USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.333 X(o=0.33,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -1.222 -18.193 -0.606 1.00 0.00 N ATOM 64 CA ALA A 5 -2.102 -17.075 -0.151 1.00 0.00 C ATOM 65 C ALA A 5 -2.443 -16.146 -1.305 1.00 0.00 C ATOM 66 O ALA A 5 -3.577 -15.790 -1.503 1.00 0.00 O ATOM 67 CB ALA A 5 -1.284 -16.300 0.874 1.00 0.00 C ATOM 0 HA ALA A 5 -3.038 -17.460 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.871 -15.463 1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.019 -16.958 1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.375 -15.924 0.405 1.00 0.00 H new ATOM 73 N THR A 6 -1.463 -15.730 -2.048 1.00 0.00 N ATOM 74 CA THR A 6 -1.726 -14.784 -3.168 1.00 0.00 C ATOM 75 C THR A 6 -2.852 -15.298 -4.064 1.00 0.00 C ATOM 76 O THR A 6 -3.760 -14.563 -4.397 1.00 0.00 O ATOM 77 CB THR A 6 -0.400 -14.722 -3.920 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.107 -16.005 -4.457 1.00 0.00 O ATOM 79 CG2 THR A 6 0.705 -14.308 -2.946 1.00 0.00 C ATOM 0 H THR A 6 -0.487 -16.003 -1.931 1.00 0.00 H new ATOM 0 HA THR A 6 -2.052 -13.803 -2.823 1.00 0.00 H new ATOM 0 HB THR A 6 -0.464 -13.996 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.743 -15.970 -4.943 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.657 -14.261 -3.475 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.473 -13.328 -2.528 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.773 -15.039 -2.141 1.00 0.00 H new ATOM 87 N CYS A 7 -2.837 -16.544 -4.443 1.00 0.00 N ATOM 88 CA CYS A 7 -3.957 -17.041 -5.286 1.00 0.00 C ATOM 89 C CYS A 7 -5.266 -16.632 -4.612 1.00 0.00 C ATOM 90 O CYS A 7 -6.162 -16.091 -5.229 1.00 0.00 O ATOM 91 CB CYS A 7 -3.810 -18.562 -5.313 1.00 0.00 C ATOM 92 SG CYS A 7 -4.892 -19.241 -6.597 1.00 0.00 S ATOM 0 H CYS A 7 -2.115 -17.227 -4.212 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.949 -16.639 -6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.774 -18.836 -5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.070 -18.982 -4.341 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.771 -20.535 -6.627 1.00 0.00 H new ATOM 97 N ALA A 8 -5.355 -16.867 -3.332 1.00 0.00 N ATOM 98 CA ALA A 8 -6.572 -16.479 -2.562 1.00 0.00 C ATOM 99 C ALA A 8 -6.569 -14.978 -2.323 1.00 0.00 C ATOM 100 O ALA A 8 -7.500 -14.266 -2.628 1.00 0.00 O ATOM 101 CB ALA A 8 -6.376 -17.162 -1.219 1.00 0.00 C ATOM 0 H ALA A 8 -4.626 -17.318 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.495 -16.750 -3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.223 -16.939 -0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.305 -18.240 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.459 -16.798 -0.756 1.00 0.00 H new ATOM 107 N THR A 9 -5.494 -14.528 -1.763 1.00 0.00 N ATOM 108 CA THR A 9 -5.304 -13.101 -1.443 1.00 0.00 C ATOM 109 C THR A 9 -5.468 -12.250 -2.704 1.00 0.00 C ATOM 110 O THR A 9 -5.652 -11.052 -2.654 1.00 0.00 O ATOM 111 CB THR A 9 -3.879 -13.058 -0.902 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.883 -13.483 0.457 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.299 -11.643 -0.990 1.00 0.00 C ATOM 0 H THR A 9 -4.705 -15.120 -1.503 1.00 0.00 H new ATOM 0 HA THR A 9 -6.028 -12.704 -0.732 1.00 0.00 H new ATOM 0 HB THR A 9 -3.258 -13.721 -1.504 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.969 -13.459 0.810 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.282 -11.642 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.287 -11.319 -2.031 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.915 -10.960 -0.405 1.00 0.00 H new ATOM 121 N GLN A 10 -5.392 -12.855 -3.843 1.00 0.00 N ATOM 122 CA GLN A 10 -5.532 -12.060 -5.082 1.00 0.00 C ATOM 123 C GLN A 10 -6.795 -11.206 -4.975 1.00 0.00 C ATOM 124 O GLN A 10 -6.856 -10.103 -5.482 1.00 0.00 O ATOM 125 CB GLN A 10 -5.659 -13.080 -6.211 1.00 0.00 C ATOM 126 CG GLN A 10 -4.956 -12.548 -7.462 1.00 0.00 C ATOM 127 CD GLN A 10 -3.691 -13.366 -7.726 1.00 0.00 C ATOM 128 OE1 GLN A 10 -3.766 -14.497 -8.162 1.00 0.00 O ATOM 129 NE2 GLN A 10 -2.523 -12.840 -7.479 1.00 0.00 N ATOM 0 H GLN A 10 -5.241 -13.855 -3.972 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.689 -11.391 -5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.217 -14.029 -5.909 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.710 -13.272 -6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.625 -12.607 -8.320 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.700 -11.497 -7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.459 -11.890 -7.113 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.674 -13.379 -7.652 1.00 0.00 H new ATOM 138 N ARG A 11 -7.799 -11.701 -4.303 1.00 0.00 N ATOM 139 CA ARG A 11 -9.048 -10.903 -4.151 1.00 0.00 C ATOM 140 C ARG A 11 -8.918 -9.917 -2.979 1.00 0.00 C ATOM 141 O ARG A 11 -9.265 -8.762 -3.102 1.00 0.00 O ATOM 142 CB ARG A 11 -10.179 -11.915 -3.903 1.00 0.00 C ATOM 143 CG ARG A 11 -9.819 -12.877 -2.766 1.00 0.00 C ATOM 144 CD ARG A 11 -10.767 -12.649 -1.587 1.00 0.00 C ATOM 145 NE ARG A 11 -11.309 -13.997 -1.256 1.00 0.00 N ATOM 146 CZ ARG A 11 -10.529 -14.910 -0.740 1.00 0.00 C ATOM 147 NH1 ARG A 11 -9.266 -14.655 -0.530 1.00 0.00 N ATOM 148 NH2 ARG A 11 -11.015 -16.083 -0.435 1.00 0.00 N ATOM 0 H ARG A 11 -7.808 -12.618 -3.855 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.251 -10.306 -5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.099 -11.384 -3.657 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.372 -12.480 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.892 -13.908 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.787 -12.718 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.241 -12.216 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.566 -11.957 -1.852 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.291 -14.208 -1.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.884 -13.740 -0.769 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.661 -15.371 -0.127 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.001 -16.285 -0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.408 -16.797 -0.032 1.00 0.00 H new ATOM 162 N LEU A 12 -8.419 -10.350 -1.848 1.00 0.00 N ATOM 163 CA LEU A 12 -8.274 -9.415 -0.695 1.00 0.00 C ATOM 164 C LEU A 12 -7.107 -8.501 -0.901 1.00 0.00 C ATOM 165 O LEU A 12 -7.056 -7.426 -0.345 1.00 0.00 O ATOM 166 CB LEU A 12 -8.157 -10.304 0.564 1.00 0.00 C ATOM 167 CG LEU A 12 -6.724 -10.372 1.139 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.748 -10.765 0.064 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.280 -9.041 1.694 1.00 0.00 C ATOM 0 H LEU A 12 -8.108 -11.306 -1.676 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.129 -8.748 -0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.830 -9.923 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.490 -11.313 0.319 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.742 -11.112 1.939 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.743 -10.809 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.019 -11.743 -0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.774 -10.028 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.268 -9.131 2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.296 -8.293 0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.955 -8.737 2.494 1.00 0.00 H new ATOM 181 N ALA A 13 -6.178 -8.878 -1.707 1.00 0.00 N ATOM 182 CA ALA A 13 -5.045 -7.971 -1.939 1.00 0.00 C ATOM 183 C ALA A 13 -5.601 -6.579 -2.090 1.00 0.00 C ATOM 184 O ALA A 13 -5.106 -5.619 -1.549 1.00 0.00 O ATOM 185 CB ALA A 13 -4.467 -8.437 -3.254 1.00 0.00 C ATOM 0 H ALA A 13 -6.152 -9.764 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.302 -7.969 -1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.610 -7.817 -3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.149 -9.476 -3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.224 -8.355 -4.034 1.00 0.00 H new ATOM 191 N ASN A 14 -6.691 -6.533 -2.779 1.00 0.00 N ATOM 192 CA ASN A 14 -7.432 -5.283 -3.004 1.00 0.00 C ATOM 193 C ASN A 14 -7.825 -4.661 -1.669 1.00 0.00 C ATOM 194 O ASN A 14 -7.636 -3.489 -1.415 1.00 0.00 O ATOM 195 CB ASN A 14 -8.681 -5.787 -3.710 1.00 0.00 C ATOM 196 CG ASN A 14 -8.379 -6.067 -5.178 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.143 -5.161 -5.951 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.379 -7.305 -5.592 1.00 0.00 N ATOM 0 H ASN A 14 -7.116 -7.351 -3.215 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.871 -4.528 -3.555 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.040 -6.695 -3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.477 -5.047 -3.630 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.180 -7.516 -6.570 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.578 -8.062 -4.938 1.00 0.00 H new ATOM 205 N PHE A 15 -8.377 -5.474 -0.825 1.00 0.00 N ATOM 206 CA PHE A 15 -8.821 -5.029 0.519 1.00 0.00 C ATOM 207 C PHE A 15 -7.658 -4.349 1.230 1.00 0.00 C ATOM 208 O PHE A 15 -7.822 -3.423 2.000 1.00 0.00 O ATOM 209 CB PHE A 15 -9.250 -6.366 1.165 1.00 0.00 C ATOM 210 CG PHE A 15 -8.763 -6.572 2.581 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.686 -5.528 