USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -97:sc= 0.383 USER MOD Set 1.2: A 8 GLN : amide:sc= -0.192 K(o=0.19,f=-0.81!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.999 1.079 0.247 1.00 54.12 N ATOM 2 CA GLY A 1 9.830 -0.087 0.013 1.00 65.43 C ATOM 3 C GLY A 1 9.016 -1.347 -0.202 1.00 62.31 C ATOM 4 O GLY A 1 9.143 -2.007 -1.234 1.00 74.54 O ATOM 0 H2 GLY A 1 9.603 1.913 0.388 1.00 54.12 H new ATOM 0 HA2 GLY A 1 10.459 0.089 -0.860 1.00 65.43 H new ATOM 0 HA3 GLY A 1 10.497 -0.230 0.863 1.00 65.43 H new ATOM 8 N ARG A 2 8.179 -1.683 0.774 1.00 15.03 N ATOM 9 CA ARG A 2 7.342 -2.874 0.687 1.00 24.10 C ATOM 10 C ARG A 2 5.997 -2.548 0.046 1.00 14.34 C ATOM 11 O ARG A 2 5.561 -1.397 0.011 1.00 12.41 O ATOM 12 CB ARG A 2 7.126 -3.472 2.078 1.00 15.10 C ATOM 13 CG ARG A 2 8.240 -4.406 2.521 1.00 64.11 C ATOM 14 CD ARG A 2 7.749 -5.413 3.549 1.00 31.04 C ATOM 15 NE ARG A 2 6.925 -6.455 2.943 1.00 61.24 N ATOM 16 CZ ARG A 2 6.323 -7.413 3.640 1.00 2.31 C ATOM 17 NH1 ARG A 2 6.451 -7.459 4.959 1.00 14.53 N ATOM 18 NH2 ARG A 2 5.590 -8.327 3.017 1.00 11.32 N ATOM 0 H ARG A 2 8.062 -1.147 1.634 1.00 15.03 H new ATOM 0 HA ARG A 2 7.855 -3.604 0.060 1.00 24.10 H new ATOM 0 HB2 ARG A 2 7.034 -2.662 2.802 1.00 15.10 H new ATOM 0 HB3 ARG A 2 6.182 -4.017 2.087 1.00 15.10 H new ATOM 0 HG2 ARG A 2 8.639 -4.934 1.655 1.00 64.11 H new ATOM 0 HG3 ARG A 2 9.058 -3.823 2.944 1.00 64.11 H new ATOM 0 HD2 ARG A 2 8.605 -5.870 4.046 1.00 31.04 H new ATOM 0 HD3 ARG A 2 7.173 -4.896 4.317 1.00 31.04 H new ATOM 0 HE ARG A 2 6.805 -6.447 1.930 1.00 61.24 H new ATOM 0 HH11 ARG A 2 7.013 -6.758 5.442 1.00 14.53 H new ATOM 0 HH12 ARG A 2 5.988 -8.196 5.491 1.00 14.53 H new ATOM 0 HH21 ARG A 2 5.488 -8.295 2.003 1.00 11.32 H new ATOM 0 HH22 ARG A 2 5.128 -9.062 3.553 1.00 11.32 H new ATOM 32 N PRO A 3 5.322 -3.584 -0.474 1.00 35.42 N ATOM 33 CA PRO A 3 4.016 -3.433 -1.122 1.00 44.24 C ATOM 34 C PRO A 3 2.913 -3.085 -0.130 1.00 12.21 C ATOM 35 O PRO A 3 2.770 -3.731 0.909 1.00 63.35 O ATOM 36 CB PRO A 3 3.766 -4.812 -1.740 1.00 22.03 C ATOM 37 CG PRO A 3 4.565 -5.751 -0.905 1.00 45.43 C ATOM 38 CD PRO A 3 5.782 -4.983 -0.466 1.00 54.13 C ATOM 0 HA PRO A 3 4.012 -2.619 -1.847 1.00 44.24 H new ATOM 0 HB2 PRO A 3 2.707 -5.068 -1.721 1.00 22.03 H new ATOM 0 HB3 PRO A 3 4.082 -4.842 -2.783 1.00 22.03 H new ATOM 0 HG2 PRO A 3 3.990 -6.095 -0.045 1.00 45.43 H new ATOM 0 HG3 PRO A 3 4.847 -6.636 -1.475 1.00 45.43 H new ATOM 0 HD2 PRO A 3 6.116 -5.291 0.525 1.00 54.13 H new ATOM 0 HD3 PRO A 3 6.620 -5.135 -1.146 1.00 54.13 H new ATOM 46 N CYS A 4 2.131 -2.061 -0.456 1.00 31.22 N ATOM 47 CA CYS A 4 1.039 -1.627 0.407 1.00 3.31 C ATOM 48 C CYS A 4 -0.306 -1.799 -0.291 1.00 54.23 C ATOM 49 O CYS A 4 -0.753 -0.919 -1.029 1.00 75.34 O ATOM 50 CB CYS A 4 1.232 -0.164 0.811 1.00 34.35 C ATOM 51 SG CYS A 4 0.767 0.198 2.536 1.00 61.22 S ATOM 0 H CYS A 4 2.234 -1.516 -1.312 1.00 31.22 H new ATOM 0 HA CYS A 4 1.047 -2.249 1.302 1.00 3.31 H new ATOM 0 HB2 CYS A 4 2.277 0.108 0.663 1.00 34.35 H new ATOM 0 HB3 CYS A 4 0.641 0.466 0.147 1.00 34.35 H new ATOM 56 N TYR A 5 -0.948 -2.938 -0.054 1.00 30.24 N ATOM 57 CA TYR A 5 -2.242 -3.227 -0.661 1.00 13.11 C ATOM 58 C TYR A 5 -3.307 -3.453 0.408 1.00 23.20 C ATOM 59 O TYR A 5 -3.320 -4.483 1.081 1.00 61.22 O ATOM 60 CB TYR A 5 -2.142 -4.457 -1.564 1.00 24.20 C ATOM 61 CG TYR A 5 -1.288 -4.238 -2.793 1.00 64.22 C ATOM 62 CD1 TYR A 5 0.096 -4.170 -2.698 1.00 23.02 C ATOM 63 CD2 TYR A 5 -1.866 -4.101 -4.049 1.00 11.13 C ATOM 64 CE1 TYR A 5 0.880 -3.969 -3.818 1.00 45.54 C ATOM 65 CE2 TYR A 5 -1.091 -3.901 -5.175 1.00 72.22 C ATOM 66 CZ TYR A 5 0.282 -3.835 -5.054 1.00 42.43 C ATOM 67 OH TYR A 5 1.059 -3.637 -6.172 1.00 33.23 O ATOM 0 H TYR A 5 -0.593 -3.676 0.554 1.00 30.24 H new ATOM 0 HA TYR A 5 -2.533 -2.366 -1.262 1.00 13.11 H new ATOM 0 HB2 TYR A 5 -1.731 -5.287 -0.989 1.00 24.20 H new ATOM 0 HB3 TYR A 5 -3.144 -4.751 -1.876 1.00 24.20 H new ATOM 0 HD1 TYR A 5 0.568 -4.276 -1.732 1.00 23.02 H new ATOM 0 HD2 TYR A 5 -2.940 -4.152 -4.147 1.00 11.13 H new ATOM 0 HE1 TYR A 5 1.955 -3.917 -3.726 1.00 45.54 H new ATOM 0 HE2 TYR A 5 -1.557 -3.797 -6.144 1.00 72.22 H new ATOM 0 HH TYR A 5 0.483 -3.564 -6.962 1.00 33.23 H new ATOM 77 N THR A 6 -4.201 -2.480 0.558 1.00 12.11 N ATOM 78 CA THR A 6 -5.270 -2.571 1.544 1.00 32.43 C ATOM 79 C THR A 6 -6.495 -1.777 1.101 1.00 32.54 C ATOM 80 O THR A 6 -6.446 -1.037 0.118 1.00 25.41 O ATOM 81 CB THR A 6 -4.810 -2.057 2.921 1.00 43.02 C ATOM 82 OG1 THR A 6 -4.372 -0.697 2.815 1.00 63.24 O ATOM 83 CG2 THR A 6 -3.681 -2.917 3.470 1.00 43.01 C ATOM 0 H THR A 6 -4.205 -1.620 0.009 1.00 12.11 H new ATOM 0 HA THR A 6 -5.534 -3.625 1.628 1.00 32.43 H new ATOM 0 HB THR A 6 -5.655 -2.114 3.607 1.00 43.02 H new ATOM 0 HG1 THR A 6 -3.397 -0.674 2.718 1.00 63.24 H new ATOM 0 HG21 THR A 6 -3.373 -2.535 4.443 1.00 43.01 H new ATOM 0 HG22 THR A 6 -4.026 -3.945 3.577 1.00 43.01 H new ATOM 0 HG23 THR A 6 -2.835 -2.888 2.784 1.00 43.01 H new ATOM 91 N LEU A 7 -7.592 -1.935 1.833 1.00 34.41 N ATOM 92 CA LEU A 7 -8.830 -1.231 1.517 1.00 52.43 C ATOM 93 C LEU A 7 -8.600 0.275 1.453 1.00 73.43 C ATOM 94 O LEU A 7 -9.202 0.970 0.636 1.00 40.32 O ATOM 95 CB LEU A 7 -9.902 -1.552 2.560 1.00 33.14 C ATOM 96 CG LEU A 7 -10.779 -2.771 2.270 1.00 