USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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 CYS N :NH3+ -149:sc= 0.129 (180deg=0.00714) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 34:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.367 15.812 -10.420 1.00 0.00 N ATOM 2 CA CYS A 1 5.598 17.272 -10.462 1.00 0.00 C ATOM 3 C CYS A 1 6.181 17.734 -11.824 1.00 0.00 C ATOM 4 O CYS A 1 6.955 17.023 -12.476 1.00 0.00 O ATOM 5 CB CYS A 1 6.498 17.697 -9.284 1.00 0.00 C ATOM 6 SG CYS A 1 8.139 16.953 -9.396 1.00 0.00 S ATOM 0 H1 CYS A 1 4.557 15.606 -9.800 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.166 15.465 -11.379 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.215 15.337 -10.051 1.00 0.00 H new ATOM 0 HA CYS A 1 4.633 17.769 -10.359 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.591 18.783 -9.270 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.029 17.405 -8.344 1.00 0.00 H new ATOM 13 N ALA A 2 5.822 18.969 -12.219 1.00 0.00 N ATOM 14 CA ALA A 2 6.328 19.607 -13.466 1.00 0.00 C ATOM 15 C ALA A 2 7.822 20.051 -13.415 1.00 0.00 C ATOM 16 O ALA A 2 8.585 19.678 -14.312 1.00 0.00 O ATOM 17 CB ALA A 2 5.397 20.776 -13.843 1.00 0.00 C ATOM 0 H ALA A 2 5.177 19.557 -11.692 1.00 0.00 H new ATOM 0 HA ALA A 2 6.310 18.843 -14.243 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.759 21.250 -14.755 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.387 20.399 -14.006 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.385 21.507 -13.035 1.00 0.00 H new ATOM 23 N ASN A 3 8.239 20.819 -12.386 1.00 0.00 N ATOM 24 CA ASN A 3 9.651 21.279 -12.228 1.00 0.00 C ATOM 25 C ASN A 3 10.585 20.155 -11.639 1.00 0.00 C ATOM 26 O ASN A 3 10.081 19.215 -11.012 1.00 0.00 O ATOM 27 CB ASN A 3 9.718 22.580 -11.382 1.00 0.00 C ATOM 28 CG ASN A 3 8.893 23.789 -11.877 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.785 24.042 -11.404 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.410 24.550 -12.830 1.00 0.00 N ATOM 0 H ASN A 3 7.619 21.140 -11.643 1.00 0.00 H new ATOM 0 HA ASN A 3 10.031 21.504 -13.225 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.393 22.341 -10.369 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.762 22.887 -11.317 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.889 25.355 -13.179 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.329 24.331 -13.215 1.00 0.00 H new ATOM 37 N PRO A 4 11.937 20.186 -11.830 1.00 0.00 N ATOM 38 CA PRO A 4 12.828 19.024 -11.579 1.00 0.00 C ATOM 39 C PRO A 4 13.270 18.762 -10.106 1.00 0.00 C ATOM 40 O PRO A 4 13.269 17.598 -9.695 1.00 0.00 O ATOM 41 CB PRO A 4 13.972 19.341 -12.560 1.00 0.00 C ATOM 42 CG PRO A 4 14.094 20.851 -12.639 1.00 0.00 C ATOM 43 CD PRO A 4 12.652 21.285 -12.503 1.00 0.00 C ATOM 0 HA PRO A 4 12.331 18.068 -11.740 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.907 18.898 -12.216 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.762 18.921 -13.544 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.719 21.253 -11.842 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.532 21.177 -13.582 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.579 22.206 -11.924 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.216 21.488 -13.481 1.00 0.00 H new ATOM 51 N ALA A 5 13.631 19.802 -9.323 1.00 0.00 N ATOM 52 CA ALA A 5 14.001 19.651 -7.891 1.00 0.00 C ATOM 53 C ALA A 5 12.738 19.788 -6.986 1.00 0.00 C ATOM 54 O ALA A 5 12.458 20.864 -6.444 1.00 0.00 O ATOM 55 CB ALA A 5 15.094 20.691 -7.569 1.00 0.00 C ATOM 0 H ALA A 5 13.675 20.764 -9.659 1.00 0.00 H new ATOM 0 HA ALA A 5 14.404 18.658 -7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.384 20.602 -6.522 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.963 20.514 -8.203 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.708 21.693 -7.754 1.00 0.00 H new ATOM 61 N CYS A 6 11.966 18.689 -6.841 1.00 0.00 N ATOM 62 CA CYS A 6 10.670 18.698 -6.110 1.00 0.00 C ATOM 63 C CYS A 6 10.838 18.448 -4.582 1.00 0.00 C ATOM 64 O CYS A 6 10.540 19.354 -3.798 1.00 0.00 O ATOM 65 CB CYS A 6 9.695 17.714 -6.794 1.00 0.00 C ATOM 66 SG CYS A 6 9.472 18.164 -8.528 1.00 0.00 S ATOM 0 H CYS A 6 12.216 17.776 -7.222 1.00 0.00 H new ATOM 0 HA CYS A 6 10.238 19.697 -6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.082 16.697 -6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.734 17.727 -6.281 1.00 0.00 H new ATOM 71 N GLY A 7 11.308 17.256 -4.162 1.00 0.00 N ATOM 72 CA GLY A 7 11.512 16.942 -2.733 1.00 0.00 C ATOM 73 C GLY A 7 12.026 15.506 -2.473 1.00 0.00 C ATOM 74 O GLY A 7 12.207 14.696 -3.390 