USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 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= 0.697 X(o=1.3,f=1.6) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.618 USER MOD Single : A 1 LYS N :NH3+ 134:sc= 0.0351 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 7:sc= 0.434 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.375 2.427 -1.914 1.00 0.00 N ATOM 2 CA LYS A 1 -8.015 1.847 -1.878 1.00 0.00 C ATOM 3 C LYS A 1 -6.959 2.948 -1.824 1.00 0.00 C ATOM 4 O LYS A 1 -7.147 3.992 -2.442 1.00 0.00 O ATOM 5 CB LYS A 1 -7.754 0.867 -3.044 1.00 0.00 C ATOM 6 CG LYS A 1 -7.930 1.441 -4.467 1.00 0.00 C ATOM 7 CD LYS A 1 -7.510 0.411 -5.533 1.00 0.00 C ATOM 8 CE LYS A 1 -7.991 0.760 -6.949 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.390 2.014 -7.466 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.937 1.949 -2.647 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.832 2.299 -0.988 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.314 3.442 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.943 1.258 -0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.737 0.486 -2.951 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.425 0.015 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.971 1.726 -4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.332 2.346 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.423 0.328 -5.538 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.903 -0.567 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.746 -0.060 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.077 0.857 -6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.749 2.202 -8.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.644 2.805 -6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.355 1.916 -7.497 1.00 0.00 H new ATOM 25 N THR A 2 -5.856 2.693 -1.120 1.00 0.00 N ATOM 26 CA THR A 2 -4.698 3.579 -0.936 1.00 0.00 C ATOM 27 C THR A 2 -3.434 2.826 -1.348 1.00 0.00 C ATOM 28 O THR A 2 -3.258 1.672 -0.949 1.00 0.00 O ATOM 29 CB THR A 2 -4.585 4.016 0.537 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.817 4.529 0.988 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.540 5.114 0.745 1.00 0.00 C ATOM 0 H THR A 2 -5.736 1.806 -0.630 1.00 0.00 H new ATOM 0 HA THR A 2 -4.822 4.470 -1.552 1.00 0.00 H new ATOM 0 HB THR A 2 -4.290 3.127 1.094 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.734 4.802 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.501 5.384 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.563 4.751 0.427 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.811 5.990 0.156 1.00 0.00 H new ATOM 39 N TRP A 3 -2.583 3.449 -2.171 1.00 0.00 N ATOM 40 CA TRP A 3 -1.299 2.891 -2.601 1.00 0.00 C ATOM 41 C TRP A 3 -0.227 3.123 -1.533 1.00 0.00 C ATOM 42 O TRP A 3 -0.186 4.193 -0.927 1.00 0.00 O ATOM 43 CB TRP A 3 -0.872 3.557 -3.917 1.00 0.00 C ATOM 44 CG TRP A 3 0.445 3.100 -4.472 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.570 3.846 -4.540 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.789 1.811 -5.065 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.585 3.107 -5.118 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.151 1.851 -5.482 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.079 0.619 -5.310 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.771 0.770 -6.128 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.685 -0.471 -5.962 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.026 -0.395 -6.376 1.00 0.00 C ATOM 0 H TRP A 3 -2.772 4.371 -2.563 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.412 1.817 -2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.645 3.375 -4.664 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.827 4.635 -3.761 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.662 4.865 -4.195 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.536 3.449 -5.258 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.950 0.540 -4.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.806 0.833 -6.