USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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 HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HE2:sc= 0.353 K(o=0.35,f=-4.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.475 (180deg=-0.475) USER MOD Single : A 29 ASN : amide:sc= 0.8 K(o=0.8,f=-4.1!) USER MOD Single : A 34 GLN : amide:sc= -0.301 X(o=-0.3,f=-0.16) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 5.976 8.074 3.617 1.00 0.00 C HETATM 2 O ACE A 24 7.084 7.814 4.037 1.00 0.00 O HETATM 3 CH3 ACE A 24 5.553 9.522 3.376 1.00 0.00 C HETATM 0 H1 ACE A 24 5.296 9.656 2.325 1.00 0.00 H new HETATM 0 H2 ACE A 24 4.686 9.756 3.994 1.00 0.00 H new HETATM 0 H3 ACE A 24 6.375 10.189 3.636 1.00 0.00 H new ATOM 7 N ARG A 25 5.080 7.162 3.338 1.00 0.00 N ATOM 8 CA ARG A 25 5.341 5.698 3.525 1.00 0.00 C ATOM 9 C ARG A 25 5.097 4.986 2.171 1.00 0.00 C ATOM 10 O ARG A 25 4.640 3.863 2.119 1.00 0.00 O ATOM 11 CB ARG A 25 4.367 5.251 4.658 1.00 0.00 C ATOM 12 CG ARG A 25 4.477 3.751 5.039 1.00 0.00 C ATOM 13 CD ARG A 25 3.353 3.417 6.046 1.00 0.00 C ATOM 14 NE ARG A 25 3.176 1.922 6.047 1.00 0.00 N ATOM 15 CZ ARG A 25 3.336 1.144 7.086 1.00 0.00 C ATOM 16 NH1 ARG A 25 3.685 1.638 8.238 1.00 0.00 N ATOM 17 NH2 ARG A 25 3.138 -0.133 6.925 1.00 0.00 N ATOM 0 H ARG A 25 4.150 7.376 2.978 1.00 0.00 H new ATOM 0 HA ARG A 25 6.362 5.452 3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.559 5.854 5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.344 5.460 4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.387 3.127 4.150 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.453 3.542 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.613 3.773 7.043 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.425 3.913 5.763 1.00 0.00 H new ATOM 0 HE ARG A 25 2.910 1.480 5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.837 2.642 8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.807 1.022 9.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.867 -0.496 6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.254 -0.770 7.713 1.00 0.00 H new ATOM 31 N HIS A 26 5.414 5.662 1.100 1.00 0.00 N ATOM 32 CA HIS A 26 5.223 5.090 -0.268 1.00 0.00 C ATOM 33 C HIS A 26 6.522 5.320 -1.065 1.00 0.00 C ATOM 34 O HIS A 26 6.531 5.912 -2.130 1.00 0.00 O ATOM 35 CB HIS A 26 3.983 5.809 -0.872 1.00 0.00 C ATOM 36 CG HIS A 26 3.563 5.227 -2.231 1.00 0.00 C ATOM 37 ND1 HIS A 26 4.315 5.311 -3.285 1.00 0.00 N ATOM 38 CD2 HIS A 26 2.396 4.568 -2.539 1.00 0.00 C ATOM 39 CE1 HIS A 26 3.584 4.707 -4.186 1.00 0.00 C ATOM 40 NE2 HIS A 26 2.424 4.237 -3.804 1.00 0.00 N ATOM 0 H HIS A 26 5.805 6.604 1.114 1.00 0.00 H new ATOM 0 HA HIS A 26 5.036 4.016 -0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.148 5.732 -0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.204 6.870 -0.989 1.00 0.00 H new ATOM 0 HD1 HIS A 26 5.236 5.737 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.590 4.359 -1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.924 4.600 -5.205 1.00 0.00 H new ATOM 48 N TYR A 27 7.594 4.832 -0.494 1.00 0.00 N ATOM 49 CA TYR A 27 8.950 4.960 -1.112 1.00 0.00 C ATOM 50 C TYR A 27 9.555 3.573 -1.390 1.00 0.00 C ATOM 51 O TYR A 27 8.820 2.635 -1.616 1.00 0.00 O ATOM 52 CB TYR A 27 9.777 5.825 -0.116 1.00 0.00 C ATOM 53 CG TYR A 27 9.083 7.203 0.087 1.00 0.00 C ATOM 54 CD1 TYR A 27 8.458 7.873 -0.958 1.00 0.00 C ATOM 55 CD2 TYR A 27 9.068 7.797 1.335 1.00 0.00 C ATOM 56 CE1 TYR A 27 7.840 9.090 -0.760 1.00 0.00 C ATOM 57 CE2 TYR A 27 8.448 9.015 1.529 1.00 0.00 C ATOM 58 CZ TYR A 27 7.830 9.670 0.488 1.00 0.00 C ATOM 59 