USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 66 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 Set 1.1: A 3 TYR OH : rot 78:sc= 0.27 USER MOD Set 1.2: A 7 HIS : no HE2:sc= -0.741 K(o=-0.47,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N TYR A 3 0.333 -5.315 1.194 1.00 0.00 N ATOM 35 CA TYR A 3 0.840 -4.284 2.083 1.00 0.00 C ATOM 36 C TYR A 3 0.911 -2.932 1.370 1.00 0.00 C ATOM 37 O TYR A 3 0.947 -1.886 2.018 1.00 0.00 O ATOM 38 CB TYR A 3 2.256 -4.719 2.468 1.00 0.00 C ATOM 39 CG TYR A 3 3.150 -3.574 2.946 1.00 0.00 C ATOM 40 CD1 TYR A 3 3.879 -2.839 2.033 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.229 -3.275 4.292 1.00 0.00 C ATOM 42 CE1 TYR A 3 4.720 -1.761 2.483 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.071 -2.197 4.742 1.00 0.00 C ATOM 44 CZ TYR A 3 4.775 -1.493 3.816 1.00 0.00 C ATOM 45 OH TYR A 3 5.570 -0.475 4.241 1.00 0.00 O ATOM 0 HA TYR A 3 0.188 -4.168 2.949 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.193 -5.470 3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.725 -5.197 1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.818 -3.073 0.980 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.659 -3.850 5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.294 -1.178 1.778 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.142 -1.953 5.792 1.00 0.00 H new ATOM 0 HH TYR A 3 5.124 0.381 4.071 1.00 0.00 H new ATOM 55 N TRP A 4 0.930 -2.996 0.047 1.00 0.00 N ATOM 56 CA TRP A 4 0.996 -1.790 -0.760 1.00 0.00 C ATOM 57 C TRP A 4 -0.146 -0.869 -0.327 1.00 0.00 C ATOM 58 O TRP A 4 -0.034 0.353 -0.424 1.00 0.00 O ATOM 59 CB TRP A 4 0.961 -2.126 -2.252 1.00 0.00 C ATOM 60 CG TRP A 4 2.104 -1.506 -3.057 1.00 0.00 C ATOM 61 CD1 TRP A 4 2.019 -0.686 -4.114 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.517 -1.689 -2.826 1.00 0.00 C ATOM 63 NE1 TRP A 4 3.269 -0.329 -4.579 1.00 0.00 N ATOM 64 CE2 TRP A 4 4.208 -0.959 -3.771 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.188 -2.447 -1.850 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.606 -0.914 -3.833 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.585 -2.392 -1.926 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.296 -1.662 -2.871 1.00 0.00 C ATOM 0 H TRP A 4 0.901 -3.865 -0.486 1.00 0.00 H new ATOM 0 HA TRP A 4 1.941 -1.271 -0.601 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.993 -3.209 -2.371 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.012 -1.787 -2.668 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.090 -0.347 -4.547 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.467 0.284 -5.370 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.667 -3.026 -1.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.124 -0.334 -4.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.150 -2.957 -1.199 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.376 -1.672 -2.863 1.00 0.00 H new ATOM 79 N LEU A 5 -1.219 -1.489 0.141 1.00 0.00 N ATOM 80 CA LEU A 5 -2.381 -0.740 0.589 1.00 0.00 C ATOM 81 C LEU A 5 -1.966 0.214 1.711 1.00 0.00 C ATOM 82 O LEU A 5 -2.675 1.174 2.008 1.00 0.00 O ATOM 83 CB LEU A 5 -3.515 -1.691 0.978 1.00 0.00 C ATOM 84 CG LEU A 5 -4.848 -1.474 0.259 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.671 -1.540 -1.259 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.905 -2.462 0.756 1.00 0.00 C ATOM 0 H LEU A 5 -1.308 -2.502 0.220 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.775 -0.127 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.186 -2.713 0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.685 -1.602 2.051 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.205 -0.472 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.634 -1.382 -1.745 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.973 -0.766 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.280 -2.519 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.843 -2.287 0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.568 -3.481 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.058 -2.323 1.826 1.00 0.00 H new ATOM 98 N ALA A 6 -0.819 -0.084 2.304 1.00 0.00 N ATOM 99 CA ALA A 6 -0.302 0.734 3.386 1.00 0.00 C ATOM 100 C ALA A 6 0.366 1.981 2.803 1.00 0.00 C ATOM 101 O ALA A 6 0.628 2.944 3.523 1.00 0.00 O ATOM 102 CB ALA A 6 0.659 -0.096 4.240 1.00 0.00 C ATOM 0 H ALA A 6 -0.234 -0.881 2.055 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.112 1.066 4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.047 0.518 5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.129 -0.954 4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.486 -0.445 3.622 1.00 0.00 H new ATOM 108 N HIS A 7 0.623 1.923 1.504 1.00 0.00 N ATOM 109 CA HIS A 7 1.255 3.036 0.816 1.00 0.00 C ATOM 110 C HIS A 7 0.452 3.386 -0.438 1.00 0.00 C ATOM 111 O HIS A 7 0.952 4.074 -1.327 1.00 0.00 O ATOM 112 CB HIS A 7 2.722 2.724 0.513 1.00 0.00 C ATOM 113 CG HIS A 7 3.576 2.534 1.744 1.00 0.00 C ATOM 114 ND1 HIS A 7 4.011 3.590 2.525 1.00 0.00 N ATOM 115 CD2 HIS A 7 4.070 1.400 2.319 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.734 3.103 3.522 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.770 1.745 3.393 1.00 0.00 N ATOM 0 H HIS A 7 0.405 1.123 0.910 1.00 0.00 H new ATOM 0 HA HIS A 7 1.256 3.914 1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.773 1.821 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.139 3.534 -0.085 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.809 4.576 2.361 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.918 0.392 1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.211 3.680 4.301 1.00 0.00 H new ATOM 126 N ALA A 8 -0.779 2.898 -0.469 1.00 0.00 N ATOM 127 CA ALA A 8 -1.656 3.151 -1.600 1.00 0.00 C ATOM 128 C ALA A 8 -1.772 4.661 -1.822 1.00 0.00 C ATOM 129 O ALA A 8 -1.116 5.214 -2.704 1.00 0.00 O ATOM 130 CB ALA A 8 -3.015 2.494 -1.349 1.00 0.00 C ATOM 0 H ALA A 8 -1.190 2.329 0.271 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.245 2.714 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.673 2.684 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.882 1.419 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.459 2.911 -0.445 1.00 0.00 H new ATOM 136 N LYS A 9 -2.610 5.284 -1.008 1.00 0.00 N ATOM 137 CA LYS A 9 -2.819 6.719 -1.105 1.00 0.00 C ATOM 138 C LYS A 9 -1.487 7.405 -1.415 1.00 0.00 C ATOM 139 O LYS A 9 -1.416 8.262 -2.294 1.00 0.00 O ATOM 140 CB LYS A 9 -3.504 7.247 0.158 1.00 0.00 C ATOM 141 CG LYS A 9 -5.024 7.282 -0.017 1.00 0.00 C ATOM 142 CD LYS A 9 -5.684 6.097 0.691 1.00 0.00 C ATOM 143 CE LYS A 9 -7.137 6.413 1.050 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.753 5.275 1.769 1.00 0.00 N ATOM 0 H LYS A 9 -3.153 4.822 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.496 6.951 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.247 6.614 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.137 8.248 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.419 8.216 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.272 7.261 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.648 5.218 0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.127 5.853 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.178 7.308 1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.703 6.628 0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.739 5.506 2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.731 4.429 1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.222 5.089 2.644 1.00 0.00 H new ATOM 158 N ALA A 10 -0.465 7.001 -0.675 1.00 0.00 N ATOM 159 CA ALA A 10 0.861 7.566 -0.860 1.00 0.00 C ATOM 160 C ALA A 10 1.131 7.745 -2.355 1.00 0.00 C ATOM 161 O ALA A 10 1.209 6.767 -3.097 1.00 0.00 O ATOM 162 CB ALA A 10 1.898 6.667 -0.184 1.00 0.00 C ATOM 0 H ALA A 10 -0.528 6.290 0.053 1.00 0.00 H new ATOM 0 HA ALA A 10 0.927 8.549 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.893 7.091 -0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.679 6.596 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.862 5.672 -0.628 1.00 0.00 H new