USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 6 SER OG : rot 38:sc= 0.0065 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 5.845 6.987 6.072 1.00 0.00 N ATOM 27 CA TRP A 3 6.585 6.287 4.971 1.00 0.00 C ATOM 28 C TRP A 3 7.219 4.896 5.333 1.00 0.00 C ATOM 29 O TRP A 3 8.000 4.362 4.540 1.00 0.00 O ATOM 30 CB TRP A 3 7.591 7.291 4.332 1.00 0.00 C ATOM 31 CG TRP A 3 6.953 8.585 3.778 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.936 8.632 2.803 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.022 9.867 4.297 1.00 0.00 C ATOM 34 NE1 TRP A 3 5.399 9.923 2.658 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.077 10.671 3.606 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.730 10.389 5.409 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.853 12.008 4.012 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.500 11.713 5.782 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.578 12.511 5.094 1.00 0.00 C ATOM 0 HA TRP A 3 5.843 5.986 4.231 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.337 7.562 5.080 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.120 6.788 3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.607 7.775 2.233 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.679 10.236 2.007 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.431 9.775 5.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.135 12.627 3.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.043 12.130 6.617 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.425 13.534 5.406 1.00 0.00 H new ATOM 50 N GLY A 4 6.858 4.294 6.484 1.00 0.00 N ATOM 51 CA GLY A 4 7.336 2.964 6.923 1.00 0.00 C ATOM 52 C GLY A 4 6.092 2.069 7.072 1.00 0.00 C ATOM 53 O GLY A 4 5.471 2.047 8.138 1.00 0.00 O ATOM 0 H GLY A 4 6.214 4.725 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.030 2.543 6.195 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.873 3.039 7.868 1.00 0.00 H new ATOM 68 N SER A 6 4.329 -1.996 5.904 1.00 0.00 N ATOM 69 CA SER A 6 4.509 -3.391 5.413 1.00 0.00 C ATOM 70 C SER A 6 3.131 -4.108 5.506 1.00 0.00 C ATOM 71 O SER A 6 2.508 -4.136 6.575 1.00 0.00 O ATOM 72 CB SER A 6 5.583 -4.130 6.244 1.00 0.00 C ATOM 73 OG SER A 6 6.867 -3.534 6.079 1.00 0.00 O ATOM 0 HA SER A 6 4.856 -3.388 4.380 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.305 -4.114 7.298 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.624 -5.176 5.941 1.00 0.00 H new ATOM 0 HG SER A 6 6.772 -2.560 6.032 1.00 0.00 H new ATOM 79 N GLY A 7 2.658 -4.699 4.390 1.00 0.00 N ATOM 80 CA GLY A 7 1.341 -5.387 4.346 1.00 0.00 C ATOM 81 C GLY A 7 0.274 -4.454 3.742 1.00 0.00 C ATOM 82 O GLY A 7 -0.088 -4.601 2.571 1.00 0.00 O ATOM 0 H GLY A 7 3.164 -4.716 3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.418 -6.297 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.045 -5.687 5.351 1.00 0.00 H new ATOM 86 N LYS A 8 -0.221 -3.501 4.555 1.00 0.00 N ATOM 87 CA LYS A 8 -1.208 -2.481 4.120 1.00 0.00 C ATOM 88 C LYS A 8 -0.349 -1.288 3.602 1.00 0.00 C ATOM 89 O LYS A 8 0.066 -0.406 4.363 1.00 0.00 O ATOM 90 CB LYS A 8 -2.127 -2.143 5.322 1.00 0.00 C ATOM 91 CG LYS A 8 -3.275 -1.161 4.993 1.00 0.00 C ATOM 92 CD LYS A 8 -4.118 -0.742 6.215 1.00 0.00 C ATOM 93 CE LYS A 8 -5.034 -1.850 6.770 1.00 0.00 C ATOM 94 NZ LYS A 8 -5.852 -1.346 7.893 1.00 0.00 N ATOM 0 H LYS A 8 0.050 -3.412 5.534 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.881 -2.801 3.325 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.556 -3.068 5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.519 -1.717 6.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.853 -0.267 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.931 -1.621 4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.447 -0.412 7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.732 0.116 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.685 -2.219 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.430 -2.693 7.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.460 -2.110 8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.228 -1.016 8.