USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 9 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 13 HIS :FLIP no HE2:sc= -1.06 F(o=-2.3,f=-1.1) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -34:sc= 0.0544 USER MOD Single : A 12 ASN : amide:sc= 0.392 X(o=0.39,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.103 19.067 17.839 1.00 0.00 N ATOM 36 CA CYS A 4 17.031 18.382 19.092 1.00 0.00 C ATOM 37 C CYS A 4 15.615 18.103 19.459 1.00 0.00 C ATOM 38 O CYS A 4 15.037 18.706 20.361 1.00 0.00 O ATOM 39 CB CYS A 4 17.754 19.051 20.274 1.00 0.00 C ATOM 40 SG CYS A 4 19.515 18.621 20.386 1.00 0.00 S ATOM 0 HA CYS A 4 17.579 17.457 18.916 1.00 0.00 H new ATOM 0 HB2 CYS A 4 17.658 20.133 20.183 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.259 18.764 21.202 1.00 0.00 H new ATOM 45 N SER A 5 15.016 17.127 18.753 1.00 0.00 N ATOM 46 CA SER A 5 13.668 16.694 18.958 1.00 0.00 C ATOM 47 C SER A 5 13.449 15.417 18.224 1.00 0.00 C ATOM 48 O SER A 5 13.215 14.385 18.853 1.00 0.00 O ATOM 49 CB SER A 5 12.587 17.730 18.602 1.00 0.00 C ATOM 50 OG SER A 5 12.640 18.188 17.259 1.00 0.00 O ATOM 0 H SER A 5 15.491 16.618 18.008 1.00 0.00 H new ATOM 0 HA SER A 5 13.553 16.548 20.032 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.606 17.293 18.787 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.685 18.586 19.270 1.00 0.00 H new ATOM 0 HG SER A 5 11.924 18.840 17.107 1.00 0.00 H new ATOM 56 N ASN A 6 13.570 15.402 16.884 1.00 0.00 N ATOM 57 CA ASN A 6 13.404 14.239 16.070 1.00 0.00 C ATOM 58 C ASN A 6 14.587 13.345 16.218 1.00 0.00 C ATOM 59 O ASN A 6 15.675 13.890 16.039 1.00 0.00 O ATOM 60 CB ASN A 6 13.261 14.554 14.571 1.00 0.00 C ATOM 61 CG ASN A 6 11.854 15.031 14.242 1.00 0.00 C ATOM 62 OD1 ASN A 6 11.109 14.352 13.538 1.00 0.00 O ATOM 63 ND2 ASN A 6 11.472 16.243 14.727 1.00 0.00 N ATOM 0 H ASN A 6 13.794 16.238 16.345 1.00 0.00 H new ATOM 0 HA ASN A 6 12.484 13.767 16.414 1.00 0.00 H new ATOM 0 HB2 ASN A 6 13.983 15.319 14.287 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.493 13.664 13.986 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.546 16.611 14.509 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.112 16.784 15.309 1.00 0.00 H new ATOM 70 N PRO A 7 14.591 12.076 16.497 1.00 0.00 N ATOM 71 CA PRO A 7 15.826 11.399 16.770 1.00 0.00 C ATOM 72 C PRO A 7 16.831 11.241 15.682 1.00 0.00 C ATOM 73 O PRO A 7 17.919 10.741 15.966 1.00 0.00 O ATOM 74 CB PRO A 7 15.453 10.023 17.318 1.00 0.00 C ATOM 75 CG PRO A 7 13.935 9.909 17.102 1.00 0.00 C ATOM 76 CD PRO A 7 13.501 11.381 17.164 1.00 0.00 C ATOM 0 HA PRO A 7 16.355 12.056 17.460 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.987 9.231 16.793 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.709 9.935 18.374 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.691 9.450 16.144 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.455 9.308 17.875 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.550 11.542 16.657 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.375 11.721 18.192 1.00 0.00 H new ATOM 84 N ALA A 8 16.552 11.604 14.417 1.00 0.00 N ATOM 85 CA ALA A 8 17.330 11.215 13.281 1.00 0.00 C ATOM 86 C ALA A 8 18.223 12.284 12.754 1.00 0.00 C ATOM 87 O ALA A 8 19.344 12.007 12.331 1.00 0.00 O ATOM 88 CB ALA A 8 16.458 10.556 12.198 1.00 0.00 C ATOM 0 H ALA A 8 15.754 12.191 14.176 1.00 0.00 H new ATOM 0 HA ALA A 8 18.023 10.453 13.639 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.082 10.274 11.350 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.979 9.667 12.608 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.694 11.260 11.868 1.00 0.00 H new ATOM 94 N CYS A 9 17.821 13.567 12.802 1.00 0.00 N ATOM 95 CA CYS A 9 18.691 14.668 12.525 1.00 0.00 C ATOM 96 C CYS A 9 19.552 14.910 13.716 1.00 0.00 C ATOM 97 O CYS A 9 20.740 15.204 13.597 1.00 0.00 O ATOM 