USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.368 (180deg=-0.368) USER MOD Single : A 29 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.021) USER MOD Single : A 34 GLN : amide:sc= -2.57! C(o=-2.6!,f=-3.1!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 15.423 7.635 -4.175 1.00 0.00 C HETATM 2 O ACE A 24 15.744 8.706 -3.707 1.00 0.00 O HETATM 3 CH3 ACE A 24 15.293 7.491 -5.691 1.00 0.00 C HETATM 0 H1 ACE A 24 15.987 6.729 -6.045 1.00 0.00 H new HETATM 0 H2 ACE A 24 14.274 7.198 -5.943 1.00 0.00 H new HETATM 0 H3 ACE A 24 15.525 8.443 -6.168 1.00 0.00 H new ATOM 7 N ARG A 25 15.176 6.563 -3.458 1.00 0.00 N ATOM 8 CA ARG A 25 15.264 6.565 -1.955 1.00 0.00 C ATOM 9 C ARG A 25 14.168 7.463 -1.369 1.00 0.00 C ATOM 10 O ARG A 25 14.416 8.314 -0.537 1.00 0.00 O ATOM 11 CB ARG A 25 16.663 7.079 -1.496 1.00 0.00 C ATOM 12 CG ARG A 25 17.774 6.199 -2.104 1.00 0.00 C ATOM 13 CD ARG A 25 19.145 6.781 -1.722 1.00 0.00 C ATOM 14 NE ARG A 25 20.198 5.904 -2.346 1.00 0.00 N ATOM 15 CZ ARG A 25 20.990 6.284 -3.317 1.00 0.00 C ATOM 16 NH1 ARG A 25 20.894 7.484 -3.820 1.00 0.00 N ATOM 17 NH2 ARG A 25 21.862 5.424 -3.759 1.00 0.00 N ATOM 0 H ARG A 25 14.910 5.664 -3.859 1.00 0.00 H new ATOM 0 HA ARG A 25 15.126 5.545 -1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.798 8.115 -1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.727 7.060 -0.408 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.685 5.176 -1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 25 17.671 6.160 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 25 19.239 7.807 -2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 25 19.262 6.809 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 25 20.301 4.954 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 25 20.198 8.135 -3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 25 21.515 7.771 -4.576 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.911 4.491 -3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 25 22.496 5.683 -4.515 1.00 0.00 H new ATOM 31 N HIS A 26 12.966 7.236 -1.830 1.00 0.00 N ATOM 32 CA HIS A 26 11.802 8.029 -1.350 1.00 0.00 C ATOM 33 C HIS A 26 10.941 7.092 -0.496 1.00 0.00 C ATOM 34 O HIS A 26 10.975 7.129 0.719 1.00 0.00 O ATOM 35 CB HIS A 26 10.985 8.553 -2.569 1.00 0.00 C ATOM 36 CG HIS A 26 11.821 9.447 -3.495 1.00 0.00 C ATOM 37 ND1 HIS A 26 11.361 9.808 -4.655 1.00 0.00 N ATOM 38 CD2 HIS A 26 13.074 9.982 -3.302 1.00 0.00 C ATOM 39 CE1 HIS A 26 12.342 10.539 -5.116 1.00 0.00 C ATOM 40 NE2 HIS A 26 13.396 10.683 -4.356 1.00 0.00 N ATOM 0 H HIS A 26 12.741 6.526 -2.527 1.00 0.00 H new ATOM 0 HA HIS A 26 12.126 8.891 -0.766 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.601 7.705 -3.137 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.122 9.113 -2.210 1.00 0.00 H new ATOM 0 HD2 HIS A 26 13.689 9.845 -2.425 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.284 11.006 -6.088 1.00 0.00 H new ATOM 0 HE2 HIS A 26 14.251 11.208 -4.539 1.00 0.00 H new ATOM 48 N TYR A 27 10.179 6.253 -1.149 1.00 0.00 N ATOM 49 CA TYR A 27 9.306 5.299 -0.400 1.00 0.00 C ATOM 50 C TYR A 27 9.580 3.864 -0.827 1.00 0.00 C ATOM 51 O TYR A 27 8.735 2.992 -0.775 1.00 0.00 O ATOM 52 CB TYR A 27 7.846 5.696 -0.664 1.00 0.00 C ATOM 53 CG TYR A 27 7.219 6.042 0.695 1.00 0.00 C ATOM 54 CD1 TYR A 27 7.734 7.080 1.452 1.00 0.00 C ATOM 55 CD2 TYR A 27 6.151 5.323 1.187 1.00 0.00 C ATOM 56 CE1 TYR A 27 7.190 7.389 2.678 1.00 0.00 C ATOM 57 CE2 TYR A 27 5.608 5.635 2.416 1.00 0.00 C ATOM 58 CZ TYR A 27 6.123 6.667 3.168 1.00 0.00 C ATOM 59 OH TYR A 27 5.569 6.964 4.394 1.00 0.00 O ATOM 0 H TYR A 27 10.123 