USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 hydrogens (2 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0413 K(o=-0.041,f=-1.6!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.05) USER MOD Single : A 18 GLN : amide:sc=-0.00469 X(o=-0.0047,f=-0.35) USER MOD Single : A 19 HIS : no HD1:sc= -0.311 X(o=-0.31,f=0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 -1.181 -6.717 2.096 1.00 0.00 N ATOM 2 CA LEU A 11 -0.804 -6.494 3.481 1.00 0.00 C ATOM 3 C LEU A 11 0.482 -5.667 3.529 1.00 0.00 C ATOM 4 O LEU A 11 0.484 -4.544 4.032 1.00 0.00 O ATOM 5 CB LEU A 11 -0.708 -7.824 4.231 1.00 0.00 C ATOM 6 CG LEU A 11 -2.036 -8.520 4.537 1.00 0.00 C ATOM 7 CD1 LEU A 11 -1.964 -10.011 4.201 1.00 0.00 C ATOM 8 CD2 LEU A 11 -2.461 -8.279 5.986 1.00 0.00 C ATOM 0 HA LEU A 11 -1.573 -5.918 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.091 -8.505 3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.186 -7.651 5.172 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.805 -8.083 3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.921 -10.482 4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.741 -10.135 3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.179 -10.480 4.794 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.408 -8.785 6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.698 -8.671 6.659 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.580 -7.209 6.157 1.00 0.00 H new ATOM 20 N SER A 12 1.545 -6.254 2.999 1.00 0.00 N ATOM 21 CA SER A 12 2.835 -5.586 2.975 1.00 0.00 C ATOM 22 C SER A 12 2.930 -4.675 1.748 1.00 0.00 C ATOM 23 O SER A 12 2.070 -4.720 0.870 1.00 0.00 O ATOM 24 CB SER A 12 3.981 -6.599 2.974 1.00 0.00 C ATOM 25 OG SER A 12 4.973 -6.284 3.947 1.00 0.00 O ATOM 0 H SER A 12 1.539 -7.185 2.583 1.00 0.00 H new ATOM 0 HA SER A 12 2.923 -4.981 3.877 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.584 -7.595 3.170 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.439 -6.627 1.985 1.00 0.00 H new ATOM 0 HG SER A 12 5.686 -6.955 3.916 1.00 0.00 H new ATOM 31 N GLY A 13 3.982 -3.871 1.728 1.00 0.00 N ATOM 32 CA GLY A 13 4.200 -2.951 0.625 1.00 0.00 C ATOM 33 C GLY A 13 4.811 -3.674 -0.578 1.00 0.00 C ATOM 34 O GLY A 13 5.969 -3.441 -0.924 1.00 0.00 O ATOM 0 H GLY A 13 4.693 -3.837 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.254 -2.492 0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.861 -2.145 0.944 1.00 0.00 H new ATOM 38 N ALA A 14 4.008 -4.537 -1.181 1.00 0.00 N ATOM 39 CA ALA A 14 4.455 -5.295 -2.338 1.00 0.00 C ATOM 40 C ALA A 14 4.005 -4.582 -3.614 1.00 0.00 C ATOM 41 O ALA A 14 4.833 -4.201 -4.441 1.00 0.00 O ATOM 42 CB ALA A 14 3.920 -6.726 -2.248 1.00 0.00 C ATOM 0 H ALA A 14 3.049 -4.729 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 14 5.543 -5.355 -2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.255 -7.295 -3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.293 -7.197 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.830 -6.706 -2.226 1.00 0.00 H new ATOM 48 N GLN A 15 2.695 -4.424 -3.736 1.00 0.00 N ATOM 49 CA GLN A 15 2.126 -3.764 -4.898 1.00 0.00 C ATOM 50 C GLN A 15 2.427 -2.265 -4.857 1.00 0.00 C ATOM 51 O GLN A 15 2.119 -1.540 -5.802 1.00 0.00 O ATOM 52 CB GLN A 15 0.620 -4.019 -4.990 1.00 0.00 C ATOM 53 CG GLN A 15 0.155 -4.039 -6.447 1.00 0.00 C ATOM 54 CD GLN A 15 -1.369 -3.939 -6.539 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.056 -3.637 -5.577 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.857 -4.209 -7.745 1.00 0.00 N ATOM 0 H GLN A 15 2.012 -4.742 -3.049 1.00 0.00 H new ATOM 0 HA GLN A 15 2.587 -4.183 -5.792 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.379 -4.970 -4.515 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.082 -3.244 -4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.611 -3.210 -6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.492 -4.958 -6.927 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.226 -4.455 -8.507 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.863 -4.170 -7.909 1.00 