USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 LYS N :NH3+ -159:sc= 0 (180deg=-0.219) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0415 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.206 2.302 -3.975 1.00 42.40 N ATOM 2 CA LYS A 1 4.030 1.170 -3.073 1.00 41.40 C ATOM 3 C LYS A 1 5.343 0.814 -2.384 1.00 5.52 C ATOM 4 O LYS A 1 5.954 -0.212 -2.683 1.00 10.11 O ATOM 5 CB LYS A 1 3.500 -0.042 -3.841 1.00 71.41 C ATOM 6 CG LYS A 1 2.201 0.227 -4.582 1.00 24.24 C ATOM 7 CD LYS A 1 1.183 -0.875 -4.341 1.00 23.22 C ATOM 8 CE LYS A 1 0.423 -0.657 -3.042 1.00 34.02 C ATOM 9 NZ LYS A 1 0.119 -1.943 -2.354 1.00 54.44 N ATOM 0 H1 LYS A 1 3.285 2.750 -4.154 1.00 42.40 H new ATOM 0 H2 LYS A 1 4.849 2.995 -3.541 1.00 42.40 H new ATOM 0 H3 LYS A 1 4.610 1.970 -4.874 1.00 42.40 H new ATOM 0 HA LYS A 1 3.305 1.455 -2.310 1.00 41.40 H new ATOM 0 HB2 LYS A 1 4.256 -0.367 -4.556 1.00 71.41 H new ATOM 0 HB3 LYS A 1 3.347 -0.865 -3.143 1.00 71.41 H new ATOM 0 HG2 LYS A 1 1.788 1.182 -4.259 1.00 24.24 H new ATOM 0 HG3 LYS A 1 2.401 0.311 -5.650 1.00 24.24 H new ATOM 0 HD2 LYS A 1 0.480 -0.911 -5.173 1.00 23.22 H new ATOM 0 HD3 LYS A 1 1.690 -1.840 -4.310 1.00 23.22 H new ATOM 0 HE2 LYS A 1 1.011 -0.021 -2.380 1.00 34.02 H new ATOM 0 HE3 LYS A 1 -0.507 -0.128 -3.250 1.00 34.02 H new ATOM 0 HZ1 LYS A 1 -0.399 -1.751 -1.473 1.00 54.44 H new ATOM 0 HZ2 LYS A 1 -0.463 -2.540 -2.975 1.00 54.44 H new ATOM 0 HZ3 LYS A 1 1.007 -2.437 -2.132 1.00 54.44 H new ATOM 23 N ARG A 2 5.772 1.668 -1.459 1.00 73.04 N ATOM 24 CA ARG A 2 7.012 1.443 -0.728 1.00 24.32 C ATOM 25 C ARG A 2 6.883 0.243 0.206 1.00 13.02 C ATOM 26 O ARG A 2 5.783 -0.184 0.559 1.00 62.54 O ATOM 27 CB ARG A 2 7.390 2.689 0.075 1.00 15.10 C ATOM 28 CG ARG A 2 8.424 3.566 -0.612 1.00 21.25 C ATOM 29 CD ARG A 2 8.166 5.041 -0.350 1.00 13.41 C ATOM 30 NE ARG A 2 9.375 5.742 0.075 1.00 71.14 N ATOM 31 CZ ARG A 2 9.369 6.953 0.619 1.00 4.52 C ATOM 32 NH1 ARG A 2 8.224 7.595 0.805 1.00 42.21 N ATOM 33 NH2 ARG A 2 10.511 7.525 0.980 1.00 42.33 N ATOM 0 H ARG A 2 5.278 2.522 -1.199 1.00 73.04 H new ATOM 0 HA ARG A 2 7.798 1.234 -1.453 1.00 24.32 H new ATOM 0 HB2 ARG A 2 6.492 3.278 0.260 1.00 15.10 H new ATOM 0 HB3 ARG A 2 7.775 2.381 1.047 1.00 15.10 H new ATOM 0 HG2 ARG A 2 9.420 3.301 -0.258 1.00 21.25 H new ATOM 0 HG3 ARG A 2 8.407 3.378 -1.685 1.00 21.25 H new ATOM 0 HD2 ARG A 2 7.776 5.507 -1.255 1.00 13.41 H new ATOM 0 HD3 ARG A 2 7.399 5.144 0.417 1.00 13.41 H new ATOM 0 HE ARG A 2 10.273 5.276 -0.053 1.00 71.14 H new ATOM 0 HH11 ARG A 2 7.344 7.159 0.530 1.00 42.21 H new ATOM 0 HH12 ARG A 2 8.223 8.525 1.223 1.00 42.21 H new ATOM 0 HH21 ARG A 2 11.394 7.034 0.840 1.00 