USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -128:sc= 0.052 (180deg=-0.638) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00161 USER MOD Single : A 13 ASN : amide:sc= -0.595 K(o=-0.59,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.671 10.322 -5.433 1.00 0.00 N ATOM 2 CA GLU A 1 -8.598 10.275 -4.398 1.00 0.00 C ATOM 3 C GLU A 1 -7.768 8.998 -4.555 1.00 0.00 C ATOM 4 O GLU A 1 -8.015 8.191 -5.433 1.00 0.00 O ATOM 5 CB GLU A 1 -9.335 10.272 -3.056 1.00 0.00 C ATOM 6 CG GLU A 1 -9.979 11.643 -2.817 1.00 0.00 C ATOM 7 CD GLU A 1 -10.723 11.656 -1.472 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.879 10.599 -0.879 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.129 12.730 -1.059 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.631 11.233 -5.934 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.532 9.547 -6.112 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.599 10.219 -4.976 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.910 11.116 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.099 9.495 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.640 10.040 -2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.213 12.418 -2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.672 11.873 -3.626 1.00 0.00 H new ATOM 17 N LEU A 2 -6.790 8.810 -3.708 1.00 0.00 N ATOM 18 CA LEU A 2 -5.935 7.589 -3.797 1.00 0.00 C ATOM 19 C LEU A 2 -6.641 6.396 -3.144 1.00 0.00 C ATOM 20 O LEU A 2 -7.496 6.557 -2.294 1.00 0.00 O ATOM 21 CB LEU A 2 -4.655 7.944 -3.039 1.00 0.00 C ATOM 22 CG LEU A 2 -3.893 9.024 -3.809 1.00 0.00 C ATOM 23 CD1 LEU A 2 -2.747 9.560 -2.948 1.00 0.00 C ATOM 24 CD2 LEU A 2 -3.326 8.427 -5.098 1.00 0.00 C ATOM 0 H LEU A 2 -6.546 9.453 -2.955 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.729 7.304 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.899 8.299 -2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.032 7.058 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.573 9.840 -4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.206 10.329 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.151 9.988 -2.030 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.067 8.745 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.783 9.196 -5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.648 7.609 -4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.142 8.049 -5.714 1.00 0.00 H new ATOM 36 N LEU A 3 -6.288 5.201 -3.542 1.00 0.00 N ATOM 37 CA LEU A 3 -6.925 3.987 -2.963 1.00 0.00 C ATOM 38 C LEU A 3 -5.972 3.313 -1.973 1.00 0.00 C ATOM 39 O LEU A 3 -4.766 3.407 -2.104 1.00 0.00 O ATOM 40 CB LEU A 3 -7.190 3.073 -4.160 1.00 0.00 C ATOM 41 CG LEU A 3 -8.179 3.746 -5.112 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.254 2.952 -6.419 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.563 3.789 -4.461 1.00 0.00 C ATOM 0 H LEU A 3 -5.578 5.016 -4.251 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.839 4.219 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.257 2.860 -4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.590 2.118 -3.819 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.844 4.761 -5.324 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.959 3.433 -7.097 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.268 2.921 -6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.588 1.936 -6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.269 4.269 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.897 2.773 -4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.510 4.356 -3.531 1.00 0.00 H new ATOM 55 N GLU A 4 -6.502 2.650 -0.972 1.00 0.00 N ATOM 56 CA GLU A 4 -5.618 1.984 0.043 1.00 0.00 C ATOM 57 C GLU A 4 -4.567 1.072 -0.615 1.00 0.00 C ATOM 58 O GLU A 4 -3.505 0.855 -0.064 1.00 0.00 O ATOM 59 CB GLU A 4 -6.552 1.154 0.932 1.00 0.00 C ATOM 60 CG GLU A 4 -7.369 0.157 0.097 1.00 0.00 C ATOM 61 CD GLU A 4 -8.866 0.452 0.241 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.208 1.606 0.446 1.00 0.00 O ATOM 63 OE2 GLU A 4 -9.646 -0.483 0.147 1.00 0.00 O ATOM 0 H GLU A 4 -7.504 2.540 -0.813 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.061 2.731 0.609 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.966 0.615 1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.226 1.817 1.475 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.077 0.223 -0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.158 -0.861 0.423 1.00 0.00 H new ATOM 70 N LEU A 5 -4.844 0.551 -1.784 1.00 0.00 N ATOM 71 CA LEU A 5 -3.863 -0.327 -2.466 1.00 0.00 C ATOM 72 C LEU A 5 -3.686 0.101 -3.924 1.00 0.00 C ATOM 73 O LEU A 5 -4.589 