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= 0.0413 X(o=0.041,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.785 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.374 K(o=-0.37,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N SER A 5 12.802 2.257 -2.870 1.00 51.14 N ATOM 53 CA SER A 5 13.910 3.077 -3.345 1.00 32.31 C ATOM 54 C SER A 5 13.723 4.535 -2.936 1.00 4.00 C ATOM 55 O SER A 5 14.690 5.240 -2.649 1.00 12.40 O ATOM 56 CB SER A 5 14.033 2.974 -4.867 1.00 43.22 C ATOM 57 OG SER A 5 14.961 1.969 -5.237 1.00 74.42 O ATOM 0 HA SER A 5 14.826 2.705 -2.887 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.058 2.750 -5.299 1.00 43.22 H new ATOM 0 HB3 SER A 5 14.350 3.934 -5.275 1.00 43.22 H new ATOM 0 HG SER A 5 15.020 1.922 -6.214 1.00 74.42 H new ATOM 63 N PHE A 6 12.470 4.979 -2.912 1.00 21.44 N ATOM 64 CA PHE A 6 12.154 6.353 -2.540 1.00 21.02 C ATOM 65 C PHE A 6 12.332 6.564 -1.039 1.00 54.33 C ATOM 66 O PHE A 6 12.586 7.680 -0.585 1.00 50.11 O ATOM 67 CB PHE A 6 10.720 6.698 -2.949 1.00 55.11 C ATOM 68 CG PHE A 6 10.621 7.926 -3.807 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.926 7.869 -5.158 1.00 71.13 C ATOM 70 CD2 PHE A 6 10.221 9.136 -3.265 1.00 53.22 C ATOM 71 CE1 PHE A 6 10.835 8.998 -5.950 1.00 20.43 C ATOM 72 CE2 PHE A 6 10.129 10.269 -4.052 1.00 2.21 C ATOM 73 CZ PHE A 6 10.435 10.199 -5.397 1.00 64.52 C ATOM 0 H PHE A 6 11.658 4.408 -3.146 1.00 21.44 H new ATOM 0 HA PHE A 6 12.843 7.014 -3.066 1.00 21.02 H new ATOM 0 HB2 PHE A 6 10.291 5.853 -3.487 1.00 55.11 H new ATOM 0 HB3 PHE A 6 10.119 6.842 -2.051 1.00 55.11 H new ATOM 0 HD1 PHE A 6 11.238 6.933 -5.596 1.00 71.13 H new ATOM 0 HD2 PHE A 6 9.978 9.195 -2.214 1.00 53.22 H new ATOM 0 HE1 PHE A 6 11.077 8.941 -7.001 1.00 20.43 H new ATOM 0 HE2 PHE A 6 9.818 11.207 -3.616 1.00 2.21 H new ATOM 0 HZ PHE A 6 10.362 11.082 -6.015 1.00 64.52 H new ATOM 83 N GLU A 7 12.195 5.485 -0.275 1.00 2.45 N ATOM 84 CA GLU A 7 12.339 5.552 1.174 1.00 2.34 C ATOM 85 C GLU A 7 13.808 5.470 1.579 1.00 23.12 C ATOM 86 O GLU A 7 14.198 5.958 2.640 1.00 25.12 O ATOM 87 CB GLU A 7 11.551 4.423 1.840 1.00 52.24 C ATOM 88 CG GLU A 7 10.553 4.908 2.879 1.00 54.23 C ATOM 89 CD GLU A 7 9.123 4.544 2.528 1.00 23.11 C ATOM 90 OE1 GLU A 7 8.684 4.875 1.407 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 8.443 3.928 3.376 1.00 12.41 O ATOM 0 H GLU A 7 11.985 4.554 -0.635 1.00 2.45 H new ATOM 0 HA GLU A 7 11.941 6.510 1.509 1.00 2.34 H new ATOM 0 HB2 GLU A 7 11.019 3.860 1.073 1.00 52.24 H new ATOM 0 HB3 GLU A 7 12.250 3.734 2.314 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.806 4.479 3.849 1.00 54.23 H new ATOM 0 HG3 GLU A 7 10.635 5.990 2.979 1.00 54.23 H new ATOM 98 N GLU A 8 14.617 4.848 0.727 1.00 52.21 N ATOM 99 CA GLU A 8 16.043 4.701 0.997 1.00 2.14 C ATOM 100 C GLU A 