USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 81 hydrogens (27 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 4 NLE HN2 : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD NoAdj-H: A 11 LYS HZ3 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 0.790 -4.428 2.695 1.00 1.42 C HETATM 2 O ACE A 3 1.120 -5.292 3.500 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.854 -4.728 1.203 1.00 11.32 C HETATM 0 H1 ACE A 3 -0.140 -4.624 0.768 1.00 11.32 H new HETATM 0 H2 ACE A 3 1.536 -4.028 0.720 1.00 11.32 H new HETATM 0 H3 ACE A 3 1.212 -5.747 1.052 1.00 11.32 H new HETATM 7 N NLE A 4 0.373 -3.266 3.191 1.00 24.32 N HETATM 8 CA NLE A 4 -0.115 -2.102 2.402 1.00 22.54 C HETATM 9 C NLE A 4 1.016 -1.086 2.029 1.00 51.12 C HETATM 10 O NLE A 4 1.776 -0.610 2.879 1.00 4.44 O HETATM 11 CB NLE A 4 -1.297 -1.441 3.163 1.00 51.41 C HETATM 12 CG NLE A 4 -1.088 -1.003 4.640 1.00 53.53 C HETATM 13 CD NLE A 4 -2.311 -0.323 5.283 1.00 13.25 C HETATM 14 CE NLE A 4 -3.465 -1.284 5.607 1.00 21.12 C HETATM 0 HG3 NLE A 4 -0.822 -1.879 5.232 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -0.241 -0.318 4.686 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -3.809 -1.761 4.690 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -3.119 -2.046 6.305 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -4.287 -0.727 6.057 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -1.997 0.173 6.201 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -2.677 0.453 4.611 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -1.601 -0.560 2.598 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -2.134 -2.139 3.141 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.472 -2.463 1.437 1.00 22.54 H new ATOM 26 N ASP A 5 1.094 -0.743 0.735 1.00 42.23 N ATOM 27 CA ASP A 5 2.114 0.193 0.187 1.00 14.33 C ATOM 28 C ASP A 5 1.589 1.665 0.160 1.00 70.04 C ATOM 29 O ASP A 5 0.565 1.953 -0.468 1.00 71.01 O ATOM 30 CB ASP A 5 2.490 -0.284 -1.247 1.00 73.01 C ATOM 31 CG ASP A 5 3.495 -1.446 -1.340 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.388 -1.569 -0.500 1.00 41.31 O ATOM 0 H ASP A 5 0.453 -1.103 0.028 1.00 42.23 H new ATOM 0 HA ASP A 5 2.994 0.185 0.830 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.575 -0.582 -1.759 1.00 73.01 H new ATOM 0 HB3 ASP A 5 2.899 0.566 -1.794 1.00 73.01 H new ATOM 37 N TRP A 6 2.315 2.598 0.809 1.00 0.00 N ATOM 38 CA TRP A 6 1.950 4.047 0.860 1.00 0.00 C ATOM 39 C TRP A 6 1.839 4.745 -0.557 1.00 0.00 C ATOM 40 O TRP A 6 2.728 4.513 -1.386 1.00 0.00 O ATOM 41 CB TRP A 6 3.008 4.729 1.781 1.00 0.00 C ATOM 42 CG TRP A 6 2.755 6.209 2.121 1.00 0.00 C ATOM 43 CD1 TRP A 6 3.137 7.312 1.323 1.00 0.00 C ATOM 44 CD2 TRP A 6 2.033 6.751 3.172 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.671 8.532 1.852 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.984 8.158 2.993 1.00 0.00 C ATOM 47 CE3 TRP A 6 1.349 6.143 4.252 1.00 0.00 C ATOM 48 CZ2 TRP A 6 1.250 8.962 3.895 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.636 6.956 5.134 1.00 0.00 C ATOM 50 CH2 TRP A 6 0.587 8.345 4.959 1.00 0.00 C ATOM 0 H TRP A 6 3.173 2.378 1.316 1.00 0.00 H new ATOM 0 HA TRP A 6 0.942 4.155 1.260 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.064 4.167 2.713 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.983 4.649 1.301 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.717 7.229 0.416 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.808 9.472 1.480 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.378 5.072 4.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.203 10.033 3.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.113 6.507 5.965 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.028 8.949 5.658 1.00 0.00 H new ATOM 61 N PRO A 7 0.812 5.590 -0.887 1.00 22.14 N ATOM 62 CA PRO A 7 -0.223 6.098 0.074 1.00 10.30 C ATOM 63 C PRO A 7 -1.504 5.239 0.370 1.00 31.43 C ATOM 64 O PRO A 7 -2.423 5.729 1.030 1.00 11.54 O ATOM 65 CB PRO A 7 -0.535 7.464 -0.570 1.00 73.35 C ATOM 66 CG PRO A 7 -0.413 7.233 -2.076 1.00 73.14 C ATOM 67 CD PRO A 7 0.778 6.284 -2.194 1.00 50.35 C ATOM 0 HA PRO A 7 0.162 6.098 1.094 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.535 7.806 -0.304 1.00 73.35 H new ATOM 0 HB3 PRO A 7 0.164 8.228 -0.231 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.320 6.792 -2.490 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.238 8.166 -2.613 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.648 5.581 -3.016 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.704 6.827 -2.382 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.547 3.969 -0.056 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.644 3.010 0.273 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.193 2.019 1.394 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.787 2.577 2.764 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.713 3.278 3.533 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.526 