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.117 -1.371 -6.145 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.483 -1.231 -6.884 1.00 0.00 H new ATOM 63 N ASN A 4 0.675 2.153 -1.354 1.00 0.00 N ATOM 64 CA ASN A 4 1.803 2.254 -0.433 1.00 0.00 C ATOM 65 C ASN A 4 3.144 2.150 -1.188 1.00 0.00 C ATOM 66 O ASN A 4 3.640 1.034 -1.379 1.00 0.00 O ATOM 67 CB ASN A 4 1.648 1.195 0.667 1.00 0.00 C ATOM 68 CG ASN A 4 2.712 1.365 1.741 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.045 2.467 2.146 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.307 0.294 2.213 1.00 0.00 N ATOM 0 H ASN A 4 0.638 1.264 -1.854 1.00 0.00 H new ATOM 0 HA ASN A 4 1.808 3.233 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.658 1.274 1.115 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.722 0.199 0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.042 0.386 2.914 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.034 -0.630 1.879 1.00 0.00 H new ATOM 77 N PRO A 5 3.757 3.281 -1.605 1.00 0.00 N ATOM 78 CA PRO A 5 5.044 3.297 -2.310 1.00 0.00 C ATOM 79 C PRO A 5 6.171 2.537 -1.597 1.00 0.00 C ATOM 80 O PRO A 5 7.044 1.989 -2.263 1.00 0.00 O ATOM 81 CB PRO A 5 5.419 4.776 -2.473 1.00 0.00 C ATOM 82 CG PRO A 5 4.088 5.515 -2.388 1.00 0.00 C ATOM 83 CD PRO A 5 3.254 4.641 -1.452 1.00 0.00 C ATOM 0 HA PRO A 5 4.929 2.778 -3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.105 5.101 -1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.914 4.958 -3.427 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.213 6.523 -1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.620 5.614 -3.368 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.349 4.977 -0.419 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.196 4.695 -1.709 1.00 0.00 H new ATOM 91 N ALA A 6 6.138 2.475 -0.259 1.00 0.00 N ATOM 92 CA ALA A 6 7.114 1.755 0.558 1.00 0.00 C ATOM 93 C ALA A 6 7.122 0.233 0.320 1.00 0.00 C ATOM 94 O ALA A 6 8.188 -0.375 0.391 1.00 0.00 O ATOM 95 CB ALA A 6 6.836 2.075 2.031 1.00 0.00 C ATOM 0 H ALA A 6 5.415 2.935 0.294 1.00 0.00 H new ATOM 0 HA ALA A 6 8.108 2.093 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.553 1.548 2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.931 3.149 2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.826 1.757 2.288 1.00 0.00 H new ATOM 101 N THR A 7 5.965 -0.385 0.032 1.00 0.00 N ATOM 102 CA THR A 7 5.858 -1.833 -0.240 1.00 0.00 C ATOM 103 C THR A 7 5.488 -2.158 -1.687 1.00 0.00 C ATOM 104 O THR A 7 5.641 -3.305 -2.100 1.00 0.00 O ATOM 105 CB THR A 7 4.847 -2.525 0.692 1.00 0.00 C ATOM 106 OG1 THR A 7 3.559 -1.952 0.571 1.00 0.00 O ATOM 107 CG2 THR A 7 5.268 -2.475 2.161 1.00 0.00 C ATOM 0 H THR A 7 5.072 0.105 -0.020 1.00 0.00 H new ATOM 0 HA THR A 7 6.860 -2.219 -0.050 1.00 0.00 H new ATOM 0 HB THR A 7 4.821 -3.568 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.938 -2.412 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.518 -2.978 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.229 -2.975 2.281 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.357 -1.436 2.479 1.00 0.00 H new ATOM 115 N GLY A 8 4.984 -1.186 -2.457 1.00 0.00 N ATOM 116 CA GLY A 8 4.580 -1.379 -3.848 1.00 0.00 C ATOM 117 C GLY A 8 3.283 -2.181 -3.992 1.00 0.00 C ATOM 118 O GLY A 8 3.178 -3.018 -4.888 1.00 0.00 O ATOM 0 H GLY A 8 4.845 -0.232 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.452 -0.405 -4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.379 -1.892 -4.384 1.00 0.00 H new ATOM 122 N LYS A 9 2.301 -1.943 -3.109 1.00 0.00 N ATOM 123 CA LYS A 9 0.976 -2.579 -3.141 1.00 0.00 C ATOM 124 C LYS A 9 -0.137 -1.574 -2.820 1.00 0.00 C ATOM 125 O LYS A 9 0.110 -0.507 -2.253 1.00 0.00 O ATOM 126 CB LYS A 9 0.936 -3.774 -2.162 1.00 0.00 C ATOM 127 CG LYS A 9 1.752 -5.007 -2.595 1.00 0.00 C ATOM 128 CD LYS A 9 1.210 -5.671 -3.878 1.00 0.00 C ATOM 129 CE LYS A 9 1.100 -7.198 -3.752 1.00 0.00 C ATOM 130 NZ LYS A 9 2.423 -7.865 -3.784 1.00 0.00 N ATOM 0 H LYS A 9 2.409 -1.288 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 9 0.801 -2.947 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.301 -3.440 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.102 -4.076 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.789 -4.711 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.751 -5.738 -1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.228 -5.258 -4.110 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.865 -5.425 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.593 -7.447 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.482 -7.583 -4.