8 16.794 5.988 0.672 1.00 41.12 C ATOM 101 O GLU A 8 17.779 6.297 1.342 1.00 14.14 O ATOM 102 CB GLU A 8 16.621 3.540 0.184 1.00 33.22 C ATOM 103 CG GLU A 8 17.710 2.771 0.912 1.00 32.21 C ATOM 104 CD GLU A 8 17.157 1.833 1.967 1.00 34.50 C ATOM 105 OE1 GLU A 8 16.734 2.326 3.035 1.00 64.13 O ATOM 106 OE2 GLU A 8 17.147 0.608 1.727 1.00 63.23 O1- ATOM 0 H GLU A 8 14.310 4.438 -0.155 1.00 52.21 H new ATOM 0 HA GLU A 8 16.166 4.488 2.059 1.00 2.14 H new ATOM 0 HB2 GLU A 8 15.815 2.854 -0.077 1.00 33.22 H new ATOM 0 HB3 GLU A 8 17.025 3.928 -0.751 1.00 33.22 H new ATOM 0 HG2 GLU A 8 18.289 2.197 0.189 1.00 32.21 H new ATOM 0 HG3 GLU A 8 18.395 3.476 1.382 1.00 32.21 H new ATOM 133 N TYR A 10 15.386 8.753 0.786 1.00 4.51 N ATOM 134 CA TYR A 10 14.759 9.556 1.829 1.00 72.41 C ATOM 135 C TYR A 10 15.487 9.387 3.159 1.00 3.43 C ATOM 136 O TYR A 10 15.252 10.135 4.108 1.00 44.45 O ATOM 137 CB TYR A 10 13.288 9.168 1.987 1.00 25.42 C ATOM 138 CG TYR A 10 12.559 9.970 3.041 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.176 11.284 2.800 1.00 12.12 C ATOM 140 CD2 TYR A 10 12.252 9.414 4.276 1.00 72.52 C ATOM 141 CE1 TYR A 10 11.511 12.021 3.761 1.00 61.43 C ATOM 142 CE2 TYR A 10 11.586 10.144 5.242 1.00 51.21 C ATOM 143 CZ TYR A 10 11.218 11.447 4.980 1.00 74.31 C ATOM 144 OH TYR A 10 10.554 12.177 5.938 1.00 73.44 O ATOM 0 HA TYR A 10 14.821 10.603 1.532 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.782 9.297 1.030 1.00 25.42 H new ATOM 0 HB3 TYR A 10 13.225 8.110 2.240 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.402 11.737 1.846 1.00 12.12 H new ATOM 0 HD2 TYR A 10 12.539 8.394 4.485 1.00 72.52 H new ATOM 0 HE1 TYR A 10 11.222 13.042 3.558 1.00 61.43 H new ATOM 0 HE2 TYR A 10 11.355 9.696 6.197 1.00 51.21 H new ATOM 0 HH TYR A 10 10.424 11.626 6.738 1.00 73.44 H new ATOM 154 N ARG A 11 16.372 8.398 3.219 1.00 51.35 N ATOM 155 CA ARG A 11 17.135 8.128 4.432 1.00 63.33 C ATOM 156 C ARG A 11 18.634 8.169 4.152 1.00 1.32 C ATOM 157 O ARG A 11 19.450 7.969 5.051 1.00 44.11 O ATOM 158 CB ARG A 11 16.750 6.765 5.010 1.00 53.45 C ATOM 159 CG ARG A 11 16.021 6.851 6.340 1.00 52.13 C ATOM 160 CD ARG A 11 15.064 5.683 6.528 1.00 63.34 C ATOM 161 NE ARG A 11 15.180 5.089 7.857 1.00 41.52 N ATOM 162 CZ ARG A 11 14.326 4.191 8.337 1.00 31.41 C ATOM 163 NH1 ARG A 11 13.301 3.787 7.601 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 14.498 3.697 9.556 1.00 54.13 N ATOM 0 H ARG A 11 16.579 7.770 2.442 1.00 51.35 H new ATOM 0 HA ARG A 11 16.898 8.904 5.160 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.119 6.241 4.293 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.652 6.166 5.138 1.00 53.45 H new ATOM 0 HG2 ARG A 11 16.746 6.863 7.154 1.00 52.13 H new ATOM 0 HG3 ARG A 11 15.467 7.788 6.393 1.00 52.13 H new ATOM 0 HD2 ARG A 11 14.041 6.024 6.371 