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= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.68 X(o=-1.7,f=-2.1) USER MOD Single : A 18 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.1!) USER MOD Single : A 19 HIS : no HD1:sc=-0.00922 X(o=-0.0092,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 5.470 -12.154 4.268 1.00 0.00 N ATOM 2 CA LEU A 11 6.010 -10.913 3.742 1.00 0.00 C ATOM 3 C LEU A 11 5.406 -10.643 2.362 1.00 0.00 C ATOM 4 O LEU A 11 6.116 -10.652 1.358 1.00 0.00 O ATOM 5 CB LEU A 11 7.540 -10.949 3.748 1.00 0.00 C ATOM 6 CG LEU A 11 8.236 -9.742 4.383 1.00 0.00 C ATOM 7 CD1 LEU A 11 9.660 -10.098 4.816 1.00 0.00 C ATOM 8 CD2 LEU A 11 8.208 -8.536 3.442 1.00 0.00 C ATOM 0 HA LEU A 11 5.732 -10.075 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.861 -11.847 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.886 -11.043 2.719 1.00 0.00 H new ATOM 0 HG LEU A 11 7.686 -9.462 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.133 -9.224 5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.627 -10.907 5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.236 -10.417 3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.709 -7.692 3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.721 -8.787 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.174 -8.268 3.224 1.00 0.00 H new ATOM 20 N SER A 12 4.102 -10.410 2.357 1.00 0.00 N ATOM 21 CA SER A 12 3.395 -10.138 1.118 1.00 0.00 C ATOM 22 C SER A 12 2.751 -8.751 1.175 1.00 0.00 C ATOM 23 O SER A 12 1.594 -8.618 1.572 1.00 0.00 O ATOM 24 CB SER A 12 2.335 -11.206 0.843 1.00 0.00 C ATOM 25 OG SER A 12 2.876 -12.523 0.896 1.00 0.00 O ATOM 0 H SER A 12 3.516 -10.404 3.192 1.00 0.00 H new ATOM 0 HA SER A 12 4.116 -10.162 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.531 -11.115 1.573 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.894 -11.035 -0.139 1.00 0.00 H new ATOM 0 HG SER A 12 2.167 -13.175 0.717 1.00 0.00 H new ATOM 31 N GLY A 13 3.526 -7.756 0.773 1.00 0.00 N ATOM 32 CA GLY A 13 3.045 -6.385 0.775 1.00 0.00 C ATOM 33 C GLY A 13 4.063 -5.447 0.125 1.00 0.00 C ATOM 34 O GLY A 13 4.787 -4.733 0.819 1.00 0.00 O ATOM 0 H GLY A 13 4.484 -7.871 0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.098 -6.327 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.852 -6.065 1.799 1.00 0.00 H new ATOM 38 N ALA A 14 4.087 -5.476 -1.200 1.00 0.00 N ATOM 39 CA ALA A 14 5.004 -4.636 -1.951 1.00 0.00 C ATOM 40 C ALA A 14 4.313 -4.147 -3.225 1.00 0.00 C ATOM 41 O ALA A 14 4.909 -4.154 -4.301 1.00 0.00 O ATOM 42 CB ALA A 14 6.286 -5.418 -2.246 1.00 0.00 C ATOM 0 H ALA A 14 3.486 -6.068 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 14 5.284 -3.757 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.975 -4.788 -2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.753 -5.718 -1.308 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.044 -6.305 -2.831 1.00 0.00 H new ATOM 48 N GLN A 15 3.066 -3.732 -3.061 1.00 0.00 N ATOM 49 CA GLN A 15 2.287 -3.240 -4.185 1.00 0.00 C ATOM 50 C GLN A 15 2.467 -1.728 -4.333 1.00 0.00 C ATOM 51 O GLN A 15 1.967 -1.130 -5.286 1.00 0.00 O ATOM 52 CB GLN A 15 0.809 -3.603 -4.030 1.00 0.00 C ATOM 53 CG GLN A 15 0.165 -2.807 -2.894 1.00 0.00 C ATOM 54 CD GLN A 15 -1.003 -3.578 -2.277 1.00 0.00 C ATOM 55 OE1 GLN A 15 -2.164 -3.246 -2.458 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.635 -4.621 -1.540 1.00 0.00 N ATOM 0 H GLN A 15 2.575 -3.726 -2.167 1.00 0.00 H new ATOM 0 HA GLN A 15 2.652 -3.721 -5.093 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.282 -3.403 -4.963 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.712 -4.670 -3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.910 -2.593 -2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.187 -1.847 -3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.354 -4.844 -1.429 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.342 -5.199 -1.085 1.00 0.00 H new ATOM 65 N TYR A 16 