USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 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 Set 1.1: A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 SER OG : rot 69:sc= 0.389 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= -0.1 (180deg=-0.1) USER MOD Single : A 8 GLN : amide:sc= -0.0074 X(o=-0.0074,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.430 -0.136 0.065 1.00 53.03 N ATOM 2 CA TRP A 1 2.235 -0.090 -1.151 1.00 14.33 C ATOM 3 C TRP A 1 3.168 1.116 -1.140 1.00 54.22 C ATOM 4 O TRP A 1 2.767 2.221 -0.774 1.00 14.14 O ATOM 5 CB TRP A 1 1.331 -0.040 -2.384 1.00 20.32 C ATOM 6 CG TRP A 1 2.049 -0.364 -3.659 1.00 54.44 C ATOM 7 CD1 TRP A 1 3.253 -0.995 -3.785 1.00 1.22 C ATOM 8 CD2 TRP A 1 1.607 -0.070 -4.989 1.00 40.52 C ATOM 9 NE1 TRP A 1 3.587 -1.111 -5.113 1.00 0.24 N ATOM 10 CE2 TRP A 1 2.593 -0.552 -5.872 1.00 3.22 C ATOM 11 CE3 TRP A 1 0.474 0.552 -5.520 1.00 51.24 C ATOM 12 CZ2 TRP A 1 2.479 -0.429 -7.254 1.00 31.50 C ATOM 13 CZ3 TRP A 1 0.362 0.673 -6.892 1.00 40.14 C ATOM 14 CH2 TRP A 1 1.359 0.184 -7.747 1.00 21.34 C ATOM 0 H1 TRP A 1 0.803 -0.965 0.035 1.00 53.03 H new ATOM 0 H2 TRP A 1 2.055 -0.205 0.893 1.00 53.03 H new ATOM 0 H3 TRP A 1 0.857 0.729 0.135 1.00 53.03 H new ATOM 0 HA TRP A 1 2.841 -0.995 -1.191 1.00 14.33 H new ATOM 0 HB2 TRP A 1 0.507 -0.741 -2.251 1.00 20.32 H new ATOM 0 HB3 TRP A 1 0.893 0.955 -2.465 1.00 20.32 H new ATOM 0 HD1 TRP A 1 3.855 -1.351 -2.962 1.00 1.22 H new ATOM 0 HE1 TRP A 1 4.437 -1.543 -5.475 1.00 0.24 H new ATOM 0 HE3 TRP A 1 -0.300 0.931 -4.870 1.00 51.24 H new ATOM 0 HZ2 TRP A 1 3.247 -0.804 -7.914 1.00 31.50 H new ATOM 0 HZ3 TRP A 1 -0.509 1.153 -7.313 1.00 40.14 H new ATOM 0 HH2 TRP A 1 1.241 0.293 -8.815 1.00 21.34 H new ATOM 25 N LYS A 2 4.414 0.898 -1.545 1.00 22.02 N ATOM 26 CA LYS A 2 5.405 1.967 -1.584 1.00 12.24 C ATOM 27 C LYS A 2 4.877 3.170 -2.360 1.00 23.40 C ATOM 28 O LYS A 2 5.007 4.312 -1.919 1.00 3.25 O ATOM 29 CB LYS A 2 6.703 1.465 -2.220 1.00 53.13 C ATOM 30 CG LYS A 2 7.191 0.147 -1.646 1.00 25.40 C ATOM 31 CD LYS A 2 7.092 0.128 -0.130 1.00 25.11 C ATOM 32 CE LYS A 2 7.723 -1.127 0.454 1.00 4.35 C ATOM 33 NZ LYS A 2 9.064 -0.852 1.041 1.00 0.54 N ATOM 0 H LYS A 2 4.762 -0.010 -1.851 1.00 22.02 H new ATOM 0 HA LYS A 2 5.607 2.278 -0.559 1.00 12.24 H new ATOM 0 HB2 LYS A 2 6.551 1.350 -3.293 1.00 53.13 H new ATOM 0 HB3 LYS A 2 7.479 2.219 -2.087 1.00 53.13 H new ATOM 0 HG2 LYS A 2 6.602 -0.671 -2.060 1.00 25.40 H new ATOM 0 HG3 LYS A 2 8.225 -0.021 -1.946 1.00 25.40 