1.00 63.34 H new ATOM 0 HD3 ARG A 11 15.266 4.924 5.773 1.00 63.34 H new ATOM 0 HE ARG A 11 15.959 5.379 8.449 1.00 41.52 H new ATOM 0 HH11 ARG A 11 13.166 4.165 6.663 1.00 41.22 H new ATOM 0 HH12 ARG A 11 12.647 3.098 7.972 1.00 41.22 H new ATOM 0 HH21 ARG A 11 15.286 4.006 10.125 1.00 54.13 H new ATOM 0 HH22 ARG A 11 13.842 3.008 9.924 1.00 54.13 H new ATOM 178 N ASN A 12 18.990 8.429 2.898 1.00 71.41 N ATOM 179 CA ASN A 12 20.391 8.495 2.499 1.00 4.45 C ATOM 180 C ASN A 12 20.619 9.624 1.498 1.00 12.30 C ATOM 181 O ASN A 12 21.551 9.543 0.700 1.00 31.22 O ATOM 182 CB ASN A 12 20.833 7.163 1.890 1.00 53.30 C ATOM 183 CG ASN A 12 22.220 6.751 2.346 1.00 24.40 C ATOM 184 OD1 ASN A 12 22.372 6.017 3.322 1.00 23.44 O ATOM 185 ND2 ASN A 12 23.239 7.224 1.638 1.00 15.33 N ATOM 0 H ASN A 12 18.328 8.597 2.141 1.00 71.41 H new ATOM 0 HA ASN A 12 20.987 8.696 3.389 1.00 4.45 H new ATOM 0 HB2 ASN A 12 20.118 6.387 2.163 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.819 7.241 0.803 1.00 53.30 H new ATOM 0 HD21 ASN A 12 24.196 6.982 1.896 1.00 15.33 H new ATOM 0 HD22 ASN A 12 23.065 7.830 0.836 1.00 15.33 H new ATOM 212 N TYR A 14 18.006 12.661 1.673 1.00 55.20 N ATOM 213 CA TYR A 14 17.136 13.596 2.377 1.00 60.40 C ATOM 214 C TYR A 14 17.558 13.739 3.836 1.00 64.30 C ATOM 215 O TYR A 14 17.210 14.714 4.503 1.00 13.10 O ATOM 216 CB TYR A 14 15.682 13.130 2.297 1.00 14.01 C ATOM 217 CG TYR A 14 14.705 14.244 1.994 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.764 14.938 0.793 1.00 61.33 C ATOM 219 CD2 TYR A 14 13.722 14.600 2.910 1.00 52.21 C ATOM 220 CE1 TYR A 14 13.874 15.957 0.512 1.00 74.34 C ATOM 221 CE2 TYR A 14 12.827 15.616 2.637 1.00 54.41 C ATOM 222 CZ TYR A 14 12.907 16.292 1.437 1.00 25.14 C ATOM 223 OH TYR A 14 12.017 17.305 1.161 1.00 44.30 O ATOM 0 HA TYR A 14 17.225 14.570 1.896 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.597 12.364 1.527 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.406 12.663 3.243 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.519 14.677 0.066 1.00 61.33 H new ATOM 0 HD2 TYR A 14 13.657 14.073 3.851 1.00 52.21 H new ATOM 0 HE1 TYR A 14 13.935 16.488 -0.426 1.00 74.34 H new ATOM 0 HE2 TYR A 14 12.069 15.880 3.359 1.00 54.41 H new ATOM 0 HH TYR A 14 11.401 17.414 1.915 1.00 44.30 H new ATOM 233 N THR A 15 18.311 12.759 4.326 1.00 1.21 N ATOM 234 CA THR A 15 18.781 12.774 5.706 1.00 54.32 C ATOM 235 C THR A 15 20.153 13.429 5.813 1.00 44.11 C ATOM 236 O THR A 15 20.541 13.906 6.879 1.00 53.11 O ATOM 237 CB THR A 15 18.858 11.349 6.288 1.00 53.12 C ATOM 238 OG1 THR A 15 17.556 10.754 6.302 1.00 35.51 O ATOM 239 CG2 THR A 15 19.427 11.372 7.699 1.00 72.31 C ATOM 0 H THR A 15 18.608 11.945 3.788 1.00 1.21 H new ATOM 0 HA THR A 15 18.059 13.355 6.280 1.00 54.32 H new ATOM 0 HB THR A 15 19.520 10.757 5.656 