USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 Single : A 2 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0678) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 23:sc= 0.753 USER MOD Single : A 8 ASN : amide:sc= -0.362 K(o=-0.36,f=-4.6!) USER MOD Single : A 10 GLN : amide:sc= -1.17 K(o=-1.2,f=-4.5!) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0358 (180deg=-0.266) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 4.649 5.973 0.749 1.00 1.85 N ATOM 28 CA LYS A 2 5.384 4.724 0.629 1.00 1.47 C ATOM 29 C LYS A 2 4.458 3.628 0.126 1.00 1.21 C ATOM 30 O LYS A 2 3.416 3.381 0.722 1.00 1.99 O ATOM 31 CB LYS A 2 5.978 4.333 1.987 1.00 2.41 C ATOM 32 CG LYS A 2 6.649 2.967 2.002 1.00 3.34 C ATOM 33 CD LYS A 2 7.137 2.600 3.397 1.00 4.07 C ATOM 34 CE LYS A 2 8.277 3.490 3.856 1.00 4.97 C ATOM 35 NZ LYS A 2 9.530 3.223 3.102 1.00 5.50 N ATOM 0 HA LYS A 2 6.198 4.855 -0.084 1.00 1.47 H new ATOM 0 HB2 LYS A 2 6.707 5.087 2.283 1.00 2.41 H new ATOM 0 HB3 LYS A 2 5.185 4.345 2.735 1.00 2.41 H new ATOM 0 HG2 LYS A 2 5.946 2.211 1.651 1.00 3.34 H new ATOM 0 HG3 LYS A 2 7.490 2.966 1.309 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.310 2.679 4.102 1.00 4.07 H new ATOM 0 HD3 LYS A 2 7.464 1.560 3.404 1.00 4.07 H new ATOM 0 HE2 LYS A 2 7.994 4.535 3.731 1.00 4.97 H new ATOM 0 HE3 LYS A 2 8.454 3.333 4.920 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 10.318 3.738 3.544 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 9.732 2.203 3.115 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 9.418 3.541 2.118 1.00 5.50 H new ATOM 49 N VAL A 3 4.826 2.994 -0.977 1.00 1.00 N ATOM 50 CA VAL A 3 4.043 1.892 -1.520 1.00 0.81 C ATOM 51 C VAL A 3 4.650 0.549 -1.100 1.00 0.68 C ATOM 52 O VAL A 3 5.632 0.087 -1.683 1.00 0.89 O ATOM 53 CB VAL A 3 3.932 1.971 -3.062 1.00 1.19 C ATOM 54 CG1 VAL A 3 2.988 3.091 -3.465 1.00 1.82 C ATOM 55 CG2 VAL A 3 5.295 2.181 -3.708 1.00 2.01 C ATOM 0 H VAL A 3 5.662 3.223 -1.515 1.00 1.00 H new ATOM 0 HA VAL A 3 3.036 1.973 -1.112 1.00 0.81 H new ATOM 0 HB VAL A 3 3.534 1.020 -3.416 1.00 1.19 H new ATOM 0 HG11 VAL A 3 2.919 3.135 -4.552 1.00 1.82 H new ATOM 0 HG12 VAL A 3 2.000 2.902 -3.046 1.00 1.82 H new ATOM 0 HG13 VAL A 3 3.367 4.040 -3.086 1.00 1.82 H new ATOM 0 HG21 VAL A 3 5.181 2.232 -4.791 1.00 2.01 H new ATOM 0 HG22 VAL A 3 5.730 3.112 -3.345 1.00 2.01 H new ATOM 0 HG23 VAL A 3 5.951 1.349 -3.451 1.00 2.01 H new ATOM 65 N PRO A 4 4.089 -0.084 -0.056 1.00 0.61 N ATOM 66 CA PRO A 4 4.597 -1.354 0.479 1.00 0.79 C ATOM 67 C PRO A 4 4.287 -2.541 -0.435 1.00 0.95 C ATOM 68 O PRO A 4 4.082 -2.366 -1.638 1.00 1.76 O ATOM 69 CB PRO A 4 3.866 -1.500 1.824 1.00 0.96 C ATOM 70 CG PRO A 4 3.195 -0.188 2.060 1.00 0.77 C ATOM 71 CD PRO A 4 2.928 0.381 0.704 1.00 0.75 C ATOM 0 HA PRO A 4 5.683 -1.347 0.571 1.00 0.79 H new ATOM 0 HB2 PRO A 4 3.139 -2.311 1.789 1.00 0.96 H new ATOM 0 HB3 PRO A 4 4.565 -1.733 2.627 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.268 -0.317 2.619 1.00 0.77 H new ATOM 0 HG3 PRO A 4 3.830 0.477 2.645 1.00 0.77 H new ATOM 0 HD2 PRO A 4 1.992 0.013 0.284 1.00 0.75 H new ATOM 0 HD3 PRO A 4 2.863 1.469 0.724 1.00 0.75 H new ATOM 79 N THR A 5 4.231 -3.743 0.131 1.00 1.01 N ATOM 80 CA THR A 5 4.020 -4.951 -0.662 1.00 1.21 C ATOM 81 C THR A 5 2.666 -4.932 -1.365 1.00 0.94 C ATOM 82 O THR A 5 2.473 -5.563 -2.402 1.00 1.74 O ATOM 83 CB THR A 5 4.161 -6.232 0.197 1.00 2.13 C ATOM 84 OG1 THR A 5 4.099 -7.399 -0.634 1.00 2.94 O ATOM 85 CG2 THR A 5 3.077 -6.312 1.264 1.00 2.63 C ATOM 0 H THR A 5 4.328 -3.907 1.133 1.00 1.01 H new ATOM 0 HA THR A 5 4.800 -4.966 -1.424 1.00 1.21 H new ATOM 0 HB THR A 5 5.130 -6.187 0.694 1.00 2.13 H new ATOM 0 HG1 THR A 5 4.191 -8.201 -0.079 1.00 2.94 H new ATOM 0 HG21 THR A 5 3.207 -7.223 1.847 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.150 -5.446 1.922 1.00 2.63 H new ATOM 0 HG23 THR A 5 2.097 -6.324 0.787 1.00 2.63 H new ATOM 93 N GLY A 6 1.754 -4.160 -0.821 1.00 0.93 N ATOM 94 CA GLY A 6 0.432 -4.034 -1.405 1.00 1.30 C ATOM 95 C GLY A 6 0.419 -3.084 -2.588 1.00 0.91 C ATOM 96 O GLY A 6 -0.644 -2.773 -3.126 1.00 1.67 O ATOM 0 H GLY A 6 1.900 -3.609 0.025 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.082 -5.016 -1.725 1.00 1.30 H new ATOM 0 HA3 GLY A 6 -0.266 -3.678 -0.647 1.00 1.30 H new ATOM 100 N SER A 7 1.613 -2.616 -2.975 1.00 0.94 N ATOM 101 CA SER A 7 1.815 -1.670 -4.085 1.00 1.39 C ATOM 102 C SER A 7 0.970 -0.402 -3.939 1.00 1.37 C ATOM 103 O SER A 7 0.828 0.375 -4.885 1.00 2.27 O ATOM 104 CB SER A 7 1.580 -2.345 -5.452 1.00 2.10 C ATOM 105 OG SER A 7 0.351 -3.056 -5.502 1.00 2.59 O ATOM 0 H SER A 7 2.483 -2.888 -2.518 1.00 0.94 H new ATOM 0 HA SER A 7 2.858 -1.358 -4.039 1.00 1.39 H new ATOM 0 HB2 SER A 7 1.590 -1.587 -6.235 1.00 2.10 H new ATOM 0 HB3 SER A 7 2.401 -3.030 -5.662 1.00 2.10 H new ATOM 0 HG SER A 7 -0.263 -2.695 -4.829 1.00 2.59 H new ATOM 111 N ASN A 8 0.446 -0.190 -2.738 1.00 0.84 N ATOM 112 CA ASN A 8 -0.376 0.972 -2.426 1.00 0.87 C ATOM 113 C ASN A 8 -0.827 0.888 -0.972 1.00 0.68 C ATOM 114 O ASN A 8 -1.478 -0.078 -0.574 1.00 0.88 O ATOM 115 CB ASN A 8 -1.601 1.044 -3.347 1.00 1.18 C ATOM 116 CG ASN A 8 -2.367 2.352 -3.225 1.00 2.01 C ATOM 117 OD1 ASN A 8 -2.372 2.999 -2.179 1.00 2.80 O ATOM 118 ND2 ASN A 8 -3.027 2.746 -4.299 1.00 2.52 N ATOM 0 H ASN A 8 0.580 -0.823 -1.949 1.00 0.84 H new ATOM 0 HA ASN A 8 0.217 1.873 -2.582 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -1.279 0.914 -4.380 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -2.271 0.216 -3.116 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -3.564 3.613 -4.278 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -3.000 2.183 -5.149 1.00 2.52 H new ATOM 125 N PRO A 9 -0.445 1.865 -0.150 1.00 0.87 N ATOM 126 CA PRO A 9 -0.865 1.935 1.253 1.00 0.93 C ATOM 127 C PRO A 9 -2.307 2.407 1.435 1.00 0.96 C ATOM 128 O PRO A 9 -2.555 3.415 2.095 1.00 1.45 O ATOM 129 CB PRO A 9 0.099 2.965 1.838 