3.182 -1.153 -3.378 1.00 0.00 N ATOM 66 CA TYR A 16 3.434 0.279 -3.391 1.00 0.00 C ATOM 67 C TYR A 16 4.666 0.611 -4.233 1.00 0.00 C ATOM 68 O TYR A 16 4.755 1.694 -4.810 1.00 0.00 O ATOM 69 CB TYR A 16 3.703 0.672 -1.937 1.00 0.00 C ATOM 70 CG TYR A 16 5.120 0.349 -1.457 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.399 -0.887 -0.913 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.119 1.296 -1.570 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.733 -1.190 -0.462 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.452 0.992 -1.119 1.00 0.00 C ATOM 75 CZ TYR A 16 7.694 -0.236 -0.586 1.00 0.00 C ATOM 76 OH TYR A 16 8.953 -0.522 -0.161 1.00 0.00 O ATOM 0 H TYR A 16 3.595 -1.652 -2.590 1.00 0.00 H new ATOM 0 HA TYR A 16 2.587 0.814 -3.819 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.526 1.741 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.987 0.160 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.618 -1.627 -0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.900 2.264 -1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.965 -2.154 -0.035 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.243 1.723 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 16 9.534 0.253 -0.313 1.00 0.00 H new ATOM 86 N GLN A 17 5.588 -0.340 -4.278 1.00 0.00 N ATOM 87 CA GLN A 17 6.811 -0.163 -5.041 1.00 0.00 C ATOM 88 C GLN A 17 6.637 -0.710 -6.459 1.00 0.00 C ATOM 89 O GLN A 17 7.597 -1.177 -7.070 1.00 0.00 O ATOM 90 CB GLN A 17 7.996 -0.827 -4.338 1.00 0.00 C ATOM 91 CG GLN A 17 9.221 0.090 -4.343 1.00 0.00 C ATOM 92 CD GLN A 17 9.898 0.094 -5.715 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.106 -0.934 -6.336 1.00 0.00 O ATOM 94 NE2 GLN A 17 10.229 1.306 -6.151 1.00 0.00 N ATOM 0 H GLN A 17 5.512 -1.236 -3.798 1.00 0.00 H new ATOM 0 HA GLN A 17 7.023 0.904 -5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.724 -1.071 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.238 -1.766 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.922 1.104 -4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.930 -0.241 -3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.026 2.126 -5.580 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.686 1.415 -7.056 1.00 0.00 H new ATOM 103 N GLN A 18 5.406 -0.634 -6.941 1.00 0.00 N ATOM 104 CA GLN A 18 5.094 -1.117 -8.276 1.00 0.00 C ATOM 105 C GLN A 18 4.405 -0.018 -9.089 1.00 0.00 C ATOM 106 O GLN A 18 3.966 -0.256 -10.213 1.00 0.00 O ATOM 107 CB GLN A 18 4.230 -2.377 -8.215 1.00 0.00 C ATOM 108 CG GLN A 18 5.000 -3.596 -8.729 1.00 0.00 C ATOM 109 CD GLN A 18 5.499 -4.457 -7.568 1.00 0.00 C ATOM 110 OE1 GLN A 18 4.759 -4.825 -6.671 1.00 0.00 O ATOM 111 NE2 GLN A 18 6.794 -4.757 -7.635 1.00 0.00 N ATOM 0 H GLN A 18 4.612 -0.245 -6.432 1.00 0.00 H new ATOM 0 HA GLN A 18 6.027 -1.381 -8.774 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.908 -2.552 -7.188 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.329 -2.234 -8.811 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.356 -4.191 -9.377 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.846 -3.268 -9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.357 -4.416 -8.414 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.224 -5.328 -6.907 1.00 0.00 H new ATOM 120 N HIS A 19 4.332 1.161 -8.489 1.00 0.00 N ATOM 121 CA HIS A 19 3.705 2.296 -9.144 1.00 0.00 C ATOM 122 C HIS A 19 4.759 3.363 -9.443 1.00 0.00 C ATOM 123 O HIS A 19 4.497 4.308 -10.186 1.00 0.00 O ATOM 124 CB HIS A 19 2.540 2.830 -8.307 1.00 0.00 C ATOM 125 CG HIS A 19 1.274 2.017 -8.424 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.331 2.237 -9.413 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.806 0.983 -7.668 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.656 1.368 -9.250 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.361 0.593 -8.168 1.00 0.00 N ATOM 0 H HIS A 19 4.697 1.355 -7.556 1.00 0.00 H new ATOM 0 HA HIS A 19 3.278 1.981 -10.096 