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.543 10.010 6.940 1.00 35.51 H new ATOM 0 HG21 THR A 15 19.472 10.355 8.090 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.430 11.798 7.680 1.00 72.31 H new ATOM 0 HG23 THR A 15 18.787 11.979 8.340 1.00 72.31 H new ATOM 247 N MET A 16 20.881 13.451 4.702 1.00 71.45 N ATOM 248 CA MET A 16 22.210 14.051 4.671 1.00 44.15 C ATOM 249 C MET A 16 22.123 15.552 4.412 1.00 22.24 C ATOM 250 O MET A 16 23.018 16.310 4.788 1.00 32.53 O ATOM 251 CB MET A 16 23.070 13.384 3.596 1.00 44.42 C ATOM 252 CG MET A 16 24.563 13.574 3.807 1.00 75.13 C ATOM 253 SD MET A 16 25.357 12.112 4.504 1.00 30.21 S ATOM 254 CE MET A 16 27.075 12.448 4.125 1.00 45.23 C ATOM 0 H MET A 16 20.574 13.061 3.811 1.00 71.45 H new ATOM 0 HA MET A 16 22.674 13.895 5.645 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.847 12.317 3.575 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.795 13.787 2.621 1.00 44.42 H new ATOM 0 HG2 MET A 16 25.033 13.818 2.854 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.727 14.423 4.470 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.695 11.631 4.494 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.199 12.539 3.046 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.378 13.379 4.604 1.00 45.23 H new ATOM 264 N VAL A 17 21.041 15.974 3.767 1.00 10.14 N ATOM 265 CA VAL A 17 20.837 17.385 3.458 1.00 20.15 C ATOM 266 C VAL A 17 20.348 18.150 4.682 1.00 65.23 C ATOM 267 O VAL A 17 20.758 19.287 4.922 1.00 73.41 O ATOM 268 CB VAL A 17 19.823 17.568 2.312 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.551 19.044 2.071 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.326 16.895 1.044 1.00 4.15 C ATOM 0 H VAL A 17 20.292 15.360 3.448 1.00 10.14 H new ATOM 0 HA VAL A 17 21.802 17.784 3.146 1.00 20.15 H new ATOM 0 HB VAL A 17 18.885 17.093 2.600 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.833 19.154 1.258 1.00 21.33 H new ATOM 0 HG12 VAL A 17 19.144 19.492 2.978 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.481 19.546 1.804 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.598 17.034 0.245 1.00 4.15 H new ATOM 0 HG22 VAL A 17 21.277 17.339 0.749 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.464 15.830 1.228 1.00 4.15 H new ATOM 280 N LEU A 18 19.469 17.521 5.454 1.00 4.52 N ATOM 281 CA LEU A 18 18.923 18.143 6.655 1.00 41.03 C ATOM 282 C LEU A 18 19.957 18.163 7.776 1.00 50.02 C ATOM 283 O LEU A 18 19.955 19.059 8.621 1.00 24.12 O ATOM 284 CB LEU A 18 17.670 17.396 7.116 1.00 31.12 C ATOM 285 CG LEU A 18 17.907 16.159 7.983 1.00 73.10 C ATOM 286 CD1 LEU A 18 17.934 16.538 9.456 1.00 11.04 C ATOM 287 CD2 LEU A 18 16.836 15.110 7.720 1.00 32.11 C ATOM 0 H LEU A 18 19.119 16.581 5.270 1.00 4.52 H new ATOM 0 HA LEU A 18 18.657 19.172 6.412 1.00 41.03 H new