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 -11.011 -4.897 -2.002 1.00 0.00 N ATOM 2 CA GLU A 1 -10.602 -3.475 -2.020 1.00 0.00 C ATOM 3 C GLU A 1 -9.163 -3.342 -1.429 1.00 0.00 C ATOM 4 O GLU A 1 -8.971 -3.683 -0.259 1.00 0.00 O ATOM 5 CB GLU A 1 -11.658 -2.626 -1.257 1.00 0.00 C ATOM 6 CG GLU A 1 -11.443 -1.096 -1.322 1.00 0.00 C ATOM 7 CD GLU A 1 -12.459 -0.307 -0.496 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.221 -0.097 0.714 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.498 0.112 -1.052 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.969 -4.988 -2.395 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.347 -5.456 -2.575 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.004 -5.248 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.563 -3.093 -3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.645 -2.856 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.661 -2.933 -0.211 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.438 -0.862 -0.970 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.500 -0.772 -2.361 1.00 0.00 H new ATOM 17 N LEU A 2 -8.085 -2.845 -2.075 1.00 0.00 N ATOM 18 CA LEU A 2 -7.996 -2.409 -3.501 1.00 0.00 C ATOM 19 C LEU A 2 -8.894 -1.170 -3.860 1.00 0.00 C ATOM 20 O LEU A 2 -9.964 -1.341 -4.444 1.00 0.00 O ATOM 21 CB LEU A 2 -8.061 -3.604 -4.510 1.00 0.00 C ATOM 22 CG LEU A 2 -7.067 -3.555 -5.708 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.117 -4.866 -6.519 1.00 0.00 C ATOM 24 CD2 LEU A 2 -7.266 -2.349 -6.648 1.00 0.00 C ATOM 0 H LEU A 2 -7.195 -2.727 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.989 -2.009 -3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.885 -4.527 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.074 -3.659 -4.909 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.082 -3.433 -5.257 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.414 -4.807 -7.350 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.848 -5.703 -5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.125 -5.016 -6.906 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.534 -2.391 -7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.271 -2.378 -7.069 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.134 -1.424 -6.086 1.00 0.00 H new ATOM 36 N LEU A 3 -8.609 0.110 -3.557 1.00 0.00 N ATOM 37 CA LEU A 3 -7.255 0.642 -3.265 1.00 0.00 C ATOM 38 C LEU A 3 -6.714 0.358 -1.832 1.00 0.00 C ATOM 39 O LEU A 3 -7.303 0.724 -0.810 1.00 0.00 O ATOM 40 CB LEU A 3 -7.168 2.152 -3.644 1.00 0.00 C ATOM 41 CG LEU A 3 -7.928 3.239 -2.821 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.550 4.642 -3.336 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.465 3.091 -2.827 1.00 0.00 C ATOM 0 H LEU A 3 -9.332 0.828 -3.506 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.578 0.074 -3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.112 2.423 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.506 2.241 -4.676 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.613 3.098 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.083 5.397 -2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.476 4.793 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.823 4.729 -4.388 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.910 3.888 -2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.833 3.156 -3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.739 2.125 -2.403 1.00 0.00 H new ATOM 55 N GLU A 4 -5.549 -0.298 -1.829 1.00 0.00 N ATOM 56 CA GLU A 4 -4.683 -0.544 -0.648 1.00 0.00 C ATOM 57 C GLU A 4 -3.294 -0.888 -1.272 1.00 0.00 C ATOM 58 O GLU A 4 -2.392 -0.047 -1.247 1.00 0.00 O ATOM 59 CB GLU A 4 -5.255 -1.592 0.354 1.00 0.00 C ATOM 60 CG GLU A 4 -4.508 -1.699 1.703 1.00 0.00 C ATOM 61 CD GLU A 4 -4.621 -0.453 2.592 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.624 -0.322 3.328 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.709 0.404 2.551 1.00 0.00 O ATOM 0 H GLU A 4 -5.157 -0.694 -2.683 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.611 0.322 0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.298 -1.346 0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.245 -2.571 -0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.895 -2.558 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.454 -1.895 1.506 1.00 0.00 H new ATOM 70 N LEU A 5 -3.170 -2.052 -1.957 1.00 0.00 N ATOM 71 CA LEU A 5 -2.400 -2.135 -3.230 1.00 0.00 C ATOM 72 C LEU A 5 -3.209 -1.472 -4.393 1.00 0.00 C ATOM 73 O LEU A 5 -4.424 -1.651 -4.511 1.00 0.00 O ATOM 74 