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= 0.833 X(o=1.5,f=1.7) USER MOD Set 1.2: A 7 THR OG1 : rot 10:sc= 0.709 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 1.06 USER MOD Set 2.2: A 11 THR OG1 : rot 99:sc= 1.29 USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.477 (180deg=-0.106) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -2.02! (180deg=-2.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.425 2.151 -1.365 1.00 0.00 N ATOM 2 CA LYS A 1 -8.051 1.672 -1.621 1.00 0.00 C ATOM 3 C LYS A 1 -7.070 2.837 -1.627 1.00 0.00 C ATOM 4 O LYS A 1 -7.397 3.904 -2.138 1.00 0.00 O ATOM 5 CB LYS A 1 -7.937 0.851 -2.917 1.00 0.00 C ATOM 6 CG LYS A 1 -8.325 -0.617 -2.692 1.00 0.00 C ATOM 7 CD LYS A 1 -8.034 -1.462 -3.940 1.00 0.00 C ATOM 8 CE LYS A 1 -8.246 -2.947 -3.625 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.962 -3.800 -4.803 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.761 1.772 -0.457 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.429 3.190 -1.330 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.053 1.828 -2.128 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.794 0.998 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.582 1.285 -3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.915 0.904 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.772 -1.016 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.384 -0.683 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.688 -1.157 -4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.010 -1.294 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.599 -3.240 -2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.273 -3.107 -3.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.116 -4.798 -4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.597 -3.536 -5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.974 -3.665 -5.099 1.00 0.00 H new ATOM 25 N THR A 2 -5.879 2.612 -1.077 1.00 0.00 N ATOM 26 CA THR A 2 -4.734 3.530 -0.993 1.00 0.00 C ATOM 27 C THR A 2 -3.477 2.843 -1.524 1.00 0.00 C ATOM 28 O THR A 2 -3.290 1.648 -1.309 1.00 0.00 O ATOM 29 CB THR A 2 -4.481 3.954 0.465 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.632 2.857 1.352 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.436 5.074 0.877 1.00 0.00 C ATOM 0 H THR A 2 -5.668 1.713 -0.643 1.00 0.00 H new ATOM 0 HA THR A 2 -4.964 4.411 -1.592 1.00 0.00 H new ATOM 0 HB THR A 2 -3.455 4.316 0.525 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.464 3.154 2.271 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.239 5.358 1.911 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.286 5.937 0.229 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.465 4.727 0.786 1.00 0.00 H new ATOM 39 N TRP A 3 -2.611 3.567 -2.236 1.00 0.00 N ATOM 40 CA TRP A 3 -1.326 3.024 -2.682 1.00 0.00 C ATOM 41 C TRP A 3 -0.271 3.200 -1.585 1.00 0.00 C ATOM 42 O TRP A 3 -0.228 4.246 -0.939 1.00 0.00 O ATOM 43 CB TRP A 3 -0.889 3.725 -3.971 1.00 0.00 C ATOM 44 CG TRP A 3 0.432 3.262 -4.504 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.561 4.003 -4.547 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.784 1.966 -5.075 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.589 3.254 -5.085 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.162 1.993 -5.443 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.073 0.776 -5.335 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.799 0.902 -6.052 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.694 -0.317 -5.969 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.052 -0.255 -6.328 1.00 0.00 C ATOM 0 H TRP A 3 -2.777 4.533 -2.517 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.435 1.958 -2.884 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.651 3.567 -4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.838 4.798 -3.788 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.647 5.026 -4.211 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.544 3.591 -5.203 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.964 0.702 -5.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.848 0.951 -6.