USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ -154:sc= 0 (180deg=-0.0211) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0.341 (180deg=0.316) 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 -6.325 -3.827 -3.376 1.00 0.00 N ATOM 2 CA GLU A 1 -6.768 -2.778 -2.431 1.00 0.00 C ATOM 3 C GLU A 1 -6.462 -1.372 -3.020 1.00 0.00 C ATOM 4 O GLU A 1 -5.338 -1.084 -3.444 1.00 0.00 O ATOM 5 CB GLU A 1 -6.099 -3.002 -1.047 1.00 0.00 C ATOM 6 CG GLU A 1 -6.720 -2.178 0.104 1.00 0.00 C ATOM 7 CD GLU A 1 -5.988 -2.351 1.433 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.340 -3.271 2.202 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.064 -1.558 1.718 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.888 -4.689 -3.227 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.456 -3.493 -4.352 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.319 -4.038 -3.214 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.846 -2.838 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.161 -4.060 -0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.040 -2.754 -1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.716 -1.123 -0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.762 -2.471 0.230 1.00 0.00 H new ATOM 17 N LEU A 2 -7.464 -0.473 -2.969 1.00 0.00 N ATOM 18 CA LEU A 2 -7.278 0.971 -3.299 1.00 0.00 C ATOM 19 C LEU A 2 -6.342 1.763 -2.329 1.00 0.00 C ATOM 20 O LEU A 2 -5.571 2.597 -2.810 1.00 0.00 O ATOM 21 CB LEU A 2 -8.683 1.635 -3.432 1.00 0.00 C ATOM 22 CG LEU A 2 -8.739 3.133 -3.859 1.00 0.00 C ATOM 23 CD1 LEU A 2 -8.151 3.391 -5.262 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.181 3.669 -3.783 1.00 0.00 C ATOM 0 H LEU A 2 -8.418 -0.714 -2.702 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.743 1.015 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.259 1.058 -4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.191 1.541 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.111 3.672 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.221 4.453 -5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.105 3.084 -5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.710 2.818 -6.002 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.196 4.716 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.820 3.090 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.548 3.581 -2.761 1.00 0.00 H new ATOM 36 N LEU A 3 -6.421 1.542 -1.000 1.00 0.00 N ATOM 37 CA LEU A 3 -5.665 2.331 0.014 1.00 0.00 C ATOM 38 C LEU A 3 -4.115 2.154 -0.076 1.00 0.00 C ATOM 39 O LEU A 3 -3.418 3.139 -0.342 1.00 0.00 O ATOM 40 CB LEU A 3 -6.208 2.074 1.455 1.00 0.00 C ATOM 41 CG LEU A 3 -7.735 2.210 1.726 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.051 1.893 3.202 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.317 3.587 1.348 1.00 0.00 C ATOM 0 H LEU A 3 -7.008 0.814 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.843 3.379 -0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.912 1.065 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.693 2.760 2.127 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.218 1.482 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.123 1.993 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.740 0.873 3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.514 2.589 3.847 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.385 3.603 1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.817 4.364 1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.161 3.768 0.285 1.00 0.00 H new ATOM 55 N GLU A 4 -3.594 0.924 0.126 1.00 0.00 N ATOM 56 CA GLU A 4 -2.132 0.641 0.128 1.00 0.00 C ATOM 57 C GLU A 4 -1.616 0.036 -1.215 1.00 0.00 C ATOM 58 O GLU A 4 -0.652 0.574 -1.766 1.00 0.00 O ATOM 59 CB GLU A 4 -1.797 -0.228 1.374 1.00 0.00 C ATOM 60 CG GLU A 4 -0.288 -0.359 1.679 1.00 0.00 C ATOM 61 CD GLU A 4 0.001 -1.157 2.951 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.073 -0.548 4.040 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.161 -2.393 2.866 1.00 0.00 O ATOM 0 H GLU A 4 -4.169 0.098 0.292 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.589 1.583 0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.294 0.201 2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.213 -1.225 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.206 -0.840 0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.145 0.637 1.776 1.00 0.00 H new ATOM 70 N LEU A 5 -2.202 -1.073 -1.722 1.00 0.00 N ATOM 71 CA LEU A 5 -1.619 -1.871 -2.844 1.00 0.00 C ATOM 72 C LEU A 5 -1.471 -1.104 -4.195 1.00 0.00 C ATOM 73 O LEU A 5 -0.339 -0.917 -4.649 1.00 0.00 O ATOM 74 CB LEU A 5 -2.387 -3.220 -3.017 1.00 0.00 C ATOM 75 CG LEU A 5 -1.921 -4.427 -2.156 1.00 0.00 C ATOM 76 CD1 LEU A 5 -2.109 -4.237 -0.638 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.641 -5.712 -2.610 1.00 0.00 C ATOM 0 H LEU A 5 -3.086 -1.444 -1.373 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.591 -2.082 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.439 -3.038 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.324 -3.511 -4.066 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.846 -4.507 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.758 -5.126 -0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.537 -3.371 -0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.165 -4.080 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.307 -6.551 -2.000 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.718 -5.586 -2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.408 -5.909 -3.657 1.00 0.00 H new ATOM 89 N ASP A 6 -2.578 -0.656 -4.821 1.00 0.00 N ATOM 90 CA ASP A 6 -2.538 0.062 -6.130 1.00 0.00 C ATOM 91 C ASP A 6 -1.773 1.430 -6.148 1.00 0.00 C ATOM 92 O ASP A 6 -1.163 1.753 -7.172 1.00 0.00 O ATOM 93 CB ASP A 6 -3.995 0.174 -6.658 1.00 0.00 C ATOM 94 CG ASP A 6 -4.121 0.554 -8.141 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.892 -0.318 -9.010 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.445 1.724 -8.441 1.00 0.00 O ATOM 0 H ASP A 6 -3.519 -0.775 -4.446 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.925 -0.535 -6.805 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.497 -0.780 -6.499 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.525 0.917 -6.062 1.00 0.00 H new ATOM 101 N LYS A 7 -1.770 2.206 -5.042 1.00 0.00 N ATOM 102 CA LYS A 7 -0.972 3.459 -4.934 1.00 0.00 C ATOM 103 C LYS A 7 0.554 3.167 -4.771 1.00 0.00 C ATOM 104 O LYS A 7 1.323 3.471 -5.685 1.00 0.00 O ATOM 105 CB LYS A 7 -1.518 4.426 -3.841 1.00 0.00 C ATOM 106 CG LYS A 7 -3.022 4.776 -3.937 1.00 0.00 C ATOM 107 CD LYS A 7 -3.402 6.114 -3.269 1.00 0.00 C ATOM 108 CE LYS A 7 -4.919 6.400 -3.254 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.621 5.657 -2.189 1.00 0.00 N ATOM 0 H LYS A 7 -2.312 1.990 -4.205 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.089 3.985 -5.881 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.330 3.981 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.946 5.353 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.309 4.813 -4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.600 3.975 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.033 6.114 -2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.895 6.926 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.083 7.469 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.346 6.134 -4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.612 5.970 -2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.589 4.639 -2.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.157 5.838 -1.276 1.00 0.00 H new ATOM 123 N TRP A 8 0.976 2.559 -3.643 1.00 0.00 N ATOM 124 CA TRP A 8 2.412 2.323 -3.305 1.00 0.00 C ATOM 125 C TRP A 8 3.265 1.443 -4.285 1.00 0.00 C ATOM 126 O TRP A 8 4.478 1.655 -4.370 1.00 0.00 O ATOM 127 CB TRP A 8 2.463 1.758 -1.848 1.00 0.00 C ATOM 128 CG TRP A 8 3.575 2.319 -0.955 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.436 3.436 -0.102 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.855 1.841 -0.733 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.600 3.669 0.652 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.467 2.668 0.247 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.571 0.758 -1.301 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.798 2.420 0.655 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.883 0.534 -0.885 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.488 1.353 0.079 1.00 0.00 C ATOM 0 H TRP A 8 0.333 2.213 -2.931 1.00 0.00 H new ATOM 0 HA TRP A 8 2.900 3.292 -3.408 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.504 1.954 -1.368 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.577 0.675 -1.902 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.543 4.039 -0.037 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.767 4.405 1.338 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.110 0.120 -2.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.271 3.045 1.