USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.478 -4.092 3.087 1.00 0.00 N ATOM 2 CA GLU A 1 -6.218 -2.691 2.691 1.00 0.00 C ATOM 3 C GLU A 1 -6.162 -2.623 1.143 1.00 0.00 C ATOM 4 O GLU A 1 -5.151 -2.984 0.526 1.00 0.00 O ATOM 5 CB GLU A 1 -4.934 -2.180 3.398 1.00 0.00 C ATOM 6 CG GLU A 1 -4.672 -0.666 3.233 1.00 0.00 C ATOM 7 CD GLU A 1 -3.382 -0.204 3.917 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.281 -0.532 3.420 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.461 0.490 4.954 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.519 -4.158 4.124 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.385 -4.404 2.684 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.713 -4.701 2.732 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.018 -2.023 3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.004 -2.410 4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.077 -2.729 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.620 -0.425 2.171 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.514 -0.110 3.645 1.00 0.00 H new ATOM 17 N LEU A 2 -7.257 -2.131 0.534 1.00 0.00 N ATOM 18 CA LEU A 2 -7.321 -1.831 -0.918 1.00 0.00 C ATOM 19 C LEU A 2 -7.981 -0.421 -1.039 1.00 0.00 C ATOM 20 O LEU A 2 -9.174 -0.287 -0.757 1.00 0.00 O ATOM 21 CB LEU A 2 -8.099 -2.940 -1.687 1.00 0.00 C ATOM 22 CG LEU A 2 -8.168 -2.793 -3.236 1.00 0.00 C ATOM 23 CD1 LEU A 2 -6.797 -2.946 -3.929 1.00 0.00 C ATOM 24 CD2 LEU A 2 -9.172 -3.798 -3.835 1.00 0.00 C ATOM 0 H LEU A 2 -8.125 -1.929 1.030 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.332 -1.818 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.641 -3.901 -1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.118 -2.972 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.507 -1.774 -3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.919 -2.832 -5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.115 -2.181 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.388 -3.933 -3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.205 -3.678 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.860 -4.813 -3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.163 -3.614 -3.420 1.00 0.00 H new ATOM 36 N LEU A 3 -7.340 0.701 -1.416 1.00 0.00 N ATOM 37 CA LEU A 3 -5.956 0.775 -1.944 1.00 0.00 C ATOM 38 C LEU A 3 -4.934 1.136 -0.828 1.00 0.00 C ATOM 39 O LEU A 3 -4.892 2.269 -0.344 1.00 0.00 O ATOM 40 CB LEU A 3 -5.842 1.701 -3.194 1.00 0.00 C ATOM 41 CG LEU A 3 -6.512 3.108 -3.273 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.840 3.950 -4.378 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.028 3.049 -3.571 1.00 0.00 C ATOM 0 H LEU A 3 -7.784 1.617 -1.361 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.695 -0.224 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.777 1.855 -3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.224 1.128 -4.039 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.379 3.560 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.313 4.931 -4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.781 4.069 -4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.951 3.446 -5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.430 4.061 -3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.192 2.554 -4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.532 2.490 -2.783 1.00 0.00 H new ATOM 55 N GLU A 4 -4.046 0.191 -0.469 1.00 0.00 N ATOM 56 CA GLU A 4 -2.645 0.243 -0.968 1.00 0.00 C ATOM 57 C GLU A 4 -1.898 -1.087 -0.622 1.00 0.00 C ATOM 58 O GLU A 4 -1.841 -1.428 0.562 1.00 0.00 O ATOM 59 CB GLU A 4 -1.807 1.521 -0.612 1.00 0.00 C ATOM 60 CG GLU A 4 -1.156 1.687 0.786 1.00 0.00 C ATOM 61 CD GLU A 4 0.267 1.119 0.894 1.00 0.00 C ATOM 62 OE1 GLU A 4 1.189 1.687 0.267 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.471 0.110 1.605 1.00 0.00 O ATOM 0 H GLU A 4 -4.256 -0.597 0.144 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.742 0.341 -2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.006 1.592 -1.347 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.458 2.382 -0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.131 2.747 1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.787 1.197 1.528 1.00 0.00 H new ATOM 70 N LEU A 5 -1.197 -1.879 -1.468 1.00 0.00 N ATOM 71 CA LEU A 5 -1.431 -2.108 -2.930 1.00 0.00 C ATOM 72 C LEU A 5 -1.483 -0.877 -3.896 1.00 0.00 C ATOM 73 O LEU A 5 -0.891 0.144 -3.556 1.00 0.00 O ATOM 74 CB LEU A 5 -2.471 -3.270 -3.120 1.00 0.00 C ATOM 75 CG LEU A 5 -1.914 -4.712 -2.895 1.00 0.00 C