USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 9 ASN : amide:sc= -15.2! C(o=-15!,f=-15!) USER MOD Single : A 14 ASN : amide:sc= -2.59! C(o=-2.6!,f=-2.4!) USER MOD Single : A 16 CYS SG : rot 54:sc= -4.9! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 10.998 -1.797 5.089 1.00 0.00 N ATOM 24 CA PHE A 2 10.172 -1.144 4.079 1.00 0.00 C ATOM 25 C PHE A 2 10.567 -1.609 2.683 1.00 0.00 C ATOM 26 O PHE A 2 11.379 -0.973 2.012 1.00 0.00 O ATOM 27 CB PHE A 2 10.331 0.376 4.173 1.00 0.00 C ATOM 28 CG PHE A 2 9.696 1.025 2.969 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.577 0.443 2.366 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.231 2.212 2.457 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.992 1.048 1.248 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.648 2.818 1.340 1.00 0.00 C ATOM 33 CZ PHE A 2 8.528 2.236 0.734 1.00 0.00 C ATOM 0 HA PHE A 2 9.131 -1.413 4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.864 0.745 5.086 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.387 0.639 4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.164 -0.473 2.763 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.095 2.660 2.925 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.128 0.599 0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.061 3.734 0.945 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.077 2.703 -0.129 1.00 0.00 H new ATOM 43 N CYS A 3 9.984 -2.721 2.249 1.00 0.00 N ATOM 44 CA CYS A 3 10.283 -3.261 0.929 1.00 0.00 C ATOM 45 C CYS A 3 9.154 -2.953 -0.050 1.00 0.00 C ATOM 46 O CYS A 3 7.979 -3.154 0.260 1.00 0.00 O ATOM 47 CB CYS A 3 10.482 -4.776 1.014 1.00 0.00 C ATOM 48 SG CYS A 3 12.206 -5.188 0.643 1.00 0.00 S ATOM 0 H CYS A 3 9.307 -3.262 2.787 1.00 0.00 H new ATOM 0 HA CYS A 3 11.199 -2.792 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.220 -5.131 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.818 -5.280 0.311 1.00 0.00 H new ATOM 0 HG CYS A 3 12.370 -6.475 0.719 1.00 0.00 H new ATOM 53 N VAL A 4 9.518 -2.466 -1.231 1.00 0.00 N ATOM 54 CA VAL A 4 8.526 -2.138 -2.248 1.00 0.00 C ATOM 55 C VAL A 4 8.747 -2.987 -3.495 1.00 0.00 C ATOM 56 O VAL A 4 9.855 -3.051 -4.026 1.00 0.00 O ATOM 57 CB VAL A 4 8.621 -0.656 -2.614 1.00 0.00 C ATOM 58 CG1 VAL A 4 8.193 0.195 -1.417 1.00 0.00 C ATOM 59 CG2 VAL A 4 10.064 -0.312 -2.989 1.00 0.00 C ATOM 0 H VAL A 4 10.484 -2.291 -1.506 1.00 0.00 H new ATOM 0 HA VAL A 4 7.535 -2.347 -1.846 1.00 0.00 H new ATOM 0 HB VAL A 4 7.966 -0.451 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.261 1.251 -1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.165 -0.047 -1.148 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.848 -0.012 -0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.130 0.744 -3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.719 -0.519 -2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.372 -0.916 -3.842 1.00 0.00 H new ATOM 69 N GLN A 5 7.682 -3.635 -3.959 1.00 0.00 N ATOM 70 CA GLN A 5 7.770 -4.478 -5.145 1.00 0.00 C ATOM 71 C GLN A 5 9.083 -5.255 -5.160 1.00 0.00 C ATOM 72 O GLN A 5 9.972 -4.974 -5.965 1.00 0.00 O ATOM 73 CB GLN A 5 7.670 -3.617 -6.406 1.00 0.00 C ATOM 74 CG GLN A 5 8.298 -2.247 -6.140 1.00 0.00 C ATOM 75 CD GLN A 5 8.175 -1.367 -7.379 1.00 0.00 C ATOM 76 OE1 GLN A 5 8.145 -0.141 -7.270 1.00 0.00 O ATOM 77 NE2 GLN A 5 8.102 -1.923 -8.558 1.00 0.00 N ATOM 0 H GLN A 5 6.755 -3.593 -3.535 1.00 0.00 H new ATOM 0 HA GLN A 5 6.944 -5.188 -5.122 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.179 -4.108 -7.235 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.626 -3.500 -6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.804 -1.769 -5.294 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.348 -2.365 -5.871 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.127 -2.939 -8.645 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.020 -1.341 -9.392 1.00 0.00 H new ATOM 86 N GLY A 6 9.198 -6.232 -4.266 1.00 