25.14 C ATOM 97 CD1 LEU A 7 -10.058 -4.051 2.660 1.00 60.21 C ATOM 98 CD2 LEU A 7 -12.108 -2.659 3.003 1.00 44.34 C ATOM 0 H LEU A 7 -7.650 -2.544 2.649 1.00 34.41 H new ATOM 0 HA LEU A 7 -9.171 -1.568 0.538 1.00 52.43 H new ATOM 0 HB2 LEU A 7 -9.411 -1.703 3.521 1.00 33.14 H new ATOM 0 HB3 LEU A 7 -10.549 -0.681 2.666 1.00 33.14 H new ATOM 0 HG LEU A 7 -10.980 -2.804 1.199 1.00 25.14 H new ATOM 0 HD11 LEU A 7 -10.697 -4.908 2.447 1.00 60.21 H new ATOM 0 HD12 LEU A 7 -9.134 -4.136 2.089 1.00 60.21 H new ATOM 0 HD13 LEU A 7 -9.826 -4.028 3.725 1.00 60.21 H new ATOM 0 HD21 LEU A 7 -12.719 -3.535 2.785 1.00 44.34 H new ATOM 0 HD22 LEU A 7 -11.928 -2.601 4.076 1.00 44.34 H new ATOM 0 HD23 LEU A 7 -12.631 -1.761 2.673 1.00 44.34 H new ATOM 110 N GLN A 8 -7.724 0.772 2.321 1.00 35.10 N ATOM 111 CA GLN A 8 -7.413 2.195 2.362 1.00 12.15 C ATOM 112 C GLN A 8 -6.580 2.606 1.153 1.00 10.24 C ATOM 113 O GLN A 8 -6.530 3.782 0.791 1.00 74.12 O ATOM 114 CB GLN A 8 -6.667 2.540 3.652 1.00 62.41 C ATOM 115 CG GLN A 8 -7.528 2.436 4.901 1.00 50.34 C ATOM 116 CD GLN A 8 -7.544 1.036 5.484 1.00 23.33 C ATOM 117 OE1 GLN A 8 -6.541 0.323 5.443 1.00 42.30 O ATOM 118 NE2 GLN A 8 -8.685 0.636 6.032 1.00 44.23 N ATOM 0 H GLN A 8 -7.218 0.210 3.005 1.00 35.10 H new ATOM 0 HA GLN A 8 -8.353 2.746 2.337 1.00 12.15 H new ATOM 0 HB2 GLN A 8 -5.810 1.874 3.755 1.00 62.41 H new ATOM 0 HB3 GLN A 8 -6.275 3.554 3.575 1.00 62.41 H new ATOM 0 HG2 GLN A 8 -7.158 3.134 5.652 1.00 50.34 H new ATOM 0 HG3 GLN A 8 -8.548 2.737 4.661 1.00 50.34 H new ATOM 0 HE21 GLN A 8 -9.492 1.260 6.044 1.00 44.23 H new ATOM 0 HE22 GLN A 8 -8.755 -0.296 6.441 1.00 44.23 H new ATOM 127 N SER A 9 -5.927 1.630 0.532 1.00 63.53 N ATOM 128 CA SER A 9 -5.092 1.889 -0.635 1.00 22.34 C ATOM 129 C SER A 9 -3.864 2.713 -0.252 1.00 54.02 C ATOM 130 O SER A 9 -3.528 3.692 -0.917 1.00 23.34 O ATOM 131 CB SER A 9 -5.896 2.622 -1.710 1.00 4.22 C ATOM 132 OG SER A 9 -5.357 2.384 -2.999 1.00 4.41 O ATOM 0 H SER A 9 -5.960 0.651 0.818 1.00 63.53 H new ATOM 0 HA SER A 9 -4.757 0.931 -1.032 1.00 22.34 H new ATOM 0 HB2 SER A 9 -6.935 2.293 -1.680 1.00 4.22 H new ATOM 0 HB3 SER A 9 -5.895 3.692 -1.503 1.00 4.22 H new ATOM 0 HG SER A 9 -5.889 2.862 -3.669 1.00 4.41 H new ATOM 138 N CYS A 10 -3.201 2.308 0.825 1.00 63.41 N ATOM 139 CA CYS A 10 -2.012 3.005 1.300 1.00 11.42 C ATOM 140 C CYS A 10 -0.912 2.984 0.243 1.00 45.00 C ATOM 141 O CYS A 10 -0.838 2.065 -0.575 1.00 31.44 O ATOM 142 CB CYS A 10 -1.504 2.369 2.595 1.00 42.41 C ATOM 143 SG CYS A 10 -1.260 0.567 2.491 1.00 35.11 S ATOM 0 H CYS A 10 -3.467 1.499 1.386 1.00 63.41 H new ATOM 0 HA CYS A 10 -2.283 