USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 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+ -167:sc= 1.08 (180deg=0.771) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 6 ASN : amide:sc= -0.272 X(o=-0.27,f=0) USER MOD Single : A 11 THR OG1 : rot 136:sc= 0.569 USER MOD Single : A 12 ASN : amide:sc= -0.0647 X(o=-0.065,f=0) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -1.08 F(o=-1.7,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 15.738 24.658 19.188 1.00 0.00 N ATOM 2 CA GLU A 1 16.229 24.666 17.792 1.00 0.00 C ATOM 3 C GLU A 1 15.603 23.582 16.986 1.00 0.00 C ATOM 4 O GLU A 1 14.533 23.090 17.347 1.00 0.00 O ATOM 5 CB GLU A 1 17.765 24.595 17.816 1.00 0.00 C ATOM 6 CG GLU A 1 18.501 25.829 18.343 1.00 0.00 C ATOM 7 CD GLU A 1 18.476 26.021 19.851 1.00 0.00 C ATOM 8 OE1 GLU A 1 17.401 26.411 20.380 1.00 0.00 O ATOM 9 OE2 GLU A 1 19.518 25.802 20.527 1.00 0.00 O ATOM 0 H1 GLU A 1 16.016 25.543 19.659 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.701 24.575 19.191 1.00 0.00 H new ATOM 0 H3 GLU A 1 16.151 23.850 19.697 1.00 0.00 H new ATOM 0 HA GLU A 1 15.936 25.592 17.296 1.00 0.00 H new ATOM 0 HB2 GLU A 1 18.057 23.739 18.424 1.00 0.00 H new ATOM 0 HB3 GLU A 1 18.113 24.399 16.802 1.00 0.00 H new ATOM 0 HG2 GLU A 1 19.541 25.774 18.020 1.00 0.00 H new ATOM 0 HG3 GLU A 1 18.068 26.714 17.876 1.00 0.00 H new ATOM 18 N GLY A 2 16.190 23.181 15.845 1.00 0.00 N ATOM 19 CA GLY A 2 15.491 22.374 14.895 1.00 0.00 C ATOM 20 C GLY A 2 16.123 21.061 14.582 1.00 0.00 C ATOM 21 O GLY A 2 15.604 20.376 13.702 1.00 0.00 O ATOM 0 H GLY A 2 17.147 23.415 15.581 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.484 22.193 15.269 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.390 22.939 13.968 1.00 0.00 H new ATOM 25 N CYS A 3 17.222 20.614 15.215 1.00 0.00 N ATOM 26 CA CYS A 3 17.590 19.243 15.040 1.00 0.00 C ATOM 27 C CYS A 3 17.599 18.531 16.348 1.00 0.00 C ATOM 28 O CYS A 3 17.488 17.306 16.390 1.00 0.00 O ATOM 29 CB CYS A 3 18.939 18.952 14.361 1.00 0.00 C ATOM 30 SG CYS A 3 18.821 19.327 12.587 1.00 0.00 S ATOM 0 H CYS A 3 17.829 21.168 15.819 1.00 0.00 H new ATOM 0 HA CYS A 3 16.822 18.886 14.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.725 19.553 14.819 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.212 17.907 14.505 1.00 0.00 H new ATOM 35 N CYS A 4 17.675 19.260 17.476 1.00 0.00 N ATOM 36 CA CYS A 4 17.538 18.685 18.778 1.00 0.00 C ATOM 37 C CYS A 4 16.091 18.658 19.135 1.00 0.00 C ATOM 38 O CYS A 4 15.596 19.480 19.905 1.00 0.00 O ATOM 39 CB CYS A 4 18.344 19.374 19.893 1.00 0.00 C ATOM 40 SG CYS A 4 20.058 18.782 19.994 1.00 0.00 S ATOM 0 H CYS A 4 17.835 20.267 17.484 1.00 0.00 H new ATOM 0 HA CYS A 4 17.961 17.683 18.713 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.346 20.450 19.721 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.849 