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=-0.21) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.428 X(o=-0.43,f=-0.011) USER MOD Single : A 18 GLN : amide:sc=-0.00751 X(o=-0.0075,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.288 X(o=-0.29,f=0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 -1.412 -7.381 5.830 1.00 0.00 N ATOM 2 CA LEU A 11 -0.354 -6.408 5.621 1.00 0.00 C ATOM 3 C LEU A 11 -0.287 -6.044 4.136 1.00 0.00 C ATOM 4 O LEU A 11 -0.624 -6.858 3.278 1.00 0.00 O ATOM 5 CB LEU A 11 0.970 -6.925 6.188 1.00 0.00 C ATOM 6 CG LEU A 11 1.749 -5.947 7.070 1.00 0.00 C ATOM 7 CD1 LEU A 11 1.414 -6.157 8.548 1.00 0.00 C ATOM 8 CD2 LEU A 11 3.252 -6.047 6.803 1.00 0.00 C ATOM 0 HA LEU A 11 -0.570 -5.489 6.165 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.767 -7.825 6.769 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.608 -7.220 5.355 1.00 0.00 H new ATOM 0 HG LEU A 11 1.443 -4.933 6.811 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.981 -5.450 9.154 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.347 -5.997 8.706 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.675 -7.174 8.839 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.783 -5.342 7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.593 -7.060 7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.452 -5.811 5.758 1.00 0.00 H new ATOM 20 N SER A 12 0.151 -4.821 3.878 1.00 0.00 N ATOM 21 CA SER A 12 0.266 -4.340 2.512 1.00 0.00 C ATOM 22 C SER A 12 1.634 -3.688 2.300 1.00 0.00 C ATOM 23 O SER A 12 1.907 -2.618 2.843 1.00 0.00 O ATOM 24 CB SER A 12 -0.850 -3.348 2.180 1.00 0.00 C ATOM 25 OG SER A 12 -1.756 -3.869 1.211 1.00 0.00 O ATOM 0 H SER A 12 0.431 -4.148 4.592 1.00 0.00 H new ATOM 0 HA SER A 12 0.168 -5.193 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.396 -3.099 3.090 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.413 -2.422 1.807 1.00 0.00 H new ATOM 0 HG SER A 12 -2.455 -3.207 1.027 1.00 0.00 H new ATOM 31 N GLY A 13 2.459 -4.360 1.511 1.00 0.00 N ATOM 32 CA GLY A 13 3.792 -3.860 1.220 1.00 0.00 C ATOM 33 C GLY A 13 4.467 -4.697 0.131 1.00 0.00 C ATOM 34 O GLY A 13 5.312 -5.541 0.426 1.00 0.00 O ATOM 0 H GLY A 13 2.230 -5.248 1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.732 -2.820 0.899 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.397 -3.880 2.126 1.00 0.00 H new ATOM 38 N ALA A 14 4.068 -4.433 -1.105 1.00 0.00 N ATOM 39 CA ALA A 14 4.623 -5.151 -2.239 1.00 0.00 C ATOM 40 C ALA A 14 4.240 -4.429 -3.531 1.00 0.00 C ATOM 41 O ALA A 14 5.110 -4.022 -4.300 1.00 0.00 O ATOM 42 CB ALA A 14 4.135 -6.602 -2.215 1.00 0.00 C ATOM 0 H ALA A 14 3.367 -3.732 -1.345 1.00 0.00 H new ATOM 0 HA ALA A 14 5.711 -5.173 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.552 -7.140 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.459 -7.079 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.047 -6.621 -2.272 1.00 0.00 H new ATOM 48 N GLN A 15 2.938 -4.292 -3.732 1.00 0.00 N ATOM 49 CA GLN A 15 2.428 -3.625 -4.917 1.00 0.00 C ATOM 50 C GLN A 15 2.689 -2.120 -4.834 1.00 0.00 C ATOM 51 O GLN A 15 2.433 -1.387 -5.789 1.00 0.00 O ATOM 52 CB GLN A 15 0.939 -3.913 -5.112 1.00 0.00 C ATOM 53 CG GLN A 15 0.728 -5.110 -6.041 1.00 0.00 C ATOM 54 CD GLN A 15 -0.518 -5.903 -5.640 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.519 -5.357 -5.206 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.401 -7.217 -5.810 1.00 0.00 N ATOM 0 H GLN A 15 2.220 -4.632 -3.093 1.00 0.00 H new ATOM 0 HA GLN A 15 2.957 -4.018 -5.785 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.474 -4.111 -4.146 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.447 -3.034 -5.528 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.627 -4.763 -7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.603 -5.759 -6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.466 -7.608 -6.178 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.178 -7.833 -5.572 1.00 0.00 H new