USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 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 5 SER OG : rot 90:sc= 0.27 USER MOD Set 1.2: A 11 SER OG : rot 64:sc= 0.818 USER MOD Set 1.3: A 12 ASN : amide:sc= 0.373 K(o=1.5,f=-0.18) USER MOD Set 2.1: A 8 ASN : amide:sc= 0.263 K(o=1.5,f=-0.39) USER MOD Set 2.2: A 10 SER OG : rot 88:sc= 1.24 USER MOD Single : A 1 HIS : no HE2:sc= 0.752 K(o=0.75,f=-6.3!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.680 -3.192 -3.189 1.00 2.27 N ATOM 2 CA HIS A 1 -6.869 -2.619 -2.510 1.00 2.26 C ATOM 3 C HIS A 1 -6.684 -1.117 -2.351 1.00 1.76 C ATOM 4 O HIS A 1 -7.444 -0.327 -2.907 1.00 2.08 O ATOM 5 CB HIS A 1 -7.076 -3.275 -1.138 1.00 2.81 C ATOM 6 CG HIS A 1 -8.381 -2.927 -0.480 1.00 3.60 C ATOM 7 ND1 HIS A 1 -8.488 -2.036 0.566 1.00 4.28 N ATOM 8 CD2 HIS A 1 -9.638 -3.375 -0.715 1.00 4.28 C ATOM 9 CE1 HIS A 1 -9.746 -1.953 0.946 1.00 5.11 C ATOM 10 NE2 HIS A 1 -10.466 -2.753 0.186 1.00 5.12 N ATOM 0 H1 HIS A 1 -5.804 -4.219 -3.299 1.00 2.27 H new ATOM 0 H2 HIS A 1 -5.571 -2.754 -4.126 1.00 2.27 H new ATOM 0 H3 HIS A 1 -4.831 -3.005 -2.619 1.00 2.27 H new ATOM 0 HA HIS A 1 -7.753 -2.814 -3.117 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -7.017 -4.357 -1.253 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -6.259 -2.979 -0.479 1.00 2.81 H new ATOM 0 HD1 HIS A 1 -7.712 -1.520 0.982 1.00 4.28 H new ATOM 0 HD2 HIS A 1 -9.933 -4.088 -1.470 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -10.124 -1.334 1.746 1.00 5.11 H new ATOM 21 N GLU A 2 -5.665 -0.736 -1.595 1.00 1.24 N ATOM 22 CA GLU A 2 -5.285 0.649 -1.457 1.00 0.93 C ATOM 23 C GLU A 2 -4.402 1.046 -2.630 1.00 1.04 C ATOM 24 O GLU A 2 -4.291 0.293 -3.599 1.00 2.06 O ATOM 25 CB GLU A 2 -4.549 0.813 -0.134 1.00 0.96 C ATOM 26 CG GLU A 2 -5.422 1.365 0.976 1.00 1.86 C ATOM 27 CD GLU A 2 -6.697 0.576 1.148 1.00 2.49 C ATOM 28 OE1 GLU A 2 -6.626 -0.576 1.622 1.00 2.96 O ATOM 29 OE2 GLU A 2 -7.776 1.099 0.802 1.00 2.85 O ATOM 0 H GLU A 2 -5.083 -1.383 -1.063 1.00 1.24 H new ATOM 0 HA GLU A 2 -6.162 1.297 -1.459 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.150 -0.154 0.174 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -3.697 1.477 -0.280 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -4.864 1.358 1.912 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -5.667 2.405 0.759 1.00 1.86 H new ATOM 36 N VAL A 3 -3.780 2.211 -2.562 1.00 0.41 N ATOM 37 CA VAL A 3 -2.913 2.648 -3.646 1.00 0.51 C ATOM 38 C VAL A 3 -1.468 2.844 -3.156 1.00 0.36 C ATOM 39 O VAL A 3 -1.024 3.955 -2.851 1.00 0.47 O ATOM 40 CB VAL A 3 -3.470 3.917 -4.345 1.00 0.84 C ATOM 41 CG1 VAL A 3 -3.634 5.083 -3.377 1.00 1.85 C ATOM 42 CG2 VAL A 3 -2.598 4.303 -5.529 1.00 1.56 C ATOM 0 H VAL A 3 -3.856 2.863 -1.781 1.00 0.41 H new ATOM 0 HA VAL A 3 -2.894 1.858 -4.397 1.00 0.51 H new ATOM 0 HB VAL A 3 -4.466 3.674 -4.715 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -4.026 5.948 -3.912 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -4.327 4.802 -2.584 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.666 5.334 -2.942 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -3.005 5.195 -6.005 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -1.585 4.507 -5.183 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -2.578 3.484 -6.248 1.00 1.56 H new ATOM 52 N PRO A 4 -0.729 1.730 -3.038 1.00 0.22 N ATOM 53 CA PRO A 4 0.664 1.714 -2.633 1.00 0.10 C ATOM 54 C PRO A 4 1.601 1.531 -3.826 1.00 0.12 C ATOM 55 O PRO A 4 1.425 2.167 -4.864 1.00 0.23 O ATOM 56 CB PRO A 4 0.677 0.479 -1.739 1.00 0.29 C ATOM 57 CG PRO A 4 -0.299 -0.467 -2.377 1.00 0.42 C ATOM 58 CD PRO A 4 -1.201 0.359 -3.265 1.00 0.43 C ATOM 0 HA PRO A 4 1.003 2.635 -2.158 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.674 0.041 -1.684 1.00 0.29 H new ATOM 0 HB3 PRO A 4 0.380 0.726 -0.720 1.00 0.29 H new ATOM 0 HG2 PRO A 4 0.224 -1.226 -2.959 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -0.880 -0.991 -1.618 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.110 0.070 -4.312 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.250 0.244 -2.992 1.00 0.43 H new ATOM 66 N SER A 5 2.591 0.654 -3.684 1.00 0.13 N ATOM 67 CA SER A 5 3.446 0.295 -4.800 1.00 0.18 C ATOM 68 C SER A 5 3.016 -1.064 -5.337 1.00 0.18 C ATOM 69 O SER A 5 3.814 -1.811 -5.909 1.00 0.47 O ATOM 70 CB SER A 5 4.909 0.252 -4.355 1.00 0.37 C ATOM 71 OG SER A 5 5.244 1.405 -3.601 1.00 1.59 O ATOM 0 H SER A 5 2.817 0.183 -2.808 1.00 0.13 H new ATOM 0 HA SER A 5 3.352 1.043 -5.587 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.085 -0.642 -3.757 1.00 0.37 H new ATOM 0 HB3 SER A 5 5.557 0.183 -5.229 1.00 0.37 H new ATOM 0 HG SER A 5 5.074 1.235 -2.651 1.00 1.59 H new ATOM 77 N GLY A 6 1.745 -1.380 -5.137 1.00 0.16 N ATOM 78 CA GLY A 6 1.221 -2.670 -5.526 1.00 0.19 C ATOM 79 C GLY A 6 0.523 -3.380 -4.380 1.00 0.17 C ATOM 80 O GLY A 6 -0.705 -3.347 -4.286 1.00 0.25 O ATOM 0 H GLY A 6 1.061 -0.757 -4.707 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.520 -2.541 -6.351 1.00 0.19 H new ATOM 0 HA3 GLY A 6 2.035 -3.294 -5.894 1.00 0.19 H new ATOM 84 N PRO A 7 1.290 -4.022 -3.483 1.00 0.14 N ATOM 85 CA PRO A 7 0.745 -4.811 -2.365 1.00 0.21 C ATOM 86 C PRO A 7 -0.125 -4.007 -1.392 1.00 0.24 C ATOM 87 O PRO A 7 -1.353 -4.043 -1.470 1.00 0.42 O ATOM 88 CB PRO A 7 1.998 -5.331 -1.648 1.00 0.26 C ATOM 89 CG PRO A 7 3.097 -4.425 -2.091 1.00 0.22 C ATOM 90 CD PRO A 7 2.762 -4.049 -3.499 1.00 0.15 C ATOM 0 HA PRO A 7 0.077 -5.589 -2.735 1.00 0.21 H new ATOM 0 HB2 PRO A 7 1.874 -5.302 -0.565 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.207 -6.366 -1.918 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.159 -3.543 -1.454 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.064 -4.926 -2.038 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.182 -3.081 -3.771 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.146 -4.776 -4.215 1.00 0.15 H new ATOM 98 N ASN A 8 0.514 -3.276 -0.483 1.00 0.16 N ATOM 99 CA ASN A 8 -0.195 -2.576 0.589 1.00 0.24 C ATOM 100 C ASN A 8 0.544 -1.298 0.969 1.00 0.13 C ATOM 101 O ASN A 8 1.762 -1.213 0.808 1.00 0.24 O ATOM 102 CB ASN A 8 -0.351 -3.488 1.815 1.00 0.52 C ATOM 103 CG ASN A 8 0.952 -4.138 2.240 1.00 1.15 C ATOM 104 OD1 ASN A 8 1.724 -3.571 3.012 1.00 2.04 O ATOM 105 ND2 ASN A 8 1.191 -5.347 