19.205 20.850 1.00 0.00 H new ATOM 45 N SER A 5 15.356 17.711 18.526 1.00 0.00 N ATOM 46 CA SER A 5 13.931 17.626 18.615 1.00 0.00 C ATOM 47 C SER A 5 13.455 16.286 18.167 1.00 0.00 C ATOM 48 O SER A 5 12.896 15.517 18.946 1.00 0.00 O ATOM 49 CB SER A 5 13.199 18.748 17.857 1.00 0.00 C ATOM 50 OG SER A 5 13.534 18.805 16.480 1.00 0.00 O ATOM 0 H SER A 5 15.769 16.977 17.950 1.00 0.00 H new ATOM 0 HA SER A 5 13.683 17.762 19.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.123 18.603 17.957 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.436 19.705 18.321 1.00 0.00 H new ATOM 0 HG SER A 5 13.038 19.534 16.053 1.00 0.00 H new ATOM 56 N ASN A 6 13.665 15.925 16.888 1.00 0.00 N ATOM 57 CA ASN A 6 13.259 14.687 16.297 1.00 0.00 C ATOM 58 C ASN A 6 14.466 13.812 16.295 1.00 0.00 C ATOM 59 O ASN A 6 15.477 14.331 15.825 1.00 0.00 O ATOM 60 CB ASN A 6 12.777 14.915 14.855 1.00 0.00 C ATOM 61 CG ASN A 6 11.589 15.865 14.823 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.529 16.775 13.997 1.00 0.00 O ATOM 63 ND2 ASN A 6 10.554 15.614 15.667 1.00 0.00 N ATOM 0 H ASN A 6 14.147 16.534 16.227 1.00 0.00 H new ATOM 0 HA ASN A 6 12.436 14.237 16.852 1.00 0.00 H new ATOM 0 HB2 ASN A 6 13.591 15.324 14.256 1.00 0.00 H new ATOM 0 HB3 ASN A 6 12.498 13.962 14.406 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.710 16.184 15.622 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.622 14.855 16.345 1.00 0.00 H new ATOM 70 N PRO A 7 14.563 12.592 16.732 1.00 0.00 N ATOM 71 CA PRO A 7 15.790 11.853 16.665 1.00 0.00 C ATOM 72 C PRO A 7 16.196 11.348 15.323 1.00 0.00 C ATOM 73 O PRO A 7 16.681 10.224 15.202 1.00 0.00 O ATOM 74 CB PRO A 7 15.640 10.726 17.684 1.00 0.00 C ATOM 75 CG PRO A 7 14.120 10.522 17.784 1.00 0.00 C ATOM 76 CD PRO A 7 13.641 11.978 17.677 1.00 0.00 C ATOM 0 HA PRO A 7 16.613 12.531 16.890 1.00 0.00 H new ATOM 0 HB2 PRO A 7 16.145 9.818 17.353 1.00 0.00 H new ATOM 0 HB3 PRO A 7 16.071 10.998 18.647 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.731 9.896 16.981 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.824 10.055 18.723 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.612 12.033 17.322 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.671 12.479 18.645 1.00 0.00 H new ATOM 84 N ALA A 8 16.109 12.193 14.282 1.00 0.00 N ATOM 85 CA ALA A 8 16.519 11.937 12.936 1.00 0.00 C ATOM 86 C ALA A 8 17.614 12.843 12.487 1.00 0.00 C ATOM 87 O ALA A 8 18.552 12.387 11.835 1.00 0.00 O ATOM 88 CB ALA A 8 15.312 11.884 11.986 1.00 0.00 C ATOM 0 H ALA A 8 15.721 13.130 14.391 1.00 0.00 H new ATOM 0 HA ALA A 8 16.965 10.943 12.907 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.656 11.688 10.971 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.636 11.088 12.300 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.786 12.838 12.013 1.00 0.00 H new ATOM 94 N CYS