USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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+ 157:sc= -0.353 (180deg=-1.35!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0765 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.263 F(o=-0.33,f=0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.181 7.270 5.379 1.00 0.00 N ATOM 2 CA GLU A 1 4.124 7.968 4.066 1.00 0.00 C ATOM 3 C GLU A 1 4.805 7.150 2.972 1.00 0.00 C ATOM 4 O GLU A 1 4.217 6.891 1.922 1.00 0.00 O ATOM 5 CB GLU A 1 4.801 9.334 4.205 1.00 0.00 C ATOM 6 CG GLU A 1 6.132 9.288 4.939 1.00 0.00 C ATOM 7 CD GLU A 1 6.558 10.647 5.458 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.047 11.665 4.946 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.403 10.694 6.377 1.00 0.00 O ATOM 0 H1 GLU A 1 4.081 7.965 6.146 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.408 6.577 5.437 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.094 6.780 5.472 1.00 0.00 H new ATOM 0 HA GLU A 1 3.081 8.095 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.959 9.753 3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.129 10.010 4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.059 8.591 5.774 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.900 8.902 4.268 1.00 0.00 H new ATOM 18 N LEU A 2 6.047 6.747 3.223 1.00 0.00 N ATOM 19 CA LEU A 2 6.804 5.961 2.256 1.00 0.00 C ATOM 20 C LEU A 2 6.988 4.527 2.743 1.00 0.00 C ATOM 21 O LEU A 2 7.992 3.882 2.441 1.00 0.00 O ATOM 22 CB LEU A 2 8.168 6.605 2.003 1.00 0.00 C ATOM 23 CG LEU A 2 8.115 8.042 1.475 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.026 8.948 2.290 1.00 0.00 C ATOM 25 CD2 LEU A 2 8.498 8.086 0.003 1.00 0.00 C ATOM 0 H LEU A 2 6.549 6.952 4.087 1.00 0.00 H new ATOM 0 HA LEU A 2 6.241 5.938 1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.736 6.596 2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.717 5.991 1.289 1.00 0.00 H new ATOM 0 HG LEU A 2 7.092 8.405 1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.974 9.964 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.706 8.944 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.052 8.586 2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.454 9.115 -0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.510 7.701 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.804 7.473 -0.572 1.00 0.00 H new ATOM 37 N LEU A 3 6.011 4.034 3.498 1.00 0.00 N ATOM 38 CA LEU A 3 6.064 2.676 4.026 1.00 0.00 C ATOM 39 C LEU A 3 5.968 1.651 2.901 1.00 0.00 C ATOM 40 O LEU A 3 5.525 1.966 1.797 1.00 0.00 O ATOM 41 CB LEU A 3 4.934 2.454 5.034 1.00 0.00 C ATOM 42 CG LEU A 3 5.276 2.821 6.479 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.062 3.408 7.183 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.793 1.603 7.231 1.00 0.00 C ATOM 0 H LEU A 3 5.173 4.555 3.758 1.00 0.00 H new ATOM 0 HA LEU A 3 7.021 2.545 4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.069 3.038 4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.639 1.405 5.001 1.00 0.00 H new ATOM 0 HG LEU A 3 6.062 3.576 6.465 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.325 3.663 8.210 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.736 4.306 6.658 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.254 2.676 7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.031 1.883 8.257 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.028 0.826 7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.690 1.226 6.740 1.00 0.00 H new ATOM 56 N GLU A 4 6.388 0.424 3.189 1.00 0.00 N ATOM 57 CA GLU A 4 6.351 -0.650 2.202 1.00 0.00 C ATOM 58 C GLU A 4 4.998 -1.357 2.205 1.00 0.00 C ATOM 59 O GLU A 4 4.638 -2.027 1.237 1.00 0.00 O ATOM 60 CB GLU A 4 7.465 -1.661 2.477 1.00 0.00 C ATOM 61 CG GLU A 4 7.549 -2.769 1.439 1.00 0.00 C ATOM 62 CD GLU A 4 8.873 -2.778 0.699 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.896 -3.142 1.317 1.00 0.00 O ATOM 64 OE2 GLU A 4 8.887 -2.420 -0.497 1.00 0.00 O ATOM 0 H GLU A 4 6.758 0.148 4.098 1.00 0.00 H new ATOM 0 HA GLU A 4 6.503 -0.205 1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.420 -1.136 2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.307 -2.106 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.405 -3.732 1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.737 -2.651 0.721 1.00 0.00 H new ATOM 71 N LEU A 5 4.252 -1.209 3.297 1.00 0.00 N ATOM 72 CA LEU A 5 2.942 -1.839 3.416 1.00 0.00 C ATOM 73 C LEU A 5 1.860 -1.031 2.701 1.00 0.00 C ATOM 74 O LEU A 5 0.689 -1.408 2.707 1.00 0.00 O ATOM 75 CB LEU A 5 2.575 -2.024 4.887 1.00 0.00 C ATOM 76 CG LEU A 5 2.258 -0.727 5.621 1.00 0.00 C ATOM 77 CD1 LEU A 5 0.913 -0.819 6.326 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.361 -0.384 6.611 1.00 0.00 C ATOM 0 H LEU A 5 4.532 -0.660 4.109 1.00 0.00 H new ATOM 0 HA LEU A 5 3.000 -2.815 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.712 -2.686 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.400 -2.523 5.395 1.00 0.00 H new ATOM 0 HG LEU A 5 2.201 0.073 4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.708 0.118 6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.130 -1.007 5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.936 -1.634 7.