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 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0292 K(o=-0.029,f=-1.2) USER MOD Single : A 18 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.49) USER MOD Single : A 19 HIS : no HD1:sc= -0.252 X(o=-0.25,f=0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 10.130 -5.808 3.860 1.00 0.00 N ATOM 2 CA LEU A 11 8.808 -5.961 4.442 1.00 0.00 C ATOM 3 C LEU A 11 7.857 -6.541 3.394 1.00 0.00 C ATOM 4 O LEU A 11 8.124 -6.460 2.196 1.00 0.00 O ATOM 5 CB LEU A 11 8.330 -4.638 5.042 1.00 0.00 C ATOM 6 CG LEU A 11 8.384 -4.533 6.567 1.00 0.00 C ATOM 7 CD1 LEU A 11 7.294 -5.389 7.215 1.00 0.00 C ATOM 8 CD2 LEU A 11 9.777 -4.887 7.092 1.00 0.00 C ATOM 0 HA LEU A 11 8.837 -6.668 5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.932 -3.833 4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.302 -4.468 4.722 1.00 0.00 H new ATOM 0 HG LEU A 11 8.188 -3.497 6.845 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.355 -5.296 8.299 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.315 -5.049 6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.434 -6.432 6.932 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.788 -4.804 8.179 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.026 -5.908 6.803 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.511 -4.201 6.669 1.00 0.00 H new ATOM 20 N SER A 12 6.765 -7.113 3.882 1.00 0.00 N ATOM 21 CA SER A 12 5.773 -7.705 3.001 1.00 0.00 C ATOM 22 C SER A 12 4.702 -6.670 2.647 1.00 0.00 C ATOM 23 O SER A 12 3.604 -6.696 3.198 1.00 0.00 O ATOM 24 CB SER A 12 5.131 -8.935 3.645 1.00 0.00 C ATOM 25 OG SER A 12 5.670 -10.149 3.131 1.00 0.00 O ATOM 0 H SER A 12 6.546 -7.179 4.876 1.00 0.00 H new ATOM 0 HA SER A 12 6.274 -8.026 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.282 -8.900 4.724 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.055 -8.914 3.473 1.00 0.00 H new ATOM 0 HG SER A 12 5.236 -10.911 3.568 1.00 0.00 H new ATOM 31 N GLY A 13 5.062 -5.785 1.729 1.00 0.00 N ATOM 32 CA GLY A 13 4.146 -4.744 1.295 1.00 0.00 C ATOM 33 C GLY A 13 4.363 -4.403 -0.181 1.00 0.00 C ATOM 34 O GLY A 13 4.980 -3.390 -0.503 1.00 0.00 O ATOM 0 H GLY A 13 5.975 -5.767 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.118 -5.072 1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.290 -3.851 1.903 1.00 0.00 H new ATOM 38 N ALA A 14 3.843 -5.269 -1.037 1.00 0.00 N ATOM 39 CA ALA A 14 3.971 -5.073 -2.471 1.00 0.00 C ATOM 40 C ALA A 14 2.874 -4.121 -2.952 1.00 0.00 C ATOM 41 O ALA A 14 2.021 -3.706 -2.169 1.00 0.00 O ATOM 42 CB ALA A 14 3.919 -6.428 -3.179 1.00 0.00 C ATOM 0 H ALA A 14 3.332 -6.109 -0.765 1.00 0.00 H new ATOM 0 HA ALA A 14 4.931 -4.617 -2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.015 -6.280 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.737 -7.055 -2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.968 -6.915 -2.963 1.00 0.00 H new ATOM 48 N GLN A 15 2.931 -3.804 -4.238 1.00 0.00 N ATOM 49 CA GLN A 15 1.952 -2.910 -4.831 1.00 0.00 C ATOM 50 C GLN A 15 2.299 -1.455 -4.510 1.00 0.00 C ATOM 51 O GLN A 15 1.624 -0.535 -4.969 1.00 0.00 O ATOM 52 CB GLN A 15 0.538 -3.253 -4.360 1.00 0.00 C ATOM 53 CG GLN A 15 -0.403 -3.456 -5.550 1.00 0.00 C ATOM 54 CD GLN A 15 -0.677 -4.942 -5.785 1.00 0.00 C ATOM 55 OE1 GLN A 15 0.053 -5.633 -6.476 1.00 0.00 O ATOM 56 NE2 GLN A 15 -1.768 -5.394 -5.172 1.00 0.00 N ATOM 0 H GLN A 15 3.640 -4.150 -4.885 1.00 0.00 H new ATOM 0 HA GLN A 15 1.980 -3.040 -5.913 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.563 -4.158 -3.753 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.159 -2.453 -3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.342 -2.934 -5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.038 -3.018 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.335 -4.761 -4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.037 -6.373 -5.266 1.00 0.00 H new ATOM 65 N TYR A 16 3.352 -1.291 -3.723 