4.042 1.497 1.00 11.42 H new ATOM 0 HB2 CYS A 10 -0.559 2.838 2.871 1.00 42.41 H new ATOM 0 HB3 CYS A 10 -2.212 2.584 3.395 1.00 42.41 H new ATOM 148 N PHE A 11 -0.057 4.001 0.266 1.00 3.45 N ATOM 149 CA PHE A 11 1.040 4.100 -0.690 1.00 12.13 C ATOM 150 C PHE A 11 2.191 3.180 -0.294 1.00 42.12 C ATOM 151 O PHE A 11 2.357 2.818 0.870 1.00 64.31 O ATOM 152 CB PHE A 11 1.535 5.545 -0.782 1.00 62.20 C ATOM 153 CG PHE A 11 0.642 6.435 -1.599 1.00 20.40 C ATOM 154 CD1 PHE A 11 0.697 6.411 -2.983 1.00 41.23 C ATOM 155 CD2 PHE A 11 -0.252 7.294 -0.982 1.00 20.13 C ATOM 156 CE1 PHE A 11 -0.123 7.229 -3.736 1.00 54.40 C ATOM 157 CE2 PHE A 11 -1.075 8.115 -1.730 1.00 2.13 C ATOM 158 CZ PHE A 11 -1.011 8.081 -3.110 1.00 73.10 C ATOM 0 H PHE A 11 -0.103 4.768 0.936 1.00 3.45 H new ATOM 0 HA PHE A 11 0.668 3.788 -1.666 1.00 12.13 H new ATOM 0 HB2 PHE A 11 1.621 5.956 0.224 1.00 62.20 H new ATOM 0 HB3 PHE A 11 2.535 5.551 -1.216 1.00 62.20 H new ATOM 0 HD1 PHE A 11 1.388 5.746 -3.479 1.00 41.23 H new ATOM 0 HD2 PHE A 11 -0.307 7.323 0.096 1.00 20.13 H new ATOM 0 HE1 PHE A 11 -0.069 7.202 -4.814 1.00 54.40 H new ATOM 0 HE2 PHE A 11 -1.767 8.782 -1.237 1.00 2.13 H new ATOM 0 HZ PHE A 11 -1.654 8.719 -3.698 1.00 73.10 H new ATOM 168 N PRO A 12 3.005 2.791 -1.287 1.00 52.25 N ATOM 169 CA PRO A 12 4.154 1.908 -1.068 1.00 41.21 C ATOM 170 C PRO A 12 5.271 2.593 -0.289 1.00 21.33 C ATOM 171 O PRO A 12 5.432 3.812 -0.359 1.00 62.22 O ATOM 172 CB PRO A 12 4.620 1.573 -2.487 1.00 53.33 C ATOM 173 CG PRO A 12 4.154 2.719 -3.318 1.00 44.23 C ATOM 174 CD PRO A 12 2.865 3.184 -2.700 1.00 65.04 C ATOM 0 HA PRO A 12 3.888 1.033 -0.474 1.00 41.21 H new ATOM 0 HB2 PRO A 12 5.704 1.465 -2.533 1.00 53.33 H new ATOM 0 HB3 PRO A 12 4.191 0.633 -2.833 1.00 53.33 H new ATOM 0 HG2 PRO A 12 4.893 3.520 -3.327 1.00 44.23 H new ATOM 0 HG3 PRO A 12 4.002 2.414 -4.353 1.00 44.23 H new ATOM 0 HD2 PRO A 12 2.733 4.261 -2.807 1.00 65.04 H new ATOM 0 HD3 PRO A 12 2.001 2.709 -3.166 1.00 65.04 H new ATOM 182 N ASP A 13 6.040 1.802 0.452 1.00 2.45 N ATOM 183 CA ASP A 13 7.145 2.334 1.243 1.00 55.12 C ATOM 184 C ASP A 13 8.278 1.318 1.345 1.00 43.52 C ATOM 185 O ASP A 13 8.584 0.820 2.428 1.00 73.22 O ATOM 186 CB ASP A 13 6.659 2.715 2.643 1.00 14.44 C ATOM 187 CG ASP A 13 5.595 3.796 2.612 1.00 43.35 C ATOM 188 OD1 ASP A 13 4.412 3.456 2.401 1.00 13.43 O ATOM 189 OD2 ASP A 13 5.945 4.978 2.800 1.00 25.44 O ATOM 0 H ASP A 13 5.919 0.792 0.522 1.00 2.45 H new ATOM 0 HA ASP A 13 7.523 3.225 0.742 1.00 55.12 H new ATOM 0 HB2 ASP A 13 6.260 1.830 3.139 1.00 14.44 H new ATOM 0 HB3 ASP A 13 7.505 3.059 3.237 1.00 14.44 H new TER 194 ASP A 13