USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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= 0.93 X(o=1.7,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.817 USER MOD Single : A 2 THR OG1 : rot -33:sc= 0.274 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.775 2.523 -1.095 1.00 0.00 N ATOM 26 CA THR A 2 -4.671 3.461 -0.830 1.00 0.00 C ATOM 27 C THR A 2 -3.330 2.823 -1.209 1.00 0.00 C ATOM 28 O THR A 2 -2.894 1.853 -0.589 1.00 0.00 O ATOM 29 CB THR A 2 -4.651 3.905 0.646 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.908 2.824 1.514 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.686 4.994 0.927 1.00 0.00 C ATOM 0 HA THR A 2 -4.831 4.347 -1.444 1.00 0.00 H new ATOM 0 HB THR A 2 -3.650 4.298 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.534 2.203 1.086 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.639 5.278 1.978 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.476 5.865 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.683 4.617 0.698 1.00 0.00 H new ATOM 39 N TRP A 3 -2.684 3.316 -2.272 1.00 0.00 N ATOM 40 CA TRP A 3 -1.375 2.819 -2.706 1.00 0.00 C ATOM 41 C TRP A 3 -0.309 3.063 -1.632 1.00 0.00 C ATOM 42 O TRP A 3 -0.263 4.144 -1.045 1.00 0.00 O ATOM 43 CB TRP A 3 -0.970 3.495 -4.020 1.00 0.00 C ATOM 44 CG TRP A 3 0.354 3.041 -4.559 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.495 3.758 -4.550 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.690 1.762 -5.177 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.521 3.014 -5.105 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.073 1.774 -5.519 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.040 0.600 -5.494 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.701 0.693 -6.152 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.573 -0.489 -6.143 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.937 -0.446 -6.471 1.00 0.00 C ATOM 0 H TRP A 3 -3.053 4.068 -2.853 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.452 1.743 -2.865 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.740 3.303 -4.767 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.937 4.574 -3.866 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.594 4.763 -4.167 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.484 3.339 -5.197 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.087 0.543 -5.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.753 0.733 -6.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.011 -1.364 -6.390 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.400 -1.286 -6.968 1.00 0.00 H new ATOM 63 N ASN A 4 0.572 2.080 -1.411 1.00 0.00 N ATOM 64 CA ASN A 4 1.673 2.166 -0.457 1.00 0.00 C ATOM 65 C ASN A 4 3.036 2.086 -1.175 1.00 0.00 C ATOM 66 O ASN A 4 3.556 0.981 -1.363 1.00 0.00 O ATOM 67 CB ASN A 4 1.501 1.078 0.614 1.00 0.00 C ATOM 68 CG ASN A 4 2.523 1.251 1.727 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.725 2.334 2.250 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.231 0.211 2.106 1.00 0.00 N ATOM 0 H ASN A 4 0.535 1.187 -1.902 1.00 0.00 H new ATOM 0 HA ASN A 4 1.653 3.135 0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.494 1.125 1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.614 0.093 0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.941 0.314 2.831 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.070 -0.700 1.675 1.00 0.00 H new ATOM 77 N PRO A 5 3.647 3.230 -1.558 1.00 0.00 N ATOM 78 CA PRO A 5 4.959 3.271 -2.210 1.00 0.00 C ATOM 79 C PRO A 5 6.070 2.540 -1.441 1.00 0.00 C ATOM 80 O PRO A 5 7.003 2.037 -2.060 1.00 0.00 O ATOM 81 CB PRO A 5 5.313 4.757 -2.359 1.00 0.00 C ATOM 82 CG PRO A 5 3.970 5.477 -2.297 1.00 0.00 C ATOM 83 CD PRO A 5 3.127 4.581 -1.394 1.00 0.00 C ATOM 0 HA PRO A 5 4.893 2.749 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.978 5.088 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.824 4.951 -3.302 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.071 6.481 -1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.525 5.582 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.197 4.901 -0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.074 4.629 -1.672 1.00 0.00 H new ATOM 91 N ALA A 6 5.961 2.457 -0.108 1.00 0.00 N ATOM 92 CA ALA A 6 6.927 1.788 0.760 1.00 0.00 C ATOM 93 C ALA A 6 7.019 0.266 0.537 1.00 0.00 C ATOM 94 O ALA A 6 8.072 -0.314 0.792 1.00 0.00 O ATOM 95 CB ALA