USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ 177:sc= 0 (180deg=-0.00471) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.830 9.828 2.654 1.00 0.00 N ATOM 2 CA GLU A 1 4.646 8.356 2.562 1.00 0.00 C ATOM 3 C GLU A 1 5.856 7.613 3.120 1.00 0.00 C ATOM 4 O GLU A 1 6.931 7.619 2.522 1.00 0.00 O ATOM 5 CB GLU A 1 4.425 7.985 1.093 1.00 0.00 C ATOM 6 CG GLU A 1 3.033 7.446 0.805 1.00 0.00 C ATOM 7 CD GLU A 1 2.097 8.508 0.262 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.198 9.671 0.706 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.264 8.177 -0.608 1.00 0.00 O ATOM 0 H1 GLU A 1 3.992 10.307 2.267 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.956 10.101 3.650 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.671 10.107 2.109 1.00 0.00 H new ATOM 0 HA GLU A 1 3.781 8.064 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.600 8.865 0.474 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.163 7.238 0.801 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.105 6.629 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.612 7.030 1.720 1.00 0.00 H new ATOM 18 N LEU A 2 5.672 6.974 4.272 1.00 0.00 N ATOM 19 CA LEU A 2 6.748 6.227 4.912 1.00 0.00 C ATOM 20 C LEU A 2 6.487 4.725 4.843 1.00 0.00 C ATOM 21 O LEU A 2 7.420 3.923 4.822 1.00 0.00 O ATOM 22 CB LEU A 2 6.901 6.661 6.371 1.00 0.00 C ATOM 23 CG LEU A 2 5.645 6.498 7.229 1.00 0.00 C ATOM 24 CD1 LEU A 2 6.014 6.081 8.645 1.00 0.00 C ATOM 25 CD2 LEU A 2 4.841 7.789 7.245 1.00 0.00 C ATOM 0 H LEU A 2 4.788 6.959 4.780 1.00 0.00 H new ATOM 0 HA LEU A 2 7.672 6.442 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.709 6.085 6.823 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.205 7.708 6.393 1.00 0.00 H new ATOM 0 HG LEU A 2 5.029 5.713 6.791 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.107 5.970 9.240 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.548 5.131 8.617 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.652 6.843 9.094 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.951 7.656 7.860 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.451 8.592 7.659 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.544 8.046 6.228 1.00 0.00 H new ATOM 37 N LEU A 3 5.212 4.351 4.810 1.00 0.00 N ATOM 38 CA LEU A 3 4.829 2.945 4.747 1.00 0.00 C ATOM 39 C LEU A 3 5.409 2.273 3.508 1.00 0.00 C ATOM 40 O LEU A 3 5.090 2.646 2.379 1.00 0.00 O ATOM 41 CB LEU A 3 3.306 2.808 4.746 1.00 0.00 C ATOM 42 CG LEU A 3 2.650 2.865 6.127 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.054 1.658 6.959 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.023 4.156 6.840 1.00 0.00 C ATOM 0 H LEU A 3 4.427 5.002 4.826 1.00 0.00 H new ATOM 0 HA LEU A 3 5.233 2.449 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.885 3.601 4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.042 1.862 4.274 1.00 0.00 H new ATOM 0 HG LEU A 3 1.568 2.845 5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.578 1.715 7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.737 0.745 6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.137 1.647 7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.548 4.180 7.821 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.105 4.206 6.960 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.683 5.008 6.251 1.00 0.00 H new ATOM 56 N GLU A 4 6.263 1.279 3.728 1.00 0.00 N ATOM 57 CA GLU A 4 6.889 0.550 2.631 1.00 0.00 C ATOM 58 C GLU A 4 6.010 -0.610 2.172 1.00 0.00 C ATOM 59 O GLU A 4 6.083 -1.038 1.020 1.00 0.00 O ATOM 60 CB GLU A 4 8.262 0.029 3.060 1.00 0.00 C ATOM 61 CG GLU A 4 9.338 0.207 2.002 1.00 0.00 C ATOM 62 CD GLU A 4 9.214 -0.795 0.871 1.00 0.00 C ATOM 63 OE1 GLU A 4 8.600 -1.861 1.086 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.732 -0.513 -0.231 1.00 0.00 O ATOM 0 H GLU A 4 6.538 0.960 4.657 1.00 0.00 H new ATOM 0 HA GLU A 4 7.012 1.237 1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.569 0.545 3.969 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.179 -1.029 3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.280 1.217 1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.319 0.106 2.466 1.00 0.00 H new ATOM 71 N LEU A 5 5.182 -1.119 3.081 1.00 0.00 N ATOM 72 CA LEU A 5 4.292 -2.233 2.768 1.00 0.00 C ATOM 73 C LEU A 5 2.967 -1.749 2.178 1.00 0.00 C ATOM 74 O LEU A 5 1.999 -2.506 2.114 1.00 0.00 O ATOM 75 CB LEU A 5 4.027 -3.065 4.020 1.00 0.00 C ATOM 76 CG LEU A 5 3.504 -2.260 5.202 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.073 -2.656 5.534 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.405 -2.434 6.416 1.00 0.00 C ATOM 0 H LEU A 5 5.109 -0.778 4.039 1.00 0.00 H new ATOM 0 HA LEU A 5 4.789 -2.850 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.306 -3.846 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.951 -3.564 4.314 1.00 0.00 H new ATOM 0 HG LEU A 5 3.510 -1.206 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.720 -2.068 6.381 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.434 -2.468 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.038 -3.715 5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.012 -1.850 7.248 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.439 -3.487 6.696 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.411 -2.090 6.175 1.00 0.00 H new ATOM 90 N ASP A 6 2.925 -0.491 1.748 1.00 0.00 N ATOM 91 CA ASP A 6 1.712 0.074 1.168 1.00 0.00 C ATOM 92 C ASP A 6 1.623 -0.217 -0.331 1.00 0.00 C ATOM 93 O ASP A 6 0.705 0.251 -1.006 1.00 0.00 O ATOM 94 CB ASP A 6 1.663 1.584 1.410 1.00 0.00 C ATOM 95 CG ASP A 6 0.376 2.022 2.082 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.031 1.446 3.135 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.286 2.940 1.555 1.00 0.00 O ATOM 0 H ASP A 6 3.714 0.154 1.790 1.00 0.00 H new ATOM 0 HA ASP A 6 0.859 -0.397 1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.511 1.877 2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.768 2.105 0.458 1.00 0.00 H new ATOM 102 N LYS A 7 2.575 -0.989 -0.849 1.00 0.00 N ATOM 103 CA LYS A 7 2.589 -1.331 -2.267 1.00 0.00 C ATOM 104 C LYS A 7 1.420 -2.243 -2.623 1.00 0.00 C ATOM 105 O LYS A 7 1.002 -2.315 -3.778 1.00 0.00 O ATOM 106 CB LYS A 7 3.912 -2.003 -2.642 1.00 0.00 C ATOM 107 CG LYS A 7 4.098 -3.377 -2.017 1.00 0.00 C ATOM 108 CD LYS A 7 5.299 -3.411 -1.084 1.00 0.00 C ATOM 109 CE LYS A 7 5.069 -4.357 0.083 1.00 0.00 C ATOM 110 NZ LYS A 7 4.937 -5.771 -0.364 1.00 0.00 N ATOM 0 H LYS A 7 3.344 -1.388 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 7 2.487 -0.407 -2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.967 -2.096 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.736 -1.359 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.199 -3.650 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.227 -4.121 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.184 -3.724 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.497 -2.408 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.898 -4.275 0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.167 -4.060 0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.832 -6.389 0.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.100 -5.866 -0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.786 -6.048 -0.896 1.00 0.00 H new ATOM 124 N TRP A 8 0.900 -2.933 -1.620 1.00 0.00 N ATOM 125 CA TRP A 8 -0.223 -3.843 -1.814 1.00 0.00 C ATOM 126 C TRP A 8 -1.562 -3.114 -1.691 1.00 0.00 C ATOM 127 O TRP A 8 -2.618 -3.744 -1.668 1.00 0.00 O ATOM 128 CB TRP A 8 -0.159 -4.987 -0.800 1.00 0.00 C ATOM 129 CG TRP A 8 0.556 -6.198 -1.316 1.00 0.00 C ATOM 130 CD1 TRP A 8 0.632 -6.616 -2.614 1.00 0.00 C ATOM 131 CD2 TRP A 8 1.296 -7.151 -0.544 1.00 0.00 C ATOM 132 NE1 TRP A 8 1.373 -7.769 -2.696 1.00 0.00 N ATOM 133 CE2 TRP A 8 1.793 -8.118 -1.439 1.00 0.00 C ATOM 134 CE3 TRP A 8 1.588 -7.280 0.817 1.00 0.00 C ATOM 135 CZ2 TRP A 8 2.563 -9.198 -1.017 1.00 0.00 C ATOM 136 CZ3 TRP A 8 2.353 -8.353 1.235 1.00 0.00 C ATOM 137 CH2 TRP A 8 2.834 -9.299 0.321 1.00 0.00 C ATOM 0 H TRP A 8 1.238 -2.881 -0.659 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.150 -4.249 -2.823 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.341 -4.636 0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.173 -5.267 -0.514 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.176 -6.113 -3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.578 -8.282 -3.553 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.223 -6.555 1.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.933 -9.930 -1.