USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.152 0.840 -1.251 1.00 0.00 N ATOM 54 CA MET A 4 8.789 0.290 -1.473 1.00 0.00 C ATOM 55 C MET A 4 8.492 -0.960 -0.548 1.00 0.00 C ATOM 56 O MET A 4 7.703 -1.833 -0.901 1.00 0.00 O ATOM 57 CB MET A 4 8.581 -0.040 -2.981 1.00 0.00 C ATOM 58 CG MET A 4 9.035 1.022 -4.004 1.00 0.00 C ATOM 59 SD MET A 4 8.325 0.690 -5.639 1.00 0.00 S ATOM 60 CE MET A 4 9.473 -0.538 -6.299 1.00 0.00 C ATOM 0 HA MET A 4 8.067 1.055 -1.189 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.110 -0.968 -3.200 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.520 -0.232 -3.142 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.731 2.012 -3.665 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.123 1.028 -4.070 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.156 -0.831 -7.300 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.475 -0.111 -6.346 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.482 -1.414 -5.650 1.00 0.00 H new ATOM 70 N LEU A 5 9.092 -1.032 0.661 1.00 0.00 N ATOM 71 CA LEU A 5 8.895 -2.101 1.663 1.00 0.00 C ATOM 72 C LEU A 5 7.592 -1.787 2.456 1.00 0.00 C ATOM 73 O LEU A 5 6.625 -2.551 2.406 1.00 0.00 O ATOM 74 CB LEU A 5 10.219 -2.410 2.403 1.00 0.00 C ATOM 75 CG LEU A 5 10.724 -1.361 3.412 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.275 -1.644 4.855 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.244 -1.286 3.339 1.00 0.00 C ATOM 0 H LEU A 5 9.751 -0.320 0.977 1.00 0.00 H new ATOM 0 HA LEU A 5 8.689 -3.085 1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.098 -3.356 2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.997 -2.560 1.655 1.00 0.00 H new ATOM 0 HG LEU A 5 10.281 -0.404 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.664 -0.869 5.516 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.186 -1.649 4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.657 -2.615 5.171 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.606 -0.545 4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.668 -2.260 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.546 -0.999 2.332 1.00 0.00 H new ATOM 89 N LYS A 6 7.593 -0.627 3.139 1.00 0.00 N ATOM 90 CA LYS A 6 6.461 -0.084 3.908 1.00 0.00 C ATOM 91 C LYS A 6 5.505 0.700 2.959 1.00 0.00 C ATOM 92 O LYS A 6 4.292 0.616 3.149 1.00 0.00 O ATOM 93 CB LYS A 6 7.021 0.773 5.075 1.00 0.00 C ATOM 94 CG LYS A 6 5.973 1.158 6.141 1.00 0.00 C ATOM 95 CD LYS A 6 6.567 1.981 7.300 1.00 0.00 C ATOM 96 CE LYS A 6 5.515 2.356 8.360 1.00 0.00 C ATOM 97 NZ LYS A 6 6.109 3.141 9.457 1.00 0.00 N ATOM 0 H LYS A 6 8.413 -0.021 3.171 1.00 0.00 H new ATOM 0 HA LYS A 6 5.862 -0.881 4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.829 0.224 5.558 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.456 1.684 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.175 1.730 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.520 0.251 6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.367 1.411 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.016 2.891 6.902 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.715 2.930 7.893 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.064 1.449 8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.373 3.377 10.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.856 2.583 9.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.518 4.018 9.075 1.00 0.00 H new ATOM 110 N GLU A 7 6.031 1.459 1.963 1.00 0.00 N ATOM 111 CA GLU A 7 5.208 2.199 0.968 1.00 0.00 C ATOM 112 C GLU A 7 4.360 1.237 0.093 1.00 0.00 C ATOM 113 O GLU A 7 3.225 1.614 -0.205 1.00 0.00 O ATOM 114 CB GLU A 7 6.062 3.194 0.142 1.00 0.00 C ATOM 115 CG GLU A 7 6.583 4.404 0.950 1.00 0.00 C ATOM 116 CD GLU A 7 7.540 5.301 0.162 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.739 5.392 0.417 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.905 5.996 -0.836 1.00 0.00 O ATOM 0 H GLU A 7 7.035 1.576 1.826 1.00 0.00 H new ATOM 0 HA GLU A 7 4.491 2.809 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.913 2.661 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.466 3.559 -0.695 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.734 4.999 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.091 4.042 1.844 1.00 0.00 H new ATOM 126 N ASN A 8 4.858 0.045 -0.336 1.00 0.00 N ATOM 127 CA ASN A 8 4.013 -0.915 -1.116 1.00 0.00 C ATOM 128 C ASN A 8 2.837 -1.448 -0.231 1.00 0.00 C ATOM 129 O ASN A 8 1.693 -1.485 -0.685 1.00 0.00 O ATOM 130 CB ASN A 8 4.838 -2.110 -1.651 1.00 0.00 C ATOM 131 CG ASN A 8 4.111 -3.070 -2.617 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.626 -4.129 -2.219 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.018 -2.723 -3.893 1.00 0.00 N ATOM 0 H ASN A 8 5.812 -0.272 -0.164 1.00 0.00 H new ATOM 0 HA ASN A 8 3.613 -0.370 -1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.719 -1.717 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.194 -2.688 -0.798 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.541 -3.336 -4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.423 -1.843 -4.213 1.00 0.00 H new ATOM 140 N VAL A 9 3.144 -1.852 1.019 1.00 0.00 N ATOM 141 CA VAL A 9 2.169 -2.331 2.023 1.00 0.00 C ATOM 142 C VAL A 9 1.108 -1.234 2.460 1.00 0.00 C ATOM 143 O VAL A 9 0.073 -1.575 3.030 1.00 0.00 O ATOM 144 CB VAL A 9 3.059 -3.047 3.110 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.094 -2.394 4.510 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.668 -4.526 3.236 1.00 0.00 C ATOM 0 H VAL A 9 4.102 -1.854 1.368 1.00 0.00 H new ATOM 0 HA VAL A 9 1.448 -3.059 1.652 1.00 0.00 H new ATOM 0 HB VAL A 9 4.074 -2.936 2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.738 -2.977 5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.483 -1.379 4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.086 -2.364 