USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.366 -7.480 -5.754 1.00 0.00 N ATOM 2 CA GLU A 1 -10.967 -6.144 -5.477 1.00 0.00 C ATOM 3 C GLU A 1 -10.498 -5.634 -4.070 1.00 0.00 C ATOM 4 O GLU A 1 -11.002 -6.086 -3.041 1.00 0.00 O ATOM 5 CB GLU A 1 -12.504 -6.257 -5.676 1.00 0.00 C ATOM 6 CG GLU A 1 -13.273 -4.912 -5.826 1.00 0.00 C ATOM 7 CD GLU A 1 -13.531 -4.092 -4.571 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.429 -4.468 -3.789 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.896 -3.032 -4.406 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.679 -7.815 -6.688 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.329 -7.403 -5.744 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.670 -8.156 -5.024 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.625 -5.377 -6.172 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.692 -6.861 -6.564 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.921 -6.799 -4.827 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.718 -4.286 -6.525 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.237 -5.128 -6.287 1.00 0.00 H new ATOM 17 N LEU A 2 -9.513 -4.753 -3.830 1.00 0.00 N ATOM 18 CA LEU A 2 -8.643 -4.055 -4.828 1.00 0.00 C ATOM 19 C LEU A 2 -9.297 -2.753 -5.417 1.00 0.00 C ATOM 20 O LEU A 2 -10.151 -2.838 -6.297 1.00 0.00 O ATOM 21 CB LEU A 2 -7.882 -4.966 -5.844 1.00 0.00 C ATOM 22 CG LEU A 2 -6.534 -4.417 -6.393 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.620 -5.563 -6.850 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.717 -3.444 -7.573 1.00 0.00 C ATOM 0 H LEU A 2 -9.277 -4.482 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.802 -3.691 -4.238 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.690 -5.926 -5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.542 -5.159 -6.690 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.080 -3.872 -5.565 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.684 -5.153 -7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.412 -6.221 -6.006 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.114 -6.130 -7.639 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.741 -3.095 -7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.224 -3.956 -8.391 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.315 -2.591 -7.252 1.00 0.00 H new ATOM 36 N LEU A 3 -8.997 -1.488 -5.074 1.00 0.00 N ATOM 37 CA LEU A 3 -7.723 -1.018 -4.451 1.00 0.00 C ATOM 38 C LEU A 3 -7.244 -1.560 -3.050 1.00 0.00 C ATOM 39 O LEU A 3 -7.940 -1.506 -2.036 1.00 0.00 O ATOM 40 CB LEU A 3 -7.669 0.539 -4.480 1.00 0.00 C ATOM 41 CG LEU A 3 -8.598 1.404 -3.581 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.072 2.848 -3.566 1.00 0.00 C ATOM 43 CD2 LEU A 3 -10.055 1.414 -4.069 1.00 0.00 C ATOM 0 H LEU A 3 -9.656 -0.724 -5.225 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.991 -1.503 -5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.644 0.824 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.854 0.843 -5.510 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.588 0.965 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.716 3.463 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.057 2.862 -3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.069 3.245 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.657 2.033 -3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.097 1.820 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.445 0.396 -4.070 1.00 0.00 H new ATOM 55 N GLU A 4 -6.001 -2.066 -3.065 1.00 0.00 N ATOM 56 CA GLU A 4 -5.224 -2.523 -1.878 1.00 0.00 C ATOM 57 C GLU A 4 -3.721 -2.409 -2.344 1.00 0.00 C ATOM 58 O GLU A 4 -3.087 -1.359 -2.186 1.00 0.00 O ATOM 59 CB GLU A 4 -5.736 -3.918 -1.394 1.00 0.00 C ATOM 60 CG GLU A 4 -5.084 -4.474 -0.095 1.00 0.00 C ATOM 61 CD GLU A 4 -5.382 -3.718 1.190 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.404 -4.016 1.841 1.00 0.00 O ATOM 63 OE2 GLU A 4 -4.568 -2.854 1.574 1.00 0.00 O ATOM 0 H GLU A 4 -5.479 -2.177 -3.934 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.344 -1.928 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.813 -3.852 -1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.574 -4.639 -2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.407 -5.507 0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.003 -4.493 -0.237 1.00 0.00 H new ATOM 70 N LEU A 5 -3.202 -3.389 -3.119 1.00 0.00 N ATOM 71 CA LEU A 5 -2.244 -3.120 -4.237 1.00 0.00 C ATOM 72 C LEU A 5 -2.828 -2.207 -5.381 1.00 0.00 C ATOM 73 O LEU A 5 -3.695 -2.604 -6.160 