6.187 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 27 9.515 5.350 0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.795 6.549 -1.340 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.305 4.879 -1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.570 7.652 1.078 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.737 4.511 0.607 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.601 8.201 3.259 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.771 5.065 2.792 1.00 0.00 H new ATOM 0 HH TYR A 27 4.826 6.351 4.574 1.00 0.00 H new ATOM 69 N LYS A 28 10.803 3.680 -1.237 1.00 0.00 N ATOM 70 CA LYS A 28 11.259 2.336 -1.687 1.00 0.00 C ATOM 71 C LYS A 28 11.321 1.479 -0.410 1.00 0.00 C ATOM 72 O LYS A 28 11.128 0.278 -0.432 1.00 0.00 O ATOM 73 CB LYS A 28 12.650 2.488 -2.369 1.00 0.00 C ATOM 74 CG LYS A 28 13.747 2.972 -1.389 1.00 0.00 C ATOM 75 CD LYS A 28 15.117 2.982 -2.116 1.00 0.00 C ATOM 76 CE LYS A 28 16.234 3.069 -1.062 1.00 0.00 C ATOM 77 NZ LYS A 28 16.068 1.836 -0.231 1.00 0.00 N ATOM 0 H LYS A 28 11.513 4.411 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 28 10.598 1.869 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.947 1.530 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.570 3.194 -3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.509 3.971 -1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.789 2.316 -0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.233 2.079 -2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.176 3.829 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.218 3.102 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.138 3.970 -0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.794 1.819 0.514 1.00 0.00 H new ATOM 89 N ASN A 29 11.616 2.181 0.660 1.00 0.00 N ATOM 90 CA ASN A 29 11.736 1.634 2.050 1.00 0.00 C ATOM 91 C ASN A 29 11.045 0.292 2.229 1.00 0.00 C ATOM 92 O ASN A 29 11.656 -0.672 2.643 1.00 0.00 O ATOM 93 CB ASN A 29 11.140 2.685 3.027 1.00 0.00 C ATOM 94 CG ASN A 29 12.088 3.881 3.153 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.137 3.753 3.746 1.00 0.00 O ATOM 96 ND2 ASN A 29 11.797 5.041 2.634 1.00 0.00 N ATOM 0 H ASN A 29 11.790 3.185 0.617 1.00 0.00 H new ATOM 0 HA ASN A 29 12.790 1.452 2.258 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.167 3.018 2.666 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.979 2.233 4.006 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.447 5.821 2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.919 5.169 2.131 1.00 0.00 H new ATOM 103 N LEU A 30 9.781 0.310 1.906 1.00 0.00 N ATOM 104 CA LEU A 30 8.889 -0.891 1.992 1.00 0.00 C ATOM 105 C LEU A 30 9.610 -2.221 1.738 1.00 0.00 C ATOM 106 O LEU A 30 9.416 -3.198 2.433 1.00 0.00 O ATOM 107 CB LEU A 30 7.734 -0.731 0.964 1.00 0.00 C ATOM 108 CG LEU A 30 6.589 0.148 1.534 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.021 1.610 1.786 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.412 0.135 0.539 1.00 0.00 C ATOM 0 H LEU A 30 9.305 1.147 1.570 1.00 0.00 H new ATOM 0 HA LEU A 30 8.516 -0.934 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.119 -0.282 0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.343 -1.713 0.697 1.00 0.00 H new ATOM 0 HG LEU A 30 6.301 -0.273 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.178 2.175 2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.842 1.628 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.348 2.059 0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.600 0.749 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.742 0.534 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.061 -0.888 0.405 1.00 0.00 H new ATOM 122 N ILE A 31 10.436 -2.194 0.730 1.00 0.00 N ATOM 123 CA ILE A 31 11.202 -3.418 0.354 1.00 0.00 C ATOM 124 C ILE A 31 12.606 -3.327 0.923 1.00 0.00 C ATOM 125 O ILE A 31 13.035 -4.150 1.710 1.00 0.00 O ATOM 126 CB ILE A 31 11.207 -3.521 -1.214 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.726 -3.565 -1.717 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.939 -4.816 -1.646 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.654 -3.579 -3.263 1.00 0.00 C ATOM 0 H ILE A 31 10.615 -1.376 0.148 1.00 0.00 H new ATOM 0 HA ILE A 31 10.744 -4.318 0.764 1.00 0.00 H new ATOM 0 HB ILE A 31 11.721 -2.661 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.232 -4.452 -1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.184 -2.700 -1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.942 -4.887 -2.734 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.966 -4.793 -1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.425 -5.681 -1.228 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.611 -3.610 -3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.126 -2.679 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.174 -4.458 -3.644 1.00 0.00 H new ATOM 141 N GLU A 32 13.264 -2.298 0.486 1.00 0.00 N ATOM 142 CA GLU A 32 14.673 -2.003 0.909 1.00 0.00 C ATOM 143 C GLU A 32 14.943 -2.235 2.402 1.00 0.00 C ATOM 144 O GLU A 32 16.064 -2.533 2.759 1.00 0.00 O ATOM 145 CB GLU A 32 15.016 -0.540 0.569 1.00 0.00 C ATOM 146 CG GLU A 32 16.561 -0.274 0.794 1.00 0.00 C ATOM 147 CD GLU A 32 16.981 0.903 -0.115 1.00 0.00 C ATOM 148 OE1 GLU A 32 18.076 0.934 -0.647 1.00 0.00 O ATOM 0 H GLU A 32 12.877 -1.620 -0.171 1.00 0.00 H new ATOM 0 HA GLU A 32 15.303 -2.704 0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.750 -0.328 -0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.429 0.133 1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.758 -0.037 1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.140 -1.166 0.554 1.00 0.00 H new ATOM 155 N ARG A 33 13.925 -2.070 3.198 1.00 0.00 N ATOM 156 CA ARG A 33 14.042 -2.261 4.678 1.00 0.00 C ATOM 157 C ARG A 33 13.498 -3.625 5.125 1.00 0.00 C ATOM 158 O ARG A 33 13.878 -4.132 6.161 1.00 0.00 O ATOM 159 CB ARG A 33 13.258 -1.123 5.365 1.00 0.00 C ATOM 160 CG ARG A 33 13.595 -1.034 6.875 1.00 0.00 C ATOM 161 CD ARG A 33 12.565 -0.101 7.536 1.00 0.00 C ATOM 162 NE ARG A 33 13.016 0.229 8.932 1.00 0.00 N ATOM 163 CZ ARG A 33 12.628 -0.436 9.993 1.00 0.00 C ATOM 164 NH1 ARG A 33 11.860 -1.479 9.862 1.00 0.00 N ATOM 165 NH2 ARG A 33 13.046 -0.030 11.160 1.00 0.00 N ATOM 0 H ARG A 33 12.993 -1.804 2.881 1.00 0.00 H new ATOM 0 HA ARG A 33 15.094 -2.235 4.960 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.493 -0.174 4.882 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.188 -1.289 5.239 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.562 -2.023 7.332 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.605 -0.650 7.018 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.457 0.812 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.587 -0.581 7.562 1.00 0.00 H new ATOM 0 HE ARG A 33 13.658 1.011 9.060 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.560 -1.778 8.934 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.558 -1.997 10.687 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.657 0.784 11.228 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.762 -0.526 12.005 1.00 0.00 H new ATOM 179 N GLN A 34 12.627 -4.193 4.343 1.00 0.00 N ATOM 180 CA GLN A 34 12.034 -5.514 4.696 1.00 0.00 C ATOM 181 C GLN A 34 13.110 -6.584 