98 CB CYS A 9 17.992 15.946 12.031 1.00 0.00 C ATOM 99 SG CYS A 9 19.064 17.401 11.857 1.00 0.00 S ATOM 0 H CYS A 9 16.869 13.846 13.039 1.00 0.00 H new ATOM 0 HA CYS A 9 19.306 14.384 11.671 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.531 15.738 11.066 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.186 16.190 12.723 1.00 0.00 H new ATOM 0 HG CYS A 9 18.361 18.410 11.434 1.00 0.00 H new ATOM 104 N ARG A 10 19.005 14.731 14.932 1.00 0.00 N ATOM 105 CA ARG A 10 19.679 14.955 16.174 1.00 0.00 C ATOM 106 C ARG A 10 20.915 14.131 16.298 1.00 0.00 C ATOM 107 O ARG A 10 22.011 14.681 16.389 1.00 0.00 O ATOM 108 CB ARG A 10 18.808 14.588 17.388 1.00 0.00 C ATOM 109 CG ARG A 10 19.312 15.152 18.718 1.00 0.00 C ATOM 110 CD ARG A 10 18.415 14.758 19.892 1.00 0.00 C ATOM 111 NE ARG A 10 18.936 15.414 21.125 1.00 0.00 N ATOM 112 CZ ARG A 10 18.168 15.967 22.107 1.00 0.00 C ATOM 113 NH1 ARG A 10 16.806 15.875 22.124 1.00 0.00 N ATOM 114 NH2 ARG A 10 18.785 16.694 23.083 1.00 0.00 N ATOM 0 H ARG A 10 18.043 14.414 15.055 1.00 0.00 H new ATOM 0 HA ARG A 10 19.913 16.020 16.169 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.794 14.948 17.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.752 13.502 17.465 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.325 14.794 18.901 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.365 16.239 18.653 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.387 15.067 19.704 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.405 13.675 20.014 1.00 0.00 H new ATOM 0 HE ARG A 10 19.948 15.452 21.244 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.319 15.375 21.380 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.275 16.306 22.881 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.798 16.813 23.067 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.233 17.118 23.829 1.00 0.00 H new ATOM 128 N THR A 11 20.809 12.794 16.202 1.00 0.00 N ATOM 129 CA THR A 11 21.854 11.830 16.357 1.00 0.00 C ATOM 130 C THR A 11 23.033 11.999 15.462 1.00 0.00 C ATOM 131 O THR A 11 24.107 11.438 15.674 1.00 0.00 O ATOM 132 CB THR A 11 21.320 10.444 16.149 1.00 0.00 C ATOM 133 OG1 THR A 11 22.159 9.426 16.677 1.00 0.00 O ATOM 134 CG2 THR A 11 21.017 10.100 14.680 1.00 0.00 C ATOM 0 H THR A 11 19.913 12.351 15.998 1.00 0.00 H new ATOM 0 HA THR A 11 22.209 11.994 17.375 1.00 0.00 H new ATOM 0 HB THR A 11 20.382 10.464 16.705 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.097 9.695 16.585 1.00 0.00 H new ATOM 0 HG21 THR A 11 20.635 9.081 14.616 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.270 10.792 14.291 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.930 10.183 14.091 1.00 0.00 H new ATOM 142 N ASN A 12 22.859 12.814 14.406 1.00 0.00 N ATOM 143 CA ASN A 12 23.803 12.978 13.344 1.00 0.00 C ATOM 144 C ASN A 12 24.658 14.178 13.561 1.00 0.00 C ATOM 145 O ASN A 12 25.740 14.267 12.984 1.00 0.00 O ATOM 146 CB ASN A 12 23.174 13.038 11.941 1.00 0.00 C ATOM 147 CG ASN A 12 23.913 12.151 10.950 1.00 0.00 C ATOM 148 OD1 ASN A 12 23.270 11.413 10.207 1.00 0.00 O ATOM 149 ND2 ASN A 12 25.272 12.201 10.915 1.00 0.00 N ATOM 0 H ASN A 12 22.022 13.385 14.287 1.00 0.00 H new ATOM 0 HA ASN A 12 24.414 12.076 13.373 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.130 12.728 11.997 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.182 14.068 11.583 1.00 0.00 H new ATOM 0 HD21 ASN A 12 25.787 11.615 10.258 1.00 0.00 H new ATOM 0 HD22 ASN A 12 25.776 12.825 11.546 1.00 0.00 H new ATOM 156 N HIS A 13 24.252 15.154 14.393 1.00 0.00 N ATOM 157 CA HIS A 13 25.037 16.324 14.636 1.00 0.00 C ATOM 158 C HIS A 13 24.716 16.842 15.996 1.00 0.00 C ATOM 159 O HIS A 13 24.485 18.044 16.122 1.00 0.00 O ATOM 160 CB HIS A 13 24.786 17.283 13.460 1.00 0.00 C ATOM 161 CG HIS A 13 23.577 18.165 13.578 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.243 