USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0861 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.928 8.247 3.688 1.00 0.00 N ATOM 2 CA GLU A 1 2.400 6.869 3.985 1.00 0.00 C ATOM 3 C GLU A 1 3.203 6.299 2.821 1.00 0.00 C ATOM 4 O GLU A 1 2.643 5.708 1.898 1.00 0.00 O ATOM 5 CB GLU A 1 1.182 5.988 4.269 1.00 0.00 C ATOM 6 CG GLU A 1 1.541 4.571 4.686 1.00 0.00 C ATOM 7 CD GLU A 1 0.675 3.526 4.008 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.451 3.869 3.590 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.124 2.366 3.895 1.00 0.00 O ATOM 0 H1 GLU A 1 1.385 8.610 4.497 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.747 8.865 3.516 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.322 8.232 2.843 1.00 0.00 H new ATOM 0 HA GLU A 1 3.057 6.894 4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.586 6.450 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.557 5.948 3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.587 4.380 4.448 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.438 4.477 5.767 1.00 0.00 H new ATOM 18 N LEU A 2 4.519 6.479 2.871 1.00 0.00 N ATOM 19 CA LEU A 2 5.400 5.982 1.821 1.00 0.00 C ATOM 20 C LEU A 2 6.259 4.829 2.332 1.00 0.00 C ATOM 21 O LEU A 2 7.434 4.715 1.983 1.00 0.00 O ATOM 22 CB LEU A 2 6.294 7.109 1.300 1.00 0.00 C ATOM 23 CG LEU A 2 7.134 7.816 2.368 1.00 0.00 C ATOM 24 CD1 LEU A 2 8.604 7.453 2.221 1.00 0.00 C ATOM 25 CD2 LEU A 2 6.946 9.324 2.286 1.00 0.00 C ATOM 0 H LEU A 2 4.999 6.966 3.628 1.00 0.00 H new ATOM 0 HA LEU A 2 4.779 5.614 1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.964 6.700 0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.667 7.850 0.803 1.00 0.00 H new ATOM 0 HG LEU A 2 6.794 7.480 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.184 7.965 2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.726 6.376 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.957 7.758 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.551 9.808 3.053 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.257 9.676 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.896 9.569 2.444 1.00 0.00 H new ATOM 37 N LEU A 3 5.664 3.978 3.161 1.00 0.00 N ATOM 38 CA LEU A 3 6.373 2.833 3.721 1.00 0.00 C ATOM 39 C LEU A 3 6.598 1.760 2.660 1.00 0.00 C ATOM 40 O LEU A 3 6.241 1.940 1.496 1.00 0.00 O ATOM 41 CB LEU A 3 5.590 2.249 4.899 1.00 0.00 C ATOM 42 CG LEU A 3 6.039 2.733 6.278 1.00 0.00 C ATOM 43 CD1 LEU A 3 7.431 2.211 6.599 1.00 0.00 C ATOM 44 CD2 LEU A 3 6.009 4.253 6.345 1.00 0.00 C ATOM 0 H LEU A 3 4.692 4.059 3.460 1.00 0.00 H new ATOM 0 HA LEU A 3 7.345 3.176 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.535 2.493 4.771 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.672 1.163 4.867 1.00 0.00 H new ATOM 0 HG LEU A 3 5.346 2.342 7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.734 2.565 7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.421 1.121 6.593 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.136 2.572 5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.332 4.580 7.333 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.680 4.664 5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.994 4.605 6.159 1.00 0.00 H new ATOM 56 N GLU A 4 7.190 0.644 3.072 1.00 0.00 N ATOM 57 CA GLU A 4 7.461 -0.460 2.158 1.00 0.00 C ATOM 58 C GLU A 4 6.225 -1.337 1.985 1.00 0.00 C ATOM 59 O GLU A 4 6.023 -1.941 0.931 1.00 0.00 O ATOM 60 CB GLU A 4 8.630 -1.301 2.673 1.00 0.00 C ATOM 61 CG GLU A 4 9.133 -2.324 1.668 1.00 0.00 C ATOM 62 CD GLU A 4 9.712 -1.681 0.423 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.077 -0.488 0.485 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.801 -2.371 -0.614 1.00 0.00 O ATOM 0 H GLU A 4 7.491 0.480 4.033 1.00 0.00 H new ATOM 0 HA GLU A 4 7.726 -0.040 1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.451 -0.638 2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.322 -1.818 3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.894 -2.947 2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.313 -2.983 1.384 1.00 0.00 H new ATOM 71 N LEU A 5 5.400 -1.403 3.026 1.00 0.00 N ATOM 72 CA LEU A 5 4.182 -2.205 2.990 1.00 0.00 C ATOM 73 C LEU A 5 3.006 -1.416 2.412 1.00 0.00 C ATOM 74 O LEU A 5 1.850 -1.811 2.570 1.00 0.00 O ATOM 75 CB LEU A 5 3.838 -2.705 4.391 1.00 0.00 C ATOM 76 CG LEU A 5 3.360 -1.617 5.344 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.013 -1.982 5.951 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.390 -1.363 6.435 1.00 0.00 C ATOM 0 H LEU A 5 5.553 -0.910 3.906 1.00 0.00 H new ATOM 0 HA LEU A 5 4.366 -3.058 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.064 -3.468 4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.718 -3.186 4.819 1.00 0.00 H new ATOM 0 HG LEU A 5 3.237 -0.698 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.692 -1.190 6.628 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.276 -2.101 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.104 -2.917 6.504 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.027 -0.582 7.103 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.553 -2.280 7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.329 -1.045 5.982 1.00 0.00 H new ATOM 90 N ASP A 6 3.301 -0.303 1.745 1.00 0.00 N ATOM 91 CA ASP A 6 2.261 0.530 1.151 1.00 0.00 C ATOM 92 C ASP A 6 1.783 -0.039 -0.186 1.00 0.00 C ATOM 93 O ASP A 6 0.901 0.531 -0.829 1.00 0.00 O ATOM 94 CB ASP A 6 2.776 1.957 0.953 1.00 0.00 C ATOM 95 CG ASP A 6 3.947 2.021 -0.008 1.00 0.00 C ATOM 96 OD1 ASP A 6 4.608 0.980 -0.208 1.00 0.00 O ATOM 97 OD2 ASP A 6 4.203 3.112 -0.560 1.00 0.00 O ATOM 0 H ASP A 6 4.250 0.042 1.603 1.00 0.00 H new ATOM 0 HA ASP A 6 1.414 0.542 1.837 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.967 2.584 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.077 2.369 1.916 1.00 0.00 H new ATOM 102 N LYS A 7 2.367 -1.161 -0.604 1.00 0.00 N ATOM 103 CA LYS A 7 1.990 -1.792 -1.865 1.00 0.00 C ATOM 104 C LYS A 7 0.625 -2.470 -1.765 1.00 0.00 C ATOM 105 O LYS A 7 0.074 -2.921 -2.769 1.00 0.00 O ATOM 106 CB LYS A 7 3.049 -2.812 -2.284 1.00 0.00 C ATOM 107 CG LYS A 7 4.422 -2.203 -2.518 1.00 0.00 C ATOM 108 CD LYS A 7 5.130 -2.857 -3.694 1.00 0.00 C ATOM 109 CE LYS A 7 6.533 -2.303 -3.878 1.00 0.00 C ATOM 110 NZ LYS A 7 6.584 -1.260 -4.940 1.00 0.00 N ATOM 0 H LYS A 7 3.100 -1.649 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 7 1.924 -1.009 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.128 -3.579 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.721 -3.310 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.320 -1.134 -2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.028 -2.315 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.181 -3.934 -3.536 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.552 -2.695 -4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.882 -1.880 -2.936 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.213 -3.115 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.558 -0.908 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.275 -1.670 -5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.955 -0.473 -4.684 1.00 0.00 H new ATOM 124 N TRP A 8 0.084 -2.538 -0.554 1.00 0.00 N ATOM 125 CA TRP A 8 -1.217 -3.160 -0.333 1.00 0.00 C ATOM 126 C TRP A 8 -2.354 -2.163 -0.557 1.00 0.00 C ATOM 127 O TRP A 8 -3.526 -2.539 -0.576 1.00 0.00 O ATOM 128 CB TRP A 8 -1.296 -3.737 1.083 1.00 0.00 C ATOM 129 CG TRP A 8 -1.434 -5.228 1.109 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.438 -6.147 0.943 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.640 -5.974 1.312 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.951 -7.419 1.030 1.00 0.00 N ATOM 133 CE2 TRP A 8 -2.300 -7.339 1.257 1.00 0.00 C ATOM 134 CE3 TRP A 8 -3.974 -5.621 1.537 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -3.245 -8.350 1.418 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -4.911 -6.625 1.696 1.00 0.00 C ATOM 137 CH2 TRP A 8 -4.543 -7.975 1.636 1.00 0.00 C ATOM 0 H TRP A 8 0.525 -2.171 0.289 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.328 -3.969 -1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.400 -3.453 1.634 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.144 -3.292 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.601 -5.909 0.769 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.415 -8.282 0.940 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.267 -4.583 1.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.963 -9.392 1.