USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 6 HIS : no HD1:sc= -0.0508 X(o=-0.051,f=0) USER MOD Single : A 8 SER OG : rot 74:sc= 1.23 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.383 2.096 -8.737 1.00 1.00 N ATOM 26 CA GLU A 3 -3.109 0.739 -8.294 1.00 1.00 C ATOM 27 C GLU A 3 -1.901 0.721 -7.356 1.00 1.00 C ATOM 28 O GLU A 3 -1.944 0.101 -6.294 1.00 1.00 O ATOM 29 CB GLU A 3 -2.892 -0.194 -9.487 1.00 1.00 C ATOM 30 CG GLU A 3 -4.020 -0.047 -10.510 1.00 1.00 C ATOM 31 CD GLU A 3 -5.388 -0.219 -9.846 1.00 1.00 C ATOM 32 OE1 GLU A 3 -5.703 -1.373 -9.486 1.00 1.00 O ATOM 33 OE2 GLU A 3 -6.088 0.809 -9.715 1.00 1.00 O ATOM 0 HA GLU A 3 -3.977 0.375 -7.744 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -1.936 0.031 -9.960 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -2.842 -1.227 -9.141 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -3.962 0.934 -10.983 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -3.899 -0.789 -11.299 1.00 1.00 H new ATOM 40 N PHE A 4 -0.850 1.407 -7.782 1.00 1.00 N ATOM 41 CA PHE A 4 0.380 1.447 -7.011 1.00 1.00 C ATOM 42 C PHE A 4 0.121 1.951 -5.590 1.00 1.00 C ATOM 43 O PHE A 4 0.641 1.392 -4.625 1.00 1.00 O ATOM 44 CB PHE A 4 1.321 2.423 -7.721 1.00 1.00 C ATOM 45 CG PHE A 4 2.567 2.787 -6.911 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.661 1.980 -6.946 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.580 3.918 -6.155 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.817 2.319 -6.194 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.736 4.256 -5.403 1.00 1.00 C ATOM 50 CZ PHE A 4 4.830 3.449 -5.438 1.00 1.00 C ATOM 0 H PHE A 4 -0.826 1.939 -8.652 1.00 1.00 H new ATOM 0 HA PHE A 4 0.807 0.447 -6.941 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.632 1.986 -8.670 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.773 3.336 -7.954 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.651 1.082 -7.545 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.711 4.559 -6.127 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.686 1.679 -6.223 1.00 1.00 H new ATOM 0 HE2 PHE A 4 3.746 5.154 -4.803 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.709 3.706 -4.865 1.00 1.00 H new ATOM 60 N ARG A 5 -0.683 3.001 -5.506 1.00 1.00 N ATOM 61 CA ARG A 5 -0.950 3.638 -4.228 1.00 1.00 C ATOM 62 C ARG A 5 -1.789 2.717 -3.340 1.00 1.00 C ATOM 63 O ARG A 5 -1.609 2.687 -2.124 1.00 1.00 O ATOM 64 CB ARG A 5 -1.689 4.964 -4.417 1.00 1.00 C ATOM 65 CG ARG A 5 -0.734 6.060 -4.896 1.00 1.00 C ATOM 66 CD ARG A 5 -1.478 7.379 -5.113 1.00 1.00 C ATOM 67 NE ARG A 5 -2.311 7.296 -6.333 1.00 1.00 N ATOM 68 CZ ARG A 5 -3.278 8.170 -6.644 1.00 1.00 C ATOM 69 NH1 ARG A 5 -3.528 9.209 -5.834 1.00 1.00 N ATOM 70 NH2 ARG A 5 -3.996 8.006 -7.763 1.00 1.00 N ATOM 0 H ARG A 5 -1.158 3.426 -6.302 1.00 1.00 H new ATOM 0 HA ARG A 5 0.009 3.835 -3.749 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -2.494 4.836 -5.141 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.151 5.264 -3.477 1.00 1.00 H new ATOM 0 HG2 ARG A 5 0.059 6.202 -4.162 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -0.256 5.750 -5.826 