USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 1 TRP N :NH3+ 151:sc= 0.00443 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.990 -0.138 0.236 1.00 52.32 N ATOM 2 CA TRP A 1 2.834 -0.002 -0.945 1.00 45.25 C ATOM 3 C TRP A 1 3.600 1.316 -0.918 1.00 44.22 C ATOM 4 O TRP A 1 3.046 2.361 -0.578 1.00 12.51 O ATOM 5 CB TRP A 1 1.987 -0.087 -2.216 1.00 63.51 C ATOM 6 CG TRP A 1 2.799 -0.295 -3.459 1.00 24.04 C ATOM 7 CD1 TRP A 1 4.084 -0.753 -3.531 1.00 70.11 C ATOM 8 CD2 TRP A 1 2.382 -0.050 -4.806 1.00 60.10 C ATOM 9 NE1 TRP A 1 4.490 -0.808 -4.843 1.00 3.44 N ATOM 10 CE2 TRP A 1 3.464 -0.382 -5.644 1.00 62.53 C ATOM 11 CE3 TRP A 1 1.199 0.415 -5.386 1.00 41.42 C ATOM 12 CZ2 TRP A 1 3.397 -0.262 -7.030 1.00 14.03 C ATOM 13 CZ3 TRP A 1 1.134 0.535 -6.761 1.00 74.33 C ATOM 14 CH2 TRP A 1 2.226 0.196 -7.571 1.00 3.52 C ATOM 0 H1 TRP A 1 1.160 -0.721 0.005 1.00 52.32 H new ATOM 0 H2 TRP A 1 2.531 -0.593 0.999 1.00 52.32 H new ATOM 0 H3 TRP A 1 1.676 0.803 0.548 1.00 52.32 H new ATOM 0 HA TRP A 1 3.554 -0.820 -0.941 1.00 45.25 H new ATOM 0 HB2 TRP A 1 1.275 -0.906 -2.115 1.00 63.51 H new ATOM 0 HB3 TRP A 1 1.407 0.830 -2.319 1.00 63.51 H new ATOM 0 HD1 TRP A 1 4.691 -1.031 -2.682 1.00 70.11 H new ATOM 0 HE1 TRP A 1 5.407 -1.116 -5.167 1.00 3.44 H new ATOM 0 HE3 TRP A 1 0.351 0.676 -4.771 1.00 41.42 H new ATOM 0 HZ2 TRP A 1 4.239 -0.521 -7.655 1.00 14.03 H new ATOM 0 HZ3 TRP A 1 0.225 0.896 -7.220 1.00 74.33 H new ATOM 0 HH2 TRP A 1 2.142 0.298 -8.643 1.00 3.52 H new ATOM 25 N LYS A 2 4.878 1.261 -1.279 1.00 20.32 N ATOM 26 CA LYS A 2 5.721 2.450 -1.297 1.00 53.54 C ATOM 27 C LYS A 2 5.061 3.572 -2.094 1.00 22.12 C ATOM 28 O LYS A 2 5.081 4.733 -1.683 1.00 54.14 O ATOM 29 CB LYS A 2 7.090 2.122 -1.897 1.00 73.41 C ATOM 30 CG LYS A 2 7.758 0.915 -1.261 1.00 5.30 C ATOM 31 CD LYS A 2 7.576 0.907 0.247 1.00 13.24 C ATOM 32 CE LYS A 2 8.385 -0.202 0.901 1.00 20.40 C ATOM 33 NZ LYS A 2 7.779 -1.542 0.668 1.00 75.30 N ATOM 0 H LYS A 2 5.353 0.404 -1.563 1.00 20.32 H new ATOM 0 HA LYS A 2 5.853 2.786 -0.269 1.00 53.54 H new ATOM 0 HB2 LYS A 2 6.976 1.942 -2.966 1.00 73.41 H new ATOM 0 HB3 LYS A 2 7.743 2.988 -1.787 1.00 73.41 H new ATOM 0 HG2 LYS A 2 7.339 0.002 -1.684 1.00 5.30 H new ATOM 0 HG3 LYS A 2 8.821 0.919 -1.500 1.00 5.30 H new ATOM 0 HD2 LYS A 2 7.880 1.870 0.656 1.00 13.24 H new ATOM 0 HD3 LYS A 2 6.520 0.778 0.486 1.00 13.24 H new ATOM 0 HE2 LYS A 2 9.402 -0.190 0.508 1.00 20.40 H new ATOM 0 HE3 LYS A 2 8.455 -0.017 1.973 1.00 20.40 H new ATOM 0 HZ1 LYS A 2 8.360 -2.271 1.130 1.00 75.30 H new ATOM 0 HZ2 LYS A 2 6.818 -1.562 1.065 1.00 75.30 H new ATOM 0 HZ3 LYS