1.757 1.00 1.87 N ATOM 0 H ASN A 8 1.526 -3.151 -0.466 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.188 -2.308 0.228 1.00 0.24 H new ATOM 0 HB2 ASN A 8 -0.748 -2.905 2.646 1.00 0.52 H new ATOM 0 HB3 ASN A 8 -1.082 -4.265 1.592 1.00 0.52 H new ATOM 0 HD21 ASN A 8 2.041 -5.843 2.023 1.00 1.87 H new ATOM 0 HD22 ASN A 8 0.525 -5.782 1.119 1.00 1.87 H new ATOM 112 N PRO A 9 -0.189 -0.280 1.462 1.00 0.18 N ATOM 113 CA PRO A 9 0.370 1.052 1.737 1.00 0.28 C ATOM 114 C PRO A 9 1.265 1.104 2.973 1.00 0.34 C ATOM 115 O PRO A 9 1.088 1.946 3.851 1.00 0.82 O ATOM 116 CB PRO A 9 -0.869 1.928 1.933 1.00 0.37 C ATOM 117 CG PRO A 9 -1.940 0.996 2.382 1.00 0.39 C ATOM 118 CD PRO A 9 -1.630 -0.346 1.775 1.00 0.32 C ATOM 0 HA PRO A 9 1.022 1.375 0.926 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.688 2.706 2.675 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.147 2.430 1.006 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -1.966 0.932 3.470 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -2.920 1.349 2.060 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -1.850 -1.157 2.469 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.224 -0.524 0.879 1.00 0.32 H new ATOM 126 N SER A 10 2.231 0.204 3.028 1.00 0.94 N ATOM 127 CA SER A 10 3.254 0.245 4.056 1.00 1.08 C ATOM 128 C SER A 10 4.489 0.943 3.500 1.00 0.74 C ATOM 129 O SER A 10 5.405 1.310 4.235 1.00 0.85 O ATOM 130 CB SER A 10 3.594 -1.171 4.519 1.00 1.63 C ATOM 131 OG SER A 10 2.425 -1.861 4.929 1.00 2.03 O ATOM 0 H SER A 10 2.328 -0.568 2.368 1.00 0.94 H new ATOM 0 HA SER A 10 2.887 0.801 4.919 1.00 1.08 H new ATOM 0 HB2 SER A 10 4.079 -1.717 3.709 1.00 1.63 H new ATOM 0 HB3 SER A 10 4.305 -1.128 5.344 1.00 1.63 H new ATOM 0 HG SER A 10 2.021 -2.307 4.156 1.00 2.03 H new ATOM 137 N SER A 11 4.487 1.135 2.186 1.00 0.69 N ATOM 138 CA SER A 11 5.572 1.818 1.500 1.00 1.03 C ATOM 139 C SER A 11 5.173 3.251 1.182 1.00 1.58 C ATOM 140 O SER A 11 5.922 3.996 0.548 1.00 2.41 O ATOM 141 CB SER A 11 5.899 1.079 0.207 1.00 2.20 C ATOM 142 OG SER A 11 4.731 0.920 -0.586 1.00 2.99 O ATOM 0 H SER A 11 3.736 0.822 1.571 1.00 0.69 H new ATOM 0 HA SER A 11 6.449 1.832 2.147 1.00 1.03 H new ATOM 0 HB2 SER A 11 6.653 1.631 -0.353 1.00 2.20 H new ATOM 0 HB3 SER A 11 6.325 0.102 0.437 1.00 2.20 H new ATOM 0 HG SER A 11 4.395 1.801 -0.854 1.00 2.99 H new ATOM 148 N ASN A 12 3.980 3.622 1.613 1.00 2.18 N ATOM 149 CA ASN A 12 3.427 4.931 1.318 1.00 3.40 C ATOM 150 C ASN A 12 2.732 5.481 2.548 1.00 4.15 C ATOM 151 O ASN A 12 3.376 6.228 3.309 1.00 4.53 O ATOM 152 CB ASN A 12 2.439 4.848 0.150 1.00 4.29 C ATOM 153 CG ASN A 12 3.109 4.475 -1.159 1.00 4.67 C ATOM 154 OD1 ASN A 12 3.265 3.294 -1.481 1.00 4.87 O ATOM 155 ND2 ASN A 12 3.516 5.479 -1.917 1.00 5.23 N ATOM 156 OXT ASN A 12 1.557 5.137 2.769 1.00 4.76 O ATOM 0 H ASN A 12 3.370 3.027 2.174 1.00 2.18 H new ATOM 0 HA ASN A 12 4.240 5.599 1.034 1.00 3.40 H new ATOM 0 HB2 ASN A 12 1.670 4.112 0.382 1.00 4.29 H new ATOM 0 HB3 ASN A 12 1.937 5.809 0.035 1.00 4.29 H new ATOM 0 HD21 ASN A 12 3.979 5.292 -2.806 1.00 5.23 H new ATOM 0 HD22 ASN A 12 3.367 6.441 -1.613 1.00 5.23 H new TER 163 ASN A 12