H new ATOM 0 HD2 LYS A 2 7.586 1.009 0.279 1.00 25.11 H new ATOM 0 HD3 LYS A 2 6.045 0.183 0.168 1.00 25.11 H new ATOM 0 HE2 LYS A 2 7.068 -1.539 1.222 1.00 4.35 H new ATOM 0 HE3 LYS A 2 7.816 -1.883 -0.325 1.00 4.35 H new ATOM 0 HZ1 LYS A 2 9.461 -1.732 1.428 1.00 0.54 H new ATOM 0 HZ2 LYS A 2 9.697 -0.482 0.303 1.00 0.54 H new ATOM 0 HZ3 LYS A 2 8.972 -0.149 1.802 1.00 0.54 H new ATOM 47 N LEU A 3 4.281 2.905 -3.517 1.00 51.42 N ATOM 48 CA LEU A 3 3.732 3.966 -4.355 1.00 12.23 C ATOM 49 C LEU A 3 2.544 4.638 -3.674 1.00 35.43 C ATOM 50 O LEU A 3 2.136 5.736 -4.054 1.00 34.02 O ATOM 51 CB LEU A 3 3.305 3.403 -5.711 1.00 62.33 C ATOM 52 CG LEU A 3 4.416 3.240 -6.750 1.00 13.12 C ATOM 53 CD1 LEU A 3 5.742 2.936 -6.070 1.00 52.12 C ATOM 54 CD2 LEU A 3 4.060 2.144 -7.744 1.00 21.03 C ATOM 0 H LEU A 3 4.165 1.965 -3.896 1.00 51.42 H new ATOM 0 HA LEU A 3 4.510 4.713 -4.508 1.00 12.23 H new ATOM 0 HB2 LEU A 3 2.841 2.430 -5.548 1.00 62.33 H new ATOM 0 HB3 LEU A 3 2.538 4.056 -6.128 1.00 62.33 H new ATOM 0 HG LEU A 3 4.518 4.178 -7.296 1.00 13.12 H new ATOM 0 HD11 LEU A 3 6.520 2.823 -6.825 1.00 52.12 H new ATOM 0 HD12 LEU A 3 6.003 3.754 -5.399 1.00 52.12 H new ATOM 0 HD13 LEU A 3 5.654 2.012 -5.498 1.00 52.12 H new ATOM 0 HD21 LEU A 3 4.862 2.042 -8.476 1.00 21.03 H new ATOM 0 HD22 LEU A 3 3.930 1.200 -7.214 1.00 21.03 H new ATOM 0 HD23 LEU A 3 3.133 2.404 -8.255 1.00 21.03 H new ATOM 66 N LEU A 4 1.993 3.972 -2.664 1.00 63.04 N ATOM 67 CA LEU A 4 0.853 4.505 -1.928 1.00 15.13 C ATOM 68 C LEU A 4 1.290 5.069 -0.580 1.00 2.12 C ATOM 69 O LEU A 4 0.620 5.929 -0.008 1.00 71.21 O ATOM 70 CB LEU A 4 -0.200 3.415 -1.720 1.00 31.22 C ATOM 71 CG LEU A 4 -1.658 3.872 -1.769 1.00 35.21 C ATOM 72 CD1 LEU A 4 -2.566 2.830 -1.134 1.00 20.15 C ATOM 73 CD2 LEU A 4 -1.820 5.216 -1.075 1.00 3.50 C ATOM 0 H LEU A 4 2.318 3.062 -2.337 1.00 63.04 H new ATOM 0 HA LEU A 4 0.419 5.314 -2.516 1.00 15.13 H new ATOM 0 HB2 LEU A 4 -0.055 2.648 -2.481 1.00 31.22 H new ATOM 0 HB3 LEU A 4 -0.020 2.944 -0.754 1.00 31.22 H new ATOM 0 HG LEU A 4 -1.947 3.988 -2.814 1.00 35.21 H new ATOM 0 HD11 LEU A 4 -3.600 3.173 -1.178 1.00 20.15 H new ATOM 0 HD12 LEU A 4 -2.473 1.888 -1.675 1.00 20.15 H new ATOM 0 HD13 LEU A 4 -2.277 2.681 -0.094 1.00 20.15 H new ATOM 0 HD21 LEU A 4 -2.864 5.525 -1.120 1.00 3.50 H new ATOM 0 HD22 LEU A 4 -1.512 5.127 -0.033 1.00 3.50 H new ATOM 0 HD23 LEU A 4 -1.199 5.960 -1.574 1.00 3.50 H new ATOM 85 N SER A 5 2.420 4.581 -0.078 1.00 61.54 N ATOM 86 CA SER A 5 2.947 5.035 1.203 1.00 31.43 