USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 CYS N :NH3+ -147:sc= 0.326 (180deg=0.0341) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.263 16.700 -10.024 1.00 0.00 N ATOM 2 CA CYS A 1 5.020 17.960 -10.182 1.00 0.00 C ATOM 3 C CYS A 1 5.911 17.926 -11.451 1.00 0.00 C ATOM 4 O CYS A 1 6.643 16.961 -11.699 1.00 0.00 O ATOM 5 CB CYS A 1 5.839 18.264 -8.913 1.00 0.00 C ATOM 6 SG CYS A 1 6.920 16.891 -8.459 1.00 0.00 S ATOM 0 H1 CYS A 1 3.341 16.901 -9.586 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.116 16.264 -10.957 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.799 16.047 -9.418 1.00 0.00 H new ATOM 0 HA CYS A 1 4.307 18.773 -10.317 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.439 19.159 -9.075 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.161 18.480 -8.087 1.00 0.00 H new ATOM 13 N ALA A 2 5.853 19.018 -12.235 1.00 0.00 N ATOM 14 CA ALA A 2 6.644 19.169 -13.488 1.00 0.00 C ATOM 15 C ALA A 2 8.135 19.596 -13.320 1.00 0.00 C ATOM 16 O ALA A 2 8.975 19.125 -14.093 1.00 0.00 O ATOM 17 CB ALA A 2 5.903 20.158 -14.409 1.00 0.00 C ATOM 0 H ALA A 2 5.261 19.822 -12.026 1.00 0.00 H new ATOM 0 HA ALA A 2 6.713 18.170 -13.919 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.465 20.284 -15.334 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.911 19.769 -14.637 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.809 21.121 -13.908 1.00 0.00 H new ATOM 23 N ASN A 3 8.465 20.483 -12.356 1.00 0.00 N ATOM 24 CA ASN A 3 9.830 21.064 -12.206 1.00 0.00 C ATOM 25 C ASN A 3 10.895 20.040 -11.669 1.00 0.00 C ATOM 26 O ASN A 3 10.527 19.171 -10.869 1.00 0.00 O ATOM 27 CB ASN A 3 9.770 22.303 -11.266 1.00 0.00 C ATOM 28 CG ASN A 3 9.061 23.542 -11.853 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.602 24.239 -12.711 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.850 23.840 -11.406 1.00 0.00 N ATOM 0 H ASN A 3 7.800 20.819 -11.659 1.00 0.00 H new ATOM 0 HA ASN A 3 10.157 21.354 -13.205 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.262 22.016 -10.346 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.788 22.582 -10.994 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.357 24.654 -11.773 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.411 23.256 -10.695 1.00 0.00 H new ATOM 37 N PRO A 4 12.208 20.107 -12.050 1.00 0.00 N ATOM 38 CA PRO A 4 13.251 19.153 -11.574 1.00 0.00 C ATOM 39 C PRO A 4 13.613 19.164 -10.054 1.00 0.00 C ATOM 40 O PRO A 4 13.920 18.095 -9.519 1.00 0.00 O ATOM 41 CB PRO A 4 14.452 19.476 -12.488 1.00 0.00 C ATOM 42 CG PRO A 4 14.252 20.927 -12.924 1.00 0.00 C ATOM 43 CD PRO A 4 12.748 21.111 -12.991 1.00 0.00 C ATOM 0 HA PRO A 4 12.880 18.131 -11.647 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.395 19.352 -11.956 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.482 18.808 -13.349 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.703 21.619 -12.213 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.717 21.116 -13.892 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.459 22.121 -12.702 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.373 20.949 -14.002 1.00 0.00 H new ATOM 51 N ALA A 5 13.559 20.326 -9.366 1.00 0.00 N ATOM 52 CA ALA A 5 13.708 20.402 -7.890 1.00 0.00 C ATOM 53 C ALA A 5 12.329 20.175 -7.193 1.00 0.00 C ATOM 54 O ALA A 5 11.639 21.132 -6.824 1.00 0.00 O ATOM 55 CB ALA A 5 14.347 21.762 -7.542 1.00 0.00 C ATOM 0 H ALA A 5 13.412 21.232 -9.811 1.00 0.00 H new ATOM 0 HA ALA A 5 14.363 19.613 -7.520 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.467 21.842 -6.462 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.323 21.839 -8.022 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.704 22.568 -7.896 1.00 0.00 H new ATOM 61 N CYS A 6 11.930 18.894 -7.042 1.00 0.00 N ATOM 62 CA CYS A 6 10.616 18.499 -6.469 1.00 0.00 C ATOM 63 C CYS A 6 10.820 17.477 -5.314 1.00 0.00 C ATOM 64 O CYS A 6 10.601 17.842 -4.155 1.00 0.00 O ATOM 65 CB CYS A 6 9.687 18.017 -7.609 1.00 0.00 C ATOM 66 SG CYS A 6 8.109 17.447 -6.950 1.00 0.00 S ATOM 0 H CYS A 6 12.509 18.099 -7.313 1.00 0.00 H new ATOM 0 HA CYS A 6 10.114 19.350 -6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.519 18.830 -8.316 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.169 17.210 -8.160 1.00 0.00 H new ATOM 71 N GLY A 7 11.230 16.226 -5.608 1.00 0.00 N ATOM 72 CA GLY A 7 11.455 15.199 -4.570 1.00 0.00 C ATOM 73 C GLY A 7 11.876 13.820 -5.132 1.00 0.00 C ATOM 74 O GLY A 7 11.990 13.613 -6.346 1.00 0.00 O ATOM 