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= -0.137 K(o=-0.14,f=-1.3!) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.11 X(o=-1.1,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.485 -0.297 5.765 1.00 0.00 N ATOM 60 CA LEU A 5 8.497 -0.122 6.841 1.00 0.00 C ATOM 61 C LEU A 5 9.854 -0.604 6.332 1.00 0.00 C ATOM 62 O LEU A 5 10.886 -0.060 6.671 1.00 0.00 O ATOM 63 CB LEU A 5 8.090 -0.948 8.060 1.00 0.00 C ATOM 64 CG LEU A 5 8.495 -0.209 9.336 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.104 -1.043 10.557 1.00 0.00 C ATOM 66 CD2 LEU A 5 10.009 0.017 9.337 1.00 0.00 C ATOM 0 HA LEU A 5 8.560 0.930 7.120 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.014 -1.120 8.053 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.569 -1.926 8.026 1.00 0.00 H new ATOM 0 HG LEU A 5 7.983 0.753 9.375 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.393 -0.515 11.466 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.026 -1.203 10.558 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.614 -2.006 10.519 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.298 0.544 10.247 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.520 -0.945 9.297 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.288 0.613 8.468 1.00 0.00 H new ATOM 78 N ALA A 6 9.860 -1.623 5.519 1.00 0.00 N ATOM 79 CA ALA A 6 11.147 -2.142 4.985 1.00 0.00 C ATOM 80 C ALA A 6 11.557 -1.316 3.758 1.00 0.00 C ATOM 81 O ALA A 6 12.701 -0.943 3.606 1.00 0.00 O ATOM 82 CB ALA A 6 10.980 -3.608 4.581 1.00 0.00 C ATOM 0 H ALA A 6 9.027 -2.119 5.201 1.00 0.00 H new ATOM 0 HA ALA A 6 11.918 -2.065 5.752 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.924 -3.987 4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.686 -4.194 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.210 -3.688 3.813 1.00 0.00 H new ATOM 105 N ASN A 8 11.617 1.389 3.350 1.00 0.00 N ATOM 106 CA ASN A 8 12.387 2.514 3.935 1.00 0.00 C ATOM 107 C ASN A 8 13.869 2.371 3.578 1.00 0.00 C ATOM 108 O ASN A 8 14.502 3.310 3.137 1.00 0.00 O ATOM 109 CB ASN A 8 12.235 2.435 5.454 1.00 0.00 C ATOM 110 CG ASN A 8 12.340 3.830 6.067 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.876 4.798 5.496 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.927 3.971 7.223 1.00 0.00 N ATOM 0 HA ASN A 8 12.019 3.465 3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.273 1.990 5.708 1.00 0.00 H new ATOM 0 HB3 ASN A 8 13.006 1.787 5.871 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.998 4.895 7.650 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.316 3.158 7.700 1.00 0.00 H new ATOM 119 N GLN A 9 14.431 1.209 3.773 1.00 0.00 N ATOM 120 CA GLN A 9 15.876 1.021 3.452 1.00 0.00 C ATOM 121 C GLN A 9 16.043 0.731 1.960 1.00 0.00 C ATOM 122 O GLN A 9 17.014 1.128 1.347 1.00 0.00 O ATOM 123 CB GLN A 9 16.442 -0.142 4.272 1.00 0.00 C ATOM 124 CG GLN A 9 15.898 -1.468 3.737 1.00 0.00 C ATOM 125 CD GLN A 9 16.453 -2.621 4.575 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.307 -2.364 5.529 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 16.108 -3.766 4.359 1.00 0.00 N flip ATOM 0 H GLN A 9 13.955 0.384 4.139 1.00 0.00 H new ATOM 0 HA GLN A 9 16.418 1.933 3.701 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.531 -0.138 4.221 1.00 0.00 H new ATOM 0 HB3 GLN A 9 16.171 -0.024 5.321 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.809 -1.468 3.775 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.181 -1.595 2.692 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.441 -3.966 3.614 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.485 -4.527 4.923 1.00 0.00 H new ATOM 153 N PHE A 11 14.726 2.066 -0.297 1.00 0.00 N ATOM 154 CA PHE A 11 14.680 3.373 -0.988 1.00 0.00 C ATOM 155 C PHE A 11 16.006 4.115 -0.812 1.00 0.00 C ATOM 156 O PHE A 11 16.433 4.851 -1.680 1.00 0.00 O ATOM 157 CB PHE A 11 13.551 4.170 -0.366 1.00 0.00 C ATOM 158 CG PHE A 11 13.531 5.570 -0.932 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.416 5.767 -2.313 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.624 6.673 -0.073 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.394 7.066 -2.836 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.602 7.971 -0.596 1.00 0.00 C ATOM 163 CZ PHE A 11 13.488 8.167 -1.977 1.00 0.00 C ATOM 0 HA PHE A 11 14.515 3.236 -2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.598 3.677 -0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.676 4.209 0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.344 4.917 -2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.713 6.522 0.993 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.305 