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.105 7.599 -4.249 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -0.764 8.198 -5.205 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.138 6.525 -6.978 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -2.982 9.334 -4.981 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -4.264 9.874 -6.070 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -3.807 7.215 -8.379 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.732 8.672 -7.999 1.00 1.00 H new ATOM 84 N HIS A 6 -2.689 1.987 -3.983 1.00 1.00 N ATOM 85 CA HIS A 6 -3.561 1.071 -3.267 1.00 1.00 C ATOM 86 C HIS A 6 -2.729 -0.065 -2.668 1.00 1.00 C ATOM 87 O HIS A 6 -2.888 -0.403 -1.496 1.00 1.00 O ATOM 88 CB HIS A 6 -4.684 0.568 -4.175 1.00 1.00 C ATOM 89 CG HIS A 6 -5.769 -0.190 -3.448 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.750 -0.911 -4.106 1.00 1.00 N ATOM 91 CD2 HIS A 6 -6.015 -0.334 -2.114 1.00 1.00 C ATOM 92 CE1 HIS A 6 -7.546 -1.458 -3.199 1.00 1.00 C ATOM 93 NE2 HIS A 6 -7.089 -1.099 -1.965 1.00 1.00 N ATOM 0 H HIS A 6 -2.833 2.011 -4.992 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.046 1.594 -2.443 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -5.131 1.419 -4.688 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -4.256 -0.077 -4.942 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -5.434 0.101 -1.314 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -8.406 -2.079 -3.401 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.504 -1.373 -1.075 1.00 1.00 H new ATOM 101 N ASP A 7 -1.861 -0.622 -3.499 1.00 1.00 N ATOM 102 CA ASP A 7 -1.012 -1.720 -3.068 1.00 1.00 C ATOM 103 C ASP A 7 -0.073 -1.230 -1.964 1.00 1.00 C ATOM 104 O ASP A 7 0.163 -1.938 -0.986 1.00 1.00 O ATOM 105 CB ASP A 7 -0.153 -2.238 -4.224 1.00 1.00 C ATOM 106 CG ASP A 7 -0.910 -3.043 -5.282 1.00 1.00 C ATOM 107 OD1 ASP A 7 -1.830 -3.787 -4.878 1.00 1.00 O ATOM 108 OD2 ASP A 7 -0.553 -2.895 -6.471 1.00 1.00 O ATOM 0 H ASP A 7 -1.727 -0.334 -4.468 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.655 -2.523 -2.708 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.326 -1.388 -4.710 1.00 1.00 H new ATOM 0 HB3 ASP A 7 0.642 -2.861 -3.815 1.00 1.00 H new ATOM 113 N SER A 8 0.437 -0.022 -2.158 1.00 1.00 N ATOM 114 CA SER A 8 1.340 0.573 -1.187 1.00 1.00 C ATOM 115 C SER A 8 0.634 0.719 0.163 1.00 1.00 C ATOM 116 O SER A 8 1.186 0.350 1.198 1.00 1.00 O ATOM 117 CB SER A 8 1.848 1.933 -1.670 1.00 1.00 C ATOM 118 OG SER A 8 2.604 1.824 -2.873 1.00 1.00 O ATOM 0 H SER A 8 0.242 0.560 -2.973 1.00 1.00 H new ATOM 0 HA SER A 8 2.200 -0.086 -1.070 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.001 2.599 -1.833 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.465 2.386 -0.894 1.00 1.00 H new ATOM 0 HG SER A 8 1.999 1.658 -3.626 1.00 1.00 H new ATOM 124 N GLY A 9 -0.575 1.257 0.107 1.00 1.00 N ATOM 125 CA GLY A 9 -1.353 1.476 1.315 1.00 1.00 C ATOM 126 C GLY A 9 -1.624 0.156 2.040 1.00 1.00 C ATOM 127 O GLY A 9 -1.512 0.080 3.262 1.00 1.00 O ATOM 0 H GLY A 9 -1.035 1.548 -0.756 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.818 2.156 