0.00 N ATOM 87 CA GLY A 6 10.408 -7.042 -4.189 1.00 0.00 C ATOM 88 C GLY A 6 11.612 -6.193 -3.798 1.00 0.00 C ATOM 89 O GLY A 6 12.428 -5.831 -4.646 1.00 0.00 O ATOM 0 H GLY A 6 8.475 -6.480 -3.591 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.269 -7.840 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.592 -7.519 -5.152 1.00 0.00 H new ATOM 105 N ALA A 8 12.504 -3.453 -3.798 1.00 0.00 N ATOM 106 CA ALA A 8 12.924 -2.573 -4.881 1.00 0.00 C ATOM 107 C ALA A 8 12.882 -1.117 -4.432 1.00 0.00 C ATOM 108 O ALA A 8 12.744 -0.208 -5.251 1.00 0.00 O ATOM 109 CB ALA A 8 12.006 -2.759 -6.090 1.00 0.00 C ATOM 0 HA ALA A 8 13.947 -2.830 -5.157 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.326 -2.098 -6.895 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.056 -3.794 -6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.981 -2.518 -5.809 1.00 0.00 H new ATOM 115 N ASN A 9 12.998 -0.902 -3.127 1.00 0.00 N ATOM 116 CA ASN A 9 12.966 0.451 -2.580 1.00 0.00 C ATOM 117 C ASN A 9 14.366 1.056 -2.565 1.00 0.00 C ATOM 118 O ASN A 9 15.218 0.654 -1.776 1.00 0.00 O ATOM 119 CB ASN A 9 12.412 0.427 -1.155 1.00 0.00 C ATOM 120 CG ASN A 9 12.185 1.847 -0.657 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.050 2.772 -1.457 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.138 2.077 0.627 1.00 0.00 N ATOM 0 H ASN A 9 13.114 -1.640 -2.432 1.00 0.00 H new ATOM 0 HA ASN A 9 12.321 1.061 -3.213 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.475 -0.129 -1.130 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.108 -0.091 -0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.989 3.026 0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.250 1.308 1.287 1.00 0.00 H new ATOM 129 N ARG A 10 14.592 2.028 -3.443 1.00 0.00 N ATOM 130 CA ARG A 10 15.889 2.687 -3.523 1.00 0.00 C ATOM 131 C ARG A 10 15.740 4.183 -3.276 1.00 0.00 C ATOM 132 O ARG A 10 16.638 4.968 -3.583 1.00 0.00 O ATOM 133 CB ARG A 10 16.508 2.458 -4.900 1.00 0.00 C ATOM 134 CG ARG A 10 17.267 1.130 -4.905 1.00 0.00 C ATOM 135 CD ARG A 10 16.361 0.029 -4.356 1.00 0.00 C ATOM 136 NE ARG A 10 16.755 -1.266 -4.900 1.00 0.00 N ATOM 137 CZ ARG A 10 16.552 -1.564 -6.179 1.00 0.00 C ATOM 138 NH1 ARG A 10 15.993 -0.691 -6.972 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 16.912 -2.730 -6.643 1.00 0.00 N ATOM 0 H ARG A 10 13.898 2.375 -4.105 1.00 0.00 H new ATOM 0 HA ARG A 10 16.540 2.263 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.730 2.447 -5.663 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.184 3.276 -5.147 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.585 0.884 -5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.169 1.211 -4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.421 0.008 -3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.323 0.240 -4.614 1.00 0.00 H new ATOM 0 HE ARG A 10 17.194 -1.954 -4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.712 0.220 -6.610 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.837 -0.920 -7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.349 -3.412 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.756 -2.958 -7.625 1.00 0.00 H new ATOM 153 N PHE A 11 14.597 4.572 -2.725 1.00 0.00 N ATOM 154 CA PHE A 11 14.336 5.979 -2.449 1.00 0.00 C ATOM 155 C PHE A 11 14.154 6.218 -0.961 1.00 0.00 C ATOM 156 O PHE A 11 14.318 7.338 -0.495 1.00 0.00 O ATOM 157 CB PHE A 11 13.080 6.432 -3.183 1.00 0.00 C ATOM 158 CG PHE A 11 11.981 5.428 -2.948 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.265 5.439 -1.746 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.677 4.486 -3.936 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.243 4.509 -1.532 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.655 3.555 -3.725 1.00 0.00 C ATOM 163 CZ PHE A 11 9.937 3.564 -2.523 1.00 0.00 C ATOM 0 H PHE A 11 13.842 3.939 -2.462 1.00 0.00 H new ATOM 0 HA PHE A 11 15.195 6.553 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.772 7.416 -2.829 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.282 6.526 -4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.502 6.166 -0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.232 4.478 -4.863 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.690 4.518 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.420 2.829 -4.489 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.149 2.844 -2.359 1.00 0.00 H new ATOM 185 N ILE A 13 14.886 3.263 1.709 1.00 0.00 N ATOM 186 CA ILE A 13 15.115 1.931 2.259 1.00 0.00 C ATOM 187 C ILE A 13 14.617 1.852 3.697 1.00 0.00 C ATOM 188 O ILE A 13 14.131 0.811 4.140 1.00 0.00 O ATOM 189 CB ILE A 13 16.607 1.599 2.212 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.263 2.339 1.042 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.788 0.093 2.016 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.376 2.230 -0.200 1.00 0.00 C ATOM 0 HA ILE A 13 14.563 1.209 1.658 1.00 0.00 H new ATOM 0 HB ILE A 13 17.073 1.908 3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.415 3.387 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.246 1.916 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.851 -0.144 1.982 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.323 -0.440 2.845 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.319 -0.211 1.080 1.00 0.00 H new ATOM 0 HD11 ILE A 13 16.846 2.758 -1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.247 1.180 -0.464 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.403 2.674 0.008 1.00 0.00 H new ATOM 204 N ASN A 14 14.740 2.958 4.419 1.00 0.00 N ATOM 205 CA ASN A 14 14.298 3.005 5.806 1.00 0.00 C ATOM 206 C ASN A 14 12.976 3.758 5.919 1.00 0.00 C ATOM 207 O ASN A 14 12.775 4.543 6.846 1.00 0.00 O ATOM 208 CB ASN A 14 15.355 3.693 6.668 1.00 0.00 C ATOM 209 CG ASN A 14 14.938 3.653 8.135 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.176 4.509 8.588 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.393 2.706 8.909 1.00 0.00 N ATOM 0 H ASN A 14 15.139 3.829 4.070 1.00 0.00 H new ATOM 0 HA ASN A 14 14.154 1.983 6.158 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.318 3.198 6.541 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.483 4.726 6.346 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.118 2.673 9.891 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.024 1.998 8.532 1.00 0.00 H new ATOM 218 N VAL A 15 12.079 3.518 4.968 1.00 0.00 N ATOM 219 CA VAL A 15 10.781 4.183 4.969 1.00 0.00 C ATOM 220 C VAL A 15 10.944 5.664 4.650 1.00 0.00 C ATOM 221 O VAL A 15 10.624 6.525 5.471 1.00 0.00 O ATOM 222 CB VAL A 15 10.112 4.021 6.336 1.00 0.00 C ATOM 223 CG1 VAL A 15 8.641 4.425 6.235 1.00 0.00 C ATOM 224 CG2 VAL A 15 10.210 2.559 6.780 1.00 0.00 C ATOM 0 H VAL A 15 12.225 2.873 4.192 1.00 0.00 H new ATOM 0 HA VAL A 15 10.154 3.724 4.204 1.00 0.00 H new ATOM 0 HB VAL A 15 10.614 4.658 7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.164 4.310 7.208 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.570 5.465 5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.138 3.788 5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.734 2.442 7.754 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.707 1.923 6.051 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.259 2.270 6.852 1.00 0.00 H new ATOM 234 N CYS A 16 11.441 5.954 3.452 1.00 0.00 N ATOM 235 CA CYS A 16 11.642 7.336 3.036 1.00 0.00 C ATOM 236 C CYS A 16 11.379 7.494 1.539 1.00 0.00 C ATOM 237 O CYS A 16 11.698 8.546 1.009 1.00 0.00 O ATOM 238 CB CYS A 16 13.071 7.777 3.376 1.00 0.00 C ATOM 239 SG CYS A 16 14.057 7.890 1.864 1.00 0.00 S ATOM 240 OXT CYS A 16 10.858 6.564 0.947 1.00 0.00 O ATOM 0 H CYS A 16 11.710 5.257 2.758 1.00 0.00 H new ATOM 0 HA CYS A 16 10.936 7.969 3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.052 8.743 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.526 7.066 4.065 1.00 0.00 H new ATOM 0 HG CYS A 16 13.456 8.665 1.011 1.00 0.00 H new