USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 hydrogens (0 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 Set 1.1: A 17 TYR OH : rot -122:sc= 0.926 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -14.5! C(o=-19!,f=-14!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0254 F(o=-1.3,f=-0.025) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N TYR A 17 -10.636 -0.747 2.430 1.00 0.00 N ATOM 16 CA TYR A 17 -10.682 -0.569 0.939 1.00 0.00 C ATOM 17 C TYR A 17 -9.327 -0.982 0.322 1.00 0.00 C ATOM 18 O TYR A 17 -8.343 -1.222 1.025 1.00 0.00 O ATOM 19 CB TYR A 17 -10.986 0.954 0.794 1.00 0.00 C ATOM 20 CG TYR A 17 -10.713 1.515 -0.591 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.243 0.916 -1.736 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.936 2.675 -0.713 1.00 0.00 C ATOM 23 CE1 TYR A 17 -10.990 1.471 -2.993 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.695 3.236 -1.964 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.222 2.633 -3.107 1.00 0.00 C ATOM 26 OH TYR A 17 -10.011 3.200 -4.349 1.00 0.00 O ATOM 0 HA TYR A 17 -11.420 -1.181 0.421 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.032 1.130 1.045 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.387 1.503 1.521 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.847 0.025 -1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.521 3.137 0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.389 1.001 -3.879 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.102 4.135 -2.050 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.048 3.258 -4.523 1.00 0.00 H new ATOM 36 N HIS A 18 -9.238 -1.074 -0.982 1.00 0.00 N ATOM 37 CA HIS A 18 -7.929 -1.431 -1.580 1.00 0.00 C ATOM 38 C HIS A 18 -6.879 -0.519 -0.973 1.00 0.00 C ATOM 39 O HIS A 18 -5.749 -0.885 -0.866 1.00 0.00 O ATOM 40 CB HIS A 18 -8.075 -1.237 -3.093 1.00 0.00 C ATOM 41 CG HIS A 18 -7.568 0.122 -3.500 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.421 0.799 -3.172 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.307 0.988 -4.303 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.465 2.043 -3.754 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.601 2.133 -4.415 1.00 0.00 N flip ATOM 0 H HIS A 18 -10.001 -0.920 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.625 -2.459 -1.385 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.520 -2.012 -3.621 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.121 -1.343 -3.380 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.662 0.439 -2.593 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.267 0.781 -4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.706 2.808 -3.683 1.00 0.00 H new ATOM 53 N LEU A 19 -7.283 0.653 -0.532 1.00 0.00 N ATOM 54 CA LEU A 19 -6.347 1.592 0.144 1.00 0.00 C ATOM 55 C LEU A 19 -5.483 0.788 1.103 1.00 0.00 C ATOM 56 O LEU A 19 -4.287 0.949 1.193 1.00 0.00 O ATOM 57 CB LEU A 19 -7.281 2.475 0.951 1.00 0.00 C ATOM 58 CG LEU A 19 -6.950 3.950 0.762 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.726 4.244 -0.722 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.130 4.776 1.267 1.00 0.00 C ATOM 0 H LEU A 19 -8.239 0.997 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.699 2.146 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.312 2.290 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.207 2.216 2.007 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.045 4.202 1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.490 5.300 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.898 3.639 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.630 4.003 -1.281 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.912 5.837 1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.024 4.519 0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.297 4.564 2.323 1.00 0.00 H new ATOM 72 N GLU A 20 -6.131 -0.110 1.793 1.00 0.00 N ATOM 73 CA GLU A 20 -5.448 -1.014 2.744 1.00 0.00 C ATOM 74 C GLU A 20 -4.419 -1.836 1.976 1.00 0.00 C ATOM 75 O GLU A 20 -3.271 -1.951 2.372 1.00 0.00 O ATOM 76 CB GLU A 20 -6.613 -1.853 3.309 1.00 0.00 C ATOM 77 CG GLU A 20 -6.636 -3.294 2.770 1.00 0.00 C ATOM 78 CD GLU A 20 -5.528 -4.130 3.424 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.409 -4.085 4.638 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.819 -4.807 2.697 1.00 0.00 O ATOM 0 H GLU A 20 -7.139 -0.254 1.730 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.891 -0.529 3.