USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 109 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= -0.867 (180deg=-0.986) USER MOD Single : A 3 ASN : amide:sc= 0.728 K(o=0.73,f=-0.078) USER MOD Single : A 4 THR OG1 : rot -64:sc= 0.757 USER MOD Single : A 5 SER OG : rot 180:sc= -0.136 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= -0.191 (180deg=-0.333) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.883 -0.043 -0.330 1.00 0.00 N ATOM 2 CA MET A 1 2.851 0.066 -1.415 1.00 0.00 C ATOM 3 C MET A 1 3.880 -1.058 -1.341 1.00 0.00 C ATOM 4 O MET A 1 5.008 -0.910 -1.809 1.00 0.00 O ATOM 5 CB MET A 1 3.556 1.423 -1.364 1.00 0.00 C ATOM 6 CG MET A 1 2.600 2.600 -1.262 1.00 0.00 C ATOM 7 SD MET A 1 1.597 2.810 -2.746 1.00 0.00 S ATOM 8 CE MET A 1 1.575 4.596 -2.889 1.00 0.00 C ATOM 0 H1 MET A 1 1.109 0.634 -0.486 1.00 0.00 H new ATOM 0 H2 MET A 1 1.498 -1.009 -0.304 1.00 0.00 H new ATOM 0 H3 MET A 1 2.351 0.167 0.575 1.00 0.00 H new ATOM 0 HA MET A 1 2.312 -0.020 -2.359 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.233 1.440 -0.510 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.168 1.539 -2.258 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.945 2.458 -0.402 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.170 3.511 -1.081 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.991 4.884 -3.763 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.126 5.027 -1.994 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.595 4.965 -2.996 1.00 0.00 H new ATOM 18 N GLU A 2 3.482 -2.180 -0.750 1.00 0.00 N ATOM 19 CA GLU A 2 4.372 -3.328 -0.614 1.00 0.00 C ATOM 20 C GLU A 2 5.674 -2.929 0.074 1.00 0.00 C ATOM 21 O GLU A 2 6.730 -3.499 -0.195 1.00 0.00 O ATOM 22 CB GLU A 2 4.672 -3.933 -1.987 1.00 0.00 C ATOM 23 CG GLU A 2 3.435 -4.420 -2.722 1.00 0.00 C ATOM 24 CD GLU A 2 3.694 -4.678 -4.194 1.00 0.00 C ATOM 25 OE1 GLU A 2 3.476 -3.755 -5.006 1.00 0.00 O ATOM 26 OE2 GLU A 2 4.116 -5.804 -4.532 1.00 0.00 O ATOM 0 H GLU A 2 2.551 -2.319 -0.358 1.00 0.00 H new ATOM 0 HA GLU A 2 3.870 -4.074 0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.178 -3.188 -2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.363 -4.767 -1.864 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.076 -5.337 -2.254 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.642 -3.679 -2.621 1.00 0.00 H new ATOM 33 N ASN A 3 5.589 -1.944 0.963 1.00 0.00 N ATOM 34 CA ASN A 3 6.760 -1.467 1.690 1.00 0.00 C ATOM 35 C ASN A 3 6.369 -0.947 3.070 1.00 0.00 C ATOM 36 O ASN A 3 5.199 -0.988 3.453 1.00 0.00 O ATOM 37 CB ASN A 3 7.463 -0.364 0.897 1.00 0.00 C ATOM 38 CG ASN A 3 8.320 -0.915 -0.226 1.00 0.00 C ATOM 39 OD1 ASN A 3 9.443 -1.367 -0.001 1.00 0.00 O ATOM 40 ND2 ASN A 3 7.793 -0.881 -1.445 1.00 0.00 N ATOM 0 H ASN A 3 4.722 -1.461 1.197 1.00 0.00 H new ATOM 0 HA ASN A 3 7.444 -2.306 1.818 1.00 0.00 H new ATOM 0 HB2 ASN A 3 6.717 0.313 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.086 0.223 1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.323 -1.238 -2.240 1.00 0.00 H new ATOM 0 HD22 ASN A 3 6.858 -0.497 -1.586 1.00 0.00 H new ATOM 47 N THR A 4 7.356 -0.457 3.813 1.00 0.00 N ATOM 48 CA THR A 4 7.117 0.071 5.150 1.00 0.00 C ATOM 49 C THR A 4 7.701 1.470 5.301 1.00 0.00 C ATOM 50 O THR A 4 8.669 1.674 6.034 1.00 0.00 O ATOM 51 CB THR A 4 7.721 -0.845 6.232 