USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 4 ASN : amide:sc= -0.477 K(o=-0.51,f=-4.6!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.032 USER MOD Single : A 1 LYS N :NH3+ 149:sc= 0.308 (180deg=0.0641) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0.0652 (180deg=0.045) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.327 2.648 -1.618 1.00 0.00 N ATOM 2 CA LYS A 1 -8.030 2.064 -2.021 1.00 0.00 C ATOM 3 C LYS A 1 -6.949 3.120 -1.855 1.00 0.00 C ATOM 4 O LYS A 1 -7.126 4.240 -2.325 1.00 0.00 O ATOM 5 CB LYS A 1 -8.017 1.543 -3.477 1.00 0.00 C ATOM 6 CG LYS A 1 -8.791 0.233 -3.705 1.00 0.00 C ATOM 7 CD LYS A 1 -8.138 -0.977 -3.003 1.00 0.00 C ATOM 8 CE LYS A 1 -7.671 -2.072 -3.974 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.796 -2.912 -4.452 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.091 2.211 -2.172 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.488 2.471 -0.606 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.315 3.673 -1.792 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.849 1.201 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.435 2.312 -4.126 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.982 1.394 -3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.812 0.351 -3.341 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.855 0.036 -4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.284 -0.631 -2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.851 -1.407 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.175 -1.611 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.933 -2.703 -3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.435 -3.637 -5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.254 -3.374 -3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.489 -2.315 -4.947 1.00 0.00 H new ATOM 25 N THR A 2 -5.841 2.751 -1.221 1.00 0.00 N ATOM 26 CA THR A 2 -4.701 3.616 -0.911 1.00 0.00 C ATOM 27 C THR A 2 -3.420 2.891 -1.319 1.00 0.00 C ATOM 28 O THR A 2 -3.186 1.767 -0.885 1.00 0.00 O ATOM 29 CB THR A 2 -4.698 3.952 0.591 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.939 4.511 0.957 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.629 4.980 0.958 1.00 0.00 C ATOM 0 H THR A 2 -5.704 1.795 -0.892 1.00 0.00 H new ATOM 0 HA THR A 2 -4.770 4.554 -1.462 1.00 0.00 H new ATOM 0 HB THR A 2 -4.497 3.017 1.114 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.933 4.722 1.914 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.670 5.181 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.645 4.589 0.700 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.809 5.904 0.408 1.00 0.00 H new ATOM 39 N TRP A 3 -2.623 3.480 -2.214 1.00 0.00 N ATOM 40 CA TRP A 3 -1.349 2.898 -2.639 1.00 0.00 C ATOM 41 C TRP A 3 -0.280 3.085 -1.556 1.00 0.00 C ATOM 42 O TRP A 3 -0.234 4.130 -0.905 1.00 0.00 O ATOM 43 CB TRP A 3 -0.911 3.553 -3.953 1.00 0.00 C ATOM 44 CG TRP A 3 0.421 3.111 -4.478 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.537 3.871 -4.499 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.798 1.832 -5.074 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.579 3.154 -5.056 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.172 1.896 -5.449 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.114 0.631 -5.355 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.828 0.834 -6.089 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.760 -0.444 -5.995 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.112 -0.343 -6.367 1.00 0.00 C ATOM 0 H TRP A 3 -2.842 4.370 -2.662 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.476 1.827 -2.796 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.667 3.349 -4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.886 4.633 -3.810 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.605 4.886 -4.135 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.529 3.510 -5.163 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.924 0.534 -5.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.869 0.920 -6.