USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.316 -0.159 7.821 1.00 0.00 N ATOM 2 CA GLY A 1 0.716 0.648 7.192 1.00 0.00 C ATOM 3 C GLY A 1 0.600 0.595 5.667 1.00 0.00 C ATOM 4 O GLY A 1 -0.360 1.107 5.095 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.216 -0.107 8.855 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.253 0.199 7.545 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.219 -1.148 7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.632 1.681 7.531 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.699 0.291 7.498 1.00 0.00 H new ATOM 8 N GLY A 2 1.592 -0.032 5.053 1.00 0.00 N ATOM 9 CA GLY A 2 1.614 -0.161 3.605 1.00 0.00 C ATOM 10 C GLY A 2 2.072 -1.558 3.185 1.00 0.00 C ATOM 11 O GLY A 2 3.265 -1.800 3.014 1.00 0.00 O ATOM 0 H GLY A 2 2.387 -0.456 5.531 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.620 0.035 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.283 0.588 3.180 1.00 0.00 H new ATOM 15 N SER A 3 1.098 -2.444 3.031 1.00 0.00 N ATOM 16 CA SER A 3 1.384 -3.811 2.634 1.00 0.00 C ATOM 17 C SER A 3 1.992 -3.832 1.230 1.00 0.00 C ATOM 18 O SER A 3 2.998 -4.500 0.995 1.00 0.00 O ATOM 19 CB SER A 3 0.122 -4.674 2.679 1.00 0.00 C ATOM 20 OG SER A 3 0.415 -6.031 3.002 1.00 0.00 O ATOM 0 H SER A 3 0.109 -2.240 3.175 1.00 0.00 H new ATOM 0 HA SER A 3 2.102 -4.229 3.340 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.570 -4.267 3.417 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.381 -4.632 1.713 1.00 0.00 H new ATOM 0 HG SER A 3 -0.417 -6.549 3.023 1.00 0.00 H new ATOM 26 N LEU A 4 1.355 -3.094 0.333 1.00 0.00 N ATOM 27 CA LEU A 4 1.820 -3.019 -1.042 1.00 0.00 C ATOM 28 C LEU A 4 3.133 -2.235 -1.090 1.00 0.00 C ATOM 29 O LEU A 4 4.139 -2.735 -1.588 1.00 0.00 O ATOM 30 CB LEU A 4 0.726 -2.446 -1.946 1.00 0.00 C ATOM 31 CG LEU A 4 -0.466 -3.363 -2.223 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.771 -2.567 -2.276 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.242 -4.183 -3.496 1.00 0.00 C ATOM 0 H LEU A 4 0.520 -2.542 0.531 1.00 0.00 H new ATOM 0 HA LEU A 4 2.031 -4.016 -1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.354 -1.527 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.177 -2.172 -2.900 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.554 -4.068 -1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.602 -3.244 -2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.931 -2.066 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.711 -1.823 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.104 -4.827 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.114 -3.510 -4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.652 -4.796 -3.381 1.00 0.00 H new ATOM 45 N TYR A 5 3.079 -1.020 -0.564 1.00 0.00 N ATOM 46 CA TYR A 5 4.251 -0.163 -0.541 1.00 0.00 C ATOM 47 C TYR A 5 4.251 0.734 0.699 1.00 0.00 C ATOM 48 O TYR A 5 5.116 0.603 1.564 1.00 0.00 O ATOM 49 CB TYR A 5 4.155 0.716 -1.790 1.00 0.00 C ATOM 50 CG TYR A 5 2.992 0.357 -2.717 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.692 0.459 -2.263 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.242 -0.070 -4.005 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.598 0.121 -3.136 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.147 -0.408 -4.876 1.00 0.00 C ATOM 55 CZ TYR A 5 0.879 -0.297 -4.399 1.00 0.00 C ATOM 56 OH TYR A 5 -0.155 -0.616 -5.222 1.00 0.00 O ATOM 0 H TYR A 5 2.242 -0.609 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 5 5.162 -0.761 -0.518 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.053 1.757 -1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.088 0.639 -2.348 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.496 0.792 -1.254 