USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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+ 157:sc= -1.59! (180deg=-2.24!) USER MOD Single : A 8 ASN : amide:sc=-0.00913 X(o=-0.0091,f=0) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.304 -4.707 1.238 1.00 0.00 N ATOM 69 CA PHE A 5 -2.486 -3.601 0.257 1.00 0.00 C ATOM 70 C PHE A 5 -3.614 -2.680 0.725 1.00 0.00 C ATOM 71 O PHE A 5 -3.498 -1.471 0.691 1.00 0.00 O ATOM 72 CB PHE A 5 -2.843 -4.190 -1.112 1.00 0.00 C ATOM 73 CG PHE A 5 -1.589 -4.680 -1.795 1.00 0.00 C ATOM 74 CD1 PHE A 5 -0.941 -5.831 -1.328 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.072 -3.986 -2.897 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.221 -6.286 -1.962 1.00 0.00 C ATOM 77 CE2 PHE A 5 0.090 -4.441 -3.530 1.00 0.00 C ATOM 78 CZ PHE A 5 0.736 -5.591 -3.062 1.00 0.00 C ATOM 0 HA PHE A 5 -1.561 -3.029 0.179 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.549 -5.012 -0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.333 -3.435 -1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.338 -6.367 -0.479 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.571 -3.099 -3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.720 -7.174 -1.602 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.488 -3.905 -4.379 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.633 -5.942 -3.550 1.00 0.00 H new ATOM 88 N LYS A 6 -4.706 -3.243 1.160 1.00 0.00 N ATOM 89 CA LYS A 6 -5.845 -2.404 1.627 1.00 0.00 C ATOM 90 C LYS A 6 -5.414 -1.584 2.845 1.00 0.00 C ATOM 91 O LYS A 6 -5.713 -0.411 2.952 1.00 0.00 O ATOM 92 CB LYS A 6 -7.019 -3.306 2.009 1.00 0.00 C ATOM 93 CG LYS A 6 -8.220 -2.443 2.403 1.00 0.00 C ATOM 94 CD LYS A 6 -9.479 -3.310 2.458 1.00 0.00 C ATOM 95 CE LYS A 6 -9.248 -4.488 3.408 1.00 0.00 C ATOM 96 NZ LYS A 6 -8.501 -4.018 4.609 1.00 0.00 N ATOM 0 H LYS A 6 -4.860 -4.250 1.213 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.149 -1.729 0.827 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.282 -3.953 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.737 -3.956 2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.044 -1.978 3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.353 -1.636 1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.328 -2.716 2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.725 -3.676 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.203 -4.921 3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.687 -5.273 2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.674 -4.669 5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.483 -3.993 4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.824 -3.064 4.867 1.00 0.00 H new ATOM 110 N ARG A 7 -4.714 -2.189 3.766 1.00 0.00 N ATOM 111 CA ARG A 7 -4.270 -1.440 4.974 1.00 0.00 C ATOM 112 C ARG A 7 -3.624 -0.123 4.546 1.00 0.00 C ATOM 113 O ARG A 7 -3.822 0.908 5.156 1.00 0.00 O ATOM 114 CB ARG A 7 -3.256 -2.278 5.755 1.00 0.00 C ATOM 115 CG ARG A 7 -3.906 -3.592 6.190 1.00 0.00 C ATOM 116 CD ARG A 7 -2.987 -4.315 7.177 1.00 0.00 C ATOM 117 NE ARG A 7 -3.534 -5.670 7.465 1.00 0.00 N ATOM 118 CZ ARG A 7 -2.781 -6.570 8.035 1.00 0.00 C ATOM 119 NH1 ARG A 7 -1.548 -6.284 8.353 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.261 -7.757 8.289 1.00 0.00 N ATOM 0 H ARG A 7 -4.431 -3.168 3.733 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.131 -1.233 5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.382 -2.480 5.136 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.908 -1.726 6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.873 -3.396 6.654 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.092 -4.223 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.983 -4.398 6.761 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.904 -3.741 8.100 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.498 -5.894 7.217 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.173 -5.356 8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.960 -6.988 8.799 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.225 -7.981 8.042 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.672 -8.461 8.735 1.00 0.00 H new ATOM 134 N ASN A 8 -2.855 -0.155 3.497 1.00 0.00 N ATOM 135 CA ASN A 8 -2.193 1.081 3.017 1.00 0.00 C ATOM 136 C ASN A 8 -3.241 2.027 2.434 1.00 0.00 C ATOM 137 O ASN A 8 -3.373 3.161 2.848 1.00 0.00 O ATOM 138 CB ASN A 8 -1.177 0.709 1.938 1.00 0.00 C ATOM 139 CG ASN A 8 -0.077 -0.162 2.551 1.00 0.00 C ATOM 140 OD1 ASN A 8 0.917 0.344 3.032 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.215 -1.459 2.553 1.00 0.00 N ATOM 0 H ASN A 8 -2.657 -0.992 2.949 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.686 1.577 3.845 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.671 0.173 1.128 