1.00 0.00 C ATOM 52 OG1 THR A 4 7.647 -0.206 7.511 1.00 0.00 O ATOM 53 CG2 THR A 4 9.169 -1.181 5.909 1.00 0.00 C ATOM 0 H THR A 4 8.329 -0.415 3.511 1.00 0.00 H new ATOM 0 HA THR A 4 6.036 0.115 5.284 1.00 0.00 H new ATOM 0 HB THR A 4 7.147 -1.771 6.256 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.199 0.603 7.505 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.574 -1.828 6.687 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.218 -1.693 4.948 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.754 -0.262 5.861 1.00 0.00 H new ATOM 61 N SER A 5 7.106 2.433 4.604 1.00 0.00 N ATOM 62 CA SER A 5 7.570 3.815 4.659 1.00 0.00 C ATOM 63 C SER A 5 6.457 4.778 4.256 1.00 0.00 C ATOM 64 O SER A 5 6.128 5.707 4.994 1.00 0.00 O ATOM 65 CB SER A 5 8.780 4.005 3.743 1.00 0.00 C ATOM 66 OG SER A 5 8.471 3.646 2.408 1.00 0.00 O ATOM 0 H SER A 5 6.302 2.282 3.995 1.00 0.00 H new ATOM 0 HA SER A 5 7.862 4.034 5.686 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.106 5.045 3.777 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.611 3.398 4.103 1.00 0.00 H new ATOM 0 HG SER A 5 9.260 3.778 1.843 1.00 0.00 H new ATOM 72 N ILE A 6 5.881 4.548 3.081 1.00 0.00 N ATOM 73 CA ILE A 6 4.804 5.393 2.580 1.00 0.00 C ATOM 74 C ILE A 6 3.463 4.993 3.186 1.00 0.00 C ATOM 75 O ILE A 6 2.725 5.834 3.699 1.00 0.00 O ATOM 76 CB ILE A 6 4.703 5.325 1.045 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.076 5.555 0.410 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.699 6.348 0.535 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.648 6.927 0.688 1.00 0.00 C ATOM 0 H ILE A 6 6.142 3.784 2.458 1.00 0.00 H new ATOM 0 HA ILE A 6 5.042 6.415 2.875 1.00 0.00 H new ATOM 0 HB ILE A 6 4.356 4.331 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.769 4.800 0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.997 5.415 -0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.639 6.288 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.719 6.142 0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.019 7.348 0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.622 7.019 0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.975 7.688 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.760 7.063 1.764 1.00 0.00 H new ATOM 91 N THR A 7 3.155 3.701 3.124 1.00 0.00 N ATOM 92 CA THR A 7 1.903 3.188 3.666 1.00 0.00 C ATOM 93 C THR A 7 1.796 3.466 5.161 1.00 0.00 C ATOM 94 O THR A 7 0.702 3.674 5.687 1.00 0.00 O ATOM 95 CB THR A 7 1.767 1.672 3.427 1.00 0.00 C ATOM 96 OG1 THR A 7 0.479 1.221 3.861 1.00 0.00 O ATOM 97 CG2 THR A 7 2.854 0.908 4.169 1.00 0.00 C ATOM 0 H THR A 7 3.755 2.991 2.704 1.00 0.00 H new ATOM 0 HA THR A 7 1.098 3.705 3.144 1.00 0.00 H new ATOM 0 HB THR A 7 1.876 1.483 2.359 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.400 0.257 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.738 -0.160 3.985 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.833 1.233 3.816 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.771 1.104 5.238 1.00 0.00 H new ATOM 105 N ILE A 8 2.938 3.471 5.840 1.00 0.00 N ATOM 106 CA ILE A 8 2.972 3.726 7.275 1.00 0.00 C ATOM 107 C ILE A 8 2.968 5.223 7.567 1.00 0.00 C ATOM 108 O ILE A 8 2.405 5.668 8.566 1.00 0.00 O ATOM 109 CB ILE A 8 4.211 3.090 7.931 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.491 3.694 