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.444 -0.557 7.564 1.00 0.00 H new ATOM 108 N LEU A 9 -0.082 -1.307 2.286 1.00 0.00 N ATOM 109 CA LEU A 9 0.766 -0.288 1.616 1.00 0.00 C ATOM 110 C LEU A 9 -0.008 1.023 1.284 1.00 0.00 C ATOM 111 O LEU A 9 -0.682 1.145 0.257 1.00 0.00 O ATOM 112 CB LEU A 9 1.463 -0.897 0.362 1.00 0.00 C ATOM 113 CG LEU A 9 2.546 -1.996 0.590 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.994 -2.590 -0.760 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.778 -1.488 1.365 1.00 0.00 C ATOM 0 H LEU A 9 -0.442 -2.022 1.653 1.00 0.00 H new ATOM 0 HA LEU A 9 1.541 0.006 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.689 -1.319 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.926 -0.081 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 9 2.078 -2.764 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.750 -3.356 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.136 -3.034 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.413 -1.800 -1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.491 -2.303 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.247 -0.676 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.467 -1.126 2.345 1.00 0.00 H new ATOM 127 N ILE A 10 0.119 1.994 2.201 1.00 0.00 N ATOM 128 CA ILE A 10 -0.489 3.346 2.091 1.00 0.00 C ATOM 129 C ILE A 10 0.628 4.315 2.597 1.00 0.00 C ATOM 130 O ILE A 10 0.571 4.830 3.718 1.00 0.00 O ATOM 131 CB ILE A 10 -1.897 3.419 2.795 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.599 4.800 2.663 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.924 2.978 4.283 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.904 5.240 1.223 1.00 0.00 C ATOM 0 H ILE A 10 0.656 1.868 3.059 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.765 3.638 1.078 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.461 2.678 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.534 4.770 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.970 5.556 3.132 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.939 3.067 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.595 1.942 4.361 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.257 3.615 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.393 6.214 1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.974 5.308 0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.562 4.510 0.751 1.00 0.00 H new ATOM 146 N GLU A 11 1.644 4.570 1.743 1.00 0.00 N ATOM 147 CA GLU A 11 2.809 5.419 2.109 1.00 0.00 C ATOM 148 C GLU A 11 2.667 6.885 1.585 1.00 0.00 C ATOM 149 O GLU A 11 3.399 7.296 0.678 1.00 0.00 O ATOM 150 CB GLU A 11 4.119 4.714 1.632 1.00 0.00 C ATOM 151 CG GLU A 11 4.386 3.232 2.030 1.00 0.00 C ATOM 152 CD GLU A 11 4.121 2.852 3.514 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.459 3.656 4.385 1.00 0.00 O ATOM 0 H GLU A 11 1.684 4.201 0.793 1.00 0.00 H new ATOM 0 HA GLU A 11 2.853 5.522 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.140 4.768 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.959 5.306 1.997 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.768 2.593 1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.425 2.999 1.799 1.00 0.00 H new ATOM 160 N THR A 12 1.725 7.684 2.141 1.00 0.00 N ATOM 161 CA THR A 12 1.512 9.100 1.723 1.00 0.00 C ATOM 162 C THR A 12 1.280 9.935 3.020 1.00 0.00 C ATOM 163 O THR A 12 2.230 10.558 3.502 1.00 0.00 O ATOM 164 CB THR A 12 0.427 9.210 0.601 1.00 0.00 C ATOM 165 OG1 THR A 12 0.806 8.426 -0.526 1.00 0.00 O ATOM 166 CG2 THR A 12 0.199 10.638 0.078 1.00 0.00 C ATOM 0 H THR A 12 1.096 7.375 2.883 1.00 0.00 H new ATOM 0 HA THR A 12 2.385 9.529 1.231 1.00 0.00 H new ATOM 0 HB THR A 12 -0.493 8.861 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.120 8.500 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.568 10.624 -0.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.125 11.278 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.129 11.025 -0.339 1.00 0.00 H new