USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 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=-0.00118 (180deg=-0.00118) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 1.725 -3.735 2.684 1.00 1.42 C HETATM 2 O ACE A 3 1.093 -4.104 1.697 1.00 25.23 O HETATM 3 CH3 ACE A 3 2.740 -4.653 3.336 1.00 11.32 C HETATM 0 H1 ACE A 3 3.723 -4.184 3.312 1.00 11.32 H new HETATM 0 H2 ACE A 3 2.452 -4.838 4.371 1.00 11.32 H new HETATM 0 H3 ACE A 3 2.776 -5.599 2.795 1.00 11.32 H new HETATM 7 N NLE A 4 1.574 -2.539 3.253 1.00 24.32 N HETATM 8 CA NLE A 4 0.620 -1.516 2.741 1.00 22.54 C HETATM 9 C NLE A 4 1.371 -0.201 2.377 1.00 51.12 C HETATM 10 O NLE A 4 1.971 0.462 3.230 1.00 4.44 O HETATM 11 CB NLE A 4 -0.481 -1.302 3.799 1.00 51.41 C HETATM 12 CG NLE A 4 -1.741 -0.566 3.299 1.00 53.53 C HETATM 13 CD NLE A 4 -2.861 -0.460 4.349 1.00 13.25 C HETATM 14 CE NLE A 4 -2.576 0.570 5.455 1.00 21.12 C HETATM 0 HG3 NLE A 4 -1.460 0.438 2.979 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -2.128 -1.084 2.421 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -1.663 0.295 5.982 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -2.454 1.558 5.010 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -3.409 0.589 6.158 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -3.792 -0.194 3.849 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -3.012 -1.438 4.806 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -0.780 -2.274 4.191 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -0.058 -0.739 4.631 1.00 51.41 H new HETATM 0 HA NLE A 4 0.148 -1.859 1.820 1.00 22.54 H new ATOM 26 N ASP A 5 1.321 0.160 1.093 1.00 42.23 N ATOM 27 CA ASP A 5 2.164 1.248 0.518 1.00 14.33 C ATOM 28 C ASP A 5 1.308 2.463 0.003 1.00 70.04 C ATOM 29 O ASP A 5 0.363 2.223 -0.762 1.00 71.01 O ATOM 30 CB ASP A 5 2.996 0.690 -0.662 1.00 73.01 C ATOM 31 CG ASP A 5 4.033 -0.397 -0.346 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.780 -0.297 0.628 1.00 41.31 O ATOM 0 H ASP A 5 0.703 -0.282 0.413 1.00 42.23 H new ATOM 0 HA ASP A 5 2.813 1.608 1.317 1.00 14.33 H new ATOM 0 HB2 ASP A 5 2.303 0.289 -1.402 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.516 1.525 -1.131 1.00 73.01 H new ATOM 37 N PRO A 6 1.612 3.762 0.317 1.00 64.04 N ATOM 38 CA PRO A 6 0.894 4.932 -0.266 1.00 44.43 C ATOM 39 C PRO A 6 0.804 5.030 -1.836 1.00 31.44 C ATOM 40 O PRO A 6 1.811 4.733 -2.492 1.00 1.02 O ATOM 41 CB PRO A 6 1.671 6.127 0.322 1.00 53.11 C ATOM 42 CG PRO A 6 2.263 5.621 1.635 1.00 4.15 C ATOM 43 CD PRO A 6 2.576 4.148 1.367 1.00 41.55 C ATOM 0 HA PRO A 6 -0.164 4.872 -0.010 1.00 44.43 H new ATOM 0 HB2 PRO A 6 2.454 6.460 -0.359 1.00 53.11 H new ATOM 0 HB3 PRO A 6 1.012 6.979 0.491 1.00 53.11 H new ATOM 0 HG2 PRO A 6 3.162 6.175 1.906 1.00 4.15 H new ATOM 0 HG3 PRO A 6 1.558 5.734 2.459 1.00 4.15 H new ATOM 0 HD2 PRO A 6 3.605 4.013 1.033 1.00 41.55 H new ATOM 0 HD3 PRO A 6 