USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 153:sc= -0.141 (180deg=-0.693) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0179 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.265 -0.577 -10.285 1.00 0.00 N ATOM 58 CA VAL A 4 -0.658 -0.761 -9.177 1.00 0.00 C ATOM 59 C VAL A 4 0.158 -0.897 -7.900 1.00 0.00 C ATOM 60 O VAL A 4 -0.366 -0.882 -6.787 1.00 0.00 O ATOM 61 CB VAL A 4 -1.546 -2.006 -9.362 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.623 -2.060 -8.290 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.165 -2.019 -10.751 1.00 0.00 C ATOM 0 HA VAL A 4 -1.323 0.101 -9.129 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.921 -2.893 -9.260 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.240 -2.947 -8.438 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.155 -2.103 -7.306 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.247 -1.169 -8.356 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.789 -2.906 -10.863 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.776 -1.126 -10.886 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.375 -2.034 -11.501 1.00 0.00 H new ATOM 73 N PHE A 5 1.468 -1.010 -8.107 1.00 0.00 N ATOM 74 CA PHE A 5 2.447 -1.130 -7.045 1.00 0.00 C ATOM 75 C PHE A 5 2.233 -0.080 -5.967 1.00 0.00 C ATOM 76 O PHE A 5 2.602 -0.270 -4.809 1.00 0.00 O ATOM 77 CB PHE A 5 3.842 -0.992 -7.662 1.00 0.00 C ATOM 78 CG PHE A 5 4.962 -1.271 -6.701 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.303 -2.573 -6.372 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.673 -0.230 -6.125 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.333 -2.832 -5.488 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.704 -0.483 -5.240 1.00 0.00 C ATOM 83 CZ PHE A 5 7.034 -1.786 -4.921 1.00 0.00 C ATOM 0 H PHE A 5 1.881 -1.020 -9.040 1.00 0.00 H new ATOM 0 HA PHE A 5 2.340 -2.103 -6.565 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.924 -1.674 -8.508 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.957 0.018 -8.055 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.757 -3.395 -6.812 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.418 0.790 -6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.590 -3.852 -5.241 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.251 0.337 -4.798 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.839 -1.986 -4.229 1.00 0.00 H new ATOM 93 N LYS A 6 1.623 1.018 -6.362 1.00 0.00 N ATOM 94 CA LYS A 6 1.334 2.108 -5.443 1.00 0.00 C ATOM 95 C LYS A 6 0.260 1.683 -4.453 1.00 0.00 C ATOM 96 O LYS A 6 0.308 2.042 -3.276 1.00 0.00 O ATOM 97 CB LYS A 6 0.881 3.352 -6.209 1.00 0.00 C ATOM 98 CG LYS A 6 0.897 4.622 -5.373 1.00 0.00 C ATOM 99 CD LYS A 6 -0.429 5.363 -5.454 1.00 0.00 C ATOM 100 CE LYS A 6 -0.563 6.389 -4.340 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.955 6.458 -3.813 1.00 0.00 N ATOM 0 H LYS A 6 1.314 1.183 -7.320 1.00 0.00 H new ATOM 0 HA LYS A 6 2.245 2.352 -4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.527 3.490 -7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.128 3.188 -6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.112 4.372 -4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.700 5.274 -5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.510 5.861 -6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.250 4.649 -5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.120 6.136 -3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.267 7.370 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.005 7.169 -3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.604 6.724 -4.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.229 5.529 -3.435 1.00 0.00 H new ATOM 115 N ARG A 7 -0.701 0.901 -4.935 1.00 0.00 N ATOM 116 CA ARG A 7 -1.776 0.413 -4.084 1.00 0.00 C ATOM 117 C ARG A 7 -1.210 -0.481 -2.990 1.00 0.00 C ATOM 118 O ARG A 7 -1.710 -0.499 -1.865 1.00 0.00 O ATOM 119 CB ARG A 7 -2.808 -0.357 -4.907 1.00 0.00 C ATOM 120 CG ARG A 7 -3.776 0.539 -5.662 1.00 0.00 C ATOM 121 CD ARG A 7 -4.919 1.005 -4.773 1.00 0.00 C ATOM 122 NE ARG A 7 -5.087 2.456 -4.812 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.636 3.112 -5.832 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.072 2.452 -6.898 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.750 4.433 -5.786 1.00 0.00 N ATOM 0 H ARG A 7 -0.756 0.594 -5.906 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.269 1.270 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.288 -0.997 -5.619 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.374 -1.012 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.242 1.405 -6.052 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.178 -0.000 -6.520 