17.911 13.636 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 23.742 19.515 13.740 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 21.633 19.110 13.897 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 22.557 20.050 13.969 1.00 0.00 N flip ATOM 0 H HIS A 13 23.369 15.131 14.903 1.00 0.00 H new ATOM 0 HA HIS A 13 26.112 16.147 14.661 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.664 17.918 13.340 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.693 16.692 12.549 1.00 0.00 H new ATOM 0 HD1 HIS A 13 21.787 17.007 13.510 1.00 0.00 H new ATOM 0 HD2 HIS A 13 24.679 20.049 13.689 1.00 0.00 H new ATOM 0 HE1 HIS A 13 20.571 19.261 14.023 1.00 0.00 H new ATOM 174 N PRO A 14 24.664 16.104 17.064 1.00 0.00 N ATOM 175 CA PRO A 14 23.792 16.474 18.141 1.00 0.00 C ATOM 176 C PRO A 14 24.286 17.611 18.966 1.00 0.00 C ATOM 177 O PRO A 14 23.492 18.260 19.644 1.00 0.00 O ATOM 178 CB PRO A 14 23.694 15.238 19.033 1.00 0.00 C ATOM 179 CG PRO A 14 24.993 14.470 18.742 1.00 0.00 C ATOM 180 CD PRO A 14 25.163 14.749 17.240 1.00 0.00 C ATOM 0 HA PRO A 14 22.842 16.804 17.721 1.00 0.00 H new ATOM 0 HB2 PRO A 14 23.618 15.510 20.086 1.00 0.00 H new ATOM 0 HB3 PRO A 14 22.814 14.641 18.793 1.00 0.00 H new ATOM 0 HG2 PRO A 14 25.833 14.842 19.329 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.900 13.405 18.957 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.207 14.668 16.937 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.599 14.037 16.637 1.00 0.00 H new ATOM 188 N GLU A 15 25.596 17.911 18.927 1.00 0.00 N ATOM 189 CA GLU A 15 26.223 18.878 19.775 1.00 0.00 C ATOM 190 C GLU A 15 25.928 20.267 19.325 1.00 0.00 C ATOM 191 O GLU A 15 26.140 21.247 20.038 1.00 0.00 O ATOM 192 CB GLU A 15 27.738 18.654 19.914 1.00 0.00 C ATOM 193 CG GLU A 15 28.340 19.347 21.138 1.00 0.00 C ATOM 194 CD GLU A 15 29.858 19.422 21.079 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.402 20.249 20.299 1.00 0.00 O ATOM 196 OE2 GLU A 15 30.529 18.671 21.837 1.00 0.00 O ATOM 0 H GLU A 15 26.244 17.463 18.280 1.00 0.00 H new ATOM 0 HA GLU A 15 25.793 18.741 20.767 1.00 0.00 H new ATOM 0 HB2 GLU A 15 27.936 17.584 19.976 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.237 19.019 19.016 1.00 0.00 H new ATOM 0 HG2 GLU A 15 27.933 20.355 21.217 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.041 18.811 22.039 1.00 0.00 H new ATOM 203 N VAL A 16 25.363 20.437 18.116 1.00 0.00 N ATOM 204 CA VAL A 16 25.011 21.723 17.597 1.00 0.00 C ATOM 205 C VAL A 16 23.665 22.141 18.078 1.00 0.00 C ATOM 206 O VAL A 16 23.292 23.308 17.976 1.00 0.00 O ATOM 207 CB VAL A 16 25.122 21.738 16.101 1.00 0.00 C ATOM 208 CG1 VAL A 16 25.225 23.183 15.584 1.00 0.00 C ATOM 209 CG2 VAL A 16 26.398 20.992 15.674 1.00 0.00 C ATOM 0 H VAL A 16 25.146 19.665 17.486 1.00 0.00 H new ATOM 0 HA VAL A 16 25.719 22.461 17.975 1.00 0.00 H new ATOM 0 HB VAL A 16 24.235 21.258 15.687 1.00 0.00 H new ATOM 0 HG11 VAL A 16 25.305 23.176 14.497 1.00 0.00 H new ATOM 0 HG12 VAL A 16 24.335 23.739 15.879 1.00 0.00 H new ATOM 0 HG13 VAL A 16 26.108 23.660 16.009 1.00 0.00 H new ATOM 0 HG21 VAL A 16 26.479 21.003 14.587 1.00 0.00 H new ATOM 0 HG22 VAL A 16 27.269 21.483 16.108 1.00 0.00 H new ATOM 0 HG23 VAL A 16 26.351 19.961 16.024 1.00 0.00 H new ATOM 219 N CYS A 17 22.866 21.226 18.657 1.00 0.00 N ATOM 220 CA CYS A 17 21.624 21.534 19.298 1.00 0.00 C ATOM 221 C CYS A 17 21.596 21.309 20.771 1.00 0.00 C ATOM 222 O CYS A 17 21.129 22.209 21.466 1.00 0.00 O ATOM 223 CB CYS A 17 20.455 20.841 18.580 1.00 0.00 C ATOM 224 SG CYS A 17 20.415 19.026 18.612 1.00 0.00 S ATOM 0 H CYS A 17 23.094 20.232 18.680 1.00 0.00 H new ATOM 0 HA CYS A 17 21.507 22.613 19.201 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.526 21.206 19.018 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.463 21.160 17.538 1.00 0.00 H new