C ATOM 87 C SER A 5 3.980 6.140 1.005 1.00 22.52 C ATOM 88 O SER A 5 4.339 6.847 1.947 1.00 63.40 O ATOM 89 CB SER A 5 3.574 3.865 1.964 1.00 30.22 C ATOM 90 OG SER A 5 2.647 2.805 2.125 1.00 52.32 O ATOM 0 H SER A 5 2.988 3.871 -0.540 1.00 61.54 H new ATOM 0 HA SER A 5 2.119 5.437 1.787 1.00 31.43 H new ATOM 0 HB2 SER A 5 4.452 3.506 1.426 1.00 30.22 H new ATOM 0 HB3 SER A 5 3.916 4.205 2.942 1.00 30.22 H new ATOM 0 HG SER A 5 2.463 2.396 1.254 1.00 52.32 H new ATOM 96 N LYS A 6 4.455 6.282 -0.227 1.00 43.44 N ATOM 97 CA LYS A 6 5.447 7.301 -0.553 1.00 15.14 C ATOM 98 C LYS A 6 4.977 8.681 -0.102 1.00 73.34 C ATOM 99 O LYS A 6 5.787 9.579 0.124 1.00 54.12 O ATOM 100 CB LYS A 6 5.723 7.311 -2.058 1.00 21.23 C ATOM 101 CG LYS A 6 7.201 7.277 -2.405 1.00 24.03 C ATOM 102 CD LYS A 6 7.592 5.959 -3.053 1.00 1.33 C ATOM 103 CE LYS A 6 7.292 5.961 -4.544 1.00 20.11 C ATOM 104 NZ LYS A 6 8.242 5.100 -5.302 1.00 2.52 N ATOM 0 H LYS A 6 4.169 5.704 -1.017 1.00 43.44 H new ATOM 0 HA LYS A 6 6.368 7.059 -0.023 1.00 15.14 H new ATOM 0 HB2 LYS A 6 5.231 6.452 -2.515 1.00 21.23 H new ATOM 0 HB3 LYS A 6 5.276 8.204 -2.495 1.00 21.23 H new ATOM 0 HG2 LYS A 6 7.436 8.099 -3.081 1.00 24.03 H new ATOM 0 HG3 LYS A 6 7.791 7.428 -1.501 1.00 24.03 H new ATOM 0 HD2 LYS A 6 8.655 5.776 -2.895 1.00 1.33 H new ATOM 0 HD3 LYS A 6 7.053 5.142 -2.573 1.00 1.33 H new ATOM 0 HE2 LYS A 6 6.273 5.611 -4.710 1.00 20.11 H new ATOM 0 HE3 LYS A 6 7.344 6.981 -4.924 1.00 20.11 H new ATOM 0 HZ1 LYS A 6 8.004 5.128 -6.314 1.00 2.52 H new ATOM 0 HZ2 LYS A 6 9.212 5.449 -5.164 1.00 2.52 H new ATOM 0 HZ3 LYS A 6 8.174 4.121 -4.957 1.00 2.52 H new ATOM 118 N ALA A 7 3.664 8.841 0.027 1.00 73.33 N ATOM 119 CA ALA A 7 3.087 10.110 0.453 1.00 21.44 C ATOM 120 C ALA A 7 3.511 10.454 1.877 1.00 35.23 C ATOM 121 O ALA A 7 3.529 11.622 2.263 1.00 13.31 O ATOM 122 CB ALA A 7 1.570 10.062 0.349 1.00 70.42 C ATOM 0 H ALA A 7 2.980 8.107 -0.157 1.00 73.33 H new ATOM 0 HA ALA A 7 3.460 10.891 -0.209 1.00 21.44 H new ATOM 0 HB1 ALA A 7 1.153 11.016 0.670 1.00 70.42 H new ATOM 0 HB2 ALA A 7 1.282 9.870 -0.685 1.00 70.42 H new ATOM 0 HB3 ALA A 7 1.187 9.265 0.987 1.00 70.42 H new ATOM 128 N GLN A 8 3.849 9.429 2.653 1.00 3.11 N ATOM 129 CA GLN A 8 4.271 9.625 4.035 1.00 30.31 C ATOM 130 C GLN A 8 5.729 9.217 4.222 1.00 34.13 C ATOM 131 O GLN A 8 6.277 9.326 5.319 1.00 71.35 O ATOM 132 CB GLN A 8 3.378 8.820 4.982 1.00 44.14 C ATOM 133 CG GLN A 8 3.099 7.406 4.499 1.00 73.00 C ATOM 134 CD GLN A 8 2.192 6.637 5.439 1.00 12.04 C ATOM 