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 165:sc= -2.07! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -14.7! C(o=-17!,f=-12!) USER MOD Single : A 21 ASN : amide:sc= -0.387 X(o=-0.39,f=-0.033) 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 -10.521 -0.740 2.700 1.00 0.00 N ATOM 16 CA TYR A 17 -10.642 -0.620 1.207 1.00 0.00 C ATOM 17 C TYR A 17 -9.315 -1.048 0.542 1.00 0.00 C ATOM 18 O TYR A 17 -8.296 -1.247 1.206 1.00 0.00 O ATOM 19 CB TYR A 17 -10.966 0.895 1.015 1.00 0.00 C ATOM 20 CG TYR A 17 -10.750 1.403 -0.400 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.317 0.758 -1.503 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.991 2.565 -0.594 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.127 1.276 -2.785 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.791 3.074 -1.873 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.363 2.432 -2.973 1.00 0.00 C ATOM 26 OH TYR A 17 -10.206 2.955 -4.240 1.00 0.00 O ATOM 0 HA TYR A 17 -11.401 -1.256 0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.004 1.072 1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.346 1.477 1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.901 -0.140 -1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.558 3.070 0.257 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.572 0.782 -3.636 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.195 3.963 -2.015 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.860 3.870 -4.176 1.00 0.00 H new ATOM 36 N HIS A 18 -9.288 -1.195 -0.759 1.00 0.00 N ATOM 37 CA HIS A 18 -8.004 -1.565 -1.403 1.00 0.00 C ATOM 38 C HIS A 18 -6.938 -0.614 -0.887 1.00 0.00 C ATOM 39 O HIS A 18 -5.799 -0.959 -0.831 1.00 0.00 O ATOM 40 CB HIS A 18 -8.220 -1.443 -2.915 1.00 0.00 C ATOM 41 CG HIS A 18 -7.743 -0.101 -3.408 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.526 0.720 -4.214 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.587 0.598 -3.169 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.837 1.862 -4.416 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.671 1.812 -3.808 1.00 0.00 N ATOM 0 H HIS A 18 -10.084 -1.077 -1.386 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.680 -2.581 -1.177 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.683 -2.239 -3.431 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.277 -1.569 -3.149 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.451 0.499 -4.584 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.752 0.253 -2.578 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.193 2.701 -4.996 1.00 0.00 H new ATOM 53 N LEU A 19 -7.334 0.567 -0.464 1.00 0.00 N ATOM 54 CA LEU A 19 -6.373 1.539 0.128 1.00 0.00 C ATOM 55 C LEU A 19 -5.455 0.775 1.067 1.00 0.00 C ATOM 56 O LEU A 19 -4.256 0.933 1.074 1.00 0.00 O ATOM 57 CB LEU A 19 -7.270 2.446 0.950 1.00 0.00 C ATOM 58 CG LEU A 19 -6.969 3.915 0.674 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.793 4.137 -0.828 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.147 4.749 1.173 1.00 0.00 C ATOM 0 H LEU A 19 -8.298 0.897 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.767 2.074 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.314 2.236 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.130 2.236 2.010 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.051 4.207 1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.578 5.189 -1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.966 3.527 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.709 3.854 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.951 5.805 0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.054 4.449 0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.278 4.590 2.243 1.00 0.00 H new ATOM 72 N GLU A 20 -6.060 -0.090 1.832 1.00 0.00 N ATOM 73 CA GLU A 20 -5.319 -0.955 2.777 1.00 0.00 C ATOM 74 C GLU A 20 -4.321 -1.790 1.980 1.00 0.00 C ATOM 75 O GLU A 20 -3.154 -1.882 2.319 1.00 0.00 O ATOM 76 CB GLU A 20 -6.443 -1.787 3.426 1.00 0.00 C ATOM 77 CG GLU A 20 -6.434 -3.259 2.983 1.00 0.00 C ATOM 78 CD GLU A 20 -5.301 -4.020 3.685 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.244 -3.971 4.904 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.515 -4.645 2.992 1.00 0.00 O ATOM 0 H GLU A 20 -7.070 -0.233 1.837 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.729 -0.440 3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.343 -1.739 4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.407 -1.344 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.392 -3.722 3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.307 -3.320 1.902 1.00 0.00 H new ATOM 87 N ASN A 21 -4.767 -2.346 0.886 1.00 0.00 N ATOM 88 CA ASN A 21 -3.833 -3.125 0.014 1.00 0.00 C ATOM 89 C ASN A 21 -2.875 -2.137 -0.681 1.00 0.00 C ATOM 90 O ASN A 21 -1.711 -2.419 -0.884 1.00 0.00 O ATOM 91 CB ASN A 21 -4.731 -3.840 -1.003 1.00 0.00 C ATOM 92 CG ASN A 21 -3.869 -4.549 -2.049 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.225 -5.537 -1.756 1.00 0.00 O ATOM 94 ND2 ASN A 21 -3.831 -4.082 -3.266 1.00 0.00 N ATOM 0 H ASN A 21 -5.731 -2.297 0.557 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.225 -3.844 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.369 -4.563 -0.494 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.390 -3.120 -1.489 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.260 -4.546 -3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.372 -3.253 -3.511 1.00 0.00 H new ATOM 101 N GLU A 22 -3.377 -0.968 -1.013 1.00 0.00 N ATOM 102 CA GLU A 22 -2.555 0.096 -1.664 1.00 0.00 C ATOM 103 C GLU A 22 -1.417 0.483 -0.744 1.00 0.00 C ATOM 104 O GLU A 22 -0.276 0.556 -1.142 1.00 0.00 O ATOM 105 CB GLU A 22 -3.498 1.303 -1.796 1.00 0.00 C ATOM 106 CG GLU A 22 -3.619 1.752 -3.242 1.00 0.00 C ATOM 107 CD GLU A 22 -2.250 2.125 -3.827 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.488 1.226 -4.144 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.997 3.310 -3.966 1.00 0.00 O ATOM 0 H GLU A 22 -4.349 -0.705 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.144 -0.232 -2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.483 1.041 -1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.126 2.127 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.066 0.955 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.289 2.609 -3.304 1.00 0.00 H new ATOM 116 N VAL A 23 -1.738 0.743 0.493 1.00 0.00 N ATOM 117 CA VAL A 23 -0.690 1.136 1.472 1.00 0.00 C ATOM 118 C VAL A 23 0.439 0.102 1.442 1.00 0.00 C ATOM 119 O VAL A 23 1.603 0.446 1.454 1.00 0.00 O ATOM 120 CB VAL A 23 -1.391 1.171 2.834 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.366 1.466 3.928 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.460 2.271 2.828 1.00 0.00 C ATOM 0 H VAL A 23 -2.686 0.700 0.868 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.241 2.104 1.249 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.860 0.206 3.026 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.865 1.491 4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.396 0.687 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.103 2.431 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.960 2.298 3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.989 3.235 2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.192 2.063 2.047 1.00 0.00 H new ATOM 132 N ALA A 24 0.096 -1.164 1.358 1.00 0.00 N ATOM 133 CA ALA A 24 1.147 -2.224 1.270 1.00 0.00 C ATOM 134 C ALA A 24 1.855 -2.105 -0.088 1.00 0.00 C ATOM 135 O ALA A 24 3.056 -2.256 -0.192 1.00 0.00 O ATOM 136 CB ALA A 24 0.397 -3.553 1.379 1.00 0.00 C ATOM 0 H ALA A 24 -0.865 -1.506 1.347 1.00 0.00 H new ATOM 0 HA ALA A 24 1.904 -2.139 2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.108 -4.378 1.322 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.132 -3.595 2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.320 -3.634 0.562 1.00 0.00 H new ATOM 142 N ARG A 25 1.102 -1.802 -1.120 1.00 0.00 N ATOM 143 CA ARG A 25 1.688 -1.626 -2.489 1.00 0.00 C ATOM 144 C ARG A 25 2.643 -0.429 -2.497 1.00 0.00 C ATOM 145 O ARG A 25 3.701 -0.458 -3.095 1.00 0.00 O ATOM 146 CB ARG A 25 0.487 -1.304 -3.393 1.00 0.00 C ATOM 147 CG ARG A 25 -0.332 -2.566 -3.659 1.00 0.00 C ATOM 148 CD ARG A 25 -1.475 -2.236 -4.625 1.00 0.00 C ATOM 149 NE ARG A 25 -1.481 -3.350 -5.615 1.00 0.00 N ATOM 150 CZ ARG A 25 -1.431 -3.088 -6.894 1.00 0.00 C ATOM 151 NH1 ARG A 25 -0.274 -2.906 -7.478 1.00 0.00 N ATOM 152 NH2 ARG A 25 -2.536 -3.009 -7.588 1.00 0.00 N ATOM 0 H ARG A 25 0.092 -1.667 -1.071 1.00 0.00 H new ATOM 0 HA ARG A 25 2.241 -2.508 -2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.140 -0.549 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.836 -0.884 -4.336 