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 -7.321 -2.595 2.653 1.00 0.00 N ATOM 2 CA GLU A 1 -7.800 -1.933 1.420 1.00 0.00 C ATOM 3 C GLU A 1 -6.849 -2.307 0.248 1.00 0.00 C ATOM 4 O GLU A 1 -5.684 -1.893 0.217 1.00 0.00 O ATOM 5 CB GLU A 1 -7.931 -0.404 1.664 1.00 0.00 C ATOM 6 CG GLU A 1 -8.632 0.375 0.523 1.00 0.00 C ATOM 7 CD GLU A 1 -8.715 1.898 0.694 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.729 2.404 1.839 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.781 2.603 -0.337 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.950 -2.352 3.445 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.320 -3.626 2.516 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.355 -2.273 2.867 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.796 -2.279 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.485 -0.243 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.935 0.013 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.108 0.163 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.645 -0.013 0.415 1.00 0.00 H new ATOM 17 N LEU A 2 -7.377 -3.051 -0.743 1.00 0.00 N ATOM 18 CA LEU A 2 -6.661 -3.327 -2.028 1.00 0.00 C ATOM 19 C LEU A 2 -6.413 -2.072 -2.936 1.00 0.00 C ATOM 20 O LEU A 2 -5.352 -1.963 -3.553 1.00 0.00 O ATOM 21 CB LEU A 2 -7.432 -4.439 -2.801 1.00 0.00 C ATOM 22 CG LEU A 2 -6.630 -5.165 -3.922 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.638 -6.196 -3.347 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.572 -5.842 -4.934 1.00 0.00 C ATOM 0 H LEU A 2 -8.301 -3.479 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.658 -3.660 -1.762 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.773 -5.185 -2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.322 -3.995 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.054 -4.399 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.100 -6.678 -4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.927 -5.691 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.184 -6.948 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.982 -6.340 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.191 -6.577 -4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.211 -5.089 -5.397 1.00 0.00 H new ATOM 36 N LEU A 3 -7.379 -1.137 -3.000 1.00 0.00 N ATOM 37 CA LEU A 3 -7.248 0.170 -3.709 1.00 0.00 C ATOM 38 C LEU A 3 -6.092 1.103 -3.198 1.00 0.00 C ATOM 39 O LEU A 3 -5.400 1.717 -4.015 1.00 0.00 O ATOM 40 CB LEU A 3 -8.629 0.895 -3.655 1.00 0.00 C ATOM 41 CG LEU A 3 -9.876 0.137 -4.211 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.183 0.841 -3.801 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.823 -0.065 -5.738 1.00 0.00 C ATOM 0 H LEU A 3 -8.290 -1.261 -2.557 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.957 -0.055 -4.735 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.831 1.153 -2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.536 1.832 -4.203 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.857 -0.855 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.034 0.291 -4.202 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.253 0.875 -2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.189 1.857 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.716 -0.597 -6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.777 0.906 -6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.938 -0.646 -5.998 1.00 0.00 H new ATOM 55 N GLU A 4 -5.859 1.169 -1.869 1.00 0.00 N ATOM 56 CA GLU A 4 -4.636 1.769 -1.261 1.00 0.00 C ATOM 57 C GLU A 4 -3.282 1.070 -1.635 1.00 0.00 C ATOM 58 O GLU A 4 -2.301 1.775 -1.879 1.00 0.00 O ATOM 59 CB GLU A 4 -4.876 1.821 0.274 1.00 0.00 C ATOM 60 CG GLU A 4 -3.824 2.597 1.102 1.00 0.00 C ATOM 61 CD GLU A 4 -4.060 2.645 2.618 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.068 2.105 3.128 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.209 3.239 3.316 1.00 0.00 O ATOM 0 H GLU A 4 -6.515 0.807 -1.177 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.500 2.766 -1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.853 2.270 0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.921 0.799 0.649 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.847 2.150 0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.780 3.620 0.729 1.00 0.00 H new ATOM 70 N LEU A 5 -3.225 -0.280 -1.699 1.00 0.00 N ATOM 71 CA LEU A 5 -2.042 -1.033 -2.222 1.00 0.00 C ATOM 72 C LEU A 5 -1.594 -0.681 -3.683 1.00 0.00 C ATOM 73 O LEU A 5 -0.389 -0.594 -3.937 1.00 0.00 O ATOM 74 CB LEU A 5 -2.324 -2.557 -2.052 1.00 0.00 C ATOM 75 CG LEU A 5 -1.141 -3.537 -2.295 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.005 -3.371 -1.267 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.647 -4.992 -2.311 1.00 0.00 C ATOM 0 H LEU A 5 -3.989 -0.883 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.183 -0.720 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.693 -2.720 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.131 -2.828 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.719 -3.289 -3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.792 -4.081 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.388 -2.356 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.391 -3.558 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.808 -5.667 -2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.112 -5.226 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.379 -5.114 -3.109 1.00 0.00 H new ATOM 89 N ASP A 6 -2.544 -0.453 -4.614 1.00 0.00 N ATOM 90 CA ASP A 6 -2.261 0.071 -5.985 1.00 0.00 C ATOM 91 C ASP A 6 -1.530 1.459 -6.057 1.00 0.00 C ATOM 92 O ASP A 6 -0.696 1.660 -6.944 1.00 0.00 O ATOM 93 CB ASP A 6 -3.581 0.130 -6.806 1.00 0.00 C ATOM 94 CG ASP A 6 -4.330 -1.198 -7.009 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.756 -2.134 -7.611 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.496 -1.308 -6.570 1.00 0.00 O ATOM 0 H ASP A 6 -3.535 -0.625 -4.444 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.551 -0.638 -6.411 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.257 0.829 -6.314 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.353 0.545 -7.788 1.00 0.00 H new ATOM 101 N LYS A 7 -1.813 2.390 -5.123 1.00 0.00 N ATOM 102 CA LYS A 7 -1.050 3.664 -4.952 1.00 0.00 C ATOM 103 C LYS A 7 0.456 3.493 -4.556 1.00 0.00 C ATOM 104 O LYS A 7 1.296 4.236 -5.071 1.00 0.00 O ATOM 105 CB LYS A 7 -1.766 4.571 -3.914 1.00 0.00 C ATOM 106 CG LYS A 7 -3.209 4.998 -4.269 1.00 0.00 C ATOM 107 CD LYS A 7 -3.913 5.722 -3.107 1.00 0.00 C ATOM 108 CE LYS A 7 -5.369 6.084 -3.444 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.055 6.655 -2.270 1.00 0.00 N ATOM 0 H LYS A 7 -2.580 2.288 -4.458 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.038 4.126 -5.939 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.788 4.048 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.167 5.470 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.187 5.653 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.787 4.117 -4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.894 5.087 -2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.363 6.630 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.389 6.800 -4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.900 5.195 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.036 6.891 -2.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.054 5.961 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.559 7.516 -1.963 1.00 0.00 H new ATOM 123 N TRP A 8 0.802 2.520 -3.683 1.00 0.00 N ATOM 124 CA TRP A 8 2.213 2.110 -3.432 1.00 0.00 C ATOM 125 C TRP A 8 2.985 1.533 -4.671 1.00 0.00 C ATOM 126 O TRP A 8 4.175 1.824 -4.816 1.00 0.00 O ATOM 127 CB TRP A 8 2.228 1.144 -2.214 1.00 0.00 C ATOM 128 CG TRP A 8 3.623 0.879 -1.627 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.444 1.838 -0.994 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.369 -0.287 -1.657 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.692 1.300 -0.631 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.624 -0.018 -1.052 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.084 -1.577 -2.179 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.602 -1.037 -0.965 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.064 -2.565 -2.075 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.304 -2.300 -1.478 1.00 0.00 C ATOM 0 H TRP A 8 0.120 1.997 -3.133 1.00 0.00 H new ATOM 0 HA TRP A 8 2.778 3.016 -3.211 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.591 1.556 -1.432 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.788 0.193 -2.515 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.149 2.861 -0.811 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.468 1.771 -0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.133 -1.788 -2.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.562 -0.841 -0.