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+ -165:sc= -0.0544 (180deg=-0.0708) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.529 K(o=0.53,f=-2.8!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.152 K(o=-0.15,f=-1.1) USER MOD Single : A 9 HIS : no HD1:sc= -0.928 X(o=-0.93,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.368 0.380 -0.989 1.00 0.00 N ATOM 2 CA TRP A 1 2.565 0.892 0.139 1.00 0.00 C ATOM 3 C TRP A 1 1.520 1.902 -0.334 1.00 0.00 C ATOM 4 O TRP A 1 0.648 2.283 0.447 1.00 0.00 O ATOM 5 CB TRP A 1 3.470 1.554 1.181 1.00 0.00 C ATOM 6 CG TRP A 1 4.108 2.845 0.765 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.314 2.976 0.175 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.554 4.196 0.835 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.557 4.308 -0.102 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.502 5.106 0.287 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.350 4.739 1.320 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.261 6.482 0.221 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.101 6.118 1.254 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.054 6.992 0.709 1.00 0.00 C ATOM 0 H1 TRP A 1 3.884 -0.472 -0.690 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.740 0.143 -1.783 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.047 1.108 -1.290 1.00 0.00 H new ATOM 0 HA TRP A 1 2.051 0.042 0.587 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.884 1.734 2.082 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.258 0.851 1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.988 2.162 -0.047 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.410 4.657 -0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.606 4.084 1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.001 7.145 -0.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.166 6.511 1.626 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.856 8.053 0.667 1.00 0.00 H new ATOM 27 N TYR A 2 1.584 2.344 -1.597 1.00 0.00 N ATOM 28 CA TYR A 2 0.718 3.401 -2.100 1.00 0.00 C ATOM 29 C TYR A 2 -0.794 3.198 -2.002 1.00 0.00 C ATOM 30 O TYR A 2 -1.551 4.146 -2.194 1.00 0.00 O ATOM 31 CB TYR A 2 1.159 3.881 -3.487 1.00 0.00 C ATOM 32 CG TYR A 2 2.380 4.773 -3.470 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.610 4.287 -3.935 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.274 6.085 -2.988 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.742 5.115 -3.917 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.403 6.917 -2.967 1.00 0.00 C ATOM 37 CZ TYR A 2 4.645 6.435 -3.431 1.00 0.00 C ATOM 38 OH TYR A 2 5.745 7.236 -3.406 1.00 0.00 O ATOM 0 H TYR A 2 2.236 1.977 -2.290 1.00 0.00 H new ATOM 0 HA TYR A 2 0.874 4.200 -1.375 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.365 3.012 -4.112 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.334 4.420 -3.953 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.686 3.276 -4.307 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.323 6.455 -2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.689 4.741 -4.276 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.321 7.928 -2.595 1.00 0.00 H new ATOM 0 HH TYR A 2 5.503 8.113 -3.043 1.00 0.00 H new ATOM 48 N HIS A 3 -1.245 1.977 -1.703 1.00 0.00 N ATOM 49 CA HIS A 3 -2.663 1.706 -1.505 1.00 0.00 C ATOM 50 C HIS A 3 -3.145 2.308 -0.182 1.00 0.00 C ATOM 51 O HIS A 3 -4.345 2.493 0.016 1.00 0.00 O ATOM 52 CB HIS A 3 -2.898 0.197 -1.531 1.00 0.00 C ATOM 53 CG HIS A 3 -2.054 -0.563 -0.537 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.669 -0.715 -0.601 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.531 -1.243 0.548 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.344 -1.481 0.451 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.440 -1.813 1.158 1.00 0.00 N ATOM 0 H HIS A 3 -0.643 1.161 -1.593 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.234 2.169 -2.310 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.950 -0.002 -1.329 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.690 -0.178 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.561 -1.318 0.863 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.661 -1.790 0.697 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.458 -2.388 2.000 1.00 0.00 H new ATOM 65 N ARG A 4 -2.208 2.612 0.722 1.00 0.00 N ATOM 66 CA ARG A 4 -2.495 3.248 2.000 1.00 0.00 C ATOM 67 C ARG A 4 -2.410 4.767 1.914 1.00 0.00 C ATOM 68 O ARG A 4 -2.638 5.450 2.910 1.00 0.00 O ATOM 69 CB ARG A 4 -1.529 2.729 3.067 1.00 0.00 C ATOM 70 CG ARG A 4 -1.654 1.214 3.236 1.00 0.00 C ATOM 71 CD ARG A 4 -0.715 0.714 4.334 1.00 0.00 C ATOM 72 NE ARG A 4 -1.078 1.269 5.644 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.275 2.023 6.403 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.956 2.339 6.005 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.709 2.468 7.578 1.00 0.00 N ATOM 0 H ARG A 4 -1.217 2.418 0.579 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.519 2.992 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.506 2.984 2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.734 3.222 4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.683 0.954 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.418 0.717 2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.750 -0.375 4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.311 