CB LEU A 5 -2.092 -3.599 -3.655 1.00 0.00 C ATOM 75 CG LEU A 5 -1.022 -4.376 -2.841 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.593 -5.005 -1.554 1.00 0.00 C ATOM 77 CD2 LEU A 5 -0.378 -5.471 -3.717 1.00 0.00 C ATOM 0 H LEU A 5 -3.585 -2.935 -1.658 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.459 -1.615 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.023 -4.164 -3.611 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.776 -3.586 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.267 -3.650 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.801 -5.535 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.995 -4.220 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.388 -5.705 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.371 -6.009 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.146 -6.168 -4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.097 -5.011 -4.583 1.00 0.00 H new ATOM 89 N ASP A 6 -2.469 -0.733 -5.232 1.00 0.00 N ATOM 90 CA ASP A 6 -2.955 0.153 -6.336 1.00 0.00 C ATOM 91 C ASP A 6 -1.786 1.195 -6.389 1.00 0.00 C ATOM 92 O ASP A 6 -0.793 1.023 -7.101 1.00 0.00 O ATOM 93 CB ASP A 6 -4.409 0.749 -6.238 1.00 0.00 C ATOM 94 CG ASP A 6 -4.897 1.524 -7.468 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.596 2.733 -7.585 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.600 0.928 -8.314 1.00 0.00 O ATOM 0 H ASP A 6 -1.451 -0.727 -5.166 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.133 -0.393 -7.262 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.104 -0.069 -6.048 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.452 1.412 -5.374 1.00 0.00 H new ATOM 101 N LYS A 7 -1.899 2.206 -5.515 1.00 0.00 N ATOM 102 CA LYS A 7 -0.794 2.978 -4.896 1.00 0.00 C ATOM 103 C LYS A 7 0.403 2.219 -4.208 1.00 0.00 C ATOM 104 O LYS A 7 0.362 1.025 -3.894 1.00 0.00 O ATOM 105 CB LYS A 7 -1.524 3.877 -3.841 1.00 0.00 C ATOM 106 CG LYS A 7 -2.367 3.131 -2.767 1.00 0.00 C ATOM 107 CD LYS A 7 -2.919 4.035 -1.659 1.00 0.00 C ATOM 108 CE LYS A 7 -3.809 3.248 -0.683 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.409 4.141 0.318 1.00 0.00 N ATOM 0 H LYS A 7 -2.813 2.531 -5.199 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.266 3.479 -5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.775 4.481 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.180 4.566 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.200 2.630 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.751 2.355 -2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.092 4.490 -1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.494 4.848 -2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.596 2.734 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.217 2.481 -0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.005 3.586 0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.656 4.612 0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.991 4.858 -0.161 1.00 0.00 H new ATOM 123 N TRP A 8 1.440 3.032 -3.942 1.00 0.00 N ATOM 124 CA TRP A 8 2.651 2.713 -3.137 1.00 0.00 C ATOM 125 C TRP A 8 3.776 1.825 -3.755 1.00 0.00 C ATOM 126 O TRP A 8 4.482 1.097 -3.055 1.00 0.00 O ATOM 127 CB TRP A 8 2.507 2.779 -1.586 1.00 0.00 C ATOM 128 CG TRP A 8 1.826 1.694 -0.727 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.450 1.721 -0.403 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.417 0.959 0.302 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.160 1.012 0.777 1.00 0.00 N ATOM 132 CE2 TRP A 8 1.398 0.584 1.220 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.785 0.780 0.648 1.00 0.00 C ATOM 134 CZ2 TRP A 8 1.742 0.076 2.500 1.00 0.00 C ATOM 135 CZ3 TRP A 8 4.094 0.240 1.898 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.093 -0.094 2.812 1.00 0.00 C ATOM 0 H TRP A 8 1.465 3.987 -4.300 1.00 0.00 H new ATOM 0 HA TRP A 8 3.200 3.639 -3.309 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.518 2.886 -1.193 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.981 3.709 -1.370 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.296 2.230 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.751 0.851 1.206 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.569 1.056 -0.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.975 -0.174 3.