USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 33:sc= 0.193 USER MOD Single : A 11 GLN : amide:sc= 0.444 K(o=0.44,f=-0.17) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -5.45! C(o=-5.5!,f=-5.8!) USER MOD Single : A 23 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -6.179 6.788 -2.339 1.00 0.00 N ATOM 2 CA SER A 10 -4.948 6.347 -2.975 1.00 0.00 C ATOM 3 C SER A 10 -3.703 6.436 -2.059 1.00 0.00 C ATOM 4 O SER A 10 -2.738 5.746 -2.305 1.00 0.00 O ATOM 5 CB SER A 10 -4.730 7.124 -4.261 1.00 0.00 C ATOM 6 OG SER A 10 -5.887 7.037 -5.091 1.00 0.00 O ATOM 0 HA SER A 10 -5.071 5.287 -3.196 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.515 8.168 -4.032 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.863 6.729 -4.791 1.00 0.00 H new ATOM 0 HG SER A 10 -6.689 6.986 -4.530 1.00 0.00 H new ATOM 12 N GLN A 11 -3.771 7.229 -0.979 1.00 0.00 N ATOM 13 CA GLN A 11 -2.625 7.416 -0.046 1.00 0.00 C ATOM 14 C GLN A 11 -2.127 6.072 0.526 1.00 0.00 C ATOM 15 O GLN A 11 -0.921 5.827 0.628 1.00 0.00 O ATOM 16 CB GLN A 11 -3.017 8.321 1.152 1.00 0.00 C ATOM 17 CG GLN A 11 -4.034 7.672 2.098 1.00 0.00 C ATOM 18 CD GLN A 11 -4.315 8.431 3.355 1.00 0.00 C ATOM 19 OE1 GLN A 11 -4.233 9.662 3.398 1.00 0.00 O ATOM 20 NE2 GLN A 11 -4.664 7.707 4.385 1.00 0.00 N ATOM 0 H GLN A 11 -4.605 7.757 -0.721 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.833 7.884 -0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.119 8.575 1.715 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.430 9.255 0.772 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.971 7.536 1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.673 6.679 2.366 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.718 6.692 4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.883 8.157 5.274 1.00 0.00 H new ATOM 29 N ASP A 12 -3.071 5.187 0.830 1.00 0.00 N ATOM 30 CA ASP A 12 -2.789 3.943 1.527 1.00 0.00 C ATOM 31 C ASP A 12 -2.033 3.033 0.610 1.00 0.00 C ATOM 32 O ASP A 12 -1.085 2.338 1.007 1.00 0.00 O ATOM 33 CB ASP A 12 -4.100 3.275 1.968 1.00 0.00 C ATOM 34 CG ASP A 12 -5.059 4.232 2.658 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.739 4.724 3.771 1.00 0.00 O ATOM 36 OD2 ASP A 12 -6.165 4.480 2.096 1.00 0.00 O ATOM 0 H ASP A 12 -4.056 5.316 0.598 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.191 4.149 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.592 2.844 1.096 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.871 2.451 2.644 1.00 0.00 H new ATOM 41 N TYR A 13 -2.420 3.109 -0.629 1.00 0.00 N ATOM 42 CA TYR A 13 -1.844 2.344 -1.684 1.00 0.00 C ATOM 43 C TYR A 13 -0.513 2.911 -2.067 1.00 0.00 C ATOM 44 O TYR A 13 0.431 2.189 -2.285 1.00 0.00 O ATOM 45 CB TYR A 13 -2.774 2.394 -2.880 1.00 0.00 C ATOM 46 CG TYR A 13 -2.238 1.719 -4.116 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.424 0.369 -4.292 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.559 2.436 -5.115 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.967 -0.275 -5.418 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.095 1.797 -6.239 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.306 0.436 -6.389 1.00 0.00 C ATOM 52 OH TYR A 13 -0.856 -0.215 -7.518 1.00 0.00 O ATOM 0 H TYR A 13 -3.170 3.727 -0.938 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.705 1.315 -1.354 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.721 1.927 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.988 3.437 -3.115 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.939 -0.198 -3.531 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.401 3.498 -4.998 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.127 -1.336 -5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.569 2.352 -7.001 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.410 0.426 -8.110 1.00 0.00 H new ATOM 62 N LEU A 14 -0.459 4.200 -2.136 1.00 0.00 N ATOM 63 CA LEU A 14 0.692 4.916 -2.592 1.00 0.00 C ATOM 64 C LEU A 14 1.849 4.730 -1.636 1.00 0.00 C ATOM 65 O LEU A 14 2.989 4.503 -2.046 1.00 0.00 O ATOM 66 CB LEU A 14 0.327 6.362 -2.703 1.00 0.00 C ATOM 67 CG LEU A 14 1.158 7.202 -3.648 1.00 0.00 C ATOM 68 CD1 LEU A 14 0.950 6.705 -5.061 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.768 8.658 -3.537 1.00 0.00 C ATOM 0 H LEU A 14 -1.236 4.804 -1.869 1.00 0.00 H new ATOM 0 HA LEU A 14 1.007 4.536 -3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.715 6.427 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.389 6.806 -1.709 1.00 0.00 H new ATOM 0 HG LEU A 14 2.212 7.113 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.545 7.305 -5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.259 5.662 -5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.104 6.789 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.374 9.250 -4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.285 8.773 -3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.934 9.002 -2.516 1.00 0.00 H new ATOM 81 N SER A 15 1.563 4.826 -0.373 1.00 0.00 N ATOM 82 CA SER A 15 2.576 4.574 0.626 1.00 0.00 C ATOM 83 C SER A 15 2.991 3.088 0.583 1.00 0.00 C ATOM 84 O SER A 15 4.189 2.758 0.705 1.00 0.00 O ATOM 85 CB SER A 15 2.076 4.973 2.028 1.00 0.00 C ATOM 86 OG SER A 15 3.087 4.779 3.016 1.00 0.00 O ATOM 0 H SER A 15 0.645 5.075 -0.004 1.00 0.00 H new ATOM 0 HA SER A 15 3.451 5.186 0.406 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.767 6.018 2.022 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.197 4.382 2.284 1.00 0.00 H new ATOM 0 HG SER A 15 2.741 5.042 3.894 1.00 0.00 H new ATOM 92 N ASP A 16 2.011 2.217 0.338 1.00 0.00 N ATOM 93 CA ASP A 16 2.221 0.763 0.321 1.00 0.00 C ATOM 94 C ASP A 16 3.131 0.362 -0.784 1.00 0.00 C ATOM 95 O ASP A 16 4.211 -0.185 -0.572 1.00 0.00 O ATOM 96 CB ASP A 16 0.928 0.031 0.040 1.00 0.00 C ATOM 97 CG ASP A 16 1.010 -1.446 0.323 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.806 -1.852 1.497 1.00 0.00 O ATOM 99 OD2 ASP A 16 1.241 -2.231 -0.624 1.00 0.00 O ATOM 0 H ASP A 16 1.049 2.496 0.146 1.00 0.00 H new ATOM 0 HA ASP A 16 2.632 0.512 1.299 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.132 0.467 0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.653 0.180 -1.004 1.00 0.00 H new ATOM 104 N HIS A 17 2.700 0.652 -1.973 1.00 0.00 N ATOM 105 CA HIS A 17 3.362 0.156 -3.108 1.00 0.00 C ATOM 106 C HIS A 17 4.734 0.771 -3.257 1.00 0.00 C ATOM 107 O HIS A 17 5.599 0.171 -3.814 1.00 0.00 O ATOM 108 CB HIS A 17 2.525 0.272 -4.395 1.00 0.00 C ATOM 109 CG HIS A 17 2.463 1.626 -5.030 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.309 1.817 -6.367 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.540 2.855 -4.491 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.300 3.113 -6.599 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.435 3.796 -5.489 1.00 0.00 N ATOM 0 H HIS A 17 1.886 1.235 -2.168 1.00 0.00 H new ATOM 0 HA HIS A 17 3.499 -0.913 -2.946 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.925 -0.430 -5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.507 -0.047 -4.170 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.216 1.083 -7.069 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.665 3.070 -3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.195 3.556 -7.578 1.00 0.00 H new ATOM 121 N LEU A 18 4.904 1.986 -2.743 1.00 0.00 