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.259 -0.151 -4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.424 0.198 -2.795 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.329 -0.743 -5.887 1.00 0.00 H new ATOM 0 HH TYR A 5 0.195 -0.897 -6.093 1.00 0.00 H new ATOM 66 N SER A 6 3.270 1.624 0.747 1.00 0.00 N ATOM 67 CA SER A 6 3.146 2.540 1.867 1.00 0.00 C ATOM 68 C SER A 6 1.671 2.721 2.234 1.00 0.00 C ATOM 69 O SER A 6 1.329 2.825 3.411 1.00 0.00 O ATOM 70 CB SER A 6 3.782 3.893 1.545 1.00 0.00 C ATOM 71 OG SER A 6 3.903 4.716 2.702 1.00 0.00 O ATOM 0 H SER A 6 2.554 1.730 0.028 1.00 0.00 H new ATOM 0 HA SER A 6 3.676 2.113 2.718 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.768 3.735 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.180 4.407 0.796 1.00 0.00 H new ATOM 0 HG SER A 6 4.315 5.570 2.454 1.00 0.00 H new ATOM 77 N PHE A 7 0.838 2.753 1.204 1.00 0.00 N ATOM 78 CA PHE A 7 -0.592 2.920 1.404 1.00 0.00 C ATOM 79 C PHE A 7 -1.207 1.669 2.034 1.00 0.00 C ATOM 80 O PHE A 7 -1.987 1.766 2.981 1.00 0.00 O ATOM 81 CB PHE A 7 -1.213 3.140 0.024 1.00 0.00 C ATOM 82 CG PHE A 7 -0.246 3.724 -1.009 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.446 4.860 -0.725 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.079 3.107 -2.209 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.343 5.402 -1.683 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.818 3.649 -3.167 1.00 0.00 C ATOM 87 CZ PHE A 7 1.511 4.786 -2.883 1.00 0.00 C ATOM 0 H PHE A 7 1.125 2.666 0.229 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.779 3.760 2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.594 2.189 -0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.068 3.808 0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.313 5.349 0.229 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.629 2.205 -2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.892 6.304 -1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.950 3.160 -4.121 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.194 5.198 -3.611 1.00 0.00 H new ATOM 97 N GLY A 8 -0.833 0.523 1.484 1.00 0.00 N ATOM 98 CA GLY A 8 -1.338 -0.746 1.980 1.00 0.00 C ATOM 99 C GLY A 8 -2.807 -0.937 1.598 1.00 0.00 C ATOM 100 O GLY A 8 -3.661 -1.104 2.468 1.00 0.00 O ATOM 0 H GLY A 8 -0.186 0.447 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.743 -1.563 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.232 -0.785 3.064 1.00 0.00 H new ATOM 104 N LEU A 9 -3.056 -0.909 0.298 1.00 0.00 N ATOM 105 CA LEU A 9 -4.407 -1.078 -0.209 1.00 0.00 C ATOM 106 C LEU A 9 -4.870 -2.512 0.053 1.00 0.00 C ATOM 107 O LEU A 9 -4.501 -3.431 -0.676 1.00 0.00 O ATOM 108 CB LEU A 9 -4.481 -0.668 -1.682 1.00 0.00 C ATOM 109 CG LEU A 9 -4.582 0.834 -1.956 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.512 1.514 -0.948 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.195 1.480 -1.983 1.00 0.00 C ATOM 0 H LEU A 9 -2.345 -0.772 -0.420 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.097 -0.419 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.596 -1.051 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.344 -1.158 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.022 0.973 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.566 2.581 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.508 1.078 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.125 1.368 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.295 2.548 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.706 1.332 -1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.595 1.021 -2.769 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.673 -2.659 1.097 1.00 0.00 N TER 126 NH2 A 10