2.451 3.544 2.265 1.00 41.55 H new ATOM 51 N PRO A 7 -0.335 5.423 -2.485 1.00 22.14 N ATOM 52 CA PRO A 7 -1.573 5.927 -1.808 1.00 10.30 C ATOM 53 C PRO A 7 -2.611 4.893 -1.234 1.00 31.43 C ATOM 54 O PRO A 7 -3.749 5.273 -0.945 1.00 11.54 O ATOM 55 CB PRO A 7 -2.159 6.797 -2.943 1.00 73.35 C ATOM 56 CG PRO A 7 -1.782 6.077 -4.239 1.00 73.14 C ATOM 57 CD PRO A 7 -0.377 5.549 -3.957 1.00 50.35 C ATOM 0 HA PRO A 7 -1.329 6.420 -0.867 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -3.240 6.893 -2.847 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -1.746 7.805 -2.919 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.477 5.268 -4.466 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -1.792 6.755 -5.093 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.205 4.590 -4.445 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.388 6.234 -4.322 1.00 50.35 H new HETATM 65 N 4J2 A 8 -2.225 3.625 -1.014 1.00 55.11 N HETATM 66 CA 4J2 A 8 -3.077 2.588 -0.369 1.00 24.43 C HETATM 67 CB 4J2 A 8 -2.502 2.175 1.018 1.00 10.34 C HETATM 68 CG 4J2 A 8 -2.123 3.245 2.052 1.00 12.23 C HETATM 69 CD1 4J2 A 8 -0.900 3.160 2.710 1.00 0.11 C HETATM 70 CD2 4J2 A 8 -2.975 4.310 2.314 1.00 72.21 C HETATM 71 CE1 4J2 A 8 -0.495 4.139 3.606 1.00 51.02 C HETATM 72 CZ1 4J2 A 8 -1.311 5.245 3.839 1.00 50.12 C HETATM 73 CZ2 4J2 A 8 -0.896 6.281 4.674 1.00 30.24 C HETATM 74 CZ3 4J2 A 8 -1.724 7.381 4.884 1.00 44.51 C HETATM 75 CE2 4J2 A 8 -2.590 5.331 3.185 1.00 75.11 C HETATM 76 CE3 4J2 A 8 -3.399 6.443 3.414 1.00 3.32 C HETATM 77 CE4 4J2 A 8 -2.966 7.460 4.261 1.00 51.13 C HETATM 78 C 4J2 A 8 -3.261 1.317 -1.257 1.00 22.34 C HETATM 80 O 4J2 A 8 -4.377 0.813 -1.390 1.00 52.33 O ATOM 91 N ARG A 9 -2.153 0.754 -1.781 1.00 0.00 N ATOM 92 CA ARG A 9 -2.110 -0.637 -2.294 1.00 0.00 C ATOM 93 C ARG A 9 -1.709 -1.663 -1.185 1.00 0.00 C ATOM 94 O ARG A 9 -0.897 -1.366 -0.301 1.00 0.00 O ATOM 95 CB ARG A 9 -1.160 -0.703 -3.520 1.00 0.00 C ATOM 96 CG ARG A 9 0.353 -0.459 -3.276 1.00 0.00 C ATOM 97 CD ARG A 9 1.226 -0.749 -4.505 1.00 0.00 C ATOM 98 NE ARG A 9 2.656 -0.581 -4.136 1.00 0.00 N ATOM 99 CZ ARG A 9 3.687 -0.730 -4.967 1.00 0.00 C ATOM 100 NH1 ARG A 9 3.575 -1.059 -6.227 1.00 0.00 N ATOM 101 NH2 ARG A 9 4.875 -0.535 -4.491 1.00 0.00 N ATOM 0 H ARG A 9 -1.263 1.247 -1.862 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.113 -0.922 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.271 -1.686 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.504 0.029 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.501 0.577 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.685 -1.086 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.047 -1.763 -4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.966 -0.073 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 9 2.865 -0.332 -3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.653 -1.219 -6.632 