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= -0.0451 X(o=-0.045,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.604 0.147 -8.851 1.00 1.00 N ATOM 26 CA GLU A 3 -3.071 -1.072 -8.269 1.00 1.00 C ATOM 27 C GLU A 3 -1.886 -0.751 -7.355 1.00 1.00 C ATOM 28 O GLU A 3 -1.794 -1.274 -6.246 1.00 1.00 O ATOM 29 CB GLU A 3 -2.668 -2.069 -9.358 1.00 1.00 C ATOM 30 CG GLU A 3 -2.311 -3.428 -8.752 1.00 1.00 C ATOM 31 CD GLU A 3 -2.161 -4.491 -9.842 1.00 1.00 C ATOM 32 OE1 GLU A 3 -1.317 -4.271 -10.738 1.00 1.00 O ATOM 33 OE2 GLU A 3 -2.894 -5.500 -9.756 1.00 1.00 O ATOM 0 HA GLU A 3 -3.853 -1.536 -7.668 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -3.486 -2.187 -10.069 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -1.816 -1.680 -9.915 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -1.382 -3.346 -8.188 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -3.086 -3.731 -8.047 1.00 1.00 H new ATOM 40 N PHE A 4 -1.010 0.109 -7.855 1.00 1.00 N ATOM 41 CA PHE A 4 0.203 0.448 -7.131 1.00 1.00 C ATOM 42 C PHE A 4 -0.126 1.076 -5.775 1.00 1.00 C ATOM 43 O PHE A 4 0.469 0.717 -4.760 1.00 1.00 O ATOM 44 CB PHE A 4 0.962 1.468 -7.982 1.00 1.00 C ATOM 45 CG PHE A 4 2.062 2.214 -7.225 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.294 1.653 -7.088 1.00 1.00 C ATOM 47 CD2 PHE A 4 1.809 3.438 -6.688 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.315 2.346 -6.386 1.00 1.00 C ATOM 49 CE2 PHE A 4 2.830 4.130 -5.985 1.00 1.00 C ATOM 50 CZ PHE A 4 4.062 3.570 -5.849 1.00 1.00 C ATOM 0 H PHE A 4 -1.117 0.581 -8.753 1.00 1.00 H new ATOM 0 HA PHE A 4 0.793 -0.451 -6.952 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.406 0.955 -8.835 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.253 2.194 -8.380 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.495 0.681 -7.513 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.831 3.883 -6.796 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.293 1.901 -6.278 1.00 1.00 H new ATOM 0 HE2 PHE A 4 2.628 5.101 -5.558 1.00 1.00 H new ATOM 0 HZ PHE A 4 4.839 4.097 -5.315 1.00 1.00 H new ATOM 60 N ARG A 5 -1.071 2.004 -5.802 1.00 1.00 N ATOM 61 CA ARG A 5 -1.472 2.699 -4.591 1.00 1.00 C ATOM 62 C ARG A 5 -2.157 1.731 -3.624 1.00 1.00 C ATOM 63 O ARG A 5 -2.042 1.877 -2.408 1.00 1.00 O ATOM 64 CB ARG A 5 -2.426 3.853 -4.908 1.00 1.00 C ATOM 65 CG ARG A 5 -1.715 4.948 -5.706 1.00 1.00 C ATOM 66 CD ARG A 5 -2.558 6.224 -5.755 1.00 1.00 C ATOM 67 NE ARG A 5 -2.164 7.046 -6.921 1.00 1.00 N ATOM 68 CZ ARG A 5 -2.668 6.892 -8.153 1.00 1.00 C ATOM 69 NH1 ARG A 5 -3.643 5.999 -8.372 1.00 1.00 N ATOM 70 NH2 ARG A 5 -2.197 7.631 -9.167 1.00 1.00 N ATOM 0 H ARG A 5 -1.571 2.291 -6.644 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.572 3.103 -4.128 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.278 3.480 -5.476 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.819 4.270 -3.981 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.748 5.164 -5.252 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.521 4.597 -6.719 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.616 5.969 -5.820 