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.863 -3.553 -2.462 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.041 -3.087 -1.414 1.00 0.00 H new ATOM 147 N ALA A 9 2.324 0.765 -5.565 1.00 0.00 N ATOM 148 CA ALA A 9 2.890 0.387 -6.891 1.00 0.00 C ATOM 149 C ALA A 9 3.269 1.553 -7.865 1.00 0.00 C ATOM 150 O ALA A 9 4.240 1.406 -8.611 1.00 0.00 O ATOM 151 CB ALA A 9 1.912 -0.592 -7.568 1.00 0.00 C ATOM 0 H ALA A 9 1.391 0.390 -5.396 1.00 0.00 H new ATOM 0 HA ALA A 9 3.857 -0.067 -6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.305 -0.884 -8.542 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.794 -1.478 -6.944 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.944 -0.108 -7.698 1.00 0.00 H new ATOM 157 N SER A 10 2.559 2.704 -7.840 1.00 0.00 N ATOM 158 CA SER A 10 2.980 3.948 -8.553 1.00 0.00 C ATOM 159 C SER A 10 4.350 4.566 -8.112 1.00 0.00 C ATOM 160 O SER A 10 5.100 5.015 -8.982 1.00 0.00 O ATOM 161 CB SER A 10 1.838 4.984 -8.444 1.00 0.00 C ATOM 162 OG SER A 10 2.076 6.097 -9.298 1.00 0.00 O ATOM 0 H SER A 10 1.681 2.804 -7.330 1.00 0.00 H new ATOM 0 HA SER A 10 3.162 3.658 -9.588 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.890 4.515 -8.708 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.749 5.325 -7.413 1.00 0.00 H new ATOM 0 HG SER A 10 1.340 6.738 -9.213 1.00 0.00 H new ATOM 168 N LEU A 11 4.686 4.568 -6.800 1.00 0.00 N ATOM 169 CA LEU A 11 6.040 4.949 -6.290 1.00 0.00 C ATOM 170 C LEU A 11 7.251 4.150 -6.880 1.00 0.00 C ATOM 171 O LEU A 11 8.290 4.756 -7.152 1.00 0.00 O ATOM 172 CB LEU A 11 6.013 4.866 -4.733 1.00 0.00 C ATOM 173 CG LEU A 11 7.255 5.409 -3.969 1.00 0.00 C ATOM 174 CD1 LEU A 11 7.419 6.937 -4.107 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.201 5.002 -2.484 1.00 0.00 C ATOM 0 H LEU A 11 4.033 4.307 -6.061 1.00 0.00 H new ATOM 0 HA LEU A 11 6.225 5.965 -6.639 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.136 5.409 -4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.874 3.822 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 11 8.131 4.954 -4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.301 7.260 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.535 7.197 -5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.537 7.435 -3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.078 5.392 -1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.300 5.411 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.186 3.915 -2.405 1.00 0.00 H new ATOM 187 N TRP A 12 7.112 2.823 -7.084 1.00 0.00 N ATOM 188 CA TRP A 12 8.111 1.989 -7.812 1.00 0.00 C ATOM 189 C TRP A 12 8.541 2.482 -9.238 1.00 0.00 C ATOM 190 O TRP A 12 9.721 2.369 -9.583 1.00 0.00 O ATOM 191 CB TRP A 12 7.549 0.535 -7.824 1.00 0.00 C ATOM 192 CG TRP A 12 8.500 -0.543 -8.358 1.00 0.00 C ATOM 193 CD1 TRP A 12 8.341 -1.254 -9.567 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.716 -0.954 -7.842 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.435 -2.101 -9.822 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.281 -1.889 -8.745 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.428 -0.552 -6.683 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.572 -2.417 -8.500 1.00 0.00 C ATOM 199 CZ3 TRP A 12 11.694 -1.088 -6.461 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.260 -2.006 -7.357 1.00 0.00 C ATOM 0 H TRP A 12 6.307 2.293 -6.751 1.00 0.00 H new ATOM 0 HA TRP A 12 9.057 2.063 -7.276 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.262 0.268 -6.807 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.640 0.522 -8.426 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.484 -1.159 -10.217 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.573 -2.726 -10.616 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.998 0.154 -5.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.016 -3.124 -9.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.249 -0.791 -5.584 1.00 0.00 H new ATOM 0 HH2 TRP A 12 13.245 -2.402 -7.159 1.00 0.00 H new ATOM 211 N ASN A 13 7.593 2.998 -10.042 1.00 0.00 N ATOM 212 CA ASN A 13 7.852 3.536 -11.404 1.00 0.00 C ATOM 213 C ASN A 13 7.659 5.079 -11.481 1.00 0.00 C ATOM 214 O ASN A 13 7.578 5.606 -12.614 1.00 0.00 O ATOM 215 CB ASN A 13 6.995 2.730 -12.427 1.00 0.00 C ATOM 216 CG ASN A 13 5.457 2.749 -12.249 1.00 0.00 C ATOM 217 OD1 ASN A 13 4.795 3.764 -12.462 1.00 0.00 O ATOM 218 ND2 ASN A 13 4.883 1.681 -11.721 1.00 0.00 N ATOM 219 OXT ASN A 13 7.838 5.783 -10.458 1.00 0.00 O ATOM 0 H ASN A 13 6.612 3.057 -9.767 1.00 0.00 H new ATOM 0 HA ASN A 13 8.901 3.397 -11.664 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.222 3.106 -13.425 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.324 1.691 -12.395 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.890 1.698 -11.490 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.434 0.841 -11.545 1.00 0.00 H new TER 226 ASN A 13