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= 0.696 X(o=1.3,f=1.6) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.614 USER MOD Single : A 1 LYS N :NH3+ -107:sc= 0.0502 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -121:sc= 0.694 (180deg=-1.9!) 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 85:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.259 2.964 -1.965 1.00 0.00 N ATOM 2 CA LYS A 1 -7.996 2.210 -2.137 1.00 0.00 C ATOM 3 C LYS A 1 -6.829 3.149 -1.856 1.00 0.00 C ATOM 4 O LYS A 1 -6.892 4.304 -2.267 1.00 0.00 O ATOM 5 CB LYS A 1 -7.853 1.634 -3.558 1.00 0.00 C ATOM 6 CG LYS A 1 -8.816 0.496 -3.940 1.00 0.00 C ATOM 7 CD LYS A 1 -8.503 -0.885 -3.324 1.00 0.00 C ATOM 8 CE LYS A 1 -9.113 -1.108 -1.931 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.107 -2.544 -1.541 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.727 2.662 -1.086 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.052 3.982 -1.915 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.887 2.778 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.002 1.371 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.987 2.448 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.832 1.271 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.825 0.784 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.818 0.396 -5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.868 -1.661 -3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.422 -1.004 -3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.555 -0.530 -1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.137 -0.734 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.081 -2.858 -1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.699 -3.111 -2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.536 -2.668 -0.681 1.00 0.00 H new ATOM 25 N THR A 2 -5.788 2.659 -1.183 1.00 0.00 N ATOM 26 CA THR A 2 -4.633 3.452 -0.741 1.00 0.00 C ATOM 27 C THR A 2 -3.339 2.737 -1.126 1.00 0.00 C ATOM 28 O THR A 2 -3.029 1.678 -0.578 1.00 0.00 O ATOM 29 CB THR A 2 -4.697 3.704 0.776 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.970 4.201 1.121 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.672 4.746 1.226 1.00 0.00 C ATOM 0 H THR A 2 -5.720 1.675 -0.922 1.00 0.00 H new ATOM 0 HA THR A 2 -4.655 4.422 -1.238 1.00 0.00 H new ATOM 0 HB THR A 2 -4.488 2.752 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.009 4.359 2.087 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.752 4.893 2.303 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.668 4.399 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.864 5.690 0.716 1.00 0.00 H new ATOM 39 N TRP A 3 -2.619 3.274 -2.115 1.00 0.00 N ATOM 40 CA TRP A 3 -1.322 2.755 -2.548 1.00 0.00 C ATOM 41 C TRP A 3 -0.249 3.045 -1.495 1.00 0.00 C ATOM 42 O TRP A 3 -0.227 4.130 -0.915 1.00 0.00 O ATOM 43 CB TRP A 3 -0.935 3.393 -3.887 1.00 0.00 C ATOM 44 CG TRP A 3 0.381 2.942 -4.444 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.513 3.678 -4.473 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.720 1.668 -5.069 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.532 2.942 -5.047 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.095 1.696 -5.441 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.002 0.498 -5.373 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.722 0.616 -6.082 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.608 -0.590 -6.025 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.968 -0.534 -6.377 1.00 0.00 C ATOM 0 H TRP A 3 -2.926 4.091 -2.643 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.397 1.675 -2.672 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.715 3.175 -4.616 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.909 4.476 -3.763 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.607 4.688 -4.104 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.488 3.279 -5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.045 0.434 -5.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.768 0.667 -6.