USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 0.141 -4.605 1.801 1.00 1.42 C HETATM 2 O ACE A 3 -0.286 -4.632 0.648 1.00 25.23 O HETATM 3 CH3 ACE A 3 0.647 -5.868 2.467 1.00 11.32 C HETATM 0 H1 ACE A 3 1.693 -5.738 2.746 1.00 11.32 H new HETATM 0 H2 ACE A 3 0.056 -6.070 3.360 1.00 11.32 H new HETATM 0 H3 ACE A 3 0.557 -6.705 1.775 1.00 11.32 H new HETATM 7 N NLE A 4 0.190 -3.503 2.548 1.00 24.32 N HETATM 8 CA NLE A 4 -0.288 -2.178 2.069 1.00 22.54 C HETATM 9 C NLE A 4 0.928 -1.229 1.818 1.00 51.12 C HETATM 10 O NLE A 4 1.707 -0.922 2.727 1.00 4.44 O HETATM 11 CB NLE A 4 -1.255 -1.555 3.106 1.00 51.41 C HETATM 12 CG NLE A 4 -2.548 -2.332 3.447 1.00 53.53 C HETATM 13 CD NLE A 4 -3.391 -1.714 4.577 1.00 13.25 C HETATM 14 CE NLE A 4 -4.084 -0.394 4.209 1.00 21.12 C HETATM 0 HG3 NLE A 4 -3.162 -2.400 2.549 1.00 53.53 H new HETATM 0 HG2 NLE A 4 -2.280 -3.351 3.727 1.00 53.53 H new HETATM 0 HE3 NLE A 4 -3.333 0.347 3.934 1.00 21.12 H new HETATM 0 HE2 NLE A 4 -4.757 -0.559 3.367 1.00 21.12 H new HETATM 0 HE1 NLE A 4 -4.655 -0.032 5.064 1.00 21.12 H new HETATM 0 HD3 NLE A 4 -4.150 -2.435 4.882 1.00 13.25 H new HETATM 0 HD2 NLE A 4 -2.748 -1.543 5.440 1.00 13.25 H new HETATM 0 HB3 NLE A 4 -0.701 -1.405 4.032 1.00 51.41 H new HETATM 0 HB2 NLE A 4 -1.543 -0.568 2.744 1.00 51.41 H new HETATM 0 HA NLE A 4 -0.825 -2.312 1.130 1.00 22.54 H new ATOM 26 N ASP A 5 1.059 -0.738 0.580 1.00 42.23 N ATOM 27 CA ASP A 5 2.131 0.214 0.176 1.00 14.33 C ATOM 28 C ASP A 5 1.608 1.686 0.167 1.00 70.04 C ATOM 29 O ASP A 5 0.574 1.985 -0.441 1.00 71.01 O ATOM 30 CB ASP A 5 2.653 -0.205 -1.227 1.00 73.01 C ATOM 31 CG ASP A 5 3.756 -1.273 -1.208 1.00 3.02 C ATOM 32 OD1 ASP A 5 4.806 -1.046 -0.605 1.00 41.31 O ATOM 0 H ASP A 5 0.427 -0.984 -0.182 1.00 42.23 H new ATOM 0 HA ASP A 5 2.946 0.176 0.899 1.00 14.33 H new ATOM 0 HB2 ASP A 5 1.815 -0.578 -1.815 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.032 0.680 -1.738 1.00 73.01 H new ATOM 37 N TRP A 6 2.349 2.606 0.814 1.00 0.00 N ATOM 38 CA TRP A 6 1.990 4.055 0.895 1.00 0.00 C ATOM 39 C TRP A 6 1.855 4.767 -0.512 1.00 0.00 C ATOM 40 O TRP A 6 2.736 4.552 -1.354 1.00 0.00 O ATOM 41 CB TRP A 6 3.069 4.718 1.803 1.00 0.00 C ATOM 42 CG TRP A 6 2.792 6.174 2.208 1.00 0.00 C ATOM 43 CD1 TRP A 6 3.127 7.319 1.450 1.00 0.00 C ATOM 44 CD2 TRP A 6 2.085 6.650 3.299 1.00 0.00 C ATOM 45 NE1 TRP A 6 2.644 8.502 2.042 1.00 0.00 N ATOM 46 CE2 TRP A 6 1.998 8.062 3.185 1.00 0.00 C ATOM 47 CE3 TRP A 6 1.446 5.978 4.371 1.00 0.00 C ATOM 48 CZ2 TRP A 6 1.271 8.809 4.140 1.00 0.00 C ATOM 49 CZ3 TRP A 6 0.739 6.738 5.306 1.00 0.00 C ATOM 50 CH2 TRP A 6 0.652 8.130 5.192 1.00 0.00 C ATOM 0 H TRP A 6 3.216 2.376 1.299 1.00 0.00 H new ATOM 0 HA TRP A 6 0.992 4.166 1.320 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.172 4.121 2.709 1.00 0.00 H new ATOM 0 HB3 TRP A 6 4.027 4.680 1.285 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.687 7.290 0.527 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.746 9.460 1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.504 4.903 4.