0.653 -4.516 1.00 0.00 O ATOM 74 CB LEU A 5 -4.447 -1.734 -2.398 1.00 0.00 C ATOM 75 CG LEU A 5 -3.515 -2.733 -3.098 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.503 -4.054 -2.328 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.014 -2.983 -4.524 1.00 0.00 C ATOM 0 H LEU A 5 -5.715 0.701 -2.293 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.883 -0.273 -1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.589 -2.026 -1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.429 -1.750 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.506 -2.322 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.840 -4.761 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.148 -3.880 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.512 -4.465 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.353 -3.692 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.024 -3.391 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.021 -2.044 -5.077 1.00 0.00 H new ATOM 89 N ASP A 6 -2.504 -0.167 -4.465 1.00 0.00 N ATOM 90 CA ASP A 6 -2.078 0.146 -5.882 1.00 0.00 C ATOM 91 C ASP A 6 -1.327 1.463 -5.911 1.00 0.00 C ATOM 92 O ASP A 6 -0.374 1.647 -6.642 1.00 0.00 O ATOM 93 CB ASP A 6 -3.296 0.246 -6.743 1.00 0.00 C ATOM 94 CG ASP A 6 -2.916 0.360 -8.225 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.786 0.725 -8.509 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.766 0.077 -9.054 1.00 0.00 O ATOM 0 H ASP A 6 -1.765 -0.626 -3.933 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.426 -0.645 -6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.925 -0.631 -6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.884 1.115 -6.447 1.00 0.00 H new ATOM 101 N LYS A 7 -1.732 2.358 -5.075 1.00 0.00 N ATOM 102 CA LYS A 7 -1.054 3.680 -4.952 1.00 0.00 C ATOM 103 C LYS A 7 0.414 3.426 -4.619 1.00 0.00 C ATOM 104 O LYS A 7 1.300 4.169 -5.003 1.00 0.00 O ATOM 105 CB LYS A 7 -1.829 4.404 -3.804 1.00 0.00 C ATOM 106 CG LYS A 7 -0.943 4.761 -2.599 1.00 0.00 C ATOM 107 CD LYS A 7 0.020 5.890 -2.965 1.00 0.00 C ATOM 108 CE LYS A 7 1.320 5.727 -2.176 1.00 0.00 C ATOM 109 NZ LYS A 7 2.155 6.900 -2.562 1.00 0.00 N ATOM 0 H LYS A 7 -2.528 2.233 -4.449 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.065 4.292 -5.854 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.278 5.316 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.646 3.765 -3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.566 5.064 -1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.381 3.883 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.227 5.873 -4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.434 6.856 -2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.131 5.713 -1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.818 4.789 -2.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.065 6.858 -2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.324 6.883 -3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.659 7.778 -2.307 1.00 0.00 H new ATOM 123 N TRP A 8 0.655 2.362 -3.909 1.00 0.00 N ATOM 124 CA TRP A 8 2.033 2.019 -3.536 1.00 0.00 C ATOM 125 C TRP A 8 2.677 1.126 -4.585 1.00 0.00 C ATOM 126 O TRP A 8 3.880 0.955 -4.608 1.00 0.00 O ATOM 127 CB TRP A 8 1.888 1.310 -2.197 1.00 0.00 C ATOM 128 CG TRP A 8 1.016 0.095 -2.262 1.00 0.00 C ATOM 129 CD1 TRP A 8 -0.190 -0.011 -1.679 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.272 -1.185 -2.902 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.694 -1.278 -1.909 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.171 -2.038 -2.669 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.341 -1.677 -3.654 1.00 0.00 C ATOM 134 CZ2 TRP A 8 0.135 -3.341 -3.166 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.315 -2.987 -4.163 1.00 0.00 C ATOM 136 CH2 TRP A 8 1.214 -3.819 -3.918 1.00 0.00 C ATOM 0 H TRP A 8 -0.058 1.715 -3.572 1.00 0.00 H new ATOM 0 HA TRP A 8 2.683 2.891 -3.468 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.876 1.021 -1.838 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.475 2.007 -1.468 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.686 0.769 -1.120 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.593 -1.609 -1.560 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.196 -1.045 -3.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.718 -3.975 -2.