ATOM 76 CD1 LEU A 5 -2.042 -5.185 -1.434 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.564 -5.737 -3.845 1.00 0.00 C ATOM 0 H LEU A 5 -0.397 -2.415 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.486 -2.457 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.301 -3.108 -2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.877 -3.209 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.851 -4.652 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.638 -6.193 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.486 -4.510 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.092 -5.187 -1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.147 -6.726 -3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.641 -5.758 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.365 -5.453 -4.878 1.00 0.00 H new ATOM 89 N ASP A 6 -2.117 -1.003 -5.088 1.00 0.00 N ATOM 90 CA ASP A 6 -2.436 0.077 -6.075 1.00 0.00 C ATOM 91 C ASP A 6 -1.567 1.376 -6.084 1.00 0.00 C ATOM 92 O ASP A 6 -0.590 1.439 -6.836 1.00 0.00 O ATOM 93 CB ASP A 6 -3.979 0.300 -6.089 1.00 0.00 C ATOM 94 CG ASP A 6 -4.563 0.884 -7.382 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.391 2.097 -7.632 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.206 0.132 -8.145 1.00 0.00 O ATOM 0 H ASP A 6 -2.442 -1.914 -5.413 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.105 -0.302 -7.042 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.466 -0.655 -5.893 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.237 0.965 -5.265 1.00 0.00 H new ATOM 101 N LYS A 7 -1.884 2.364 -5.214 1.00 0.00 N ATOM 102 CA LYS A 7 -0.974 3.507 -4.930 1.00 0.00 C ATOM 103 C LYS A 7 0.011 3.164 -3.768 1.00 0.00 C ATOM 104 O LYS A 7 -0.081 3.687 -2.652 1.00 0.00 O ATOM 105 CB LYS A 7 -1.785 4.806 -4.669 1.00 0.00 C ATOM 106 CG LYS A 7 -2.492 5.391 -5.911 1.00 0.00 C ATOM 107 CD LYS A 7 -3.101 6.783 -5.655 1.00 0.00 C ATOM 108 CE LYS A 7 -3.717 7.400 -6.923 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.157 8.785 -6.687 1.00 0.00 N ATOM 0 H LYS A 7 -2.762 2.395 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.360 3.692 -5.811 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.535 4.602 -3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.113 5.561 -4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.778 5.458 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.280 4.708 -6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.868 6.704 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.329 7.448 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.985 7.382 -7.731 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.565 6.797 -7.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.567 9.172 -7.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.873 8.798 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.342 9.364 -6.401 1.00 0.00 H new ATOM 123 N TRP A 8 1.015 2.327 -4.097 1.00 0.00 N ATOM 124 CA TRP A 8 2.312 2.260 -3.364 1.00 0.00 C ATOM 125 C TRP A 8 3.310 3.205 -4.122 1.00 0.00 C ATOM 126 O TRP A 8 4.352 2.776 -4.623 1.00 0.00 O ATOM 127 CB TRP A 8 2.671 0.737 -3.302 1.00 0.00 C ATOM 128 CG TRP A 8 4.004 0.290 -2.666 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.251 0.259 -3.336 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.230 -0.365 -1.462 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.262 -0.326 -2.559 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.606 -0.725 -1.410 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.346 -0.795 -0.439 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.101 -1.499 -0.334 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.860 -1.547 0.620 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.218 -1.892 0.671 1.00 0.00 C ATOM 0 H TRP A 8 0.957 1.674 -4.878 1.00 0.00 H new ATOM 0 HA TRP A 8 2.317 2.618 -2.335 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.868 0.235 -2.762 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.654 0.357 -4.323 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.406 0.643 -4.333 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.250 -0.432 -2.788 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.296 -0.546 -0.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.143 -1.780 -0.