USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.198 16.896 -3.125 1.00 0.00 N ATOM 10 CA CYS A 2 13.362 17.183 -2.244 1.00 0.00 C ATOM 11 C CYS A 2 13.435 16.313 -0.942 1.00 0.00 C ATOM 12 O CYS A 2 12.623 16.455 -0.023 1.00 0.00 O ATOM 13 CB CYS A 2 13.275 18.689 -1.934 1.00 0.00 C ATOM 14 SG CYS A 2 14.770 19.279 -1.119 1.00 0.00 S ATOM 0 HA CYS A 2 14.286 16.915 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.120 19.244 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.411 18.882 -1.298 1.00 0.00 H new ATOM 19 N CYS A 3 14.392 15.380 -0.901 1.00 0.00 N ATOM 20 CA CYS A 3 14.704 14.561 0.297 1.00 0.00 C ATOM 21 C CYS A 3 16.101 14.939 0.894 1.00 0.00 C ATOM 22 O CYS A 3 17.029 15.320 0.173 1.00 0.00 O ATOM 23 CB CYS A 3 14.678 13.095 -0.172 1.00 0.00 C ATOM 24 SG CYS A 3 16.058 12.819 -1.297 1.00 0.00 S ATOM 0 H CYS A 3 14.984 15.162 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 3 13.979 14.734 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.749 12.424 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.734 12.876 -0.672 1.00 0.00 H new ATOM 29 N SER A 4 16.281 14.806 2.213 1.00 0.00 N ATOM 30 CA SER A 4 17.575 15.146 2.885 1.00 0.00 C ATOM 31 C SER A 4 18.707 14.052 2.851 1.00 0.00 C ATOM 32 O SER A 4 19.448 13.866 3.823 1.00 0.00 O ATOM 33 CB SER A 4 17.205 15.647 4.302 1.00 0.00 C ATOM 34 OG SER A 4 16.458 14.683 5.052 1.00 0.00 O ATOM 0 H SER A 4 15.559 14.468 2.849 1.00 0.00 H new ATOM 0 HA SER A 4 18.075 15.923 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.117 15.896 4.845 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.624 16.565 4.218 1.00 0.00 H new ATOM 0 HG SER A 4 16.251 15.047 5.938 1.00 0.00 H new ATOM 40 N ASP A 5 18.907 13.393 1.697 1.00 0.00 N ATOM 41 CA ASP A 5 19.926 12.323 1.495 1.00 0.00 C ATOM 42 C ASP A 5 20.455 12.310 0.010 1.00 0.00 C ATOM 43 O ASP A 5 19.884 12.913 -0.907 1.00 0.00 O ATOM 44 CB ASP A 5 19.296 10.982 1.972 1.00 0.00 C ATOM 45 CG ASP A 5 20.252 9.823 2.228 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.475 9.908 2.186 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.591 8.678 2.529 1.00 0.00 O ATOM 0 H ASP A 5 18.361 13.585 0.857 1.00 0.00 H new ATOM 0 HA ASP A 5 20.821 12.504 2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.743 11.175 2.891 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.570 10.664 1.224 1.00 0.00 H new ATOM 53 N LYS A 6 21.586 11.625 -0.213 1.00 0.00 N ATOM 54 CA LYS A 6 22.309 11.604 -1.515 1.00 0.00 C ATOM 55 C LYS A 6 21.598 10.891 -2.723 1.00 0.00 C ATOM 56 O LYS A 6 21.519 11.460 -3.816 1.00 0.00 O ATOM 57 CB LYS A 6 23.720 11.036 -1.162 1.00 0.00 C ATOM 58 CG LYS A 6 24.797 11.047 -2.270 1.00 0.00 C ATOM 59 CD LYS A 6 25.231 12.472 -2.674 1.00 0.00 C ATOM 60 CE LYS A 6 26.205 12.519 -3.856 1.00 0.00 C ATOM 61 NZ LYS A 6 26.635 13.907 -4.090 1.00 0.00 N ATOM 0 H LYS A 6 22.038 11.061 0.506 1.00 0.00 H new ATOM 0 HA LYS A 6 22.351 12.611 -1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.106 11.601 -0.314 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.593 10.006 -0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.669 10.491 -1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.413 10.527 -3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.344 13.053 -2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.696 12.956 -1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.071 11.890 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.726 12.121 -4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.296 13.935 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 25.805 14.496 -4.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.108 14.272 -3.239 1.00 0.00 H new ATOM 74 N ARG A 7 21.122 9.647 -2.574 1.00 0.00 N ATOM 75 CA ARG A 7 20.559 8.842 -3.705 1.00 0.00 C ATOM 76 C ARG A 7 19.138 9.278 -4.202 1.00 0.00 C ATOM 77 O ARG A 7 18.955 9.452 -5.411 1.00 0.00 O ATOM 78 CB ARG A 7 20.634 7.333 -3.342 1.00 0.00 C ATOM 79 CG ARG A 7 22.066 6.762 -3.218 1.00 0.00 C ATOM 80 CD ARG A 7 22.109 5.423 -2.465 1.00 0.00 C ATOM 81 NE ARG A 7 23.494 5.232 -1.958 1.00 0.00 N ATOM 82 CZ ARG A 7 23.833 4.865 -0.724 1.00 0.00 C ATOM 83 NH1 ARG A 7 22.993 4.600 0.228 1.00 0.00 N ATOM 84 NH2 ARG A 7 25.083 4.786 -0.450 1.00 0.00 N ATOM 0 H ARG A 7 21.109 9.159 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 7 21.184 9.044 -4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.113 7.175 -2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.097 6.765 -4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.486 6.627 -4.215 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.697 7.485 -2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.397 5.426 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.828 4.603 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 7 24.255 5.398 -2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.990 4.667 0.056 