USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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+ 175:sc= 0 (180deg=-0.0322) 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+ -123:sc=-0.00821 (180deg=-0.579) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.300 5.794 10.875 1.00 0.00 N ATOM 36 CA LYS A 3 -0.026 6.062 9.468 1.00 0.00 C ATOM 37 C LYS A 3 0.532 4.830 8.774 1.00 0.00 C ATOM 38 O LYS A 3 1.061 4.924 7.666 1.00 0.00 O ATOM 39 CB LYS A 3 0.945 7.235 9.323 1.00 0.00 C ATOM 40 CG LYS A 3 2.317 6.967 9.918 1.00 0.00 C ATOM 41 CD LYS A 3 3.381 7.846 9.281 1.00 0.00 C ATOM 42 CE LYS A 3 3.797 7.319 7.918 1.00 0.00 C ATOM 43 NZ LYS A 3 4.681 8.276 7.197 1.00 0.00 N ATOM 0 HA LYS A 3 -0.969 6.325 8.989 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.057 7.474 8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.515 8.113 9.804 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.290 7.147 10.993 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.578 5.918 9.777 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.001 8.862 9.179 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.252 7.896 9.934 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.315 6.368 8.040 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.908 7.124 7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.010 7.844 6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.151 9.145 6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.500 8.509 7.794 1.00 0.00 H new ATOM 57 N VAL A 4 0.364 3.659 9.394 1.00 0.00 N ATOM 58 CA VAL A 4 0.810 2.419 8.771 1.00 0.00 C ATOM 59 C VAL A 4 0.152 2.304 7.402 1.00 0.00 C ATOM 60 O VAL A 4 0.618 1.586 6.517 1.00 0.00 O ATOM 61 CB VAL A 4 0.456 1.184 9.625 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.047 1.103 9.850 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.978 -0.089 8.972 1.00 0.00 C ATOM 0 H VAL A 4 -0.070 3.548 10.310 1.00 0.00 H new ATOM 0 HA VAL A 4 1.896 2.447 8.679 1.00 0.00 H new ATOM 0 HB VAL A 4 0.940 1.287 10.596 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.278 0.226 10.454 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.386 2.000 10.368 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.555 1.025 8.889 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.718 -0.948 9.590 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.529 -0.202 7.985 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.062 -0.029 8.872 1.00 0.00 H new ATOM 73 N SER A 5 -0.929 3.066 7.251 1.00 0.00 N ATOM 74 CA SER A 5 -1.691 3.142 6.020 1.00 0.00 C ATOM 75 C SER A 5 -0.772 3.202 4.812 1.00 0.00 C ATOM 76 O SER A 5 -1.099 2.706 3.737 1.00 0.00 O ATOM 77 CB SER A 5 -2.570 4.390 6.067 1.00 0.00 C ATOM 78 OG SER A 5 -3.593 4.340 5.088 1.00 0.00 O ATOM 0 H SER A 5 -1.301 3.655 7.996 1.00 0.00 H new ATOM 0 HA SER A 5 -2.308 2.248 5.926 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.016 4.485 7.057 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.955 5.276 5.908 1.00 0.00 H new ATOM 0 HG SER A 5 -4.139 5.152 5.144 1.00 0.00 H new ATOM 84 N LYS A 6 0.383 3.811 5.011 1.00 0.00 N ATOM 85 CA LYS A 6 1.375 3.941 3.954 1.00 0.00 C ATOM 86 C LYS A 6 1.811 2.565 3.476 1.00 0.00 C ATOM 87 O LYS A 6 1.826 2.290 2.276 1.00 0.00 O ATOM 88 CB LYS A 6 2.585 4.739 4.446 1.00 0.00 C ATOM 89 CG LYS A 6 3.158 5.683 3.402 1.00 0.00 C ATOM 90 CD LYS A 6 4.168 6.642 4.012 1.00 0.00 C ATOM 91 CE LYS A 6 4.893 7.443 2.943 1.00 0.00 C ATOM 92 NZ LYS A 6 6.193 7.978 3.435 1.00 0.00 N ATOM 0 H LYS A 6 0.660 4.227 5.900 1.00 0.00 H new ATOM 0 HA LYS A 6 0.925 4.479 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.296 5.315 5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.363 4.044 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.635 5.105 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.350 6.250 2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.659 7.322 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.893 6.081 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.067 6.811 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.261 8.269 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.656 8.518 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.026 8.601 4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.807 7.189 3.722 1.00 0.00 H new ATOM 106 N ARG A 7 2.144 1.694 4.423 1.00 0.00 N ATOM 107 CA ARG A 7 2.551 0.339 4.086 1.00 0.00 C ATOM 108 C ARG A 7 1.400 -0.382 3.402 1.00 0.00 C ATOM 109 O ARG A 7 1.595 -1.108 2.427 1.00 0.00 O ATOM 110 CB ARG A 7 2.981 -0.425 5.338 1.00 0.00 C ATOM 111 CG ARG A 7 4.442 -0.221 5.704 1.00 0.00 C ATOM 112 CD ARG A 7 4.811 -0.978 6.969 1.00 0.00 C ATOM 113 NE ARG A 7 6.258 -1.069 7.149 1.00 0.00 N ATOM 114 CZ ARG A 7 6.845 -1.359 8.308 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.113 -1.589 9.392 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.168 -1.419 8.385 1.00 0.00 N ATOM 0 H ARG A 7 2.140 1.902 5.422 1.00 0.00 H new ATOM 0 HA ARG A 7 3.403 0.387 3.408 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.358 -0.112 6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.799 -1.489 5.