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= 0.938 X(o=1.8,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.824 USER MOD Single : A 2 THR OG1 : rot 22:sc= 0.478 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -5.827 2.588 -1.379 1.00 0.00 N ATOM 26 CA THR A 2 -4.707 3.465 -1.005 1.00 0.00 C ATOM 27 C THR A 2 -3.397 2.806 -1.433 1.00 0.00 C ATOM 28 O THR A 2 -3.177 1.637 -1.125 1.00 0.00 O ATOM 29 CB THR A 2 -4.690 3.723 0.517 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.991 3.699 1.064 1.00 0.00 O ATOM 31 CG2 THR A 2 -4.110 5.101 0.835 1.00 0.00 C ATOM 0 HA THR A 2 -4.826 4.424 -1.508 1.00 0.00 H new ATOM 0 HB THR A 2 -4.079 2.930 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.588 3.201 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.110 5.256 1.914 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.088 5.161 0.460 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.717 5.870 0.358 1.00 0.00 H new ATOM 39 N TRP A 3 -2.550 3.498 -2.201 1.00 0.00 N ATOM 40 CA TRP A 3 -1.260 2.949 -2.629 1.00 0.00 C ATOM 41 C TRP A 3 -0.208 3.121 -1.528 1.00 0.00 C ATOM 42 O TRP A 3 -0.174 4.160 -0.869 1.00 0.00 O ATOM 43 CB TRP A 3 -0.807 3.646 -3.917 1.00 0.00 C ATOM 44 CG TRP A 3 0.505 3.175 -4.466 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.634 3.914 -4.527 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.843 1.883 -5.059 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.648 3.171 -5.101 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.206 1.919 -5.474 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.130 0.691 -5.306 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.823 0.840 -6.125 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.736 -0.399 -5.960 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.077 -0.323 -6.376 1.00 0.00 C ATOM 0 H TRP A 3 -2.735 4.442 -2.540 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.375 1.882 -2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.574 3.503 -4.678 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.741 4.717 -3.728 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.730 4.932 -4.180 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.602 3.506 -5.232 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.899 0.613 -4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.857 0.903 -6.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.167 -1.299 -6.143 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.533 -1.158 -6.888 1.00 0.00 H new ATOM 63 N ASN A 4 0.681 2.134 -1.369 1.00 0.00 N ATOM 64 CA ASN A 4 1.793 2.176 -0.425 1.00 0.00 C ATOM 65 C ASN A 4 3.149 2.112 -1.159 1.00 0.00 C ATOM 66 O ASN A 4 3.668 1.010 -1.371 1.00 0.00 O ATOM 67 CB ASN A 4 1.622 1.053 0.612 1.00 0.00 C ATOM 68 CG ASN A 4 2.658 1.182 1.719 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.860 2.244 2.283 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.375 0.131 2.051 1.00 0.00 N ATOM 0 H ASN A 4 0.643 1.268 -1.906 1.00 0.00 H new ATOM 0 HA ASN A 4 1.787 3.127 0.108 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.620 1.094 1.038 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.722 0.083 0.125 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.091 0.210 2.773 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.215 -0.763 1.586 1.00 0.00 H new ATOM 77 N PRO A 5 3.753 3.263 -1.535 1.00 0.00 N ATOM 78 CA PRO A 5 5.052 3.319 -2.215 1.00 0.00 C ATOM 79 C PRO A 5 6.182 2.570 -1.494 1.00 0.00 C ATOM 80 O PRO A 5 7.096 2.078 -2.149 1.00 0.00 O ATOM 81 CB PRO A 5 5.404 4.807 -2.337 1.00 0.00 C ATOM 82 CG PRO A 5 4.062 5.525 -2.242 1.00 0.00 C ATOM 83 CD PRO A 5 3.226 4.610 -1.350 1.00 0.00 C ATOM 0 HA PRO A 5 4.962 2.818 -3.179 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.080 5.122 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.903 5.021 -3.282 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.169 6.519 -1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.606 5.653 -3.224 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.297 4.915 -0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.172 4.656 -1.625 1.00 0.00 H new ATOM 91 N ALA A 6 6.110 2.460 -0.161 1.00 0.00 N ATOM 92 CA ALA A 6 7.091 1.760 0.666 1.00 0.00 C ATOM 93 C ALA A 6 7.179 0.247 0.388 1.00 0.00 C ATOM 94 O ALA A 6 8.244 -0.335 0.582 1.00 0.00 O ATOM 95 CB ALA A 6 6.742 2.020 2.136 