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.424 6.794 -4.836 1.00 1.00 H new ATOM 0 HE ARG A 5 -1.465 7.775 -6.778 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -4.002 5.436 -7.601 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -4.026 5.882 -9.310 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -1.455 8.311 -9.001 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -2.581 7.514 -10.105 1.00 1.00 H new ATOM 84 N HIS A 6 -2.855 0.764 -4.201 1.00 1.00 N ATOM 85 CA HIS A 6 -3.563 -0.225 -3.406 1.00 1.00 C ATOM 86 C HIS A 6 -2.555 -1.108 -2.668 1.00 1.00 C ATOM 87 O HIS A 6 -2.686 -1.335 -1.467 1.00 1.00 O ATOM 88 CB HIS A 6 -4.531 -1.029 -4.276 1.00 1.00 C ATOM 89 CG HIS A 6 -5.479 -1.904 -3.491 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.285 -2.859 -4.087 1.00 1.00 N ATOM 91 CD2 HIS A 6 -5.741 -1.959 -2.154 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.996 -3.455 -3.141 1.00 1.00 C ATOM 93 NE2 HIS A 6 -6.658 -2.896 -1.944 1.00 1.00 N ATOM 0 H HIS A 6 -2.945 0.644 -5.210 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.172 0.276 -2.654 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -5.112 -0.339 -4.888 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.956 -1.655 -4.959 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -5.281 -1.345 -1.394 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.717 -4.245 -3.292 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.046 -3.155 -1.037 1.00 1.00 H new ATOM 101 N ASP A 7 -1.571 -1.582 -3.419 1.00 1.00 N ATOM 102 CA ASP A 7 -0.547 -2.444 -2.853 1.00 1.00 C ATOM 103 C ASP A 7 0.233 -1.671 -1.788 1.00 1.00 C ATOM 104 O ASP A 7 0.535 -2.208 -0.723 1.00 1.00 O ATOM 105 CB ASP A 7 0.444 -2.899 -3.926 1.00 1.00 C ATOM 106 CG ASP A 7 -0.064 -4.014 -4.843 1.00 1.00 C ATOM 107 OD1 ASP A 7 -0.811 -4.875 -4.330 1.00 1.00 O ATOM 108 OD2 ASP A 7 0.307 -3.980 -6.037 1.00 1.00 O ATOM 0 H ASP A 7 -1.461 -1.385 -4.414 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.040 -3.316 -2.423 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.713 -2.039 -4.539 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.356 -3.239 -3.436 1.00 1.00 H new ATOM 113 N SER A 8 0.536 -0.422 -2.111 1.00 1.00 N ATOM 114 CA SER A 8 1.275 0.430 -1.195 1.00 1.00 C ATOM 115 C SER A 8 0.470 0.637 0.090 1.00 1.00 C ATOM 116 O SER A 8 1.024 0.593 1.187 1.00 1.00 O ATOM 117 CB SER A 8 1.602 1.779 -1.839 1.00 1.00 C ATOM 118 OG SER A 8 2.511 2.541 -1.050 1.00 1.00 O ATOM 0 H SER A 8 0.283 0.020 -2.995 1.00 1.00 H new ATOM 0 HA SER A 8 2.216 -0.063 -0.952 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.030 1.614 -2.828 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.682 2.346 -1.981 1.00 1.00 H new ATOM 0 HG SER A 8 2.696 3.394 -1.496 1.00 1.00 H new ATOM 124 N GLY A 9 -0.824 0.858 -0.089 1.00 1.00 N ATOM 125 CA GLY A 9 -1.705 1.101 1.041 1.00 1.00 C ATOM 126 C GLY A 9 -1.786 -0.129 1.947 1.00 1.00 C ATOM 127 O GLY A 9 -1.749 -0.007 3.171 1.00 1.00 O ATOM 0 H GLY A 9 -1.284 0.874 -0.999 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.342 1.955 1.613 