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 USER MOD Single : A 13 ASN : amide:sc= -0.0806 K(o=-0.081,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.894 8.894 1.590 1.00 0.00 N ATOM 2 CA GLU A 1 3.162 7.509 2.057 1.00 0.00 C ATOM 3 C GLU A 1 4.567 7.386 2.640 1.00 0.00 C ATOM 4 O GLU A 1 5.462 8.158 2.297 1.00 0.00 O ATOM 5 CB GLU A 1 2.993 6.554 0.873 1.00 0.00 C ATOM 6 CG GLU A 1 1.982 5.447 1.124 1.00 0.00 C ATOM 7 CD GLU A 1 0.599 5.792 0.605 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.041 6.697 1.179 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.157 5.156 -0.374 1.00 0.00 O ATOM 0 H1 GLU A 1 1.932 8.948 1.199 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.980 9.553 2.390 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.582 9.151 0.854 1.00 0.00 H new ATOM 0 HA GLU A 1 2.456 7.254 2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.684 7.125 -0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.958 6.106 0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.327 4.530 0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.925 5.247 2.194 1.00 0.00 H new ATOM 18 N LEU A 2 4.752 6.411 3.524 1.00 0.00 N ATOM 19 CA LEU A 2 6.048 6.188 4.156 1.00 0.00 C ATOM 20 C LEU A 2 6.435 4.714 4.097 1.00 0.00 C ATOM 21 O LEU A 2 7.566 4.372 3.751 1.00 0.00 O ATOM 22 CB LEU A 2 6.017 6.659 5.611 1.00 0.00 C ATOM 23 CG LEU A 2 5.913 8.174 5.799 1.00 0.00 C ATOM 24 CD1 LEU A 2 5.243 8.501 7.125 1.00 0.00 C ATOM 25 CD2 LEU A 2 7.290 8.815 5.723 1.00 0.00 C ATOM 0 H LEU A 2 4.022 5.763 3.819 1.00 0.00 H new ATOM 0 HA LEU A 2 6.794 6.765 3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.172 6.187 6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.920 6.307 6.110 1.00 0.00 H new ATOM 0 HG LEU A 2 5.300 8.581 4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.177 9.583 7.242 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.241 8.073 7.142 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.830 8.082 7.942 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.198 9.893 5.859 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.927 8.404 6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.734 8.609 4.749 1.00 0.00 H new ATOM 37 N LEU A 3 5.489 3.845 4.438 1.00 0.00 N ATOM 38 CA LEU A 3 5.731 2.407 4.425 1.00 0.00 C ATOM 39 C LEU A 3 5.869 1.889 2.997 1.00 0.00 C ATOM 40 O LEU A 3 5.041 2.186 2.136 1.00 0.00 O ATOM 41 CB LEU A 3 4.596 1.671 5.139 1.00 0.00 C ATOM 42 CG LEU A 3 4.733 1.591 6.661 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.368 1.680 7.325 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.441 0.306 7.063 1.00 0.00 C ATOM 0 H LEU A 3 4.548 4.112 4.727 1.00 0.00 H new ATOM 0 HA LEU A 3 6.666 2.218 4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.655 2.166 4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.533 0.658 4.741 1.00 0.00 H new ATOM 0 HG LEU A 3 5.333 2.436 6.999 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.485 1.621 8.407 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.896 2.627 7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.742 0.856 6.983 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.531 0.264 8.149 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.866 -0.551 6.713 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.435 0.283 6.616 1.00 0.00 H new ATOM 56 N GLU A 4 6.920 1.112 2.754 1.00 0.00 N ATOM 57 CA GLU A 4 7.167 0.551 1.431 1.00 0.00 C ATOM 58 C GLU A 4 6.288 -0.672 1.185 1.00 0.00 C ATOM 59 O GLU A 4 5.949 -0.983 0.043 1.00 0.00 O ATOM 60 CB GLU A 4 8.641 0.171 1.283 1.00 0.00 C ATOM 61 CG GLU A 4 9.050 -0.133 -0.149 1.00 0.00 C ATOM 62 CD GLU A 4 9.282 1.121 -0.968 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.519 2.189 -0.365 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.226 1.036 -2.213 1.00 0.00 O ATOM 0 H GLU A 4 7.614 0.857 3.456 1.00 0.00 H new ATOM 0 HA GLU A 4 6.918 1.310 0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.258 0.986 1.663 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.847 -0.701 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.960 -0.732 -0.143 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.275 -0.735 -0.624 1.00 0.00 H new ATOM 71 N LEU A 5 5.922 -1.361 2.262 1.00 0.00 N ATOM 72 CA LEU A 5 5.083 -2.550 2.159 1.00 0.00 C ATOM 73 C LEU A 5 3.596 -2.191 2.173 1.00 0.00 C ATOM 74 O LEU A 5 2.741 -3.070 2.273 1.00 0.00 O ATOM 75 CB LEU A 5 5.397 -3.518 3.298 1.00 0.00 C ATOM 76 CG LEU A 5 4.939 -3.040 4.670 1.00 0.00 C ATOM 77 CD1 LEU A 5 4.052 -4.080 