0.00 H new ATOM 65 N TYR A 16 3.024 -1.843 -3.752 1.00 0.00 N ATOM 66 CA TYR A 16 3.370 -0.442 -3.576 1.00 0.00 C ATOM 67 C TYR A 16 4.670 -0.102 -4.308 1.00 0.00 C ATOM 68 O TYR A 16 5.000 1.070 -4.482 1.00 0.00 O ATOM 69 CB TYR A 16 3.579 -0.246 -2.074 1.00 0.00 C ATOM 70 CG TYR A 16 3.693 1.219 -1.647 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.596 2.052 -1.742 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.891 1.709 -1.169 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.702 3.431 -1.342 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.998 3.088 -0.768 1.00 0.00 C ATOM 75 CZ TYR A 16 3.897 3.880 -0.874 1.00 0.00 C ATOM 76 OH TYR A 16 3.998 5.183 -0.496 1.00 0.00 O ATOM 0 H TYR A 16 3.277 -2.446 -2.969 1.00 0.00 H new ATOM 0 HA TYR A 16 2.586 0.200 -3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.748 -0.706 -1.539 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.484 -0.773 -1.772 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.658 1.669 -2.116 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.749 1.058 -1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.852 4.093 -1.412 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.930 3.484 -0.392 1.00 0.00 H new ATOM 0 HH TYR A 16 4.909 5.363 -0.182 1.00 0.00 H new ATOM 86 N GLN A 17 5.372 -1.149 -4.718 1.00 0.00 N ATOM 87 CA GLN A 17 6.627 -0.975 -5.429 1.00 0.00 C ATOM 88 C GLN A 17 6.439 -1.264 -6.920 1.00 0.00 C ATOM 89 O GLN A 17 7.366 -1.712 -7.592 1.00 0.00 O ATOM 90 CB GLN A 17 7.721 -1.864 -4.833 1.00 0.00 C ATOM 91 CG GLN A 17 8.285 -1.253 -3.549 1.00 0.00 C ATOM 92 CD GLN A 17 9.789 -1.006 -3.673 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.568 -1.896 -3.973 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.153 0.249 -3.429 1.00 0.00 N ATOM 0 H GLN A 17 5.095 -2.120 -4.571 1.00 0.00 H new ATOM 0 HA GLN A 17 6.944 0.062 -5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.315 -2.853 -4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.523 -1.997 -5.559 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.775 -0.314 -3.335 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.091 -1.920 -2.709 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.450 0.945 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.136 0.516 -3.488 1.00 0.00 H new ATOM 103 N GLN A 18 5.230 -0.996 -7.393 1.00 0.00 N ATOM 104 CA GLN A 18 4.908 -1.221 -8.792 1.00 0.00 C ATOM 105 C GLN A 18 4.252 0.024 -9.392 1.00 0.00 C ATOM 106 O GLN A 18 3.812 0.006 -10.540 1.00 0.00 O ATOM 107 CB GLN A 18 4.009 -2.448 -8.957 1.00 0.00 C ATOM 108 CG GLN A 18 4.723 -3.549 -9.743 1.00 0.00 C ATOM 109 CD GLN A 18 4.829 -3.185 -11.225 1.00 0.00 C ATOM 110 OE1 GLN A 18 5.759 -2.530 -11.665 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.826 -3.645 -11.967 1.00 0.00 N ATOM 0 H GLN A 18 4.463 -0.625 -6.833 1.00 0.00 H new ATOM 0 HA GLN A 18 5.835 -1.415 -9.332 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.720 -2.826 -7.976 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.092 -2.164 -9.473 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.720 -3.706 -9.331 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.181 -4.488 -9.634 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.079 -4.188 -11.534 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.804 -3.455 -12.969 1.00 0.00 H new ATOM 120 N HIS A 19 4.208 1.077 -8.588 1.00 0.00 N ATOM 121 CA HIS A 19 3.613 2.328 -9.027 1.00 0.00 C ATOM 122 C HIS A 19 4.696 3.404 -9.124 1.00 0.00 C ATOM 123 O HIS A 19 4.470 4.467 -9.700 1.00 0.00 O ATOM 124 CB HIS A 19 2.458 2.731 -8.108 1.00 0.00 C ATOM 125 CG HIS A 19 1.237 1.851 -8.233 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.271 2.044 -9.205 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.837 0.773 -7.501 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.663 1.118 -9.054 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.312 0.332 -7.997 1.00 0.00 N ATOM 0 H HIS A 19 4.574 1.089 -7.636 1.00 0.00 H new ATOM 0 HA HIS A 19 3.184 2.203 -10.021 