USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ -149:sc= -0.18 (180deg=-0.714) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.184 6.760 8.926 1.00 0.00 N ATOM 36 CA LYS A 3 1.099 6.250 7.912 1.00 0.00 C ATOM 37 C LYS A 3 0.901 4.759 7.693 1.00 0.00 C ATOM 38 O LYS A 3 1.728 4.107 7.054 1.00 0.00 O ATOM 39 CB LYS A 3 2.549 6.540 8.302 1.00 0.00 C ATOM 40 CG LYS A 3 2.943 5.966 9.653 1.00 0.00 C ATOM 41 CD LYS A 3 4.362 6.356 10.032 1.00 0.00 C ATOM 42 CE LYS A 3 4.469 7.841 10.341 1.00 0.00 C ATOM 43 NZ LYS A 3 5.855 8.231 10.719 1.00 0.00 N ATOM 0 HA LYS A 3 0.878 6.763 6.976 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.210 6.133 7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.704 7.619 8.316 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.251 6.321 10.416 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.858 4.880 9.627 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.679 5.779 10.901 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.040 6.103 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.155 8.417 9.470 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.787 8.093 11.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.886 9.251 10.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.146 7.701 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.503 8.014 9.935 1.00 0.00 H new ATOM 57 N VAL A 4 -0.224 4.222 8.171 1.00 0.00 N ATOM 58 CA VAL A 4 -0.526 2.814 7.951 1.00 0.00 C ATOM 59 C VAL A 4 -0.504 2.543 6.453 1.00 0.00 C ATOM 60 O VAL A 4 -0.351 1.408 6.002 1.00 0.00 O ATOM 61 CB VAL A 4 -1.900 2.424 8.528 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.120 0.924 8.421 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.023 2.887 9.973 1.00 0.00 C ATOM 0 H VAL A 4 -0.927 4.734 8.703 1.00 0.00 H new ATOM 0 HA VAL A 4 0.225 2.214 8.465 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.673 2.922 7.943 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.096 0.669 8.834 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.079 0.624 7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.343 0.402 8.978 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.000 2.603 10.364 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.242 2.419 10.573 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.915 3.971 10.018 1.00 0.00 H new ATOM 73 N SER A 5 -0.628 3.633 5.699 1.00 0.00 N ATOM 74 CA SER A 5 -0.597 3.615 4.249 1.00 0.00 C ATOM 75 C SER A 5 0.484 2.679 3.735 1.00 0.00 C ATOM 76 O SER A 5 0.349 2.073 2.675 1.00 0.00 O ATOM 77 CB SER A 5 -0.334 5.034 3.750 1.00 0.00 C ATOM 78 OG SER A 5 -0.650 5.166 2.375 1.00 0.00 O ATOM 0 H SER A 5 -0.755 4.566 6.091 1.00 0.00 H new ATOM 0 HA SER A 5 -1.555 3.253 3.877 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.927 5.741 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.714 5.289 3.910 1.00 0.00 H new ATOM 0 HG SER A 5 -0.473 6.085 2.085 1.00 0.00 H new ATOM 84 N LYS A 6 1.551 2.569 4.504 1.00 0.00 N ATOM 85 CA LYS A 6 2.666 1.704 4.148 1.00 0.00 C ATOM 86 C LYS A 6 2.199 0.259 4.062 1.00 0.00 C ATOM 87 O LYS A 6 2.448 -0.425 3.069 1.00 0.00 O ATOM 88 CB LYS A 6 3.798 1.839 5.171 1.00 0.00 C ATOM 89 CG LYS A 6 5.107 2.322 4.569 1.00 0.00 C ATOM 90 CD LYS A 6 6.211 2.385 5.611 1.00 0.00 C ATOM 91 CE LYS A 6 7.549 2.741 4.984 1.00 0.00 C ATOM 92 NZ LYS A 6 7.858 1.883 3.808 1.00 0.00 N ATOM 0 H LYS A 6 1.672 3.070 5.384 1.00 0.00 H new ATOM 0 HA LYS A 6 3.047 2.009 3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.489 2.533 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.962 0.873 5.649 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.406 1.654 3.761 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.964 3.309 4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.955 3.125 6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.290 1.423 6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.539 3.787 4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.338 2.634 5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.888 1.758 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.405 0.955 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.498 2.336 2.944 1.00 0.00 H new ATOM 106 N ARG A 7 1.501 -0.195 5.098 1.00 0.00 N ATOM 107 CA ARG A 7 0.983 -1.554 5.114 1.00 0.00 C ATOM 108 C ARG A 7 -0.026 -1.725 3.990 1.00 0.00 C ATOM 109 O ARG A 7 -0.063 -2.758 3.322 1.00 0.00 O ATOM 110 CB ARG A 7 0.330 -1.870 6.459 1.00 0.00 C ATOM 111 CG ARG A 7 1.305 -2.395 7.501 1.00 0.00 C ATOM 112 CD ARG A 7 0.608 -3.285 8.518 1.00 0.00 C ATOM 113 NE ARG A 7 1.373 -4.498 8.797 1.00 0.00 N ATOM 114 CZ ARG A 7 2.470 -4.526 9.550 1.00 0.00 C ATOM 115 NH1 ARG A 7 2.931 -3.412 10.106 1.00 0.00 N ATOM 116 NH2 ARG A 7 3.109 -5.671 9.748 1.00 0.00 N ATOM 0 H ARG A 7 1.284 0.354 5.929 1.00 0.00 H new ATOM 0 HA ARG A 7 1.811 -2.247 4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.148 -0.968 6.842 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.458 -2.608 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.099 -2.956 7.008 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.778 -1.557 8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.458 -2.730 9.444 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.380 -3.557 8.146 1.00 0.00 H new ATOM 0 HE ARG A 7 1.047 -5.375 8.391 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.444 -2.528 9.957 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.772 -3.440 10.682 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.760 -6.530 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.950 -5.693 10.325 1.00 0.00 H new ATOM 130 N LEU A 8 -0.828 -0.687 3.771 1.00 0.00 N ATOM 131 CA LEU A 8 -1.818 -0.707 2.709 1.00 0.00 C ATOM 132 C LEU A 8 -1.113 -0.743 1.363 1.00 0.00 C ATOM 133 O LEU A 8 -1.517 -1.470 0.456 1.00 0.00 O ATOM 134 CB LEU A 8 -2.729 0.520 2.797 1.00 0.00 C ATOM 135 CG LEU A 8 -3.994 0.328 3.635 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.734 0.697 5.087 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.138 1.156 3.069 1.00 0.00 C ATOM 0 H LEU A 8 -0.809 0.175 4.316 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.437 -1.597 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.157 1.349 3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.021 0.810 1.788 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.278 -0.724 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.645 0.554 5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.945 0.061 5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.425 1.741 5.148 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.030 1.008 3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.863 2.211 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.341 0.844 2.045 1.00 0.00 H new ATOM 149 N GLU A 9 -0.039 0.036 1.248 1.00 0.00 N ATOM 150 CA GLU A 9 0.738 0.076 0.020 1.00 0.00 C ATOM 151 C GLU A 9 1.334 -1.297 -0.269 1.00 0.00 C ATOM 152 O GLU A 9 1.572 -1.650 -1.424 1.00 0.00 O ATOM 153 CB GLU A 9 1.850 1.121 0.126 1.00 0.00 C ATOM 154 CG GLU A 9 1.449 2.490 -0.400 1.00 0.00 C ATOM 155 CD GLU A 9 2.208 2.879 -1.654 1.00 0.00 C ATOM 156 OE1 GLU A 9 3.427 2.618 -1.715 1.00 0.00 O ATOM 157 OE2 GLU A 9 1.582 3.446 -2.574 1.00 0.00 O ATOM 0 H GLU A 9 0.308 0.644 1.989 1.00 0.00 H new ATOM 0 HA GLU A 9 0.077 0.354 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.150 1.215 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.722 0.770 -0.426 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.380 2.495 -0.611 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.625 3.238 0.373 1.00 0.00 H new ATOM 164 N LYS A 10 1.563 -2.074 0.789 1.00 0.00 N ATOM 165 CA LYS A 10 2.120 -3.412 0.642 1.00 0.00 C ATOM 166 C LYS A 10 1.101 -4.341 -0.009 1.00 0.00 C ATOM 167 O LYS A 10 1.438 -5.132 -0.890 1.00 0.00 O ATOM 168 CB LYS A 10 2.544 -3.965 2.006 1.00 0.00 C ATOM 169 CG LYS A 10 4.040 -4.211 2.123 1.00 0.00 C ATOM 170 CD LYS A 10 4.338 -5.616 2.623 1.00 0.00 C ATOM 171 CE LYS A 10 5.814 -5.953 2.489 1.00 0.00 C ATOM 172 NZ LYS A 10 6.188 -7.141 3.305 1.00 0.00 N ATOM 0 H LYS A 10 1.371 -1.799 1.752 1.00 0.00 H new ATOM 0 HA LYS A 10 2.999 -3.353 0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.237 -3.266 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.015 -4.900 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.511 -4.062 1.151 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.477 -3.481 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.037 -5.703 3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.746 -6.337 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.049 -6.143 1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.412 -5.096 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.202 -7.338 3.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.987 -6.951 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.636 -7.965 2.992 1.00 0.00 H new ATOM 186 N LEU A 11 -0.150 -4.234 0.429 1.00 0.00 N ATOM 187 CA LEU A 11 -1.223 -5.057 -0.113 1.00 0.00 C ATOM 188 C LEU A 11 -1.553 -4.642 -1.543 1.00 0.00 C ATOM 189 O LEU A 11 -1.956 -5.466 -2.363 1.00 0.00 O ATOM 190 CB LEU A 11 -2.472 -4.949 0.764 1.00 0.00 C ATOM 191 CG LEU A 11 -3.343 -6.206 0.806 1.00 0.00 C ATOM 192 CD1 LEU A 11 -2.630 -7.323 1.552 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.685 -5.901 1.455 1.00 0.00 C ATOM 0 H LEU A 11 -0.444 -3.585 1.158 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.885 -6.093 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.164 -4.705 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.078 -4.117 0.406 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.523 -6.537 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.264 -8.209 1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.693 -7.558 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.421 -7.003 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.293 -6.806 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.525 -5.547 2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.201 -5.132 0.880 1.00 0.00 H new