A 9 17.607 14.144 12.825 1.00 0.00 N ATOM 95 CA CYS A 9 18.678 15.035 12.498 1.00 0.00 C ATOM 96 C CYS A 9 19.691 15.083 13.591 1.00 0.00 C ATOM 97 O CYS A 9 20.883 15.271 13.356 1.00 0.00 O ATOM 98 CB CYS A 9 18.207 16.447 12.113 1.00 0.00 C ATOM 99 SG CYS A 9 19.523 17.634 11.715 1.00 0.00 S ATOM 0 H CYS A 9 16.843 14.587 13.335 1.00 0.00 H new ATOM 0 HA CYS A 9 19.149 14.623 11.605 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.543 16.367 11.252 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.616 16.850 12.935 1.00 0.00 H new ATOM 104 N ARG A 10 19.273 14.889 14.855 1.00 0.00 N ATOM 105 CA ARG A 10 20.124 14.981 16.000 1.00 0.00 C ATOM 106 C ARG A 10 21.224 13.978 15.985 1.00 0.00 C ATOM 107 O ARG A 10 22.392 14.294 16.203 1.00 0.00 O ATOM 108 CB ARG A 10 19.397 14.721 17.330 1.00 0.00 C ATOM 109 CG ARG A 10 20.085 15.424 18.503 1.00 0.00 C ATOM 110 CD ARG A 10 19.676 14.861 19.865 1.00 0.00 C ATOM 111 NE ARG A 10 20.326 15.692 20.917 1.00 0.00 N ATOM 112 CZ ARG A 10 20.912 15.171 22.034 1.00 0.00 C ATOM 113 NH1 ARG A 10 21.396 13.896 22.069 1.00 0.00 N ATOM 114 NH2 ARG A 10 21.024 15.942 23.155 1.00 0.00 N ATOM 0 H ARG A 10 18.307 14.660 15.088 1.00 0.00 H new ATOM 0 HA ARG A 10 20.495 16.004 15.939 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.366 15.066 17.254 1.00 0.00 H new ATOM 0 HB3 ARG A 10 19.361 13.648 17.520 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.165 15.334 18.389 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.848 16.488 18.471 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.592 14.883 19.977 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.985 13.820 19.956 1.00 0.00 H new ATOM 0 HE ARG A 10 20.333 16.705 20.796 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.326 13.301 21.244 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.828 13.538 22.921 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.671 16.899 23.153 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.460 15.561 23.994 1.00 0.00 H new ATOM 128 N THR A 11 20.856 12.712 15.719 1.00 0.00 N ATOM 129 CA THR A 11 21.525 11.489 16.041 1.00 0.00 C ATOM 130 C THR A 11 22.715 11.175 15.201 1.00 0.00 C ATOM 131 O THR A 11 23.170 10.038 15.089 1.00 0.00 O ATOM 132 CB THR A 11 20.550 10.351 16.003 1.00 0.00 C ATOM 133 OG1 THR A 11 19.253 10.787 16.382 1.00 0.00 O ATOM 134 CG2 THR A 11 20.927 9.255 17.015 1.00 0.00 C ATOM 0 H THR A 11 19.986 12.528 15.219 1.00 0.00 H new ATOM 0 HA THR A 11 21.920 11.631 17.047 1.00 0.00 H new ATOM 0 HB THR A 11 20.569 9.971 14.982 1.00 0.00 H new ATOM 0 HG1 THR A 11 18.589 10.413 15.765 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.200 8.445 16.962 1.00 0.00 H new ATOM 0 HG22 THR A 11 21.919 8.869 16.780 1.00 0.00 H new ATOM 0 HG23 THR A 11 20.930 9.674 18.021 1.00 0.00 H new ATOM 142 N ASN A 12 23.296 12.211 14.569 1.00 0.00 N ATOM 