USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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 -123:sc= 0.907 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -13.2! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= -0.0519 X(o=-0.052,f=0) 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 -10.592 -0.787 2.479 1.00 0.00 N ATOM 16 CA TYR A 17 -10.657 -0.637 0.985 1.00 0.00 C ATOM 17 C TYR A 17 -9.301 -1.041 0.365 1.00 0.00 C ATOM 18 O TYR A 17 -8.309 -1.248 1.065 1.00 0.00 O ATOM 19 CB TYR A 17 -10.987 0.877 0.809 1.00 0.00 C ATOM 20 CG TYR A 17 -10.724 1.410 -0.590 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.254 0.782 -1.721 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.958 2.574 -0.741 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.009 1.312 -2.990 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.725 3.110 -2.003 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.251 2.478 -3.132 1.00 0.00 C ATOM 26 OH TYR A 17 -10.052 3.020 -4.384 1.00 0.00 O ATOM 0 HA TYR A 17 -11.393 -1.269 0.487 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.036 1.041 1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.397 1.452 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.852 -0.111 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.545 3.059 0.131 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.407 0.819 -3.865 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.140 4.011 -2.110 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.091 3.098 -4.558 1.00 0.00 H new ATOM 36 N HIS A 18 -9.219 -1.157 -0.938 1.00 0.00 N ATOM 37 CA HIS A 18 -7.906 -1.502 -1.537 1.00 0.00 C ATOM 38 C HIS A 18 -6.872 -0.555 -0.956 1.00 0.00 C ATOM 39 O HIS A 18 -5.734 -0.893 -0.861 1.00 0.00 O ATOM 40 CB HIS A 18 -8.061 -1.349 -3.052 1.00 0.00 C ATOM 41 CG HIS A 18 -7.576 0.007 -3.497 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.437 0.711 -3.193 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.331 0.841 -4.317 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.504 1.938 -3.809 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.644 1.992 -4.465 1.00 0.00 N flip ATOM 0 H HIS A 18 -9.989 -1.030 -1.595 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.582 -2.520 -1.321 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.496 -2.129 -3.562 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.107 -1.478 -3.332 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.670 0.379 -2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.291 0.609 -4.754 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.757 2.717 -3.763 1.00 0.00 H new ATOM 53 N LEU A 19 -7.295 0.614 -0.525 1.00 0.00 N ATOM 54 CA LEU A 19 -6.368 1.582 0.124 1.00 0.00 C ATOM 55 C LEU A 19 -5.480 0.805 1.083 1.00 0.00 C ATOM 56 O LEU A 19 -4.283 0.979 1.145 1.00 0.00 O ATOM 57 CB LEU A 19 -7.307 2.462 0.929 1.00 0.00 C ATOM 58 CG LEU A 19 -7.012 3.941 0.700 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.772 4.199 -0.788 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.221 4.750 1.164 1.00 0.00 C ATOM 0 H LEU A 19 -8.260 0.936 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.739 2.139 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.339 2.247 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.208 2.229 1.989 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.122 4.232 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.562 5.257 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.923 3.606 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.660 3.918 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.030 5.812 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.100 4.452 0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.398 4.565 2.223 1.00 0.00 H new ATOM 72 N GLU A 20 -6.105 -0.085 1.801 1.00 0.00 N ATOM 73 CA GLU A 20 -5.394 -0.966 2.756 1.00 0.00 C ATOM 74 C GLU A 20 -4.363 -1.780 1.981 1.00 0.00 C ATOM 75 O GLU A 20 -3.209 -1.873 2.363 1.00 0.00 O ATOM 76 CB GLU A 20 -6.537 -1.815 3.347 1.00 0.00 C ATOM 77 CG GLU A 20 -6.503 -3.278 2.876 1.00 0.00 C ATOM 78 CD GLU A 20 -5.393 -4.049 3.603 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.378 -4.021 4.824 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.581 -4.657 2.927 1.00 0.00 O ATOM 0 H GLU A 20 -7.112 -0.239 1.760 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.835 -0.464 