USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 73:sc= 0.138 USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -0.196 (180deg=-0.776) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.328 0.000 0.000 1.00 0.00 N ATOM 2 CA TRP A 1 2.092 0.000 -1.242 1.00 41.04 C ATOM 3 C TRP A 1 3.063 1.175 -1.284 1.00 61.33 C ATOM 4 O TRP A 1 2.713 2.297 -0.918 1.00 34.43 O ATOM 5 CB TRP A 1 1.149 0.059 -2.445 1.00 60.32 C ATOM 6 CG TRP A 1 1.820 -0.274 -3.743 1.00 45.43 C ATOM 7 CD1 TRP A 1 3.005 -0.932 -3.908 1.00 23.50 C ATOM 8 CD2 TRP A 1 1.347 0.039 -5.058 1.00 11.23 C ATOM 9 NE1 TRP A 1 3.297 -1.048 -5.246 1.00 32.12 N ATOM 10 CE2 TRP A 1 2.295 -0.461 -5.972 1.00 12.11 C ATOM 11 CE3 TRP A 1 0.214 0.691 -5.552 1.00 12.05 C ATOM 12 CZ2 TRP A 1 2.142 -0.327 -7.349 1.00 65.24 C ATOM 13 CZ3 TRP A 1 0.064 0.823 -6.919 1.00 2.21 C ATOM 14 CH2 TRP A 1 1.024 0.315 -7.805 1.00 54.51 C ATOM 0 H1 TRP A 1 0.674 -0.809 0.005 1.00 0.00 H new ATOM 0 H2 TRP A 1 1.979 -0.075 0.808 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.786 0.884 0.074 1.00 0.00 H new ATOM 0 HA TRP A 1 2.668 -0.925 -1.285 1.00 41.04 H new ATOM 0 HB2 TRP A 1 0.322 -0.633 -2.284 1.00 60.32 H new ATOM 0 HB3 TRP A 1 0.720 1.059 -2.512 1.00 60.32 H new ATOM 0 HD1 TRP A 1 3.622 -1.306 -3.105 1.00 23.50 H new ATOM 0 HE1 TRP A 1 4.125 -1.498 -5.635 1.00 32.12 H new ATOM 0 HE3 TRP A 1 -0.531 1.085 -4.877 1.00 12.05 H new ATOM 0 HZ2 TRP A 1 2.881 -0.717 -8.034 1.00 65.24 H new ATOM 0 HZ3 TRP A 1 -0.807 1.326 -7.311 1.00 2.21 H new ATOM 0 HH2 TRP A 1 0.878 0.433 -8.869 1.00 54.51 H new ATOM 25 N LYS A 2 4.285 0.911 -1.733 1.00 64.34 N ATOM 26 CA LYS A 2 5.308 1.946 -1.825 1.00 13.41 C ATOM 27 C LYS A 2 4.781 3.166 -2.575 1.00 63.32 C ATOM 28 O LYS A 2 4.977 4.304 -2.146 1.00 32.40 O ATOM 29 CB LYS A 2 6.554 1.401 -2.527 1.00 13.34 C ATOM 30 CG LYS A 2 7.052 0.089 -1.948 1.00 25.43 C ATOM 31 CD LYS A 2 6.995 0.091 -0.429 1.00 52.03 C ATOM 32 CE LYS A 2 7.647 -1.153 0.155 1.00 10.52 C ATOM 33 NZ LYS A 2 7.710 -1.099 1.642 1.00 32.11 N ATOM 0 H LYS A 2 4.592 -0.012 -2.039 1.00 64.34 H new ATOM 0 HA LYS A 2 5.574 2.250 -0.813 1.00 13.41 H new ATOM 0 HB2 LYS A 2 6.333 1.261 -3.585 1.00 13.34 H new ATOM 0 HB3 LYS A 2 7.350 2.142 -2.463 1.00 13.34 H new ATOM 0 HG2 LYS A 2 6.448 -0.732 -2.334 1.00 25.43 H new ATOM 0 HG3 LYS A 2 8.077 -0.088 -2.274 1.00 25.43 H new ATOM 0 HD2 LYS A 2 7.497 0.980 -0.046 1.00 52.03 H new ATOM 0 HD3 LYS A 2 5.956 0.146 -0.103 1.00 52.03 H new ATOM 0 HE2 