USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.274) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.330 -4.023 8.249 1.00 1.00 N ATOM 2 CA GLU A 1 -2.901 -4.413 8.403 1.00 1.00 C ATOM 3 C GLU A 1 -2.135 -3.267 9.054 1.00 1.00 C ATOM 4 O GLU A 1 -2.155 -2.138 8.562 1.00 1.00 O ATOM 5 CB GLU A 1 -2.305 -4.719 7.026 1.00 1.00 C ATOM 6 CG GLU A 1 -0.883 -5.257 7.195 1.00 1.00 C ATOM 7 CD GLU A 1 -0.275 -5.554 5.829 1.00 1.00 C ATOM 8 OE1 GLU A 1 -0.381 -4.707 4.959 1.00 1.00 O ATOM 9 OE2 GLU A 1 0.287 -6.626 5.672 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.857 -4.802 7.805 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.737 -3.819 9.184 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.396 -3.175 7.650 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.827 -5.301 9.031 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.923 -5.450 6.505 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.294 -3.817 6.414 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.270 -4.528 7.725 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -0.897 -6.163 7.801 1.00 1.00 H new ATOM 18 N LEU A 2 -1.461 -3.560 10.161 1.00 1.00 N ATOM 19 CA LEU A 2 -0.694 -2.538 10.863 1.00 1.00 C ATOM 20 C LEU A 2 0.486 -2.082 10.011 1.00 1.00 C ATOM 21 O LEU A 2 0.783 -0.889 9.934 1.00 1.00 O ATOM 22 CB LEU A 2 -0.175 -3.094 12.194 1.00 1.00 C ATOM 23 CG LEU A 2 -1.343 -3.328 13.165 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.839 -4.137 14.364 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.921 -1.983 13.654 1.00 1.00 C ATOM 0 H LEU A 2 -1.430 -4.486 10.588 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.347 -1.686 11.054 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.357 -4.030 12.022 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.539 -2.397 12.634 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.132 -3.875 12.649 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.661 -4.308 15.059 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.450 -5.095 14.019 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.047 -3.584 14.869 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.747 -2.170 14.340 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.143 -1.418 14.168 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.282 -1.410 12.800 1.00 1.00 H new ATOM 37 N TYR A 3 1.153 -3.038 9.367 1.00 1.00 N ATOM 38 CA TYR A 3 2.299 -2.724 8.516 1.00 1.00 C ATOM 39 C TYR A 3 1.849 -2.498 7.076 1.00 1.00 C ATOM 40 O TYR A 3 1.342 -3.409 6.424 1.00 1.00 O ATOM 41 CB TYR A 3 3.305 -3.877 8.557 1.00 1.00 C ATOM 42 CG TYR A 3 3.869 -4.005 9.950 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.961 -3.219 10.338 1.00 1.00 C ATOM 44 CD2 TYR A 3 3.303 -4.910 10.856 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.486 -3.337 11.630 1.00 1.00 C ATOM 46 CE2 TYR A 3 3.828 -5.028 12.149 1.00 1.00 C ATOM 47 CZ TYR A 3 4.920 -4.243 12.535 1.00 1.00 C ATOM 48 OH TYR A 3 5.437 -4.359 13.809 1.00 1.00 O ATOM 0 H TYR A 3 0.922 -4.030 9.417 1.00 1.00 H new ATOM 0 HA TYR A 3 2.768 -1.813 8.888 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.819 -4.808 8.263 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.109 -3.698 7.843 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.399 -2.521 9.640 1.00 1.00 H new ATOM 0 HD2 TYR A 3 2.461 -5.517 10.558 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.327 -2.729 11.929 1.00 1.00 H new ATOM 0 HE2 TYR A 3 3.390 -5.725 12.848 1.00 1.00 H new ATOM 0 HH TYR A 3 4.928 -5.031 14.309 1.00 1.00 H new ATOM 58 N GLU A 4 2.046 -1.277 6.581 1.00 1.00 N ATOM 59 CA GLU A 4 1.663 -0.938 5.210 1.00 1.00 C ATOM 60 C GLU A 4 2.866 -1.072 4.281 1.00 1.00 C ATOM 61 O