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.196 9.883 4.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.251 6.242 6.132 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.096 8.689 5.930 1.00 0.00 H new ATOM 61 N PRO A 7 0.810 5.595 -0.826 1.00 22.14 N ATOM 62 CA PRO A 7 -0.194 6.121 0.159 1.00 10.30 C ATOM 63 C PRO A 7 -1.448 5.256 0.544 1.00 31.43 C ATOM 64 O PRO A 7 -2.323 5.741 1.266 1.00 11.54 O ATOM 65 CB PRO A 7 -0.563 7.452 -0.526 1.00 73.35 C ATOM 66 CG PRO A 7 -0.499 7.161 -2.027 1.00 73.14 C ATOM 67 CD PRO A 7 0.708 6.233 -2.156 1.00 50.35 C ATOM 0 HA PRO A 7 0.237 6.165 1.159 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -1.558 7.784 -0.231 1.00 73.35 H new ATOM 0 HB3 PRO A 7 0.132 8.244 -0.248 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -1.412 6.684 -2.383 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -0.368 8.074 -2.608 1.00 73.14 H new ATOM 0 HD2 PRO A 7 0.561 5.494 -2.943 1.00 50.35 H new ATOM 0 HD3 PRO A 7 1.613 6.787 -2.404 1.00 50.35 H new HETATM 75 N 4J2 A 8 -1.516 3.991 0.112 1.00 55.11 N HETATM 76 CA 4J2 A 8 -2.608 3.035 0.464 1.00 24.43 C HETATM 77 CB 4J2 A 8 -2.116 2.001 1.526 1.00 10.34 C HETATM 78 CG 4J2 A 8 -1.625 2.491 2.896 1.00 12.23 C HETATM 79 CD1 4J2 A 8 -2.464 3.249 3.710 1.00 0.11 C HETATM 80 CD2 4J2 A 8 -0.379 2.081 3.372 1.00 72.21 C HETATM 81 CE1 4J2 A 8 -2.076 3.606 4.999 1.00 51.02 C HETATM 82 CZ1 4J2 A 8 -0.840 3.192 5.496 1.00 50.12 C HETATM 83 CZ2 4J2 A 8 -0.430 3.516 6.791 1.00 30.24 C HETATM 84 CZ3 4J2 A 8 0.814 3.098 7.257 1.00 44.51 C HETATM 85 CE2 4J2 A 8 0.033 2.414 4.660 1.00 75.11 C HETATM 86 CE3 4J2 A 8 1.271 2.000 5.153 1.00 3.32 C HETATM 87 CE4 4J2 A 8 1.657 2.346 6.443 1.00 51.13 C HETATM 89 C 4J2 A 8 -3.135 2.264 -0.791 1.00 22.34 C HETATM 91 O 4J2 A 8 -4.341 2.211 -1.038 1.00 52.33 O ATOM 101 N ARG A 9 -2.219 1.604 -1.518 1.00 0.00 N ATOM 102 CA ARG A 9 -2.520 0.544 -2.501 1.00 0.00 C ATOM 103 C ARG A 9 -2.094 -0.851 -1.943 1.00 0.00 C ATOM 104 O ARG A 9 -1.156 -0.981 -1.146 1.00 0.00 O ATOM 105 CB ARG A 9 -1.812 0.911 -3.832 1.00 0.00 C ATOM 106 CG ARG A 9 -0.259 1.004 -3.848 1.00 0.00 C ATOM 107 CD ARG A 9 0.343 1.501 -5.178 1.00 0.00 C ATOM 108 NE ARG A 9 0.232 2.978 -5.326 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.649 3.630 -6.084 1.00 0.00 C ATOM 110 NH1 ARG A 9 -1.573 3.057 -6.809 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.577 4.922 -6.096 1.00 0.00 N ATOM 0 H ARG A 9 -1.221 1.796 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.591 0.474 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.107 0.173 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.205 1.873 -4.162 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.060 1.673 -3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.153 0.020 -3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.392 1.210 -5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.166 1.015 -6.010 1.00 0.00 H new ATOM 0 HE ARG A 9 0.894 3.545 -4.796 