USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 1 ALA N :NH3+ -164:sc= 1.29 (180deg=0) USER MOD Set 1.2: A 3 GLN : amide:sc= 0.934 K(o=2.2,f=-17!) USER MOD Single : A 5 THR OG1 : rot -32:sc= 0.0164 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.647 K(o=-0.65,f=-0.043) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.505 1.617 1.490 1.00 1.56 N ATOM 2 CA ALA A 1 9.327 0.454 1.088 1.00 1.52 C ATOM 3 C ALA A 1 8.723 -0.242 -0.126 1.00 1.41 C ATOM 4 O ALA A 1 9.248 -0.138 -1.235 1.00 1.82 O ATOM 5 CB ALA A 1 9.471 -0.520 2.249 1.00 1.85 C ATOM 0 H1 ALA A 1 9.056 2.228 2.127 1.00 1.56 H new ATOM 0 H2 ALA A 1 8.230 2.157 0.645 1.00 1.56 H new ATOM 0 H3 ALA A 1 7.651 1.285 1.982 1.00 1.56 H new ATOM 0 HA ALA A 1 10.319 0.813 0.813 1.00 1.52 H new ATOM 0 HB1 ALA A 1 10.078 -1.370 1.938 1.00 1.85 H new ATOM 0 HB2 ALA A 1 9.953 -0.018 3.088 1.00 1.85 H new ATOM 0 HB3 ALA A 1 8.485 -0.871 2.554 1.00 1.85 H new ATOM 13 N PHE A 2 7.619 -0.949 0.081 1.00 1.39 N ATOM 14 CA PHE A 2 6.921 -1.617 -1.010 1.00 1.50 C ATOM 15 C PHE A 2 5.441 -1.262 -0.972 1.00 1.32 C ATOM 16 O PHE A 2 4.589 -2.012 -1.453 1.00 1.65 O ATOM 17 CB PHE A 2 7.097 -3.138 -0.925 1.00 1.72 C ATOM 18 CG PHE A 2 8.523 -3.594 -1.063 1.00 1.94 C ATOM 19 CD1 PHE A 2 9.149 -3.585 -2.298 1.00 2.24 C ATOM 20 CD2 PHE A 2 9.236 -4.030 0.043 1.00 2.29 C ATOM 21 CE1 PHE A 2 10.458 -4.005 -2.428 1.00 2.82 C ATOM 22 CE2 PHE A 2 10.545 -4.450 -0.082 1.00 2.71 C ATOM 23 CZ PHE A 2 11.158 -4.436 -1.318 1.00 2.97 C ATOM 0 H PHE A 2 7.187 -1.075 0.996 1.00 1.39 H new ATOM 0 HA PHE A 2 7.351 -1.276 -1.952 1.00 1.50 H new ATOM 0 HB2 PHE A 2 6.705 -3.487 0.030 1.00 1.72 H new ATOM 0 HB3 PHE A 2 6.498 -3.608 -1.706 1.00 1.72 H new ATOM 0 HD1 PHE A 2 8.608 -3.246 -3.169 1.00 2.24 H new ATOM 0 HD2 PHE A 2 8.762 -4.041 1.013 1.00 2.29 H new ATOM 0 HE1 PHE A 2 10.934 -3.996 -3.397 1.00 2.82 H new ATOM 0 HE2 PHE A 2 11.089 -4.789 0.787 1.00 2.71 H new ATOM 0 HZ PHE A 2 12.183 -4.761 -1.417 1.00 2.97 H new ATOM 33 N GLN A 3 5.145 -0.113 -0.390 1.00 1.01 N ATOM 34 CA GLN A 3 3.781 0.363 -0.273 1.00 1.01 C ATOM 35 C GLN A 3 3.700 1.807 -0.752 1.00 0.79 C ATOM 36 O GLN A 3 4.655 2.567 -0.600 1.00 0.69 O ATOM 37 CB GLN A 3 3.288 0.265 1.183 1.00 1.10 C ATOM 38 CG GLN A 3 3.741 1.410 2.093 1.00 1.04 C ATOM 39 CD GLN A 3 5.157 1.263 2.631 1.00 1.51 C ATOM 40 OE1 GLN A 3 6.032 0.690 