143 CA ASN A 12 24.539 12.138 13.863 1.00 0.00 C ATOM 144 C ASN A 12 25.483 13.237 14.211 1.00 0.00 C ATOM 145 O ASN A 12 26.628 13.228 13.761 1.00 0.00 O ATOM 146 CB ASN A 12 24.323 12.191 12.342 1.00 0.00 C ATOM 147 CG ASN A 12 24.007 10.789 11.840 1.00 0.00 C ATOM 148 OD1 ASN A 12 22.897 10.492 11.402 1.00 0.00 O ATOM 149 ND2 ASN A 12 25.024 9.890 11.912 1.00 0.00 N ATOM 0 H ASN A 12 22.880 13.142 14.549 1.00 0.00 H new ATOM 0 HA ASN A 12 24.973 11.186 14.167 1.00 0.00 H new ATOM 0 HB2 ASN A 12 23.506 12.871 12.101 1.00 0.00 H new ATOM 0 HB3 ASN A 12 25.215 12.576 11.848 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.880 8.931 11.596 1.00 0.00 H new ATOM 0 HD22 ASN A 12 25.931 10.175 12.282 1.00 0.00 H new ATOM 156 N HIS A 13 25.093 14.265 14.985 1.00 0.00 N ATOM 157 CA HIS A 13 25.913 15.429 15.123 1.00 0.00 C ATOM 158 C HIS A 13 25.508 16.163 16.355 1.00 0.00 C ATOM 159 O HIS A 13 25.436 17.390 16.309 1.00 0.00 O ATOM 160 CB HIS A 13 25.774 16.195 13.796 1.00 0.00 C ATOM 161 CG HIS A 13 24.707 17.247 13.752 1.00 0.00 C ATOM 162 ND1 HIS A 13 23.359 17.236 13.937 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 25.103 18.558 13.706 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 22.976 18.549 14.024 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 24.040 19.319 13.893 1.00 0.00 N flip ATOM 0 H HIS A 13 24.219 14.292 15.511 1.00 0.00 H new ATOM 0 HA HIS A 13 26.974 15.229 15.273 1.00 0.00 H new ATOM 0 HB2 HIS A 13 26.730 16.666 13.570 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.578 15.474 13.002 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.755 16.416 13.999 1.00 0.00 H new ATOM 0 HD2 HIS A 13 26.112 18.909 13.544 1.00 0.00 H new ATOM 0 HE1 HIS A 13 21.965 18.898 14.176 1.00 0.00 H new ATOM 174 N PRO A 14 25.189 15.592 17.478 1.00 0.00 N ATOM 175 CA PRO A 14 24.269 16.220 18.383 1.00 0.00 C ATOM 176 C PRO A 14 24.837 17.345 19.177 1.00 0.00 C ATOM 177 O PRO A 14 24.071 18.006 19.876 1.00 0.00 O ATOM 178 CB PRO A 14 23.850 15.101 19.335 1.00 0.00 C ATOM 179 CG PRO A 14 25.107 14.220 19.403 1.00 0.00 C ATOM 180 CD PRO A 14 25.546 14.257 17.931 1.00 0.00 C ATOM 0 HA PRO A 14 23.457 16.670 17.812 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.574 15.487 20.316 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.990 14.549 18.956 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.864 14.627 20.073 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.888 13.209 19.746 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.616 14.077 17.831 1.00 0.00 H new ATOM 0 HD3 PRO A 14 25.038 13.490 17.346 1.00 0.00 H new ATOM 188 N GLU A 15 26.154 17.614 19.133 1.00 0.00 N ATOM 189 CA GLU A 15 26.832 18.628 19.881 1.00 0.00 C ATOM 190 C GLU A 15 26.435 19.998 19.452 1.00 0.00 C ATOM 191 O GLU A 15 26.474 20.941 20.239 1.00 0.00 O ATOM 192 CB GLU A 15 28.356 18.439 19.964 