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= -0.316 K(o=-0.32,f=-4.1!) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc=-0.00872 USER MOD Single : A 1 LYS N :NH3+ 138:sc= 0.0444 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= 1.15 (180deg=0.767) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.291 2.618 -1.920 1.00 0.00 N ATOM 2 CA LYS A 1 -7.941 2.014 -1.964 1.00 0.00 C ATOM 3 C LYS A 1 -6.882 3.097 -1.829 1.00 0.00 C ATOM 4 O LYS A 1 -7.072 4.191 -2.351 1.00 0.00 O ATOM 5 CB LYS A 1 -7.704 1.213 -3.258 1.00 0.00 C ATOM 6 CG LYS A 1 -8.376 -0.156 -3.194 1.00 0.00 C ATOM 7 CD LYS A 1 -8.097 -1.020 -4.433 1.00 0.00 C ATOM 8 CE LYS A 1 -8.871 -2.348 -4.414 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.339 -2.150 -4.377 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.895 2.170 -2.638 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.706 2.471 -0.978 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.222 3.638 -2.113 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.869 1.318 -1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.092 1.771 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.633 1.088 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.030 -0.683 -2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.452 -0.022 -3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.365 -0.460 -5.329 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.029 -1.227 -4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.609 -2.930 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.564 -2.931 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.812 -2.984 -4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.647 -2.019 -3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.590 -1.308 -4.933 1.00 0.00 H new ATOM 25 N THR A 2 -5.776 2.773 -1.160 1.00 0.00 N ATOM 26 CA THR A 2 -4.610 3.639 -0.949 1.00 0.00 C ATOM 27 C THR A 2 -3.355 2.881 -1.384 1.00 0.00 C ATOM 28 O THR A 2 -3.174 1.721 -1.013 1.00 0.00 O ATOM 29 CB THR A 2 -4.517 4.055 0.529 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.747 4.602 0.953 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.451 5.126 0.761 1.00 0.00 C ATOM 0 H THR A 2 -5.660 1.856 -0.729 1.00 0.00 H new ATOM 0 HA THR A 2 -4.707 4.548 -1.543 1.00 0.00 H new ATOM 0 HB THR A 2 -4.259 3.156 1.088 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.681 4.863 1.895 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.422 5.388 1.819 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.477 4.743 0.455 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.692 6.013 0.174 1.00 0.00 H new ATOM 39 N TRP A 3 -2.520 3.494 -2.228 1.00 0.00 N ATOM 40 CA TRP A 3 -1.265 2.890 -2.679 1.00 0.00 C ATOM 41 C TRP A 3 -0.176 3.095 -1.625 1.00 0.00 C ATOM 42 O TRP A 3 -0.022 4.201 -1.108 1.00 0.00 O ATOM 43 CB TRP A 3 -0.833 3.511 -4.011 1.00 0.00 C ATOM 44 CG TRP A 3 0.474 2.997 -4.534 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.645 3.672 -4.523 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.765 1.700 -5.138 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.637 2.888 -5.081 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.146 1.666 -5.489 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.001 0.555 -5.436 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.733 0.559 -6.122 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.572 -0.560 -6.076 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.936 -0.559 -6.420 1.00 0.00 C ATOM 0 H TRP A 3 -2.695 4.421 -2.617 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.419 1.820 -2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.608 3.324 -4.754 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.763 4.592 -3.889 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.784 4.671 -4.137 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.610 3.177 -5.179 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.047 0.533 -5.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.783 0.567 -6.