USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 119 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.22 K(o=-0.22,f=-1.3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 159:sc= -0.132 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.384 K(o=-0.38,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 11.036 3.373 -2.587 1.00 51.14 N ATOM 53 CA SER A 5 12.173 4.098 -3.144 1.00 32.31 C ATOM 54 C SER A 5 12.156 5.558 -2.701 1.00 4.00 C ATOM 55 O SER A 5 13.205 6.170 -2.499 1.00 12.40 O ATOM 56 CB SER A 5 12.158 4.016 -4.671 1.00 43.22 C ATOM 57 OG SER A 5 13.400 3.548 -5.169 1.00 74.42 O ATOM 0 HA SER A 5 13.086 3.634 -2.771 1.00 32.31 H new ATOM 0 HB2 SER A 5 11.358 3.350 -4.995 1.00 43.22 H new ATOM 0 HB3 SER A 5 11.942 4.999 -5.089 1.00 43.22 H new ATOM 0 HG SER A 5 13.364 3.503 -6.147 1.00 74.42 H new ATOM 63 N PHE A 6 10.956 6.111 -2.553 1.00 21.44 N ATOM 64 CA PHE A 6 10.801 7.499 -2.136 1.00 21.02 C ATOM 65 C PHE A 6 11.152 7.666 -0.660 1.00 54.33 C ATOM 66 O PHE A 6 11.767 8.656 -0.267 1.00 50.11 O ATOM 67 CB PHE A 6 9.367 7.972 -2.387 1.00 55.11 C ATOM 68 CG PHE A 6 9.263 9.442 -2.677 1.00 34.30 C ATOM 69 CD1 PHE A 6 9.105 10.355 -1.648 1.00 53.22 C ATOM 70 CD2 PHE A 6 9.323 9.910 -3.980 1.00 71.13 C ATOM 71 CE1 PHE A 6 9.009 11.709 -1.912 1.00 2.21 C ATOM 72 CE2 PHE A 6 9.228 11.262 -4.250 1.00 20.43 C ATOM 73 CZ PHE A 6 9.070 12.162 -3.215 1.00 64.52 C ATOM 0 H PHE A 6 10.078 5.619 -2.716 1.00 21.44 H new ATOM 0 HA PHE A 6 11.486 8.108 -2.726 1.00 21.02 H new ATOM 0 HB2 PHE A 6 8.950 7.414 -3.226 1.00 55.11 H new ATOM 0 HB3 PHE A 6 8.758 7.738 -1.514 1.00 55.11 H new ATOM 0 HD1 PHE A 6 9.056 10.006 -0.627 1.00 53.22 H new ATOM 0 HD2 PHE A 6 9.445 9.210 -4.794 1.00 71.13 H new ATOM 0 HE1 PHE A 6 8.887 12.411 -1.100 1.00 2.21 H new ATOM 0 HE2 PHE A 6 9.277 11.614 -5.270 1.00 20.43 H new ATOM 0 HZ PHE A 6 8.994 13.219 -3.424 1.00 64.52 H new ATOM 83 N GLU A 7 10.755 6.690 0.151 1.00 2.45 N ATOM 84 CA GLU A 7 11.027 6.730 1.583 1.00 2.34 C ATOM 85 C GLU A 7 12.506 6.480 1.863 1.00 23.12 C ATOM 86 O GLU A 7 13.035 6.911 2.887 1.00 25.12 O ATOM 87 CB GLU A 7 10.176 5.690 2.315 1.00 52.24 C ATOM 88 CG GLU A 7 8.891 6.256 2.896 1.00 54.23 C ATOM 89 CD GLU A 7 8.082 5.215 3.645 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.611 4.642 4.620 1.00 12.41 O ATOM 91 OE2 GLU A 7 6.920 4.973 3.257 1.00 13.12 O1- ATOM 0 H GLU A 7 10.245 5.863 -0.159 1.00 2.45 H new ATOM 0 HA GLU A 7 10.768 7.724 1.948 1.00 2.34 H new ATOM 0 HB2 GLU A 7 9.929 4.884 1.624 1.00 52.24 H new ATOM 0 HB3 GLU A 7 10.766 5.251 3.119 1.00 52.24 H new ATOM 0 HG2 GLU A 7 9.132 7.078 3.570 1.00 54.23 H new ATOM 0 HG3 GLU A 7 8.285 6.672 2.091 1.00 54.23 H new ATOM 98 N GLU A 8 13.167 5.781 0.945 1.00 52.21 N ATOM 99 CA GLU A 8 14.584 5.473 1.095 1.00 2.14 C ATOM 