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+ 161:sc= 0 (180deg=-0.401) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.0116 (180deg=-0.394) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.246 5.687 10.968 1.00 0.00 N ATOM 36 CA LYS A 3 -0.012 5.946 9.552 1.00 0.00 C ATOM 37 C LYS A 3 0.543 4.720 8.847 1.00 0.00 C ATOM 38 O LYS A 3 1.045 4.819 7.728 1.00 0.00 O ATOM 39 CB LYS A 3 0.938 7.132 9.377 1.00 0.00 C ATOM 40 CG LYS A 3 0.492 8.115 8.307 1.00 0.00 C ATOM 41 CD LYS A 3 1.257 7.911 7.009 1.00 0.00 C ATOM 42 CE LYS A 3 2.572 8.674 7.013 1.00 0.00 C ATOM 43 NZ LYS A 3 3.722 7.797 7.364 1.00 0.00 N ATOM 0 HA LYS A 3 -0.972 6.189 9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.028 7.658 10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.930 6.758 9.124 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.576 7.995 8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.642 9.134 8.663 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.452 6.849 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.646 8.241 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.739 9.115 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.512 9.497 7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.608 8.244 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.750 7.656 8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.614 6.877 6.892 1.00 0.00 H new ATOM 57 N VAL A 4 0.405 3.548 9.470 1.00 0.00 N ATOM 58 CA VAL A 4 0.853 2.315 8.834 1.00 0.00 C ATOM 59 C VAL A 4 0.156 2.186 7.486 1.00 0.00 C ATOM 60 O VAL A 4 0.603 1.467 6.592 1.00 0.00 O ATOM 61 CB VAL A 4 0.550 1.073 9.698 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.941 0.967 9.982 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.063 -0.189 9.020 1.00 0.00 C ATOM 0 H VAL A 4 -0.006 3.430 10.396 1.00 0.00 H new ATOM 0 HA VAL A 4 1.935 2.364 8.709 1.00 0.00 H new ATOM 0 HB VAL A 4 1.069 1.182 10.650 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.133 0.085 10.592 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.274 1.857 10.516 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.485 0.883 9.041 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.840 -1.054 9.645 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.576 -0.305 8.052 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.141 -0.113 8.877 1.00 0.00 H new ATOM 73 N SER A 5 -0.938 2.936 7.360 1.00 0.00 N ATOM 74 CA SER A 5 -1.737 2.995 6.151 1.00 0.00 C ATOM 75 C SER A 5 -0.858 3.036 4.913 1.00 0.00 C ATOM 76 O SER A 5 -1.213 2.509 3.861 1.00 0.00 O ATOM 77 CB SER A 5 -2.612 4.246 6.207 1.00 0.00 C ATOM 78 OG SER A 5 -3.653 4.193 5.247 1.00 0.00 O ATOM 0 H SER A 5 -1.294 3.527 8.111 1.00 0.00 H new ATOM 0 HA SER A 5 -2.356 2.100 6.090 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.040 4.348 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.998 5.129 6.032 1.00 0.00 H new ATOM 0 HG SER A 5 -4.196 5.006 5.308 1.00 0.00 H new ATOM 84 N LYS A 6 0.294 3.664 5.060 1.00 0.00 N ATOM 85 CA LYS A 6 1.249 3.779 3.966 1.00 0.00 C ATOM 86 C LYS A 6 1.677 2.397 3.503 1.00 0.00 C ATOM 87 O LYS A 6 1.640 2.092 2.310 1.00 0.00 O ATOM 88 CB LYS A 6 2.469 4.594 4.398 1.00 0.00 C ATOM 89 CG LYS A 6 3.306 5.098 3.233 1.00 0.00 C ATOM 90 CD LYS A 6 2.832 6.461 2.751 1.00 0.00 C ATOM 91 CE LYS A 6 2.377 6.415 1.300 1.00 0.00 C ATOM 92 NZ LYS A 6 0.892 6.385 1.184 1.00 0.00 N ATOM 0 H LYS A 6 0.595 4.105 5.929 1.00 0.00 H new ATOM 0 HA LYS A 6 0.767 4.297 3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.135 5.446 4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.095 3.980 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.351 5.162 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.255 4.383 2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.011 6.804 3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.639 7.186 2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.765 7.285 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.797 5.533 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.603 6.862 0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.565 5.398 1.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.470 6.874 1.999 1.00 0.00 H new ATOM 106 N ARG A 7 2.059 1.551 4.454 1.00 0.00 N ATOM 107 CA ARG A 7 2.462 0.192 4.129 1.00 0.00 C ATOM 108 C ARG A 7 1.285 -0.547 3.513 1.00 0.00 C ATOM 109 O ARG A 7 1.445 -1.321 2.569 1.00 0.00 O ATOM 110 CB ARG A 7 2.949 -0.543 5.376 1.00 0.00 C ATOM 111 CG ARG A 7 4.452 -0.453 5.588 1.00 0.00 C ATOM 112 CD ARG A 7 5.156 -1.724 5.141 1.00 0.00 C ATOM 113 NE ARG A 7 6.588 -1.515 4.939 1.00 0.00 N ATOM 114 CZ ARG A 7 7.109 -0.950 3.852 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.321 -0.535 2.868 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.423 -0.800 3.749 1.00 0.00 N ATOM 0 H ARG A 7 2.097 1.782 5.447 1.00 0.00 H new ATOM 0 HA ARG A 7 3.285 0.229 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.442 -0.134 6.250 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.663 -1.592 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.848 