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.213 -1.352 -6.202 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.599 -1.168 -6.865 1.00 0.00 H new ATOM 63 N ASN A 4 0.610 2.099 -1.403 1.00 0.00 N ATOM 64 CA ASN A 4 1.734 2.141 -0.475 1.00 0.00 C ATOM 65 C ASN A 4 3.079 2.072 -1.233 1.00 0.00 C ATOM 66 O ASN A 4 3.588 0.970 -1.472 1.00 0.00 O ATOM 67 CB ASN A 4 1.564 1.020 0.564 1.00 0.00 C ATOM 68 CG ASN A 4 2.716 0.986 1.557 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.554 1.873 1.620 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.817 -0.068 2.343 1.00 0.00 N ATOM 0 H ASN A 4 0.563 1.231 -1.936 1.00 0.00 H new ATOM 0 HA ASN A 4 1.747 3.091 0.059 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.626 1.162 1.101 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.497 0.059 0.054 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.593 -0.141 3.001 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.119 -0.810 2.293 1.00 0.00 H new ATOM 77 N PRO A 5 3.691 3.227 -1.581 1.00 0.00 N ATOM 78 CA PRO A 5 5.002 3.280 -2.235 1.00 0.00 C ATOM 79 C PRO A 5 6.126 2.569 -1.471 1.00 0.00 C ATOM 80 O PRO A 5 7.086 2.125 -2.112 1.00 0.00 O ATOM 81 CB PRO A 5 5.343 4.768 -2.387 1.00 0.00 C ATOM 82 CG PRO A 5 4.003 5.487 -2.282 1.00 0.00 C ATOM 83 CD PRO A 5 3.179 4.575 -1.376 1.00 0.00 C ATOM 0 HA PRO A 5 4.934 2.751 -3.186 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.031 5.098 -1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.825 4.968 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.115 6.483 -1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.536 5.610 -3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.276 4.873 -0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.120 4.631 -1.627 1.00 0.00 H new ATOM 91 N ALA A 6 6.037 2.433 -0.146 1.00 0.00 N ATOM 92 CA ALA A 6 7.070 1.797 0.672 1.00 0.00 C ATOM 93 C ALA A 6 7.183 0.280 0.440 1.00 0.00 C ATOM 94 O ALA A 6 8.219 -0.306 0.714 1.00 0.00 O ATOM 95 CB ALA A 6 6.791 2.079 2.152 1.00 0.00 C ATOM 0 H ALA A 6 5.238 2.765 0.394 1.00 0.00 H new ATOM 0 HA ALA A 6 8.025 2.227 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.559 1.606 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.800 3.155 2.325 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.814 1.677 2.421 1.00 0.00 H new ATOM 101 N THR A 7 6.108 -0.351 -0.072 1.00 0.00 N ATOM 102 CA THR A 7 6.066 -1.794 -0.358 1.00 0.00 C ATOM 103 C THR A 7 5.731 -2.108 -1.818 1.00 0.00 C ATOM 104 O THR A 7 6.089 -3.183 -2.302 1.00 0.00 O ATOM 105 CB THR A 7 5.062 -2.515 0.557 1.00 0.00 C ATOM 106 OG1 THR A 7 3.766 -1.987 0.390 1.00 0.00 O ATOM 107 CG2 THR A 7 5.426 -2.424 2.039 1.00 0.00 C ATOM 0 H THR A 7 5.239 0.132 -0.300 1.00 0.00 H new ATOM 0 HA THR A 7 7.074 -2.160 -0.161 1.00 0.00 H new ATOM 0 HB THR A 7 5.095 -3.563 0.260 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.142 -2.460 0.979 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.678 -2.952 2.630 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.404 -2.877 2.202 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.456 -1.378 2.343 1.00 0.00 H new ATOM 115 N GLY A 8 5.054 -1.195 -2.525 1.00 0.00 N ATOM 116 CA GLY A 8 4.612 -1.384 -3.902 1.00 0.00 C ATOM 117 C GLY A 8 3.362 -2.260 -4.001 1.00 0.00 C ATOM 118 O GLY A 8 3.328 -3.177 -4.821 1.00 0.00 O ATOM 0 H GLY A 8 4.795 -0.286 -2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.407 -0.412 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.417 -1.839 -4.479 1.00 0.00 H new ATOM 122 N LYS A 9 2.360 -2.012 -3.144 1.00 0.00 N ATOM 123 CA LYS A 9 1.037 -2.655 -3.166 1.00 0.00 C ATOM 124 C LYS A 9 -0.073 -1.639 -2.858 1.00 0.00 C ATOM 125 O LYS A 9 0.177 -0.564 -2.312 1.00 0.00 O ATOM 126 CB LYS A 9 1.003 -3.830 -2.163 1.00 0.00 C ATOM 127 CG LYS A 9 1.556 -5.161 -2.722 1.00 0.00 C ATOM 128 CD LYS A 9 2.633 -5.797 -1.830 1.00 0.00 C ATOM 129 CE LYS A 9 4.000 -5.135 -2.018 1.00 0.00 C ATOM 130 NZ LYS A 9 4.820 -5.767 -3.077 1.00 0.00 N ATOM 0 H LYS A 9 2.452 -1.333 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 9 0.858 -3.047 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.578 -3.554 -1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.026 -3.985 -1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.733 -5.865 -2.843 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.973 -4.985 -3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.332 -5.716 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.711 -6.860 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.855 -4.082 -2.261 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.546 -5.172 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.607 -5.136 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.199 -6.671 -2.