7.349 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.197 1.581 7.739 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.027 4.860 8.149 1.00 0.00 C ATOM 0 H ILE A 8 3.852 3.301 5.420 1.00 0.00 H new ATOM 0 HA ILE A 8 2.075 3.273 7.697 1.00 0.00 H new ATOM 0 HB ILE A 8 4.185 3.301 9.000 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.256 2.920 7.294 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.296 4.023 6.328 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.079 1.146 8.208 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.300 1.164 8.197 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.202 1.350 6.674 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.935 5.238 7.678 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.279 5.652 8.183 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.254 4.532 9.163 1.00 0.00 H new ATOM 124 N GLU A 9 3.598 5.994 6.686 1.00 0.00 N ATOM 125 CA GLU A 9 3.666 7.441 6.850 1.00 0.00 C ATOM 126 C GLU A 9 2.281 8.069 6.723 1.00 0.00 C ATOM 127 O GLU A 9 1.981 9.073 7.369 1.00 0.00 O ATOM 128 CB GLU A 9 4.611 8.050 5.812 1.00 0.00 C ATOM 129 CG GLU A 9 4.578 9.569 5.775 1.00 0.00 C ATOM 130 CD GLU A 9 5.910 10.172 5.374 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.534 10.846 6.220 1.00 0.00 O ATOM 132 OE2 GLU A 9 6.328 9.971 4.215 1.00 0.00 O ATOM 0 H GLU A 9 4.068 5.641 5.852 1.00 0.00 H new ATOM 0 HA GLU A 9 4.050 7.650 7.848 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.629 7.722 6.023 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.350 7.665 4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.810 9.895 5.074 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.294 9.946 6.757 1.00 0.00 H new ATOM 139 N PHE A 10 1.441 7.470 5.885 1.00 0.00 N ATOM 140 CA PHE A 10 0.088 7.970 5.672 1.00 0.00 C ATOM 141 C PHE A 10 -0.859 7.453 6.750 1.00 0.00 C ATOM 142 O PHE A 10 -1.682 8.201 7.279 1.00 0.00 O ATOM 143 CB PHE A 10 -0.419 7.555 4.289 1.00 0.00 C ATOM 144 CG PHE A 10 -0.128 8.564 3.215 1.00 0.00 C ATOM 145 CD1 PHE A 10 -1.029 9.578 2.936 1.00 0.00 C ATOM 146 CD2 PHE A 10 1.048 8.497 2.485 1.00 0.00 C ATOM 147 CE1 PHE A 10 -0.763 10.509 1.949 1.00 0.00 C ATOM 148 CE2 PHE A 10 1.319 9.425 1.497 1.00 0.00 C ATOM 149 CZ PHE A 10 0.412 10.431 1.228 1.00 0.00 C ATOM 0 H PHE A 10 1.674 6.638 5.343 1.00 0.00 H new ATOM 0 HA PHE A 10 0.116 9.058 5.730 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.036 6.603 4.015 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.495 7.391 4.340 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.950 9.642 3.496 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.760 7.711 2.690 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.473 11.296 1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.240 9.363 0.936 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.621 11.156 0.455 1.00 0.00 H new ATOM 159 N SER A 11 -0.737 6.169 7.071 1.00 0.00 N ATOM 160 CA SER A 11 -1.585 5.550 8.083 1.00 0.00 C ATOM 161 C SER A 11 -1.291 6.127 9.464 1.00 0.00 C ATOM 162 O SER A 11 -2.156 6.139 10.341 1.00 0.00 O ATOM 163 CB SER A 11 -1.376 4.034 8.096 1.00 0.00 C ATOM 164 OG SER A 11 -1.619 3.497 9.384 1.00 0.00 O ATOM 0 H SER A 11 -0.059 5.537 6.645 1.00 0.00 H new ATOM 0 HA SER A 11 -2.624 5.764 7.832 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.042 