100 C GLU A 8 15.445 6.671 0.703 1.00 41.12 C ATOM 101 O GLU A 8 16.516 6.857 1.279 1.00 14.14 O ATOM 102 CB GLU A 8 14.959 4.261 0.239 1.00 33.22 C ATOM 103 CG GLU A 8 15.312 3.028 1.053 1.00 32.21 C ATOM 104 CD GLU A 8 16.594 2.367 0.584 1.00 34.50 C ATOM 105 OE1 GLU A 8 16.819 2.312 -0.643 1.00 63.23 O1- ATOM 106 OE2 GLU A 8 17.371 1.904 1.444 1.00 64.13 O ATOM 0 H GLU A 8 12.744 5.418 0.091 1.00 52.21 H new ATOM 0 HA GLU A 8 14.770 5.240 2.143 1.00 2.14 H new ATOM 0 HB2 GLU A 8 14.127 4.023 -0.423 1.00 33.22 H new ATOM 0 HB3 GLU A 8 15.806 4.522 -0.395 1.00 33.22 H new ATOM 0 HG2 GLU A 8 15.414 3.307 2.102 1.00 32.21 H new ATOM 0 HG3 GLU A 8 14.494 2.310 0.992 1.00 32.21 H new ATOM 133 N TYR A 10 14.394 9.411 1.043 1.00 4.51 N ATOM 134 CA TYR A 10 13.881 10.265 2.107 1.00 72.41 C ATOM 135 C TYR A 10 14.594 9.981 3.425 1.00 3.43 C ATOM 136 O TYR A 10 14.399 10.688 4.415 1.00 44.45 O ATOM 137 CB TYR A 10 12.375 10.058 2.274 1.00 25.42 C ATOM 138 CG TYR A 10 11.755 10.944 3.332 1.00 11.52 C ATOM 139 CD1 TYR A 10 11.902 12.325 3.281 1.00 72.52 C ATOM 140 CD2 TYR A 10 11.025 10.401 4.381 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.338 13.138 4.245 1.00 51.21 C ATOM 142 CE2 TYR A 10 10.457 11.206 5.349 1.00 61.43 C ATOM 143 CZ TYR A 10 10.617 12.575 5.277 1.00 74.31 C ATOM 144 OH TYR A 10 10.053 13.381 6.239 1.00 73.44 O ATOM 0 HA TYR A 10 14.070 11.302 1.829 1.00 72.41 H new ATOM 0 HB2 TYR A 10 11.883 10.247 1.320 1.00 25.42 H new ATOM 0 HB3 TYR A 10 12.186 9.015 2.529 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.466 12.770 2.475 1.00 72.52 H new ATOM 0 HD2 TYR A 10 10.899 9.330 4.441 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.461 14.210 4.191 1.00 51.21 H new ATOM 0 HE2 TYR A 10 9.891 10.767 6.157 1.00 61.43 H new ATOM 0 HH TYR A 10 9.579 12.827 6.893 1.00 73.44 H new ATOM 154 N ARG A 11 15.422 8.941 3.431 1.00 51.35 N ATOM 155 CA ARG A 11 16.165 8.562 4.626 1.00 63.33 C ATOM 156 C ARG A 11 17.639 8.337 4.302 1.00 1.32 C ATOM 157 O ARG A 11 18.423 7.952 5.168 1.00 44.11 O ATOM 158 CB ARG A 11 15.569 7.295 5.243 1.00 53.45 C ATOM 159 CG ARG A 11 15.729 7.219 6.752 1.00 52.13 C ATOM 160 CD ARG A 11 14.384 7.085 7.449 1.00 63.34 C ATOM 161 NE ARG A 11 13.622 8.330 7.412 1.00 41.52 N ATOM 162 CZ ARG A 11 13.880 9.374 8.191 1.00 31.41 C ATOM 163 NH1 ARG A 11 14.877 9.323 9.065 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 13.142 10.472 8.098 1.00 54.13 N ATOM 0 H ARG A 11 15.595 8.346 2.621 1.00 51.35 H new ATOM 0 HA ARG A 11 16.089 9.379 5.344 1.00 63.33 H new ATOM 0 HB2 ARG A 11 14.509 7.245 4.996 1.00 53.45 H new ATOM 0 HB3 ARG A 11 16.043 6.424 4.792 1.00 53.45 H new ATOM 0 HG2 ARG A 11 16.360 6.368 7.010 1.00 52.13 H new ATOM 0 HG3 ARG A 11 16.238 8.114 7.110 1.00 52.13 H new ATOM 0 HD2 ARG A 11 13.807 6.292 