LYS A 2 7.087 -2.036 -0.153 1.00 10.52 H new ATOM 0 HE3 LYS A 2 8.654 -1.258 -0.248 1.00 10.52 H new ATOM 0 HZ1 LYS A 2 8.161 -1.964 2.002 1.00 32.11 H new ATOM 0 HZ2 LYS A 2 8.266 -0.271 1.936 1.00 32.11 H new ATOM 0 HZ3 LYS A 2 6.747 -1.024 2.028 1.00 32.11 H new ATOM 47 N LEU A 3 4.112 2.921 -3.696 1.00 41.14 N ATOM 48 CA LEU A 3 3.556 4.000 -4.506 1.00 34.40 C ATOM 49 C LEU A 3 2.397 4.680 -3.784 1.00 73.14 C ATOM 50 O LEU A 3 2.000 5.792 -4.135 1.00 73.13 O ATOM 51 CB LEU A 3 3.083 3.458 -5.857 1.00 3.55 C ATOM 52 CG LEU A 3 4.165 3.276 -6.922 1.00 12.30 C ATOM 53 CD1 LEU A 3 5.480 2.861 -6.282 1.00 22.52 C ATOM 54 CD2 LEU A 3 3.726 2.251 -7.958 1.00 0.25 C ATOM 0 H LEU A 3 3.941 1.986 -4.065 1.00 41.14 H new ATOM 0 HA LEU A 3 4.340 4.739 -4.672 1.00 34.40 H new ATOM 0 HB2 LEU A 3 2.599 2.496 -5.691 1.00 3.55 H new ATOM 0 HB3 LEU A 3 2.323 4.133 -6.251 1.00 3.55 H new ATOM 0 HG LEU A 3 4.316 4.231 -7.426 1.00 12.30 H new ATOM 0 HD11 LEU A 3 6.238 2.736 -7.056 1.00 22.52 H new ATOM 0 HD12 LEU A 3 5.802 3.630 -5.580 1.00 22.52 H new ATOM 0 HD13 LEU A 3 5.345 1.919 -5.751 1.00 22.52 H new ATOM 0 HD21 LEU A 3 4.508 2.134 -8.708 1.00 0.25 H new ATOM 0 HD22 LEU A 3 3.546 1.294 -7.469 1.00 0.25 H new ATOM 0 HD23 LEU A 3 2.809 2.590 -8.440 1.00 0.25 H new ATOM 66 N LEU A 4 1.859 4.006 -2.773 1.00 42.43 N ATOM 67 CA LEU A 4 0.747 4.547 -2.000 1.00 34.33 C ATOM 68 C LEU A 4 1.236 5.139 -0.682 1.00 45.54 C ATOM 69 O LEU A 4 0.577 5.995 -0.092 1.00 20.32 O ATOM 70 CB LEU A 4 -0.289 3.454 -1.727 1.00 4.13 C ATOM 71 CG LEU A 4 -1.576 3.906 -1.037 1.00 1.52 C ATOM 72 CD1 LEU A 4 -1.369 4.005 0.467 1.00 54.33 C ATOM 73 CD2 LEU A 4 -2.043 5.240 -1.602 1.00 35.14 C ATOM 0 H LEU A 4 2.175 3.085 -2.470 1.00 42.43 H new ATOM 0 HA LEU A 4 0.284 5.342 -2.584 1.00 34.33 H new ATOM 0 HB2 LEU A 4 -0.554 2.987 -2.676 1.00 4.13 H new ATOM 0 HB3 LEU A 4 0.178 2.684 -1.113 1.00 4.13 H new ATOM 0 HG LEU A 4 -2.349 3.162 -1.228 1.00 1.52 H new ATOM 0 HD11 LEU A 4 -2.296 4.328 0.941 1.00 54.33 H new ATOM 0 HD12 LEU A 4 -1.081 3.030 0.860 1.00 54.33 H new ATOM 0 HD13 LEU A 4 -0.582 4.728 0.679 1.00 54.33 H new ATOM 0 HD21 LEU A 4 -2.960 5.547 -1.100 1.00 35.14 H new ATOM 0 HD22 LEU A 4 -1.272 5.993 -1.441 1.00 35.14 H new ATOM 0 HD23 LEU A 4 -2.232 5.136 -2.671 1.00 35.14 H new ATOM 85 N SER A 5 2.399 4.681 -0.229 1.00 35.43 N ATOM 86 CA SER A 5 2.976 5.164 1.020 1.00 45.23 C ATOM 87 C SER A 5 4.001 6.264 0.754 1.00 34.52 C ATOM 88 O SER A 5 4.328 7.051 1.642 1.00 