4.509 1.00 0.00 C ATOM 182 O GLN A 34 13.368 -7.386 5.386 1.00 0.00 O ATOM 183 CB GLN A 34 10.806 -5.738 3.762 1.00 0.00 C ATOM 184 CG GLN A 34 10.077 -7.083 4.037 1.00 0.00 C ATOM 185 CD GLN A 34 10.972 -8.268 3.664 1.00 0.00 C ATOM 186 OE1 GLN A 34 11.514 -8.328 2.581 1.00 0.00 O ATOM 187 NE2 GLN A 34 11.164 -9.230 4.518 1.00 0.00 N ATOM 0 H GLN A 34 12.296 -3.796 3.464 1.00 0.00 H new ATOM 0 HA GLN A 34 11.695 -5.560 5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.102 -4.916 3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.136 -5.715 2.723 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.802 -7.145 5.090 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.151 -7.125 3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 34 10.716 -9.196 5.434 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.763 -10.018 4.272 1.00 0.00 H new ATOM 196 N ARG A 35 13.734 -6.562 3.362 1.00 0.00 N ATOM 197 CA ARG A 35 14.800 -7.575 3.082 1.00 0.00 C ATOM 198 C ARG A 35 16.143 -7.025 3.540 1.00 0.00 C ATOM 199 O ARG A 35 17.115 -6.948 2.816 1.00 0.00 O ATOM 200 CB ARG A 35 14.778 -7.861 1.576 1.00 0.00 C ATOM 201 CG ARG A 35 15.715 -9.067 1.196 1.00 0.00 C ATOM 202 CD ARG A 35 15.686 -9.371 -0.333 1.00 0.00 C ATOM 203 NE ARG A 35 16.225 -8.172 -1.065 1.00 0.00 N ATOM 204 CZ ARG A 35 17.139 -8.199 -2.009 1.00 0.00 C ATOM 205 NH1 ARG A 35 17.662 -9.322 -2.417 1.00 0.00 N ATOM 206 NH2 ARG A 35 17.492 -7.050 -2.515 1.00 0.00 N ATOM 0 H ARG A 35 13.556 -5.895 2.611 1.00 0.00 H new ATOM 0 HA ARG A 35 14.629 -8.506 3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.757 -8.081 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.093 -6.970 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.737 -8.842 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.405 -9.954 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.286 -10.253 -0.556 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.668 -9.588 -0.658 1.00 0.00 H new ATOM 0 HE ARG A 35 15.849 -7.260 -0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.363 -10.204 -2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.370 -9.318 -3.151 1.00 0.00 H new ATOM 0 HH21 ARG A 35 17.063 -6.189 -2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.197 -7.012 -3.251 1.00 0.00 H new ATOM 220 N TYR A 36 16.108 -6.650 4.780 1.00 0.00 N ATOM 221 CA TYR A 36 17.327 -6.087 5.441 1.00 0.00 C ATOM 222 C TYR A 36 17.515 -6.754 6.821 1.00 0.00 C ATOM 223 O TYR A 36 17.656 -6.115 7.845 1.00 0.00 O ATOM 224 CB TYR A 36 17.157 -4.558 5.595 1.00 0.00 C ATOM 225 CG TYR A 36 18.552 -3.942 5.806 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.408 -3.813 4.728 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.979 -3.518 7.051 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.665 -3.269 4.889 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.239 -2.974 7.211 1.00 0.00 C ATOM 230 CZ TYR A 36 21.087 -2.846 6.131 1.00 0.00 C ATOM 231 OH TYR A 36 22.338 -2.295 6.306 1.00 0.00 O ATOM 0 H TYR A 36 15.283 -6.706 5.377 1.00 0.00 H new ATOM 0 HA TYR A 36 18.210 -6.286 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.685 -4.136 4.708 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.508 -4.330 6.441 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.089 -4.142 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.323 -3.613 7.904 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.322 -3.174 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.562 -2.647 8.188 1.00 0.00 H new ATOM 0 HH TYR A 36 22.461 -2.054 7.248 1.00 0.00 H new HETATM 241 N NH2 A 37 17.529 -8.048 6.920 1.00 0.00 N TER 244 NH2 A 37