1.978 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.298 1.956 1.061 1.00 1.00 H new ATOM 131 N TYR A 10 -1.976 -0.851 1.254 1.00 1.00 N ATOM 132 CA TYR A 10 -2.249 -2.169 1.804 1.00 1.00 C ATOM 133 C TYR A 10 -1.029 -2.715 2.548 1.00 1.00 C ATOM 134 O TYR A 10 -1.158 -3.255 3.646 1.00 1.00 O ATOM 135 CB TYR A 10 -2.548 -3.072 0.606 1.00 1.00 C ATOM 136 CG TYR A 10 -3.117 -4.440 0.985 1.00 1.00 C ATOM 137 CD1 TYR A 10 -4.466 -4.579 1.243 1.00 1.00 C ATOM 138 CD2 TYR A 10 -2.283 -5.536 1.068 1.00 1.00 C ATOM 139 CE1 TYR A 10 -5.002 -5.867 1.600 1.00 1.00 C ATOM 140 CE2 TYR A 10 -2.819 -6.824 1.425 1.00 1.00 C ATOM 141 CZ TYR A 10 -4.152 -6.926 1.673 1.00 1.00 C ATOM 142 OH TYR A 10 -4.659 -8.142 2.010 1.00 1.00 O ATOM 0 H TYR A 10 -2.078 -0.781 0.242 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.077 -2.126 2.512 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.255 -2.565 -0.051 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.631 -3.217 0.035 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -5.119 -3.722 1.177 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.228 -5.428 0.865 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -6.055 -5.989 1.805 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -2.177 -7.689 1.494 1.00 1.00 H new ATOM 0 HH TYR A 10 -3.938 -8.805 2.022 1.00 1.00 H new ATOM 152 N GLU A 11 0.127 -2.557 1.921 1.00 1.00 N ATOM 153 CA GLU A 11 1.354 -3.120 2.459 1.00 1.00 C ATOM 154 C GLU A 11 1.712 -2.443 3.783 1.00 1.00 C ATOM 155 O GLU A 11 2.202 -3.093 4.705 1.00 1.00 O ATOM 156 CB GLU A 11 2.501 -2.998 1.453 1.00 1.00 C ATOM 157 CG GLU A 11 2.949 -4.376 0.963 1.00 1.00 C ATOM 158 CD GLU A 11 4.344 -4.308 0.338 1.00 1.00 C ATOM 159 OE1 GLU A 11 5.311 -4.180 1.120 1.00 1.00 O ATOM 160 OE2 GLU A 11 4.412 -4.386 -0.908 1.00 1.00 O ATOM 0 H GLU A 11 0.240 -2.047 1.045 1.00 1.00 H new ATOM 0 HA GLU A 11 1.192 -4.181 2.648 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.183 -2.392 0.605 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.342 -2.481 1.916 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.954 -5.079 1.796 1.00 1.00 H new ATOM 0 HG3 GLU A 11 2.236 -4.755 0.231 1.00 1.00 H new ATOM 167 N VAL A 12 1.453 -1.144 3.837 1.00 1.00 N ATOM 168 CA VAL A 12 1.771 -0.366 5.021 1.00 1.00 C ATOM 169 C VAL A 12 0.780 -0.712 6.135 1.00 1.00 C ATOM 170 O VAL A 12 1.143 -0.733 7.309 1.00 1.00 O ATOM 171 CB VAL A 12 1.788 1.125 4.679 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.760 1.980 5.947 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.998 1.474 3.809 1.00 1.00 C ATOM 0 H VAL A 12 1.026 -0.611 3.079 1.00 1.00 H new ATOM 0 HA VAL A 12 2.768 -0.614 5.384 1.00 1.00 H new ATOM 0 HB VAL A 12 0.888 1.347 4.106 1.00 1.00 H new ATOM 0 HG11 VAL A 12 1.773 3.035 5.675 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.854 1.762 6.513 1.00 1.00 H new ATOM 0 HG13 VAL A 12 2.633 1.753 6.559 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.986 2.540 3.580 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.915 1.228 4.345 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.956 0.903 2.881 1.00 1.00 H new