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= 0.0564 X(o=0.056,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.637 -0.195 -8.562 1.00 0.00 N ATOM 2 CA GLU A 1 -14.205 -0.239 -8.947 1.00 0.00 C ATOM 3 C GLU A 1 -13.785 -1.693 -9.303 1.00 0.00 C ATOM 4 O GLU A 1 -13.533 -1.966 -10.479 1.00 0.00 O ATOM 5 CB GLU A 1 -13.285 0.440 -7.892 1.00 0.00 C ATOM 6 CG GLU A 1 -13.479 1.964 -7.726 1.00 0.00 C ATOM 7 CD GLU A 1 -12.519 2.577 -6.701 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.768 2.442 -5.483 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.516 3.204 -7.109 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.903 0.782 -8.327 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.220 -0.532 -9.355 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.793 -0.805 -7.734 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.073 0.358 -9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.453 -0.038 -6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.247 0.251 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -13.333 2.451 -8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.506 2.164 -7.420 1.00 0.00 H new ATOM 17 N LEU A 2 -13.697 -2.608 -8.306 1.00 0.00 N ATOM 18 CA LEU A 2 -13.256 -4.023 -8.484 1.00 0.00 C ATOM 19 C LEU A 2 -11.718 -4.105 -8.725 1.00 0.00 C ATOM 20 O LEU A 2 -10.963 -4.186 -7.749 1.00 0.00 O ATOM 21 CB LEU A 2 -14.138 -4.921 -9.415 1.00 0.00 C ATOM 22 CG LEU A 2 -15.548 -5.336 -8.901 1.00 0.00 C ATOM 23 CD1 LEU A 2 -16.585 -4.194 -8.927 1.00 0.00 C ATOM 24 CD2 LEU A 2 -16.088 -6.531 -9.715 1.00 0.00 C ATOM 0 H LEU A 2 -13.933 -2.385 -7.339 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.450 -4.511 -7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.268 -4.396 -10.361 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.579 -5.832 -9.630 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.409 -5.614 -7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.541 -4.562 -8.554 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.240 -3.375 -8.296 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.707 -3.837 -9.950 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.074 -6.809 -9.343 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.162 -6.252 -10.766 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.410 -7.378 -9.612 1.00 0.00 H new ATOM 36 N LEU A 3 -11.251 -4.050 -9.993 1.00 0.00 N ATOM 37 CA LEU A 3 -9.801 -4.045 -10.328 1.00 0.00 C ATOM 38 C LEU A 3 -9.245 -2.607 -10.116 1.00 0.00 C ATOM 39 O LEU A 3 -9.658 -1.666 -10.804 1.00 0.00 O ATOM 40 CB LEU A 3 -9.497 -4.512 -11.787 1.00 0.00 C ATOM 41 CG LEU A 3 -10.025 -5.871 -12.331 1.00 0.00 C ATOM 42 CD1 LEU A 3 -9.759 -7.073 -11.403 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.501 -5.817 -12.775 1.00 0.00 C ATOM 0 H LEU A 3 -11.860 -4.008 -10.810 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.314 -4.762 -9.667 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.874 -3.736 -12.453 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.413 -4.527 -11.896 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.425 -6.044 -13.225 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.159 -7.979 -11.858 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.685 -7.186 -11.253 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.244 -6.905 -10.442 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.806 -6.796 -13.144 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.126 -5.538 -11.927 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.615 -5.079 -13.569 1.00 0.00 H new ATOM 55 N GLU A 4 -8.347 -2.449 -9.128 1.00 0.00 N ATOM 56 CA GLU A 4 -7.843 -1.115 -8.704 1.00 0.00 C ATOM 57 C GLU A 4 -6.479 -1.221 -7.969 1.00 0.00 C ATOM 58 O GLU A 4 -5.533 -0.545 -8.385 1.00 0.00 O ATOM 59 CB GLU A 4 -8.918 -0.332 -7.878 1.00 0.00 C ATOM 60 CG GLU A 4 -8.562 1.110 -7.441 1.00 0.00 C ATOM 61 CD GLU A 4 -8.343 2.095 -8.593 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.339 2.571 -9.184 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.172 2.394 -8.916 1.00 0.00 O ATOM 0 H GLU A 4 -7.949 -3.227 -8.602 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.658 -0.530 -9.605 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.833 -0.290 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.143 -0.911 -6.982 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.361 1.489 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.658 1.077 -6.833 1.00 0.00 H new ATOM 70 N LEU A 5 -6.392 -1.964 -6.841 1.00 0.00 N ATOM 71 CA LEU A 5 -5.409 -1.655 -5.773 1.00 0.00 C ATOM 72 C LEU A 