USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=0 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= -0.683 K(o=-0.68,f=-0.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.326 (180deg=-0.326) USER MOD Single : A 34 ASN : amide:sc= -7.16! K(o=-7.2!,f=-0.88) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 4 N GLU A 30 5.267 2.384 7.639 1.00 0.00 N ATOM 5 CA GLU A 30 5.241 1.172 6.812 1.00 0.00 C ATOM 6 C GLU A 30 3.850 0.596 6.490 1.00 0.00 C ATOM 7 O GLU A 30 3.679 0.069 5.397 1.00 0.00 O ATOM 8 CB GLU A 30 6.273 0.087 7.238 1.00 0.00 C ATOM 9 CG GLU A 30 6.611 -0.988 6.141 1.00 0.00 C ATOM 10 CD GLU A 30 7.292 -0.669 4.809 1.00 0.00 C ATOM 11 OE2 GLU A 30 7.378 -1.556 3.967 1.00 0.00 O ATOM 0 HA GLU A 30 5.583 1.548 5.848 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.197 0.584 7.533 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.892 -0.426 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.236 -1.735 6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.668 -1.474 5.891 1.00 0.00 H new ATOM 19 N ALA A 31 2.827 0.720 7.389 1.00 0.00 N ATOM 20 CA ALA A 31 1.411 0.423 7.102 1.00 0.00 C ATOM 21 C ALA A 31 0.851 1.249 5.868 1.00 0.00 C ATOM 22 O ALA A 31 -0.013 0.750 5.173 1.00 0.00 O ATOM 23 CB ALA A 31 0.519 0.692 8.317 1.00 0.00 C ATOM 0 H ALA A 31 2.979 1.036 8.347 1.00 0.00 H new ATOM 0 HA ALA A 31 1.382 -0.638 6.853 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.516 0.462 8.066 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.839 0.065 9.149 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.598 1.741 8.602 1.00 0.00 H new ATOM 29 N HIS A 32 1.289 2.530 5.582 1.00 0.00 N ATOM 30 CA HIS A 32 1.164 3.348 4.297 1.00 0.00 C ATOM 31 C HIS A 32 1.979 3.061 3.031 1.00 0.00 C ATOM 32 O HIS A 32 1.485 3.323 1.941 1.00 0.00 O ATOM 33 CB HIS A 32 1.218 4.894 4.574 1.00 0.00 C ATOM 34 CG HIS A 32 0.439 5.747 3.590 1.00 0.00 C ATOM 35 ND1 HIS A 32 -0.701 6.427 3.944 1.00 0.00 N ATOM 36 CD2 HIS A 32 0.682 6.040 2.288 1.00 0.00 C ATOM 37 CE1 HIS A 32 -1.140 7.111 2.892 1.00 0.00 C ATOM 38 NE2 HIS A 32 -0.316 6.890 1.875 1.00 0.00 N ATOM 0 H HIS A 32 1.779 3.066 6.298 1.00 0.00 H new ATOM 0 HA HIS A 32 0.189 2.955 4.009 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.836 5.082 5.577 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.260 5.214 4.564 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.504 5.675 1.690 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.018 7.740 2.869 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.408 7.286 0.940 1.00 0.00 H new ATOM 47 N LYS A 33 3.215 2.560 3.122 1.00 0.00 N ATOM 48 CA LYS A 33 4.074 1.913 2.087 1.00 0.00 C ATOM 49 C LYS A 33 3.518 0.516 1.727 1.00 0.00 C ATOM 50 O LYS A 33 3.529 0.115 0.567 1.00 0.00 O ATOM 51 CB LYS A 33 5.641 1.777 2.418 1.00 0.00 C ATOM 52 CG LYS A 33 6.330 2.951 3.323 1.00 0.00 C ATOM 53 CD LYS A 33 7.209 2.972 4.731 1.00 0.00 C ATOM 54 CE LYS A 33 8.125 1.738 5.078 1.00 0.00 C ATOM 55 NZ LYS A 33 7.816 0.502 4.423 1.00 0.00 N ATOM 0 H LYS A 33 3.705 2.595 4.016 1.00 0.00 H new ATOM 0 HA LYS A 33 4.024 2.610 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.795 0.826 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.180 1.722 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.980 3.464 2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.499 3.623 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.844 3.858 4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.508 3.103 5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.155 2.001 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.080 1.573 6.