ATOM 65 N TYR A 16 3.196 -1.702 -3.683 1.00 0.00 N ATOM 66 CA TYR A 16 3.495 -0.298 -3.462 1.00 0.00 C ATOM 67 C TYR A 16 4.766 0.116 -4.206 1.00 0.00 C ATOM 68 O TYR A 16 5.077 1.303 -4.298 1.00 0.00 O ATOM 69 CB TYR A 16 3.726 -0.147 -1.957 1.00 0.00 C ATOM 70 CG TYR A 16 3.680 1.299 -1.462 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.464 1.914 -1.242 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.853 1.990 -1.235 1.00 0.00 C ATOM 73 CE1 TYR A 16 2.420 3.276 -0.776 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.809 3.352 -0.768 1.00 0.00 C ATOM 75 CZ TYR A 16 3.593 3.928 -0.562 1.00 0.00 C ATOM 76 OH TYR A 16 3.551 5.213 -0.121 1.00 0.00 O ATOM 0 H TYR A 16 3.407 -2.312 -2.893 1.00 0.00 H new ATOM 0 HA TYR A 16 2.680 0.329 -3.824 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.972 -0.727 -1.424 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.696 -0.576 -1.704 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.546 1.374 -1.419 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.805 1.509 -1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.475 3.769 -0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.720 3.903 -0.586 1.00 0.00 H new ATOM 0 HH TYR A 16 4.464 5.551 -0.011 1.00 0.00 H new ATOM 86 N GLN A 17 5.467 -0.885 -4.717 1.00 0.00 N ATOM 87 CA GLN A 17 6.697 -0.640 -5.450 1.00 0.00 C ATOM 88 C GLN A 17 6.516 -0.997 -6.927 1.00 0.00 C ATOM 89 O GLN A 17 7.457 -1.441 -7.582 1.00 0.00 O ATOM 90 CB GLN A 17 7.864 -1.417 -4.838 1.00 0.00 C ATOM 91 CG GLN A 17 8.876 -0.467 -4.193 1.00 0.00 C ATOM 92 CD GLN A 17 8.264 0.253 -2.990 1.00 0.00 C ATOM 93 OE1 GLN A 17 7.996 -0.333 -1.955 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.059 1.552 -3.185 1.00 0.00 N ATOM 0 H GLN A 17 5.206 -1.868 -4.638 1.00 0.00 H new ATOM 0 HA GLN A 17 6.933 0.422 -5.379 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.488 -2.116 -4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.356 -2.009 -5.610 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.756 -1.028 -3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.212 0.265 -4.927 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.307 1.979 -4.077 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.654 2.122 -2.442 1.00 0.00 H new ATOM 103 N GLN A 18 5.298 -0.789 -7.408 1.00 0.00 N ATOM 104 CA GLN A 18 4.982 -1.084 -8.794 1.00 0.00 C ATOM 105 C GLN A 18 4.277 0.110 -9.443 1.00 0.00 C ATOM 106 O GLN A 18 3.832 0.026 -10.587 1.00 0.00 O ATOM 107 CB GLN A 18 4.130 -2.350 -8.906 1.00 0.00 C ATOM 108 CG GLN A 18 4.889 -3.459 -9.636 1.00 0.00 C ATOM 109 CD GLN A 18 4.146 -4.793 -9.530 1.00 0.00 C ATOM 110 OE1 GLN A 18 2.982 -4.913 -9.871 1.00 0.00 O ATOM 111 NE2 GLN A 18 4.885 -5.785 -9.039 1.00 0.00 N ATOM 0 H GLN A 18 4.520 -0.420 -6.862 1.00 0.00 H new ATOM 0 HA GLN A 18 5.915 -1.266 -9.328 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.848 -2.692 -7.910 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.206 -2.125 -9.439 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.013 -3.190 -10.685 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.888 -3.560 -9.213 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.855 -5.615 -8.773 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.481 -6.715 -8.929 1.00 0.00 H new ATOM 120 N HIS A 19 4.197 1.193 -8.685 1.00 0.00 N ATOM 121 CA HIS A 19 3.555 2.402 -9.171 1.00 0.00 C ATOM 122 C HIS A 19 4.604 3.499 -9.363 1.00 0.00 C ATOM 123 O HIS A 19 4.328 4.524 -9.984 1.00 0.00 O ATOM 124 CB HIS A 19 2.418 2.825 -8.239 1.00 0.00 C ATOM 125 CG HIS A 19 1.255 1.863 -8.212 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.224 1.907 -9.135 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.971 0.831 -7.367 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.636 0.941 -8.847 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.172 0.276 -7.751 1.00 0.00 N ATOM 0 H HIS A 19 4.567 1.259 -7.737 1.00 0.00 H new ATOM 0 HA HIS A 19 3.099 2.211 -10.142 