A 2 7.735 -1.730 -0.354 1.00 75.30 H new ATOM 47 N LEU A 3 4.477 3.218 -3.233 1.00 61.31 N ATOM 48 CA LEU A 3 3.810 4.194 -4.087 1.00 13.43 C ATOM 49 C LEU A 3 2.494 4.652 -3.465 1.00 4.42 C ATOM 50 O LEU A 3 1.926 5.669 -3.866 1.00 42.00 O ATOM 51 CB LEU A 3 3.552 3.599 -5.472 1.00 20.21 C ATOM 52 CG LEU A 3 4.733 3.621 -6.442 1.00 44.15 C ATOM 53 CD1 LEU A 3 6.040 3.398 -5.698 1.00 24.13 C ATOM 54 CD2 LEU A 3 4.551 2.572 -7.529 1.00 74.32 C ATOM 0 H LEU A 3 4.452 2.262 -3.587 1.00 61.31 H new ATOM 0 HA LEU A 3 4.465 5.060 -4.187 1.00 13.43 H new ATOM 0 HB2 LEU A 3 3.229 2.565 -5.347 1.00 20.21 H new ATOM 0 HB3 LEU A 3 2.722 4.139 -5.929 1.00 20.21 H new ATOM 0 HG LEU A 3 4.771 4.602 -6.915 1.00 44.15 H new ATOM 0 HD11 LEU A 3 6.869 3.417 -6.405 1.00 24.13 H new ATOM 0 HD12 LEU A 3 6.176 4.186 -4.958 1.00 24.13 H new ATOM 0 HD13 LEU A 3 6.013 2.430 -5.197 1.00 24.13 H new ATOM 0 HD21 LEU A 3 5.401 2.603 -8.210 1.00 74.32 H new ATOM 0 HD22 LEU A 3 4.486 1.584 -7.074 1.00 74.32 H new ATOM 0 HD23 LEU A 3 3.635 2.777 -8.083 1.00 74.32 H new ATOM 66 N LEU A 4 2.016 3.897 -2.482 1.00 3.41 N ATOM 67 CA LEU A 4 0.768 4.227 -1.802 1.00 24.31 C ATOM 68 C LEU A 4 1.041 4.876 -0.448 1.00 75.55 C ATOM 69 O LEU A 4 0.198 5.597 0.086 1.00 44.13 O ATOM 70 CB LEU A 4 -0.081 2.968 -1.615 1.00 52.44 C ATOM 71 CG LEU A 4 -1.475 3.181 -1.024 1.00 51.21 C ATOM 72 CD1 LEU A 4 -1.401 3.292 0.491 1.00 71.41 C ATOM 73 CD2 LEU A 4 -2.123 4.422 -1.620 1.00 55.30 C ATOM 0 H LEU A 4 2.473 3.053 -2.138 1.00 3.41 H new ATOM 0 HA LEU A 4 0.222 4.938 -2.421 1.00 24.31 H new ATOM 0 HB2 LEU A 4 -0.189 2.480 -2.584 1.00 52.44 H new ATOM 0 HB3 LEU A 4 0.464 2.279 -0.970 1.00 52.44 H new ATOM 0 HG LEU A 4 -2.091 2.318 -1.275 1.00 51.21 H new ATOM 0 HD11 LEU A 4 -2.402 3.443 0.894 1.00 71.41 H new ATOM 0 HD12 LEU A 4 -0.979 2.375 0.903 1.00 71.41 H new ATOM 0 HD13 LEU A 4 -0.769 4.137 0.763 1.00 71.41 H new ATOM 0 HD21 LEU A 4 -3.114 4.558 -1.188 1.00 55.30 H new ATOM 0 HD22 LEU A 4 -1.508 5.295 -1.400 1.00 55.30 H new ATOM 0 HD23 LEU A 4 -2.211 4.303 -2.700 1.00 55.30 H new ATOM 85 N SER A 5 2.223 4.615 0.100 1.00 41.33 N ATOM 86 CA SER A 5 2.606 5.173 1.392 1.00 61.53 C ATOM 87 C SER A 5 3.504 6.393 1.212 1.00 23.43 C ATOM 88 O SER A 5 3.641 7.216 2.117 1.00 50.50 O ATOM 89 CB SER A 5 3.324 4.116 2.234 1.00 13.10 C ATOM 90 OG SER A 5 2.439 3.074 2.607 1.00 31.01 O ATOM 0 H SER A 5 2.932 4.021 -0.330 1.00 41.33 H new ATOM 0 HA SER A 5 1.699 5.485 1.909 1.00 61.53 H new ATOM 0 HB2 SER A 5 4.160 3.703 1.669 1.00 13.10 H new ATOM 0 HB3 SER A 5 3.741 4.580 3.128 1.00 13.10 H new ATOM 0 HG SER A 5 2.922 2.411 3.143 