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.486 -0.231 4.732 1.00 0.00 H new ATOM 69 N ASN A 34 3.049 -0.299 2.702 1.00 0.00 N ATOM 70 CA ASN A 34 1.872 -1.168 2.712 1.00 0.00 C ATOM 71 C ASN A 34 0.273 -1.237 2.626 1.00 0.00 C ATOM 72 O ASN A 34 -0.064 -2.329 2.148 1.00 0.00 O ATOM 73 CB ASN A 34 2.447 -2.307 3.617 1.00 0.00 C ATOM 74 CG ASN A 34 3.669 -3.107 3.086 1.00 0.00 C ATOM 75 OD1 ASN A 34 4.561 -3.430 3.869 1.00 0.00 O ATOM 76 ND2 ASN A 34 3.748 -3.416 1.762 1.00 0.00 N ATOM 0 H ASN A 34 3.547 -0.362 3.590 1.00 0.00 H new ATOM 0 HA ASN A 34 1.541 -0.832 1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.726 -1.866 4.574 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.643 -3.016 3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.557 -3.924 1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.998 -3.140 1.128 1.00 0.00 H new ATOM 83 N ARG A 35 -0.808 -0.372 2.982 1.00 0.00 N ATOM 84 CA ARG A 35 -2.051 -0.370 2.176 1.00 0.00 C ATOM 85 C ARG A 35 -1.964 0.243 0.800 1.00 0.00 C ATOM 86 O ARG A 35 -2.757 -0.191 -0.045 1.00 0.00 O ATOM 87 CB ARG A 35 -3.531 -0.593 2.836 1.00 0.00 C ATOM 88 CG ARG A 35 -4.404 -1.578 1.859 1.00 0.00 C ATOM 89 CD ARG A 35 -3.832 -3.035 1.403 1.00 0.00 C ATOM 90 NE ARG A 35 -3.781 -3.834 2.689 1.00 0.00 N ATOM 91 CZ ARG A 35 -4.815 -4.478 3.268 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.040 -4.507 2.739 1.00 0.00 N ATOM 93 NH2 ARG A 35 -4.615 -5.116 4.427 1.00 0.00 N ATOM 0 H ARG A 35 -0.802 0.271 3.773 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.019 -1.450 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.439 -1.032 3.829 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.038 0.364 2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.360 -1.751 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.614 -1.018 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.484 -3.506 0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.845 -2.951 0.947 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.879 -3.890 3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.227 -4.028 1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.790 -5.008 3.216 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.691 -5.110 4.859 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.386 -5.608 4.878 1.00 0.00 H new ATOM 107 N LYS A 36 -1.028 1.214 0.473 1.00 0.00 N ATOM 108 CA LYS A 36 -0.986 1.541 -0.975 1.00 0.00 C ATOM 109 C LYS A 36 -0.817 0.341 -2.002 1.00 0.00 C ATOM 110 O LYS A 36 -1.606 0.184 -2.934 1.00 0.00 O ATOM 111 CB LYS A 36 0.298 2.410 -1.260 1.00 0.00 C ATOM 112 CG LYS A 36 1.724 2.006 -0.763 1.00 0.00 C ATOM 113 CD LYS A 36 2.794 3.105 -1.085 1.00 0.00 C ATOM 114 CE LYS A 36 2.877 3.633 -2.545 1.00 0.00 C ATOM 115 NZ LYS A 36 3.934 4.694 -2.706 1.00 0.00 N ATOM 0 H LYS A 36 -0.390 1.708 1.097 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.960 2.004 -1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.366 2.517 -2.343 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.098 3.401 -0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.697 1.832 0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.018 1.066 -1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.606 3.957 -0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.773 2.708 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.092 2.803 -3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.909 4.039 -2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.954 5.017 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.716 5.498 -2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.862 4.301 -2.451 1.00 0.00 H new ATOM 129 N LEU A 37 0.180 -0.541 -1.825 1.00 0.00 N ATOM 130 CA LEU A 37 1.159 -0.616 -2.959 1.00 0.00 C ATOM 131 C LEU A 37 0.961 -1.243 -4.388 1.00 0.00 C ATOM 132 O LEU A 37 1.156 -0.520 -5.365 1.00 0.00 O ATOM 133 CB LEU A 37 2.376 -1.646 -2.414 1.00 0.00 C ATOM 134 CG LEU A 37 2.104 -3.104 -1.708 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.683 -2.848 -0.285 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.007 -4.050 -2.244 1.00 0.00 C ATOM 0 H LEU A 37 0.337 -1.149 -1.021 1.00 0.00 H new ATOM 0 HA LEU A 37 1.222 0.455 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.017 -1.840 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.965 -1.069 -1.701 1.00 0.00 H new ATOM 0 HG LEU A 37 3.048 -3.614 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.494 -3.798 0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.476 -2.314 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.774 -2.246 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.986 -4.959 -1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.038 -3.554 -2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.222 -4.305 -3.282 1.00 0.00 H new ATOM 148 N MET A 38 0.546 -2.502 -4.639 1.00 0.00 N ATOM 149 CA MET A 38 -0.405 -3.031 -5.610 1.00 0.00 C ATOM 150 C MET A 38 -1.855 -2.822 -5.168 1.00 0.00 C ATOM 151 O MET A 38 -2.711 -2.326 -5.904 1.00 0.00 O ATOM 152 CB MET A 38 -0.071 -4.549 -5.902 1.00 0.00 C ATOM 153 CG MET A 38 -0.853 -5.361 -6.988 1.00 0.00 C ATOM 154 SD MET A 38 -2.636 -5.746 -6.594 1.00 0.00 S ATOM 155 CE MET A 38 -2.620 -6.862 -5.119 1.00 0.00 C ATOM 0 H MET A 38 0.930 -3.266 -4.083 1.00 0.00 H new ATOM 0 HA MET A 38 -0.303 -2.474 -6.541 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.985 -4.596 -6.169 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.186 -5.086 -4.960 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.821 -4.803 -7.924 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.328 -6.301 -7.159 1.00 0.00 H new ATOM 0 HE1 MET A 38 -3.644 -7.119 -4.846 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.069 -7.772 -5.357 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.138 -6.354 -4.284 1.00 0.00 H new ATOM 165 N GLU A 39 -2.094 -3.237 -3.899 1.00 0.00 N ATOM 166 CA GLU A 39 -3.353 -3.638 -3.289 1.00 0.00 C ATOM 167 C GLU A 39 -4.423 -2.490 -3.247 1.00 0.00 C ATOM 168 O GLU A 39 -5.568 -2.780 -3.600 1.00 0.00 O ATOM 169 CB GLU A 39 -3.339 -4.773 -2.142 1.00 0.00 C ATOM 170 CG GLU A 39 -1.954 -5.195 -1.543 1.00 0.00 C ATOM 171 CD GLU A 39 -1.914 -6.654 -1.068 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.193 -7.460 -1.715 1.00 0.00 O ATOM 173 OE2 GLU A 39 -2.587 -6.992 -0.062 1.00 0.00 O ATOM 0 H GLU A 39 -1.328 -3.299 -3.228 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.789 -4.327 -4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.966 -4.426 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.813 -5.666 -2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.180 -5.044 -2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.715 -4.541 -0.704 1.00 0.00 H new ATOM 181 N ILE A 40 -4.132 -1.184 -2.867 1.00 0.00 N ATOM 182 CA ILE A 40 -4.990 -0.014 -3.188 1.00 0.00 C ATOM 183 C ILE A 40 -4.869 0.452 -4.666 1.00 0.00 C ATOM 184 O ILE A 40 -5.905 0.693 -5.291 1.00 0.00 O ATOM 185 CB ILE A 40 -4.725 1.078 -2.129 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.701 0.843 -0.891 1.00 0.00 C ATOM 187 CG2 ILE A 40 -4.912 2.525 -2.646 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.413 1.641 0.400 1.00 0.00 C ATOM 0 H ILE A 40 -3.298 -0.938 -2.334 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.042 -0.293 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.676 0.985 -1.847 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.716 1.077 -1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.682 -0.218 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.707 3.229 -1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.224 2.708 -3.472 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.937 2.658 -2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.152 1.384 1.159 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.416 1.394 0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.467 2.709 0.187 1.00 0.00 H new ATOM 200 N ILE A 41 -3.629 0.597 -5.256 1.00 0.00 N ATOM 201 CA ILE A 41 -3.408 1.198 -6.637 1.00 0.00 C ATOM 202 C ILE A 41 -4.286 0.417 -7.701 1.00 0.00 C ATOM 203 O ILE A 41 -4.768 0.966 -8.697 1.00 0.00 O ATOM 204 CB ILE A 41 -1.906 1.275 -7.112 1.00 0.00 C ATOM 205 CG1 ILE A 41 -0.993 2.285 -6.369 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.755 1.535 -8.659 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.841 2.267 -4.850 1.00 0.00 C ATOM 0 H ILE A 41 -2.764 0.307 -4.800 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.722 2.239 -6.556 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.557 0.276 -6.850 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.007 2.172 -6.787 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.341 3.282 -6.639 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.697 1.577 -8.919 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.233 0.727 -9.212 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.230 2.482 -8.917 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.156 3.058 -4.543 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.814 2.429 -4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.444 1.302 -4.535 1.00 0.00 H new