0.991 4.091 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.011 1.065 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.303 2.005 5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.552 2.915 6.599 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.649 2.234 7.896 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.102 3.043 8.161 1.00 0.00 H new ATOM 89 N LEU A 5 -2.084 5.310 0.738 1.00 0.00 N ATOM 90 CA LEU A 5 -1.914 6.745 0.569 1.00 0.00 C ATOM 91 C LEU A 5 -3.196 7.495 0.924 1.00 0.00 C ATOM 92 O LEU A 5 -3.146 8.606 1.445 1.00 0.00 O ATOM 93 CB LEU A 5 -1.520 7.014 -0.888 1.00 0.00 C ATOM 94 CG LEU A 5 -1.304 8.502 -1.167 1.00 0.00 C ATOM 95 CD1 LEU A 5 0.006 8.974 -0.547 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.246 8.723 -2.673 1.00 0.00 C ATOM 0 H LEU A 5 -1.933 4.768 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.133 7.102 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.607 6.467 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.298 6.632 -1.549 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.128 9.067 -0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.145 10.035 -0.754 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.024 8.816 0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.835 8.409 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.092 9.782 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.421 8.148 -3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.183 8.398 -3.125 1.00 0.00 H new ATOM 108 N SER A 6 -4.352 6.880 0.647 1.00 0.00 N ATOM 109 CA SER A 6 -5.641 7.487 0.936 1.00 0.00 C ATOM 110 C SER A 6 -5.846 7.656 2.443 1.00 0.00 C ATOM 111 O SER A 6 -6.593 8.539 2.863 1.00 0.00 O ATOM 112 CB SER A 6 -6.744 6.610 0.338 1.00 0.00 C ATOM 113 OG SER A 6 -8.014 7.160 0.615 1.00 0.00 O ATOM 0 H SER A 6 -4.412 5.956 0.220 1.00 0.00 H new ATOM 0 HA SER A 6 -5.677 8.481 0.490 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.605 6.524 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.679 5.603 0.749 1.00 0.00 H new ATOM 0 HG SER A 6 -8.709 6.590 0.225 1.00 0.00 H new ATOM 119 N HIS A 7 -5.193 6.825 3.261 1.00 0.00 N ATOM 120 CA HIS A 7 -5.318 6.908 4.708 1.00 0.00 C ATOM 121 C HIS A 7 -4.488 8.066 5.251 1.00 0.00 C ATOM 122 O HIS A 7 -4.900 8.721 6.209 1.00 0.00 O ATOM 123 CB HIS A 7 -4.875 5.590 5.342 1.00 0.00 C ATOM 124 CG HIS A 7 -5.694 4.417 4.875 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.709 3.910 3.574 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.515 3.663 5.664 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.564 2.875 3.609 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.057 2.700 4.846 1.00 0.00 N ATOM 0 H HIS A 7 -4.570 6.085 2.937 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.362 7.090 4.962 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.826 5.412 5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.948 5.670 6.427 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.701 3.796 6.719 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.821 2.265 2.756 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.719 1.978 5.130 1.00 0.00 H new ATOM 136 N LEU A 8 -3.324 8.327 4.650 1.00 0.00 N ATOM 137 CA LEU A 8 -2.460 9.417 5.080 1.00 0.00 C ATOM 138 C LEU A 8 -3.089 10.750 4.682 1.00 0.00 C ATOM 139 O LEU A 8 -3.130 11.682 5.480 1.00 0.00 O ATOM 140 CB LEU A 8 -1.089 9.290 4.408 1.00 0.00 C ATOM 141 CG LEU A 8 -0.156 8.318 5.133 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.589 6.862 4.970 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.238 8.477 4.531 1.00 0.00 C ATOM 0 H LEU A 8 -2.962 7.792 3.861 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.340 9.372 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.224 8.956 3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.619 10.273 4.365 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.178 8.551 6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.106 6.214 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.591 6.733 5.378 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.591 6.599 3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.929 7.796 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.203 8.246 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.579 9.503 4.669 1.00 0.00 H new ATOM 155 N HIS A 9 -3.585 10.846 3.442 1.00 0.00 N ATOM 156 CA HIS A 9 -4.200 12.072 2.955 1.00 0.00 C ATOM 157 C HIS A 9 -5.574 12.323 3.581 1.00 0.00 C ATOM 158 O HIS A 9 -6.097 13.432 3.494 1.00 0.00 O ATOM 159 CB HIS A 9 -4.265 12.034 1.427 1.00 0.00 C ATOM 160 CG HIS A 9 -2.920 12.304 0.798 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.741 11.614 1.082 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.667 13.243 -0.161 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.804 12.168 0.296 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.328 13.146 -0.458 1.00 0.00 N ATOM 0 H HIS A 9 -3.569 10.085 2.763 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.580 12.915 3.261 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.627 11.058 1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.985 12.774 1.076 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.379 13.927 -0.600 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.233 11.867 0.274 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.821 13.718 -1.134 1.00 0.00 H new