USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 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+ -148:sc= 0.324 (180deg=0.0354) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.00109 X(o=0.0011,f=-0.026) 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 16.718 -10.011 1.00 0.00 N ATOM 2 CA CYS A 1 5.026 17.974 -10.174 1.00 0.00 C ATOM 3 C CYS A 1 5.912 17.934 -11.446 1.00 0.00 C ATOM 4 O CYS A 1 6.638 16.964 -11.695 1.00 0.00 O ATOM 5 CB CYS A 1 5.851 18.274 -8.907 1.00 0.00 C ATOM 6 SG CYS A 1 6.929 16.897 -8.459 1.00 0.00 S ATOM 0 H1 CYS A 1 3.351 16.922 -9.555 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.095 16.290 -10.944 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.805 16.057 -9.420 1.00 0.00 H new ATOM 0 HA CYS A 1 4.317 18.791 -10.308 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.453 19.168 -9.070 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.177 18.491 -8.078 1.00 0.00 H new ATOM 13 N ALA A 2 5.857 19.024 -12.231 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 8.137 19.590 -13.325 1.00 0.00 C ATOM 16 O ALA A 2 8.974 19.105 -14.092 1.00 0.00 O ATOM 17 CB ALA A 2 5.902 20.159 -14.409 1.00 0.00 C ATOM 0 H ALA A 2 5.271 19.832 -12.021 1.00 0.00 H new ATOM 0 HA ALA A 2 6.708 18.170 -13.919 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.461 20.281 -15.337 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.907 19.773 -14.632 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.813 21.124 -13.910 1.00 0.00 H new ATOM 23 N ASN A 3 8.471 20.488 -12.373 1.00 0.00 N ATOM 24 CA ASN A 3 9.840 21.062 -12.229 1.00 0.00 C ATOM 25 C ASN A 3 10.898 20.039 -11.678 1.00 0.00 C ATOM 26 O ASN A 3 10.525 19.182 -10.867 1.00 0.00 O ATOM 27 CB ASN A 3 9.787 22.313 -11.305 1.00 0.00 C ATOM 28 CG ASN A 3 9.084 23.547 -11.904 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.592 24.191 -12.822 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.915 23.902 -11.397 1.00 0.00 N ATOM 0 H ASN A 3 7.807 20.838 -11.682 1.00 0.00 H new ATOM 0 HA ASN A 3 10.169 21.336 -13.231 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.279 22.040 -10.380 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.807 22.590 -11.038 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.425 24.717 -11.767 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.503 23.361 -10.636 1.00 0.00 H new ATOM 37 N PRO A 4 12.213 20.095 -12.057 1.00 0.00 N ATOM 38 CA PRO A 4 13.250 19.140 -11.567 1.00 0.00 C ATOM 39 C PRO A 4 13.612 19.169 -10.047 1.00 0.00 C ATOM 40 O PRO A 4 13.928 18.107 -9.503 1.00 0.00 O ATOM 41 CB PRO A 4 14.453 19.446 -12.482 1.00 0.00 C ATOM 42 CG PRO A 4 14.262 20.892 -12.937 1.00 0.00 C ATOM 43 CD PRO A 4 12.760 21.083 -13.009 1.00 0.00 C ATOM 0 HA PRO A 4 12.872 18.119 -11.628 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.394 19.324 -11.946 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.481 18.767 -13.334 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.716 21.591 -12.234 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.729 21.066 -13.906 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.476 22.099 -12.733 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.386 20.910 -14.018 1.00 0.00 H new ATOM 51 N ALA A 5 13.546 20.336 -9.368 1.00 0.00 N ATOM 52 CA ALA A 5 13.693 20.424 -7.892 1.00 0.00 C ATOM 53 C ALA A 5 12.316 20.185 -7.195 1.00 0.00 C ATOM 54 O ALA A 5 11.610 21.135 -6.840 1.00 0.00 O ATOM 55 CB ALA A 5 14.312 21.796 -7.554 1.00 0.00 C ATOM 0 H ALA A 5 13.391 21.237 -9.820 1.00 0.00 H new ATOM 0 HA ALA A 5 14.358 19.647 -7.516 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.430 21.886 -6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.286 21.884 -8.034 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.657 22.589 -7.914 1.00 0.00 H new ATOM 61 N CYS A 6 11.937 18.899 -7.030 1.00 0.00 N ATOM 62 CA CYS A 6 10.625 18.491 -6.460 1.00 0.00 C ATOM 63 C CYS A 6 10.836 17.453 -5.320 1.00 0.00 C ATOM 64 O CYS A 6 10.607 17.798 -4.156 1.00 0.00 O ATOM 65 CB CYS A 6 9.696 18.020 -7.604 1.00 0.00 C ATOM 66 SG CYS A 6 8.118 17.444 -6.947 1.00 0.00 S ATOM 0 H CYS A 6 12.530 18.110 -7.287 1.00 0.00 H new ATOM 0 HA CYS A 6 10.120 19.334 -5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.527 18.839 -8.303 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.177 17.218 -8.163 1.00 0.00 H new ATOM 71 N GLY A 7 11.261 16.211 -5.631 1.00 0.00 N ATOM 72 CA GLY A 7 11.498 15.173 -4.608 1.00 0.00 C ATOM 73 C GLY A 7 11.958 13.814 -5.188 1.00 0.00 C ATOM 74 O GLY A 7 12.093 13.630 -6.404 