USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 TRP N :NH3+ -164:sc= -0.0631 (180deg=-0.0756) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.46 K(o=0.46,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.194 K(o=-0.19,f=-1.5) USER MOD Single : A 9 HIS : no HD1:sc= -1.04 K(o=-1,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.631 0.977 -1.302 1.00 0.00 N ATOM 2 CA TRP A 1 2.813 1.390 -0.144 1.00 0.00 C ATOM 3 C TRP A 1 1.692 2.342 -0.558 1.00 0.00 C ATOM 4 O TRP A 1 0.807 2.622 0.248 1.00 0.00 O ATOM 5 CB TRP A 1 3.684 2.061 0.921 1.00 0.00 C ATOM 6 CG TRP A 1 4.225 3.409 0.562 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.409 3.656 -0.040 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.583 4.715 0.713 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.553 5.012 -0.249 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.451 5.714 0.190 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.352 5.147 1.241 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.113 7.073 0.193 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.005 6.505 1.251 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.881 7.468 0.730 1.00 0.00 C ATOM 0 H1 TRP A 1 4.196 0.142 -1.048 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.008 0.743 -2.101 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.266 1.755 -1.574 1.00 0.00 H new ATOM 0 HA TRP A 1 2.364 0.488 0.271 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.099 2.157 1.835 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.522 1.402 1.147 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.134 2.905 -0.316 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.374 5.442 -0.676 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.663 4.420 1.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.793 7.807 -0.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.055 6.812 1.663 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.606 8.512 0.743 1.00 0.00 H new ATOM 27 N TYR A 2 1.707 2.847 -1.797 1.00 0.00 N ATOM 28 CA TYR A 2 0.769 3.874 -2.238 1.00 0.00 C ATOM 29 C TYR A 2 -0.724 3.568 -2.150 1.00 0.00 C ATOM 30 O TYR A 2 -1.546 4.474 -2.293 1.00 0.00 O ATOM 31 CB TYR A 2 1.165 4.459 -3.595 1.00 0.00 C ATOM 32 CG TYR A 2 2.317 5.440 -3.525 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.588 5.071 -3.988 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.105 6.724 -2.994 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.653 5.983 -3.920 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.163 7.639 -2.925 1.00 0.00 C ATOM 37 CZ TYR A 2 4.441 7.270 -3.388 1.00 0.00 C ATOM 38 OH TYR A 2 5.472 8.159 -3.321 1.00 0.00 O ATOM 0 H TYR A 2 2.368 2.554 -2.516 1.00 0.00 H new ATOM 0 HA TYR A 2 0.881 4.637 -1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.434 3.644 -4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.300 4.959 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.748 4.084 -4.397 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.125 7.005 -2.639 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.633 5.699 -4.275 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.999 8.626 -2.518 1.00 0.00 H new ATOM 0 HH TYR A 2 5.154 8.999 -2.929 1.00 0.00 H new ATOM 48 N HIS A 3 -1.095 2.308 -1.911 1.00 0.00 N ATOM 49 CA HIS A 3 -2.491 1.938 -1.715 1.00 0.00 C ATOM 50 C HIS A 3 -3.000 2.450 -0.369 1.00 0.00 C ATOM 51 O HIS A 3 -4.209 2.533 -0.164 1.00 0.00 O ATOM 52 CB HIS A 3 -2.634 0.420 -1.811 1.00 0.00 C ATOM 53 CG HIS A 3 -1.736 -0.335 -0.865 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.344 -0.414 -0.970 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.150 -1.074 0.204 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.045 -1.202 0.044 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.014 -1.612 0.767 1.00 0.00 N ATOM 0 H HIS A 3 -0.442 1.527 -1.849 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.097 2.399 -2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.670 0.148 -1.609 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.416 0.107 -2.832 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.167 -1.210 0.542 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.070 -1.471 0.252 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.981 -2.216 1.588 1.00 0.00 H new ATOM 65 N ARG A 4 -2.081 2.790 0.541 1.00 0.00 N ATOM 66 CA ARG A 4 -2.401 3.357 1.844 1.00 0.00 C ATOM 67 C ARG A 4 -2.384 4.886 1.823 1.00 0.00 C ATOM 68 O ARG A 4 -2.593 5.513 2.859 1.00 0.00 O ATOM 69 CB ARG A 4 -1.430 2.832 2.906 1.00 0.00 C ATOM 70 CG ARG A 4 -1.530 1.311 3.032 1.00 0.00 C ATOM 71 CD ARG A 4 -0.577 0.801 4.116 1.00 0.00 C ATOM 72 NE ARG A 4 -0.948 1.314 5.444 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.159 2.061 6.222 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.065 2.413 5.838 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.601 2.467 7.409 1.00 0.00 N ATOM 0 H ARG A 4 -1.080 2.675 0.385 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.414 3.043 2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.410 3.113 2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.650 3.296 3.867 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.554 1.027 3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.288 0.844 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.589 -0.289 4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.442 