1.987 1.00 2.06 O ATOM 41 NE2 GLN A 3 5.389 1.786 3.822 1.00 2.12 N ATOM 0 H GLN A 3 5.842 0.513 0.013 1.00 1.01 H new ATOM 0 HA GLN A 3 3.141 -0.264 -0.893 1.00 1.01 H new ATOM 0 HB2 GLN A 3 2.199 0.230 1.181 1.00 1.10 H new ATOM 0 HB3 GLN A 3 3.636 -0.677 1.607 1.00 1.10 H new ATOM 0 HG2 GLN A 3 3.671 2.347 1.540 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.052 1.484 2.934 1.00 1.04 H new ATOM 0 HE21 GLN A 3 4.638 2.255 4.328 1.00 2.12 H new ATOM 0 HE22 GLN A 3 6.319 1.721 4.235 1.00 2.12 H new ATOM 65 N THR A 5 3.051 4.594 0.278 1.00 0.94 N ATOM 66 CA THR A 5 2.994 5.419 1.492 1.00 1.16 C ATOM 67 C THR A 5 1.759 5.118 2.328 1.00 1.27 C ATOM 68 O THR A 5 1.266 5.968 3.074 1.00 2.15 O ATOM 69 CB THR A 5 3.085 6.940 1.202 1.00 1.66 C ATOM 70 OG1 THR A 5 2.015 7.370 0.349 1.00 1.97 O ATOM 71 CG2 THR A 5 4.416 7.286 0.555 1.00 1.90 C ATOM 0 HA THR A 5 3.879 5.145 2.067 1.00 1.16 H new ATOM 0 HB THR A 5 3.004 7.459 2.157 1.00 1.66 H new ATOM 0 HG1 THR A 5 1.778 6.647 -0.268 1.00 1.97 H new ATOM 0 HG21 THR A 5 4.458 8.358 0.360 1.00 1.90 H new ATOM 0 HG22 THR A 5 5.230 7.006 1.224 1.00 1.90 H new ATOM 0 HG23 THR A 5 4.516 6.742 -0.384 1.00 1.90 H new ATOM 79 N THR A 6 1.291 3.887 2.210 1.00 1.06 N ATOM 80 CA THR A 6 0.132 3.409 2.947 1.00 1.26 C ATOM 81 C THR A 6 -0.212 1.979 2.517 1.00 0.96 C ATOM 82 O THR A 6 -0.717 1.746 1.416 1.00 1.13 O ATOM 83 CB THR A 6 -1.101 4.343 2.778 1.00 1.84 C ATOM 84 OG1 THR A 6 -2.250 3.774 3.411 1.00 2.43 O ATOM 85 CG2 THR A 6 -1.414 4.619 1.314 1.00 2.19 C ATOM 0 H THR A 6 1.707 3.186 1.596 1.00 1.06 H new ATOM 0 HA THR A 6 0.392 3.414 4.006 1.00 1.26 H new ATOM 0 HB THR A 6 -0.850 5.291 3.254 1.00 1.84 H new ATOM 0 HG1 THR A 6 -3.017 4.374 3.297 1.00 2.43 H new ATOM 0 HG21 THR A 6 -2.282 5.275 1.245 1.00 2.19 H new ATOM 0 HG22 THR A 6 -0.557 5.100 0.843 1.00 2.19 H new ATOM 0 HG23 THR A 6 -1.628 3.680 0.804 1.00 2.19 H new ATOM 93 N PRO A 7 0.133 0.988 3.350 1.00 0.81 N ATOM 94 CA PRO A 7 -0.215 -0.407 3.107 1.00 0.78 C ATOM 95 C PRO A 7 -1.645 -0.727 3.537 1.00 0.74 C ATOM 96 O PRO A 7 -2.420 0.169 3.875 1.00 1.23 O ATOM 97 CB PRO A 7 0.786 -1.193 3.967 1.00 1.12 C ATOM 98 CG PRO A 7 1.670 -0.174 4.610 1.00 1.14 C ATOM 99 CD PRO A 7 0.919 1.126 4.575 1.00 1.10 C ATOM 0 HA PRO A 7 -0.167 -0.655 2.047 1.00 0.78 H new ATOM 0 HB2 PRO A 7 0.269 -1.790 4.718 1.00 1.12 H new ATOM 0 HB3 