N ATOM 122 CA LEU A 18 6.170 2.648 -2.796 1.00 0.00 C ATOM 123 C LEU A 18 7.159 1.948 -1.883 1.00 0.00 C ATOM 124 O LEU A 18 8.293 1.661 -2.299 1.00 0.00 O ATOM 125 CB LEU A 18 5.996 4.141 -2.437 1.00 0.00 C ATOM 126 CG LEU A 18 7.243 5.060 -2.420 1.00 0.00 C ATOM 127 CD1 LEU A 18 8.075 4.809 -1.189 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.085 4.856 -3.671 1.00 0.00 C ATOM 0 H LEU A 18 4.166 2.521 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 18 6.572 2.600 -3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.282 4.568 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.537 4.191 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 18 6.896 6.093 -2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.945 5.465 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.478 5.010 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.404 3.770 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.955 5.512 -3.635 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.415 3.819 -3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.489 5.091 -4.553 1.00 0.00 H new ATOM 140 N TRP A 19 6.732 1.644 -0.647 1.00 0.00 N ATOM 141 CA TRP A 19 7.634 1.023 0.307 1.00 0.00 C ATOM 142 C TRP A 19 8.066 -0.307 -0.269 1.00 0.00 C ATOM 143 O TRP A 19 9.243 -0.691 -0.237 1.00 0.00 O ATOM 144 CB TRP A 19 6.974 0.862 1.743 1.00 0.00 C ATOM 145 CG TRP A 19 6.309 -0.469 2.071 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.995 -0.690 2.186 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.943 -1.737 2.332 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.749 -2.009 2.461 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.935 -2.667 2.560 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.253 -2.160 2.373 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.208 -4.000 2.827 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.522 -3.479 2.640 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.504 -4.381 2.862 1.00 0.00 C ATOM 0 H TRP A 19 5.789 1.817 -0.300 1.00 0.00 H new ATOM 0 HA TRP A 19 8.503 1.663 0.462 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.747 1.044 2.490 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.227 1.648 1.859 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.233 0.067 2.077 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.826 -2.429 2.573 1.00 0.00 H new ATOM 0 HE3 TRP A 19 9.059 -1.462 2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.412 -4.709 3.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.548 -3.815 2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.747 -5.413 3.068 1.00 0.00 H new ATOM 164 N ARG A 20 7.105 -0.987 -0.818 1.00 0.00 N ATOM 165 CA ARG A 20 7.287 -2.263 -1.359 1.00 0.00 C ATOM 166 C ARG A 20 8.085 -2.221 -2.672 1.00 0.00 C ATOM 167 O ARG A 20 8.796 -3.137 -2.983 1.00 0.00 O ATOM 168 CB ARG A 20 5.942 -2.910 -1.487 1.00 0.00 C ATOM 169 CG ARG A 20 5.984 -4.391 -1.641 1.00 0.00 C ATOM 170 CD ARG A 20 4.856 -5.003 -0.847 1.00 0.00 C ATOM 171 NE ARG A 20 3.547 -4.425 -1.198 1.00 0.00 N ATOM 172 CZ ARG A 20 2.612 -5.023 -1.935 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.853 -6.190 -2.526 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.438 -4.441 -2.078 1.00 0.00 N ATOM 0 H ARG A 20 6.149 -0.641 -0.895 1.00 0.00 H new ATOM 0 HA ARG A 20 7.899 -2.874 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.349 -2.665 -0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.427 -2.482 -2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.894 -4.662 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.942 -4.778 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.834 -6.079 -1.021 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.042 -4.856 0.217 1.00 0.00 H new ATOM 0 HE ARG A 20 3.339 -3.490 -0.848 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.763 -6.638 -2.418 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.128 -6.637 -3.087 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.255 -3.544 -1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.713 -4.887 -2.639 1.00 0.00 H new ATOM 188 N ALA A 21 7.977 -1.128 -3.406 1.00 0.00 N ATOM 189 CA ALA A 21 8.701 -0.942 -4.662 1.00 0.00 C ATOM 190 C ALA A 21 10.193 -0.831 -4.396 1.00 0.00 C ATOM 191 O ALA A 21 11.020 -1.307 -5.185 1.00 0.00 O ATOM 192 CB ALA A 21 8.193 0.304 -5.414 1.00 0.00 C ATOM 0 H ALA A 21 7.384 -0.338 -3.151 1.00 0.00 H new ATOM 0 HA ALA A 21 8.520 -1.812 -5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.749 0.419 -6.345 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.132 0.187 -5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.338 1.188 -4.793 1.00 0.00 H new ATOM 198 N LEU A 22 10.534 -0.221 -3.276 1.00 0.00 N ATOM 199 CA LEU A 22 11.923 -0.046 -2.907 1.00 0.00 C ATOM 200 C LEU A 22 12.459 -1.327 -2.259 1.00 0.00 C ATOM 201 O LEU A 22 13.641 -1.664 -2.394 1.00 0.00 O ATOM 202 CB LEU A 22 12.062 1.191 -1.982 1.00 0.00 C ATOM 203 CG LEU A 22 11.761 1.036 -0.484 1.00 0.00 C ATOM 204 CD1 LEU A 22 13.030 0.717 0.297 1.00 0.00 C ATOM 205 CD2 LEU A 22 11.083 2.271 0.076 1.00 0.00 C ATOM 0 H LEU A 22 9.866 0.161 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 22 12.527 0.139 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.083 1.560 -2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.405 1.969 -2.371 1.00 0.00 H new ATOM 0 HG LEU A 22 11.072 0.199 -0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.789 0.612 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.460 -0.215 -0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.750 1.525 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.884 2.127 1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.733 3.135 -0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.143 2.440 -0.449 1.00 0.00 H new ATOM 217 N ASN A 23 11.585 -2.051 -1.580 1.00 0.00 N ATOM 218 CA ASN A 23 11.986 -3.294 -0.910 1.00 0.00 C ATOM 219 C ASN A 23 11.926 -4.502 -1.804 1.00 0.00 C ATOM 220 O ASN A 23 12.609 -5.498 -1.555 1.00 0.00 O ATOM 221 CB ASN A 23 11.219 -3.552 0.397 1.00 0.00 C ATOM 222 CG ASN A 23 11.742 -2.716 1.542 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.635 -3.139 2.272 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.228 -1.529 1.696 1.00 0.00 N ATOM 0 H ASN A 23 10.600 -1.809 -1.474 1.00 0.00 H new ATOM 0 HA ASN A 23 13.033 -3.134 -0.651 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.162 -3.335 0.244 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.293 -4.608 0.657 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.566 -0.920 2.441 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.487 -1.209 1.072 1.00 0.00 H new ATOM 231 N ALA A 24 11.133 -4.436 -2.824 1.00 0.00 N ATOM 232 CA ALA A 24 10.985 -5.541 -3.735 1.00 0.00 C ATOM 233 C ALA A 24 11.173 -5.064 -5.156 1.00 0.00 C ATOM 234 O ALA A 24 10.189 -4.768 -5.843 1.00 0.00 O ATOM 235 CB ALA A 24 9.630 -6.225 -3.550 1.00 0.00 C ATOM 236 OXT ALA A 24 12.330 -4.964 -5.597 1.00 0.00 O ATOM 0 H ALA A 24 10.567 -3.619 -3.055 1.00 0.00 H new ATOM 0 HA ALA A 24 11.753 -6.283 -3.517 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.543 -7.056 -4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.548 -6.600 -2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.831 -5.507 -3.738 1.00 0.00 H new TER 242 ALA A 24