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.029 -1.472 -6.256 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.433 -1.373 -6.873 1.00 0.00 H new ATOM 63 N ASN A 4 0.670 2.097 -1.294 1.00 0.00 N ATOM 64 CA ASN A 4 1.806 2.241 -0.391 1.00 0.00 C ATOM 65 C ASN A 4 3.133 2.119 -1.164 1.00 0.00 C ATOM 66 O ASN A 4 3.627 0.998 -1.335 1.00 0.00 O ATOM 67 CB ASN A 4 1.678 1.222 0.751 1.00 0.00 C ATOM 68 CG ASN A 4 2.755 1.446 1.802 1.00 0.00 C ATOM 69 OD1 ASN A 4 3.072 2.565 2.171 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.381 0.401 2.296 1.00 0.00 N ATOM 0 H ASN A 4 0.641 1.193 -1.765 1.00 0.00 H new ATOM 0 HA ASN A 4 1.807 3.236 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.693 1.306 1.210 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.758 0.211 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.125 0.529 2.982 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.123 -0.538 1.993 1.00 0.00 H new ATOM 77 N PRO A 5 3.733 3.241 -1.622 1.00 0.00 N ATOM 78 CA PRO A 5 5.006 3.245 -2.349 1.00 0.00 C ATOM 79 C PRO A 5 6.144 2.509 -1.629 1.00 0.00 C ATOM 80 O PRO A 5 7.008 1.941 -2.288 1.00 0.00 O ATOM 81 CB PRO A 5 5.376 4.720 -2.554 1.00 0.00 C ATOM 82 CG PRO A 5 4.048 5.461 -2.450 1.00 0.00 C ATOM 83 CD PRO A 5 3.238 4.605 -1.478 1.00 0.00 C ATOM 0 HA PRO A 5 4.877 2.705 -3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.082 5.062 -1.797 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.846 4.881 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.183 6.476 -2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.556 5.542 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.362 4.957 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.174 4.658 -1.707 1.00 0.00 H new ATOM 91 N ALA A 6 6.129 2.493 -0.289 1.00 0.00 N ATOM 92 CA ALA A 6 7.140 1.836 0.535 1.00 0.00 C ATOM 93 C ALA A 6 7.175 0.305 0.368 1.00 0.00 C ATOM 94 O ALA A 6 8.241 -0.290 0.501 1.00 0.00 O ATOM 95 CB ALA A 6 6.879 2.213 1.998 1.00 0.00 C ATOM 0 H ALA A 6 5.397 2.947 0.258 1.00 0.00 H new ATOM 0 HA ALA A 6 8.119 2.184 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.622 1.734 2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.946 3.295 2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.883 1.879 2.288 1.00 0.00 H new ATOM 101 N THR A 7 6.030 -0.330 0.066 1.00 0.00 N ATOM 102 CA THR A 7 5.931 -1.783 -0.175 1.00 0.00 C ATOM 103 C THR A 7 5.579 -2.139 -1.620 1.00 0.00 C ATOM 104 O THR A 7 5.798 -3.277 -2.021 1.00 0.00 O ATOM 105 CB THR A 7 4.906 -2.456 0.756 1.00 0.00 C ATOM 106 OG1 THR A 7 3.636 -1.839 0.659 1.00 0.00 O ATOM 107 CG2 THR A 7 5.336 -2.433 2.222 1.00 0.00 C ATOM 0 H THR A 7 5.137 0.155 -0.019 1.00 0.00 H new ATOM 0 HA THR A 7 6.930 -2.162 0.038 1.00 0.00 H new ATOM 0 HB THR A 7 4.848 -3.492 0.422 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.007 -2.289 1.261 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.576 -2.921 2.832 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.283 -2.961 2.332 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.456 -1.400 2.550 1.00 0.00 H new ATOM 115 N GLY A 8 5.016 -1.204 -2.395 1.00 0.00 N ATOM 116 CA GLY A 8 4.628 -1.428 -3.787 1.00 0.00 C ATOM 117 C GLY A 8 3.323 -2.214 -3.940 1.00 0.00 C ATOM 118 O GLY A 8 3.245 -3.100 -4.788 1.00 0.00 O ATOM 0 H GLY A 8 4.816 -0.260 -2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.523 -0.465 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.428 -1.965 -4.297 1.00 0.00 H new ATOM 122 N LYS A 9 2.300 -1.903 -3.127 1.00 0.00 N ATOM 123 CA LYS A 9 0.967 -2.522 -3.211 1.00 0.00 C ATOM 124 C LYS A 9 -0.165 -1.554 -2.848 1.00 0.00 C ATOM 125 O LYS A 9 0.068 -0.506 -2.242 1.00 0.00 O ATOM 126 CB LYS A 9 0.910 -3.802 -2.353 1.00 0.00 C ATOM 127 CG LYS A 9 1.257 -3.595 -0.865 1.00 0.00 C ATOM 128 CD LYS A 9 0.221 -4.240 0.064 1.00 0.00 C ATOM 129 CE LYS A 9 0.728 -4.257 1.509 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.268 -4.880 2.413 1.00 0.00 N ATOM 0 H LYS A 9 2.376 -1.207 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 9 0.807 -2.794 -4.254 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.092 -4.226 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.597 -4.536 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.240 -4.018 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.319 -2.528 -0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.718 -3.689 0.009 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.013 -5.258 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.667 -4.807 1.562 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.936 -3.239 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.099 -4.880 3.