1.00 1.59 C ATOM 130 CG PRO A 9 0.386 3.869 0.696 1.00 2.06 C ATOM 131 CD PRO A 9 0.475 2.963 -0.497 1.00 1.44 C ATOM 0 HA PRO A 9 -0.838 0.955 1.729 1.00 0.93 H new ATOM 0 HB2 PRO A 9 -0.350 3.504 2.672 1.00 1.59 H new ATOM 0 HB3 PRO A 9 1.007 2.495 2.214 1.00 1.59 H new ATOM 0 HG2 PRO A 9 -0.402 4.611 0.571 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.317 4.415 0.848 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.171 3.470 -1.412 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.492 2.603 -0.655 1.00 1.44 H new ATOM 139 N GLN A 10 -3.264 1.693 0.855 1.00 1.00 N ATOM 140 CA GLN A 10 -4.661 1.985 1.142 1.00 1.62 C ATOM 141 C GLN A 10 -5.019 1.384 2.499 1.00 1.92 C ATOM 142 O GLN A 10 -5.959 1.819 3.162 1.00 2.47 O ATOM 143 CB GLN A 10 -5.610 1.458 0.051 1.00 2.07 C ATOM 144 CG GLN A 10 -5.765 -0.057 0.021 1.00 2.87 C ATOM 145 CD GLN A 10 -4.614 -0.757 -0.666 1.00 3.51 C ATOM 146 OE1 GLN A 10 -4.020 -0.221 -1.598 1.00 4.11 O ATOM 147 NE2 GLN A 10 -4.286 -1.955 -0.208 1.00 3.83 N ATOM 0 H GLN A 10 -3.105 0.927 0.200 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.786 3.068 1.162 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -6.593 1.908 0.195 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -5.246 1.792 -0.921 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -5.851 -0.428 1.042 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -6.694 -0.311 -0.489 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -4.806 -2.364 0.568 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -3.513 -2.469 -0.632 1.00 3.83 H new ATOM 156 N LYS A 11 -4.232 0.383 2.896 1.00 1.77 N ATOM 157 CA LYS A 11 -4.374 -0.280 4.189 1.00 2.28 C ATOM 158 C LYS A 11 -3.271 -1.323 4.339 1.00 2.91 C ATOM 159 O LYS A 11 -3.468 -2.393 4.914 1.00 3.43 O ATOM 160 CB LYS A 11 -5.761 -0.930 4.342 1.00 2.82 C ATOM 161 CG LYS A 11 -6.042 -2.065 3.364 1.00 3.38 C ATOM 162 CD LYS A 11 -7.460 -2.590 3.521 1.00 4.36 C ATOM 163 CE LYS A 11 -7.723 -3.784 2.618 1.00 5.17 C ATOM 164 NZ LYS A 11 -6.868 -4.947 2.971 1.00 6.02 N ATOM 0 H LYS A 11 -3.474 0.009 2.325 1.00 1.77 H new ATOM 0 HA LYS A 11 -4.282 0.467 4.977 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -5.859 -1.311 5.358 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -6.524 -0.162 4.215 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -5.893 -1.714 2.343 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -5.332 -2.875 3.529 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -7.629 -2.875 4.559 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -8.169 -1.796 3.289 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -8.772 -4.070 2.691 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -7.541 -3.502 1.581 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -7.233 -5.801 2.503 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -5.893 -4.769 2.656 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -6.879 -5.086 4.002 1.00 6.02 H new