3.566 7.372 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.357 3.802 7.788 1.00 0.00 H new ATOM 0 HG SER A 11 -1.480 2.527 9.366 1.00 0.00 H new ATOM 170 N SER A 12 -0.065 6.604 9.651 1.00 0.00 N ATOM 171 CA SER A 12 0.345 7.180 10.927 1.00 0.00 C ATOM 172 C SER A 12 -0.111 8.631 11.040 1.00 0.00 C ATOM 173 O SER A 12 -0.749 9.019 12.019 1.00 0.00 O ATOM 174 CB SER A 12 1.865 7.098 11.082 1.00 0.00 C ATOM 175 OG SER A 12 2.278 7.614 12.335 1.00 0.00 O ATOM 0 H SER A 12 0.662 6.603 8.936 1.00 0.00 H new ATOM 0 HA SER A 12 -0.127 6.606 11.725 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.188 6.061 10.988 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.346 7.656 10.279 1.00 0.00 H new ATOM 0 HG SER A 12 3.253 7.549 12.410 1.00 0.00 H new ATOM 181 N LYS A 13 0.220 9.429 10.031 1.00 0.00 N ATOM 182 CA LYS A 13 -0.156 10.838 10.014 1.00 0.00 C ATOM 183 C LYS A 13 -1.652 11.005 10.260 1.00 0.00 C ATOM 184 O LYS A 13 -2.076 11.917 10.971 1.00 0.00 O ATOM 185 CB LYS A 13 0.225 11.472 8.674 1.00 0.00 C ATOM 186 CG LYS A 13 1.653 11.987 8.630 1.00 0.00 C ATOM 187 CD LYS A 13 1.781 13.201 7.724 1.00 0.00 C ATOM 188 CE LYS A 13 1.395 12.869 6.290 1.00 0.00 C ATOM 189 NZ LYS A 13 2.276 11.818 5.708 1.00 0.00 N ATOM 0 H LYS A 13 0.748 9.124 9.214 1.00 0.00 H new ATOM 0 HA LYS A 13 0.384 11.342 10.815 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.088 10.736 7.881 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.457 12.297 8.465 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.978 12.248 9.637 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.315 11.197 8.276 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.144 14.003 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.807 13.569 7.750 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.359 12.531 6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.453 13.771 5.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.083 11.728 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.272 12.082 5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.089 10.909 6.178 1.00 0.00 H new ATOM 203 N PHE A 14 -2.447 10.119 9.669 1.00 0.00 N ATOM 204 CA PHE A 14 -3.896 10.168 9.825 1.00 0.00 C ATOM 205 C PHE A 14 -4.442 8.813 10.265 1.00 0.00 C ATOM 206 O PHE A 14 -5.039 8.691 11.334 1.00 0.00 O ATOM 207 CB PHE A 14 -4.557 10.596 8.514 1.00 0.00 C ATOM 208 CG PHE A 14 -6.058 10.626 8.580 1.00 0.00 C ATOM 209 CD1 PHE A 14 -6.809 9.604 8.024 1.00 0.00 C ATOM 210 CD2 PHE A 14 -6.716 11.677 9.198 1.00 0.00 C ATOM 211 CE1 PHE A 14 -8.190 9.628 8.084 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.096 11.707 9.262 1.00 0.00 C ATOM 213 CZ PHE A 14 -8.834 10.681 8.703 1.00 0.00 C ATOM 0 H PHE A 14 -2.112 9.358 9.078 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.129 10.901 10.597 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.194 11.586 8.240 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.250 9.913 7.722 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.310 8.779 7.538 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.144 12.482 9.635 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.764 8.824 7.647 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.597 12.531 9.748 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.913 10.703 8.750 1.00 0.00 H new TER 223 PHE A 14