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.074 -0.555 4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.638 0.842 5.845 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.369 -0.480 7.832 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.387 -1.981 6.928 1.00 0.00 H new ATOM 0 HE ARG A 7 6.854 -0.900 6.338 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.095 -1.544 9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.568 -1.811 10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.736 -1.243 7.556 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.618 -1.641 9.273 1.00 0.00 H new ATOM 130 N LEU A 8 0.193 -0.152 3.910 1.00 0.00 N ATOM 131 CA LEU A 8 -0.998 -0.754 3.336 1.00 0.00 C ATOM 132 C LEU A 8 -1.212 -0.212 1.932 1.00 0.00 C ATOM 133 O LEU A 8 -1.520 -0.960 1.004 1.00 0.00 O ATOM 134 CB LEU A 8 -2.222 -0.463 4.206 1.00 0.00 C ATOM 135 CG LEU A 8 -2.460 -1.457 5.345 1.00 0.00 C ATOM 136 CD1 LEU A 8 -1.959 -0.889 6.664 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.936 -1.814 5.443 1.00 0.00 C ATOM 0 H LEU A 8 0.018 0.447 4.717 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.862 -1.835 3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.117 0.535 4.632 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.106 -0.446 3.568 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.900 -2.367 5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.137 -1.610 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.891 -0.686 6.590 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.490 0.037 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.086 -2.522 6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.517 -0.912 5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.264 -2.265 4.506 1.00 0.00 H new ATOM 149 N GLU A 9 -1.026 1.098 1.779 1.00 0.00 N ATOM 150 CA GLU A 9 -1.178 1.736 0.482 1.00 0.00 C ATOM 151 C GLU A 9 -0.152 1.181 -0.499 1.00 0.00 C ATOM 152 O GLU A 9 -0.383 1.159 -1.708 1.00 0.00 O ATOM 153 CB GLU A 9 -1.018 3.252 0.610 1.00 0.00 C ATOM 154 CG GLU A 9 -1.923 4.041 -0.322 1.00 0.00 C ATOM 155 CD GLU A 9 -1.417 5.448 -0.574 1.00 0.00 C ATOM 156 OE1 GLU A 9 -1.772 6.355 0.206 1.00 0.00 O ATOM 157 OE2 GLU A 9 -0.664 5.641 -1.553 1.00 0.00 O ATOM 0 H GLU A 9 -0.771 1.732 2.536 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.178 1.523 0.105 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.226 3.545 1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.019 3.518 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.008 3.514 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.924 4.090 0.106 1.00 0.00 H new ATOM 164 N LYS A 10 0.981 0.720 0.031 1.00 0.00 N ATOM 165 CA LYS A 10 2.032 0.154 -0.802 1.00 0.00 C ATOM 166 C LYS A 10 1.588 -1.189 -1.373 1.00 0.00 C ATOM 167 O LYS A 10 1.850 -1.499 -2.535 1.00 0.00 O ATOM 168 CB LYS A 10 3.321 -0.016 0.007 1.00 0.00 C ATOM 169 CG LYS A 10 4.421 0.954 -0.395 1.00 0.00 C ATOM 170 CD LYS A 10 5.471 1.089 0.696 1.00 0.00 C ATOM 171 CE LYS A 10 6.372 -0.134 0.756 1.00 0.00 C ATOM 172 NZ LYS A 10 5.830 -1.179 1.667 1.00 0.00 N ATOM 0 H LYS A 10 1.190 0.729 1.029 1.00 0.00 H new ATOM 0 HA LYS A 10 2.227 0.839 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.097 0.119 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.685 -1.036 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.893 0.609 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.987 1.931 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.074 1.978 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.981 1.229 1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.487 -0.549 -0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.365 0.163 1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.535 -1.401 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.960 -0.829 2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.616 -2.038 1.121 1.00 0.00 H new ATOM 186 N LEU A 11 0.907 -1.978 -0.546 1.00 0.00 N ATOM 187 CA LEU A 11 0.417 -3.284 -0.967 1.00 0.00 C ATOM 188 C LEU A 11 -0.723 -3.135 -1.969 1.00 0.00 C ATOM 189 O LEU A 11 -0.854 -3.932 -2.899 1.00 0.00 O ATOM 190 CB LEU A 11 -0.050 -4.092 0.247 1.00 0.00 C ATOM 191 CG LEU A 11 0.836 -5.285 0.610 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.738 -6.365 -0.456 1.00 0.00 C ATOM 193 CD2 LEU A 11 2.280 -4.839 0.788 1.00 0.00 C ATOM 0 H LEU A 11 0.683 -1.734 0.419 1.00 0.00 H new ATOM 0 HA LEU A 11 1.235 -3.817 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.107 -3.426 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.060 -4.454 0.057 1.00 0.00 H new ATOM 0 HG LEU A 11 0.485 -5.702 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.375 -7.206 -0.181 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.295 -6.703 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.064 -5.961 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.897 -5.699 1.046 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.642 -4.398 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.337 -4.099 1.587 1.00 0.00 H new