25.11 O ATOM 89 CB SER A 5 3.634 4.012 1.782 1.00 40.21 C ATOM 90 OG SER A 5 2.693 2.996 2.081 1.00 30.22 O ATOM 0 H SER A 5 2.960 3.976 -0.708 1.00 35.43 H new ATOM 0 HA SER A 5 2.171 5.579 1.627 1.00 45.23 H new ATOM 0 HB2 SER A 5 4.447 3.596 1.187 1.00 40.21 H new ATOM 0 HB3 SER A 5 4.075 4.387 2.706 1.00 40.21 H new ATOM 0 HG SER A 5 2.464 2.511 1.261 1.00 30.22 H new ATOM 96 N LYS A 6 4.503 6.311 -0.475 1.00 21.21 N ATOM 97 CA LYS A 6 5.489 7.313 -0.861 1.00 3.12 C ATOM 98 C LYS A 6 5.011 8.715 -0.498 1.00 55.22 C ATOM 99 O LYS A 6 5.816 9.626 -0.308 1.00 53.22 O ATOM 100 CB LYS A 6 5.769 7.231 -2.363 1.00 63.21 C ATOM 101 CG LYS A 6 7.242 7.074 -2.699 1.00 42.15 C ATOM 102 CD LYS A 6 7.566 5.655 -3.136 1.00 45.32 C ATOM 103 CE LYS A 6 8.180 4.849 -2.002 1.00 2.45 C ATOM 104 NZ LYS A 6 9.460 5.445 -1.527 1.00 51.21 N ATOM 0 H LYS A 6 4.243 5.666 -1.221 1.00 21.21 H new ATOM 0 HA LYS A 6 6.410 7.109 -0.314 1.00 3.12 H new ATOM 0 HB2 LYS A 6 5.218 6.389 -2.781 1.00 63.21 H new ATOM 0 HB3 LYS A 6 5.389 8.132 -2.845 1.00 63.21 H new ATOM 0 HG2 LYS A 6 7.511 7.771 -3.493 1.00 42.15 H new ATOM 0 HG3 LYS A 6 7.844 7.334 -1.829 1.00 42.15 H new ATOM 0 HD2 LYS A 6 6.657 5.163 -3.482 1.00 45.32 H new ATOM 0 HD3 LYS A 6 8.255 5.682 -3.980 1.00 45.32 H new ATOM 0 HE2 LYS A 6 7.475 4.794 -1.172 1.00 2.45 H new ATOM 0 HE3 LYS A 6 8.358 3.827 -2.337 1.00 2.45 H new ATOM 0 HZ1 LYS A 6 10.088 4.690 -1.184 1.00 51.21 H new ATOM 0 HZ2 LYS A 6 9.920 5.949 -2.311 1.00 51.21 H new ATOM 0 HZ3 LYS A 6 9.266 6.112 -0.753 1.00 51.21 H new ATOM 118 N ALA A 7 3.695 8.880 -0.403 1.00 3.32 N ATOM 119 CA ALA A 7 3.110 10.170 -0.059 1.00 43.54 C ATOM 120 C ALA A 7 3.552 10.622 1.329 1.00 63.35 C ATOM 121 O ALA A 7 3.595 11.817 1.617 1.00 3.23 O ATOM 122 CB ALA A 7 1.592 10.098 -0.135 1.00 3.45 C ATOM 0 H ALA A 7 3.015 8.136 -0.559 1.00 3.32 H new ATOM 0 HA ALA A 7 3.465 10.906 -0.781 1.00 43.54 H new ATOM 0 HB1 ALA A 7 1.168 11.068 0.124 1.00 3.45 H new ATOM 0 HB2 ALA A 7 1.291 9.829 -1.148 1.00 3.45 H new ATOM 0 HB3 ALA A 7 1.228 9.345 0.564 1.00 3.45 H new ATOM 128 N GLN A 8 3.879 9.658 2.183 1.00 30.41 N ATOM 129 CA GLN A 8 4.316 9.957 3.541 1.00 2.34 C ATOM 130 C GLN A 8 5.778 9.570 3.741 1.00 73.42 C ATOM 131 O GLN A 8 6.337 9.757 4.821 1.00 72.42 O ATOM 132 CB GLN A 8 3.438 9.223 4.556 1.00 23.21 C ATOM 133 CG GLN A 8 3.161 7.775 4.185 1.00 21.13 C ATOM 134 CD GLN A 8 2.422 7.024 5.276 1.00 45.31 C ATOM 135 OE1 GLN A 8 2.918 6.885 6.394 1.00 20.34 O ATOM 