6.973 1.00 63.34 H new ATOM 0 HD3 ARG A 11 14.541 6.787 8.486 1.00 63.34 H new ATOM 0 HE ARG A 11 12.848 8.402 6.751 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.447 8.481 9.140 1.00 41.22 H new ATOM 0 HH12 ARG A 11 15.073 10.126 9.662 1.00 41.22 H new ATOM 0 HH21 ARG A 11 12.375 10.516 7.427 1.00 54.13 H new ATOM 0 HH22 ARG A 11 13.342 11.273 8.697 1.00 54.13 H new ATOM 178 N ASN A 12 18.008 8.581 3.049 1.00 71.41 N ATOM 179 CA ASN A 12 19.387 8.404 2.610 1.00 4.45 C ATOM 180 C ASN A 12 19.891 9.647 1.883 1.00 12.30 C ATOM 181 O ASN A 12 21.084 9.939 1.944 1.00 31.22 O ATOM 182 CB ASN A 12 19.501 7.183 1.694 1.00 53.30 C ATOM 183 CG ASN A 12 20.795 6.421 1.903 1.00 24.40 C ATOM 184 OD1 ASN A 12 21.315 6.353 3.017 1.00 23.44 O ATOM 185 ND2 ASN A 12 21.321 5.843 0.830 1.00 15.33 N ATOM 0 H ASN A 12 17.371 8.902 2.320 1.00 71.41 H new ATOM 0 HA ASN A 12 20.005 8.246 3.494 1.00 4.45 H new ATOM 0 HB2 ASN A 12 18.657 6.517 1.875 1.00 53.30 H new ATOM 0 HB3 ASN A 12 19.436 7.505 0.655 1.00 53.30 H new ATOM 0 HD21 ASN A 12 22.191 5.316 0.909 1.00 15.33 H new ATOM 0 HD22 ASN A 12 20.855 5.926 -0.074 1.00 15.33 H new ATOM 212 N TYR A 14 17.859 12.592 1.946 1.00 55.20 N ATOM 213 CA TYR A 14 17.301 13.546 2.898 1.00 60.40 C ATOM 214 C TYR A 14 18.078 13.525 4.210 1.00 64.30 C ATOM 215 O TYR A 14 18.197 14.543 4.893 1.00 13.10 O ATOM 216 CB TYR A 14 15.827 13.233 3.160 1.00 14.01 C ATOM 217 CG TYR A 14 14.949 14.463 3.225 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.751 15.260 2.104 1.00 61.33 C ATOM 219 CD2 TYR A 14 14.317 14.827 4.408 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.951 16.384 2.160 1.00 74.34 C ATOM 221 CE2 TYR A 14 13.514 15.950 4.472 1.00 54.41 C ATOM 222 CZ TYR A 14 13.334 16.725 3.346 1.00 25.14 C ATOM 223 OH TYR A 14 12.535 17.844 3.405 1.00 44.30 O ATOM 0 HA TYR A 14 17.383 14.543 2.465 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.458 12.575 2.373 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.742 12.686 4.099 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.231 14.996 1.173 1.00 61.33 H new ATOM 0 HD2 TYR A 14 14.456 14.222 5.292 1.00 52.21 H new ATOM 0 HE1 TYR A 14 13.809 16.993 1.280 1.00 74.34 H new ATOM 0 HE2 TYR A 14 13.030 16.219 5.399 1.00 54.41 H new ATOM 0 HH TYR A 14 12.175 17.942 4.311 1.00 44.30 H new ATOM 233 N THR A 15 18.606 12.356 4.559 1.00 1.21 N ATOM 234 CA THR A 15 19.372 12.199 5.789 1.00 54.32 C ATOM 235 C THR A 15 20.781 12.758 5.634 1.00 44.11 C ATOM 236 O THR A 15 21.441 13.085 6.621 1.00 53.11 O ATOM 237 CB THR A 15 19.462 10.720 6.210 1.00 53.12 C ATOM 238 OG1 THR A 15 18.149 10.196 6.440 1.00 35.51 O ATOM 239 CG2 THR A 15 20.303 10.566 7.469 1.00 72.31 C ATOM 0 H THR A 15 18.517 11.503 4.006 1.00 1.21 H new ATOM 0 HA THR A 15 18.845 12.758 6.563 1.00 54.32 H new ATOM 