4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.292 -5.004 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.621 -4.602 3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.812 -5.023 2.277 1.00 0.00 H new ATOM 156 N ASP A 10 1.402 0.064 2.213 1.00 0.00 N ATOM 157 CA ASP A 10 0.548 1.229 2.468 1.00 0.00 C ATOM 158 C ASP A 10 -0.322 1.466 1.180 1.00 0.00 C ATOM 159 O ASP A 10 -1.476 1.847 1.324 1.00 0.00 O ATOM 160 CB ASP A 10 1.418 2.454 2.821 1.00 0.00 C ATOM 161 CG ASP A 10 0.681 3.549 3.604 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.652 3.598 4.833 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.063 4.454 2.778 1.00 0.00 O ATOM 0 H ASP A 10 2.298 0.333 1.806 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.112 1.062 3.319 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.275 2.120 3.406 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.810 2.884 1.899 1.00 0.00 H new ATOM 169 N TYR A 11 0.240 1.268 -0.043 1.00 0.00 N ATOM 170 CA TYR A 11 -0.439 1.392 -1.355 1.00 0.00 C ATOM 171 C TYR A 11 -1.557 0.331 -1.610 1.00 0.00 C ATOM 172 O TYR A 11 -2.614 0.684 -2.137 1.00 0.00 O ATOM 173 CB TYR A 11 0.630 1.370 -2.474 1.00 0.00 C ATOM 174 CG TYR A 11 0.144 2.036 -3.771 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.198 3.427 -3.903 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.440 1.269 -4.786 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.277 4.040 -5.061 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.914 1.884 -5.943 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.827 3.268 -6.084 1.00 0.00 C ATOM 180 OH TYR A 11 -1.306 3.874 -7.218 1.00 0.00 O ATOM 0 H TYR A 11 1.221 1.006 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.970 2.344 -1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.528 1.879 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.910 0.338 -2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.609 4.028 -3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.523 0.198 -4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.219 5.113 -5.166 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.349 1.288 -6.731 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.654 3.193 -7.831 1.00 0.00 H new ATOM 190 N ILE A 12 -1.295 -0.959 -1.293 1.00 0.00 N ATOM 191 CA ILE A 12 -2.271 -2.081 -1.422 1.00 0.00 C ATOM 192 C ILE A 12 -3.415 -1.813 -0.396 1.00 0.00 C ATOM 193 O ILE A 12 -4.586 -1.814 -0.789 1.00 0.00 O ATOM 194 CB ILE A 12 -1.573 -3.485 -1.425 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.962 -3.896 -2.803 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.480 -4.655 -0.961 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.203 -3.050 -3.337 1.00 0.00 C ATOM 0 H ILE A 12 -0.389 -1.260 -0.935 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.752 -2.118 -2.399 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.775 -3.333 -0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.622 -4.929 -2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.760 -3.877 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.917 -5.587 -0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.818 -4.471 0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.344 -4.729 -1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.529 -3.446 -4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.124 -2.018 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.032 -3.085 -2.630 1.00 0.00 H new ATOM 209 N GLN A 13 -3.065 -1.573 0.890 1.00 0.00 N ATOM 210 CA GLN A 13 -4.038 -1.229 1.949 1.00 0.00 C ATOM 211 C GLN A 13 -4.806 0.100 1.610 1.00 0.00 C ATOM 212 O GLN A 13 -5.969 0.218 2.004 1.00 0.00 O ATOM 213 CB GLN A 13 -3.396 -1.221 3.345 1.00 0.00 C ATOM 214 CG GLN A 13 -2.886 -2.588 3.865 1.00 0.00 C ATOM 215 CD GLN A 13 -2.310 -2.537 5.294 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.915 -1.991 6.217 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.147 -3.130 5.520 1.00 0.00 N ATOM 0 H GLN A 13 -2.101 -1.613 1.220 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.789 -2.019 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.559 -0.523 3.334 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.125 -0.833 4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.707 -3.304 3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.118 -2.960 3.187 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.647 -3.582 4.754 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.751 -3.135 6.460 1.00 0.00 H new ATOM 226 N LYS A 14 -4.187 1.073 0.880 1.00 0.00 N ATOM 227 CA LYS A 14 -4.863 2.330 0.465 1.00 0.00 C ATOM 228 C LYS A 14 -5.958 2.064 -0.624 1.00 0.00 C ATOM 229 O LYS A 14 -7.092 2.519 -0.455 1.00 0.00 O ATOM 230 CB LYS A 14 -3.815 3.394 0.037 1.00 0.00 C ATOM 231 CG LYS A 14 -4.381 4.773 -0.372 1.00 0.00 C ATOM 232 CD LYS A 14 -3.315 5.828 -0.737 1.00 0.00 C ATOM 233 CE LYS A 14 -2.555 5.546 -2.050 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.597 6.622 -2.362 1.00 0.00 N ATOM 0 H LYS A 14 -3.218 1.006 0.568 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.397 2.740 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.116 3.540 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.242 2.995 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.046 4.639 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.988 5.159 0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.798 6.802 -0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.594 5.894 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.024 4.598 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.267 5.443 -2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.104 6.401 -3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.107 7.522 -2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.903 6.703 -1.592 1.00 0.00 H new