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.844 0.524 -5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.732 0.689 -3.747 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.765 2.998 -4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.987 1.436 -6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.492 2.961 -7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.417 4.945 -4.969 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.171 4.936 -6.567 1.00 0.00 H new ATOM 139 N LEU A 8 -0.153 -1.217 -3.326 1.00 0.00 N ATOM 140 CA LEU A 8 0.490 -2.105 -2.368 1.00 0.00 C ATOM 141 C LEU A 8 1.064 -1.302 -1.209 1.00 0.00 C ATOM 142 O LEU A 8 0.986 -1.719 -0.053 1.00 0.00 O ATOM 143 CB LEU A 8 1.595 -2.917 -3.047 1.00 0.00 C ATOM 144 CG LEU A 8 1.700 -4.374 -2.593 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.360 -5.077 -2.743 1.00 0.00 C ATOM 146 CD2 LEU A 8 2.778 -5.100 -3.384 1.00 0.00 C ATOM 0 H LEU A 8 0.273 -1.214 -4.253 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.259 -2.796 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.428 -2.899 -4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.551 -2.426 -2.864 1.00 0.00 H new ATOM 0 HG LEU A 8 1.978 -4.389 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.454 -6.112 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.387 -4.570 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.052 -5.054 -3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.840 -6.135 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.529 -5.076 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.738 -4.609 -3.226 1.00 0.00 H new ATOM 158 N GLU A 9 1.630 -0.140 -1.523 1.00 0.00 N ATOM 159 CA GLU A 9 2.201 0.724 -0.500 1.00 0.00 C ATOM 160 C GLU A 9 1.108 1.215 0.440 1.00 0.00 C ATOM 161 O GLU A 9 1.339 1.405 1.634 1.00 0.00 O ATOM 162 CB GLU A 9 2.921 1.913 -1.142 1.00 0.00 C ATOM 163 CG GLU A 9 4.284 2.200 -0.534 1.00 0.00 C ATOM 164 CD GLU A 9 5.189 2.976 -1.471 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.134 2.724 -2.693 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.952 3.835 -0.982 1.00 0.00 O ATOM 0 H GLU A 9 1.704 0.222 -2.474 1.00 0.00 H new ATOM 0 HA GLU A 9 2.928 0.149 0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.041 1.721 -2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.296 2.801 -1.046 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.154 2.764 0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.764 1.259 -0.268 1.00 0.00 H new ATOM 173 N LYS A 10 -0.089 1.403 -0.106 1.00 0.00 N ATOM 174 CA LYS A 10 -1.224 1.855 0.686 1.00 0.00 C ATOM 175 C LYS A 10 -1.613 0.785 1.695 1.00 0.00 C ATOM 176 O LYS A 10 -1.913 1.086 2.851 1.00 0.00 O ATOM 177 CB LYS A 10 -2.412 2.184 -0.220 1.00 0.00 C ATOM 178 CG LYS A 10 -2.481 3.648 -0.624 1.00 0.00 C ATOM 179 CD LYS A 10 -3.675 4.348 0.006 1.00 0.00 C ATOM 180 CE LYS A 10 -4.297 5.354 -0.949 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.848 4.697 -2.166 1.00 0.00 N ATOM 0 H LYS A 10 -0.297 1.249 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.938 2.760 1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.354 1.570 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.335 1.913 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.563 4.152 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.545 3.724 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.422 3.608 0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.361 4.856 0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.092 5.896 -0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.547 6.089 -1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.624 5.273 -2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.098 4.606 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.207 3.753 -1.918 1.00 0.00 H new ATOM 195 N LEU A 11 -1.591 -0.471 1.256 1.00 0.00 N ATOM 196 CA LEU A 11 -1.927 -1.584 2.131 1.00 0.00 C ATOM 197 C LEU A 11 -0.939 -1.656 3.287 1.00 0.00 C ATOM 198 O LEU A 11 -1.299 -2.033 4.402 1.00 0.00 O ATOM 199 CB LEU A 11 -1.924 -2.901 1.351 1.00 0.00 C ATOM 200 CG LEU A 11 -2.990 -3.911 1.781 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.494 -4.699 0.582 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.435 -4.849 2.843 1.00 0.00 C ATOM 0 H LEU A 11 -1.345 -0.740 0.303 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.928 -1.422 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.061 -2.679 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.943 -3.365 1.455 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.831 -3.365 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.251 -5.412 0.908 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.929 -4.015 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.663 -5.236 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.206 -5.561 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.578 -5.388 2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.124 -4.270 3.713 1.00 0.00 H new ATOM 214 N PHE A 12 0.307 -1.278 3.017 1.00 0.00 N ATOM 215 CA PHE A 12 1.338 -1.286 4.044 1.00 0.00 C ATOM 216 C PHE A 12 1.002 -0.271 5.128 1.00 0.00 C ATOM 217 O PHE A 12 1.327 -0.467 6.299 1.00 0.00 O ATOM 218 CB PHE A 12 2.706 -0.973 3.435 1.00 0.00 C ATOM 219 CG PHE A 12 3.826 -1.000 4.435 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.369 -2.204 4.854 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.335 0.179 4.956 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.399 -2.231 5.775 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.365 0.157 5.877 1.00 0.00 C ATOM 224 CZ PHE A 12 5.897 -1.049 6.287 1.00 0.00 C ATOM 0 H PHE A 12 0.624 -0.964 2.100 1.00 0.00 H new ATOM 0 HA PHE A 12 1.378 -2.280 4.488 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.917 -1.694 2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.670 0.011 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.983 -3.131 4.457 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.922 1.125 4.639 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.814 -3.176 6.094 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.753 1.083 6.276 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.702 -1.068 7.007 1.00 0.00 H new ATOM 234 N SER A 13 0.336 0.810 4.731 1.00 0.00 N ATOM 235 CA SER A 13 -0.057 1.847 5.674 1.00 0.00 C ATOM 236 C SER A 13 -1.161 1.343 6.595 1.00 0.00 C ATOM 237 O SER A 13 -1.389 1.895 7.671 1.00 0.00 O ATOM 238 CB SER A 13 -0.521 3.102 4.932 1.00 0.00 C ATOM 239 OG SER A 13 0.560 3.989 4.704 1.00 0.00 O ATOM 0 H SER A 13 0.059 0.988 3.766 1.00 0.00 H new ATOM 0 HA SER A 13 0.812 2.103 6.280 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.971 2.820 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.293 3.607 5.512 1.00 0.00 H new ATOM 0 HG SER A 13 0.237 4.782 4.227 1.00 0.00 H new ATOM 245 N LYS A 14 -1.834 0.284 6.166 1.00 0.00 N ATOM 246 CA LYS A 14 -2.908 -0.309 6.952 1.00 0.00 C ATOM 247 C LYS A 14 -2.345 -1.238 8.020 1.00 0.00 C ATOM 248 O LYS A 14 -3.004 -1.528 9.019 1.00 0.00 O ATOM 249 CB LYS A 14 -3.875 -1.074 6.046 1.00 0.00 C ATOM 250 CG LYS A 14 -5.328 -0.968 6.481 1.00 0.00 C ATOM 251 CD LYS A 14 -6.178 -2.058 5.848 1.00 0.00 C ATOM 252 CE LYS A 14 -6.720 -1.626 4.495 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.776 -0.584 4.626 1.00 0.00 N ATOM 0 H LYS A 14 -1.655 -0.183 5.277 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.452 0.496 7.445 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.781 -0.697 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.586 -2.125 6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.390 -1.040 7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.722 0.010 6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.582 -2.963 5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.007 -2.306 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.904 -1.241 3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.128 -2.492 3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.326 -0.534 3.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.408 -0.827 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.332 0.339 4.810 1.00 0.00 H new ATOM 267 N ILE A 15 -1.120 -1.693 7.802 1.00 0.00 N ATOM 268 CA ILE A 15 -0.453 -2.584 8.742 1.00 0.00 C ATOM 269 C ILE A 15 0.238 -1.792 9.847 1.00 0.00 C ATOM 270 O ILE A 15 0.384 -2.273 10.971 1.00 0.00 O ATOM 271 CB ILE A 15 0.589 -3.471 8.034 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.022 -4.120 6.791 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.116 -4.533 8.988 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.005 -4.732 5.863 1.00 0.00 C ATOM 0 H ILE A 15 -0.565 -1.459 6.979 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.223 -3.221 9.178 1.00 0.00 H new ATOM 0 HB ILE A 15 1.424 -2.845 7.720 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.725 -4.893 7.103 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.594 -3.371 6.244 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.851 -5.152 8.473 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.584 -4.051 9.846 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.290 -5.158 9.329 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.501 -5.174 5.003 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.694 -3.959 5.522 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.561 -5.505 6.394 1.00 0.00 H new