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.944 -6.364 1.869 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -5.299 -8.736 1.764 1.00 0.00 H new ATOM 148 N ALA A 9 -2.001 -0.893 -0.729 1.00 0.00 N ATOM 149 CA ALA A 9 -2.992 0.153 -0.953 1.00 0.00 C ATOM 150 C ALA A 9 -3.330 0.287 -2.436 1.00 0.00 C ATOM 151 O ALA A 9 -4.382 0.816 -2.796 1.00 0.00 O ATOM 152 CB ALA A 9 -2.489 1.480 -0.404 1.00 0.00 C ATOM 0 H ALA A 9 -1.036 -0.564 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.904 -0.127 -0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.238 2.253 -0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.307 1.385 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.562 1.754 -0.907 1.00 0.00 H new ATOM 158 N SER A 10 -2.433 -0.194 -3.293 1.00 0.00 N ATOM 159 CA SER A 10 -2.639 -0.124 -4.736 1.00 0.00 C ATOM 160 C SER A 10 -3.578 -1.229 -5.224 1.00 0.00 C ATOM 161 O SER A 10 -3.866 -1.323 -6.417 1.00 0.00 O ATOM 162 CB SER A 10 -1.299 -0.223 -5.466 1.00 0.00 C ATOM 163 OG SER A 10 -0.361 -0.971 -4.712 1.00 0.00 O ATOM 0 H SER A 10 -1.557 -0.636 -3.013 1.00 0.00 H new ATOM 0 HA SER A 10 -3.104 0.837 -4.958 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.445 -0.692 -6.439 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.907 0.777 -5.650 1.00 0.00 H new ATOM 0 HG SER A 10 0.487 -1.021 -5.201 1.00 0.00 H new ATOM 169 N LEU A 11 -4.056 -2.062 -4.301 1.00 0.00 N ATOM 170 CA LEU A 11 -4.961 -3.152 -4.655 1.00 0.00 C ATOM 171 C LEU A 11 -6.400 -2.657 -4.784 1.00 0.00 C ATOM 172 O LEU A 11 -7.295 -3.418 -5.151 1.00 0.00 O ATOM 173 CB LEU A 11 -4.887 -4.268 -3.610 1.00 0.00 C ATOM 174 CG LEU A 11 -3.495 -4.525 -3.031 1.00 0.00 C ATOM 175 CD1 LEU A 11 -3.571 -5.516 -1.880 1.00 0.00 C ATOM 176 CD2 LEU A 11 -2.554 -5.033 -4.114 1.00 0.00 C ATOM 0 H LEU A 11 -3.833 -2.003 -3.308 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.646 -3.545 -5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.564 -4.023 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.252 -5.191 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.101 -3.584 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.571 -5.687 -1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.212 -5.114 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.985 -6.459 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.568 -5.211 -3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.943 -5.964 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.476 -4.289 -4.907 1.00 0.00 H new ATOM 188 N TRP A 12 -6.615 -1.382 -4.483 1.00 0.00 N ATOM 189 CA TRP A 12 -7.945 -0.789 -4.568 1.00 0.00 C ATOM 190 C TRP A 12 -7.996 0.319 -5.620 1.00 0.00 C ATOM 191 O TRP A 12 -9.069 0.827 -5.945 1.00 0.00 O ATOM 192 CB TRP A 12 -8.365 -0.235 -3.204 1.00 0.00 C ATOM 193 CG TRP A 12 -9.363 -1.099 -2.494 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.097 -2.197 -1.728 1.00 0.00 C ATOM 195 CD2 TRP A 12 -10.786 -0.937 -2.487 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.268 -2.728 -1.243 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.319 -1.972 -1.695 1.00 0.00 C ATOM 198 CE3 TRP A 12 -11.661 -0.017 -3.071 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -12.687 -2.112 -1.475 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -13.019 -0.157 -2.851 1.00 0.00 C ATOM 201 CH2 TRP A 12 -13.520 -1.197 -2.059 1.00 0.00 C ATOM 0 H TRP A 12 -5.885 -0.738 -4.178 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.641 -1.572 -4.869 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.480 -0.124 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.788 0.761 -3.339 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.111 -2.591 -1.532 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.343 -3.550 -0.644 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -11.283 0.789 -3.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.076 -2.914 -0.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.705 0.548 -3.298 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.586 -1.279 -1.906 1.00 0.00 H new ATOM 212 N ASN A 13 -6.833 0.692 -6.149 1.00 0.00 N ATOM 213 CA ASN A 13 -6.757 1.738 -7.162 1.00 0.00 C ATOM 214 C ASN A 13 -7.292 3.060 -6.620 1.00 0.00 C ATOM 215 O ASN A 13 -7.409 3.187 -5.383 1.00 0.00 O ATOM 216 CB ASN A 13 -7.543 1.329 -8.408 1.00 0.00 C ATOM 217 CG ASN A 13 -6.709 0.511 -9.375 1.00 0.00 C ATOM 218 OD1 ASN A 13 -6.186 -0.545 -9.022 1.00 0.00 O ATOM 219 ND2 ASN A 13 -6.580 0.998 -10.604 1.00 0.00 N ATOM 220 OXT ASN A 13 -7.590 3.956 -7.437 1.00 0.00 O ATOM 0 H ASN A 13 -5.933 0.286 -5.893 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.709 1.873 -7.431 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.418 0.752 -8.109 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.908 2.223 -8.914 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.030 0.492 -11.298 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.031 1.878 -10.854 1.00 0.00 H new TER 227 ASN A 13