OH TYR A 27 7.208 10.882 0.709 1.00 0.00 O ATOM 0 H TYR A 27 7.586 4.337 0.398 1.00 0.00 H new ATOM 0 HA TYR A 27 8.930 5.443 -2.089 1.00 0.00 H new ATOM 0 HB2 TYR A 27 9.868 5.309 0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.788 5.969 -0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.456 7.432 -1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.547 7.303 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.361 9.590 -1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.448 9.461 2.513 1.00 0.00 H new ATOM 0 HH TYR A 27 7.304 11.132 1.652 1.00 0.00 H new ATOM 69 N LYS A 28 10.857 3.458 -1.371 1.00 0.00 N ATOM 70 CA LYS A 28 11.511 2.128 -1.641 1.00 0.00 C ATOM 71 C LYS A 28 11.617 1.305 -0.337 1.00 0.00 C ATOM 72 O LYS A 28 11.558 0.085 -0.340 1.00 0.00 O ATOM 73 CB LYS A 28 12.915 2.413 -2.264 1.00 0.00 C ATOM 74 CG LYS A 28 13.412 1.150 -3.002 1.00 0.00 C ATOM 75 CD LYS A 28 14.726 1.408 -3.787 1.00 0.00 C ATOM 76 CE LYS A 28 15.935 1.720 -2.868 1.00 0.00 C ATOM 77 NZ LYS A 28 15.942 0.723 -1.755 1.00 0.00 N ATOM 0 H LYS A 28 11.503 4.224 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 28 10.917 1.535 -2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.855 3.253 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.622 2.694 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.573 0.349 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.640 0.807 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.956 0.533 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.574 2.242 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.866 1.667 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.860 2.733 -2.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.747 0.913 -1.124 1.00 0.00 H new ATOM 89 N ASN A 29 11.789 2.026 0.743 1.00 0.00 N ATOM 90 CA ASN A 29 11.912 1.455 2.130 1.00 0.00 C ATOM 91 C ASN A 29 11.106 0.187 2.331 1.00 0.00 C ATOM 92 O ASN A 29 11.610 -0.832 2.759 1.00 0.00 O ATOM 93 CB ASN A 29 11.444 2.500 3.146 1.00 0.00 C ATOM 94 CG ASN A 29 12.308 3.734 2.976 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.280 4.366 1.939 1.00 0.00 O ATOM 96 ND2 ASN A 29 13.085 4.112 3.942 1.00 0.00 N ATOM 0 H ASN A 29 11.853 3.044 0.720 1.00 0.00 H new ATOM 0 HA ASN A 29 12.961 1.197 2.273 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.394 2.744 2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.530 2.111 4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.672 4.939 3.831 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.110 3.583 4.813 1.00 0.00 H new ATOM 103 N LEU A 30 9.851 0.339 2.011 1.00 0.00 N ATOM 104 CA LEU A 30 8.840 -0.757 2.113 1.00 0.00 C ATOM 105 C LEU A 30 9.475 -2.124 1.857 1.00 0.00 C ATOM 106 O LEU A 30 9.255 -3.076 2.580 1.00 0.00 O ATOM 107 CB LEU A 30 7.704 -0.514 1.079 1.00 0.00 C ATOM 108 CG LEU A 30 6.746 0.680 1.418 1.00 0.00 C ATOM 109 CD1 LEU A 30 6.006 0.413 2.744 1.00 0.00 C ATOM 110 CD2 LEU A 30 7.473 2.038 1.525 1.00 0.00 C ATOM 0 H LEU A 30 9.467 1.219 1.667 1.00 0.00 H new ATOM 0 HA LEU A 30 8.434 -0.752 3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.154 -0.334 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.110 -1.424 0.993 1.00 0.00 H new ATOM 0 HG LEU A 30 6.044 0.744 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.345 1.250 2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.418 -0.500 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.732 0.300 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.751 2.820 1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.224 1.987 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.958 