5.337 1.00 0.00 C ATOM 78 CD2 LEU A 5 6.133 -2.706 5.552 1.00 0.00 C ATOM 0 H LEU A 5 6.193 -1.117 3.215 1.00 0.00 H new ATOM 0 HA LEU A 5 5.304 -3.030 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.926 -4.477 3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.473 -3.691 3.327 1.00 0.00 H new ATOM 0 HG LEU A 5 4.353 -2.131 4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.737 -3.716 6.315 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.174 -4.260 4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.608 -5.010 5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.782 -2.367 6.527 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.752 -3.594 5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.722 -1.917 5.084 1.00 0.00 H new ATOM 90 N ASP A 6 3.293 -0.899 2.068 1.00 0.00 N ATOM 91 CA ASP A 6 1.908 -0.436 2.067 1.00 0.00 C ATOM 92 C ASP A 6 1.317 -0.444 0.657 1.00 0.00 C ATOM 93 O ASP A 6 0.284 0.178 0.408 1.00 0.00 O ATOM 94 CB ASP A 6 1.821 0.971 2.658 1.00 0.00 C ATOM 95 CG ASP A 6 1.621 0.956 4.161 1.00 0.00 C ATOM 96 OD1 ASP A 6 2.121 0.018 4.817 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.963 1.881 4.682 1.00 0.00 O ATOM 0 H ASP A 6 3.986 -0.156 1.983 1.00 0.00 H new ATOM 0 HA ASP A 6 1.328 -1.124 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.733 1.519 2.421 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.996 1.508 2.190 1.00 0.00 H new ATOM 102 N LYS A 7 1.974 -1.146 -0.265 1.00 0.00 N ATOM 103 CA LYS A 7 1.507 -1.224 -1.641 1.00 0.00 C ATOM 104 C LYS A 7 0.228 -2.052 -1.753 1.00 0.00 C ATOM 105 O LYS A 7 -0.411 -2.082 -2.805 1.00 0.00 O ATOM 106 CB LYS A 7 2.599 -1.820 -2.529 1.00 0.00 C ATOM 107 CG LYS A 7 2.180 -1.990 -3.977 1.00 0.00 C ATOM 108 CD LYS A 7 3.358 -2.372 -4.859 1.00 0.00 C ATOM 109 CE LYS A 7 4.303 -1.199 -5.065 1.00 0.00 C ATOM 110 NZ LYS A 7 5.395 -1.528 -6.022 1.00 0.00 N ATOM 0 H LYS A 7 2.831 -1.668 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 7 1.279 -0.212 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.479 -1.179 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.892 -2.790 -2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.409 -2.758 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.739 -1.062 -4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.900 -3.202 -4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.993 -2.720 -5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.742 -0.341 -5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.735 -0.908 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.018 -0.703 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.947 -2.330 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.985 -1.781 -6.943 1.00 0.00 H new ATOM 124 N TRP A 8 -0.143 -2.722 -0.667 1.00 0.00 N ATOM 125 CA TRP A 8 -1.347 -3.546 -0.653 1.00 0.00 C ATOM 126 C TRP A 8 -2.605 -2.687 -0.758 1.00 0.00 C ATOM 127 O TRP A 8 -3.694 -3.195 -1.027 1.00 0.00 O ATOM 128 CB TRP A 8 -1.398 -4.394 0.619 1.00 0.00 C ATOM 129 CG TRP A 8 -1.506 -3.581 1.873 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.503 -2.893 2.493 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.684 -3.372 2.661 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.985 -2.269 3.618 1.00 0.00 N ATOM 133 CE2 TRP A 8 -2.321 -2.547 3.743 1.00 0.00 C ATOM 134 CE3 TRP A 8 -4.010 -3.801 2.556 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -3.236 -2.145 4.712 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -4.917 -3.400 3.519 1.00 0.00 C ATOM 137 CH2 TRP A 8 -4.527 -2.579 4.584 1.00 0.00 C ATOM 0 H TRP A 8 0.372 -2.711 0.214 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.310 -4.206 -1.520 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.249 -5.072 0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.501 -5.011 0.671 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.520 -2.846 2.149 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.437 -1.692 4.257 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.320 -4.434 1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.937 -1.513 5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.944 -3.726 3.449 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -5.260 -2.282 5.319 1.00 0.00 H new ATOM 148 N ALA A 9 -2.447 -1.387 -0.548 1.00 0.00 N ATOM 149 CA ALA A 9 -3.567 -0.456 -0.621 1.00 0.00 C ATOM 150 C ALA A 9 -3.785 0.036 -2.049 1.00 0.00 C ATOM 151 O ALA A 9 -4.878 0.481 -2.401 1.00 0.00 O ATOM 152 CB ALA A 9 -3.336 0.720 0.315 1.00 0.00 C ATOM 0 H ALA A 9 -1.552 -0.952 -0.325 