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.805 2.709 -7.075 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.175 3.761 -8.327 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.366 0.350 -6.660 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.548 1.005 -9.662 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.845 -0.464 -7.645 1.00 0.00 H new ATOM 137 N GLY A 20 5.850 3.092 -8.553 1.00 0.00 N ATOM 138 CA GLY A 20 6.969 4.018 -8.569 1.00 0.00 C ATOM 139 C GLY A 20 6.490 5.459 -8.377 1.00 0.00 C ATOM 140 O GLY A 20 6.889 6.354 -9.121 1.00 0.00 O ATOM 0 H GLY A 20 6.034 2.210 -8.076 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.673 3.757 -7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.504 3.932 -9.515 1.00 0.00 H new ATOM 144 N ARG A 21 5.643 5.638 -7.375 1.00 0.00 N ATOM 145 CA ARG A 21 5.105 6.954 -7.075 1.00 0.00 C ATOM 146 C ARG A 21 6.033 7.700 -6.114 1.00 0.00 C ATOM 147 O ARG A 21 5.634 8.691 -5.504 1.00 0.00 O ATOM 148 CB ARG A 21 3.712 6.852 -6.451 1.00 0.00 C ATOM 149 CG ARG A 21 2.629 7.246 -7.458 1.00 0.00 C ATOM 150 CD ARG A 21 1.251 6.769 -6.996 1.00 0.00 C ATOM 151 NE ARG A 21 0.691 7.720 -6.010 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.355 7.446 -5.201 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.963 6.242 -5.256 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.772 8.370 -4.357 1.00 0.00 N ATOM 0 H ARG A 21 5.316 4.893 -6.760 1.00 0.00 H new ATOM 0 HA ARG A 21 5.030 7.503 -8.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.538 5.833 -6.105 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.653 7.500 -5.576 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.620 8.329 -7.583 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.859 6.815 -8.432 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.581 6.683 -7.852 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.330 5.777 -6.552 1.00 0.00 H new ATOM 0 HE ARG A 21 1.123 8.641 -5.937 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.633 5.533 -5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.753 6.041 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.306 9.276 -4.322 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.561 8.178 -3.740 1.00 0.00 H new ATOM 167 N ALA A 22 7.253 7.195 -6.010 1.00 0.00 N ATOM 168 CA ALA A 22 8.242 7.802 -5.134 1.00 0.00 C ATOM 169 C ALA A 22 9.594 7.117 -5.345 1.00 0.00 C ATOM 170 O ALA A 22 10.466 7.656 -6.023 1.00 0.00 O ATOM 171 CB ALA A 22 7.763 7.710 -3.683 1.00 0.00 C ATOM 0 H ALA A 22 7.580 6.373 -6.517 1.00 0.00 H new ATOM 0 HA ALA A 22 8.367 8.859 -5.371 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.504 8.165 -3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.814 8.236 -3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.629 6.663 -3.410 1.00 0.00 H new ATOM 177 N LEU A 23 9.723 5.939 -4.753 1.00 0.00 N ATOM 178 CA LEU A 23 10.954 5.176 -4.867 1.00 0.00 C ATOM 179 C LEU A 23 12.150 6.121 -4.739 1.00 0.00 C ATOM 180 O LEU A 23 12.688 6.587 -5.743 1.00 0.00 O ATOM 181 CB LEU A 23 10.956 4.353 -6.158 1.00 0.00 C ATOM 182 CG LEU A 23 10.838 2.837 -5.988 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.527 2.158 -7.323 1.00 0.00 C ATOM 184 CD2 LEU A 23 12.092 2.260 -5.330 1.00 0.00 C ATOM 0 H LEU A 23 8.996 5.494 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 23 11.031 4.454 -4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.131 4.694 -6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.877 4.567 -6.700 1.00 0.00 H new ATOM 0 HG LEU A 23 10.001 2.632 -5.320 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.448 1.081 -7.174 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.584 2.540 -7.715 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.327 2.368 -8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.982 1.181 -5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.961 2.475 -5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.228 2.712 -4.348 1.00 0.00 H new HETATM 196 N NH2 A 224 12.532 6.375 -3.496 1.00 0.00 N TER 199 NH2 A 224