USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.0465 X(o=-0.046,f=-0.37) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.51! C(o=-1.5!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.214 -0.450 5.214 1.00 0.00 N ATOM 60 CA LEU A 5 7.972 -0.043 6.428 1.00 0.00 C ATOM 61 C LEU A 5 9.457 -0.373 6.249 1.00 0.00 C ATOM 62 O LEU A 5 10.320 0.388 6.636 1.00 0.00 O ATOM 63 CB LEU A 5 7.428 -0.800 7.639 1.00 0.00 C ATOM 64 CG LEU A 5 7.557 0.074 8.886 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.885 -0.623 10.071 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.036 0.298 9.202 1.00 0.00 C ATOM 0 HA LEU A 5 7.858 1.030 6.581 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.384 -1.067 7.475 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.978 -1.731 7.776 1.00 0.00 H new ATOM 0 HG LEU A 5 7.073 1.034 8.706 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.977 0.001 10.960 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.830 -0.783 9.848 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.368 -1.584 10.250 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.128 0.921 10.091 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.519 -0.662 9.381 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.517 0.795 8.359 1.00 0.00 H new ATOM 78 N ALA A 6 9.763 -1.503 5.672 1.00 0.00 N ATOM 79 CA ALA A 6 11.193 -1.875 5.481 1.00 0.00 C ATOM 80 C ALA A 6 11.747 -1.174 4.235 1.00 0.00 C ATOM 81 O ALA A 6 12.818 -0.601 4.265 1.00 0.00 O ATOM 82 CB ALA A 6 11.312 -3.391 5.312 1.00 0.00 C ATOM 0 H ALA A 6 9.086 -2.183 5.325 1.00 0.00 H new ATOM 0 HA ALA A 6 11.765 -1.563 6.355 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.359 -3.660 5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.925 -3.888 6.202 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.737 -3.706 4.441 1.00 0.00 H new ATOM 105 N ASN A 8 11.461 1.388 3.369 1.00 0.00 N ATOM 106 CA ASN A 8 11.865 2.715 3.896 1.00 0.00 C ATOM 107 C ASN A 8 13.390 2.826 3.897 1.00 0.00 C ATOM 108 O ASN A 8 13.954 3.783 3.405 1.00 0.00 O ATOM 109 CB ASN A 8 11.367 2.810 5.338 1.00 0.00 C ATOM 110 CG ASN A 8 11.115 4.267 5.714 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.481 5.001 4.982 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.589 4.715 6.843 1.00 0.00 N ATOM 0 HA ASN A 8 11.447 3.510 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.449 2.233 5.452 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.103 2.375 6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.428 5.685 7.115 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.121 4.096 7.455 1.00 0.00 H new ATOM 119 N GLN A 9 14.062 1.856 4.454 1.00 0.00 N ATOM 120 CA GLN A 9 15.551 1.909 4.494 1.00 0.00 C ATOM 121 C GLN A 9 16.115 1.566 3.116 1.00 0.00 C ATOM 122 O GLN A 9 17.082 2.150 2.667 1.00 0.00 O ATOM 123 CB GLN A 9 16.071 0.902 5.521 1.00 0.00 C ATOM 124 CG GLN A 9 15.993 -0.511 4.940 1.00 0.00 C ATOM 125 CD GLN A 9 16.353 -1.530 6.023 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.603 -1.117 7.236 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 16.405 -2.715 5.763 1.00 0.00 N flip ATOM 0 H GLN A 9 13.645 1.030 4.883 1.00 0.00 H new ATOM 0 HA GLN A 9 15.868 2.913 4.775 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.101 1.139 5.789 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.481 0.963 6.436 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.989 -0.705 4.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.675 -0.606 4.095 1.00 0.00 H new ATOM 0 HE21 GLN A 9 16.210 -3.038 4.815 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.644 -3.387 6.492 1.00 0.00 H new ATOM 153 N PHE A 11 15.329 2.448 0.457 1.00 0.00 N ATOM 154 CA PHE A 11 15.390 3.701 -0.333 1.00 0.00 C ATOM 155 C PHE A 11 16.846 4.153 -0.480 1.00 0.00 C ATOM 156 O PHE A 11 17.260 4.621 -1.522 1.00 0.00 O ATOM 157 CB PHE A 11 14.606 4.764 0.418 1.00 0.00 C ATOM 158 CG PHE A 11 14.297 5.922 -0.502 1.00 0.00 C ATOM 159 CD1 PHE A 11 15.332 6.743 -0.967 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.976 6.173 -0.891 1.00 0.00 C ATOM 161 CE1 PHE A 11 15.045 7.815 -1.821 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.688 7.245 -1.743 1.00 0.00 C ATOM 163 CZ PHE A 11 13.722 8.066 -2.208 1.00 0.00 C ATOM 0 HA PHE A 11 14.970 3.542 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.680 4.339 0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.180 5.113 1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 11 16.351 6.549 -0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.178 5.539 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.843 8.448 -2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.668 7.439 -2.042 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.500 8.893 -2.866 1.00 0.00 H new ATOM 173 N ALA A 12 17.623 4.026 0.561 1.00 0.00 N ATOM 174 CA ALA A 12 19.048 4.457 0.489 1.00 0.00 C ATOM 175 C ALA A 12 19.832 3.523 -0.438 1.00 0.00 C ATOM 176 O ALA A 12 20.832 3.904 -1.012 1.00 0.00 O ATOM 177 CB ALA A 12 19.663 4.415 1.889 1.00 0.00 C ATOM 0 H ALA A 12 17.332 3.642 1.460 1.00 0.00 H new ATOM 0 HA ALA A 12 19.094 5.473 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.705 4.730 1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.113 5.086 2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.610 3.399 2.279 1.00 0.00 H new ATOM 183 N ARG A 13 19.395 2.303 -0.584 1.00 0.00 N ATOM 184 CA ARG A 13 20.130 1.356 -1.470 1.00 0.00 C ATOM 185 C ARG A 13 19.652 1.518 -2.914 1.00 0.00 C ATOM 186 O ARG A 13 20.401 1.314 -3.848 1.00 0.00 O ATOM 187 CB ARG A 13 19.873 -0.080 -1.009 1.00 0.00 C ATOM 188 CG ARG A 13 20.761 -1.035 -1.810 1.00 0.00 C ATOM 189 CD ARG A 13 20.243 -2.466 -1.657 1.00 0.00 C ATOM 190 NE ARG A 13 20.229 -2.836 -0.215 1.00 0.00 N ATOM 191 CZ ARG A 13 19.736 -3.985 0.159 1.00 0.00 C ATOM 192 NH1 ARG A 13 19.442 -4.889 -0.735 1.00 0.00 N ATOM 193 NH2 ARG A 13 19.539 -4.228 1.426 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.565 1.922 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 13 21.197 1.572 -1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.084 -0.176 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.823 -0.337 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.764 -0.749 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.791 -0.971 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.239 -2.548 -2.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.877 -3.155 -2.214 1.00 0.00 H new ATOM 0 HE ARG A 13 20.605 -2.191 0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.598 -4.697 -1.725 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.057 -5.787 -0.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.770 -3.520 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.154 -5.126 1.719 1.00 0.00 H new ATOM 224 N LEU A 15 19.408 3.954 -4.684 1.00 0.00 N ATOM 225 CA LEU A 15 20.387 4.812 -5.404 1.00 0.00 C ATOM 226 C LEU A 15 21.445 3.918 -6.047 1.00 0.00 C ATOM 227 O LEU A 15 21.957 4.206 -7.111 1.00 0.00 O ATOM 228 CB LEU A 15 21.054 5.765 -4.408 1.00 0.00 C ATOM 229 CG LEU A 15 21.896 4.961 -3.409 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.269 4.642 -4.013 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.080 5.782 -2.132 1.00 0.00 C ATOM 0 HA LEU A 15 19.880 5.394 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.684 6.478 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.296 6.342 -3.878 1.00 0.00 H new ATOM 0 HG LEU A 15 21.385 4.026 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.858 4.071 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.139 4.057 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.787 5.571 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.678 5.215 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.588 6.716 -2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.105 6.000 -1.696 1.00 0.00 H new ATOM 243 N ALA A 16 21.771 2.830 -5.405 1.00 0.00 N ATOM 244 CA ALA A 16 22.793 1.907 -5.970 1.00 0.00 C ATOM 245 C ALA A 16 22.477 1.648 -7.442 1.00 0.00 C ATOM 246 O ALA A 16 23.355 1.611 -8.280 1.00 0.00 O ATOM 247 CB ALA A 16 22.761 0.586 -5.199 1.00 0.00 C ATOM 0 H ALA A 16 21.372 2.541 -4.512 1.00 0.00 H new ATOM 0 HA ALA A 16 23.783 2.354 -5.883 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.508 -0.093 -5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.979 0.773 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.773 0.136 -5.290 1.00 0.00 H new ATOM 253 N ASN A 17 21.226 1.469 -7.762 1.00 0.00 N ATOM 254 CA ASN A 17 20.848 1.213 -9.180 1.00 0.00 C ATOM 255 C ASN A 17 21.353 2.360 -10.056 1.00 0.00 C ATOM 256 O ASN A 17 22.355 2.236 -10.731 1.00 0.00 O ATOM 257 CB ASN A 17 19.325 1.119 -9.292 1.00 0.00 C ATOM 258 CG ASN A 17 18.932 0.969 -10.763 1.00 0.00 C ATOM 259 OD1 ASN A 17 19.251 1.810 -11.578 1.00 0.00 O ATOM 260 ND2 ASN A 17 18.247 -0.076 -11.139 1.00 0.00 N ATOM 0 H ASN A 17 20.448 1.489 -7.102 1.00 0.00 H new ATOM 0 HA ASN A 17 21.296 0.277 -9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.959 0.268 -8.718 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.862 2.011 -8.870 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.980 -0.186 -12.117 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.979 -0.783 -10.455 1.00 0.00 H new