USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 NoAdj-H: A 33 LYS HZ1 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.798 (180deg=-0.798) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.25 F(o=-5.5!,f=-1.2) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -174:sc= 0 (180deg=-0.0313) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.305 2.074 7.389 1.00 0.00 N ATOM 5 CA GLU A 30 5.060 0.865 6.597 1.00 0.00 C ATOM 6 C GLU A 30 3.604 0.423 6.379 1.00 0.00 C ATOM 7 O GLU A 30 3.320 -0.148 5.335 1.00 0.00 O ATOM 8 CB GLU A 30 6.065 -0.301 6.828 1.00 0.00 C ATOM 9 CG GLU A 30 6.237 -1.297 5.616 1.00 0.00 C ATOM 10 CD GLU A 30 6.347 -0.778 4.176 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.708 -1.280 3.253 1.00 0.00 O ATOM 0 HA GLU A 30 5.304 1.249 5.606 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.040 0.124 7.068 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.742 -0.869 7.700 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.132 -1.887 5.812 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.391 -1.983 5.644 1.00 0.00 H new ATOM 19 N ALA A 31 2.641 0.681 7.312 1.00 0.00 N ATOM 20 CA ALA A 31 1.204 0.505 7.043 1.00 0.00 C ATOM 21 C ALA A 31 0.649 1.359 5.845 1.00 0.00 C ATOM 22 O ALA A 31 -0.261 0.904 5.165 1.00 0.00 O ATOM 23 CB ALA A 31 0.337 0.687 8.293 1.00 0.00 C ATOM 0 H ALA A 31 2.847 1.012 8.255 1.00 0.00 H new ATOM 0 HA ALA A 31 1.128 -0.536 6.728 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.712 0.545 8.032 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.626 -0.046 9.046 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.479 1.692 8.691 1.00 0.00 H new ATOM 29 N HIS A 32 1.156 2.608 5.553 1.00 0.00 N ATOM 30 CA HIS A 32 0.981 3.380 4.260 1.00 0.00 C ATOM 31 C HIS A 32 1.715 2.893 2.999 1.00 0.00 C ATOM 32 O HIS A 32 1.086 2.763 1.949 1.00 0.00 O ATOM 33 CB HIS A 32 1.080 4.936 4.463 1.00 0.00 C ATOM 34 CG HIS A 32 0.202 5.461 5.580 1.00 0.00 C ATOM 35 ND1 HIS A 32 0.682 5.669 6.852 1.00 0.00 N ATOM 36 CD2 HIS A 32 -1.110 5.805 5.593 1.00 0.00 C ATOM 37 CE1 HIS A 32 -0.309 6.124 7.615 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.404 6.211 6.873 1.00 0.00 N ATOM 0 H HIS A 32 1.716 3.124 6.232 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.047 3.123 4.006 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.116 5.201 4.672 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.805 5.433 3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.793 5.767 4.757 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.234 6.379 8.662 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.317 6.528 7.199 1.00 0.00 H new ATOM 47 N LYS A 33 3.021 2.571 3.051 1.00 0.00 N ATOM 48 CA LYS A 33 3.848 1.954 1.974 1.00 0.00 C ATOM 49 C LYS A 33 3.449 0.493 1.664 1.00 0.00 C ATOM 50 O LYS A 33 3.630 0.051 0.531 1.00 0.00 O ATOM 51 CB LYS A 33 5.431 2.230 1.997 1.00 0.00 C ATOM 52 CG LYS A 33 6.071 3.067 3.255 1.00 0.00 C ATOM 53 CD LYS A 33 7.102 2.643 4.480 1.00 0.00 C ATOM 54 CE LYS A 33 7.837 1.258 4.467 1.00 0.00 C ATOM 55 NZ LYS A 33 7.129 0.224 3.788 1.00 0.00 N ATOM 0 H LYS A 33 3.569 2.741 3.894 1.00 0.00 H new ATOM 0 HA LYS A 33 3.567 2.541 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.935 1.264 1.953 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.686 2.764 1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.568 3.912 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.198 3.462 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.871 3.413 4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.534 2.696 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.813 1.382 3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.015 0.945 5.