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.147 -3.354 -4.745 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.198 -4.826 -4.308 1.00 0.00 H new ATOM 147 N ALA A 9 1.891 0.537 -5.445 1.00 0.00 N ATOM 148 CA ALA A 9 2.462 -0.377 -6.495 1.00 0.00 C ATOM 149 C ALA A 9 3.603 0.276 -7.276 1.00 0.00 C ATOM 150 O ALA A 9 4.433 -0.402 -7.854 1.00 0.00 O ATOM 151 CB ALA A 9 1.300 -0.682 -7.422 1.00 0.00 C ATOM 0 H ALA A 9 0.877 0.645 -5.472 1.00 0.00 H new ATOM 0 HA ALA A 9 2.890 -1.271 -6.041 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.635 -1.346 -8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.502 -1.165 -6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.927 0.246 -7.856 1.00 0.00 H new ATOM 157 N SER A 10 3.654 1.569 -7.291 1.00 0.00 N ATOM 158 CA SER A 10 4.745 2.279 -8.026 1.00 0.00 C ATOM 159 C SER A 10 5.987 2.389 -7.134 1.00 0.00 C ATOM 160 O SER A 10 6.528 3.462 -6.932 1.00 0.00 O ATOM 161 CB SER A 10 4.183 3.666 -8.326 1.00 0.00 C ATOM 162 OG SER A 10 2.818 3.553 -8.710 1.00 0.00 O ATOM 0 H SER A 10 2.984 2.179 -6.823 1.00 0.00 H new ATOM 0 HA SER A 10 5.043 1.755 -8.934 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.273 4.304 -7.447 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.758 4.138 -9.123 1.00 0.00 H new ATOM 0 HG SER A 10 2.457 4.444 -8.901 1.00 0.00 H new ATOM 168 N LEU A 11 6.440 1.285 -6.599 1.00 0.00 N ATOM 169 CA LEU A 11 7.631 1.293 -5.724 1.00 0.00 C ATOM 170 C LEU A 11 8.328 -0.064 -5.831 1.00 0.00 C ATOM 171 O LEU A 11 7.739 -1.024 -6.287 1.00 0.00 O ATOM 172 CB LEU A 11 7.073 1.488 -4.308 1.00 0.00 C ATOM 173 CG LEU A 11 7.222 2.949 -3.881 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.566 3.152 -2.512 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.706 3.312 -3.796 1.00 0.00 C ATOM 0 H LEU A 11 6.021 0.366 -6.739 1.00 0.00 H new ATOM 0 HA LEU A 11 8.352 2.067 -5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.023 1.198 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.601 0.841 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 11 6.735 3.591 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.673 4.193 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.508 2.899 -2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.050 2.509 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.809 4.354 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.196 2.670 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.171 3.171 -4.772 1.00 0.00 H new ATOM 187 N TRP A 12 9.565 -0.168 -5.393 1.00 0.00 N ATOM 188 CA TRP A 12 10.294 -1.468 -5.434 1.00 0.00 C ATOM 189 C TRP A 12 10.487 -1.914 -6.885 1.00 0.00 C ATOM 190 O TRP A 12 10.530 -3.094 -7.179 1.00 0.00 O ATOM 191 CB TRP A 12 9.408 -2.478 -4.691 1.00 0.00 C ATOM 192 CG TRP A 12 8.735 -1.897 -3.453 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.573 -2.354 -2.902 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.157 -0.781 -2.608 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.280 -1.602 -1.781 1.00 0.00 N ATOM 196 CE2 TRP A 12 8.220 -0.622 -1.558 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.246 0.097 -2.647 1.00 0.00 C ATOM 198 CZ2 TRP A 12 8.369 0.369 -0.585 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.403 1.096 -1.674 1.00 0.00 C ATOM 200 CH2 TRP A 12 9.466 1.229 -0.642 1.00 0.00 C ATOM 0 H TRP A 12 10.102 0.608 -5.005 1.00 0.00 H new ATOM 0 HA TRP A 12 11.280 -1.387 -4.976 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.642 -2.848 -5.372 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.014 -3.335 -4.397 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.978 -3.172 -3.281 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.464 -1.755 -1.189 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.976 0.004 -3.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.640 0.469 0.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 11.250 1.765 -1.721 1.00 0.00 H new ATOM 0 HH2 TRP A 12 9.592 1.996 0.108 1.00 0.00 H new ATOM 211 N ASN A 13 10.607 -0.978 -7.792 1.00 0.00 N ATOM 212 CA ASN A 13 10.800 -1.338 -9.229 1.00 0.00 C ATOM 213 C ASN A 13 11.833 -0.408 -9.876 1.00 0.00 C ATOM 214 O ASN A 13 11.652 -0.063 -11.032 1.00 0.00 O ATOM 215 CB ASN A 13 9.426 -1.149 -9.876 1.00 0.00 C ATOM 216 CG ASN A 13 9.445 -1.731 -11.292 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.210 -2.629 -11.581 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.629 -1.255 -12.192 1.00 0.00 N ATOM 219 OXT ASN A 13 12.788 -0.057 -9.201 1.00 0.00 O ATOM 0 H ASN A 13 10.579 0.023 -7.598 1.00 0.00 H new ATOM 0 HA ASN A 13 11.170 -2.356 -9.352 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.660 -1.643 -9.278 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.171 -0.090 -9.910 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.634 -1.637 -13.138 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.986 -0.501 -11.950 1.00 0.00 H new TER 226 ASN A 13