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.743 1.611 1.506 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.512 -2.049 2.959 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.050 -1.884 2.149 1.00 0.00 H new ATOM 148 N ARG A 9 -3.989 1.561 1.477 1.00 0.00 N ATOM 149 CA ARG A 9 -5.037 2.415 0.857 1.00 0.00 C ATOM 150 C ARG A 9 -5.974 2.943 1.946 1.00 0.00 C ATOM 151 O ARG A 9 -6.844 3.751 1.697 1.00 0.00 O ATOM 152 CB ARG A 9 -5.833 1.577 -0.141 1.00 0.00 C ATOM 153 CG ARG A 9 -6.617 2.493 -1.093 1.00 0.00 C ATOM 154 CD ARG A 9 -5.747 2.847 -2.303 1.00 0.00 C ATOM 155 NE ARG A 9 -5.772 1.721 -3.278 1.00 0.00 N ATOM 156 CZ ARG A 9 -5.357 1.908 -4.502 1.00 0.00 C ATOM 157 NH1 ARG A 9 -4.921 3.081 -4.871 1.00 0.00 N ATOM 158 NH2 ARG A 9 -5.379 0.921 -5.355 1.00 0.00 N ATOM 0 H ARG A 9 -3.919 0.618 1.094 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.573 3.257 0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.158 0.939 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.520 0.919 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.529 1.996 -1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.919 3.402 -0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.114 3.759 -2.774 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.723 3.043 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.113 0.804 -2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.904 3.852 -4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.597 3.227 -5.827 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.720 0.004 -5.066 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.055 1.066 -6.311 1.00 0.00 H new ATOM 172 N ALA A 10 -5.806 2.477 3.151 1.00 0.00 N ATOM 173 CA ALA A 10 -6.688 2.933 4.258 1.00 0.00 C ATOM 174 C ALA A 10 -6.536 4.441 4.473 1.00 0.00 C ATOM 175 O ALA A 10 -7.495 5.133 4.754 1.00 0.00 O ATOM 176 CB ALA A 10 -6.311 2.196 5.546 1.00 0.00 C ATOM 0 H ALA A 10 -5.093 1.798 3.417 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.724 2.716 3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.957 2.529 6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.435 1.123 5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.272 2.410 5.797 1.00 0.00 H new ATOM 182 N ALA A 11 -5.344 4.958 4.344 1.00 0.00 N ATOM 183 CA ALA A 11 -5.137 6.423 4.544 1.00 0.00 C ATOM 184 C ALA A 11 -4.953 7.092 3.184 1.00 0.00 C ATOM 185 O ALA A 11 -4.757 8.287 3.100 1.00 0.00 O ATOM 186 CB ALA A 11 -3.888 6.646 5.403 1.00 0.00 C ATOM 0 H ALA A 11 -4.504 4.430 4.109 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.002 6.854 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.734 7.715 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.020 6.161 6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.020 6.221 4.900 1.00 0.00 H new ATOM 192 N LEU A 12 -5.001 6.306 2.135 1.00 0.00 N ATOM 193 CA LEU A 12 -4.824 6.806 0.726 1.00 0.00 C ATOM 194 C LEU A 12 -3.550 6.183 0.165 1.00 0.00 C ATOM 195 O LEU A 12 -2.945 6.683 -0.756 1.00 0.00 O ATOM 196 CB LEU A 12 -4.793 8.358 0.649 1.00 0.00 C ATOM 197 CG LEU A 12 -3.364 8.978 0.742 1.00 0.00 C ATOM 198 CD1 LEU A 12 -2.387 8.135 1.593 1.00 0.00 C ATOM 199 CD2 LEU A 12 -2.779 9.179 -0.672 1.00 0.00 C ATOM 0 H LEU A 12 -5.161 5.301 2.197 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.681 6.506 0.123 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.252 8.673 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.405 8.762 1.455 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.477 9.939 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.412 8.622 1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.773 8.046 2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.286 7.142 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.782 9.612 -0.595 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.718 8.217 -1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.423 9.850 -1.240 1.00 0.00 H new ATOM 211 N GLU A 13 -3.148 5.079 0.742 1.00 0.00 N ATOM 212 CA GLU A 13 -1.914 4.383 0.297 1.00 0.00 C ATOM 213 C GLU A 13 -0.705 5.077 0.916 1.00 0.00 C ATOM 214 O GLU A 13 0.338 5.201 0.305 1.00 0.00 O ATOM 215 CB GLU A 13 -1.816 4.414 -1.220 1.00 0.00 C ATOM 216 CG GLU A 13 -0.863 3.317 -1.701 1.00 0.00 C ATOM 217 CD GLU A 13 -0.805 3.326 -3.230 1.00 0.00 C ATOM 218 OE1 GLU A 13 -1.750 2.854 -3.842 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.183 3.802 -3.763 1.00 0.00 O ATOM 0 H GLU A 13 -3.635 4.627 1.516 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.943 3.342 0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.803 4.270 -1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.459 5.389 -1.551 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.133 3.478 -1.288 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.202 2.344 -1.345 1.00 0.00 H new