ATOM 0 HB2 LEU A 18 17.042 18.091 7.673 1.00 31.12 H new ATOM 0 HB3 LEU A 18 17.106 17.094 6.233 1.00 31.12 H new ATOM 0 HG LEU A 18 18.876 15.734 7.720 1.00 73.10 H new ATOM 0 HD11 LEU A 18 18.104 15.645 10.058 1.00 11.04 H new ATOM 0 HD12 LEU A 18 18.737 17.253 9.633 1.00 11.04 H new ATOM 0 HD13 LEU A 18 16.980 16.987 9.734 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.021 14.237 8.346 1.00 32.11 H new ATOM 0 HD22 LEU A 18 15.856 15.524 7.955 1.00 32.11 H new ATOM 0 HD23 LEU A 18 16.864 14.817 6.671 1.00 32.11 H new ATOM 299 N HIS A 19 20.842 17.171 7.776 1.00 44.42 N ATOM 300 CA HIS A 19 21.885 17.076 8.791 1.00 25.20 C ATOM 301 C HIS A 19 22.950 18.148 8.577 1.00 24.21 C ATOM 302 O HIS A 19 23.258 18.922 9.484 1.00 35.45 O ATOM 303 CB HIS A 19 22.527 15.689 8.765 1.00 24.15 C ATOM 304 CG HIS A 19 23.831 15.619 9.499 1.00 62.05 C ATOM 305 ND1 HIS A 19 25.028 16.023 8.947 1.00 40.34 N ATOM 306 CD2 HIS A 19 24.121 15.190 10.749 1.00 65.14 C ATOM 307 CE1 HIS A 19 25.998 15.843 9.825 1.00 32.12 C ATOM 308 NE2 HIS A 19 25.474 15.339 10.928 1.00 33.43 N ATOM 0 H HIS A 19 20.858 16.422 7.084 1.00 44.42 H new ATOM 0 HA HIS A 19 21.425 17.236 9.766 1.00 25.20 H new ATOM 0 HB2 HIS A 19 21.835 14.969 9.201 1.00 24.15 H new ATOM 0 HB3 HIS A 19 22.686 15.391 7.729 1.00 24.15 H new ATOM 0 HD2 HIS A 19 23.418 14.802 11.472 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.042 16.069 9.668 1.00 32.12 H new ATOM 0 HE2 HIS A 19 25.990 15.100 11.774 1.00 33.43 H new ATOM 316 N LYS A 20 23.510 18.186 7.373 1.00 42.41 N ATOM 317 CA LYS A 20 24.541 19.162 7.039 1.00 10.32 C ATOM 318 C LYS A 20 23.954 20.567 6.957 1.00 42.20 C ATOM 319 O LYS A 20 23.337 21.049 7.908 1.00 11.34 O ATOM 320 CB LYS A 20 25.205 18.797 5.709 1.00 1.54 C ATOM 321 CG LYS A 20 26.112 19.887 5.164 1.00 31.54 C ATOM 322 CD LYS A 20 25.541 20.507 3.900 1.00 5.02 C ATOM 323 CE LYS A 20 24.779 21.789 4.203 1.00 70.12 C ATOM 324 NZ LYS A 20 24.876 22.769 3.086 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.267 17.552 6.612 1.00 42.41 H new ATOM 0 HA LYS A 20 25.291 19.146 7.830 1.00 10.32 H new ATOM 0 HB2 LYS A 20 25.786 17.884 5.841 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.431 18.578 4.974 1.00 1.54 H new ATOM 0 HG2 LYS A 20 26.248 20.660 5.920 1.00 31.54 H new ATOM 0 HG3 LYS A 20 27.097 19.470 4.953 1.00 31.54 H new ATOM 0 HD2 LYS A 20 26.349 20.720 3.200 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.876 19.794 3.412 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.731 21.553 4.389 1.00 70.12 H new ATOM 0 HE3 LYS A 20 25.172 22.238 5.115 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 24.344 23.628 3.331 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.874 23.014 2.924 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 24.478 22.350 2.221 1.00 44.12 H new