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.443 -0.285 -1.313 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.506 1.154 0.381 1.00 0.00 H new ATOM 147 N ALA A 9 2.653 0.470 -4.997 1.00 0.00 N ATOM 148 CA ALA A 9 3.373 -0.518 -5.846 1.00 0.00 C ATOM 149 C ALA A 9 4.152 0.030 -7.080 1.00 0.00 C ATOM 150 O ALA A 9 5.333 -0.304 -7.219 1.00 0.00 O ATOM 151 CB ALA A 9 2.369 -1.611 -6.267 1.00 0.00 C ATOM 0 H ALA A 9 1.641 0.344 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 9 4.177 -0.906 -5.220 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.874 -2.348 -6.891 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.970 -2.100 -5.378 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.552 -1.158 -6.829 1.00 0.00 H new ATOM 157 N SER A 10 3.521 0.825 -7.975 1.00 0.00 N ATOM 158 CA SER A 10 4.176 1.319 -9.220 1.00 0.00 C ATOM 159 C SER A 10 5.118 2.518 -8.891 1.00 0.00 C ATOM 160 O SER A 10 6.259 2.255 -8.507 1.00 0.00 O ATOM 161 CB SER A 10 3.097 1.537 -10.308 1.00 0.00 C ATOM 162 OG SER A 10 3.700 1.884 -11.551 1.00 0.00 O ATOM 0 H SER A 10 2.558 1.141 -7.862 1.00 0.00 H new ATOM 0 HA SER A 10 4.853 0.584 -9.656 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.504 0.630 -10.426 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.413 2.327 -9.996 1.00 0.00 H new ATOM 0 HG SER A 10 3.003 2.016 -12.227 1.00 0.00 H new ATOM 168 N LEU A 11 4.649 3.785 -8.991 1.00 0.00 N ATOM 169 CA LEU A 11 5.214 4.960 -8.250 1.00 0.00 C ATOM 170 C LEU A 11 6.781 5.128 -8.264 1.00 0.00 C ATOM 171 O LEU A 11 7.455 4.713 -9.211 1.00 0.00 O ATOM 172 CB LEU A 11 4.466 5.014 -6.857 1.00 0.00 C ATOM 173 CG LEU A 11 3.566 6.257 -6.621 1.00 0.00 C ATOM 174 CD1 LEU A 11 2.342 6.291 -7.561 1.00 0.00 C ATOM 175 CD2 LEU A 11 3.087 6.329 -5.158 1.00 0.00 C ATOM 0 H LEU A 11 3.862 4.032 -9.591 1.00 0.00 H new ATOM 0 HA LEU A 11 5.006 5.883 -8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.850 4.120 -6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.212 4.973 -6.063 1.00 0.00 H new ATOM 0 HG LEU A 11 4.187 7.124 -6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.748 7.181 -7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.680 6.315 -8.597 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.733 5.402 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.459 7.210 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.513 5.434 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.950 6.394 -4.495 1.00 0.00 H new ATOM 187 N TRP A 12 7.385 5.652 -7.183 1.00 0.00 N ATOM 188 CA TRP A 12 8.575 5.018 -6.537 1.00 0.00 C ATOM 189 C TRP A 12 8.510 3.454 -6.406 1.00 0.00 C ATOM 190 O TRP A 12 7.484 2.900 -5.994 1.00 0.00 O ATOM 191 CB TRP A 12 8.816 5.680 -5.144 1.00 0.00 C ATOM 192 CG TRP A 12 7.720 5.553 -4.058 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.459 4.406 -3.271 1.00 0.00 C ATOM 194 CD2 TRP A 12 6.819 6.510 -3.615 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.408 4.622 -2.366 1.00 0.00 N ATOM 196 CE2 TRP A 12 6.038 5.934 -2.580 1.00 0.00 C ATOM 197 CE3 TRP A 12 6.598 7.853 -4.015 1.00 0.00 C ATOM 198 CZ2 TRP A 12 5.043 6.700 -1.927 1.00 0.00 C ATOM 199 CZ3 TRP A 12 5.609 8.589 -3.359 1.00 0.00 C ATOM 200 CH2 TRP A 12 4.846 8.022 -2.330 1.00 0.00 C ATOM 0 H TRP A 12 7.078 6.512 -6.730 1.00 0.00 H new ATOM 0 HA TRP A 12 9.416 5.200 -7.206 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.736 5.262 -4.735 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.995 6.742 -5.310 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.003 3.477 -3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.009 3.960 -1.701 1.00 0.00 H new ATOM 0 HE3 TRP A 12 7.181 8.296 -4.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.449 6.271 -1.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.429 9.613 -3.650 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.091 8.619 -1.839 1.00 0.00 H new ATOM 211 N ASN A 13 9.607 2.767 -6.764 1.00 0.00 N ATOM 212 CA ASN A 13 9.688 1.280 -6.713 1.00 0.00 C ATOM 213 C ASN A 13 10.040 0.753 -5.298 1.00 0.00 C ATOM 214 O ASN A 13 11.010 1.241 -4.673 1.00 0.00 O ATOM 215 CB ASN A 13 10.627 0.735 -7.827 1.00 0.00 C ATOM 216 CG ASN A 13 12.127 1.106 -7.765 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.943 0.388 -7.191 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.532 2.180 -8.422 1.00 0.00 N ATOM 219 OXT ASN A 13 9.378 -0.205 -4.839 1.00 0.00 O ATOM 0 H ASN A 13 10.462 3.213 -7.096 1.00 0.00 H new ATOM 0 HA ASN A 13 8.693 0.886 -6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.553 -0.352 -7.823 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.239 1.077 -8.786 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.524 2.415 -8.453 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.852 2.774 -8.897 1.00 0.00 H new TER 226 ASN A 13