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.336 4.325 1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.777 5.001 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.384 4.508 0.484 1.00 0.00 H new ATOM 97 N CYS A 8 18.148 9.466 -3.316 1.00 0.00 N ATOM 98 CA CYS A 8 16.765 9.880 -3.686 1.00 0.00 C ATOM 99 C CYS A 8 16.619 11.171 -4.571 1.00 0.00 C ATOM 100 O CYS A 8 16.114 11.093 -5.696 1.00 0.00 O ATOM 101 CB CYS A 8 15.973 9.908 -2.359 1.00 0.00 C ATOM 102 SG CYS A 8 16.748 10.962 -1.117 1.00 0.00 S ATOM 0 H CYS A 8 18.275 9.337 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 8 16.349 9.156 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.960 10.262 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.888 8.894 -1.969 1.00 0.00 H new ATOM 107 N ALA A 9 17.106 12.330 -4.105 1.00 0.00 N ATOM 108 CA ALA A 9 17.118 13.596 -4.881 1.00 0.00 C ATOM 109 C ALA A 9 18.464 14.355 -4.669 1.00 0.00 C ATOM 110 O ALA A 9 18.587 15.175 -3.757 1.00 0.00 O ATOM 111 CB ALA A 9 15.881 14.417 -4.474 1.00 0.00 C ATOM 0 H ALA A 9 17.508 12.425 -3.172 1.00 0.00 H new ATOM 0 HA ALA A 9 17.058 13.402 -5.952 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.867 15.354 -5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.978 13.849 -4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.921 14.631 -3.406 1.00 0.00 H new ATOM 117 N TRP A 10 19.462 14.095 -5.536 1.00 0.00 N ATOM 118 CA TRP A 10 20.761 14.840 -5.579 1.00 0.00 C ATOM 119 C TRP A 10 21.608 14.921 -4.258 1.00 0.00 C ATOM 120 O TRP A 10 22.504 14.102 -4.056 1.00 0.00 O ATOM 121 CB TRP A 10 20.680 16.129 -6.459 1.00 0.00 C ATOM 122 CG TRP A 10 19.651 17.225 -6.119 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.311 17.227 -6.564 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.809 18.416 -5.422 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.619 18.376 -6.141 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.567 19.103 -5.448 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.935 18.999 -4.781 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.441 20.369 -4.836 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.782 20.248 -4.176 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.556 20.923 -4.205 1.00 0.00 C ATOM 0 H TRP A 10 19.400 13.357 -6.238 1.00 0.00 H new ATOM 0 HA TRP A 10 21.431 14.171 -6.119 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.666 16.594 -6.447 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.490 15.811 -7.484 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.870 16.440 -7.158 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.642 18.617 -6.308 1.00 0.00 H new ATOM 0 HE3 TRP A 10 21.886 18.488 -4.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.500 20.899 -4.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.625 20.702 -3.676 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.471 21.890 -3.731 1.00 0.00 H new ATOM 141 N ARG A 11 21.372 15.933 -3.424 1.00 0.00 N ATOM 142 CA ARG A 11 21.653 15.925 -1.957 1.00 0.00 C ATOM 143 C ARG A 11 20.850 17.150 -1.383 1.00 0.00 C ATOM 144 O ARG A 11 21.423 18.206 -1.090 1.00 0.00 O ATOM 145 CB ARG A 11 23.184 15.950 -1.650 1.00 0.00 C ATOM 146 CG ARG A 11 23.588 15.808 -0.162 1.00 0.00 C ATOM 147 CD ARG A 11 25.121 15.862 0.020 1.00 0.00 C ATOM 148 NE ARG A 11 25.516 16.015 1.447 1.00 0.00 N ATOM 149 CZ ARG A 11 25.545 17.169 2.117 1.00 0.00 C ATOM 150 NH1 ARG A 11 25.228 18.319 1.606 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.918 17.152 3.347 1.00 0.00 N ATOM 0 H ARG A 11 20.969 16.814 -3.742 1.00 0.00 H new ATOM 0 HA ARG A 11 21.329 15.004 -1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.659 15.145 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.593 16.887 -2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.124 16.605 0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 11 23.208 14.865 0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.565 14.951 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.524 16.694 -0.557 1.00 0.00 H new ATOM 0 HE ARG A 11 25.786 15.171 1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.933 18.380 0.631 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.274 19.162 2.179 1.00 0.00 H new ATOM 0 HH21 ARG A 11 26.183 16.271 3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.949 18.020 3.882 1.00 0.00 H new ATOM 164 N CYS A 12 19.509 17.059 -1.306 1.00 0.00 N ATOM 165 CA CYS A 12 18.625 18.258 -1.312 1.00 0.00 C ATOM 166 C CYS A 12 18.302 18.859 0.097 1.00 0.00 C ATOM 167 O CYS A 12 18.256 18.191 1.128 1.00 0.00 O ATOM 168 CB CYS A 12 17.369 17.834 -2.107 1.00 0.00 C ATOM 169 SG CYS A 12 16.309 19.257 -2.401 1.00 0.00 S ATOM 0 H CYS A 12 19.007 16.173 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 12 19.138 19.097 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.664 17.389 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.821 17.071 -1.555 1.00 0.00 H new