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.701 1.358 0.681 1.00 1.00 H new ATOM 131 N TYR A 10 -1.894 -1.287 1.312 1.00 1.00 N ATOM 132 CA TYR A 10 -1.986 -2.537 2.046 1.00 1.00 C ATOM 133 C TYR A 10 -0.704 -2.803 2.838 1.00 1.00 C ATOM 134 O TYR A 10 -0.759 -3.231 3.990 1.00 1.00 O ATOM 135 CB TYR A 10 -2.156 -3.633 0.992 1.00 1.00 C ATOM 136 CG TYR A 10 -1.904 -5.048 1.518 1.00 1.00 C ATOM 137 CD1 TYR A 10 -2.889 -5.706 2.227 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.692 -5.665 1.284 1.00 1.00 C ATOM 139 CE1 TYR A 10 -2.651 -7.037 2.722 1.00 1.00 C ATOM 140 CE2 TYR A 10 -0.455 -6.996 1.780 1.00 1.00 C ATOM 141 CZ TYR A 10 -1.446 -7.617 2.474 1.00 1.00 C ATOM 142 OH TYR A 10 -1.222 -8.874 2.941 1.00 1.00 O ATOM 0 H TYR A 10 -1.920 -1.385 0.297 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.814 -2.506 2.755 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -3.167 -3.581 0.589 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.473 -3.437 0.165 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -3.837 -5.223 2.410 1.00 1.00 H new ATOM 0 HD2 TYR A 10 0.078 -5.150 0.729 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.413 -7.563 3.278 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.489 -7.490 1.605 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.320 -9.161 2.688 1.00 1.00 H new ATOM 152 N GLU A 11 0.420 -2.539 2.188 1.00 1.00 N ATOM 153 CA GLU A 11 1.714 -2.799 2.796 1.00 1.00 C ATOM 154 C GLU A 11 1.922 -1.891 4.010 1.00 1.00 C ATOM 155 O GLU A 11 2.508 -2.307 5.008 1.00 1.00 O ATOM 156 CB GLU A 11 2.843 -2.622 1.779 1.00 1.00 C ATOM 157 CG GLU A 11 3.120 -3.929 1.034 1.00 1.00 C ATOM 158 CD GLU A 11 3.556 -5.030 2.002 1.00 1.00 C ATOM 159 OE1 GLU A 11 4.634 -4.857 2.611 1.00 1.00 O ATOM 160 OE2 GLU A 11 2.802 -6.021 2.112 1.00 1.00 O ATOM 0 H GLU A 11 0.461 -2.148 1.247 1.00 1.00 H new ATOM 0 HA GLU A 11 1.733 -3.835 3.134 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.576 -1.842 1.066 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.748 -2.291 2.289 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.224 -4.244 0.499 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.897 -3.768 0.287 1.00 1.00 H new ATOM 167 N VAL A 12 1.431 -0.667 3.884 1.00 1.00 N ATOM 168 CA VAL A 12 1.552 0.303 4.960 1.00 1.00 C ATOM 169 C VAL A 12 0.670 -0.131 6.133 1.00 1.00 C ATOM 170 O VAL A 12 1.091 -0.068 7.287 1.00 1.00 O ATOM 171 CB VAL A 12 1.214 1.702 4.443 1.00 1.00 C ATOM 172 CG1 VAL A 12 0.887 2.649 5.600 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.350 2.259 3.584 1.00 1.00 C ATOM 0 H VAL A 12 0.948 -0.324 3.053 1.00 1.00 H new ATOM 0 HA VAL A 12 2.579 0.345 5.324 1.00 1.00 H new ATOM 0 HB VAL A 12 0.327 1.621 3.814 1.00 1.00 H new ATOM 0 HG11 VAL A 12 0.650 3.637 5.206 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.031 2.265 6.154 1.00 1.00 H new ATOM 0 HG13 VAL A 12 1.747 2.721 6.266 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.083 3.255 3.229 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.261 2.318 4.179 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.516 1.602 2.730 1.00 1.00 H new