0 HB THR A 15 19.939 10.163 5.403 1.00 53.12 H new ATOM 0 HG1 THR A 15 18.170 9.219 6.369 1.00 35.51 H new ATOM 0 HG21 THR A 15 20.352 9.513 7.747 1.00 72.31 H new ATOM 0 HG22 THR A 15 21.310 10.939 7.282 1.00 72.31 H new ATOM 0 HG23 THR A 15 19.850 11.135 8.281 1.00 72.31 H new ATOM 247 N MET A 16 21.237 12.867 4.391 1.00 71.45 N ATOM 248 CA MET A 16 22.569 13.389 4.108 1.00 44.15 C ATOM 249 C MET A 16 22.548 14.912 4.021 1.00 22.24 C ATOM 250 O MET A 16 23.564 15.570 4.246 1.00 32.53 O ATOM 251 CB MET A 16 23.104 12.799 2.802 1.00 44.42 C ATOM 252 CG MET A 16 24.619 12.849 2.689 1.00 75.13 C ATOM 253 SD MET A 16 25.340 11.246 2.287 1.00 30.21 S ATOM 254 CE MET A 16 27.025 11.717 1.907 1.00 45.23 C ATOM 0 H MET A 16 20.704 12.601 3.563 1.00 71.45 H new ATOM 0 HA MET A 16 23.228 13.098 4.926 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.776 11.763 2.719 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.667 13.340 1.963 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.898 13.571 1.922 1.00 75.13 H new ATOM 0 HG3 MET A 16 25.038 13.206 3.630 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.599 10.830 1.639 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.027 12.417 1.072 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.476 12.191 2.779 1.00 45.23 H new ATOM 264 N VAL A 17 21.386 15.466 3.693 1.00 10.14 N ATOM 265 CA VAL A 17 21.233 16.911 3.578 1.00 20.15 C ATOM 266 C VAL A 17 21.114 17.563 4.951 1.00 65.23 C ATOM 267 O VAL A 17 21.665 18.639 5.189 1.00 73.41 O ATOM 268 CB VAL A 17 19.996 17.280 2.738 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.838 18.791 2.654 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.094 16.668 1.348 1.00 4.15 C ATOM 0 H VAL A 17 20.536 14.936 3.502 1.00 10.14 H new ATOM 0 HA VAL A 17 22.127 17.284 3.078 1.00 20.15 H new ATOM 0 HB VAL A 17 19.111 16.873 3.228 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.959 19.032 2.057 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.719 19.201 3.657 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.723 19.224 2.188 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.212 16.939 0.768 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.987 17.043 0.847 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.154 15.583 1.432 1.00 4.15 H new ATOM 280 N LEU A 18 20.393 16.905 5.851 1.00 4.52 N ATOM 281 CA LEU A 18 20.201 17.419 7.203 1.00 41.03 C ATOM 282 C LEU A 18 21.468 17.249 8.035 1.00 50.02 C ATOM 283 O LEU A 18 21.746 18.044 8.933 1.00 24.12 O ATOM 284 CB LEU A 18 19.032 16.704 7.881 1.00 31.12 C ATOM 285 CG LEU A 18 19.352 15.355 8.525 1.00 73.10 C ATOM 286 CD1 LEU A 18 19.761 15.541 9.978 1.00 11.04 C ATOM 287 CD2 LEU A 18 18.158 14.417 8.421 1.00 32.11 C ATOM 0 H LEU A 18 19.931 16.014 5.670 1.00 4.52 H new ATOM 0 HA