 N ATOM 138 CA GLY A 20 6.968 4.108 -9.084 1.00 0.00 C ATOM 139 C GLY A 20 6.473 5.554 -8.999 1.00 0.00 C ATOM 140 O GLY A 20 6.772 6.369 -9.869 1.00 0.00 O ATOM 0 H GLY A 20 6.118 2.352 -8.315 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.745 3.941 -8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.420 3.931 -10.060 1.00 0.00 H new ATOM 144 N ARG A 21 5.724 5.827 -7.940 1.00 0.00 N ATOM 145 CA ARG A 21 5.185 7.160 -7.729 1.00 0.00 C ATOM 146 C ARG A 21 6.202 8.032 -6.989 1.00 0.00 C ATOM 147 O ARG A 21 5.952 9.211 -6.746 1.00 0.00 O ATOM 148 CB ARG A 21 3.886 7.108 -6.923 1.00 0.00 C ATOM 149 CG ARG A 21 2.918 8.205 -7.370 1.00 0.00 C ATOM 150 CD ARG A 21 2.798 9.297 -6.305 1.00 0.00 C ATOM 151 NE ARG A 21 1.673 10.200 -6.632 1.00 0.00 N ATOM 152 CZ ARG A 21 1.585 11.481 -6.214 1.00 0.00 C ATOM 153 NH1 ARG A 21 2.556 12.021 -5.449 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.534 12.198 -6.566 1.00 0.00 N ATOM 0 H ARG A 21 5.478 5.148 -7.220 1.00 0.00 H new ATOM 0 HA ARG A 21 4.974 7.591 -8.708 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.417 6.132 -7.046 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.107 7.224 -5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.265 8.642 -8.306 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.937 7.772 -7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.640 8.846 -5.326 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.727 9.865 -6.248 1.00 0.00 H new ATOM 0 HE ARG A 21 0.917 9.832 -7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.365 11.461 -5.182 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.481 12.990 -5.138 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.196 11.783 -7.145 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.452 13.167 -6.259 1.00 0.00 H new ATOM 167 N ALA A 22 7.326 7.418 -6.652 1.00 0.00 N ATOM 168 CA ALA A 22 8.381 8.124 -5.946 1.00 0.00 C ATOM 169 C ALA A 22 9.525 7.153 -5.644 1.00 0.00 C ATOM 170 O ALA A 22 10.664 7.388 -6.046 1.00 0.00 O ATOM 171 CB ALA A 22 7.809 8.760 -4.677 1.00 0.00 C ATOM 0 H ALA A 22 7.529 6.439 -6.855 1.00 0.00 H new ATOM 0 HA ALA A 22 8.783 8.928 -6.562 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.600 9.290 -4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.019 9.462 -4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.399 7.982 -4.033 1.00 0.00 H new