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.156 -4.339 2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.447 -5.859 2.111 1.00 0.00 H new ATOM 144 N TRP A 10 -1.395 -1.937 -3.208 1.00 0.00 N ATOM 145 CA TRP A 10 -2.638 -1.279 -2.803 1.00 0.00 C ATOM 146 C TRP A 10 -3.157 -1.815 -1.462 1.00 0.00 C ATOM 147 O TRP A 10 -2.866 -2.943 -1.067 1.00 0.00 O ATOM 148 CB TRP A 10 -3.705 -1.471 -3.894 1.00 0.00 C ATOM 149 CG TRP A 10 -3.528 -0.613 -5.109 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.058 -1.016 -6.312 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.816 0.812 -5.251 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.011 0.065 -7.174 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.469 1.219 -6.571 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.326 1.802 -4.387 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.613 2.544 -7.010 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.502 3.131 -4.820 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.139 3.504 -6.127 1.00 0.00 C ATOM 0 H TRP A 10 -1.556 -2.743 -3.811 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.428 -0.217 -2.674 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.704 -2.516 -4.202 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.685 -1.267 -3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.765 -2.025 -6.561 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.679 0.015 -8.137 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.587 1.537 -3.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.324 2.823 -8.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.917 3.866 -4.146 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.264 4.526 -6.452 1.00 0.00 H new ATOM 168 N THR A 11 -3.981 -0.995 -0.809 1.00 0.00 N ATOM 169 CA THR A 11 -4.629 -1.242 0.485 1.00 0.00 C ATOM 170 C THR A 11 -6.066 -0.699 0.459 1.00 0.00 C ATOM 171 O THR A 11 -6.447 0.044 -0.454 1.00 0.00 O ATOM 172 CB THR A 11 -3.849 -0.574 1.650 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.571 -0.089 1.275 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.626 -1.548 2.806 1.00 0.00 C ATOM 0 H THR A 11 -4.231 -0.083 -1.191 1.00 0.00 H new ATOM 0 HA THR A 11 -4.638 -2.319 0.653 1.00 0.00 H new ATOM 0 HB THR A 11 -4.479 0.264 1.948 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.660 0.813 0.901 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.077 -1.047 3.603 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.589 -1.888 3.186 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.052 -2.405 2.454 1.00 0.00 H new ATOM 182 N GLU A 12 -6.852 -1.037 1.480 1.00 0.00 N ATOM 183 CA GLU A 12 -8.206 -0.545 1.785 1.00 0.00 C ATOM 184 C GLU A 12 -8.218 0.386 3.000 1.00 0.00 C ATOM 185 O GLU A 12 -7.493 0.099 3.975 1.00 0.00 O ATOM 186 CB GLU A 12 -9.224 -1.697 1.958 1.00 0.00 C ATOM 187 CG GLU A 12 -8.702 -2.977 2.641 1.00 0.00 C ATOM 188 CD GLU A 12 -7.741 -3.727 1.702 1.00 0.00 C ATOM 189 OE1 GLU A 12 -8.172 -4.036 0.563 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.544 -3.839 2.068 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.963 1.386 2.891 1.00 0.00 O ATOM 0 H GLU A 12 -6.539 -1.716 2.174 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.520 0.038 0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -10.069 -1.322 2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.605 -1.967 0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.189 -2.720 3.568 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.539 -3.623 2.908 1.00 0.00 H new TER 198 GLU A 12