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.230 -5.939 -3.916 1.00 0.00 H new ATOM 144 N TRP A 10 -1.312 -2.011 -3.193 1.00 0.00 N ATOM 145 CA TRP A 10 -2.530 -1.311 -2.779 1.00 0.00 C ATOM 146 C TRP A 10 -3.013 -1.813 -1.413 1.00 0.00 C ATOM 147 O TRP A 10 -2.803 -2.966 -1.041 1.00 0.00 O ATOM 148 CB TRP A 10 -3.620 -1.503 -3.846 1.00 0.00 C ATOM 149 CG TRP A 10 -3.443 -0.657 -5.070 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.913 -1.052 -6.251 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.777 0.754 -5.236 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.875 0.023 -7.122 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.395 1.163 -6.546 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.355 1.730 -4.399 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.568 2.480 -7.000 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.555 3.050 -4.849 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.157 3.427 -6.144 1.00 0.00 C ATOM 0 H TRP A 10 -1.500 -2.828 -3.774 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.310 -0.248 -2.681 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.640 -2.551 -4.143 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.590 -1.279 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.572 -2.051 -6.479 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.508 -0.022 -8.073 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.650 1.461 -3.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.253 2.762 -7.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.016 3.776 -4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.304 4.443 -6.481 1.00 0.00 H new ATOM 168 N THR A 11 -3.692 -0.937 -0.676 1.00 0.00 N ATOM 169 CA THR A 11 -4.340 -1.183 0.619 1.00 0.00 C ATOM 170 C THR A 11 -5.750 -0.571 0.584 1.00 0.00 C ATOM 171 O THR A 11 -6.092 0.128 -0.375 1.00 0.00 O ATOM 172 CB THR A 11 -3.482 -0.611 1.772 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.102 -0.712 1.481 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.668 -1.393 3.073 1.00 0.00 C ATOM 0 H THR A 11 -3.815 0.028 -0.984 1.00 0.00 H new ATOM 0 HA THR A 11 -4.430 -2.254 0.801 1.00 0.00 H new ATOM 0 HB THR A 11 -3.807 0.424 1.881 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.583 -0.342 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.046 -0.955 3.853 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.714 -1.351 3.377 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.377 -2.432 2.918 1.00 0.00 H new ATOM 182 N GLU A 12 -6.596 -0.860 1.577 1.00 0.00 N ATOM 183 CA GLU A 12 -8.018 -0.487 1.554 1.00 0.00 C ATOM 184 C GLU A 12 -8.288 0.935 2.067 1.00 0.00 C ATOM 185 O GLU A 12 -7.983 1.193 3.253 1.00 0.00 O ATOM 186 CB GLU A 12 -8.847 -1.593 2.237 1.00 0.00 C ATOM 187 CG GLU A 12 -10.281 -1.642 1.685 1.00 0.00 C ATOM 188 CD GLU A 12 -10.903 -3.037 1.845 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.672 -3.867 0.933 1.00 0.00 O ATOM 190 OE2 GLU A 12 -11.604 -3.257 2.858 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.760 1.736 1.216 1.00 0.00 O ATOM 0 H GLU A 12 -6.316 -1.360 2.421 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.350 -0.428 0.517 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.364 -2.558 2.085 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.875 -1.417 3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.896 -0.907 2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -10.275 -1.365 0.631 1.00 0.00 H new TER 198 GLU A 12