42.33 H new ATOM 0 HH22 ARG A 2 10.506 8.455 1.398 1.00 42.33 H new ATOM 47 N PRO A 3 8.031 -0.314 0.617 1.00 65.41 N ATOM 48 CA PRO A 3 8.073 -1.472 1.515 1.00 32.21 C ATOM 49 C PRO A 3 7.622 -1.125 2.930 1.00 55.13 C ATOM 50 O PRO A 3 7.490 0.043 3.296 1.00 54.11 O ATOM 51 CB PRO A 3 9.550 -1.874 1.508 1.00 11.35 C ATOM 52 CG PRO A 3 10.281 -0.622 1.164 1.00 21.24 C ATOM 53 CD PRO A 3 9.378 0.143 0.237 1.00 45.04 C ATOM 0 HA PRO A 3 7.400 -2.265 1.189 1.00 32.21 H new ATOM 0 HB2 PRO A 3 9.860 -2.259 2.479 1.00 11.35 H new ATOM 0 HB3 PRO A 3 9.743 -2.659 0.777 1.00 11.35 H new ATOM 0 HG2 PRO A 3 10.503 -0.041 2.059 1.00 21.24 H new ATOM 0 HG3 PRO A 3 11.234 -0.846 0.684 1.00 21.24 H new ATOM 0 HD2 PRO A 3 9.488 1.220 0.367 1.00 45.04 H new ATOM 0 HD3 PRO A 3 9.597 -0.076 -0.808 1.00 45.04 H new ATOM 61 N PRO A 4 7.379 -2.162 3.746 1.00 40.44 N ATOM 62 CA PRO A 4 6.940 -1.991 5.134 1.00 52.54 C ATOM 63 C PRO A 4 8.039 -1.421 6.024 1.00 42.04 C ATOM 64 O PRO A 4 9.225 -1.634 5.775 1.00 41.10 O ATOM 65 CB PRO A 4 6.582 -3.413 5.570 1.00 32.32 C ATOM 66 CG PRO A 4 7.401 -4.296 4.694 1.00 63.14 C ATOM 67 CD PRO A 4 7.516 -3.580 3.376 1.00 35.40 C ATOM 0 HA PRO A 4 6.114 -1.285 5.216 1.00 52.54 H new ATOM 0 HB2 PRO A 4 6.814 -3.574 6.623 1.00 32.32 H new ATOM 0 HB3 PRO A 4 5.517 -3.609 5.445 1.00 32.32 H new ATOM 0 HG2 PRO A 4 8.385 -4.473 5.129 1.00 63.14 H new ATOM 0 HG3 PRO A 4 6.927 -5.270 4.569 1.00 63.14 H new ATOM 0 HD2 PRO A 4 8.473 -3.779 2.893 1.00 35.40 H new ATOM 0 HD3 PRO A 4 6.737 -3.891 2.680 1.00 35.40 H new ATOM 75 N GLY A 5 7.637 -0.696 7.063 1.00 50.41 N ATOM 76 CA GLY A 5 8.601 -0.107 7.974 1.00 32.02 C ATOM 77 C GLY A 5 9.107 1.238 7.493 1.00 45.11 C ATOM 78 O GLY A 5 10.163 1.703 7.925 1.00 73.15 O ATOM 0 H GLY A 5 6.661 -0.506 7.290 1.00 50.41 H new ATOM 0 HA2 GLY A 5 8.143 0.011 8.956 1.00 32.02 H new ATOM 0 HA3 GLY A 5 9.444 -0.787 8.095 1.00 32.02 H new ATOM 82 N PHE A 6 8.355 1.865 6.595 1.00 41.04 N ATOM 83 CA PHE A 6 8.735 3.164 6.052 1.00 63.02 C ATOM 84 C PHE A 6 8.700 4.238 7.135 1.00 23.34 C ATOM 85 O PHE A 6 7.751 4.318 7.914 1.00 33.25 O ATOM 86 CB PHE A 6 7.803 3.553 4.902 1.00 21.24 C ATOM 87 CG PHE A 6 6.401 3.861 5.345 1.00 5.05 C ATOM 88 CD1 PHE A 6 5.482 2.843 5.540 1.00 63.43 C ATOM 89 CD2 PHE A 6 6.003 5.169 5.567 1.00 11.43 C ATOM 90 CE1 PHE A 6 4.192 3.123 5.948 1.00 72.23 C ATOM 91 CE2 PHE A 6 4.714 5.456 5.976 1.00 70.42 C ATOM 92 CZ PHE A 6 3.807 4.431 6.165 1.00 10.21 C ATOM 0 H PHE A 6 7.479 1.495 6.228 1.00 41.04 H new ATOM 0 HA PHE A 6 9.754 3.087 5.674 1.00 63.02 H new ATOM 0 HB2 PHE A 6 8.214 4.424 4.391 1.00 21.24 H new ATOM 0 HB3 PHE A 6 7.776 2.740 4.176 1.00 21.24 