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.296 -8.893 -3.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.898 -7.651 -4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.005 -7.519 -2.995 1.00 0.00 H new ATOM 144 N TRP A 10 -1.371 -1.949 -3.169 1.00 0.00 N ATOM 145 CA TRP A 10 -2.599 -1.280 -2.741 1.00 0.00 C ATOM 146 C TRP A 10 -3.111 -1.881 -1.425 1.00 0.00 C ATOM 147 O TRP A 10 -2.941 -3.071 -1.162 1.00 0.00 O ATOM 148 CB TRP A 10 -3.671 -1.412 -3.837 1.00 0.00 C ATOM 149 CG TRP A 10 -3.457 -0.554 -5.049 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.918 -0.952 -6.225 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.773 0.861 -5.219 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.847 0.125 -7.090 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.368 1.269 -6.523 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.373 1.840 -4.400 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.527 2.586 -6.981 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.551 3.162 -4.850 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.119 3.539 -6.134 1.00 0.00 C ATOM 0 H TRP A 10 -1.546 -2.750 -3.775 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.384 -0.224 -2.575 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.717 -2.454 -4.153 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.641 -1.167 -3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.593 -1.956 -6.453 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.457 0.079 -8.031 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.703 1.570 -3.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.199 2.864 -7.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.022 3.890 -4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.242 4.558 -6.469 1.00 0.00 H new ATOM 168 N THR A 11 -3.796 -1.048 -0.644 1.00 0.00 N ATOM 169 CA THR A 11 -4.517 -1.387 0.591 1.00 0.00 C ATOM 170 C THR A 11 -5.946 -0.853 0.527 1.00 0.00 C ATOM 171 O THR A 11 -6.204 0.125 -0.177 1.00 0.00 O ATOM 172 CB THR A 11 -3.803 -0.826 1.840 1.00 0.00 C ATOM 173 OG1 THR A 11 -3.198 0.437 1.623 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.718 -1.792 2.318 1.00 0.00 C ATOM 0 H THR A 11 -3.870 -0.055 -0.867 1.00 0.00 H new ATOM 0 HA THR A 11 -4.537 -2.474 0.675 1.00 0.00 H new ATOM 0 HB THR A 11 -4.583 -0.706 2.592 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.451 0.773 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.226 -1.380 3.199 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.170 -2.751 2.571 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.983 -1.935 1.526 1.00 0.00 H new ATOM 182 N GLU A 12 -6.864 -1.496 1.253 1.00 0.00 N ATOM 183 CA GLU A 12 -8.274 -1.102 1.380 1.00 0.00 C ATOM 184 C GLU A 12 -8.484 -0.127 2.541 1.00 0.00 C ATOM 185 O GLU A 12 -8.127 -0.494 3.684 1.00 0.00 O ATOM 186 CB GLU A 12 -9.154 -2.358 1.513 1.00 0.00 C ATOM 187 CG GLU A 12 -9.209 -3.161 0.197 1.00 0.00 C ATOM 188 CD GLU A 12 -10.631 -3.235 -0.376 1.00 0.00 C ATOM 189 OE1 GLU A 12 -11.003 -2.273 -1.100 1.00 0.00 O ATOM 190 OE2 GLU A 12 -11.317 -4.240 -0.107 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.975 0.983 2.236 1.00 0.00 O ATOM 0 H GLU A 12 -6.641 -2.335 1.788 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.572 -0.570 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.765 -2.992 2.310 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.163 -2.066 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.547 -2.700 -0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.837 -4.170 0.373 1.00 0.00 H new TER 198 GLU A 12