3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.477 -1.788 4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.493 -1.372 3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.467 -3.750 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.336 -3.316 1.800 1.00 0.00 H new ATOM 87 N ASN A 21 -4.765 -2.316 0.861 1.00 0.00 N ATOM 88 CA ASN A 21 -3.796 -3.075 0.008 1.00 0.00 C ATOM 89 C ASN A 21 -2.822 -2.071 -0.640 1.00 0.00 C ATOM 90 O ASN A 21 -1.657 -2.352 -0.834 1.00 0.00 O ATOM 91 CB ASN A 21 -4.657 -3.777 -1.047 1.00 0.00 C ATOM 92 CG ASN A 21 -3.757 -4.493 -2.056 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.155 -5.501 -1.744 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.641 -4.011 -3.262 1.00 0.00 N ATOM 0 H ASN A 21 -5.717 -2.264 0.498 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.200 -3.798 0.565 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.324 -4.494 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.286 -3.049 -1.559 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.045 -4.480 -3.944 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.147 -3.165 -3.524 1.00 0.00 H new ATOM 101 N GLU A 22 -3.313 -0.890 -0.944 1.00 0.00 N ATOM 102 CA GLU A 22 -2.480 0.192 -1.551 1.00 0.00 C ATOM 103 C GLU A 22 -1.368 0.569 -0.592 1.00 0.00 C ATOM 104 O GLU A 22 -0.219 0.670 -0.960 1.00 0.00 O ATOM 105 CB GLU A 22 -3.432 1.391 -1.687 1.00 0.00 C ATOM 106 CG GLU A 22 -3.483 1.894 -3.119 1.00 0.00 C ATOM 107 CD GLU A 22 -2.085 2.270 -3.628 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.331 1.374 -3.973 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.800 3.453 -3.681 1.00 0.00 O ATOM 0 H GLU A 22 -4.287 -0.628 -0.790 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.037 -0.112 -2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.432 1.102 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.104 2.195 -1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.912 1.125 -3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.140 2.762 -3.179 1.00 0.00 H new ATOM 116 N VAL A 23 -1.724 0.787 0.643 1.00 0.00 N ATOM 117 CA VAL A 23 -0.704 1.163 1.659 1.00 0.00 C ATOM 118 C VAL A 23 0.419 0.120 1.647 1.00 0.00 C ATOM 119 O VAL A 23 1.586 0.455 1.701 1.00 0.00 O ATOM 120 CB VAL A 23 -1.444 1.182 3.002 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.451 1.467 4.129 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.514 2.281 2.979 1.00 0.00 C ATOM 0 H VAL A 23 -2.680 0.721 0.993 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.246 2.133 1.464 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.916 0.214 3.169 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.978 1.480 5.083 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.312 0.689 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.021 2.435 3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.041 2.296 3.933 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.039 3.248 2.812 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.223 2.081 2.176 1.00 0.00 H new ATOM 132 N ALA A 24 0.068 -1.140 1.529 1.00 0.00 N ATOM 133 CA ALA A 24 1.112 -2.208 1.457 1.00 0.00 C ATOM 134 C ALA A 24 1.858 -2.071 0.122 1.00 0.00 C ATOM 135 O ALA A 24 3.064 -2.215 0.056 1.00 0.00 O ATOM 136 CB ALA A 24 0.347 -3.533 1.519 1.00 0.00 C ATOM 0 H ALA A 24 -0.895 -1.472 1.480 1.00 0.00 H new ATOM 0 HA ALA A 24 1.845 -2.144 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.052 -4.363 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.213 -3.586 2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.343 -3.594 0.678 1.00 0.00 H new ATOM 142 N ARG A 25 1.137 -1.757 -0.931 1.00 0.00 N ATOM 143 CA ARG A 25 1.769 -1.560 -2.276 1.00 0.00 C ATOM 144 C ARG A 25 2.763 -0.397 -2.201 1.00 0.00 C ATOM 145 O ARG A 25 3.881 -0.478 -2.673 1.00 0.00 O ATOM 146 CB ARG A 25 0.610 -1.177 -3.207 1.00 0.00 C ATOM 147 CG ARG A 25 -0.216 -2.413 -3.565 1.00 0.00 C ATOM 148 CD ARG A 25 -1.357 -2.007 -4.502 1.00 0.00 C ATOM 149 NE ARG A 25 -1.496 -3.141 -5.462 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.048 -2.944 -6.629 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.348 -3.024 -6.758 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.303 -2.667 -7.667 1.00 0.00 N ATOM 0 H ARG A 25 0.125 -1.628 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 25 2.302 -2.447 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.025 -0.435 -2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.001 -0.717 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.416 -3.160 -4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.618 -2.870 -2.