GLU A 4 3.977 -0.679 4.636 1.00 1.00 O ATOM 62 CB GLU A 4 1.128 0.492 5.158 1.00 1.00 C ATOM 63 CG GLU A 4 -0.199 0.566 5.916 1.00 1.00 C ATOM 64 CD GLU A 4 -0.705 2.004 5.946 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.047 2.853 5.368 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.743 2.235 6.543 1.00 1.00 O ATOM 0 H GLU A 4 2.466 -0.509 7.105 1.00 1.00 H new ATOM 0 HA GLU A 4 0.883 -1.625 4.882 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.850 1.179 5.599 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.986 0.801 4.123 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.937 -0.078 5.437 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.067 0.197 6.933 1.00 1.00 H new ATOM 73 N ASN A 5 2.645 -1.642 3.096 1.00 1.00 N ATOM 74 CA ASN A 5 3.731 -1.834 2.133 1.00 1.00 C ATOM 75 C ASN A 5 3.836 -0.640 1.178 1.00 1.00 C ATOM 76 O ASN A 5 3.173 0.377 1.367 1.00 1.00 O ATOM 77 CB ASN A 5 3.503 -3.126 1.347 1.00 1.00 C ATOM 78 CG ASN A 5 3.480 -4.315 2.302 1.00 1.00 C ATOM 79 OD1 ASN A 5 4.168 -4.307 3.323 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.727 -5.345 2.028 1.00 1.00 N ATOM 0 H ASN A 5 1.734 -1.976 2.782 1.00 1.00 H new ATOM 0 HA ASN A 5 4.670 -1.909 2.681 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.562 -3.069 0.801 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.293 -3.257 0.608 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.708 -6.145 2.660 1.00 1.00 H new ATOM 0 HD22 ASN A 5 2.158 -5.350 1.182 1.00 1.00 H new ATOM 87 N LYS A 6 4.708 -0.760 0.176 1.00 1.00 N ATOM 88 CA LYS A 6 4.950 0.323 -0.787 1.00 1.00 C ATOM 89 C LYS A 6 4.145 0.199 -2.098 1.00 1.00 C ATOM 90 O LYS A 6 3.824 1.220 -2.705 1.00 1.00 O ATOM 91 CB LYS A 6 6.450 0.367 -1.112 1.00 1.00 C ATOM 92 CG LYS A 6 6.772 1.553 -2.054 1.00 1.00 C ATOM 93 CD LYS A 6 6.907 1.059 -3.502 1.00 1.00 C ATOM 94 CE LYS A 6 6.763 2.238 -4.469 1.00 1.00 C ATOM 95 NZ LYS A 6 7.754 3.293 -4.115 1.00 1.00 N ATOM 0 H LYS A 6 5.262 -1.599 0.007 1.00 1.00 H new ATOM 0 HA LYS A 6 4.611 1.244 -0.313 1.00 1.00 H new ATOM 0 HB2 LYS A 6 7.024 0.462 -0.190 1.00 1.00 H new ATOM 0 HB3 LYS A 6 6.753 -0.569 -1.581 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.983 2.302 -1.990 1.00 1.00 H new ATOM 0 HG3 LYS A 6 7.697 2.036 -1.739 1.00 1.00 H new ATOM 0 HD2 LYS A 6 7.875 0.578 -3.643 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.144 0.309 -3.713 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.922 1.903 -5.494 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.752 2.642 -4.419 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 7.863 3.949 -4.914 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 7.421 3.816 -3.280 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 8.671 2.851 -3.903 1.00 1.00 H new ATOM 109 N PRO A 7 3.835 -0.990 -2.569 1.00 1.00 N ATOM 110 CA PRO A 7 3.091 -1.200 -3.824 1.00 1.00 C ATOM 111 C PRO A 7 1.620 -1.506 -3.558 1.00 1.00 C ATOM 112 O PRO A 7 0.893 -1.957 -4.444 1.00 1.00 O ATOM 113 CB PRO A 7 3.791 -2.411 -4.405 1.00 1.00 C ATOM 114 CG PRO A 7 4.128 -3.243 -3.197 1.00 1.00 C ATOM 115 CD PRO A 7 4.121 -2.282 -1.980 1.00 1.00 C ATOM 0 HA PRO A 7 3.088 -0.327 -4.477 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.146 -2.953 -5.097 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.686 -2.128 -4.959 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.400 -4.043 -3.063 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.104 -3.715 -3.312 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.364 -2.566 -1.249 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.080 -2.283 -1.462 1.00 1.00 H new ATOM 123 N ARG A 8 1.193 -1.232 -2.329 1.00 1.00 N ATOM 124 CA ARG A 8 -0.195 -1.444 -1.917 1.00 1.00 C ATOM 125 C ARG A 8 -0.839 -0.088 -1.754 1.00 1.00 C ATOM 126 O ARG A 8 -2.063 0.060 -1.745 1.00 1.00 O ATOM 127 CB ARG A 8 -0.254 -2.245 -0.598 1.00 1.00 C ATOM 128 CG ARG A 8 0.038 -1.347 0.636 1.00 1.00 C ATOM 129 CD ARG A 8 -1.272 -0.888 1.298 1.00 1.00 C ATOM 130 NE ARG A 8 -2.106 -2.041 1.631 1.00 1.00 N ATOM 131 CZ ARG A 8 -1.950 -2.704 2.775 1.00 1.00 C ATOM 132 NH1 ARG A 8 -1.034 -2.331 3.626 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.713 -3.728 3.043 1.00 1.00 N ATOM 0 H ARG A 8 1.793 -0.859 -1.593 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.730 -2.024 -2.669 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.239 -2.699 -0.492 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.470 -3.059 -0.634 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.642 -1.897 1.357 1.00 1.00 H new ATOM 0 HG3 ARG A 8 0.620 -0.478 0.330 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -1.051 -0.319 2.201 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -1.813 -0.222 0.626 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.823 -2.344 0.972 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.437 -1.531 3.415 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -0.915 -2.839 4.502 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -3.428 -4.020 2.376 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.595 -4.237 3.919 1.00 1.00 H new ATOM 147 N ARG A 9 0.035 0.901 -1.632 1.00 1.00 N ATOM 148 CA ARG A 9 -0.361 2.283 -1.473 1.00 1.00 C ATOM 149 C ARG A 9 -0.342 3.062 -2.808 1.00 1.00 C ATOM 150 O ARG A 9 -0.838 4.188 -2.849 1.00 1.00 O ATOM 151 CB ARG A 9 0.584 2.963 -0.470 1.00 1.00 C ATOM 152 CG ARG A 9 0.133 2.657 0.970 1.00 1.00 C ATOM 153 CD ARG A 9 1.284 2.911 1.966 1.00 1.00 C ATOM 154 NE ARG A 9 0.776 3.594 3.151 1.00 1.00 N ATOM 155 CZ ARG A 9 1.569 4.347 3.911 1.00 1.00 C ATOM 156 NH1 ARG A 9 2.832 4.479 3.606 1.00 1.00 N ATOM 157 NH2 ARG A 9 1.086 4.952 4.962 1.00 1.00 N ATOM 0 H ARG A 9 1.045 0.760 -1.641 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.388 2.293 -1.107 1.00 1.00 H new ATOM 0 HB2 ARG A 9 1.604 2.611 -0.623 1.00 1.00 H new ATOM 0 HB3 ARG A 9 0.590 4.040 -0.637 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.723 3.280 1.229 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.195 1.620 1.041 1.00 1.00 H new ATOM 0 HD2 ARG A 9 1.745 1.965 2.251 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.059 3.514 1.493 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.207 3.493 3.403 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.211 4.005 2.786 1.00 1.00 H new ATOM 0 HH12 ARG A 9 3.440 5.056 4.188 1.00 1.00 H new ATOM 0 HH21 ARG A 9 0.100 4.848 5.202 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.695 5.528 5.543 1.00 1.00 H new ATOM 171 N PRO A 10 0.194 2.532 -3.900 1.00 1.00 N ATOM 172 CA PRO A 10 0.210 3.281 -5.187 1.00 1.00 C ATOM 173 C PRO A 10 -1.184 3.764 -5.594 1.00 1.00 C ATOM 174 O PRO A 10 -2.182 3.091 -5.339 1.00 1.00 O ATOM 175 CB PRO A 10 0.757 2.273 -6.213 1.00 1.00 C ATOM 176 CG PRO A 10 1.540 1.309 -5.413 1.00 1.00 C ATOM 177 CD PRO A 10 0.842 1.216 -4.056 1.00 1.00 C ATOM 0 HA PRO A 10 0.817 4.184 -5.114 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.051 1.777 -6.750 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.380 2.766 -6.959 1.00 1.00 H new ATOM 0 HG2 PRO A 10 1.574 0.335 -5.901 1.00 1.00 H new ATOM 0 HG3 PRO A 10 2.571 1.644 -5.299 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.112 0.406 -4.037 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.553 1.023 -3.253 1.00 1.00 H new ATOM 185 N TYR A 11 -1.240 4.932 -6.226 1.00 1.00 N ATOM 186 CA TYR A 11 -2.515 5.491 -6.661 1.00 1.00 