2.290 3.284 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.393 3.711 4.817 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -1.140 3.419 5.360 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -0.803 3.802 6.659 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 0.444 3.476 7.184 1.00 44.51 C HETATM 85 CE2 4J2 A 8 -0.184 2.687 4.574 1.00 75.11 C HETATM 86 CE3 4J2 A 8 1.056 2.363 5.126 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.367 2.760 6.424 1.00 51.13 C HETATM 89 C 4J2 A 8 -3.108 2.193 -0.975 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.301 2.130 -1.277 1.00 52.33 O ATOM 101 N ARG A 9 -2.163 1.498 -1.633 1.00 0.00 N ATOM 102 CA ARG A 9 -2.441 0.352 -2.525 1.00 0.00 C ATOM 103 C ARG A 9 -2.075 -0.974 -1.782 1.00 0.00 C ATOM 104 O ARG A 9 -1.131 -1.047 -0.985 1.00 0.00 O ATOM 105 CB ARG A 9 -1.588 0.583 -3.799 1.00 0.00 C ATOM 106 CG ARG A 9 -1.796 -0.441 -4.934 1.00 0.00 C ATOM 107 CD ARG A 9 -0.970 -0.117 -6.188 1.00 0.00 C ATOM 108 NE ARG A 9 -1.199 -1.181 -7.195 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.623 -1.246 -8.393 1.00 0.00 C ATOM 110 NH1 ARG A 9 0.231 -0.367 -8.852 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.935 -2.249 -9.148 1.00 0.00 N ATOM 0 H ARG A 9 -1.170 1.718 -1.561 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.492 0.270 -2.803 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.808 1.578 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.535 0.576 -3.516 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.527 -1.434 -4.574 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.853 -0.473 -5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.259 0.854 -6.591 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.089 -0.055 -5.938 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.852 -1.925 -6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.495 0.434 -8.279 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.632 -0.483 -9.783 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.598 -2.950 -8.817 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.518 -2.339 -10.074 1.00 0.00 H new ATOM 124 N TRP A 10 -2.805 -2.049 -2.097 1.00 0.00 N ATOM 125 CA TRP A 10 -2.427 -3.415 -1.659 1.00 0.00 C ATOM 126 C TRP A 10 -1.483 -4.085 -2.713 1.00 0.00 C ATOM 127 O TRP A 10 -1.730 -4.043 -3.923 1.00 0.00 O ATOM 128 CB TRP A 10 -3.730 -4.208 -1.388 1.00 0.00 C ATOM 129 CG TRP A 10 -3.482 -5.547 -0.699 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.322 -6.760 -1.377 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.174 -5.804 0.621 1.00 0.00 C ATOM 132 NE1 TRP A 10 -2.909 -7.793 -0.511 1.00 0.00 N ATOM 133 CE2 TRP A 10 -2.818 -7.171 0.726 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.090 -4.946 1.745 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -2.366 -7.689 1.963 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -2.657 -5.483 2.958 1.00 0.00 C ATOM 137 CH2 TRP A 10 -2.295 -6.833 3.065 1.00 0.00 C ATOM 0 H TRP A 10 -3.660 -2.010 -2.652 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.852 -3.393 -0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.394 -3.605 -0.769 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.246 -4.382 -2.332 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.494 -6.889 -2.435 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.721 -8.769 -0.740 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.355 -3.902 1.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.081 -8.727 2.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.600 -4.848 3.829 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.956 -7.218 4.015 1.00 0.00 H new ATOM 148 N LYS A 11 -0.404 -4.720 -2.234 1.00 74.43 N ATOM 149 CA LYS A 11 0.652 -5.299 -3.096 1.00 4.20 C ATOM 150 C LYS A 11 0.245 -6.671 -3.736 1.00 11.04 C ATOM 151 O LYS A 11 0.538 -7.759 -3.246 1.00 35.41 O ATOM 152 CB LYS A 11 1.894 -5.365 -2.168 1.00 41.10 C ATOM 153 CG LYS A 11 3.242 -5.613 -2.864 1.00 44.10 C ATOM 154 CD LYS A 11 3.855 -4.409 -3.621 1.00 33.11 C ATOM 155 CE LYS A 11 4.402 -3.271 -2.731 1.00 70.12 C ATOM 156 NZ LYS A 11 3.384 -2.246 -2.406 1.00 43.51 N ATOM 0 H LYS A 11 -0.233 -4.850 -1.237 1.00 74.43 H new ATOM 0 HA LYS A 11 0.850 -4.695 -3.981 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.960 -4.428 -1.615 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.734 -6.157 -1.436 1.00 41.10 H new ATOM 0 HG2 LYS A 11 3.959 -5.946 -2.113 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.116 -6.433 -3.571 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.665 -4.774 -4.252 1.00 33.11 H new ATOM 0 HD3 LYS A 11 3.096 -3.995 -4.284 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.789 -3.696 -1.805 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.241 -2.793 -3.237 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 3.811 -1.510 -1.807 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.451 -6.671 -4.854 1.00 24.35 N TER 171 NH2 A 12