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.410 -1.155 -6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.996 -0.277 -3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.690 -0.639 -5.095 1.00 0.00 H new ATOM 114 N TRP A 10 -2.237 -2.893 -1.284 1.00 0.00 N ATOM 115 CA TRP A 10 -1.814 -4.023 -0.423 1.00 0.00 C ATOM 116 C TRP A 10 -0.943 -5.027 -1.244 1.00 0.00 C ATOM 117 O TRP A 10 -1.359 -5.582 -2.265 1.00 0.00 O ATOM 118 CB TRP A 10 -3.087 -4.657 0.183 1.00 0.00 C ATOM 119 CG TRP A 10 -2.837 -5.876 1.076 1.00 0.00 C ATOM 120 CD1 TRP A 10 -2.975 -7.209 0.653 1.00 0.00 C ATOM 121 CD2 TRP A 10 -2.302 -5.935 2.347 1.00 0.00 C ATOM 122 NE1 TRP A 10 -2.540 -8.119 1.640 1.00 0.00 N ATOM 123 CE2 TRP A 10 -2.120 -7.301 2.679 1.00 0.00 C ATOM 124 CE3 TRP A 10 -1.898 -4.915 3.241 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -1.525 -7.654 3.914 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -1.320 -5.287 4.455 1.00 0.00 C ATOM 127 CH2 TRP A 10 -1.135 -6.636 4.787 1.00 0.00 C ATOM 0 H TRP A 10 -2.964 -3.137 -1.956 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.180 -3.689 0.398 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.611 -3.899 0.766 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.752 -4.950 -0.630 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.366 -7.501 -0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.535 -9.138 1.599 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.034 -3.874 2.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.375 -8.691 4.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.010 -4.522 5.151 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.683 -6.893 5.734 1.00 0.00 H new ATOM 138 N LYS A 11 0.252 -5.280 -0.714 1.00 74.43 N ATOM 139 CA LYS A 11 1.224 -6.265 -1.245 1.00 4.20 C ATOM 140 C LYS A 11 1.631 -7.303 -0.147 1.00 11.04 C ATOM 141 O LYS A 11 2.736 -7.331 0.390 1.00 35.41 O ATOM 142 CB LYS A 11 2.401 -5.477 -1.885 1.00 41.10 C ATOM 143 CG LYS A 11 3.170 -4.451 -1.015 1.00 44.10 C ATOM 144 CD LYS A 11 4.367 -3.810 -1.753 1.00 33.11 C ATOM 145 CE LYS A 11 4.959 -2.583 -1.031 1.00 70.12 C ATOM 146 NZ LYS A 11 4.066 -1.417 -1.204 1.00 43.51 N ATOM 0 H LYS A 11 0.591 -4.799 0.119 1.00 74.43 H new ATOM 0 HA LYS A 11 0.786 -6.881 -2.030 1.00 4.20 H new ATOM 0 HB2 LYS A 11 3.124 -6.205 -2.254 1.00 41.10 H new ATOM 0 HB3 LYS A 11 2.010 -4.947 -2.753 1.00 41.10 H new ATOM 0 HG2 LYS A 11 2.484 -3.666 -0.697 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.529 -4.945 -0.112 1.00 44.10 H new ATOM 0 HD2 LYS A 11 5.149 -4.559 -1.877 1.00 33.11 H new ATOM 0 HD3 LYS A 11 4.049 -3.513 -2.752 1.00 33.11 H new ATOM 0 HE2 LYS A 11 5.086 -2.801 0.030 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.948 -2.357 -1.431 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 4.471 -0.594 -0.715 1.00 43.51 H new HETATM 158 N NH2 A 12 0.765 -8.224 0.232 1.00 24.35 N TER 161 NH2 A 12