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.843 2.862 -7.260 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.330 3.856 -8.609 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.300 0.554 -6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.539 1.288 -9.866 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.941 -0.162 -7.803 1.00 0.00 H new ATOM 137 N GLY A 20 5.928 3.176 -8.849 1.00 0.00 N ATOM 138 CA GLY A 20 7.024 4.111 -9.043 1.00 0.00 C ATOM 139 C GLY A 20 6.535 5.557 -8.939 1.00 0.00 C ATOM 140 O GLY A 20 6.928 6.408 -9.737 1.00 0.00 O ATOM 0 H GLY A 20 6.141 2.391 -8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.798 3.930 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.479 3.946 -10.020 1.00 0.00 H new ATOM 144 N ARG A 21 5.685 5.792 -7.950 1.00 0.00 N ATOM 145 CA ARG A 21 5.139 7.120 -7.732 1.00 0.00 C ATOM 146 C ARG A 21 6.087 7.948 -6.862 1.00 0.00 C ATOM 147 O ARG A 21 5.725 9.027 -6.395 1.00 0.00 O ATOM 148 CB ARG A 21 3.769 7.048 -7.054 1.00 0.00 C ATOM 149 CG ARG A 21 2.645 7.307 -8.059 1.00 0.00 C ATOM 150 CD ARG A 21 1.588 8.243 -7.470 1.00 0.00 C ATOM 151 NE ARG A 21 0.343 7.492 -7.197 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.741 8.018 -6.590 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.742 9.307 -6.184 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.801 7.256 -6.396 1.00 0.00 N ATOM 0 H ARG A 21 5.361 5.084 -7.291 1.00 0.00 H new ATOM 0 HA ARG A 21 5.026 7.595 -8.706 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.636 6.067 -6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.718 7.782 -6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.058 7.745 -8.967 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.182 6.362 -8.343 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.961 8.692 -6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.386 9.059 -8.164 1.00 0.00 H new ATOM 0 HE ARG A 21 0.302 6.515 -7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.081 9.890 -6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.566 9.697 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.793 6.284 -6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.628 7.640 -5.938 1.00 0.00 H new ATOM 167 N ALA A 22 7.284 7.411 -6.671 1.00 0.00 N ATOM 168 CA ALA A 22 8.287 8.087 -5.866 1.00 0.00 C ATOM 169 C ALA A 22 9.593 7.291 -5.914 1.00 0.00 C ATOM 170 O ALA A 22 10.568 7.728 -6.523 1.00 0.00 O ATOM 171 CB ALA A 22 7.763 8.262 -4.439 1.00 0.00 C ATOM 0 H ALA A 22 7.581 6.516 -7.060 1.00 0.00 H new ATOM 0 HA ALA A 22 8.492 9.082 -6.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.515 8.769 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.850 8.858 -4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.550 7.284 -4.007 1.00 0.00 H new ATOM 177 N LEU A 23 9.570 6.137 -5.263 1.00 0.00 N ATOM 178 CA LEU A 23 10.740 5.277 -5.224 1.00 0.00 C ATOM 179 C LEU A 23 10.939 4.631 -6.597 1.00 0.00 C ATOM 180 O LEU A 23 11.968 4.833 -7.239 1.00 0.00 O ATOM 181 CB LEU A 23 10.624 4.268 -4.080 1.00 0.00 C ATOM 182 CG LEU A 23 10.576 4.856 -2.668 1.00 0.00 C ATOM 183 CD1 LEU A 23 9.726 3.986 -1.741 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.985 5.075 -2.116 1.00 0.00 C ATOM 0 H LEU A 23 8.760 5.778 -4.758 1.00 0.00 H new ATOM 0 HA LEU A 23 11.636 5.861 -5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.723 3.675 -4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.470 3.584 -4.138 1.00 0.00 H new ATOM 0 HG LEU A 23 10.097 5.834 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.708 4.426 -0.744 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.709 3.926 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.154 2.985 -1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.921 5.494 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.514 4.122 -2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.526 5.765 -2.763 1.00 0.00 H new HETATM 196 N NH2 A 224 9.938 3.866 -7.005 1.00 0.00 N TER 199 NH2 A 224