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.128 0.077 2.163 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.368 -0.491 3.778 1.00 0.00 H new ATOM 147 N ALA A 9 4.065 2.068 -5.049 1.00 0.00 N ATOM 148 CA ALA A 9 5.443 2.403 -5.496 1.00 0.00 C ATOM 149 C ALA A 9 5.383 3.855 -6.060 1.00 0.00 C ATOM 150 O ALA A 9 5.158 4.052 -7.261 1.00 0.00 O ATOM 151 CB ALA A 9 5.903 1.367 -6.542 1.00 0.00 C ATOM 0 H ALA A 9 3.375 2.041 -5.800 1.00 0.00 H new ATOM 0 HA ALA A 9 6.173 2.365 -4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.913 1.608 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.895 0.372 -6.097 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.226 1.388 -7.396 1.00 0.00 H new ATOM 157 N SER A 10 5.509 4.874 -5.179 1.00 0.00 N ATOM 158 CA SER A 10 5.147 6.281 -5.522 1.00 0.00 C ATOM 159 C SER A 10 6.127 7.252 -4.794 1.00 0.00 C ATOM 160 O SER A 10 6.167 7.313 -3.560 1.00 0.00 O ATOM 161 CB SER A 10 3.645 6.534 -5.202 1.00 0.00 C ATOM 162 OG SER A 10 3.086 7.479 -6.107 1.00 0.00 O ATOM 0 H SER A 10 5.857 4.756 -4.227 1.00 0.00 H new ATOM 0 HA SER A 10 5.259 6.467 -6.590 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.093 5.596 -5.262 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.543 6.899 -4.180 1.00 0.00 H new ATOM 0 HG SER A 10 2.141 7.622 -5.889 1.00 0.00 H new ATOM 168 N LEU A 11 6.955 7.965 -5.590 1.00 0.00 N ATOM 169 CA LEU A 11 8.192 8.670 -5.133 1.00 0.00 C ATOM 170 C LEU A 11 9.337 7.666 -4.788 1.00 0.00 C ATOM 171 O LEU A 11 10.135 7.393 -5.691 1.00 0.00 O ATOM 172 CB LEU A 11 7.949 9.984 -4.317 1.00 0.00 C ATOM 173 CG LEU A 11 9.105 10.795 -3.635 1.00 0.00 C ATOM 174 CD1 LEU A 11 9.041 10.681 -2.099 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.550 10.568 -4.130 1.00 0.00 C ATOM 0 H LEU A 11 6.786 8.074 -6.590 1.00 0.00 H new ATOM 0 HA LEU A 11 8.666 9.194 -5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.442 10.676 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.242 9.731 -3.527 1.00 0.00 H new ATOM 0 HG LEU A 11 8.889 11.811 -3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.856 11.254 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.088 11.073 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.134 9.635 -1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.233 11.200 -3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.822 9.522 -3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.616 10.822 -5.188 1.00 0.00 H new ATOM 187 N TRP A 12 9.442 7.083 -3.567 1.00 0.00 N ATOM 188 CA TRP A 12 10.407 5.965 -3.315 1.00 0.00 C ATOM 189 C TRP A 12 9.816 4.664 -3.944 1.00 0.00 C ATOM 190 O TRP A 12 8.794 4.144 -3.483 1.00 0.00 O ATOM 191 CB TRP A 12 10.779 5.822 -1.808 1.00 0.00 C ATOM 192 CG TRP A 12 11.819 4.728 -1.455 1.00 0.00 C ATOM 193 CD1 TRP A 12 11.535 3.343 -1.373 1.00 0.00 C ATOM 194 CD2 TRP A 12 13.153 4.843 -1.075 1.00 0.00 C ATOM 195 NE1 TRP A 12 12.653 2.592 -0.974 1.00 0.00 N ATOM 196 CE2 TRP A 12 13.641 3.540 -0.781 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.997 5.972 -0.905 1.00 0.00 C ATOM 198 CZ2 TRP A 12 14.962 3.361 -0.305 1.00 0.00 C ATOM 199 CZ3 TRP A 12 15.298 5.770 -0.437 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.772 4.485 -0.139 1.00 0.00 C ATOM 0 H TRP A 12 8.888 7.355 -2.755 1.00 0.00 H new ATOM 0 HA TRP A 12 11.361 6.182 -3.796 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.160 6.781 -1.458 1.00 0.00 H new ATOM 0 HB3 TRP A 12 9.866 5.618 -1.249 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.569 2.913 -1.592 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.720 1.581 -0.854 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.641 6.966 -1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 15.336 2.374 -0.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 15.951 6.620 -0.302 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.781 4.363 0.225 1.00 0.00 H new ATOM 211 N ASN A 13 10.476 4.184 -5.014 1.00 0.00 N ATOM 212 CA ASN A 13 10.011 3.022 -5.813 1.00 0.00 C ATOM 213 C ASN A 13 11.200 2.076 -6.090 1.00 0.00 C ATOM 214 O ASN A 13 12.202 2.497 -6.714 1.00 0.00 O ATOM 215 CB ASN A 13 9.229 3.455 -7.087 1.00 0.00 C ATOM 216 CG ASN A 13 9.964 4.282 -8.168 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.643 3.731 -9.034 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.698 5.575 -8.256 1.00 0.00 N ATOM 219 OXT ASN A 13 11.123 0.892 -5.694 1.00 0.00 O ATOM 0 H ASN A 13 11.349 4.588 -5.354 1.00 0.00 H new ATOM 0 HA ASN A 13 9.280 2.458 -5.234 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.850 2.551 -7.564 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.363 4.032 -6.762 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.056 6.117 -9.043 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.135 6.030 -7.537 1.00 0.00 H new TER 226 ASN A 13