H new ATOM 0 HD1 PHE A 6 5.777 1.818 5.371 1.00 63.43 H new ATOM 0 HD2 PHE A 6 6.708 5.974 5.419 1.00 11.43 H new ATOM 0 HE1 PHE A 6 3.486 2.320 6.097 1.00 72.23 H new ATOM 0 HE2 PHE A 6 4.416 6.480 6.148 1.00 70.42 H new ATOM 0 HZ PHE A 6 2.799 4.653 6.482 1.00 10.21 H new ATOM 102 N SER A 7 9.743 5.061 7.178 1.00 21.24 N ATOM 103 CA SER A 7 9.835 6.127 8.169 1.00 52.34 C ATOM 104 C SER A 7 8.814 7.225 7.881 1.00 25.43 C ATOM 105 O SER A 7 8.298 7.352 6.771 1.00 12.01 O ATOM 106 CB SER A 7 11.246 6.718 8.183 1.00 12.34 C ATOM 107 OG SER A 7 11.943 6.346 9.360 1.00 74.33 O ATOM 0 H SER A 7 10.536 5.010 6.538 1.00 21.24 H new ATOM 0 HA SER A 7 9.618 5.700 9.148 1.00 52.34 H new ATOM 0 HB2 SER A 7 11.796 6.375 7.307 1.00 12.34 H new ATOM 0 HB3 SER A 7 11.189 7.805 8.118 1.00 12.34 H new ATOM 0 HG SER A 7 12.842 6.735 9.344 1.00 74.33 H new ATOM 113 N PRO A 8 8.516 8.037 8.906 1.00 4.11 N ATOM 114 CA PRO A 8 7.556 9.139 8.789 1.00 22.44 C ATOM 115 C PRO A 8 8.079 10.273 7.914 1.00 33.24 C ATOM 116 O PRO A 8 9.266 10.596 7.943 1.00 65.31 O ATOM 117 CB PRO A 8 7.384 9.614 10.234 1.00 23.34 C ATOM 118 CG PRO A 8 8.649 9.220 10.916 1.00 62.13 C ATOM 119 CD PRO A 8 9.094 7.943 10.257 1.00 1.33 C ATOM 0 HA PRO A 8 6.626 8.822 8.317 1.00 22.44 H new ATOM 0 HB2 PRO A 8 7.228 10.692 10.280 1.00 23.34 H new ATOM 0 HB3 PRO A 8 6.519 9.147 10.704 1.00 23.34 H new ATOM 0 HG2 PRO A 8 9.406 9.997 10.813 1.00 62.13 H new ATOM 0 HG3 PRO A 8 8.487 9.072 11.984 1.00 62.13 H new ATOM 0 HD2 PRO A 8 10.181 7.865 10.225 1.00 1.33 H new ATOM 0 HD3 PRO A 8 8.727 7.066 10.791 1.00 1.33 H new ATOM 127 N PHE A 9 7.184 10.875 7.137 1.00 23.34 N ATOM 128 CA PHE A 9 7.556 11.973 6.253 1.00 13.33 C ATOM 129 C PHE A 9 8.146 13.135 7.047 1.00 15.15 C ATOM 130 O PHE A 9 7.707 13.425 8.160 1.00 71.21 O ATOM 131 CB PHE A 9 6.338 12.450 5.458 1.00 4.23 C ATOM 132 CG PHE A 9 5.271 13.073 6.312 1.00 3.03 C ATOM 133 CD1 PHE A 9 4.284 12.292 6.890 1.00 73.50 C ATOM 134 CD2 PHE A 9 5.255 14.440 6.537 1.00 45.21 C ATOM 135 CE1 PHE A 9 3.300 12.861 7.677 1.00 44.43 C ATOM 136 CE2 PHE A 9 4.275 15.016 7.323 1.00 61.40 C ATOM 137 CZ PHE A 9 3.296 14.226 7.893 1.00 73.55 C ATOM 0 H PHE A 9 6.197 10.621 7.102 1.00 23.34 H new ATOM 0 HA PHE A 9 8.314 11.608 5.560 1.00 13.33 H new ATOM 0 HB2 PHE A 9 6.663 13.174 4.711 1.00 4.23 H new ATOM 0 HB3 PHE A 9 5.912 11.604 4.918 1.00 4.23 H new ATOM 0 HD1 PHE A 9 4.283 11.225 6.724 1.00 73.50 H new ATOM 0 HD2 PHE A 9 6.017 15.063 6.093 1.00 45.21 H new ATOM 0 HE1 PHE A 9 2.536 12.240 8.122 1.00 44.43 H new ATOM 0 HE2 PHE A 9 4.275 16.083 7.491 1.00 61.40 H new ATOM 0 HZ PHE A 9 2.529 14.674 8.507 1.00 73.55 H new TER 147 PHE A 9