3.496 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.434 -7.864 2.976 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.266 -5.786 4.807 1.00 0.00 C ATOM 214 CE2 PHE A 15 -8.022 -8.133 4.274 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.935 -7.091 5.199 1.00 0.00 C ATOM 0 H PHE A 15 -8.545 -6.462 -1.016 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.625 -4.293 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.338 -6.424 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.884 -7.186 0.547 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.949 -4.524 3.198 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.500 -8.671 2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.197 -4.977 5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.770 -9.142 4.566 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.614 -7.289 6.211 1.00 0.00 H new ATOM 225 N LEU A 16 -6.486 -4.817 0.977 1.00 0.00 N ATOM 226 CA LEU A 16 -5.285 -4.252 1.633 1.00 0.00 C ATOM 227 C LEU A 16 -4.598 -3.184 0.783 1.00 0.00 C ATOM 228 O LEU A 16 -4.268 -2.118 1.263 1.00 0.00 O ATOM 229 CB LEU A 16 -4.414 -5.482 1.755 1.00 0.00 C ATOM 230 CG LEU A 16 -5.095 -6.458 2.694 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.163 -7.632 2.993 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.466 -5.749 3.997 1.00 0.00 C ATOM 0 H LEU A 16 -6.299 -5.583 0.330 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.504 -3.745 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.263 -5.939 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.429 -5.213 2.136 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.001 -6.835 2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.660 -8.328 3.668 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.913 -8.144 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.250 -7.262 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.955 -6.455 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.563 -5.363 4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.144 -4.923 3.782 1.00 0.00 H new ATOM 244 N VAL A 17 -4.371 -3.455 -0.465 1.00 0.00 N ATOM 245 CA VAL A 17 -3.696 -2.448 -1.323 1.00 0.00 C ATOM 246 C VAL A 17 -4.634 -1.267 -1.525 1.00 0.00 C ATOM 247 O VAL A 17 -4.219 -0.126 -1.567 1.00 0.00 O ATOM 248 CB VAL A 17 -3.385 -3.183 -2.623 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.348 -4.268 -2.326 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.653 -3.841 -3.166 1.00 0.00 C ATOM 0 H VAL A 17 -4.622 -4.328 -0.930 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.780 -2.043 -0.893 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.004 -2.479 -3.363 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.111 -4.806 -3.244 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.442 -3.807 -1.932 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.751 -4.965 -1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.423 -4.364 -4.094 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.036 -4.552 -2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.406 -3.077 -3.357 1.00 0.00 H new ATOM 260 N ARG A 18 -5.903 -1.533 -1.603 1.00 0.00 N ATOM 261 CA ARG A 18 -6.879 -0.433 -1.745 1.00 0.00 C ATOM 262 C ARG A 18 -7.051 0.220 -0.376 1.00 0.00 C ATOM 263 O ARG A 18 -7.480 1.350 -0.255 1.00 0.00 O ATOM 264 CB ARG A 18 -8.169 -1.113 -2.191 1.00 0.00 C ATOM 265 CG ARG A 18 -9.129 -0.063 -2.755 1.00 0.00 C ATOM 266 CD ARG A 18 -10.573 -0.459 -2.437 1.00 0.00 C ATOM 267 NE ARG A 18 -11.321 -0.214 -3.702 1.00 0.00 N ATOM 268 CZ ARG A 18 -11.661 1.001 -4.041 1.00 0.00 C ATOM 269 NH1 ARG A 18 -11.349 2.011 -3.271 1.00 0.00 N ATOM 270 NH2 ARG A 18 -12.313 1.207 -5.153 1.00 0.00 N ATOM 0 H ARG A 18 -6.305 -2.470 -1.574 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.578 0.338 -2.454 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.953 -1.867 -2.947 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.631 -1.629 -1.349 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.907 0.914 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.995 0.024 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.639 -1.504 -2.134 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.975 0.137 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.569 -0.998 -4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.838 1.852 -2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.616 2.958 -3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.556 0.420 -5.755 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.580 2.155 -5.420 1.00 0.00 H new