C ATOM 187 C TYR A 11 -3.184 4.567 -7.673 1.00 1.00 C ATOM 188 O TYR A 11 -4.315 4.806 -8.095 1.00 1.00 O ATOM 189 CB TYR A 11 -2.293 6.867 -7.294 1.00 1.00 C ATOM 190 CG TYR A 11 -1.685 7.799 -6.275 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.294 7.854 -6.118 1.00 1.00 C ATOM 192 CD2 TYR A 11 -2.510 8.609 -5.486 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.271 8.719 -5.173 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.945 9.475 -4.541 1.00 1.00 C ATOM 195 CZ TYR A 11 -0.555 9.530 -4.384 1.00 1.00 C ATOM 196 OH TYR A 11 0.000 10.383 -3.453 1.00 1.00 O ATOM 0 H TYR A 11 -0.426 5.505 -6.447 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.164 5.592 -5.791 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.636 6.779 -8.159 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.240 7.271 -7.652 1.00 1.00 H new ATOM 0 HD1 TYR A 11 0.343 7.229 -6.726 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.582 8.566 -5.606 1.00 1.00 H new ATOM 0 HE1 TYR A 11 1.343 8.761 -5.052 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.582 10.101 -3.933 1.00 1.00 H new ATOM 0 HH TYR A 11 -0.713 10.873 -2.993 1.00 1.00 H new ATOM 206 N ILE A 12 -2.477 3.507 -8.053 1.00 1.00 N ATOM 207 CA ILE A 12 -3.013 2.548 -9.015 1.00 1.00 C ATOM 208 C ILE A 12 -4.249 1.861 -8.444 1.00 1.00 C ATOM 209 O ILE A 12 -5.254 1.698 -9.135 1.00 1.00 O ATOM 210 CB ILE A 12 -1.952 1.496 -9.347 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.655 2.185 -9.802 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.468 0.571 -10.452 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.925 3.130 -10.983 1.00 1.00 C ATOM 0 H ILE A 12 -1.540 3.291 -7.714 1.00 1.00 H new ATOM 0 HA ILE A 12 -3.291 3.083 -9.923 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.744 0.905 -8.455 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.225 2.746 -8.972 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.079 1.433 -10.092 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.709 -0.176 -10.685 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.377 0.072 -10.114 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.686 1.157 -11.345 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.007 3.606 -11.288 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.332 2.561 -11.819 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.641 3.894 -10.681 1.00 1.00 H new ATOM 225 N LEU A 13 -4.165 1.457 -7.180 1.00 1.00 N ATOM 226 CA LEU A 13 -5.283 0.787 -6.527 1.00 1.00 C ATOM 227 C LEU A 13 -6.338 1.802 -6.102 1.00 1.00 C ATOM 228 O LEU A 13 -7.406 1.381 -5.688 1.00 1.00 O ATOM 229 CB LEU A 13 -4.787 0.025 -5.295 1.00 1.00 C ATOM 230 CG LEU A 13 -3.689 -0.967 -5.695 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.161 -1.664 -4.438 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.253 -2.016 -6.670 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.063 2.987 -6.198 1.00 1.00 O ATOM 0 H LEU A 13 -3.341 1.581 -6.592 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.727 0.088 -7.235 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.402 0.726 -4.555 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.616 -0.507 -4.829 1.00 1.00 H new ATOM 0 HG LEU A 13 -2.879 -0.429 -6.187 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.379 -2.371 -4.715 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -2.752 -0.920 -3.754 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.976 -2.197 -3.948 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.465 -2.716 -6.948 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.067 -2.559 -6.190 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.627 -1.518 -7.564 1.00 1.00 H new TER 245 LEU A 13