1.00 0.00 C ATOM 193 CG GLU A 15 29.130 19.553 20.673 1.00 0.00 C ATOM 194 CD GLU A 15 30.632 19.452 20.451 1.00 0.00 C ATOM 195 OE1 GLU A 15 31.069 19.429 19.270 1.00 0.00 O ATOM 196 OE2 GLU A 15 31.397 19.458 21.452 1.00 0.00 O ATOM 0 H GLU A 15 26.788 17.086 18.533 1.00 0.00 H new ATOM 0 HA GLU A 15 26.491 18.508 20.909 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.559 17.499 20.477 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.746 18.340 18.951 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.777 20.520 20.315 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.921 19.513 21.742 1.00 0.00 H new ATOM 203 N VAL A 16 25.963 20.193 18.207 1.00 0.00 N ATOM 204 CA VAL A 16 25.528 21.472 17.739 1.00 0.00 C ATOM 205 C VAL A 16 24.331 21.992 18.458 1.00 0.00 C ATOM 206 O VAL A 16 24.325 23.123 18.942 1.00 0.00 O ATOM 207 CB VAL A 16 25.258 21.452 16.263 1.00 0.00 C ATOM 208 CG1 VAL A 16 24.661 22.777 15.761 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.590 21.195 15.537 1.00 0.00 C ATOM 0 H VAL A 16 25.882 19.449 17.514 1.00 0.00 H new ATOM 0 HA VAL A 16 26.354 22.152 17.950 1.00 0.00 H new ATOM 0 HB VAL A 16 24.530 20.667 16.058 1.00 0.00 H new ATOM 0 HG11 VAL A 16 24.484 22.713 14.687 1.00 0.00 H new ATOM 0 HG12 VAL A 16 23.718 22.969 16.274 1.00 0.00 H new ATOM 0 HG13 VAL A 16 25.357 23.590 15.965 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.420 21.176 14.461 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.295 21.990 15.779 1.00 0.00 H new ATOM 0 HG23 VAL A 16 27.000 20.237 15.857 1.00 0.00 H new ATOM 219 N CYS A 17 23.246 21.202 18.540 1.00 0.00 N ATOM 220 CA CYS A 17 21.945 21.696 18.873 1.00 0.00 C ATOM 221 C CYS A 17 21.615 21.631 20.325 1.00 0.00 C ATOM 222 O CYS A 17 20.754 22.395 20.759 1.00 0.00 O ATOM 223 CB CYS A 17 20.893 20.946 18.039 1.00 0.00 C ATOM 224 SG CYS A 17 20.923 19.137 18.194 1.00 0.00 S ATOM 0 H CYS A 17 23.273 20.196 18.371 1.00 0.00 H new ATOM 0 HA CYS A 17 21.941 22.759 18.632 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.904 21.302 18.327 1.00 0.00 H new ATOM 0 HB3 CYS A 17 21.032 21.206 16.990 1.00 0.00 H new ATOM 229 N ASP A 18 22.293 20.797 21.135 1.00 0.00 N ATOM 230 CA ASP A 18 22.242 20.873 22.562 1.00 0.00 C ATOM 231 C ASP A 18 23.657 21.185 23.027 1.00 0.00 C ATOM 232 O ASP A 18 24.520 20.271 23.117 1.00 0.00 O ATOM 233 CB ASP A 18 21.772 19.593 23.276 1.00 0.00 C ATOM 234 CG ASP A 18 20.254 19.488 23.288 1.00 0.00 C ATOM 235 OD1 ASP A 18 19.543 20.526 23.359 1.00 0.00 O ATOM 236 OD2 ASP A 18 19.744 18.335 23.304 1.00 0.00 O ATOM 237 OXT ASP A 18 23.945 22.377 23.318 1.00 0.00 O ATOM 0 H ASP A 18 22.893 20.049 20.787 1.00 0.00 H new ATOM 0 HA ASP A 18 21.504 21.633 22.818 1.00 0.00 H new ATOM 0 HB2 ASP A 18 22.194 18.721 22.777 1.00 0.00 H new ATOM 0 HB3 ASP A 18 22.146 19.587 24.300 1.00 0.00 H new TER 242 ASP A 18