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.540 -1.879 4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.556 -1.365 3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.607 -3.747 2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.503 -3.286 1.688 1.00 0.00 H new ATOM 87 N ASN A 21 -4.812 -2.356 0.846 1.00 0.00 N ATOM 88 CA ASN A 21 -3.840 -3.121 0.001 1.00 0.00 C ATOM 89 C ASN A 21 -2.849 -2.126 -0.631 1.00 0.00 C ATOM 90 O ASN A 21 -1.687 -2.422 -0.822 1.00 0.00 O ATOM 91 CB ASN A 21 -4.684 -3.814 -1.074 1.00 0.00 C ATOM 92 CG ASN A 21 -5.454 -4.981 -0.448 1.00 0.00 C ATOM 93 OD1 ASN A 21 -6.741 -4.869 -0.251 1.00 0.00 O flip ATOM 94 ND2 ASN A 21 -4.880 -6.005 -0.136 1.00 0.00 N flip ATOM 0 H ASN A 21 -5.757 -2.287 0.469 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.264 -3.851 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.380 -3.103 -1.519 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.042 -4.177 -1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.875 -6.094 -0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.403 -6.776 0.279 1.00 0.00 H new ATOM 101 N GLU A 22 -3.320 -0.935 -0.923 1.00 0.00 N ATOM 102 CA GLU A 22 -2.468 0.142 -1.512 1.00 0.00 C ATOM 103 C GLU A 22 -1.373 0.510 -0.522 1.00 0.00 C ATOM 104 O GLU A 22 -0.216 0.594 -0.867 1.00 0.00 O ATOM 105 CB GLU A 22 -3.422 1.338 -1.680 1.00 0.00 C ATOM 106 CG GLU A 22 -3.366 1.935 -3.090 1.00 0.00 C ATOM 107 CD GLU A 22 -2.090 1.526 -3.839 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.017 1.918 -3.414 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.214 0.835 -4.836 1.00 0.00 O ATOM 0 H GLU A 22 -4.291 -0.660 -0.771 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.997 -0.157 -2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.442 1.019 -1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.167 2.108 -0.952 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.239 1.609 -3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.416 3.022 -3.025 1.00 0.00 H new ATOM 116 N VAL A 23 -1.746 0.729 0.711 1.00 0.00 N ATOM 117 CA VAL A 23 -0.736 1.083 1.755 1.00 0.00 C ATOM 118 C VAL A 23 0.397 0.053 1.718 1.00 0.00 C ATOM 119 O VAL A 23 1.560 0.401 1.761 1.00 0.00 O ATOM 120 CB VAL A 23 -1.488 1.039 3.089 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.497 1.190 4.245 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.505 2.185 3.141 1.00 0.00 C ATOM 0 H VAL A 23 -2.709 0.678 1.042 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.289 2.065 1.600 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.006 0.084 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.035 1.158 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.227 0.376 4.212 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.024 2.143 4.156 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.040 2.154 4.090 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.984 3.138 3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.215 2.079 2.321 1.00 0.00 H new ATOM 132 N ALA A 24 0.058 -1.210 1.592 1.00 0.00 N ATOM 133 CA ALA A 24 1.115 -2.265 1.499 1.00 0.00 C ATOM 134 C ALA A 24 1.869 -2.096 0.172 1.00 0.00 C ATOM 135 O ALA A 24 3.073 -2.248 0.105 1.00 0.00 O ATOM 136 CB ALA A 24 0.366 -3.599 1.531 1.00 0.00 C ATOM 0 H ALA A 24 -0.902 -1.553 1.550 1.00 0.00 H new ATOM 0 HA ALA A 24 1.844 -2.206 2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.081 -4.419 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.195 -3.679 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.322 -3.650 0.687 1.00 0.00 H new ATOM 142 N ARG A 25 1.154 -1.754 -0.876 1.00 0.00 N ATOM 143 CA ARG A 25 1.792 -1.532 -2.215 1.00 0.00 C ATOM 144 C ARG A 25 2.744 -0.333 -2.142 1.00 0.00 C ATOM 145 O ARG A 25 3.844 -0.361 -2.660 1.00 0.00 O ATOM 146 CB ARG A 25 0.624 -1.212 -3.159 1.00 0.00 C ATOM 147 CG ARG A 25 -0.202 -2.474 -3.410 1.00 0.00 C ATOM 148 CD ARG A 25 -1.545 -2.098 -4.040 1.00 0.00 C ATOM 149 NE ARG A 25 -1.983 -3.318 -4.774 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.796 -4.170 -4.205 1.00 0.00 C ATOM 151 NH1 ARG A 25 -2.333 -5.048 -3.355 1.00 0.00 N ATOM 152 NH2 ARG A 25 -4.071 -4.143 -4.489 1.00 0.00 N ATOM 0 H ARG A 25 0.143 -1.618 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 25 2.370 -2.394 -2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.005 -0.436 -2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.004 -0.822 -4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.342 -3.151 -4.069 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.366 -3.005 -2.472 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.272 -1.813 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.440 -1.248 -4.714 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.648 -3.489 -5.722 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.337 -5.069 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.967 -5.712 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.431 -3.458 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.706 -4.807 -4.046 1.00 0.00 H new ATOM 166 N LEU A 26 2.310 0.716 -1.495 1.00 0.00 N ATOM 167 CA LEU A 26 3.146 1.946 -1.357 1.00 0.00 C ATOM 168 C LEU A 26 4.328 1.689 -0.411 1.00 0.00 C ATOM 169 O LEU A 26 5.398 2.234 -0.592 1.00 0.00 O ATOM 170 CB LEU A 26 2.184 2.993 -0.770 1.00 0.00 C ATOM 171 CG LEU A 26 1.586 3.891 -1.873 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.835 3.306 -3.270 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.078 4.011 -1.647 1.00 0.00 C ATOM 0 H LEU A 26 1.395 0.774 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 26 3.580 2.270 -2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.380 2.490 -0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.714 3.610 -0.045 1.00 0.00 H new ATOM 0 HG LEU A 26 2.067 4.868 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.401 3.964 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.908 3.217 -3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.374 2.321 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.357 4.644 -2.421 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.376 3.021 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.109 4.454 -0.669 1.00 0.00 H new ATOM 185 N LYS A 27 4.148 0.857 0.588 1.00 0.00 N ATOM 186 CA LYS A 27 5.271 0.561 1.534 1.00 0.00 C ATOM 187 C LYS A 27 6.257 -0.445 0.915 1.00 0.00 C ATOM 188 O LYS A 27 7.358 -0.618 1.403 1.00 0.00 O ATOM 189 CB LYS A 27 4.607 -0.038 2.778 1.00 0.00 C ATOM 190 CG LYS A 27 5.149 0.648 4.035 1.00 0.00 C ATOM 191 CD LYS A 27 6.231 -0.226 4.674 1.00 0.00 C ATOM 192 CE LYS A 27 6.605 0.343 6.046 1.00 0.00 C ATOM 193 NZ LYS A 27 7.714 -0.523 6.540 1.00 0.00 N ATOM 0 H LYS A 27 3.274 0.371 0.789 1.00 0.00 H new ATOM 0 HA LYS A 27 5.845 1.457 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.526 0.088 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.801 -1.110 2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.561 1.624 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.340 0.819 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.871 -1.250 4.779 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.111 -0.262 4.031 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.922 1.383 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.754 0.320 6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.022 -0.192 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.381 -1.506 6.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.513 -0.476 5.876 1.00 0.00 H new ATOM 207 N LYS A 28 5.874 -1.106 -0.155 1.00 0.00 N ATOM 208 CA LYS A 28 6.793 -2.094 -0.802 1.00 0.00 C ATOM 209 C LYS A 28 7.656 -1.396 -1.856 1.00 0.00 C ATOM 210 O LYS A 28 8.849 -1.621 -1.941 1.00 0.00 O ATOM 211 CB LYS A 28 5.877 -3.134 -1.456 1.00 0.00 C ATOM 212 CG LYS A 28 5.443 -4.168 -0.411 1.00 0.00 C ATOM 213 CD LYS A 28 6.569 -5.184 -0.193 1.00 0.00 C ATOM 214 CE LYS A 28 6.330 -6.416 -1.072 1.00 0.00 C ATOM 215 NZ LYS A 28 7.646 -7.116 -1.130 1.00 0.00 N ATOM 0 H LYS A 28 4.965 -1.002 -0.606 1.00 0.00 H new ATOM 0 HA LYS A 28 7.473 -2.553 -0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.002 -2.645 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.398 -3.628 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.201 -3.671 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.539 -4.678 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.531 -4.733 -0.436 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.610 -5.476 0.856 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.560 -7.060 -0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.992 -6.130 -2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.559 -7.971 -1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.358 -6.482 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.940 -7.384 -0.169 1.00 0.00 H new