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.123 -1.209 -6.181 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.521 -1.097 -6.816 1.00 0.00 H new ATOM 63 N ASN A 4 0.611 2.207 -1.411 1.00 0.00 N ATOM 64 CA ASN A 4 1.731 2.284 -0.474 1.00 0.00 C ATOM 65 C ASN A 4 3.075 2.143 -1.213 1.00 0.00 C ATOM 66 O ASN A 4 3.540 1.012 -1.399 1.00 0.00 O ATOM 67 CB ASN A 4 1.548 1.239 0.634 1.00 0.00 C ATOM 68 CG ASN A 4 2.558 1.441 1.755 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.819 2.548 2.193 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.174 0.390 2.247 1.00 0.00 N ATOM 0 H ASN A 4 0.564 1.325 -1.921 1.00 0.00 H new ATOM 0 HA ASN A 4 1.746 3.266 -0.000 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.537 1.305 1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.660 0.239 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.864 0.504 2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.962 -0.540 1.887 1.00 0.00 H new ATOM 77 N PRO A 5 3.718 3.261 -1.624 1.00 0.00 N ATOM 78 CA PRO A 5 5.010 3.251 -2.312 1.00 0.00 C ATOM 79 C PRO A 5 6.107 2.465 -1.582 1.00 0.00 C ATOM 80 O PRO A 5 6.957 1.868 -2.228 1.00 0.00 O ATOM 81 CB PRO A 5 5.422 4.722 -2.465 1.00 0.00 C ATOM 82 CG PRO A 5 4.111 5.495 -2.375 1.00 0.00 C ATOM 83 CD PRO A 5 3.249 4.631 -1.457 1.00 0.00 C ATOM 0 HA PRO A 5 4.896 2.740 -3.268 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.116 5.024 -1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.922 4.897 -3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.261 6.493 -1.963 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.651 5.621 -3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.345 4.951 -0.419 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.195 4.716 -1.721 1.00 0.00 H new ATOM 91 N ALA A 6 6.064 2.439 -0.239 1.00 0.00 N ATOM 92 CA ALA A 6 7.039 1.746 0.600 1.00 0.00 C ATOM 93 C ALA A 6 7.057 0.220 0.394 1.00 0.00 C ATOM 94 O ALA A 6 8.118 -0.391 0.492 1.00 0.00 O ATOM 95 CB ALA A 6 6.734 2.088 2.063 1.00 0.00 C ATOM 0 H ALA A 6 5.335 2.909 0.297 1.00 0.00 H new ATOM 0 HA ALA A 6 8.034 2.088 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.449 1.582 2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.811 3.165 2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.724 1.760 2.311 1.00 0.00 H new ATOM 101 N THR A 7 5.899 -0.393 0.102 1.00 0.00 N ATOM 102 CA THR A 7 5.772 -1.840 -0.156 1.00 0.00 C ATOM 103 C THR A 7 5.458 -2.175 -1.616 1.00 0.00 C ATOM 104 O THR A 7 5.640 -3.320 -2.014 1.00 0.00 O ATOM 105 CB THR A 7 4.694 -2.486 0.733 1.00 0.00 C ATOM 106 OG1 THR A 7 3.456 -1.816 0.579 1.00 0.00 O ATOM 107 CG2 THR A 7 5.061 -2.487 2.216 1.00 0.00 C ATOM 0 H THR A 7 5.012 0.107 0.037 1.00 0.00 H new ATOM 0 HA THR A 7 6.753 -2.250 0.085 1.00 0.00 H new ATOM 0 HB THR A 7 4.617 -3.522 0.403 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.514 -1.191 -0.174 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.261 -2.956 2.789 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.986 -3.045 2.362 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.198 -1.461 2.557 1.00 0.00 H new ATOM 115 N GLY A 8 4.960 -1.216 -2.408 1.00 0.00 N ATOM 116 CA GLY A 8 4.640 -1.418 -3.823 1.00 0.00 C ATOM 117 C GLY A 8 3.320 -2.159 -4.066 1.00 0.00 C ATOM 118 O GLY A 8 3.236 -2.959 -4.995 1.00 0.00 O ATOM 0 H GLY A 8 4.767 -0.270 -2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.596 -0.447 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.450 -1.977 -4.292 1.00 0.00 H new ATOM 122 N LYS A 9 2.294 -1.912 -3.236 1.00 0.00 N ATOM 123 CA LYS A 9 0.964 -2.541 -3.344 1.00 0.00 C ATOM 124 C LYS A 9 -0.145 -1.654 -2.768 1.00 0.00 C ATOM 125 O LYS A 9 0.110 -0.832 -1.880 1.00 0.00 O ATOM 126 CB LYS A 9 0.988 -3.939 -2.684 1.00 0.00 C ATOM 127 CG LYS A 9 1.288 -3.924 -1.174 1.00 0.00 C ATOM 128 CD LYS A 9 0.041 -4.019 -0.278 1.00 0.00 C ATOM 129 CE LYS A 9 0.190 -3.155 0.980 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.162 -1.738 0.716 1.00 0.00 N ATOM 0 H LYS A 9 2.365 -1.258 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 9 0.730 -2.663 -4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.024 -4.420 -2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.738 -4.551 -3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.953 -4.755 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.826 -3.007 -0.932 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.837 -3.700 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.125 -5.057 0.009 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.450 -3.548 1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.216 -3.214 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.185 -1.143 1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.277 -1.432 -0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.195 -1.645 0.643 1.00 0.00 H new ATOM 144 N TRP A 10 -1.380 -1.879 -3.225 1.00 0.00 N ATOM 145 CA TRP A 10 -2.599 -1.223 -2.744 1.00 0.00 C ATOM 146 C TRP A 10 -3.084 -1.820 -1.415 1.00 0.00 C ATOM 147 O TRP A 10 -3.226 -3.033 -1.295 1.00 0.00 O ATOM 148 CB TRP A 10 -3.707 -1.341 -3.803 1.00 0.00 C ATOM 149 CG TRP A 10 -3.511 -0.491 -5.024 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.939 -0.879 -6.187 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.875 0.910 -5.211 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.890 0.195 -7.059 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.447 1.328 -6.503 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.519 1.872 -4.409 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.623 2.643 -6.963 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.722 3.190 -4.860 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.266 3.579 -6.133 1.00 0.00 C ATOM 0 H TRP A 10 -1.565 -2.550 -3.970 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.364 -0.173 -2.570 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.783 -2.383 -4.113 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.659 -1.075 -3.343 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.576 -1.873 -6.402 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.491 0.154 -7.997 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.865 1.592 -3.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.269 2.932 -7.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.229 3.904 -4.228 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.409 4.594 -6.472 1.00 0.00 H new ATOM 168 N THR A 11 -3.339 -0.967 -0.422 1.00 0.00 N ATOM 169 CA THR A 11 -4.114 -1.252 0.797 1.00 0.00 C ATOM 170 C THR A 11 -5.589 -0.910 0.590 1.00 0.00 C ATOM 171 O THR A 11 -5.921 0.020 -0.144 1.00 0.00 O ATOM 172 CB THR A 11 -3.584 -0.432 1.998 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.948 0.769 1.589 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.563 -1.234 2.817 1.00 0.00 C ATOM 0 H THR A 11 -2.995 -0.007 -0.443 1.00 0.00 H new ATOM 0 HA THR A 11 -4.006 -2.316 1.008 1.00 0.00 H new ATOM 0 HB THR A 11 -4.461 -0.198 2.602 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.570 1.519 1.689 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.211 -0.629 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.034 -2.140 3.198 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.718 -1.503 2.183 1.00 0.00 H new ATOM 182 N GLU A 12 -6.460 -1.662 1.259 1.00 0.00 N ATOM 183 CA GLU A 12 -7.921 -1.534 1.316 1.00 0.00 C ATOM 184 C GLU A 12 -8.392 -0.154 1.817 1.00 0.00 C ATOM 185 O GLU A 12 -8.177 0.156 3.005 1.00 0.00 O ATOM 186 CB GLU A 12 -8.482 -2.715 2.143 1.00 0.00 C ATOM 187 CG GLU A 12 -8.188 -4.100 1.516 1.00 0.00 C ATOM 188 CD GLU A 12 -6.906 -4.786 2.042 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.818 -4.164 1.964 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.022 -5.946 2.495 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.945 0.591 0.965 1.00 0.00 O ATOM 0 H GLU A 12 -6.137 -2.446 1.826 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.324 -1.589 0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.057 -2.681 3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.560 -2.594 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.038 -4.756 1.702 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.105 -3.985 0.435 1.00 0.00 H new TER 198 GLU A 12