0 H GLY A 7 11.412 15.902 -6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.226 15.552 -3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.542 15.079 -3.987 1.00 0.00 H new ATOM 78 N ARG A 8 12.112 12.872 -4.206 1.00 0.00 N ATOM 79 CA ARG A 8 12.508 11.477 -4.547 1.00 0.00 C ATOM 80 C ARG A 8 11.556 10.534 -3.764 1.00 0.00 C ATOM 81 O ARG A 8 11.707 10.344 -2.551 1.00 0.00 O ATOM 82 CB ARG A 8 14.000 11.199 -4.209 1.00 0.00 C ATOM 83 CG ARG A 8 15.022 11.920 -5.116 1.00 0.00 C ATOM 84 CD ARG A 8 16.480 11.572 -4.763 1.00 0.00 C ATOM 85 NE ARG A 8 17.426 12.284 -5.656 1.00 0.00 N ATOM 86 CZ ARG A 8 18.768 12.179 -5.583 1.00 0.00 C ATOM 87 NH1 ARG A 8 19.409 11.418 -4.697 1.00 0.00 N ATOM 88 NH2 ARG A 8 19.492 12.872 -6.443 1.00 0.00 N ATOM 0 H ARG A 8 12.036 13.042 -3.203 1.00 0.00 H new ATOM 0 HA ARG A 8 12.417 11.308 -5.620 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.183 11.493 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.177 10.125 -4.271 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.831 11.653 -6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.879 12.997 -5.032 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.681 11.840 -3.726 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.632 10.496 -4.849 1.00 0.00 H new ATOM 0 HE ARG A 8 17.035 12.894 -6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.880 10.869 -4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.428 11.384 -4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.033 13.464 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.510 12.815 -6.415 1.00 0.00 H new ATOM 102 N HIS A 9 10.557 9.973 -4.473 1.00 0.00 N ATOM 103 CA HIS A 9 9.494 9.126 -3.864 1.00 0.00 C ATOM 104 C HIS A 9 9.254 7.860 -4.736 1.00 0.00 C ATOM 105 O HIS A 9 9.536 6.754 -4.264 1.00 0.00 O ATOM 106 CB HIS A 9 8.189 9.936 -3.599 1.00 0.00 C ATOM 107 CG HIS A 9 8.272 10.980 -2.481 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.418 12.345 -2.690 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.246 10.704 -1.100 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.479 12.781 -1.393 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.381 11.874 -0.371 1.00 0.00 N ATOM 0 H HIS A 9 10.458 10.089 -5.481 1.00 0.00 H new ATOM 0 HA HIS A 9 9.834 8.789 -2.885 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.902 10.440 -4.522 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.390 9.235 -3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.136 9.719 -0.670 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.603 13.832 -1.178 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.402 12.019 0.638 1.00 0.00 H new ATOM 120 N TYR A 10 8.723 8.007 -5.971 1.00 0.00 N ATOM 121 CA TYR A 10 8.369 6.860 -6.851 1.00 0.00 C ATOM 122 C TYR A 10 8.915 7.170 -8.270 1.00 0.00 C ATOM 123 O TYR A 10 8.402 8.055 -8.966 1.00 0.00 O ATOM 124 CB TYR A 10 6.832 6.608 -6.875 1.00 0.00 C ATOM 125 CG TYR A 10 6.224 6.102 -5.552 1.00 0.00 C ATOM 126 CD1 TYR A 10 6.319 4.750 -5.201 1.00 0.00 C ATOM 127 CD2 TYR A 10 5.594 6.994 -4.677 1.00 0.00 C ATOM 128 CE1 TYR A 10 5.795 4.300 -3.991 1.00 0.00 C ATOM 129 CE2 TYR A 10 5.074 6.543 -3.466 1.00 0.00 C ATOM 130 CZ TYR A 10 5.172 5.195 -3.124 1.00 0.00 C ATOM 131 OH TYR A 10 4.658 4.751 -1.932 1.00 0.00 O ATOM 0 H TYR A 10 8.527 8.917 -6.388 1.00 0.00 H new ATOM 0 HA TYR A 10 8.819 5.944 -6.467 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.333 7.536 -7.153 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.612 5.882 -7.657 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.800 4.053 -5.871 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.511 8.038 -4.942 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.872 3.256 -3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.595 7.238 -2.792 1.00 0.00 H new ATOM 0 HH TYR A 10 4.259 5.504 -1.447 1.00 0.00 H new ATOM 141 N SER A 11 9.961 6.430 -8.685 1.00 0.00 N ATOM 142 CA SER A 11 10.625 6.626 -10.004 1.00 0.00 C ATOM 143 C SER A 11 9.968 5.753 -11.112 1.00 0.00 C ATOM 144 O SER A 11 9.322 6.283 -12.016 1.00 0.00 O ATOM 145 CB SER A 11 12.153 6.410 -9.872 1.00 0.00 C ATOM 146 OG SER A 11 12.740 7.381 -9.011 1.00 0.00 O ATOM 0 H SER A 11 10.373 5.683 -8.126 1.00 0.00 H new ATOM 0 HA SER A 11 10.478 7.657 -10.325 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.349 5.411 -9.484 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.617 6.466 -10.857 1.00 0.00 H new ATOM 0 HG SER A 11 13.704 7.219 -8.945 1.00 0.00 H new