PRO A 7 1.367 -1.883 3.356 1.00 1.12 H new ATOM 0 HG2 PRO A 7 1.907 -0.458 5.635 1.00 1.14 H new ATOM 0 HG3 PRO A 7 2.617 -0.090 4.076 1.00 1.14 H new ATOM 0 HD2 PRO A 7 0.287 1.256 5.453 1.00 1.10 H new ATOM 0 HD3 PRO A 7 1.590 1.984 4.535 1.00 1.10 H new ATOM 107 N GLY A 8 -1.986 -2.009 3.516 1.00 0.74 N ATOM 108 CA GLY A 8 -3.310 -2.437 3.925 1.00 0.79 C ATOM 109 C GLY A 8 -4.297 -2.470 2.773 1.00 0.74 C ATOM 110 O GLY A 8 -5.456 -2.840 2.956 1.00 1.17 O ATOM 0 H GLY A 8 -1.366 -2.764 3.222 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.245 -3.430 4.371 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -3.682 -1.764 4.698 1.00 0.79 H new ATOM 114 N ASN A 9 -3.827 -2.082 1.588 1.00 1.05 N ATOM 115 CA ASN A 9 -4.643 -2.082 0.373 1.00 1.38 C ATOM 116 C ASN A 9 -5.846 -1.156 0.534 1.00 1.13 C ATOM 117 O ASN A 9 -6.984 -1.606 0.676 1.00 1.89 O ATOM 118 CB ASN A 9 -5.104 -3.507 0.024 1.00 2.39 C ATOM 119 CG ASN A 9 -5.773 -3.598 -1.339 1.00 3.21 C ATOM 120 OD1 ASN A 9 -6.984 -3.423 -1.467 1.00 3.66 O ATOM 121 ND2 ASN A 9 -4.991 -3.899 -2.363 1.00 3.96 N ATOM 0 H ASN A 9 -2.871 -1.759 1.443 1.00 1.05 H new ATOM 0 HA ASN A 9 -4.029 -1.711 -0.448 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -4.244 -4.177 0.046 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -5.799 -3.855 0.788 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -5.388 -3.993 -3.298 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -3.991 -4.037 -2.218 1.00 3.96 H new ATOM 128 N SER A 10 -5.584 0.141 0.532 1.00 0.88 N ATOM 129 CA SER A 10 -6.646 1.127 0.668 1.00 1.64 C ATOM 130 C SER A 10 -6.799 1.974 -0.605 1.00 1.50 C ATOM 131 O SER A 10 -7.895 2.049 -1.157 1.00 2.03 O ATOM 132 CB SER A 10 -6.408 2.013 1.899 1.00 2.42 C ATOM 133 OG SER A 10 -6.224 1.223 3.063 1.00 2.86 O ATOM 0 H SER A 10 -4.648 0.536 0.438 1.00 0.88 H new ATOM 0 HA SER A 10 -7.583 0.589 0.811 1.00 1.64 H new ATOM 0 HB2 SER A 10 -5.531 2.639 1.737 1.00 2.42 H new ATOM 0 HB3 SER A 10 -7.256 2.683 2.040 1.00 2.42 H new ATOM 0 HG SER A 10 -6.072 1.808 3.835 1.00 2.86 H new ATOM 154 N GLY A 12 -5.575 1.404 -3.549 1.00 1.50 N ATOM 155 CA GLY A 12 -5.274 0.600 -4.714 1.00 1.81 C ATOM 156 C GLY A 12 -4.518 -0.663 -4.360 1.00 1.34 C ATOM 157 O GLY A 12 -4.987 -1.768 -4.625 1.00 1.56 O ATOM 0 HA2 GLY A 12 -6.202 0.335 -5.220 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -4.685 