5 -3.937 -1.998 -6.147 1.00 0.00 C ATOM 73 O LEU A 5 -3.563 -3.161 -6.315 1.00 0.00 O ATOM 74 CB LEU A 5 -5.819 -2.331 -4.429 1.00 0.00 C ATOM 75 CG LEU A 5 -5.248 -1.635 -3.158 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.020 -0.346 -2.801 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.199 -2.580 -1.944 1.00 0.00 C ATOM 0 H LEU A 5 -6.983 -2.773 -6.647 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.434 -0.572 -5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.907 -2.347 -4.362 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.485 -3.368 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.224 -1.358 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.585 0.103 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.955 0.359 -3.630 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.066 -0.589 -2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.793 -2.047 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.206 -2.928 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.563 -3.435 -2.174 1.00 0.00 H new ATOM 89 N ASP A 6 -3.118 -0.937 -6.205 1.00 0.00 N ATOM 90 CA ASP A 6 -1.640 -1.033 -6.087 1.00 0.00 C ATOM 91 C ASP A 6 -1.302 -0.250 -4.770 1.00 0.00 C ATOM 92 O ASP A 6 -1.832 -0.536 -3.690 1.00 0.00 O ATOM 93 CB ASP A 6 -0.985 -0.500 -7.405 1.00 0.00 C ATOM 94 CG ASP A 6 -1.150 -1.362 -8.660 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.144 -1.176 -9.396 1.00 0.00 O ATOM 96 OD2 ASP A 6 -0.276 -2.218 -8.922 1.00 0.00 O ATOM 0 H ASP A 6 -3.454 0.017 -6.335 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.237 -2.042 -5.995 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.399 0.486 -7.614 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.081 -0.366 -7.223 1.00 0.00 H new ATOM 101 N LYS A 7 -0.473 0.795 -4.849 1.00 0.00 N ATOM 102 CA LYS A 7 -0.901 2.192 -4.577 1.00 0.00 C ATOM 103 C LYS A 7 -0.165 2.821 -3.372 1.00 0.00 C ATOM 104 O LYS A 7 0.239 2.165 -2.408 1.00 0.00 O ATOM 105 CB LYS A 7 -2.415 2.603 -4.735 1.00 0.00 C ATOM 106 CG LYS A 7 -2.716 3.453 -6.002 1.00 0.00 C ATOM 107 CD LYS A 7 -3.137 4.921 -5.745 1.00 0.00 C ATOM 108 CE LYS A 7 -2.824 5.899 -6.899 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.457 5.545 -8.185 1.00 0.00 N ATOM 0 H LYS A 7 0.512 0.709 -5.101 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.544 2.688 -5.480 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.024 1.699 -4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.721 3.165 -3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.828 3.455 -6.634 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.508 2.961 -6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.209 4.947 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.637 5.274 -4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.149 6.899 -6.611 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.744 5.943 -7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.198 6.249 -8.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.129 4.605 -8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.491 5.531 -8.071 1.00 0.00 H new ATOM 123 N TRP A 8 0.075 4.135 -3.493 1.00 0.00 N ATOM 124 CA TRP A 8 1.443 4.686 -3.704 1.00 0.00 C ATOM 125 C TRP A 8 2.638 3.979 -2.978 1.00 0.00 C ATOM 126 O TRP A 8 2.714 4.011 -1.746 1.00 0.00 O ATOM 127 CB TRP A 8 1.366 6.232 -3.522 1.00 0.00 C ATOM 128 CG TRP A 8 1.463 6.810 -2.099 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.610 7.464 -1.601 1.00 0.00 C ATOM 130 CD2 TRP A 8 0.550 6.814 -1.051 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.444 7.876 -0.270 1.00 0.00 N ATOM 132 CE2 TRP A 8 1.164 7.461 0.055 1.00 0.00 C ATOM 133 CE3 TRP A 8 -0.771 6.303 -0.935 1.00 0.00 C ATOM 134 CZ2 TRP A 8 0.463 7.603 1.275 1.00 0.00 C ATOM 135 CZ3 TRP A 8 -1.439 6.451 0.284 1.00 0.00 C ATOM 136 CH2 TRP A 8 -0.832 7.093 1.370 1.00 0.00 C ATOM 0 H TRP A 8 -0.655 4.846 -3.450 1.00 0.00 H new ATOM 0 HA TRP A 8 1.733 4.444 -4.726 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.166 6.676 -4.115 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.424 6.570 -3.953 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.509 7.628 -2.176 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.113 8.368 0.322 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.248 5.811 -1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.922 8.098 2.