1.00 0.00 N ATOM 66 CA TYR A 16 3.797 0.036 -3.334 1.00 0.00 C ATOM 67 C TYR A 16 5.119 0.393 -4.015 1.00 0.00 C ATOM 68 O TYR A 16 5.557 1.542 -3.968 1.00 0.00 O ATOM 69 CB TYR A 16 4.016 -0.018 -1.820 1.00 0.00 C ATOM 70 CG TYR A 16 4.126 1.357 -1.157 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.985 2.023 -0.758 1.00 0.00 C ATOM 72 CD2 TYR A 16 5.365 1.930 -0.959 1.00 0.00 C ATOM 73 CE1 TYR A 16 3.089 3.317 -0.135 1.00 0.00 C ATOM 74 CE2 TYR A 16 5.469 3.224 -0.336 1.00 0.00 C ATOM 75 CZ TYR A 16 4.325 3.853 0.046 1.00 0.00 C ATOM 76 OH TYR A 16 4.423 5.076 0.635 1.00 0.00 O ATOM 0 H TYR A 16 3.910 -2.056 -3.344 1.00 0.00 H new ATOM 0 HA TYR A 16 3.061 0.786 -3.624 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.191 -0.565 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.925 -0.583 -1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.015 1.574 -0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.257 1.408 -1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.205 3.850 0.181 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.433 3.684 -0.176 1.00 0.00 H new ATOM 0 HH TYR A 16 5.366 5.333 0.700 1.00 0.00 H new ATOM 86 N GLN A 17 5.719 -0.613 -4.635 1.00 0.00 N ATOM 87 CA GLN A 17 6.983 -0.420 -5.325 1.00 0.00 C ATOM 88 C GLN A 17 6.871 -0.886 -6.778 1.00 0.00 C ATOM 89 O GLN A 17 7.873 -1.225 -7.405 1.00 0.00 O ATOM 90 CB GLN A 17 8.120 -1.147 -4.602 1.00 0.00 C ATOM 91 CG GLN A 17 9.163 -0.156 -4.083 1.00 0.00 C ATOM 92 CD GLN A 17 10.534 -0.819 -3.956 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.685 -2.024 -4.085 1.00 0.00 O ATOM 94 NE2 GLN A 17 11.525 0.030 -3.697 1.00 0.00 N ATOM 0 H GLN A 17 5.353 -1.564 -4.674 1.00 0.00 H new ATOM 0 HA GLN A 17 7.217 0.645 -5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.716 -1.724 -3.770 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.593 -1.856 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.229 0.696 -4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.851 0.231 -3.113 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.331 1.027 -3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.479 -0.316 -3.595 1.00 0.00 H new ATOM 103 N GLN A 18 5.641 -0.887 -7.272 1.00 0.00 N ATOM 104 CA GLN A 18 5.385 -1.305 -8.640 1.00 0.00 C ATOM 105 C GLN A 18 4.601 -0.224 -9.387 1.00 0.00 C ATOM 106 O GLN A 18 4.197 -0.425 -10.531 1.00 0.00 O ATOM 107 CB GLN A 18 4.642 -2.642 -8.674 1.00 0.00 C ATOM 108 CG GLN A 18 5.442 -3.694 -9.446 1.00 0.00 C ATOM 109 CD GLN A 18 4.544 -4.463 -10.417 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.706 -3.901 -11.105 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.762 -5.774 -10.434 1.00 0.00 N ATOM 0 H GLN A 18 4.812 -0.605 -6.750 1.00 0.00 H new ATOM 0 HA GLN A 18 6.342 -1.445 -9.142 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.464 -2.990 -7.656 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.666 -2.508 -9.140 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.249 -3.210 -9.997 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.906 -4.389 -8.746 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.479 -6.180 -9.833 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.212 -6.374 -11.048 1.00 0.00 H new ATOM 120 N HIS A 19 4.412 0.899 -8.710 1.00 0.00 N ATOM 121 CA HIS A 19 3.685 2.012 -9.296 1.00 0.00 C ATOM 122 C HIS A 19 4.634 3.194 -9.502 1.00 0.00 C ATOM 123 O HIS A 19 4.297 4.153 -10.194 1.00 0.00 O ATOM 124 CB HIS A 19 2.466 2.372 -8.446 1.00 0.00 C ATOM 125 CG HIS A 19 1.282 1.457 -8.652 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.336 1.665 -9.640 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.901 0.329 -7.986 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.568 0.700 -9.564 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.216 -0.127 -8.538 1.00 0.00 N ATOM 0 H HIS A 19 4.750 1.062 -7.761 1.00 0.00 H new ATOM 0 HA HIS A 19 3.301 1.725 -10.275 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.750 