USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 6 SER OG : rot 33:sc= 0.00893 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 7.308 6.798 4.597 1.00 0.00 N ATOM 27 CA TRP A 3 6.751 5.623 3.869 1.00 0.00 C ATOM 28 C TRP A 3 7.553 4.379 4.332 1.00 0.00 C ATOM 29 O TRP A 3 8.607 4.044 3.777 1.00 0.00 O ATOM 30 CB TRP A 3 6.800 5.831 2.328 1.00 0.00 C ATOM 31 CG TRP A 3 5.519 6.426 1.733 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.154 7.783 1.746 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.476 5.769 1.103 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.927 8.004 1.095 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.513 6.736 0.722 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.254 4.393 0.841 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.323 6.335 0.070 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.078 4.022 0.190 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.129 4.978 -0.194 1.00 0.00 C ATOM 0 HA TRP A 3 5.695 5.486 4.102 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.637 6.486 2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.998 4.872 1.849 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.745 8.563 2.202 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.452 8.892 0.935 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.979 3.650 1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.580 7.064 -0.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.896 2.979 -0.022 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.231 4.660 -0.703 1.00 0.00 H new ATOM 50 N GLY A 4 7.027 3.710 5.368 1.00 0.00 N ATOM 51 CA GLY A 4 7.671 2.513 5.942 1.00 0.00 C ATOM 52 C GLY A 4 6.736 1.638 6.791 1.00 0.00 C ATOM 53 O GLY A 4 6.708 1.776 8.017 1.00 0.00 O ATOM 0 H GLY A 4 6.156 3.976 5.828 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.077 1.909 5.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.513 2.828 6.558 1.00 0.00 H new ATOM 68 N SER A 6 5.058 -2.630 6.289 1.00 0.00 N ATOM 69 CA SER A 6 4.827 -3.867 5.492 1.00 0.00 C ATOM 70 C SER A 6 3.350 -4.345 5.615 1.00 0.00 C ATOM 71 O SER A 6 2.826 -4.477 6.727 1.00 0.00 O ATOM 72 CB SER A 6 5.803 -4.968 5.972 1.00 0.00 C ATOM 73 OG SER A 6 7.156 -4.614 5.693 1.00 0.00 O ATOM 0 HA SER A 6 5.012 -3.653 4.439 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.679 -5.126 7.043 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.562 -5.911 5.481 1.00 0.00 H new ATOM 0 HG SER A 6 7.261 -3.642 5.764 1.00 0.00 H new ATOM 79 N GLY A 7 2.693 -4.608 4.468 1.00 0.00 N ATOM 80 CA GLY A 7 1.273 -5.050 4.448 1.00 0.00 C ATOM 81 C GLY A 7 0.297 -3.954 3.972 1.00 0.00 C ATOM 82 O GLY A 7 -0.430 -4.157 2.996 1.00 0.00 O ATOM 0 H GLY A 7 3.116 -4.524 3.544 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.179 -5.918 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.986 -5.372 5.449 1.00 0.00 H new ATOM 86 N LYS A 8 0.271 -2.806 4.679 1.00 0.00 N ATOM 87 CA LYS A 8 -0.596 -1.654 4.344 1.00 0.00 C ATOM 88 C LYS A 8 0.135 -0.788 3.275 1.00 0.00 C ATOM 89 O LYS A 8 1.023 0.015 3.580 1.00 0.00 O ATOM 90 CB LYS A 8 -0.916 -0.893 5.658 1.00 0.00 C ATOM 91 CG LYS A 8 -1.939 0.258 5.508 1.00 0.00 C ATOM 92 CD LYS A 8 -2.217 1.033 6.812 1.00 0.00 C ATOM 93 CE LYS A 8 -3.076 0.272 7.841 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.320 1.103 9.039 1.00 0.00 N ATOM 0 H LYS A 8 0.853 -2.650 5.502 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.549 -1.955 3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.296 -1.605 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.011 -0.486 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.575 0.956 4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.878 -0.152 5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.265 1.293 7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.716 1.969 6.563 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.027 -0.011 7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.573 -0.651 8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.900 0.571 9.