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.655 2.040 -6.820 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.212 3.626 -7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.133 5.398 -5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.230 5.464 -6.661 1.00 0.00 H new ATOM 124 N TRP A 10 -2.776 -1.911 -2.390 1.00 0.00 N ATOM 125 CA TRP A 10 -2.447 -3.300 -1.979 1.00 0.00 C ATOM 126 C TRP A 10 -1.302 -3.914 -2.852 1.00 0.00 C ATOM 127 O TRP A 10 -1.283 -3.792 -4.081 1.00 0.00 O ATOM 128 CB TRP A 10 -3.772 -4.102 -2.015 1.00 0.00 C ATOM 129 CG TRP A 10 -3.663 -5.519 -1.458 1.00 0.00 C ATOM 130 CD1 TRP A 10 -3.615 -6.677 -2.243 1.00 0.00 C ATOM 131 CD2 TRP A 10 -3.508 -5.937 -0.153 1.00 0.00 C ATOM 132 NE1 TRP A 10 -3.420 -7.834 -1.460 1.00 0.00 N ATOM 133 CE2 TRP A 10 -3.358 -7.345 -0.161 1.00 0.00 C ATOM 134 CE3 TRP A 10 -3.448 -5.210 1.061 1.00 0.00 C ATOM 135 CZ2 TRP A 10 -3.147 -8.040 1.053 1.00 0.00 C ATOM 136 CZ3 TRP A 10 -3.246 -5.916 2.247 1.00 0.00 C ATOM 137 CH2 TRP A 10 -3.096 -7.310 2.244 1.00 0.00 C ATOM 0 H TRP A 10 -3.561 -1.844 -3.037 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.040 -3.330 -0.968 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.528 -3.558 -1.448 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.123 -4.155 -3.045 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.715 -6.684 -3.318 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.343 -8.802 -1.774 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.556 -4.135 1.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.028 -9.113 1.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.204 -5.380 3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.938 -7.829 3.178 1.00 0.00 H new ATOM 148 N LYS A 11 -0.361 -4.602 -2.190 1.00 74.43 N ATOM 149 CA LYS A 11 0.830 -5.202 -2.836 1.00 4.20 C ATOM 150 C LYS A 11 0.576 -6.514 -3.653 1.00 11.04 C ATOM 151 O LYS A 11 1.079 -6.676 -4.760 1.00 35.41 O ATOM 152 CB LYS A 11 1.844 -5.364 -1.671 1.00 41.10 C ATOM 153 CG LYS A 11 3.284 -5.742 -2.059 1.00 44.10 C ATOM 154 CD LYS A 11 4.103 -4.674 -2.822 1.00 33.11 C ATOM 155 CE LYS A 11 4.568 -3.457 -1.998 1.00 70.12 C ATOM 156 NZ LYS A 11 3.537 -2.401 -1.889 1.00 43.51 N ATOM 0 H LYS A 11 -0.399 -4.763 -1.183 1.00 74.43 H new ATOM 0 HA LYS A 11 1.205 -4.559 -3.632 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.876 -4.427 -1.114 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.463 -6.126 -0.991 1.00 41.10 H new ATOM 0 HG2 LYS A 11 3.825 -5.999 -1.148 1.00 44.10 H new ATOM 0 HG3 LYS A 11 3.246 -6.643 -2.672 1.00 44.10 H new ATOM 0 HD2 LYS A 11 4.983 -5.156 -3.247 1.00 33.11 H new ATOM 0 HD3 LYS A 11 3.502 -4.313 -3.657 1.00 33.11 H new ATOM 0 HE2 LYS A 11 4.847 -3.788 -0.998 1.00 70.12 H new ATOM 0 HE3 LYS A 11 5.463 -3.036 -2.456 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 3.908 -1.610 -1.324 1.00 43.51 H new ATOM 0 HZ3 LYS A 11 3.287 -2.060 -2.839 1.00 43.51 H new HETATM 168 N NH2 A 12 -0.164 -7.502 -3.176 1.00 24.35 N TER 171 NH2 A 12