A 6 6.553 2.094 2.214 1.00 0.00 C ATOM 0 H ALA A 6 5.179 2.864 0.404 1.00 0.00 H new ATOM 0 HA ALA A 6 7.916 2.174 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.261 1.604 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.584 3.171 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.548 1.724 2.417 1.00 0.00 H new ATOM 101 N THR A 7 5.944 -0.380 0.057 1.00 0.00 N ATOM 102 CA THR A 7 5.921 -1.823 -0.254 1.00 0.00 C ATOM 103 C THR A 7 5.586 -2.135 -1.712 1.00 0.00 C ATOM 104 O THR A 7 5.902 -3.229 -2.170 1.00 0.00 O ATOM 105 CB THR A 7 4.930 -2.594 0.632 1.00 0.00 C ATOM 106 OG1 THR A 7 3.625 -2.059 0.523 1.00 0.00 O ATOM 107 CG2 THR A 7 5.321 -2.611 2.108 1.00 0.00 C ATOM 0 H THR A 7 5.057 0.087 -0.129 1.00 0.00 H new ATOM 0 HA THR A 7 6.941 -2.150 -0.053 1.00 0.00 H new ATOM 0 HB THR A 7 4.955 -3.619 0.263 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.014 -2.568 1.095 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.578 -3.172 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.296 -3.084 2.221 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.368 -1.589 2.484 1.00 0.00 H new ATOM 115 N GLY A 8 4.956 -1.207 -2.443 1.00 0.00 N ATOM 116 CA GLY A 8 4.600 -1.388 -3.847 1.00 0.00 C ATOM 117 C GLY A 8 3.295 -2.160 -4.055 1.00 0.00 C ATOM 118 O GLY A 8 3.212 -2.962 -4.983 1.00 0.00 O ATOM 0 H GLY A 8 4.678 -0.300 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.513 -0.410 -4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.409 -1.915 -4.353 1.00 0.00 H new ATOM 122 N LYS A 9 2.278 -1.936 -3.205 1.00 0.00 N ATOM 123 CA LYS A 9 0.939 -2.524 -3.374 1.00 0.00 C ATOM 124 C LYS A 9 -0.185 -1.581 -2.931 1.00 0.00 C ATOM 125 O LYS A 9 0.059 -0.567 -2.276 1.00 0.00 O ATOM 126 CB LYS A 9 0.888 -3.905 -2.694 1.00 0.00 C ATOM 127 CG LYS A 9 0.945 -3.897 -1.153 1.00 0.00 C ATOM 128 CD LYS A 9 1.860 -5.016 -0.618 1.00 0.00 C ATOM 129 CE LYS A 9 1.449 -5.493 0.782 1.00 0.00 C ATOM 130 NZ LYS A 9 0.588 -6.698 0.708 1.00 0.00 N ATOM 0 H LYS A 9 2.362 -1.341 -2.381 1.00 0.00 H new ATOM 0 HA LYS A 9 0.759 -2.673 -4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.029 -4.407 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.720 -4.503 -3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.309 -2.930 -0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.060 -4.023 -0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.837 -5.860 -1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.889 -4.657 -0.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.340 -5.715 1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.917 -4.694 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.326 -6.997 1.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.273 -6.477 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.106 -7.466 0.235 1.00 0.00 H new ATOM 144 N TRP A 10 -1.422 -1.928 -3.297 1.00 0.00 N ATOM 145 CA TRP A 10 -2.635 -1.255 -2.833 1.00 0.00 C ATOM 146 C TRP A 10 -3.057 -1.780 -1.455 1.00 0.00 C ATOM 147 O TRP A 10 -3.028 -2.982 -1.195 1.00 0.00 O ATOM 148 CB TRP A 10 -3.765 -1.427 -3.860 1.00 0.00 C ATOM 149 CG TRP A 10 -3.625 -0.575 -5.087 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.132 -0.970 -6.284 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.965 0.836 -5.246 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.118 0.104 -7.156 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.620 1.245 -6.567 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.528 1.813 -4.400 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.808 2.561 -7.019 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.746 3.132 -4.846 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.378 3.508 -6.151 1.00 0.00 C ATOM 0 H TRP A 10 -1.610 -2.700 -3.937 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.424 -0.190 -2.732 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.808 -2.473 -4.162 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.715 -1.195 -3.378 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.800 -1.970 -6.522 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.778 0.057 -8.117 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.798 1.545 -3.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.518 2.842 -8.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.197 3.856 -4.184 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.533 4.523 -6.485 1.00 0.00 H new