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.039 -1.421 -6.304 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.370 -1.417 -6.913 1.00 0.00 H new ATOM 63 N ASN A 4 0.603 2.048 -1.340 1.00 0.00 N ATOM 64 CA ASN A 4 1.730 2.113 -0.419 1.00 0.00 C ATOM 65 C ASN A 4 3.071 2.054 -1.181 1.00 0.00 C ATOM 66 O ASN A 4 3.574 0.955 -1.441 1.00 0.00 O ATOM 67 CB ASN A 4 1.594 1.011 0.642 1.00 0.00 C ATOM 68 CG ASN A 4 2.705 1.107 1.678 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.496 2.038 1.705 1.00 0.00 O ATOM 70 ND2 ASN A 4 2.827 0.122 2.544 1.00 0.00 N ATOM 0 H ASN A 4 0.464 1.124 -1.749 1.00 0.00 H new ATOM 0 HA ASN A 4 1.722 3.071 0.101 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.625 1.094 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.625 0.033 0.161 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.579 0.139 3.233 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.169 -0.657 2.526 1.00 0.00 H new ATOM 77 N PRO A 5 3.695 3.205 -1.512 1.00 0.00 N ATOM 78 CA PRO A 5 4.963 3.239 -2.243 1.00 0.00 C ATOM 79 C PRO A 5 6.151 2.687 -1.441 1.00 0.00 C ATOM 80 O PRO A 5 7.157 2.326 -2.045 1.00 0.00 O ATOM 81 CB PRO A 5 5.176 4.709 -2.621 1.00 0.00 C ATOM 82 CG PRO A 5 4.451 5.464 -1.510 1.00 0.00 C ATOM 83 CD PRO A 5 3.256 4.562 -1.210 1.00 0.00 C ATOM 0 HA PRO A 5 4.911 2.589 -3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.235 4.966 -2.658 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.758 4.937 -3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.085 5.600 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.137 6.456 -1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.951 4.651 -0.167 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.395 4.839 -1.819 1.00 0.00 H new ATOM 91 N ALA A 6 6.042 2.565 -0.108 1.00 0.00 N ATOM 92 CA ALA A 6 7.075 1.949 0.727 1.00 0.00 C ATOM 93 C ALA A 6 7.185 0.424 0.534 1.00 0.00 C ATOM 94 O ALA A 6 8.177 -0.169 0.954 1.00 0.00 O ATOM 95 CB ALA A 6 6.782 2.276 2.196 1.00 0.00 C ATOM 0 H ALA A 6 5.232 2.893 0.418 1.00 0.00 H new ATOM 0 HA ALA A 6 8.036 2.363 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.545 1.823 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.789 3.357 2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.803 1.881 2.468 1.00 0.00 H new ATOM 101 N THR A 7 6.181 -0.213 -0.087 1.00 0.00 N ATOM 102 CA THR A 7 6.141 -1.668 -0.319 1.00 0.00 C ATOM 103 C THR A 7 5.762 -2.064 -1.747 1.00 0.00 C ATOM 104 O THR A 7 6.219 -3.104 -2.214 1.00 0.00 O ATOM 105 CB THR A 7 5.163 -2.365 0.637 1.00 0.00 C ATOM 106 OG1 THR A 7 3.890 -1.759 0.583 1.00 0.00 O ATOM 107 CG2 THR A 7 5.614 -2.371 2.094 1.00 0.00 C ATOM 0 H THR A 7 5.361 0.274 -0.448 1.00 0.00 H new ATOM 0 HA THR A 7 7.165 -1.995 -0.136 1.00 0.00 H new ATOM 0 HB THR A 7 5.127 -3.398 0.291 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.282 -2.219 1.198 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.869 -2.882 2.704 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.569 -2.891 2.177 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.728 -1.345 2.444 1.00 0.00 H new ATOM 115 N GLY A 8 4.937 -1.271 -2.442 1.00 0.00 N ATOM 116 CA GLY A 8 4.544 -1.510 -3.829 1.00 0.00 C ATOM 117 C GLY A 8 3.240 -2.298 -3.984 1.00 0.00 C ATOM 118 O GLY A 8 3.158 -3.165 -4.852 1.00 0.00 O ATOM 0 H GLY A 8 4.518 -0.430 -2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.438 -0.551 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.345 -2.051 -4.334 1.00 0.00 H new ATOM 122 N LYS A 9 2.223 -2.018 -3.155 1.00 0.00 N ATOM 123 CA LYS A 9 0.872 -2.584 -3.295 1.00 0.00 C ATOM 124 C LYS A 9 -0.218 -1.601 -2.850 1.00 0.00 C ATOM 125 O LYS A 9 0.054 -0.608 -2.172 1.00 0.00 O ATOM 126 CB LYS A 9 0.755 -3.950 -2.581 1.00 0.00 C ATOM 127 CG LYS A 9 1.149 -3.974 -1.090 1.00 0.00 C ATOM 128 CD LYS A 9 2.624 -4.331 -0.833 1.00 0.00 C ATOM 129 CE LYS A 9 3.011 -5.771 -1.194 1.00 0.00 C ATOM 130 NZ LYS A 9 2.445 -6.748 -0.234 1.00 0.00 N ATOM 0 H LYS A 9 2.316 -1.386 -2.360 1.00 0.00 H new ATOM 0 HA LYS A 9 0.707 -2.762 -4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.275 -4.296 -2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.379 -4.669 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.942 -2.996 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.517 -4.694 -0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.253 -3.647 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.845 -4.164 0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.658 -6.002 -2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.097 -5.863 -1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.728 -7.710 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.802 -6.543 0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.407 -6.678 -0.238 1.00 0.00 H new ATOM 144 N TRP A 10 -1.461 -1.899 -3.237 1.00 0.00 N ATOM 145 CA TRP A 10 -2.665 -1.225 -2.754 1.00 0.00 C ATOM 146 C TRP A 10 -3.109 -1.785 -1.393 1.00 0.00 C ATOM 147 O TRP A 10 -2.844 -2.940 -1.064 1.00 0.00 O ATOM 148 CB TRP A 10 -3.784 -1.378 -3.797 1.00 0.00 C ATOM 149 CG TRP A 10 -3.595 -0.564 -5.043 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.134 -1.011 -6.234 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.853 0.860 -5.231 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.070 0.042 -7.131 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.509 1.220 -6.565 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.336 1.886 -4.396 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.637 2.534 -7.043 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.501 3.202 -4.867 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.144 3.529 -6.188 1.00 0.00 C ATOM 0 H TRP A 10 -1.661 -2.636 -3.913 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.444 -0.167 -2.613 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.862 -2.429 -4.074 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.732 -1.098 -3.337 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.858 -2.032 -6.452 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.739 -0.043 -8.092 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.586 1.658 -3.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.350 2.778 -8.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.902 3.962 -4.213 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.259 4.542 -6.545 1.00 0.00 H new ATOM 168 N THR A 11 -3.819 -0.956 -0.624 1.00 0.00 N ATOM 169 CA THR A 11 -4.486 -1.286 0.646 1.00 0.00 C ATOM 170 C THR A 11 -5.871 -0.631 0.725 1.00 0.00 C ATOM 171 O THR A 11 -6.202 0.242 -0.084 1.00 0.00 O ATOM 172 CB THR A 11 -3.627 -0.884 1.871 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.668 0.106 1.563 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.878 -2.089 2.438 1.00 0.00 C ATOM 0 H THR A 11 -3.954 0.021 -0.883 1.00 0.00 H new ATOM 0 HA THR A 11 -4.611 -2.369 0.670 1.00 0.00 H new ATOM 0 HB THR A 11 -4.331 -0.486 2.602 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.154 0.325 2.368 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.284 -1.777 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.594 -2.849 2.750 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.221 -2.502 1.673 1.00 0.00 H new ATOM 182 N GLU A 12 -6.666 -1.054 1.712 1.00 0.00 N ATOM 183 CA GLU A 12 -8.016 -0.601 2.066 1.00 0.00 C ATOM 184 C GLU A 12 -8.148 -0.551 3.590 1.00 0.00 C ATOM 185 O GLU A 12 -7.540 -1.441 4.239 1.00 0.00 O ATOM 186 CB GLU A 12 -9.069 -1.547 1.447 1.00 0.00 C ATOM 187 CG GLU A 12 -9.582 -1.018 0.095 1.00 0.00 C ATOM 188 CD GLU A 12 -9.784 -2.075 -1.004 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.890 -2.915 -1.237 1.00 0.00 O ATOM 190 OE2 GLU A 12 -10.769 -1.914 -1.770 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.811 0.390 4.063 1.00 0.00 O ATOM 0 H GLU A 12 -6.352 -1.791 2.343 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.187 0.399 1.668 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.633 -2.537 1.309 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.906 -1.660 2.135 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.531 -0.509 0.262 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.879 -0.270 -0.271 1.00 0.00 H new TER 198 GLU A 12