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.114 0.546 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.457 -1.187 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.304 -0.265 6.078 1.00 0.00 H new ATOM 90 N ASP A 6 2.258 0.075 2.085 1.00 0.00 N ATOM 91 CA ASP A 6 1.320 0.928 1.364 1.00 0.00 C ATOM 92 C ASP A 6 1.145 0.467 -0.082 1.00 0.00 C ATOM 93 O ASP A 6 0.323 1.013 -0.819 1.00 0.00 O ATOM 94 CB ASP A 6 1.793 2.382 1.393 1.00 0.00 C ATOM 95 CG ASP A 6 1.703 2.992 2.778 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.882 2.511 3.586 1.00 0.00 O ATOM 97 OD2 ASP A 6 2.454 3.951 3.054 1.00 0.00 O ATOM 0 H ASP A 6 3.224 0.403 2.070 1.00 0.00 H new ATOM 0 HA ASP A 6 0.354 0.854 1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.824 2.433 1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.192 2.971 0.700 1.00 0.00 H new ATOM 102 N LYS A 7 1.921 -0.535 -0.488 1.00 0.00 N ATOM 103 CA LYS A 7 1.845 -1.056 -1.848 1.00 0.00 C ATOM 104 C LYS A 7 0.545 -1.824 -2.081 1.00 0.00 C ATOM 105 O LYS A 7 0.215 -2.171 -3.215 1.00 0.00 O ATOM 106 CB LYS A 7 3.045 -1.959 -2.139 1.00 0.00 C ATOM 107 CG LYS A 7 4.384 -1.305 -1.834 1.00 0.00 C ATOM 108 CD LYS A 7 5.313 -1.341 -3.038 1.00 0.00 C ATOM 109 CE LYS A 7 6.635 -0.650 -2.743 1.00 0.00 C ATOM 110 NZ LYS A 7 7.497 -0.560 -3.954 1.00 0.00 N ATOM 0 H LYS A 7 2.608 -1.001 0.105 1.00 0.00 H new ATOM 0 HA LYS A 7 1.862 -0.206 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.953 -2.872 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.023 -2.252 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.223 -0.271 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.856 -1.815 -0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.498 -2.376 -3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.830 -0.857 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.443 0.352 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.163 -1.196 -1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.388 -0.083 -3.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.702 -1.517 -4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.004 -0.017 -4.692 1.00 0.00 H new ATOM 124 N TRP A 8 -0.190 -2.082 -1.005 1.00 0.00 N ATOM 125 CA TRP A 8 -1.454 -2.805 -1.099 1.00 0.00 C ATOM 126 C TRP A 8 -2.601 -1.868 -1.482 1.00 0.00 C ATOM 127 O TRP A 8 -3.740 -2.305 -1.644 1.00 0.00 O ATOM 128 CB TRP A 8 -1.768 -3.498 0.228 1.00 0.00 C ATOM 129 CG TRP A 8 -0.868 -4.661 0.518 1.00 0.00 C ATOM 130 CD1 TRP A 8 0.001 -4.784 1.563 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.747 -5.865 -0.249 1.00 0.00 C ATOM 132 NE1 TRP A 8 0.655 -5.991 1.494 1.00 0.00 N ATOM 133 CE2 TRP A 8 0.213 -6.672 0.390 1.00 0.00 C ATOM 134 CE3 TRP A 8 -1.358 -6.339 -1.414 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.575 -7.926 -0.097 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -0.997 -7.583 -1.896 1.00 0.00 C ATOM 137 CH2 TRP A 8 -0.039 -8.364 -1.238 1.00 0.00 C ATOM 0 H TRP A 8 0.067 -1.802 -0.058 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.352 -3.557 -1.882 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.685 -2.773 1.037 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.802 -3.843 0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.153 -4.041 2.332 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.355 -6.325 2.156 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.098 -5.744 -1.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.314 -8.530 0.