7.218 -3.901 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.673 8.821 0.066 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.473 9.169 -2.380 1.00 0.00 H new ATOM 173 N ALA A 12 16.657 3.935 0.301 1.00 0.00 N ATOM 174 CA ALA A 12 17.949 4.638 0.528 1.00 0.00 C ATOM 175 C ALA A 12 19.066 3.918 -0.232 1.00 0.00 C ATOM 176 O ALA A 12 19.988 4.534 -0.728 1.00 0.00 O ATOM 177 CB ALA A 12 18.269 4.642 2.024 1.00 0.00 C ATOM 0 H ALA A 12 16.351 3.331 1.064 1.00 0.00 H new ATOM 0 HA ALA A 12 17.872 5.664 0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.215 5.156 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.475 5.157 2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.345 3.615 2.382 1.00 0.00 H new ATOM 183 N ARG A 13 18.998 2.619 -0.320 1.00 0.00 N ATOM 184 CA ARG A 13 20.062 1.863 -1.040 1.00 0.00 C ATOM 185 C ARG A 13 19.741 1.787 -2.536 1.00 0.00 C ATOM 186 O ARG A 13 20.619 1.599 -3.355 1.00 0.00 O ATOM 187 CB ARG A 13 20.158 0.447 -0.471 1.00 0.00 C ATOM 188 CG ARG A 13 21.386 -0.250 -1.056 1.00 0.00 C ATOM 189 CD ARG A 13 21.400 -1.717 -0.629 1.00 0.00 C ATOM 190 NE ARG A 13 22.594 -2.388 -1.215 1.00 0.00 N ATOM 191 CZ ARG A 13 22.788 -3.664 -1.025 1.00 0.00 C ATOM 192 NH1 ARG A 13 21.796 -4.428 -0.657 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 23.973 -4.178 -1.206 1.00 0.00 N ATOM 0 H ARG A 13 18.252 2.047 0.075 1.00 0.00 H new ATOM 0 HA ARG A 13 21.012 2.380 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.230 0.484 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.256 -0.116 -0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.373 -0.178 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.294 0.246 -0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.424 -1.791 0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.489 -2.214 -0.963 1.00 0.00 H new ATOM 0 HE ARG A 13 23.261 -1.848 -1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.868 -4.028 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.948 -5.426 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.748 -3.582 -1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.124 -5.176 -1.057 1.00 0.00 H new ATOM 224 N LEU A 15 19.371 3.911 -4.693 1.00 0.00 N ATOM 225 CA LEU A 15 20.308 4.791 -5.447 1.00 0.00 C ATOM 226 C LEU A 15 21.561 3.992 -5.814 1.00 0.00 C ATOM 227 O LEU A 15 22.171 4.210 -6.841 1.00 0.00 O ATOM 228 CB LEU A 15 20.703 5.985 -4.573 1.00 0.00 C ATOM 229 CG LEU A 15 20.417 5.661 -3.104 1.00 0.00 C ATOM 230 CD1 LEU A 15 21.230 6.598 -2.208 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.924 5.857 -2.825 1.00 0.00 C ATOM 0 HA LEU A 15 19.823 5.152 -6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.761 6.213 -4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.145 6.871 -4.876 1.00 0.00 H new ATOM 0 HG LEU A 15 20.696 4.628 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.027 6.368 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.293 6.463 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.950 7.631 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.716 5.627 -1.780 1.00 0.00 H new ATOM 0 HD22 LEU A 15 18.648 6.891 -3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.344 5.192 -3.465 1.00 0.00 H new ATOM 243 N ALA A 16 21.946 3.067 -4.979 1.00 0.00 N ATOM 244 CA ALA A 16 23.157 2.248 -5.272 1.00 0.00 C ATOM 245 C ALA A 16 23.132 1.798 -6.734 1.00 0.00 C ATOM 246 O ALA A 16 24.161 1.619 -7.355 1.00 0.00 O ATOM 247 CB ALA A 16 23.169 1.018 -4.361 1.00 0.00 C ATOM 0 H ALA A 16 21.473 2.842 -4.104 1.00 0.00 H new ATOM 0 HA ALA A 16 24.051 2.845 -5.093 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.053 0.417 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.188 1.337 -3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.274 0.423 -4.542 1.00 0.00 H new ATOM 253 N ASN A 17 21.966 1.612 -7.290 1.00 0.00 N ATOM 254 CA ASN A 17 21.880 1.171 -8.710 1.00 0.00 C ATOM 255 C ASN A 17 20.601 1.725 -9.342 1.00 0.00 C ATOM 256 O ASN A 17 20.590 2.111 -10.492 1.00 0.00 O ATOM 257 CB ASN A 17 21.860 -0.357 -8.768 1.00 0.00 C ATOM 258 CG ASN A 17 23.203 -0.903 -8.278 1.00 0.00 C ATOM 259 OD1 ASN A 17 24.233 -0.628 -8.860 1.00 0.00 O ATOM 260 ND2 ASN A 17 23.236 -1.672 -7.223 1.00 0.00 N ATOM 0 H ASN A 17 21.070 1.746 -6.822 1.00 0.00 H new ATOM 0 HA ASN A 17 22.745 1.544 -9.259 1.00 0.00 H new ATOM 0 HB2 ASN A 17 21.050 -0.745 -8.150 1.00 0.00 H new ATOM 0 HB3 ASN A 17 21.670 -0.691 -9.788 1.00 0.00 H new ATOM 0 HD21 ASN A 17 24.126 -2.041 -6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 17 22.372 -1.904 -6.733 1.00 0.00 H new