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.412 1.352 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.820 1.972 8.763 1.00 0.00 H new ATOM 108 N LEU A 9 -0.270 -0.988 2.015 1.00 0.00 N ATOM 109 CA LEU A 9 0.302 -0.266 0.835 1.00 0.00 C ATOM 110 C LEU A 9 0.029 1.275 0.679 1.00 0.00 C ATOM 111 O LEU A 9 0.565 1.873 -0.258 1.00 0.00 O ATOM 112 CB LEU A 9 0.002 -1.070 -0.470 1.00 0.00 C ATOM 113 CG LEU A 9 -1.401 -0.968 -1.144 1.00 0.00 C ATOM 114 CD1 LEU A 9 -1.362 -1.539 -2.577 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.529 -1.658 -0.352 1.00 0.00 C ATOM 0 H LEU A 9 -1.003 -1.652 1.768 1.00 0.00 H new ATOM 0 HA LEU A 9 1.371 -0.241 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.741 -0.770 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.180 -2.123 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.634 0.097 -1.165 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.351 -1.458 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.644 -0.976 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.064 -2.587 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.472 -1.542 -0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.301 -2.718 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.613 -1.202 0.634 1.00 0.00 H new ATOM 127 N ILE A 10 -0.775 1.911 1.555 1.00 0.00 N ATOM 128 CA ILE A 10 -1.087 3.365 1.505 1.00 0.00 C ATOM 129 C ILE A 10 -0.769 3.954 2.916 1.00 0.00 C ATOM 130 O ILE A 10 -1.651 4.059 3.773 1.00 0.00 O ATOM 131 CB ILE A 10 -2.533 3.602 0.926 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.869 5.097 0.658 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.695 2.956 1.728 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.051 5.754 -0.465 1.00 0.00 C ATOM 0 H ILE A 10 -1.234 1.429 2.328 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.465 3.920 0.803 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.471 3.074 -0.026 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.928 5.178 0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.713 5.660 1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.643 3.182 1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.555 1.876 1.765 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.704 3.356 2.742 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.357 6.794 -0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.991 5.712 -0.215 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.225 5.222 -1.401 1.00 0.00 H new ATOM 146 N GLU A 11 0.509 4.321 3.156 1.00 0.00 N ATOM 147 CA GLU A 11 0.959 4.891 4.454 1.00 0.00 C ATOM 148 C GLU A 11 1.711 6.236 4.204 1.00 0.00 C ATOM 149 O GLU A 11 2.934 6.216 4.018 1.00 0.00 O ATOM 150 CB GLU A 11 1.842 3.881 5.236 1.00 0.00 C ATOM 151 CG GLU A 11 1.070 2.687 5.844 1.00 0.00 C ATOM 152 CD GLU A 11 1.857 1.898 6.898 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.528 1.979 8.086 1.00 0.00 O ATOM 0 H GLU A 11 1.255 4.233 2.465 1.00 0.00 H new ATOM 0 HA GLU A 11 0.085 5.092 5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.611 3.496 4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.355 4.412 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.150 3.057 6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.781 2.009 5.041 1.00 0.00 H new ATOM 160 N THR A 12 1.018 7.405 4.207 1.00 0.00 N ATOM 161 CA THR A 12 1.692 8.738 4.016 1.00 0.00 C ATOM 162 C THR A 12 2.739 9.047 5.141 1.00 0.00 C ATOM 163 O THR A 12 3.887 9.363 4.816 1.00 0.00 O ATOM 164 CB THR A 12 0.676 9.904 3.792 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.205 9.577 2.721 1.00 0.00 O ATOM 166 CG2 THR A 12 1.308 11.274 3.439 1.00 0.00 C ATOM 0 H THR A 12 0.008 7.463 4.337 1.00 0.00 H new ATOM 0 HA THR A 12 2.260 8.661 3.089 1.00 0.00 H new ATOM 0 HB THR A 12 0.171 10.009 4.752 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.841 10.310 2.585 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.520 12.014 3.304 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.967 11.590 4.247 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.882 11.183 2.517 1.00 0.00 H new