1.189 -5.417 1.00 1.81 H new ATOM 161 N VAL A 13 -3.355 -0.503 -3.743 1.00 1.06 N ATOM 162 CA VAL A 13 -2.529 -1.639 -3.365 1.00 0.94 C ATOM 163 C VAL A 13 -1.858 -1.375 -2.014 1.00 0.94 C ATOM 164 O VAL A 13 -1.834 -0.235 -1.542 1.00 1.85 O ATOM 165 CB VAL A 13 -1.459 -1.933 -4.451 1.00 1.42 C ATOM 166 CG1 VAL A 13 -0.368 -0.873 -4.452 1.00 2.01 C ATOM 167 CG2 VAL A 13 -0.864 -3.325 -4.280 1.00 1.99 C ATOM 0 H VAL A 13 -2.963 0.405 -3.494 1.00 1.06 H new ATOM 0 HA VAL A 13 -3.171 -2.516 -3.277 1.00 0.94 H new ATOM 0 HB VAL A 13 -1.959 -1.900 -5.419 1.00 1.42 H new ATOM 0 HG11 VAL A 13 0.366 -1.107 -5.223 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -0.809 0.103 -4.655 1.00 2.01 H new ATOM 0 HG13 VAL A 13 0.122 -0.854 -3.479 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -0.118 -3.500 -5.056 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -0.393 -3.401 -3.300 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -1.654 -4.071 -4.362 1.00 1.99 H new ATOM 177 N GLY A 14 -1.348 -2.426 -1.386 1.00 0.93 N ATOM 178 CA GLY A 14 -0.672 -2.282 -0.117 1.00 1.12 C ATOM 179 C GLY A 14 -0.904 -3.485 0.773 1.00 1.65 C ATOM 180 O GLY A 14 -1.932 -4.144 0.664 1.00 2.10 O ATOM 0 H GLY A 14 -1.393 -3.382 -1.738 1.00 0.93 H new ATOM 0 HA2 GLY A 14 0.397 -2.153 -0.285 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -1.026 -1.382 0.386 1.00 1.12 H new ATOM 184 N HIS A 15 0.031 -3.766 1.662 1.00 1.91 N ATOM 185 CA HIS A 15 -0.083 -4.924 2.536 1.00 2.63 C ATOM 186 C HIS A 15 0.713 -4.690 3.807 1.00 2.88 C ATOM 187 O HIS A 15 1.927 -4.976 3.814 1.00 3.11 O ATOM 188 CB HIS A 15 0.413 -6.185 1.822 1.00 3.38 C ATOM 189 CG HIS A 15 0.124 -7.455 2.563 1.00 4.23 C ATOM 190 ND1 HIS A 15 0.991 -8.009 3.479 1.00 4.85 N ATOM 191 CD2 HIS A 15 -0.946 -8.280 2.516 1.00 4.97 C ATOM 192 CE1 HIS A 15 0.469 -9.119 3.960 1.00 5.75 C ATOM 193 NE2 HIS A 15 -0.707 -9.308 3.392 1.00 5.86 N ATOM 194 OXT HIS A 15 0.128 -4.188 4.783 1.00 3.39 O ATOM 0 H HIS A 15 0.876 -3.212 1.799 1.00 1.91 H new ATOM 0 HA HIS A 15 -1.132 -5.067 2.796 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -0.049 -6.238 0.836 1.00 3.38 H new ATOM 0 HB3 HIS A 15 1.489 -6.103 1.666 1.00 3.38 H new ATOM 0 HD2 HIS A 15 -1.826 -8.153 1.903 1.00 4.97 H new ATOM 0 HE1 HIS A 15 0.926 -9.765 4.695 1.00 5.75 H new ATOM 0 HE2 HIS A 15 -1.335 -10.090 3.575 1.00 5.86 H new