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.200 -1.868 1.413 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.587 -2.473 1.504 1.00 0.00 H new ATOM 147 N ALA A 9 2.962 4.505 -4.256 1.00 0.00 N ATOM 148 CA ALA A 9 3.557 5.377 -5.293 1.00 0.00 C ATOM 149 C ALA A 9 4.679 6.285 -4.716 1.00 0.00 C ATOM 150 O ALA A 9 5.410 5.925 -3.787 1.00 0.00 O ATOM 151 CB ALA A 9 2.384 6.035 -6.070 1.00 0.00 C ATOM 0 H ALA A 9 2.276 4.971 -3.662 1.00 0.00 H new ATOM 0 HA ALA A 9 4.128 4.829 -6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.783 6.688 -6.846 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.770 5.259 -6.528 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.774 6.620 -5.381 1.00 0.00 H new ATOM 157 N SER A 10 4.896 7.411 -5.390 1.00 0.00 N ATOM 158 CA SER A 10 6.197 7.802 -5.979 1.00 0.00 C ATOM 159 C SER A 10 7.408 6.815 -6.175 1.00 0.00 C ATOM 160 O SER A 10 7.620 5.814 -5.486 1.00 0.00 O ATOM 161 CB SER A 10 6.565 9.256 -5.571 1.00 0.00 C ATOM 162 OG SER A 10 6.426 10.113 -6.701 1.00 0.00 O ATOM 0 H SER A 10 4.162 8.101 -5.552 1.00 0.00 H new ATOM 0 HA SER A 10 5.946 7.714 -7.036 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.917 9.594 -4.762 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.588 9.293 -5.196 1.00 0.00 H new ATOM 0 HG SER A 10 6.656 11.031 -6.446 1.00 0.00 H new ATOM 168 N LEU A 11 8.149 7.175 -7.229 1.00 0.00 N ATOM 169 CA LEU A 11 9.199 6.393 -7.915 1.00 0.00 C ATOM 170 C LEU A 11 8.776 5.056 -8.609 1.00 0.00 C ATOM 171 O LEU A 11 8.504 5.116 -9.814 1.00 0.00 O ATOM 172 CB LEU A 11 10.665 6.620 -7.426 1.00 0.00 C ATOM 173 CG LEU A 11 11.211 8.096 -7.338 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.655 9.097 -8.385 1.00 0.00 C ATOM 175 CD2 LEU A 11 11.078 8.709 -5.930 1.00 0.00 C ATOM 0 H LEU A 11 8.025 8.090 -7.662 1.00 0.00 H new ATOM 0 HA LEU A 11 9.320 6.908 -8.868 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.756 6.174 -6.436 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.325 6.062 -8.090 1.00 0.00 H new ATOM 0 HG LEU A 11 12.264 7.954 -7.581 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.103 10.078 -8.225 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.898 8.747 -9.388 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.573 9.171 -8.279 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.472 9.725 -5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.028 8.729 -5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.641 8.107 -5.216 1.00 0.00 H new ATOM 187 N TRP A 12 8.695 3.878 -7.947 1.00 0.00 N ATOM 188 CA TRP A 12 8.280 2.610 -8.640 1.00 0.00 C ATOM 189 C TRP A 12 6.798 2.257 -8.307 1.00 0.00 C ATOM 190 O TRP A 12 6.485 1.811 -7.197 1.00 0.00 O ATOM 191 CB TRP A 12 9.267 1.431 -8.362 1.00 0.00 C ATOM 192 CG TRP A 12 10.107 0.974 -9.574 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.760 -0.063 -10.469 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.369 1.393 -9.966 1.00 0.00 C ATOM 195 NE1 TRP A 12 10.784 -0.313 -11.405 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.775 0.592 -11.068 1.00 0.00 C ATOM 197 CE3 TRP A 12 12.243 2.372 -9.434 1.00 0.00 C ATOM 198 CZ2 TRP A 12 13.070 0.749 -11.619 1.00 0.00 C ATOM 199 CZ3 TRP A 12 13.509 2.516 -10.000 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.920 1.710 -11.075 1.00 0.00 C ATOM 0 H TRP A 12 8.904 3.767 -6.955 1.00 0.00 H new ATOM 0 HA TRP A 12 8.334 2.783 -9.715 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.945 1.728 -7.562 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.695 0.579 -7.995 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.823 -0.599 -10.439 1.00 0.00 H new ATOM 0 HE1 TRP A 12 10.792 -1.002 -12.157 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.935 2.994 -8.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 13.393 0.135 -12.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.185 3.260 -9.605 1.00 0.00 H new ATOM 0 HH2 TRP A 12 14.910 1.837 -11.486 1.00 0.00 H new ATOM 211 N ASN A 13 5.904 2.435 -9.303 1.00 0.00 N ATOM 212 CA ASN A 13 4.482 1.999 -9.228 1.00 0.00 C ATOM 213 C ASN A 13 4.015 1.541 -10.629 1.00 0.00 C ATOM 214 O ASN A 13 4.019 2.351 -11.586 1.00 0.00 O ATOM 215 CB ASN A 13 3.522 3.039 -8.581 1.00 0.00 C ATOM 216 CG ASN A 13 3.435 4.447 -9.216 1.00 0.00 C ATOM 217 OD1 ASN A 13 4.339 5.270 -9.070 1.00 0.00 O ATOM 218 ND2 ASN A 13 2.307 4.792 -9.822 1.00 0.00 N ATOM 219 OXT ASN A 13 3.569 0.378 -10.758 1.00 0.00 O ATOM 0 H ASN A 13 6.143 2.886 -10.186 1.00 0.00 H new ATOM 0 HA ASN A 13 4.436 1.154 -8.541 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.519 2.611 -8.580 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.817 3.161 -7.539 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.185 5.743 -10.170 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.561 4.106 -9.940 1.00 0.00 H new TER 226 ASN A 13