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.304 -3.343 -4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.733 -2.957 -2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.428 -2.170 -4.100 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.313 -1.275 -5.114 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.524 -4.317 -5.294 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.587 -2.969 -6.935 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.233 -2.701 -8.476 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.437 -3.152 -7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.498 -2.804 -8.587 1.00 0.00 H new ATOM 166 N LEU A 26 2.237 0.627 -1.848 1.00 0.00 N ATOM 167 CA LEU A 26 3.051 1.876 -1.798 1.00 0.00 C ATOM 168 C LEU A 26 4.237 1.729 -0.834 1.00 0.00 C ATOM 169 O LEU A 26 5.319 2.215 -1.103 1.00 0.00 O ATOM 170 CB LEU A 26 2.061 2.940 -1.307 1.00 0.00 C ATOM 171 CG LEU A 26 0.904 3.060 -2.304 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.324 3.620 -1.589 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.304 3.993 -3.449 1.00 0.00 C ATOM 0 H LEU A 26 1.355 0.678 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 26 3.492 2.128 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.680 2.670 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.565 3.900 -1.202 1.00 0.00 H new ATOM 0 HG LEU A 26 0.671 2.076 -2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.149 3.706 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.610 2.950 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.091 4.604 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.479 4.076 -4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.540 4.979 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.179 3.589 -3.958 1.00 0.00 H new ATOM 185 N LYS A 27 4.053 1.058 0.278 1.00 0.00 N ATOM 186 CA LYS A 27 5.186 0.882 1.243 1.00 0.00 C ATOM 187 C LYS A 27 6.151 -0.220 0.761 1.00 0.00 C ATOM 188 O LYS A 27 7.198 -0.427 1.342 1.00 0.00 O ATOM 189 CB LYS A 27 4.535 0.500 2.582 1.00 0.00 C ATOM 190 CG LYS A 27 4.055 -0.956 2.547 1.00 0.00 C ATOM 191 CD LYS A 27 4.959 -1.823 3.429 1.00 0.00 C ATOM 192 CE LYS A 27 5.491 -3.009 2.617 1.00 0.00 C ATOM 193 NZ LYS A 27 4.373 -3.996 2.580 1.00 0.00 N ATOM 0 H LYS A 27 3.172 0.626 0.559 1.00 0.00 H new ATOM 0 HA LYS A 27 5.781 1.791 1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.251 0.634 3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.694 1.162 2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.024 -1.017 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.067 -1.328 1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.790 -1.229 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.402 -2.183 4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.776 -2.700 1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.378 -3.438 3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.668 -4.834 2.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.127 -4.279 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.544 -3.564 2.125 1.00 0.00 H new ATOM 207 N LYS A 28 5.812 -0.917 -0.301 1.00 0.00 N ATOM 208 CA LYS A 28 6.711 -1.991 -0.825 1.00 0.00 C ATOM 209 C LYS A 28 7.669 -1.401 -1.860 1.00 0.00 C ATOM 210 O LYS A 28 8.847 -1.702 -1.870 1.00 0.00 O ATOM 211 CB LYS A 28 5.784 -3.023 -1.476 1.00 0.00 C ATOM 212 CG LYS A 28 5.761 -4.301 -0.632 1.00 0.00 C ATOM 213 CD LYS A 28 6.489 -5.425 -1.378 1.00 0.00 C ATOM 214 CE LYS A 28 7.724 -5.859 -0.582 1.00 0.00 C ATOM 215 NZ LYS A 28 8.830 -4.977 -1.057 1.00 0.00 N ATOM 0 H LYS A 28 4.948 -0.785 -0.827 1.00 0.00 H new ATOM 0 HA LYS A 28 7.317 -2.441 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.777 -2.616 -1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.127 -3.249 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.239 -4.121 0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.732 -4.595 -0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.819 -6.273 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.785 -5.084 -2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.562 -5.743 0.490 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.956 -6.909 -0.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.707 -5.219 -0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.968 -5.113 -2.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.586 -3.983 -0.870 1.00 0.00 H new