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= 1.14 X(o=2.1,f=1.9) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.98 USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.126 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.819 2.755 -0.761 1.00 0.00 N ATOM 26 CA THR A 2 -4.721 3.713 -0.955 1.00 0.00 C ATOM 27 C THR A 2 -3.474 2.948 -1.422 1.00 0.00 C ATOM 28 O THR A 2 -3.235 1.826 -0.977 1.00 0.00 O ATOM 29 CB THR A 2 -4.440 4.477 0.354 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.620 5.091 0.822 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.414 5.596 0.173 1.00 0.00 C ATOM 0 HA THR A 2 -4.998 4.446 -1.713 1.00 0.00 H new ATOM 0 HB THR A 2 -4.056 3.736 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.387 4.512 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.254 6.101 1.126 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.472 5.173 -0.176 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.783 6.313 -0.560 1.00 0.00 H new ATOM 39 N TRP A 3 -2.684 3.515 -2.340 1.00 0.00 N ATOM 40 CA TRP A 3 -1.409 2.923 -2.761 1.00 0.00 C ATOM 41 C TRP A 3 -0.347 3.088 -1.665 1.00 0.00 C ATOM 42 O TRP A 3 -0.289 4.135 -1.023 1.00 0.00 O ATOM 43 CB TRP A 3 -0.945 3.586 -4.062 1.00 0.00 C ATOM 44 CG TRP A 3 0.381 3.106 -4.572 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.526 3.823 -4.569 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.723 1.815 -5.160 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.553 3.064 -5.098 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.109 1.820 -5.493 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.005 0.646 -5.462 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.739 0.725 -6.105 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.610 -0.454 -6.089 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.978 -0.416 -6.410 1.00 0.00 C ATOM 0 H TRP A 3 -2.908 4.392 -2.810 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.551 1.856 -2.933 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.699 3.413 -4.830 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.890 4.663 -3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.624 4.836 -4.208 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.518 3.384 -5.185 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.053 0.594 -5.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.793 0.759 -6.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.027 -1.332 -6.325 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.444 -1.263 -6.891 1.00 0.00 H new ATOM 63 N ASN A 4 0.528 2.089 -1.487 1.00 0.00 N ATOM 64 CA ASN A 4 1.607 2.111 -0.502 1.00 0.00 C ATOM 65 C ASN A 4 2.990 2.047 -1.187 1.00 0.00 C ATOM 66 O ASN A 4 3.521 0.946 -1.383 1.00 0.00 O ATOM 67 CB ASN A 4 1.380 0.985 0.518 1.00 0.00 C ATOM 68 CG ASN A 4 2.278 1.158 1.732 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.289 2.195 2.373 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.081 0.177 2.081 1.00 0.00 N ATOM 0 H ASN A 4 0.501 1.230 -2.036 1.00 0.00 H new ATOM 0 HA ASN A 4 1.596 3.056 0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.336 0.979 0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.578 0.021 0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.704 0.288 2.881 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.080 -0.695 1.552 1.00 0.00 H new ATOM 77 N PRO A 5 3.601 3.201 -1.542 1.00 0.00 N ATOM 78 CA PRO A 5 4.911 3.262 -2.199 1.00 0.00 C ATOM 79 C PRO A 5 6.028 2.520 -1.454 1.00 0.00 C ATOM 80 O PRO A 5 6.948 2.014 -2.088 1.00 0.00 O ATOM 81 CB PRO A 5 5.260 4.752 -2.316 1.00 0.00 C ATOM 82 CG PRO A 5 3.921 5.472 -2.216 1.00 0.00 C ATOM 83 CD PRO A 5 3.078 4.547 -1.343 1.00 0.00 C ATOM 0 HA PRO A 5 4.841 2.760 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.937 5.064 -1.521 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.757 4.969 -3.262 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.029 6.459 -1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.470 5.617 -3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.143 4.837 -0.294 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.026 4.600 -1.624 1.00 0.00 H new ATOM 91 N ALA A 6 5.936 2.436 -0.120 1.00 0.00 N ATOM 92 CA ALA A 6 6.911 1.768 0.738 1.00 0.00 C ATOM 93 C ALA A 6 7.022 0.251 0.489 1.00 0.00 C ATOM 94 O ALA A 6 8.096 -0.313 0.685 1.00 0.00 O ATOM 95 CB ALA A 6 6.528 