1.00 0.00 O ATOM 74 CB LEU A 5 -1.764 -4.469 -4.842 1.00 0.00 C ATOM 75 CG LEU A 5 -0.667 -5.226 -4.053 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.564 -6.668 -4.573 1.00 0.00 C ATOM 77 CD2 LEU A 5 0.707 -4.542 -4.188 1.00 0.00 C ATOM 0 H LEU A 5 -3.426 -4.377 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.413 -2.566 -3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.628 -5.126 -4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.391 -4.279 -5.848 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.949 -5.219 -3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.208 -7.201 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.521 -7.172 -4.439 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.306 -6.655 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.450 -5.103 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.998 -4.514 -5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.647 -3.525 -3.801 1.00 0.00 H new ATOM 89 N ASP A 6 -2.321 -0.973 -5.441 1.00 0.00 N ATOM 90 CA ASP A 6 -2.871 0.138 -6.294 1.00 0.00 C ATOM 91 C ASP A 6 -1.879 1.365 -6.406 1.00 0.00 C ATOM 92 O ASP A 6 -1.746 2.029 -7.436 1.00 0.00 O ATOM 93 CB ASP A 6 -4.207 0.614 -5.651 1.00 0.00 C ATOM 94 CG ASP A 6 -5.121 1.430 -6.552 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.761 0.841 -7.443 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.256 2.655 -6.325 1.00 0.00 O ATOM 0 H ASP A 6 -1.505 -0.691 -4.899 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.021 -0.243 -7.304 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.756 -0.263 -5.307 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.972 1.209 -4.769 1.00 0.00 H new ATOM 101 N LYS A 7 -1.256 1.702 -5.265 1.00 0.00 N ATOM 102 CA LYS A 7 -0.851 3.079 -4.914 1.00 0.00 C ATOM 103 C LYS A 7 0.653 3.134 -4.580 1.00 0.00 C ATOM 104 O LYS A 7 1.404 3.539 -5.470 1.00 0.00 O ATOM 105 CB LYS A 7 -1.745 3.548 -3.738 1.00 0.00 C ATOM 106 CG LYS A 7 -3.041 4.238 -4.173 1.00 0.00 C ATOM 107 CD LYS A 7 -3.954 4.416 -2.950 1.00 0.00 C ATOM 108 CE LYS A 7 -5.139 5.317 -3.296 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.989 5.440 -2.081 1.00 0.00 N ATOM 0 H LYS A 7 -1.015 1.018 -4.548 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.993 3.756 -5.756 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.995 2.686 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.173 4.234 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.819 5.207 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.545 3.644 -4.935 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.314 3.444 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.388 4.850 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.791 6.298 -3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.712 4.894 -4.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.805 6.050 -2.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.324 4.498 -1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.432 5.858 -1.309 1.00 0.00 H new ATOM 123 N TRP A 8 1.140 2.755 -3.366 1.00 0.00 N ATOM 124 CA TRP A 8 2.623 2.627 -3.161 1.00 0.00 C ATOM 125 C TRP A 8 3.193 1.158 -3.280 1.00 0.00 C ATOM 126 O TRP A 8 3.910 0.603 -2.447 1.00 0.00 O ATOM 127 CB TRP A 8 3.251 3.913 -2.539 1.00 0.00 C ATOM 128 CG TRP A 8 3.735 4.079 -1.106 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.085 3.852 -0.759 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.246 4.945 -0.133 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.441 4.507 0.432 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.289 5.171 0.809 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.042 5.701 -0.047 1.00 0.00 C ATOM 134 CZ2 TRP A 8 4.110 6.099 1.855 1.00 0.00 C ATOM 135 CZ3 TRP A 8 1.884 6.599 1.006 1.00 0.00 C ATOM 136 CH2 TRP A 8 2.905 6.785 1.957 1.00 0.00 C ATOM 0 H TRP A 8 0.568 2.541 -2.549 1.00 0.00 H new ATOM 0 HA TRP A 8 3.458 2.703 -3.858 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.109 4.152 -3.167 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.514 4.702 -2.692 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.764 3.246 -1.341 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.343 4.495 0.909 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.264 5.580 -0.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.900 6.275 2.