135 OE1 GLN A 8 2.575 5.599 5.979 1.00 21.14 O ATOM 136 NE2 GLN A 8 0.981 7.144 5.641 1.00 60.32 N ATOM 0 H GLN A 8 3.839 8.456 2.349 1.00 3.11 H new ATOM 0 HA GLN A 8 4.176 10.685 4.271 1.00 30.31 H new ATOM 0 HB2 GLN A 8 3.851 8.773 5.963 1.00 44.14 H new ATOM 0 HB3 GLN A 8 2.431 9.345 5.110 1.00 44.14 H new ATOM 0 HG2 GLN A 8 2.641 7.447 3.511 1.00 73.00 H new ATOM 0 HG3 GLN A 8 4.042 6.870 4.391 1.00 73.00 H new ATOM 0 HE21 GLN A 8 0.705 8.007 5.173 1.00 60.32 H new ATOM 0 HE22 GLN A 8 0.327 6.670 6.264 1.00 60.32 H new ATOM 145 N GLU A 9 6.350 8.747 3.145 1.00 53.01 N ATOM 146 CA GLU A 9 7.744 8.322 3.192 1.00 33.02 C ATOM 147 C GLU A 9 8.617 9.222 2.322 1.00 32.14 C ATOM 148 O GLU A 9 9.592 8.769 1.723 1.00 61.11 O ATOM 149 CB GLU A 9 7.873 6.868 2.732 1.00 52.52 C ATOM 150 CG GLU A 9 7.186 5.875 3.654 1.00 65.31 C ATOM 151 CD GLU A 9 7.785 4.484 3.562 1.00 54.32 C ATOM 152 OE1 GLU A 9 7.473 3.768 2.587 1.00 12.40 O ATOM 153 OE2 GLU A 9 8.564 4.112 4.464 1.00 75.01 O ATOM 0 H GLU A 9 5.910 8.651 2.230 1.00 53.01 H new ATOM 0 HA GLU A 9 8.087 8.401 4.224 1.00 33.02 H new ATOM 0 HB2 GLU A 9 7.451 6.774 1.731 1.00 52.52 H new ATOM 0 HB3 GLU A 9 8.930 6.611 2.658 1.00 52.52 H new ATOM 0 HG2 GLU A 9 7.257 6.230 4.682 1.00 65.31 H new ATOM 0 HG3 GLU A 9 6.126 5.827 3.406 1.00 65.31 H new ATOM 160 N LYS A 10 8.259 10.500 2.258 1.00 72.22 N ATOM 161 CA LYS A 10 9.008 11.466 1.463 1.00 70.52 C ATOM 162 C LYS A 10 10.043 12.189 2.319 1.00 73.03 C ATOM 163 O LYS A 10 9.925 12.238 3.543 1.00 21.54 O ATOM 164 CB LYS A 10 8.056 12.481 0.827 1.00 43.40 C ATOM 165 CG LYS A 10 7.327 13.348 1.839 1.00 35.51 C ATOM 166 CD LYS A 10 7.800 14.790 1.783 1.00 4.11 C ATOM 167 CE LYS A 10 6.675 15.760 2.110 1.00 72.40 C ATOM 168 NZ LYS A 10 6.858 16.392 3.445 1.00 2.44 N ATOM 0 H LYS A 10 7.454 10.891 2.748 1.00 72.22 H new ATOM 0 HA LYS A 10 9.530 10.924 0.675 1.00 70.52 H new ATOM 0 HB2 LYS A 10 8.621 13.123 0.151 1.00 43.40 H new ATOM 0 HB3 LYS A 10 7.322 11.949 0.222 1.00 43.40 H new ATOM 0 HG2 LYS A 10 6.255 13.308 1.647 1.00 35.51 H new ATOM 0 HG3 LYS A 10 7.487 12.951 2.841 1.00 35.51 H new ATOM 0 HD2 LYS A 10 8.620 14.932 2.487 1.00 4.11 H new ATOM 0 HD3 LYS A 10 8.191 15.007 0.789 1.00 4.11 H new ATOM 0 HE2 LYS A 10 6.630 16.535 1.345 1.00 72.40 H new ATOM 0 HE3 LYS A 10 5.722 15.232 2.086 1.00 72.40 H new ATOM 0 HZ1 LYS A 10 6.071 17.046 3.630 1.00 2.44 H new ATOM 0 HZ2 LYS A 10 6.876 15.655 4.179 1.00 2.44 H new ATOM 0 HZ3 LYS A 10 7.755 16.917 3.460 1.00 2.44 H new TER 182 LYS A 10