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.681 -0.657 3.825 1.00 0.00 H new ATOM 69 N ASN A 34 2.936 -0.326 2.614 1.00 0.00 N ATOM 70 CA ASN A 34 1.725 -1.151 2.611 1.00 0.00 C ATOM 71 C ASN A 34 0.127 -1.177 2.525 1.00 0.00 C ATOM 72 O ASN A 34 -0.248 -2.227 1.975 1.00 0.00 O ATOM 73 CB ASN A 34 2.212 -2.383 3.453 1.00 0.00 C ATOM 74 CG ASN A 34 3.485 -3.200 3.091 1.00 0.00 C ATOM 75 OD1 ASN A 34 4.048 -3.045 1.873 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 3.912 -4.034 3.891 1.00 0.00 N flip ATOM 0 H ASN A 34 3.427 -0.429 3.502 1.00 0.00 H new ATOM 0 HA ASN A 34 1.455 -0.685 1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.352 -2.026 4.473 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.384 -3.092 3.474 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.472 -4.135 4.806 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.705 -4.623 3.639 1.00 0.00 H new ATOM 83 N ARG A 35 -0.916 -0.296 2.926 1.00 0.00 N ATOM 84 CA ARG A 35 -2.165 -0.237 2.125 1.00 0.00 C ATOM 85 C ARG A 35 -2.062 0.439 0.754 1.00 0.00 C ATOM 86 O ARG A 35 -2.850 0.065 -0.125 1.00 0.00 O ATOM 87 CB ARG A 35 -3.632 -0.598 2.791 1.00 0.00 C ATOM 88 CG ARG A 35 -4.529 -1.348 1.646 1.00 0.00 C ATOM 89 CD ARG A 35 -3.980 -2.591 0.736 1.00 0.00 C ATOM 90 NE ARG A 35 -3.836 -3.807 1.585 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.799 -4.700 1.843 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.103 -4.445 1.869 1.00 0.00 N ATOM 93 NH2 ARG A 35 -4.354 -5.933 2.065 1.00 0.00 N ATOM 0 H ARG A 35 -0.885 0.319 3.739 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.279 -1.286 1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.508 -1.242 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.130 0.309 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.427 -1.709 2.148 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.844 -0.573 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.671 -2.787 -0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.020 -2.332 0.289 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.922 -3.974 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.442 -3.501 1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.765 -5.193 2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.353 -6.128 2.030 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.013 -6.684 2.271 1.00 0.00 H new ATOM 107 N LYS A 36 -1.113 1.404 0.464 1.00 0.00 N ATOM 108 CA LYS A 36 -1.006 1.737 -0.982 1.00 0.00 C ATOM 109 C LYS A 36 -0.760 0.567 -2.026 1.00 0.00 C ATOM 110 O LYS A 36 -1.491 0.429 -3.009 1.00 0.00 O ATOM 111 CB LYS A 36 0.172 2.736 -1.227 1.00 0.00 C ATOM 112 CG LYS A 36 1.679 2.430 -0.944 1.00 0.00 C ATOM 113 CD LYS A 36 2.504 3.760 -0.837 1.00 0.00 C ATOM 114 CE LYS A 36 2.387 4.748 -2.035 1.00 0.00 C ATOM 115 NZ LYS A 36 3.205 5.997 -1.846 1.00 0.00 N ATOM 0 H LYS A 36 -0.500 1.894 1.115 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.008 2.123 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.115 3.014 -2.279 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.066 3.628 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.772 1.863 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.085 1.808 -1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.193 4.282 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.555 3.500 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.707 4.245 -2.947 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.341 5.022 -2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.089 6.617 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.884 6.496 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.208 5.743 -1.742 1.00 0.00 H new ATOM 129 N LEU A 37 0.258 -0.292 -1.807 1.00 0.00 N ATOM 130 CA LEU A 37 1.239 -0.360 -2.930 1.00 0.00 C ATOM 131 C LEU A 37 1.060 -1.010 -4.345 1.00 0.00 C ATOM 132 O LEU A 37 1.239 -0.304 -5.333 1.00 0.00 O ATOM 133 CB LEU A 37 2.510 -1.346 -2.407 1.00 0.00 C ATOM 134 CG LEU A 37 2.338 -2.835 -1.735 1.00 0.00 C ATOM 135 CD1 LEU A 37 2.014 -2.682 -0.278 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.213 -3.754 -2.218 1.00 0.00 C ATOM 0 H LEU A 37 0.422 -0.877 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 37 1.262 0.715 -3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.158 -1.482 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.068 -0.754 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 37 3.288 -3.293 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.898 -3.667 0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.822 -2.146 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.086 -2.121 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.249 -4.694 -1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.251 -3.271 -2.049 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.337 -3.953 -3.282 1.00 0.00 H new ATOM 148 N MET A 38 0.681 -2.276 -4.570 1.00 0.00 N ATOM 149 CA MET A 38 -0.300 -2.907 -5.427 1.00 0.00 C ATOM 150 C MET A 38 -1.705 -2.811 -4.863 1.00 0.00 C ATOM 151 O MET A 38 -2.663 -2.457 -5.548 1.00 0.00 O ATOM 152 CB MET A 38 0.137 -4.383 -5.762 1.00 0.00 C ATOM 153 CG MET A 38 -0.809 -5.341 -6.557 1.00 0.00 C ATOM 154 SD MET A 38 -2.192 -6.101 -5.562 1.00 0.00 S ATOM 155 CE MET A 38 -1.403 -7.047 -4.181 1.00 0.00 C ATOM 0 H MET A 38 1.160 -3.006 -4.044 1.00 0.00 H new ATOM 0 HA MET A 38 -0.336 -2.359 -6.368 1.00 0.00 H new ATOM 0 HB2 MET A 38 1.071 -4.321 -6.320 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.364 -4.872 -4.815 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.244 -4.787 -7.389 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.209 -6.143 -6.987 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.168 -7.597 -3.633 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.675 -7.747 -4.589 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.901 -6.354 -3.506 1.00 0.00 H new ATOM 165 N GLU A 39 -1.799 -3.177 -3.558 1.00 0.00 N ATOM 166 CA GLU A 39 -2.997 -3.592 -2.848 1.00 0.00 C ATOM 167 C GLU A 39 -4.162 -2.543 -2.865 1.00 0.00 C ATOM 168 O GLU A 39 -5.290 -2.978 -3.107 1.00 0.00 O ATOM 169 CB GLU A 39 -2.885 -4.640 -1.647 1.00 0.00 C ATOM 170 CG GLU A 39 -1.587 -4.587 -0.812 1.00 0.00 C ATOM 171 CD GLU A 39 -1.387 -5.745 0.152 1.00 0.00 C ATOM 172 OE1 GLU A 39 -0.725 -6.736 -0.240 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.883 -5.660 1.308 1.00 0.00 O ATOM 0 H GLU A 39 -0.978 -3.184 -2.952 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.391 -4.369 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.730 -4.484 -0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.986 -5.644 -2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.737 -4.552 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.578 -3.657 -0.244 1.00 0.00 H new ATOM 181 N ILE A 40 -3.990 -1.183 -2.647 1.00 0.00 N ATOM 182 CA ILE A 40 -4.936 -0.145 -3.162 1.00 0.00 C ATOM 183 C ILE A 40 -4.798 0.141 -4.681 1.00 0.00 C ATOM 184 O ILE A 40 -5.804 0.167 -5.395 1.00 0.00 O ATOM 185 CB ILE A 40 -4.752 1.139 -2.301 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.721 1.057 -1.044 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.038 2.483 -3.025 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.425 2.011 0.141 1.00 0.00 C ATOM 0 H ILE A 40 -3.206 -0.797 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 40 -5.952 -0.526 -3.063 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.695 1.152 -2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.737 1.250 -1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.701 0.034 -0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.879 3.310 -2.333 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.366 2.588 -3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.070 2.496 -3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.160 1.851 0.929 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.427 1.810 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.479 3.044 -0.201 1.00 0.00 H new ATOM 200 N ILE A 41 -3.550 0.377 -5.187 1.00 0.00 N ATOM 201 CA ILE A 41 -3.248 0.996 -6.535 1.00 0.00 C ATOM 202 C ILE A 41 -3.800 0.129 -7.743 1.00 0.00 C ATOM 203 O ILE A 41 -3.967 0.602 -8.872 1.00 0.00 O ATOM 204 CB ILE A 41 -1.750 1.474 -6.686 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.382 2.571 -5.620 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.428 1.994 -8.131 1.00 0.00 C ATOM 207 CD1 ILE A 41 0.117 2.914 -5.479 1.00 0.00 C ATOM 0 H ILE A 41 -2.705 0.141 -4.667 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.818 1.924 -6.582 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.133 0.594 -6.507 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.920 3.485 -5.871 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.750 2.241 -4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.386 2.310 -8.180 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.599 1.195 -8.852 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.075 2.839 -8.366 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.244 3.681 -4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.669 2.020 -5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.497 3.284 -6.432 1.00 0.00 H new