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.966 7.160 1.094 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.750 7.470 2.777 1.00 0.00 H new ATOM 147 N ALA A 9 2.863 0.619 -4.474 1.00 0.00 N ATOM 148 CA ALA A 9 3.450 -0.555 -5.143 1.00 0.00 C ATOM 149 C ALA A 9 4.789 -0.282 -5.928 1.00 0.00 C ATOM 150 O ALA A 9 4.896 -0.506 -7.138 1.00 0.00 O ATOM 151 CB ALA A 9 2.256 -0.888 -6.077 1.00 0.00 C ATOM 0 H ALA A 9 2.119 1.030 -5.038 1.00 0.00 H new ATOM 0 HA ALA A 9 3.782 -1.344 -4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.499 -1.762 -6.681 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.371 -1.097 -5.476 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.058 -0.039 -6.731 1.00 0.00 H new ATOM 157 N SER A 10 5.825 0.188 -5.216 1.00 0.00 N ATOM 158 CA SER A 10 7.225 0.209 -5.723 1.00 0.00 C ATOM 159 C SER A 10 8.196 -0.110 -4.515 1.00 0.00 C ATOM 160 O SER A 10 8.251 -1.217 -3.987 1.00 0.00 O ATOM 161 CB SER A 10 7.428 1.555 -6.512 1.00 0.00 C ATOM 162 OG SER A 10 8.690 1.577 -7.184 1.00 0.00 O ATOM 0 H SER A 10 5.727 0.566 -4.274 1.00 0.00 H new ATOM 0 HA SER A 10 7.464 -0.565 -6.452 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.625 1.678 -7.238 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.366 2.397 -5.822 1.00 0.00 H new ATOM 0 HG SER A 10 8.789 2.424 -7.667 1.00 0.00 H new ATOM 168 N LEU A 11 8.892 0.933 -4.070 1.00 0.00 N ATOM 169 CA LEU A 11 10.189 0.941 -3.357 1.00 0.00 C ATOM 170 C LEU A 11 11.154 -0.284 -3.064 1.00 0.00 C ATOM 171 O LEU A 11 11.962 -0.581 -3.946 1.00 0.00 O ATOM 172 CB LEU A 11 10.499 2.299 -2.617 1.00 0.00 C ATOM 173 CG LEU A 11 9.484 3.430 -2.241 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.453 3.850 -3.308 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.787 3.181 -0.899 1.00 0.00 C ATOM 0 H LEU A 11 8.542 1.881 -4.205 1.00 0.00 H new ATOM 0 HA LEU A 11 10.571 0.495 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.971 2.013 -1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.263 2.788 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 11 10.150 4.289 -2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.818 4.640 -2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.974 4.215 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.838 2.991 -3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.095 3.997 -0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.236 2.241 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.533 3.127 -0.106 1.00 0.00 H new ATOM 187 N TRP A 12 11.261 -0.875 -1.849 1.00 0.00 N ATOM 188 CA TRP A 12 12.365 -1.859 -1.544 1.00 0.00 C ATOM 189 C TRP A 12 11.804 -3.263 -1.099 1.00 0.00 C ATOM 190 O TRP A 12 11.207 -3.374 -0.028 1.00 0.00 O ATOM 191 CB TRP A 12 13.316 -1.232 -0.464 1.00 0.00 C ATOM 192 CG TRP A 12 14.825 -1.560 -0.538 1.00 0.00 C ATOM 193 CD1 TRP A 12 15.462 -2.583 0.201 1.00 0.00 C ATOM 194 CD2 TRP A 12 15.871 -0.796 -1.066 1.00 0.00 C ATOM 195 NE1 TRP A 12 16.870 -2.510 0.114 1.00 0.00 N ATOM 196 CE2 TRP A 12 17.098 -1.393 -0.667 1.00 0.00 C ATOM 197 CE3 TRP A 12 15.877 0.460 -1.733 1.00 0.00 C ATOM 198 CZ2 TRP A 12 18.329 -0.750 -0.936 1.00 0.00 C ATOM 199 CZ3 TRP A 12 17.109 1.074 -1.989 1.00 0.00 C ATOM 200 CH2 TRP A 12 18.312 0.477 -1.603 1.00 0.00 C ATOM 0 H TRP A 12 10.622 -0.704 -1.073 1.00 0.00 H new ATOM 0 HA TRP A 12 12.935 -2.049 -2.454 1.00 0.00 H new ATOM 0 HB2 TRP A 12 13.208 -0.149 -0.515 1.00 0.00 H new ATOM 0 HB3 TRP A 12 12.956 -1.543 0.517 1.00 0.00 H new ATOM 0 HD1 TRP A 12 14.932 -3.335 0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 12 17.559 -3.136 0.531 1.00 0.00 H new ATOM 0 HE3 TRP A 12 14.952 0.929 -2.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 19.263 -1.199 -0.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 17.130 2.028 -2.495 1.00 0.00 H new ATOM 0 HH2 TRP A 12 19.245 0.973 -1.824 1.00 0.00 H new ATOM 211 N ASN A 13 11.978 -4.426 -1.743 1.00 0.00 N ATOM 212 CA ASN A 13 12.511 -4.591 -3.131 1.00 0.00 C ATOM 213 C ASN A 13 11.709 -3.936 -4.304 1.00 0.00 C ATOM 214 O ASN A 13 10.495 -4.200 -4.451 1.00 0.00 O ATOM 215 CB ASN A 13 12.805 -6.102 -3.373 1.00 0.00 C ATOM 216 CG ASN A 13 11.609 -7.064 -3.507 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.265 -7.507 -4.594 1.00 0.00 O ATOM 218 ND2 ASN A 13 11.342 -7.829 -2.478 1.00 0.00 N ATOM 219 OXT ASN A 13 12.374 -3.368 -5.201 1.00 0.00 O ATOM 0 H ASN A 13 11.747 -5.319 -1.308 1.00 0.00 H new ATOM 0 HA ASN A 13 13.425 -3.998 -3.162 1.00 0.00 H new ATOM 0 HB2 ASN A 13 13.401 -6.184 -4.282 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.427 -6.456 -2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.877 -8.726 -2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.599 -7.527 -1.538 1.00 0.00 H new TER 226 ASN A 13