1.00 31.01 H new ATOM 96 N LYS A 6 4.116 6.502 0.038 1.00 74.34 N ATOM 97 CA LYS A 6 5.001 7.621 -0.264 1.00 34.40 C ATOM 98 C LYS A 6 4.292 8.952 -0.036 1.00 33.21 C ATOM 99 O LYS A 6 4.930 9.965 0.247 1.00 41.12 O ATOM 100 CB LYS A 6 5.492 7.534 -1.711 1.00 33.52 C ATOM 101 CG LYS A 6 5.990 8.857 -2.264 1.00 44.05 C ATOM 102 CD LYS A 6 4.930 9.543 -3.110 1.00 64.41 C ATOM 103 CE LYS A 6 4.599 10.927 -2.574 1.00 31.22 C ATOM 104 NZ LYS A 6 4.871 11.991 -3.579 1.00 41.12 N ATOM 0 H LYS A 6 4.015 5.828 -0.721 1.00 74.34 H new ATOM 0 HA LYS A 6 5.858 7.566 0.408 1.00 34.40 H new ATOM 0 HB2 LYS A 6 6.295 6.800 -1.770 1.00 33.52 H new ATOM 0 HB3 LYS A 6 4.680 7.169 -2.340 1.00 33.52 H new ATOM 0 HG2 LYS A 6 6.279 9.511 -1.441 1.00 44.05 H new ATOM 0 HG3 LYS A 6 6.883 8.688 -2.865 1.00 44.05 H new ATOM 0 HD2 LYS A 6 5.281 9.624 -4.139 1.00 64.41 H new ATOM 0 HD3 LYS A 6 4.027 8.933 -3.128 1.00 64.41 H new ATOM 0 HE2 LYS A 6 3.549 10.962 -2.283 1.00 31.22 H new ATOM 0 HE3 LYS A 6 5.185 11.118 -1.675 1.00 31.22 H new ATOM 0 HZ1 LYS A 6 4.632 12.919 -3.175 1.00 41.12 H new ATOM 0 HZ2 LYS A 6 5.878 11.975 -3.838 1.00 41.12 H new ATOM 0 HZ3 LYS A 6 4.293 11.824 -4.427 1.00 41.12 H new ATOM 118 N ALA A 7 2.968 8.941 -0.159 1.00 45.13 N ATOM 119 CA ALA A 7 2.173 10.147 0.037 1.00 62.20 C ATOM 120 C ALA A 7 2.244 10.622 1.484 1.00 21.44 C ATOM 121 O ALA A 7 1.959 11.782 1.781 1.00 72.54 O ATOM 122 CB ALA A 7 0.728 9.898 -0.369 1.00 21.34 C ATOM 0 H ALA A 7 2.424 8.111 -0.393 1.00 45.13 H new ATOM 0 HA ALA A 7 2.586 10.932 -0.596 1.00 62.20 H new ATOM 0 HB1 ALA A 7 0.146 10.807 -0.217 1.00 21.34 H new ATOM 0 HB2 ALA A 7 0.689 9.613 -1.420 1.00 21.34 H new ATOM 0 HB3 ALA A 7 0.312 9.095 0.240 1.00 21.34 H new ATOM 128 N GLN A 8 2.625 9.718 2.381 1.00 62.51 N ATOM 129 CA GLN A 8 2.732 10.045 3.798 1.00 54.13 C ATOM 130 C GLN A 8 4.152 9.816 4.304 1.00 12.12 C ATOM 131 O GLN A 8 4.471 10.137 5.448 1.00 25.34 O ATOM 132 CB GLN A 8 1.746 9.206 4.612 1.00 15.13 C ATOM 133 CG GLN A 8 1.852 7.713 4.346 1.00 51.21 C ATOM 134 CD GLN A 8 1.016 6.888 5.305 1.00 41.33 C ATOM 135 OE1 GLN A 8 0.644 7.355 6.382 1.00 63.12 O ATOM 136 NE2 GLN A 8 0.716 5.654 4.917 1.00 14.24 N ATOM 0 H GLN A 8 2.865 8.753 2.152 1.00 62.51 H new ATOM 0 HA GLN A 8 2.488 11.100 3.921 1.00 54.13 H new ATOM 0 HB2 GLN A 8 1.915 9.390 5.673 1.00 15.13 H new ATOM 0 HB3 GLN A 8 0.731 9.535 4.389 1.00 15.13 H new ATOM 0 HG2 GLN A 8 1.535 7.507 3.324 1.00 51.21 H new ATOM 0 HG3 GLN A 8 2.895 7.407 4.424 1.00 51.21 H new ATOM 0 HE21 GLN A 8 1.046 5.308 4.016 1.00 14.24 H new ATOM 0 HE22 GLN A 8 0.156 5.052 5.520 1.00 14.24 H new