USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.452 6.530 9.357 1.00 0.00 N ATOM 36 CA LYS A 3 1.287 5.907 8.335 1.00 0.00 C ATOM 37 C LYS A 3 0.874 4.466 8.086 1.00 0.00 C ATOM 38 O LYS A 3 1.615 3.704 7.467 1.00 0.00 O ATOM 39 CB LYS A 3 2.762 5.972 8.737 1.00 0.00 C ATOM 40 CG LYS A 3 3.693 6.296 7.580 1.00 0.00 C ATOM 41 CD LYS A 3 4.475 5.071 7.132 1.00 0.00 C ATOM 42 CE LYS A 3 5.880 5.440 6.685 1.00 0.00 C ATOM 43 NZ LYS A 3 6.840 5.450 7.823 1.00 0.00 N ATOM 0 HA LYS A 3 1.148 6.463 7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.885 6.726 9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.054 5.016 9.171 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.113 6.684 6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.386 7.082 7.879 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.529 4.353 7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.948 4.581 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.219 4.730 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.865 6.423 6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.787 5.706 7.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.531 6.145 8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.874 4.505 8.257 1.00 0.00 H new ATOM 57 N VAL A 4 -0.337 4.101 8.515 1.00 0.00 N ATOM 58 CA VAL A 4 -0.839 2.757 8.260 1.00 0.00 C ATOM 59 C VAL A 4 -0.793 2.501 6.761 1.00 0.00 C ATOM 60 O VAL A 4 -0.788 1.361 6.297 1.00 0.00 O ATOM 61 CB VAL A 4 -2.279 2.571 8.774 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.709 1.118 8.646 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.397 3.045 10.214 1.00 0.00 C ATOM 0 H VAL A 4 -0.975 4.708 9.031 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.210 2.046 8.795 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.945 3.177 8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.729 1.007 9.014 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.666 0.817 7.599 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.041 0.488 9.233 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.421 2.906 10.560 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.720 2.468 10.844 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.135 4.101 10.272 1.00 0.00 H new ATOM 73 N SER A 5 -0.724 3.605 6.020 1.00 0.00 N ATOM 74 CA SER A 5 -0.633 3.596 4.573 1.00 0.00 C ATOM 75 C SER A 5 0.337 2.528 4.095 1.00 0.00 C ATOM 76 O SER A 5 0.169 1.949 3.024 1.00 0.00 O ATOM 77 CB SER A 5 -0.162 4.972 4.106 1.00 0.00 C ATOM 78 OG SER A 5 -0.402 5.160 2.722 1.00 0.00 O ATOM 0 H SER A 5 -0.730 4.543 6.421 1.00 0.00 H new ATOM 0 HA SER A 5 -1.613 3.369 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.677 5.746 4.674 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.903 5.082 4.310 1.00 0.00 H new ATOM 0 HG SER A 5 -0.091 6.050 2.454 1.00 0.00 H new ATOM 84 N LYS A 6 1.345 2.276 4.910 1.00 0.00 N ATOM 85 CA LYS A 6 2.353 1.273 4.598 1.00 0.00 C ATOM 86 C LYS A 6 1.703 -0.092 4.440 1.00 0.00 C ATOM 87 O LYS A 6 1.975 -0.813 3.480 1.00 0.00 O ATOM 88 CB LYS A 6 3.421 1.226 5.692 1.00 0.00 C ATOM 89 CG LYS A 6 4.627 0.375 5.330 1.00 0.00 C ATOM 90 CD LYS A 6 5.236 -0.280 6.560 1.00 0.00 C ATOM 91 CE LYS A 6 6.309 0.598 7.183 1.00 0.00 C ATOM 92 NZ LYS A 6 7.129 -0.149 8.176 1.00 0.00 N ATOM 0 H LYS A 6 1.490 2.754 5.799 1.00 0.00 H new ATOM 0 HA LYS A 6 2.833 1.546 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.755 2.241 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.974 0.838 6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.330 -0.394 4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.376 0.995 4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.454 -0.477 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.666 -1.243 6.286 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.957 0.991 6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.841 1.454 7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.849 0.484 8.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.515 -0.503 8.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.596 -0.951 7.707 1.00 0.00 H new ATOM 106 N ARG A 7 0.824 -0.435 5.377 1.00 0.00 N ATOM 107 CA ARG A 7 0.120 -1.708 5.318 1.00 0.00 C ATOM 108 C ARG A 7 -0.718 -1.770 4.050 1.00 0.00 C ATOM 109 O ARG A 7 -0.719 -2.775 3.339 1.00 0.00 O ATOM 110 CB ARG A 7 -0.770 -1.890 6.548 1.00 0.00 C ATOM 111 CG ARG A 7 -0.394 -3.093 7.399 1.00 0.00 C ATOM 112 CD ARG A 7 -1.523 -4.111 7.469 1.00 0.00 C ATOM 113 NE ARG A 7 -2.150 -4.143 8.788 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.098 -5.010 9.137 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.532 -5.915 8.269 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.614 -4.972 10.359 1.00 0.00 N ATOM 0 H ARG A 7 0.585 0.147 6.180 1.00 0.00 H new ATOM 0 HA ARG A 7 0.853 -2.515 5.305 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.716 -0.991 7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.806 -1.994 6.225 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.497 -3.566 