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.811 2.932 -7.228 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.057 3.807 -8.546 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.574 0.518 -6.527 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.545 0.719 -9.386 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.628 -0.517 -7.300 1.00 0.00 H new ATOM 137 N GLY A 20 5.785 3.246 -8.819 1.00 0.00 N ATOM 138 CA GLY A 20 6.877 4.199 -8.922 1.00 0.00 C ATOM 139 C GLY A 20 6.390 5.622 -8.645 1.00 0.00 C ATOM 140 O GLY A 20 6.691 6.544 -9.401 1.00 0.00 O ATOM 0 H GLY A 20 6.010 2.394 -8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.663 3.935 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.316 4.148 -9.918 1.00 0.00 H new ATOM 144 N ARG A 21 5.645 5.757 -7.557 1.00 0.00 N ATOM 145 CA ARG A 21 5.113 7.053 -7.170 1.00 0.00 C ATOM 146 C ARG A 21 6.089 7.769 -6.235 1.00 0.00 C ATOM 147 O ARG A 21 5.751 8.794 -5.645 1.00 0.00 O ATOM 148 CB ARG A 21 3.761 6.906 -6.468 1.00 0.00 C ATOM 149 CG ARG A 21 2.615 7.318 -7.395 1.00 0.00 C ATOM 150 CD ARG A 21 2.364 8.826 -7.319 1.00 0.00 C ATOM 151 NE ARG A 21 2.751 9.468 -8.594 1.00 0.00 N ATOM 152 CZ ARG A 21 2.002 9.437 -9.717 1.00 0.00 C ATOM 153 NH1 ARG A 21 0.815 8.792 -9.730 1.00 0.00 N ATOM 154 NH2 ARG A 21 2.445 10.046 -10.800 1.00 0.00 N ATOM 0 H ARG A 21 5.397 4.990 -6.932 1.00 0.00 H new ATOM 0 HA ARG A 21 4.977 7.640 -8.078 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.623 5.873 -6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.745 7.521 -5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.853 7.036 -8.421 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.708 6.780 -7.119 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.311 9.018 -7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.935 9.257 -6.497 1.00 0.00 H new ATOM 0 HE ARG A 21 3.641 9.966 -8.627 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.479 8.324 -8.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.254 8.773 -10.582 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.342 10.531 -10.781 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.891 10.031 -11.656 1.00 0.00 H new ATOM 167 N ALA A 22 7.282 7.201 -6.127 1.00 0.00 N ATOM 168 CA ALA A 22 8.309 7.772 -5.275 1.00 0.00 C ATOM 169 C ALA A 22 9.593 6.950 -5.408 1.00 0.00 C ATOM 170 O ALA A 22 10.568 7.409 -6.001 1.00 0.00 O ATOM 171 CB ALA A 22 7.802 7.830 -3.832 1.00 0.00 C ATOM 0 H ALA A 22 7.559 6.350 -6.617 1.00 0.00 H new ATOM 0 HA ALA A 22 8.537 8.793 -5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.573 8.259 -3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.906 8.450 -3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.565 6.823 -3.489 1.00 0.00 H new ATOM 177 N LEU A 23 9.551 5.750 -4.848 1.00 0.00 N ATOM 178 CA LEU A 23 10.697 4.860 -4.898 1.00 0.00 C ATOM 179 C LEU A 23 11.975 5.667 -4.654 1.00 0.00 C ATOM 180 O LEU A 23 12.624 6.109 -5.600 1.00 0.00 O ATOM 181 CB LEU A 23 10.709 4.073 -6.210 1.00 0.00 C ATOM 182 CG LEU A 23 10.160 2.647 -6.141 1.00 0.00 C ATOM 183 CD1 LEU A 23 9.947 2.073 -7.543 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.060 1.753 -5.286 1.00 0.00 C ATOM 0 H LEU A 23 8.740 5.374 -4.357 1.00 0.00 H new ATOM 0 HA LEU A 23 10.633 4.114 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.131 4.628 -6.949 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.735 4.029 -6.575 1.00 0.00 H new ATOM 0 HG LEU A 23 9.185 2.680 -5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.556 1.058 -7.465 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.236 2.695 -8.087 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.897 2.056 -8.077 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.647 0.745 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.059 1.722 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.116 2.155 -4.274 1.00 0.00 H new HETATM 196 N NH2 A 224 12.296 5.835 -3.379 1.00 0.00 N TER 199 NH2 A 224