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.462 -7.959 -2.795 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.220 -9.332 -1.640 1.00 0.00 H new ATOM 148 N ALA A 9 -2.296 -0.579 -1.625 1.00 0.00 N ATOM 149 CA ALA A 9 -3.305 0.408 -1.988 1.00 0.00 C ATOM 150 C ALA A 9 -3.482 0.484 -3.500 1.00 0.00 C ATOM 151 O ALA A 9 -4.590 0.688 -3.996 1.00 0.00 O ATOM 152 CB ALA A 9 -2.931 1.774 -1.432 1.00 0.00 C ATOM 0 H ALA A 9 -1.359 -0.197 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.254 0.096 -1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.693 2.501 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.863 1.718 -0.346 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.969 2.082 -1.841 1.00 0.00 H new ATOM 158 N SER A 10 -2.383 0.319 -4.230 1.00 0.00 N ATOM 159 CA SER A 10 -2.419 0.371 -5.687 1.00 0.00 C ATOM 160 C SER A 10 -3.080 -0.874 -6.263 1.00 0.00 C ATOM 161 O SER A 10 -3.659 -0.839 -7.349 1.00 0.00 O ATOM 162 CB SER A 10 -1.005 0.523 -6.250 1.00 0.00 C ATOM 163 OG SER A 10 -0.046 -0.067 -5.389 1.00 0.00 O ATOM 0 H SER A 10 -1.458 0.148 -3.837 1.00 0.00 H new ATOM 0 HA SER A 10 -3.012 1.238 -5.978 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.950 0.057 -7.234 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.776 1.580 -6.385 1.00 0.00 H new ATOM 0 HG SER A 10 0.849 0.042 -5.773 1.00 0.00 H new ATOM 169 N LEU A 11 -2.993 -1.969 -5.524 1.00 0.00 N ATOM 170 CA LEU A 11 -3.586 -3.233 -5.950 1.00 0.00 C ATOM 171 C LEU A 11 -5.045 -3.336 -5.513 1.00 0.00 C ATOM 172 O LEU A 11 -5.731 -4.308 -5.830 1.00 0.00 O ATOM 173 CB LEU A 11 -2.790 -4.412 -5.386 1.00 0.00 C ATOM 174 CG LEU A 11 -1.274 -4.212 -5.347 1.00 0.00 C ATOM 175 CD1 LEU A 11 -0.637 -5.150 -4.334 1.00 0.00 C ATOM 176 CD2 LEU A 11 -0.674 -4.427 -6.727 1.00 0.00 C ATOM 0 H LEU A 11 -2.516 -2.011 -4.623 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.552 -3.265 -7.039 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.140 -4.616 -4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.009 -5.297 -5.983 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.069 -3.187 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.442 -4.993 -4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.045 -4.948 -3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.850 -6.183 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.405 -4.281 -6.681 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.889 -5.441 -7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.107 -3.713 -7.427 1.00 0.00 H new ATOM 188 N TRP A 12 -5.514 -2.330 -4.782 1.00 0.00 N ATOM 189 CA TRP A 12 -6.890 -2.309 -4.301 1.00 0.00 C ATOM 190 C TRP A 12 -7.404 -0.877 -4.187 1.00 0.00 C ATOM 191 O TRP A 12 -7.599 -0.361 -3.086 1.00 0.00 O ATOM 192 CB TRP A 12 -6.984 -3.010 -2.944 1.00 0.00 C ATOM 193 CG TRP A 12 -8.376 -3.057 -2.392 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.476 -3.604 -2.988 1.00 0.00 C ATOM 195 CD2 TRP A 12 -8.816 -2.536 -1.134 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.574 -3.455 -2.176 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.195 -2.802 -1.032 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.179 -1.870 -0.083 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -10.946 -2.426 0.079 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.925 -1.497 1.019 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.296 -1.776 1.093 1.00 0.00 C ATOM 0 H TRP A 12 -4.960 -1.518 -4.510 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.512 -2.840 -5.021 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.606 -4.028 -3.042 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.337 -2.497 -2.233 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.482 -4.083 -3.956 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.518 -3.778 -2.390 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.123 -1.651 -0.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.003 -2.640 0.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.443 -0.982 1.837 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.851 -1.472 1.968 1.00 0.00 H new ATOM 212 N ASN A 13 -7.620 -0.239 -5.333 1.00 0.00 N ATOM 213 CA ASN A 13 -8.110 1.134 -5.362 1.00 0.00 C ATOM 214 C ASN A 13 -9.624 1.176 -5.176 1.00 0.00 C ATOM 215 O ASN A 13 -10.347 0.839 -6.137 1.00 0.00 O ATOM 216 CB ASN A 13 -7.727 1.805 -6.682 1.00 0.00 C ATOM 217 CG ASN A 13 -6.254 1.651 -7.003 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.428 2.514 -6.422 1.00 0.00 O flip ATOM 219 ND2 ASN A 13 -5.862 0.767 -7.764 1.00 0.00 N flip ATOM 220 OXT ASN A 13 -10.073 1.545 -4.071 1.00 0.00 O ATOM 0 H ASN A 13 -7.463 -0.651 -6.253 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.647 1.677 -4.538 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.319 1.375 -7.490 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.976 2.865 -6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.532 0.125 -8.188 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.867 0.676 -7.970 1.00 0.00 H new TER 227 ASN A 13