LEU A 18 19.975 18.483 7.132 1.00 41.03 H new ATOM 0 HB2 LEU A 18 18.625 17.363 8.648 1.00 31.12 H new ATOM 0 HB3 LEU A 18 18.246 16.553 7.141 1.00 31.12 H new ATOM 0 HG LEU A 18 20.188 14.907 7.988 1.00 73.10 H new ATOM 0 HD11 LEU A 18 19.985 14.570 10.420 1.00 11.04 H new ATOM 0 HD12 LEU A 18 20.646 16.176 10.029 1.00 11.04 H new ATOM 0 HD13 LEU A 18 18.946 16.011 10.528 1.00 11.04 H new ATOM 0 HD21 LEU A 18 18.404 13.462 8.885 1.00 32.11 H new ATOM 0 HD22 LEU A 18 17.303 14.859 8.932 1.00 32.11 H new ATOM 0 HD23 LEU A 18 17.911 14.258 7.371 1.00 32.11 H new ATOM 299 N HIS A 19 22.235 16.207 7.729 1.00 44.42 N ATOM 300 CA HIS A 19 23.475 15.933 8.447 1.00 25.20 C ATOM 301 C HIS A 19 24.552 16.948 8.078 1.00 24.21 C ATOM 302 O HIS A 19 25.134 17.597 8.948 1.00 35.45 O ATOM 303 CB HIS A 19 23.965 14.518 8.140 1.00 24.15 C ATOM 304 CG HIS A 19 25.393 14.282 8.525 1.00 62.05 C ATOM 305 ND1 HIS A 19 26.458 14.663 7.736 1.00 40.34 N ATOM 306 CD2 HIS A 19 25.929 13.701 9.624 1.00 65.14 C ATOM 307 CE1 HIS A 19 27.587 14.325 8.332 1.00 32.12 C ATOM 308 NE2 HIS A 19 27.295 13.740 9.480 1.00 33.43 N ATOM 0 H HIS A 19 22.020 15.539 6.989 1.00 44.42 H new ATOM 0 HA HIS A 19 23.273 16.016 9.515 1.00 25.20 H new ATOM 0 HB2 HIS A 19 23.333 13.802 8.665 1.00 24.15 H new ATOM 0 HB3 HIS A 19 23.848 14.325 7.074 1.00 24.15 H new ATOM 0 HD2 HIS A 19 25.384 13.284 10.458 1.00 65.14 H new ATOM 0 HE1 HIS A 19 28.581 14.498 7.946 1.00 32.12 H new ATOM 0 HE2 HIS A 19 27.973 13.377 10.150 1.00 33.43 H new ATOM 316 N LYS A 20 24.814 17.081 6.782 1.00 42.41 N ATOM 317 CA LYS A 20 25.820 18.018 6.296 1.00 10.32 C ATOM 318 C LYS A 20 25.360 19.459 6.487 1.00 42.20 C ATOM 319 O LYS A 20 24.934 19.846 7.576 1.00 11.34 O ATOM 320 CB LYS A 20 26.117 17.757 4.818 1.00 1.54 C ATOM 321 CG LYS A 20 26.966 18.837 4.168 1.00 31.54 C ATOM 322 CD LYS A 20 26.171 19.631 3.145 1.00 5.02 C ATOM 323 CE LYS A 20 25.596 20.902 3.751 1.00 70.12 C ATOM 324 NZ LYS A 20 25.742 22.068 2.836 1.00 44.12 N1+ ATOM 0 H LYS A 20 24.343 16.551 6.049 1.00 42.41 H new ATOM 0 HA LYS A 20 26.731 17.867 6.876 1.00 10.32 H new ATOM 0 HB2 LYS A 20 26.627 16.799 4.722 1.00 1.54 H new ATOM 0 HB3 LYS A 20 25.175 17.672 4.276 1.00 1.54 H new ATOM 0 HG2 LYS A 20 27.349 19.510 4.935 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.830 18.380 3.684 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.813 19.887 2.302 1.00 5.02 H new ATOM 0 HD3 LYS A 20 25.362 19.015 2.754 1.00 5.02 H new ATOM 0 HE2 LYS A 20 24.541 20.750 3.980 1.00 70.12 H new ATOM 0 HE3 LYS A 20 26.100 21.115 4.694 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 25.338 22.915 3.285 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 26.750 22.229 2.637 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 25.240 21.876 1.946 1.00 44.12 H new