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.441 6.063 0.390 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.376 7.195 2.297 1.00 0.00 H new ATOM 147 N ALA A 9 3.508 3.287 -3.748 1.00 0.00 N ATOM 148 CA ALA A 9 4.522 2.353 -3.175 1.00 0.00 C ATOM 149 C ALA A 9 5.930 2.354 -3.857 1.00 0.00 C ATOM 150 O ALA A 9 6.557 1.293 -3.967 1.00 0.00 O ATOM 151 CB ALA A 9 3.885 0.940 -3.171 1.00 0.00 C ATOM 0 H ALA A 9 3.534 3.353 -4.766 1.00 0.00 H new ATOM 0 HA ALA A 9 4.756 2.704 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.594 0.222 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.982 0.950 -2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.630 0.653 -4.191 1.00 0.00 H new ATOM 157 N SER A 10 6.488 3.531 -4.223 1.00 0.00 N ATOM 158 CA SER A 10 7.920 3.657 -4.624 1.00 0.00 C ATOM 159 C SER A 10 8.735 4.164 -3.389 1.00 0.00 C ATOM 160 O SER A 10 8.761 3.459 -2.375 1.00 0.00 O ATOM 161 CB SER A 10 7.993 4.403 -5.984 1.00 0.00 C ATOM 162 OG SER A 10 9.338 4.607 -6.398 1.00 0.00 O ATOM 0 H SER A 10 5.973 4.411 -4.251 1.00 0.00 H new ATOM 0 HA SER A 10 8.428 2.722 -4.861 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.461 3.829 -6.743 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.488 5.365 -5.899 1.00 0.00 H new ATOM 0 HG SER A 10 9.348 5.077 -7.258 1.00 0.00 H new ATOM 168 N LEU A 11 9.408 5.332 -3.454 1.00 0.00 N ATOM 169 CA LEU A 11 10.294 5.864 -2.376 1.00 0.00 C ATOM 170 C LEU A 11 11.600 5.032 -2.137 1.00 0.00 C ATOM 171 O LEU A 11 12.646 5.385 -2.686 1.00 0.00 O ATOM 172 CB LEU A 11 9.625 6.311 -1.029 1.00 0.00 C ATOM 173 CG LEU A 11 8.382 7.241 -0.982 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.520 8.529 -1.816 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.060 6.506 -1.273 1.00 0.00 C ATOM 0 H LEU A 11 9.356 5.948 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 11 10.587 6.811 -2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.352 5.399 -0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.402 6.800 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 11 8.339 7.569 0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.608 9.120 -1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.366 9.111 -1.450 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.683 8.269 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.232 7.213 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.101 6.064 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.910 5.720 -0.533 1.00 0.00 H new ATOM 187 N TRP A 12 11.553 3.978 -1.290 1.00 0.00 N ATOM 188 CA TRP A 12 12.511 3.779 -0.157 1.00 0.00 C ATOM 189 C TRP A 12 14.020 4.141 -0.384 1.00 0.00 C ATOM 190 O TRP A 12 14.325 5.339 -0.344 1.00 0.00 O ATOM 191 CB TRP A 12 12.153 2.423 0.535 1.00 0.00 C ATOM 192 CG TRP A 12 12.939 1.933 1.772 1.00 0.00 C ATOM 193 CD1 TRP A 12 13.132 0.561 2.056 1.00 0.00 C ATOM 194 CD2 TRP A 12 13.602 2.609 2.795 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.915 0.360 3.207 1.00 0.00 N ATOM 196 CE2 TRP A 12 14.204 1.641 3.642 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.769 3.995 3.071 1.00 0.00 C ATOM 198 CZ2 TRP A 12 14.993 2.046 4.746 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.548 4.368 4.167 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.153 3.413 4.987 1.00 0.00 C ATOM 0 H TRP A 12 10.855 3.238 -1.365 1.00 0.00 H new ATOM 0 HA TRP A 12 12.363 4.577 0.571 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.104 2.479 0.824 1.00 0.00 H new ATOM 0 HB3 TRP A 12 12.234 1.645 -0.224 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.725 -0.241 1.458 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.203 -0.525 3.624 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.303 4.742 2.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 15.461 1.314 5.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.686 5.417 4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 12 15.756 3.737 5.823 1.00 0.00 H new ATOM 211 N ASN A 13 14.948 3.178 -0.556 1.00 0.00 N ATOM 212 CA ASN A 13 16.410 3.463 -0.468 1.00 0.00 C ATOM 213 C ASN A 13 17.057 3.514 -1.871 1.00 0.00 C ATOM 214 O ASN A 13 17.067 2.488 -2.592 1.00 0.00 O ATOM 215 CB ASN A 13 17.128 2.546 0.563 1.00 0.00 C ATOM 216 CG ASN A 13 17.315 1.051 0.219 1.00 0.00 C ATOM 217 OD1 ASN A 13 18.314 0.660 -0.381 1.00 0.00 O ATOM 218 ND2 ASN A 13 16.444 0.182 0.703 1.00 0.00 N ATOM 219 OXT ASN A 13 17.560 4.592 -2.257 1.00 0.00 O ATOM 0 H ASN A 13 14.723 2.203 -0.755 1.00 0.00 H new ATOM 0 HA ASN A 13 16.544 4.465 -0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 13 18.115 2.968 0.751 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.573 2.603 1.500 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.599 -0.818 0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.617 0.512 1.200 1.00 0.00 H new TER 226 ASN A 13