0.398 5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.661 -0.272 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.005 -2.504 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.707 -2.080 4.214 1.00 0.00 H new ATOM 0 HE ARG A 7 7.226 -1.820 5.674 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.310 -0.648 2.942 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.726 -0.103 2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.033 -1.117 4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.823 -0.367 2.917 1.00 0.00 H new ATOM 130 N LEU A 8 0.095 -0.279 4.043 1.00 0.00 N ATOM 131 CA LEU A 8 -1.120 -0.893 3.534 1.00 0.00 C ATOM 132 C LEU A 8 -1.361 -0.428 2.107 1.00 0.00 C ATOM 133 O LEU A 8 -1.649 -1.231 1.220 1.00 0.00 O ATOM 134 CB LEU A 8 -2.319 -0.534 4.414 1.00 0.00 C ATOM 135 CG LEU A 8 -2.651 -1.555 5.503 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.773 -1.041 6.392 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.030 -2.891 4.882 1.00 0.00 C ATOM 0 H LEU A 8 -0.050 0.360 4.825 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.001 -1.976 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.128 0.429 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.194 -0.408 3.776 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.765 -1.702 6.120 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.996 -1.781 7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.465 -0.108 6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.664 -0.865 5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.263 -3.606 5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.902 -2.760 4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.196 -3.266 4.288 1.00 0.00 H new ATOM 149 N GLU A 9 -1.222 0.879 1.887 1.00 0.00 N ATOM 150 CA GLU A 9 -1.406 1.442 0.559 1.00 0.00 C ATOM 151 C GLU A 9 -0.384 0.854 -0.406 1.00 0.00 C ATOM 152 O GLU A 9 -0.644 0.732 -1.603 1.00 0.00 O ATOM 153 CB GLU A 9 -1.276 2.966 0.599 1.00 0.00 C ATOM 154 CG GLU A 9 -2.571 3.679 0.950 1.00 0.00 C ATOM 155 CD GLU A 9 -2.765 4.959 0.160 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.146 5.981 0.524 1.00 0.00 O ATOM 157 OE2 GLU A 9 -3.534 4.938 -0.823 1.00 0.00 O ATOM 0 H GLU A 9 -0.984 1.560 2.608 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.408 1.189 0.212 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.512 3.238 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.929 3.318 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.411 3.010 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.577 3.909 2.015 1.00 0.00 H new ATOM 164 N LYS A 10 0.777 0.476 0.127 1.00 0.00 N ATOM 165 CA LYS A 10 1.828 -0.116 -0.689 1.00 0.00 C ATOM 166 C LYS A 10 1.415 -1.511 -1.140 1.00 0.00 C ATOM 167 O LYS A 10 1.740 -1.943 -2.246 1.00 0.00 O ATOM 168 CB LYS A 10 3.140 -0.184 0.095 1.00 0.00 C ATOM 169 CG LYS A 10 4.376 -0.227 -0.790 1.00 0.00 C ATOM 170 CD LYS A 10 5.235 -1.446 -0.494 1.00 0.00 C ATOM 171 CE LYS A 10 4.969 -2.568 -1.484 1.00 0.00 C ATOM 172 NZ LYS A 10 5.124 -3.910 -0.858 1.00 0.00 N ATOM 0 H LYS A 10 1.010 0.570 1.116 1.00 0.00 H new ATOM 0 HA LYS A 10 1.981 0.511 -1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.205 0.682 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.128 -1.069 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.074 -0.240 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.964 0.678 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.288 -1.168 -0.532 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.034 -1.797 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.960 -2.468 -1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.655 -2.479 -2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.934 -4.647 -1.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.095 -4.016 -0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.452 -4.005 -0.070 1.00 0.00 H new ATOM 186 N LEU A 11 0.687 -2.207 -0.272 1.00 0.00 N ATOM 187 CA LEU A 11 0.214 -3.552 -0.572 1.00 0.00 C ATOM 188 C LEU A 11 -0.867 -3.515 -1.647 1.00 0.00 C ATOM 189 O LEU A 11 -0.874 -4.337 -2.563 1.00 0.00 O ATOM 190 CB LEU A 11 -0.326 -4.219 0.697 1.00 0.00 C ATOM 191 CG LEU A 11 0.267 -5.597 1.006 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.228 -5.513 2.182 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.837 -6.604 1.290 1.00 0.00 C ATOM 0 H LEU A 11 0.412 -1.860 0.647 1.00 0.00 H new ATOM 0 HA LEU A 11 1.054 -4.136 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.137 -3.560 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.408 -4.318 0.605 1.00 0.00 H new ATOM 0 HG LEU A 11 0.822 -5.935 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.639 -6.501 2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.039 -4.825 1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.696 -5.152 3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.395 -7.577 1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.421 -6.271 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.487 -6.687 0.419 1.00 0.00 H new