2.047 2.195 1.00 0.00 C ATOM 0 H ALA A 6 5.159 2.843 0.401 1.00 0.00 H new ATOM 0 HA ALA A 6 7.897 2.170 0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.241 1.559 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.542 3.122 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.528 1.659 2.389 1.00 0.00 H new ATOM 101 N THR A 7 5.935 -0.405 0.052 1.00 0.00 N ATOM 102 CA THR A 7 5.908 -1.851 -0.249 1.00 0.00 C ATOM 103 C THR A 7 5.588 -2.168 -1.708 1.00 0.00 C ATOM 104 O THR A 7 5.891 -3.271 -2.157 1.00 0.00 O ATOM 105 CB THR A 7 4.892 -2.602 0.629 1.00 0.00 C ATOM 106 OG1 THR A 7 3.595 -2.055 0.481 1.00 0.00 O ATOM 107 CG2 THR A 7 5.260 -2.592 2.111 1.00 0.00 C ATOM 0 H THR A 7 5.039 0.056 -0.105 1.00 0.00 H new ATOM 0 HA THR A 7 6.922 -2.188 -0.033 1.00 0.00 H new ATOM 0 HB THR A 7 4.910 -3.635 0.283 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.965 -2.548 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.505 -3.137 2.677 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.231 -3.068 2.248 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.307 -1.563 2.467 1.00 0.00 H new ATOM 115 N GLY A 8 4.959 -1.245 -2.445 1.00 0.00 N ATOM 116 CA GLY A 8 4.601 -1.441 -3.848 1.00 0.00 C ATOM 117 C GLY A 8 3.311 -2.241 -4.055 1.00 0.00 C ATOM 118 O GLY A 8 3.237 -3.034 -4.992 1.00 0.00 O ATOM 0 H GLY A 8 4.683 -0.334 -2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.493 -0.467 -4.324 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.420 -1.954 -4.353 1.00 0.00 H new ATOM 122 N LYS A 9 2.293 -2.040 -3.202 1.00 0.00 N ATOM 123 CA LYS A 9 0.933 -2.574 -3.392 1.00 0.00 C ATOM 124 C LYS A 9 -0.135 -1.561 -2.969 1.00 0.00 C ATOM 125 O LYS A 9 0.149 -0.598 -2.258 1.00 0.00 O ATOM 126 CB LYS A 9 0.743 -3.908 -2.638 1.00 0.00 C ATOM 127 CG LYS A 9 1.431 -5.095 -3.332 1.00 0.00 C ATOM 128 CD LYS A 9 0.817 -6.432 -2.888 1.00 0.00 C ATOM 129 CE LYS A 9 1.712 -7.615 -3.281 1.00 0.00 C ATOM 130 NZ LYS A 9 2.644 -7.977 -2.187 1.00 0.00 N ATOM 0 H LYS A 9 2.393 -1.493 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 9 0.810 -2.765 -4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.138 -3.807 -1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.323 -4.117 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.338 -4.991 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.496 -5.087 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.671 -6.427 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.167 -6.551 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.091 -8.475 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.280 -7.361 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.234 -8.780 -2.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.253 -7.163 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.100 -8.243 -1.341 1.00 0.00 H new ATOM 144 N TRP A 10 -1.379 -1.812 -3.385 1.00 0.00 N ATOM 145 CA TRP A 10 -2.570 -1.177 -2.823 1.00 0.00 C ATOM 146 C TRP A 10 -2.894 -1.778 -1.448 1.00 0.00 C ATOM 147 O TRP A 10 -2.733 -2.977 -1.228 1.00 0.00 O ATOM 148 CB TRP A 10 -3.747 -1.334 -3.800 1.00 0.00 C ATOM 149 CG TRP A 10 -3.687 -0.413 -4.983 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.146 -0.693 -6.191 1.00 0.00 C ATOM 151 CD2 TRP A 10 -4.155 0.968 -5.068 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.204 0.431 -6.996 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.814 1.486 -6.351 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.833 1.833 -4.185 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -4.105 2.807 -6.728 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -5.158 3.150 -4.561 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.782 3.642 -5.823 1.00 0.00 C ATOM 0 H TRP A 10 -1.588 -2.473 -4.133 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.384 -0.112 -2.681 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.775 -2.364 -4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.678 -1.157 -3.262 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.732 -1.647 -6.482 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.841 0.474 -7.948 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.108 1.479 -3.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.813 3.176 -7.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.699 3.786 -3.876 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.013 4.661 -6.097 1.00 0.00 H new