6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.141 -2.761 8.406 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.274 -3.872 6.716 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.134 -5.100 7.228 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.844 -3.461 9.482 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.139 -5.949 7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.259 -6.577 8.542 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.284 -4.279 11.030 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.340 -5.636 10.627 1.00 0.00 H new ATOM 130 N LEU A 8 -1.412 -0.674 3.760 1.00 0.00 N ATOM 131 CA LEU A 8 -2.233 -0.593 2.563 1.00 0.00 C ATOM 132 C LEU A 8 -1.342 -0.665 1.334 1.00 0.00 C ATOM 133 O LEU A 8 -1.657 -1.353 0.363 1.00 0.00 O ATOM 134 CB LEU A 8 -3.045 0.703 2.552 1.00 0.00 C ATOM 135 CG LEU A 8 -4.070 0.835 3.679 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.492 2.286 3.849 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.280 -0.046 3.403 1.00 0.00 C ATOM 0 H LEU A 8 -1.421 0.167 4.337 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.931 -1.430 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.356 1.546 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.566 0.779 1.597 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.607 0.502 4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.222 2.361 4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.620 2.893 4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.938 2.646 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.000 0.060 4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.744 0.257 2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.964 -1.087 3.332 1.00 0.00 H new ATOM 149 N GLU A 9 -0.212 0.035 1.394 1.00 0.00 N ATOM 150 CA GLU A 9 0.737 0.030 0.294 1.00 0.00 C ATOM 151 C GLU A 9 1.299 -1.374 0.099 1.00 0.00 C ATOM 152 O GLU A 9 1.682 -1.751 -1.009 1.00 0.00 O ATOM 153 CB GLU A 9 1.872 1.021 0.560 1.00 0.00 C ATOM 154 CG GLU A 9 1.651 2.384 -0.076 1.00 0.00 C ATOM 155 CD GLU A 9 2.301 2.502 -1.441 1.00 0.00 C ATOM 156 OE1 GLU A 9 1.829 1.831 -2.383 1.00 0.00 O ATOM 157 OE2 GLU A 9 3.282 3.265 -1.567 1.00 0.00 O ATOM 0 H GLU A 9 0.064 0.609 2.191 1.00 0.00 H new ATOM 0 HA GLU A 9 0.219 0.335 -0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.989 1.146 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.805 0.601 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.581 2.568 -0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.051 3.157 0.581 1.00 0.00 H new ATOM 164 N LYS A 10 1.333 -2.149 1.182 1.00 0.00 N ATOM 165 CA LYS A 10 1.834 -3.515 1.121 1.00 0.00 C ATOM 166 C LYS A 10 0.864 -4.397 0.345 1.00 0.00 C ATOM 167 O LYS A 10 1.272 -5.198 -0.496 1.00 0.00 O ATOM 168 CB LYS A 10 2.039 -4.073 2.531 1.00 0.00 C ATOM 169 CG LYS A 10 3.454 -3.889 3.057 1.00 0.00 C ATOM 170 CD LYS A 10 3.492 -3.932 4.576 1.00 0.00 C ATOM 171 CE LYS A 10 3.730 -5.343 5.090 1.00 0.00 C ATOM 172 NZ LYS A 10 5.126 -5.530 5.574 1.00 0.00 N ATOM 0 H LYS A 10 1.020 -1.853 2.107 1.00 0.00 H new ATOM 0 HA LYS A 10 2.795 -3.509 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.341 -3.585 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.795 -5.135 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.098 -4.670 2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.852 -2.936 2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.281 -3.274 4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.551 -3.553 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.033 -5.556 5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.523 -6.059 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.247 -6.505 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.791 -5.351 4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.316 -4.865 6.350 1.00 0.00 H new ATOM 186 N LEU A 11 -0.426 -4.236 0.629 1.00 0.00 N ATOM 187 CA LEU A 11 -1.459 -5.009 -0.047 1.00 0.00 C ATOM 188 C LEU A 11 -1.594 -4.573 -1.503 1.00 0.00 C ATOM 189 O LEU A 11 -1.917 -5.379 -2.375 1.00 0.00 O ATOM 190 CB LEU A 11 -2.799 -4.853 0.678 1.00 0.00 C ATOM 191 CG LEU A 11 -3.530 -6.166 0.974 1.00 0.00 C ATOM 192 CD1 LEU A 11 -4.006 -6.201 2.418 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.702 -6.350 0.021 1.00 0.00 C ATOM 0 H LEU A 11 -0.779 -3.577 1.323 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.168 -6.059 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.628 -4.330 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.450 -4.220 0.075 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.831 -6.989 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.523 -7.142 2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.149 -6.117 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.688 -5.370 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.210 -7.288 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.401 -5.522 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.336 -6.372 -1.006 1.00 0.00 H new