136 NE2 GLN A 8 1.230 6.536 4.955 1.00 11.24 N ATOM 0 H GLN A 8 3.850 8.663 1.959 1.00 30.41 H new ATOM 0 HA GLN A 8 4.219 11.031 3.698 1.00 2.34 H new ATOM 0 HB2 GLN A 8 3.922 9.253 5.532 1.00 23.21 H new ATOM 0 HB3 GLN A 8 2.490 9.752 4.654 1.00 23.21 H new ATOM 0 HG2 GLN A 8 2.574 7.745 3.267 1.00 21.13 H new ATOM 0 HG3 GLN A 8 4.104 7.270 3.977 1.00 21.13 H new ATOM 0 HE21 GLN A 8 0.858 6.675 4.016 1.00 11.24 H new ATOM 0 HE22 GLN A 8 0.686 6.022 5.648 1.00 11.24 H new ATOM 145 N GLU A 9 6.390 9.028 2.692 1.00 12.41 N ATOM 146 CA GLU A 9 7.786 8.613 2.754 1.00 43.32 C ATOM 147 C GLU A 9 8.641 9.434 1.792 1.00 12.01 C ATOM 148 O GLU A 9 9.640 8.948 1.261 1.00 13.03 O ATOM 149 CB GLU A 9 7.914 7.125 2.424 1.00 61.33 C ATOM 150 CG GLU A 9 8.887 6.383 3.325 1.00 72.21 C ATOM 151 CD GLU A 9 10.317 6.858 3.156 1.00 31.21 C ATOM 152 OE1 GLU A 9 10.973 6.429 2.184 1.00 71.14 O ATOM 153 OE2 GLU A 9 10.780 7.658 3.996 1.00 60.44 O ATOM 0 H GLU A 9 5.941 8.866 1.790 1.00 12.41 H new ATOM 0 HA GLU A 9 8.145 8.785 3.769 1.00 43.32 H new ATOM 0 HB2 GLU A 9 6.932 6.658 2.502 1.00 61.33 H new ATOM 0 HB3 GLU A 9 8.237 7.018 1.388 1.00 61.33 H new ATOM 0 HG2 GLU A 9 8.585 6.513 4.364 1.00 72.21 H new ATOM 0 HG3 GLU A 9 8.835 5.316 3.109 1.00 72.21 H new ATOM 160 N LYS A 10 8.240 10.682 1.572 1.00 64.32 N ATOM 161 CA LYS A 10 8.968 11.572 0.675 1.00 11.11 C ATOM 162 C LYS A 10 10.367 11.859 1.210 1.00 22.23 C ATOM 163 O LYS A 10 10.917 12.938 0.990 1.00 3.25 O ATOM 164 CB LYS A 10 8.201 12.884 0.493 1.00 22.02 C ATOM 165 CG LYS A 10 7.934 13.618 1.796 1.00 41.02 C ATOM 166 CD LYS A 10 6.451 13.651 2.124 1.00 73.54 C ATOM 167 CE LYS A 10 6.213 13.751 3.623 1.00 62.15 C ATOM 168 NZ LYS A 10 4.867 14.306 3.935 1.00 70.31 N ATOM 0 H LYS A 10 7.415 11.100 2.003 1.00 64.32 H new ATOM 0 HA LYS A 10 9.063 11.076 -0.291 1.00 11.11 H new ATOM 0 HB2 LYS A 10 8.766 13.536 -0.173 1.00 22.02 H new ATOM 0 HB3 LYS A 10 7.251 12.674 0.002 1.00 22.02 H new ATOM 0 HG2 LYS A 10 8.476 13.131 2.607 1.00 41.02 H new ATOM 0 HG3 LYS A 10 8.315 14.637 1.725 1.00 41.02 H new ATOM 0 HD2 LYS A 10 5.986 14.500 1.623 1.00 73.54 H new ATOM 0 HD3 LYS A 10 5.972 12.751 1.738 1.00 73.54 H new ATOM 0 HE2 LYS A 10 6.312 12.763 4.073 1.00 62.15 H new ATOM 0 HE3 LYS A 10 6.979 14.383 4.071 1.00 62.15 H new ATOM 0 HZ1 LYS A 10 4.744 14.358 4.966 1.00 70.31 H new ATOM 0 HZ2 LYS A 10 4.781 15.259 3.527 1.00 70.31 H new ATOM 0 HZ3 LYS A 10 4.135 13.689 3.529 1.00 70.31 H new TER 182 LYS A 10