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.584 -8.464 2.284 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.431 -10.125 0.679 1.00 0.00 H new ATOM 148 N ALA A 9 -1.514 -1.786 -1.609 1.00 0.00 N ATOM 149 CA ALA A 9 -2.728 -0.986 -1.487 1.00 0.00 C ATOM 150 C ALA A 9 -3.321 -0.647 -2.854 1.00 0.00 C ATOM 151 O ALA A 9 -4.239 0.168 -2.953 1.00 0.00 O ATOM 152 CB ALA A 9 -2.439 0.287 -0.706 1.00 0.00 C ATOM 0 H ALA A 9 -0.650 -1.244 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.465 -1.580 -0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.352 0.877 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.079 0.029 0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.679 0.869 -1.227 1.00 0.00 H new ATOM 158 N SER A 10 -2.796 -1.272 -3.907 1.00 0.00 N ATOM 159 CA SER A 10 -3.284 -1.027 -5.260 1.00 0.00 C ATOM 160 C SER A 10 -4.464 -1.937 -5.603 1.00 0.00 C ATOM 161 O SER A 10 -4.885 -2.006 -6.758 1.00 0.00 O ATOM 162 CB SER A 10 -2.157 -1.234 -6.273 1.00 0.00 C ATOM 163 OG SER A 10 -2.230 -0.280 -7.319 1.00 0.00 O ATOM 0 H SER A 10 -2.035 -1.949 -3.848 1.00 0.00 H new ATOM 0 HA SER A 10 -3.629 0.006 -5.307 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.193 -1.154 -5.771 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.218 -2.240 -6.689 1.00 0.00 H new ATOM 0 HG SER A 10 -1.498 -0.433 -7.953 1.00 0.00 H new ATOM 169 N LEU A 11 -4.997 -2.633 -4.601 1.00 0.00 N ATOM 170 CA LEU A 11 -6.126 -3.533 -4.814 1.00 0.00 C ATOM 171 C LEU A 11 -7.458 -2.785 -4.752 1.00 0.00 C ATOM 172 O LEU A 11 -8.523 -3.395 -4.843 1.00 0.00 O ATOM 173 CB LEU A 11 -6.114 -4.654 -3.776 1.00 0.00 C ATOM 174 CG LEU A 11 -6.136 -4.175 -2.328 1.00 0.00 C ATOM 175 CD1 LEU A 11 -7.520 -4.354 -1.723 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.090 -4.909 -1.501 1.00 0.00 C ATOM 0 H LEU A 11 -4.666 -2.591 -3.637 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.023 -3.961 -5.811 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.977 -5.298 -3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.225 -5.265 -3.930 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.894 -3.112 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.513 -4.006 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.245 -3.776 -2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.795 -5.408 -1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.123 -4.552 -0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.296 -5.979 -1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.100 -4.723 -1.918 1.00 0.00 H new ATOM 188 N TRP A 12 -7.396 -1.464 -4.597 1.00 0.00 N ATOM 189 CA TRP A 12 -8.602 -0.648 -4.525 1.00 0.00 C ATOM 190 C TRP A 12 -8.367 0.726 -5.145 1.00 0.00 C ATOM 191 O TRP A 12 -8.171 1.713 -4.437 1.00 0.00 O ATOM 192 CB TRP A 12 -9.053 -0.497 -3.070 1.00 0.00 C ATOM 193 CG TRP A 12 -10.186 -1.405 -2.703 1.00 0.00 C ATOM 194 CD1 TRP A 12 -11.249 -1.748 -3.488 1.00 0.00 C ATOM 195 CD2 TRP A 12 -10.371 -2.086 -1.457 1.00 0.00 C ATOM 196 NE1 TRP A 12 -12.083 -2.601 -2.806 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.565 -2.824 -1.557 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.641 -2.145 -0.266 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -12.046 -3.609 -0.513 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.119 -2.925 0.770 1.00 0.00 C ATOM 201 CH2 TRP A 12 -11.311 -3.648 0.641 1.00 0.00 C ATOM 0 H TRP A 12 -6.525 -0.939 -4.519 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.387 -1.150 -5.090 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.208 -0.698 -2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.353 0.536 -2.896 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.411 -1.400 -4.497 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.947 -3.003 -3.170 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.720 -1.591 -0.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.966 -4.167 -0.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.564 -2.978 1.695 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.658 -4.249 1.469 1.00 0.00 H new ATOM 212 N ASN A 13 -8.389 0.782 -6.473 1.00 0.00 N ATOM 213 CA ASN A 13 -8.179 2.034 -7.189 1.00 0.00 C ATOM 214 C ASN A 13 -6.808 2.621 -6.868 1.00 0.00 C ATOM 215 O ASN A 13 -6.659 3.212 -5.778 1.00 0.00 O ATOM 216 CB ASN A 13 -9.274 3.041 -6.832 1.00 0.00 C ATOM 217 CG ASN A 13 -9.534 4.033 -7.948 1.00 0.00 C ATOM 218 OD1 ASN A 13 -8.621 4.417 -8.678 1.00 0.00 O ATOM 219 ND2 ASN A 13 -10.786 4.455 -8.085 1.00 0.00 N ATOM 220 OXT ASN A 13 -5.895 2.485 -7.709 1.00 0.00 O ATOM 0 H ASN A 13 -8.550 -0.026 -7.075 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.223 1.824 -8.258 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -10.196 2.506 -6.604 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.987 3.581 -5.930 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.021 5.124 -8.818 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.512 4.110 -7.457 1.00 0.00 H new TER 227 ASN A 13