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.282 -1.844 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.128 -1.077 -5.022 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.160 -4.070 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.929 -3.240 -5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.781 -2.870 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.290 -2.605 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.735 -2.513 -8.578 1.00 0.00 H new ATOM 166 N LEU A 26 2.333 0.681 -1.603 1.00 0.00 N ATOM 167 CA LEU A 26 3.189 1.895 -1.460 1.00 0.00 C ATOM 168 C LEU A 26 4.378 1.608 -0.533 1.00 0.00 C ATOM 169 O LEU A 26 5.488 2.027 -0.794 1.00 0.00 O ATOM 170 CB LEU A 26 2.244 2.938 -0.841 1.00 0.00 C ATOM 171 CG LEU A 26 1.510 3.744 -1.929 1.00 0.00 C ATOM 172 CD1 LEU A 26 1.509 2.999 -3.272 1.00 0.00 C ATOM 173 CD2 LEU A 26 0.064 3.960 -1.483 1.00 0.00 C ATOM 0 H LEU A 26 1.402 0.773 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 26 3.618 2.229 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.516 2.438 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.814 3.616 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 26 2.025 4.695 -2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.983 3.595 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.536 2.834 -3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.007 2.039 -3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.470 4.530 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.422 2.994 -1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.052 4.510 -0.542 1.00 0.00 H new ATOM 185 N LYS A 27 4.155 0.888 0.541 1.00 0.00 N ATOM 186 CA LYS A 27 5.274 0.562 1.481 1.00 0.00 C ATOM 187 C LYS A 27 6.209 -0.497 0.868 1.00 0.00 C ATOM 188 O LYS A 27 7.310 -0.706 1.342 1.00 0.00 O ATOM 189 CB LYS A 27 4.592 0.012 2.737 1.00 0.00 C ATOM 190 CG LYS A 27 5.504 0.217 3.950 1.00 0.00 C ATOM 191 CD LYS A 27 4.721 -0.071 5.234 1.00 0.00 C ATOM 192 CE LYS A 27 3.921 1.172 5.639 1.00 0.00 C ATOM 193 NZ LYS A 27 2.587 0.659 6.064 1.00 0.00 N ATOM 0 H LYS A 27 3.245 0.512 0.807 1.00 0.00 H new ATOM 0 HA LYS A 27 5.890 1.435 1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.639 0.517 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.373 -1.048 2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.369 -0.443 3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.883 1.239 3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.048 -0.915 5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.406 -0.352 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.413 1.709 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.828 1.869 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.985 1.456 6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.139 0.159 5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.705 0.004 6.863 1.00 0.00 H new ATOM 207 N LYS A 28 5.782 -1.160 -0.183 1.00 0.00 N ATOM 208 CA LYS A 28 6.642 -2.197 -0.828 1.00 0.00 C ATOM 209 C LYS A 28 7.527 -1.547 -1.894 1.00 0.00 C ATOM 210 O LYS A 28 8.716 -1.797 -1.960 1.00 0.00 O ATOM 211 CB LYS A 28 5.663 -3.189 -1.464 1.00 0.00 C ATOM 212 CG LYS A 28 6.434 -4.383 -2.036 1.00 0.00 C ATOM 213 CD LYS A 28 5.493 -5.243 -2.885 1.00 0.00 C ATOM 214 CE LYS A 28 5.326 -4.606 -4.269 1.00 0.00 C ATOM 215 NZ LYS A 28 4.332 -5.464 -4.975 1.00 0.00 N ATOM 0 H LYS A 28 4.871 -1.024 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 28 7.307 -2.689 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.943 -3.531 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.095 -2.698 -2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.269 -4.033 -2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.856 -4.978 -1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.895 -6.252 -2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.524 -5.332 -2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.973 -3.578 -4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.274 -4.577 -4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.167 -5.089 -5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.698 -6.435 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.437 -5.467 -4.445 1.00 0.00 H new