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.467 -0.986 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.180 1.407 0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.241 0.357 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.422 1.240 0.028 1.00 0.00 H new ATOM 158 N SER A 10 -2.739 -0.042 -2.867 1.00 0.00 N ATOM 159 CA SER A 10 -2.820 0.400 -4.255 1.00 0.00 C ATOM 160 C SER A 10 -3.346 -0.709 -5.169 1.00 0.00 C ATOM 161 O SER A 10 -3.350 -0.562 -6.391 1.00 0.00 O ATOM 162 CB SER A 10 -1.445 0.864 -4.741 1.00 0.00 C ATOM 163 OG SER A 10 -1.555 2.024 -5.548 1.00 0.00 O ATOM 0 H SER A 10 -1.827 -0.407 -2.593 1.00 0.00 H new ATOM 0 HA SER A 10 -3.522 1.233 -4.297 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.804 1.072 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.968 0.066 -5.309 1.00 0.00 H new ATOM 0 HG SER A 10 -0.663 2.302 -5.845 1.00 0.00 H new ATOM 169 N LEU A 11 -3.790 -1.814 -4.575 1.00 0.00 N ATOM 170 CA LEU A 11 -4.318 -2.934 -5.349 1.00 0.00 C ATOM 171 C LEU A 11 -5.809 -2.759 -5.631 1.00 0.00 C ATOM 172 O LEU A 11 -6.423 -3.586 -6.305 1.00 0.00 O ATOM 173 CB LEU A 11 -4.081 -4.254 -4.611 1.00 0.00 C ATOM 174 CG LEU A 11 -2.781 -4.325 -3.809 1.00 0.00 C ATOM 175 CD1 LEU A 11 -2.724 -5.610 -2.998 1.00 0.00 C ATOM 176 CD2 LEU A 11 -1.578 -4.223 -4.735 1.00 0.00 C ATOM 0 H LEU A 11 -3.795 -1.958 -3.565 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.789 -2.956 -6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.917 -4.429 -3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.085 -5.065 -5.339 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.756 -3.482 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.792 -5.643 -2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.567 -5.642 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.772 -6.467 -3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.661 -4.275 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.598 -5.046 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.611 -3.275 -5.272 1.00 0.00 H new ATOM 188 N TRP A 12 -6.385 -1.679 -5.114 1.00 0.00 N ATOM 189 CA TRP A 12 -7.802 -1.399 -5.312 1.00 0.00 C ATOM 190 C TRP A 12 -8.037 0.093 -5.524 1.00 0.00 C ATOM 191 O TRP A 12 -9.090 0.623 -5.168 1.00 0.00 O ATOM 192 CB TRP A 12 -8.613 -1.891 -4.112 1.00 0.00 C ATOM 193 CG TRP A 12 -8.247 -1.210 -2.828 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.101 -1.383 -2.107 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.031 -0.249 -2.113 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.124 -0.588 -0.987 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.299 0.118 -0.968 1.00 0.00 C ATOM 198 CE3 TRP A 12 -10.282 0.338 -2.329 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.776 1.044 -0.044 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.754 1.257 -1.411 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.002 1.603 -0.281 1.00 0.00 C ATOM 0 H TRP A 12 -5.892 -0.983 -4.555 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.131 -1.930 -6.205 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.673 -1.733 -4.310 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.467 -2.965 -4.000 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.294 -2.048 -2.378 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.387 -0.532 -0.284 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.869 0.078 -3.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.199 1.311 0.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -11.719 1.716 -1.568 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.398 2.326 0.417 1.00 0.00 H new ATOM 212 N ASN A 13 -7.049 0.765 -6.105 1.00 0.00 N ATOM 213 CA ASN A 13 -7.147 2.197 -6.365 1.00 0.00 C ATOM 214 C ASN A 13 -8.192 2.484 -7.438 1.00 0.00 C ATOM 215 O ASN A 13 -8.111 1.868 -8.522 1.00 0.00 O ATOM 216 CB ASN A 13 -5.787 2.752 -6.795 1.00 0.00 C ATOM 217 CG ASN A 13 -5.094 3.512 -5.681 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.307 3.236 -4.500 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.260 4.476 -6.052 1.00 0.00 N ATOM 220 OXT ASN A 13 -9.084 3.322 -7.186 1.00 0.00 O ATOM 0 H ASN A 13 -6.171 0.341 -6.405 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.456 2.690 -5.443 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.149 1.931 -7.122 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.921 3.412 -7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.766 5.022 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.114 4.671 -7.043 1.00 0.00 H new TER 227 ASN A 13