1.106 3.879 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.876 1.082 5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.421 2.112 4.931 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.647 2.984 6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.537 2.208 7.721 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.004 3.037 8.008 1.00 0.00 H new ATOM 89 N LEU A 5 -2.137 5.497 0.661 1.00 0.00 N ATOM 90 CA LEU A 5 -2.028 6.943 0.559 1.00 0.00 C ATOM 91 C LEU A 5 -3.315 7.621 1.019 1.00 0.00 C ATOM 92 O LEU A 5 -3.277 8.696 1.611 1.00 0.00 O ATOM 93 CB LEU A 5 -1.720 7.295 -0.900 1.00 0.00 C ATOM 94 CG LEU A 5 -1.564 8.800 -1.114 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.251 9.291 -0.505 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.560 9.091 -2.608 1.00 0.00 C ATOM 0 H LEU A 5 -2.009 5.004 -0.223 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.228 7.301 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.804 6.790 -1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.520 6.921 -1.538 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.393 9.316 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.154 10.365 -0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.246 9.082 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.585 8.777 -0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.449 10.163 -2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.729 8.565 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.499 8.753 -3.047 1.00 0.00 H new ATOM 108 N SER A 6 -4.466 6.993 0.751 1.00 0.00 N ATOM 109 CA SER A 6 -5.756 7.547 1.133 1.00 0.00 C ATOM 110 C SER A 6 -5.921 7.564 2.651 1.00 0.00 C ATOM 111 O SER A 6 -6.705 8.358 3.171 1.00 0.00 O ATOM 112 CB SER A 6 -6.866 6.720 0.486 1.00 0.00 C ATOM 113 OG SER A 6 -8.130 7.262 0.812 1.00 0.00 O ATOM 0 H SER A 6 -4.523 6.096 0.268 1.00 0.00 H new ATOM 0 HA SER A 6 -5.815 8.578 0.784 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.736 6.706 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.806 5.687 0.827 1.00 0.00 H new ATOM 0 HG SER A 6 -8.834 6.726 0.391 1.00 0.00 H new ATOM 119 N HIS A 7 -5.196 6.701 3.370 1.00 0.00 N ATOM 120 CA HIS A 7 -5.276 6.637 4.820 1.00 0.00 C ATOM 121 C HIS A 7 -4.476 7.771 5.451 1.00 0.00 C ATOM 122 O HIS A 7 -4.821 8.236 6.537 1.00 0.00 O ATOM 123 CB HIS A 7 -4.759 5.279 5.302 1.00 0.00 C ATOM 124 CG HIS A 7 -5.541 4.121 4.742 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.588 3.752 3.394 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.290 3.246 5.476 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.381 2.670 3.351 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.811 2.339 4.582 1.00 0.00 N ATOM 0 H HIS A 7 -4.543 6.034 2.960 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.316 6.749 5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.712 5.174 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.800 5.246 6.391 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.443 3.263 6.545 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.639 2.136 2.448 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.418 1.552 4.813 1.00 0.00 H new ATOM 136 N LEU A 8 -3.410 8.219 4.780 1.00 0.00 N ATOM 137 CA LEU A 8 -2.607 9.334 5.259 1.00 0.00 C ATOM 138 C LEU A 8 -3.294 10.655 4.929 1.00 0.00 C ATOM 139 O LEU A 8 -3.394 11.527 5.791 1.00 0.00 O ATOM 140 CB LEU A 8 -1.225 9.310 4.601 1.00 0.00 C ATOM 141 CG LEU A 8 -0.251 8.342 5.279 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.603 6.880 5.015 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.146 8.608 4.731 1.00 0.00 C ATOM 0 H LEU A 8 -3.087 7.819 3.899 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.497 9.241 6.339 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.334 9.031 3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.802 10.314 4.622 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.306 8.509 6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.118 6.236 5.518 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.603 6.672 5.396 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.576 6.687 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.857 7.928 5.201 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.150 8.449 3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.431 9.638 4.947 1.00 0.00 H new ATOM 155 N HIS A 9 -3.777 10.815 3.695 1.00 0.00 N ATOM 156 CA HIS A 9 -4.415 12.056 3.280 1.00 0.00 C ATOM 157 C HIS A 9 -5.764 12.266 3.973 1.00 0.00 C ATOM 158 O HIS A 9 -6.217 13.404 4.092 1.00 0.00 O ATOM 159 CB HIS A 9 -4.550 12.077 1.758 1.00 0.00 C ATOM 160 CG HIS A 9 -3.247 12.424 1.080 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.030 11.761 1.272 1.00 0.00 N ATOM 162 CD2 HIS A 9 -3.077 13.418 0.160 1.00 0.00 C ATOM 163 CE1 HIS A 9 -1.151 12.397 0.481 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.748 13.391 -0.200 1.00 0.00 N ATOM 0 H HIS A 9 -3.736 10.099 2.970 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.784 12.890 3.587 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.891 11.102 1.411 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.312 12.802 1.472 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.835 14.092 -0.212 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.104 12.144 0.402 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.295 14.016 -0.867 1.00 0.00 H new