USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.125 K(o=-0.12,f=-1) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0532 X(o=-0.053,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.007 -0.032 5.122 1.00 0.00 N ATOM 60 CA LEU A 5 8.002 0.470 6.108 1.00 0.00 C ATOM 61 C LEU A 5 9.381 -0.106 5.783 1.00 0.00 C ATOM 62 O LEU A 5 10.398 0.465 6.122 1.00 0.00 O ATOM 63 CB LEU A 5 7.592 0.027 7.513 1.00 0.00 C ATOM 64 CG LEU A 5 8.033 1.082 8.527 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.527 0.701 9.920 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.562 1.162 8.546 1.00 0.00 C ATOM 0 HA LEU A 5 8.040 1.558 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.512 -0.111 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.047 -0.934 7.751 1.00 0.00 H new ATOM 0 HG LEU A 5 7.619 2.050 8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.843 1.455 10.641 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.439 0.644 9.909 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.938 -0.268 10.204 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.878 1.914 9.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.974 0.193 8.827 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.924 1.436 7.555 1.00 0.00 H new ATOM 78 N ALA A 6 9.423 -1.237 5.134 1.00 0.00 N ATOM 79 CA ALA A 6 10.740 -1.848 4.798 1.00 0.00 C ATOM 80 C ALA A 6 11.304 -1.194 3.532 1.00 0.00 C ATOM 81 O ALA A 6 12.480 -0.901 3.452 1.00 0.00 O ATOM 82 CB ALA A 6 10.563 -3.350 4.561 1.00 0.00 C ATOM 0 H ALA A 6 8.606 -1.763 4.823 1.00 0.00 H new ATOM 0 HA ALA A 6 11.432 -1.690 5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.527 -3.796 4.315 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.167 -3.816 5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.869 -3.509 3.736 1.00 0.00 H new ATOM 105 N ASN A 8 11.532 1.462 2.831 1.00 0.00 N ATOM 106 CA ASN A 8 12.310 2.602 3.369 1.00 0.00 C ATOM 107 C ASN A 8 13.807 2.312 3.232 1.00 0.00 C ATOM 108 O ASN A 8 14.568 3.127 2.749 1.00 0.00 O ATOM 109 CB ASN A 8 11.973 2.728 4.855 1.00 0.00 C ATOM 110 CG ASN A 8 12.103 4.182 5.303 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.728 5.091 4.590 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.617 4.435 6.474 1.00 0.00 N ATOM 0 HA ASN A 8 12.068 3.516 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.959 2.373 5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.641 2.098 5.442 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.705 5.399 6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.931 3.669 7.070 1.00 0.00 H new ATOM 119 N GLN A 9 14.233 1.159 3.665 1.00 0.00 N ATOM 120 CA GLN A 9 15.677 0.811 3.577 1.00 0.00 C ATOM 121 C GLN A 9 16.050 0.494 2.126 1.00 0.00 C ATOM 122 O GLN A 9 17.058 0.948 1.622 1.00 0.00 O ATOM 123 CB GLN A 9 15.948 -0.412 4.454 1.00 0.00 C ATOM 124 CG GLN A 9 17.267 -0.223 5.203 1.00 0.00 C ATOM 125 CD GLN A 9 17.482 -1.394 6.164 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.706 -1.596 7.077 1.00 0.00 O ATOM 127 NE2 GLN A 9 18.510 -2.180 5.996 1.00 0.00 N ATOM 0 H GLN A 9 13.640 0.439 4.078 1.00 0.00 H new ATOM 0 HA GLN A 9 16.277 1.654 3.920 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.132 -0.552 5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.993 -1.311 3.839 1.00 0.00 H new ATOM 0 HG2 GLN A 9 18.094 -0.163 4.495 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.252 0.716 5.756 1.00 0.00 H new ATOM 0 HE21 GLN A 9 19.162 -2.011 5.230 1.00 0.00 H new ATOM 0 HE22 GLN A 9 18.662 -2.964 6.631 1.00 0.00 H new ATOM 153 N PHE A 11 14.967 1.640 -0.345 1.00 0.00 N ATOM 154 CA PHE A 11 14.925 2.904 -1.113 1.00 0.00 C ATOM 155 C PHE A 11 16.210 3.705 -0.889 1.00 0.00 C ATOM 156 O PHE A 11 16.842 4.152 -1.825 1.00 0.00 O ATOM 157 CB PHE A 11 13.732 3.696 -0.620 1.00 0.00 C ATOM 158 CG PHE A 11 13.638 5.003 -1.366 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.457 5.006 -2.754 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.732 6.214 -0.671 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.368 6.219 -3.447 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.644 7.427 -1.363 1.00 0.00 C ATOM 163 CZ PHE A 11 13.462 7.430 -2.751 1.00 0.00 C ATOM 0 HA PHE A 11 14.839 2.697 -2.180 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.818 3.120 -0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.826 3.884 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.386 4.072 -3.291 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.873 6.212 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.227 6.221 -4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.717 8.361 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.394 8.366 -3.285 1.00 0.00 H new ATOM 173 N ALA A 12 16.594 3.897 0.340 1.00 0.00 N ATOM 174 CA ALA A 12 17.831 4.677 0.619 1.00 0.00 C ATOM 175 C ALA A 12 19.018 4.046 -0.115 1.00 0.00 C ATOM 176 O ALA A 12 19.900 4.734 -0.588 1.00 0.00 O ATOM 177 CB ALA A 12 18.105 4.674 2.125 1.00 0.00 C ATOM 0 H ALA A 12 16.105 3.548 1.164 1.00 0.00 H new ATOM 0 HA ALA A 12 17.697 5.702 0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.010 5.245 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.263 5.127 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.237 3.648 2.469 1.00 0.00 H new ATOM 183 N ARG A 13 19.053 2.745 -0.203 1.00 0.00 N ATOM 184 CA ARG A 13 20.191 2.073 -0.896 1.00 0.00 C ATOM 185 C ARG A 13 19.917 1.966 -2.401 1.00 0.00 C ATOM 186 O ARG A 13 20.829 1.834 -3.192 1.00 0.00 O ATOM 187 CB ARG A 13 20.389 0.671 -0.313 1.00 0.00 C ATOM 188 CG ARG A 13 20.822 0.776 1.152 1.00 0.00 C ATOM 189 CD ARG A 13 22.303 1.157 1.225 1.00 0.00 C ATOM 190 NE ARG A 13 22.783 1.028 2.630 1.00 0.00 N ATOM 191 CZ ARG A 13 23.114 -0.143 3.104 1.00 0.00 C ATOM 192 NH1 ARG A 13 23.948 -0.901 2.445 1.00 0.00 N ATOM 193 NH2 ARG A 13 22.615 -0.553 4.236 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.343 2.117 0.175 1.00 0.00 H new ATOM 0 HA ARG A 13 21.092 2.667 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.463 0.102 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.142 0.131 -0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.218 1.523 1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.655 -0.174 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.888 0.512 0.569 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.444 2.179 0.874 1.00 0.00 H new ATOM 0 HE ARG A 13 22.853 1.855 3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.341 -0.578 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.207 -1.816 2.815 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.966 0.041 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.874 -1.468 4.606 1.00 0.00 H new ATOM 224 N LEU A 15 19.607 3.970 -4.566 1.00 0.00 N ATOM 225 CA LEU A 15 20.521 4.873 -5.323 1.00 0.00 C ATOM 226 C LEU A 15 21.761 4.088 -5.755 1.00 0.00 C ATOM 227 O LEU A 15 22.314 4.312 -6.814 1.00 0.00 O ATOM 228 CB LEU A 15 20.947 6.054 -4.440 1.00 0.00 C ATOM 229 CG LEU A 15 20.362 5.897 -3.035 1.00 0.00 C ATOM 230 CD1 LEU A 15 21.027 6.903 -2.093 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.855 6.164 -3.072 1.00 0.00 C ATOM 0 HA LEU A 15 20.000 5.256 -6.201 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.035 6.104 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.606 6.990 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 15 20.544 4.883 -2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.612 6.793 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.101 6.718 -2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.843 7.915 -2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.441 6.051 -2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 15 18.674 7.178 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.376 5.453 -3.745 1.00 0.00 H new ATOM 243 N ALA A 16 22.200 3.164 -4.944 1.00 0.00 N ATOM 244 CA ALA A 16 23.401 2.361 -5.306 1.00 0.00 C ATOM 245 C ALA A 16 23.304 1.928 -6.770 1.00 0.00 C ATOM 246 O ALA A 16 24.275 1.511 -7.368 1.00 0.00 O ATOM 247 CB ALA A 16 23.467 1.122 -4.412 1.00 0.00 C ATOM 0 H ALA A 16 21.778 2.931 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 16 24.299 2.963 -5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.345 0.531 -4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.534 1.429 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.569 0.521 -4.556 1.00 0.00 H new ATOM 253 N ASN A 17 22.138 2.023 -7.350 1.00 0.00 N ATOM 254 CA ASN A 17 21.981 1.613 -8.774 1.00 0.00 C ATOM 255 C ASN A 17 21.285 2.730 -9.557 1.00 0.00 C ATOM 256 O ASN A 17 21.700 3.871 -9.516 1.00 0.00 O ATOM 257 CB ASN A 17 21.142 0.336 -8.845 1.00 0.00 C ATOM 258 CG ASN A 17 21.794 -0.747 -7.984 1.00 0.00 C ATOM 259 OD1 ASN A 17 22.960 -1.048 -8.147 1.00 0.00 O ATOM 260 ND2 ASN A 17 21.086 -1.351 -7.069 1.00 0.00 N ATOM 0 H ASN A 17 21.289 2.366 -6.900 1.00 0.00 H new ATOM 0 HA ASN A 17 22.963 1.427 -9.209 1.00 0.00 H new ATOM 0 HB2 ASN A 17 20.129 0.533 -8.495 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.062 -0.003 -9.878 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.511 -2.076 -6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.107 -1.098 -6.932 1.00 0.00 H new