2.267 0.576 1.00 0.00 H new ATOM 122 N ILE A 31 10.261 -2.156 0.814 1.00 0.00 N ATOM 123 CA ILE A 31 10.958 -3.412 0.417 1.00 0.00 C ATOM 124 C ILE A 31 12.406 -3.360 0.894 1.00 0.00 C ATOM 125 O ILE A 31 12.913 -4.243 1.558 1.00 0.00 O ATOM 126 CB ILE A 31 10.877 -3.550 -1.138 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.376 -3.468 -1.566 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.462 -4.923 -1.559 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.225 -3.532 -3.102 1.00 0.00 C ATOM 0 H ILE A 31 10.451 -1.354 0.213 1.00 0.00 H new ATOM 0 HA ILE A 31 10.485 -4.281 0.875 1.00 0.00 H new ATOM 0 HB ILE A 31 11.445 -2.754 -1.619 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.820 -4.287 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.940 -2.541 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.408 -5.025 -2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.502 -4.989 -1.240 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.888 -5.722 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.169 -3.473 -3.367 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.760 -2.698 -3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.639 -4.471 -3.469 1.00 0.00 H new ATOM 141 N GLU A 32 13.018 -2.281 0.518 1.00 0.00 N ATOM 142 CA GLU A 32 14.454 -1.985 0.852 1.00 0.00 C ATOM 143 C GLU A 32 14.841 -2.225 2.316 1.00 0.00 C ATOM 144 O GLU A 32 15.994 -2.460 2.616 1.00 0.00 O ATOM 145 CB GLU A 32 14.699 -0.538 0.451 1.00 0.00 C ATOM 146 CG GLU A 32 16.212 -0.152 0.432 1.00 0.00 C ATOM 147 CD GLU A 32 16.301 1.039 -0.531 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.672 2.138 -0.164 1.00 0.00 O ATOM 0 H GLU A 32 12.569 -1.551 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 32 15.087 -2.683 0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.274 -0.365 -0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.172 0.118 1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.564 0.117 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.828 -0.984 0.090 1.00 0.00 H new ATOM 155 N ARG A 33 13.857 -2.140 3.164 1.00 0.00 N ATOM 156 CA ARG A 33 14.034 -2.344 4.637 1.00 0.00 C ATOM 157 C ARG A 33 13.557 -3.773 4.937 1.00 0.00 C ATOM 158 O ARG A 33 14.113 -4.471 5.759 1.00 0.00 O ATOM 159 CB ARG A 33 13.185 -1.261 5.375 1.00 0.00 C ATOM 160 CG ARG A 33 13.616 -1.069 6.865 1.00 0.00 C ATOM 161 CD ARG A 33 13.167 -2.238 7.779 1.00 0.00 C ATOM 162 NE ARG A 33 13.659 -1.951 9.173 1.00 0.00 N ATOM 163 CZ ARG A 33 14.328 -2.811 9.909 1.00 0.00 C ATOM 164 NH1 ARG A 33 14.596 -4.007 9.456 1.00 0.00 N ATOM 165 NH2 ARG A 33 14.704 -2.430 11.098 1.00 0.00 N ATOM 0 H ARG A 33 12.897 -1.929 2.890 1.00 0.00 H new ATOM 0 HA ARG A 33 15.066 -2.237 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.279 -0.311 4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.133 -1.543 5.339 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.701 -0.972 6.914 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.195 -0.137 7.242 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.081 -2.334 7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.574 -3.183 7.418 1.00 0.00 H new ATOM 0 HE ARG A 33 13.461 -1.033 9.571 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.286 -4.281 8.524 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.116 -4.667 10.035 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.477 -1.492 11.428 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.225 -3.070 11.698 1.00 0.00 H new ATOM 179 N GLN A 34 12.518 -4.164 4.253 1.00 0.00 N ATOM 180 CA GLN A 34 11.925 -5.535 4.418 1.00 0.00 C ATOM 