2.350 -7.394 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.166 3.395 -8.674 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.421 -0.117 -7.151 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.432 0.588 -10.202 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.727 -0.959 -8.244 1.00 0.00 H new ATOM 137 N GLY A 20 5.803 3.088 -8.887 1.00 0.00 N ATOM 138 CA GLY A 20 6.804 4.136 -8.993 1.00 0.00 C ATOM 139 C GLY A 20 6.195 5.508 -8.698 1.00 0.00 C ATOM 140 O GLY A 20 6.294 6.423 -9.513 1.00 0.00 O ATOM 0 H GLY A 20 6.079 2.291 -8.313 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.618 3.938 -8.296 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.234 4.133 -9.994 1.00 0.00 H new ATOM 144 N ARG A 21 5.577 5.606 -7.530 1.00 0.00 N ATOM 145 CA ARG A 21 4.951 6.851 -7.116 1.00 0.00 C ATOM 146 C ARG A 21 5.959 7.732 -6.375 1.00 0.00 C ATOM 147 O ARG A 21 5.635 8.847 -5.970 1.00 0.00 O ATOM 148 CB ARG A 21 3.749 6.588 -6.208 1.00 0.00 C ATOM 149 CG ARG A 21 2.468 7.165 -6.813 1.00 0.00 C ATOM 150 CD ARG A 21 1.515 6.049 -7.246 1.00 0.00 C ATOM 151 NE ARG A 21 0.829 6.428 -8.502 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.247 7.241 -8.561 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.771 7.767 -7.434 1.00 0.00 N ATOM 154 NH2 ARG A 21 -0.780 7.513 -9.737 1.00 0.00 N ATOM 0 H ARG A 21 5.496 4.844 -6.857 1.00 0.00 H new ATOM 0 HA ARG A 21 4.607 7.364 -8.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.632 5.515 -6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.925 7.032 -5.228 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.974 7.807 -6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.716 7.790 -7.671 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.069 5.122 -7.390 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.780 5.863 -6.463 1.00 0.00 H new ATOM 0 HE ARG A 21 1.192 6.051 -9.378 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.354 7.551 -6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.584 8.380 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.379 7.111 -10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.593 8.125 -9.799 1.00 0.00 H new ATOM 167 N ALA A 22 7.161 7.197 -6.220 1.00 0.00 N ATOM 168 CA ALA A 22 8.219 7.920 -5.533 1.00 0.00 C ATOM 169 C ALA A 22 9.512 7.104 -5.597 1.00 0.00 C ATOM 170 O ALA A 22 10.457 7.486 -6.286 1.00 0.00 O ATOM 171 CB ALA A 22 7.786 8.215 -4.096 1.00 0.00 C ATOM 0 H ALA A 22 7.426 6.272 -6.558 1.00 0.00 H new ATOM 0 HA ALA A 22 8.408 8.877 -6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.579 8.757 -3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.880 8.821 -4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.590 7.278 -3.575 1.00 0.00 H new ATOM 177 N LEU A 23 9.512 5.998 -4.869 1.00 0.00 N ATOM 178 CA LEU A 23 10.675 5.126 -4.834 1.00 0.00 C ATOM 179 C LEU A 23 11.939 5.973 -4.684 1.00 0.00 C ATOM 180 O LEU A 23 12.804 5.964 -5.559 1.00 0.00 O ATOM 181 CB LEU A 23 10.692 4.206 -6.057 1.00 0.00 C ATOM 182 CG LEU A 23 9.948 2.877 -5.907 1.00 0.00 C ATOM 183 CD1 LEU A 23 8.452 3.052 -6.176 1.00 0.00 C ATOM 184 CD2 LEU A 23 10.568 1.799 -6.798 1.00 0.00 C ATOM 0 H LEU A 23 8.726 5.685 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 23 10.630 4.466 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.262 4.747 -6.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.730 3.992 -6.311 1.00 0.00 H new ATOM 0 HG LEU A 23 10.052 2.542 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.947 2.093 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.036 3.767 -5.466 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.306 3.421 -7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.021 0.865 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.515 2.114 -7.840 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.610 1.650 -6.517 1.00 0.00 H new HETATM 196 N NH2 A 224 12.007 6.686 -3.569 1.00 0.00 N TER 199 NH2 A 224