1.00 0.00 C ATOM 0 H ALA A 6 5.348 2.867 0.382 1.00 0.00 H new ATOM 0 HA ALA A 6 8.078 2.151 0.417 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.460 1.508 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.778 3.091 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.739 1.646 2.344 1.00 0.00 H new ATOM 101 N THR A 7 6.089 -0.390 -0.072 1.00 0.00 N ATOM 102 CA THR A 7 6.056 -1.829 -0.405 1.00 0.00 C ATOM 103 C THR A 7 5.645 -2.122 -1.848 1.00 0.00 C ATOM 104 O THR A 7 5.913 -3.219 -2.332 1.00 0.00 O ATOM 105 CB THR A 7 5.115 -2.617 0.523 1.00 0.00 C ATOM 106 OG1 THR A 7 3.792 -2.119 0.446 1.00 0.00 O ATOM 107 CG2 THR A 7 5.561 -2.602 1.984 1.00 0.00 C ATOM 0 H THR A 7 5.197 0.081 -0.225 1.00 0.00 H new ATOM 0 HA THR A 7 7.087 -2.154 -0.266 1.00 0.00 H new ATOM 0 HB THR A 7 5.152 -3.648 0.170 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.212 -2.636 1.043 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.856 -3.175 2.586 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.553 -3.047 2.066 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.593 -1.574 2.344 1.00 0.00 H new ATOM 115 N GLY A 8 4.978 -1.184 -2.530 1.00 0.00 N ATOM 116 CA GLY A 8 4.507 -1.357 -3.901 1.00 0.00 C ATOM 117 C GLY A 8 3.215 -2.172 -4.003 1.00 0.00 C ATOM 118 O GLY A 8 3.111 -3.037 -4.871 1.00 0.00 O ATOM 0 H GLY A 8 4.749 -0.272 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.345 -0.376 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.285 -1.849 -4.485 1.00 0.00 H new ATOM 122 N LYS A 9 2.234 -1.911 -3.124 1.00 0.00 N ATOM 123 CA LYS A 9 0.910 -2.557 -3.128 1.00 0.00 C ATOM 124 C LYS A 9 -0.208 -1.573 -2.765 1.00 0.00 C ATOM 125 O LYS A 9 0.046 -0.488 -2.239 1.00 0.00 O ATOM 126 CB LYS A 9 0.926 -3.786 -2.189 1.00 0.00 C ATOM 127 CG LYS A 9 1.063 -5.098 -2.982 1.00 0.00 C ATOM 128 CD LYS A 9 1.548 -6.255 -2.100 1.00 0.00 C ATOM 129 CE LYS A 9 1.606 -7.555 -2.918 1.00 0.00 C ATOM 130 NZ LYS A 9 2.921 -8.230 -2.802 1.00 0.00 N ATOM 0 H LYS A 9 2.341 -1.229 -2.373 1.00 0.00 H new ATOM 0 HA LYS A 9 0.695 -2.899 -4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.753 -3.697 -1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.008 -3.809 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.100 -5.357 -3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.762 -4.952 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.534 -6.026 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.877 -6.381 -1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.821 -8.231 -2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.405 -7.333 -3.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.915 -9.102 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.669 -7.596 -3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.103 -8.467 -1.806 1.00 0.00 H new ATOM 144 N TRP A 10 -1.450 -1.981 -3.042 1.00 0.00 N ATOM 145 CA TRP A 10 -2.675 -1.278 -2.657 1.00 0.00 C ATOM 146 C TRP A 10 -3.238 -1.821 -1.332 1.00 0.00 C ATOM 147 O TRP A 10 -3.090 -3.002 -1.027 1.00 0.00 O ATOM 148 CB TRP A 10 -3.715 -1.421 -3.780 1.00 0.00 C ATOM 149 CG TRP A 10 -3.429 -0.638 -5.028 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.881 -1.114 -6.170 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.681 0.778 -5.273 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.759 -0.086 -7.089 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.240 1.106 -6.587 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.235 1.820 -4.507 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.335 2.406 -7.108 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.359 3.125 -5.020 1.00 0.00 C ATOM 157 CH2 TRP A 10 -3.903 3.420 -6.317 1.00 0.00 C ATOM 0 H TRP A 10 -1.635 -2.841 -3.559 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.441 -0.224 -2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.797 -2.475 -4.044 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.687 -1.113 -3.393 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.584 -2.139 -6.339 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.362 -0.196 -8.022 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.573 1.614 -3.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.977 2.624 -8.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.805 3.901 -4.416 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.989 4.424 -6.705 1.00 0.00 H new