1.00 0.00 O ATOM 0 H GLY A 7 11.447 15.903 -6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.252 15.532 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.581 15.022 -4.038 1.00 0.00 H new ATOM 78 N ARG A 8 12.205 12.855 -4.277 1.00 0.00 N ATOM 79 CA ARG A 8 12.647 11.482 -4.638 1.00 0.00 C ATOM 80 C ARG A 8 11.987 10.507 -3.623 1.00 0.00 C ATOM 81 O ARG A 8 12.381 10.452 -2.452 1.00 0.00 O ATOM 82 CB ARG A 8 14.200 11.404 -4.650 1.00 0.00 C ATOM 83 CG ARG A 8 14.772 10.073 -5.187 1.00 0.00 C ATOM 84 CD ARG A 8 16.311 10.054 -5.214 1.00 0.00 C ATOM 85 NE ARG A 8 16.816 8.760 -5.733 1.00 0.00 N ATOM 86 CZ ARG A 8 18.120 8.450 -5.869 1.00 0.00 C ATOM 87 NH1 ARG A 8 19.119 9.273 -5.551 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.428 7.258 -6.346 1.00 0.00 N ATOM 0 H ARG A 8 12.106 13.002 -3.272 1.00 0.00 H new ATOM 0 HA ARG A 8 12.333 11.203 -5.644 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.587 12.222 -5.257 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.567 11.559 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.414 9.252 -4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.393 9.900 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.678 10.869 -5.838 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.698 10.223 -4.209 1.00 0.00 H new ATOM 0 HE ARG A 8 16.129 8.057 -6.006 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.917 10.201 -5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.086 8.975 -5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.688 6.603 -6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.406 6.992 -6.461 1.00 0.00 H new ATOM 102 N HIS A 9 10.979 9.746 -4.092 1.00 0.00 N ATOM 103 CA HIS A 9 10.233 8.769 -3.251 1.00 0.00 C ATOM 104 C HIS A 9 9.884 7.494 -4.075 1.00 0.00 C ATOM 105 O HIS A 9 10.357 6.407 -3.727 1.00 0.00 O ATOM 106 CB HIS A 9 8.997 9.447 -2.583 1.00 0.00 C ATOM 107 CG HIS A 9 8.365 8.639 -1.445 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.314 7.745 -1.600 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.769 8.676 -0.096 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.174 7.311 -0.309 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.999 7.811 0.663 1.00 0.00 N ATOM 0 H HIS A 9 10.655 9.785 -5.058 1.00 0.00 H new ATOM 0 HA HIS A 9 10.868 8.434 -2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.298 10.421 -2.196 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.241 9.627 -3.347 1.00 0.00 H new ATOM 0 HD1 HIS A 9 6.794 7.485 -2.438 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.567 9.292 0.292 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.419 6.580 -0.059 1.00 0.00 H new ATOM 120 N TYR A 10 9.044 7.616 -5.124 1.00 0.00 N ATOM 121 CA TYR A 10 8.469 6.450 -5.848 1.00 0.00 C ATOM 122 C TYR A 10 9.375 6.075 -7.052 1.00 0.00 C ATOM 123 O TYR A 10 9.542 6.867 -7.988 1.00 0.00 O ATOM 124 CB TYR A 10 7.017 6.760 -6.316 1.00 0.00 C ATOM 125 CG TYR A 10 5.988 7.016 -5.195 1.00 0.00 C ATOM 126 CD1 TYR A 10 5.446 5.947 -4.471 1.00 0.00 C ATOM 127 CD2 TYR A 10 5.599 8.323 -4.880 1.00 0.00 C ATOM 128 CE1 TYR A 10 4.529 6.183 -3.450 1.00 0.00 C ATOM 129 CE2 TYR A 10 4.681 8.557 -3.859 1.00 0.00 C ATOM 130 CZ TYR A 10 4.145 7.487 -3.144 1.00 0.00 C ATOM 131 OH TYR A 10 3.243 7.718 -2.137 1.00 0.00 O ATOM 0 H TYR A 10 8.743 8.517 -5.495 1.00 0.00 H new ATOM 0 HA TYR A 10 8.426 5.598 -5.170 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.044 7.636 -6.965 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.665 5.925 -6.922 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.741 4.935 -4.706 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.013 9.154 -5.431 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.115 5.354 -2.895 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.384 9.568 -3.621 1.00 0.00 H new ATOM 0 HH TYR A 10 3.086 8.682 -2.053 1.00 0.00 H new ATOM 141 N SER A 11 9.956 4.861 -7.009 1.00 0.00 N ATOM 142 CA SER A 11 10.841 4.343 -8.084 1.00 0.00 C ATOM 143 C SER A 11 10.628 2.811 -8.190 1.00 0.00 C ATOM 144 O SER A 11 10.987 2.036 -7.301 1.00 0.00 O ATOM 145 CB SER A 11 12.315 4.713 -7.793 1.00 0.00 C ATOM 146 OG SER A 11 13.162 4.309 -8.863 1.00 0.00 O ATOM 0 H SER A 11 9.830 4.210 -6.234 1.00 0.00 H new ATOM 0 HA SER A 11 10.591 4.798 -9.043 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.401 5.789 -7.643 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.638 4.235 -6.868 1.00 0.00 H new ATOM 0 HG SER A 11 14.088 4.555 -8.658 1.00 0.00 H new HETATM 152 N NH2 A 12 10.044 2.333 -9.282 1.00 0.00 N TER 155 NH2 A 12