1.00 0.00 O ATOM 0 H GLY A 7 11.554 16.494 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.223 17.653 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.570 17.082 -2.202 1.00 0.00 H new ATOM 78 N ARG A 8 12.254 15.203 -1.181 1.00 0.00 N ATOM 79 CA ARG A 8 12.764 13.880 -0.732 1.00 0.00 C ATOM 80 C ARG A 8 11.554 12.979 -0.352 1.00 0.00 C ATOM 81 O ARG A 8 10.916 13.178 0.688 1.00 0.00 O ATOM 82 CB ARG A 8 13.762 14.103 0.438 1.00 0.00 C ATOM 83 CG ARG A 8 14.526 12.835 0.884 1.00 0.00 C ATOM 84 CD ARG A 8 15.523 13.111 2.025 1.00 0.00 C ATOM 85 NE ARG A 8 16.231 11.870 2.422 1.00 0.00 N ATOM 86 CZ ARG A 8 17.160 11.802 3.395 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.557 12.846 4.122 1.00 0.00 N ATOM 88 NH2 ARG A 8 17.712 10.628 3.644 1.00 0.00 N ATOM 0 H ARG A 8 12.093 15.860 -0.418 1.00 0.00 H new ATOM 0 HA ARG A 8 13.308 13.364 -1.523 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.486 14.862 0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.216 14.501 1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.810 12.080 1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.063 12.420 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.247 13.861 1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.993 13.523 2.884 1.00 0.00 H new ATOM 0 HE ARG A 8 15.999 11.010 1.925 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.151 13.767 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.266 12.724 4.845 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.431 9.808 3.106 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.419 10.541 4.374 1.00 0.00 H new ATOM 102 N HIS A 9 11.250 12.001 -1.225 1.00 0.00 N ATOM 103 CA HIS A 9 10.108 11.063 -1.036 1.00 0.00 C ATOM 104 C HIS A 9 10.479 9.638 -1.547 1.00 0.00 C ATOM 105 O HIS A 9 10.468 8.694 -0.750 1.00 0.00 O ATOM 106 CB HIS A 9 8.805 11.639 -1.673 1.00 0.00 C ATOM 107 CG HIS A 9 7.512 10.953 -1.217 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.710 11.409 -0.180 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.963 9.776 -1.766 1.00 0.00 C ATOM 110 CE1 HIS A 9 5.732 10.450 -0.192 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.796 9.432 -1.106 1.00 0.00 N ATOM 0 H HIS A 9 11.781 11.832 -2.080 1.00 0.00 H new ATOM 0 HA HIS A 9 9.899 10.959 0.029 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.740 12.701 -1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.880 11.558 -2.757 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.393 9.221 -2.587 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.916 10.496 0.514 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.164 8.645 -1.257 1.00 0.00 H new ATOM 120 N TYR A 10 10.766 9.475 -2.857 1.00 0.00 N ATOM 121 CA TYR A 10 10.928 8.142 -3.497 1.00 0.00 C ATOM 122 C TYR A 10 12.422 7.717 -3.461 1.00 0.00 C ATOM 123 O TYR A 10 13.280 8.373 -4.063 1.00 0.00 O ATOM 124 CB TYR A 10 10.392 8.169 -4.959 1.00 0.00 C ATOM 125 CG TYR A 10 8.879 8.429 -5.111 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.959 7.391 -4.923 1.00 0.00 C ATOM 127 CD2 TYR A 10 8.410 9.712 -5.419 1.00 0.00 C ATOM 128 CE1 TYR A 10 6.592 7.633 -5.040 1.00 0.00 C ATOM 129 CE2 TYR A 10 7.043 9.952 -5.534 1.00 0.00 C ATOM 130 CZ TYR A 10 6.134 8.913 -5.347 1.00 0.00 C ATOM 131 OH TYR A 10 4.787 9.151 -5.460 1.00 0.00 O ATOM 0 H TYR A 10 10.892 10.256 -3.501 1.00 0.00 H new ATOM 0 HA TYR A 10 10.345 7.408 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.932 8.939 -5.510 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.627 7.215 -5.431 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.311 6.398 -4.686 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.112 10.519 -5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.887 6.828 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.687 10.944 -5.768 1.00 0.00 H new ATOM 0 HH TYR A 10 4.639 10.095 -5.677 1.00 0.00 H new ATOM 141 N SER A 11 12.713 6.608 -2.754 1.00 0.00 N ATOM 142 CA SER A 11 14.097 6.076 -2.607 1.00 0.00 C ATOM 143 C SER A 11 14.548 5.193 -3.809 1.00 0.00 C ATOM 144 O SER A 11 15.506 5.535 -4.501 1.00 0.00 O ATOM 145 CB SER A 11 14.265 5.391 -1.227 1.00 0.00 C ATOM 146 OG SER A 11 13.394 4.276 -1.054 1.00 0.00 O ATOM 0 H SER A 11 12.007 6.054 -2.269 1.00 0.00 H new ATOM 0 HA SER A 11 14.785 6.921 -2.633 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.298 5.061 -1.114 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.075 6.120 -0.439 1.00 0.00 H new ATOM 0 HG SER A 11 13.264 3.826 -1.915 1.00 0.00 H new HETATM 152 N NH2 A 12 13.905 4.067 -4.105 1.00 0.00 N TER 155 NH2 A 12