181 C GLN A 34 13.094 -6.528 4.321 1.00 0.00 C ATOM 182 O GLN A 34 13.275 -7.419 5.127 1.00 0.00 O ATOM 183 CB GLN A 34 10.917 -5.818 3.279 1.00 0.00 C ATOM 184 CG GLN A 34 9.793 -6.765 3.786 1.00 0.00 C ATOM 185 CD GLN A 34 8.783 -6.033 4.690 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.038 -6.640 5.432 1.00 0.00 O ATOM 187 NE2 GLN A 34 8.693 -4.736 4.672 1.00 0.00 N ATOM 0 H GLN A 34 12.038 -3.580 3.568 1.00 0.00 H new ATOM 0 HA GLN A 34 11.398 -5.622 5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.484 -4.883 2.925 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.431 -6.272 2.432 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.269 -7.195 2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.238 -7.593 4.337 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.302 -4.191 4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.013 -4.264 5.268 1.00 0.00 H new ATOM 196 N ARG A 35 13.873 -6.300 3.297 1.00 0.00 N ATOM 197 CA ARG A 35 15.061 -7.162 3.034 1.00 0.00 C ATOM 198 C ARG A 35 16.279 -6.737 3.868 1.00 0.00 C ATOM 199 O ARG A 35 17.380 -6.579 3.379 1.00 0.00 O ATOM 200 CB ARG A 35 15.397 -7.074 1.554 1.00 0.00 C ATOM 201 CG ARG A 35 14.271 -7.691 0.692 1.00 0.00 C ATOM 202 CD ARG A 35 14.624 -7.539 -0.799 1.00 0.00 C ATOM 203 NE ARG A 35 16.064 -7.951 -0.984 1.00 0.00 N ATOM 204 CZ ARG A 35 16.986 -7.155 -1.472 1.00 0.00 C ATOM 205 NH1 ARG A 35 16.690 -5.942 -1.840 1.00 0.00 N ATOM 206 NH2 ARG A 35 18.201 -7.615 -1.578 1.00 0.00 N ATOM 0 H ARG A 35 13.735 -5.545 2.625 1.00 0.00 H new ATOM 0 HA ARG A 35 14.817 -8.185 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 35 15.545 -6.031 1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.335 -7.593 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.144 -8.745 0.941 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.323 -7.196 0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 35 13.969 -8.160 -1.410 1.00 0.00 H new ATOM 0 HD3 ARG A 35 14.479 -6.508 -1.121 1.00 0.00 H new ATOM 0 HE ARG A 35 16.335 -8.897 -0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.733 -5.601 -1.750 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.415 -5.332 -2.218 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.412 -8.569 -1.285 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.940 -7.021 -1.954 1.00 0.00 H new ATOM 220 N TYR A 36 16.010 -6.570 5.127 1.00 0.00 N ATOM 221 CA TYR A 36 17.050 -6.165 6.125 1.00 0.00 C ATOM 222 C TYR A 36 16.875 -7.123 7.313 1.00 0.00 C ATOM 223 O TYR A 36 16.274 -6.808 8.324 1.00 0.00 O ATOM 224 CB TYR A 36 16.814 -4.694 6.544 1.00 0.00 C ATOM 225 CG TYR A 36 18.029 -4.157 7.322 1.00 0.00 C ATOM 226 CD1 TYR A 36 18.261 -4.513 8.637 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.918 -3.297 6.704 1.00 0.00 C ATOM 228 CE1 TYR A 36 19.356 -4.022 9.318 1.00 0.00 C ATOM 229 CE2 TYR A 36 20.012 -2.808 7.389 1.00 0.00 C ATOM 230 CZ TYR A 36 20.237 -3.167 8.698 1.00 0.00 C ATOM 231 OH TYR A 36 21.329 -2.670 9.376 1.00 0.00 O ATOM 0 H TYR A 36 15.081 -6.701 5.526 1.00 0.00 H new ATOM 0 HA TYR A 36 18.063 -6.224 5.727 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.640 -4.081 5.660 1.00 0.00 H new ATOM 0 HB3 TYR A 36 15.919 -4.624 7.162 1.00 0.00 H new ATOM 0 HD1 TYR A 36 17.578 -5.183 9.137 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.755 -3.006 5.677 1.00 0.00 H new ATOM 0 HE1 TYR A 36 19.522 -4.311 10.345 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.698 -2.137 6.893 1.00 0.00 H new ATOM 0 HH TYR A 36 21.843 -2.083 8.783 1.00 0.00 H new HETATM 241 N NH2 A 37 17.373 -8.320 7.226 1.00 0.00 N TER 244 NH2 A 37