USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 8 ASN : amide:sc= -0.838 K(o=-0.84,f=-0.1) USER MOD Set 1.2: A 12 ASN : amide:sc= 0 K(o=-0.84,f=-0.12) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -10:sc= -0.347 USER MOD Single : A 11 SER OG : rot -173:sc= 0.943 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.741 -4.184 0.444 1.00 3.20 N ATOM 2 CA HIS A 1 -6.773 -4.047 -0.666 1.00 2.79 C ATOM 3 C HIS A 1 -7.062 -2.768 -1.443 1.00 2.15 C ATOM 4 O HIS A 1 -7.551 -2.811 -2.574 1.00 2.66 O ATOM 5 CB HIS A 1 -6.862 -5.268 -1.594 1.00 3.59 C ATOM 6 CG HIS A 1 -5.763 -5.365 -2.612 1.00 4.44 C ATOM 7 ND1 HIS A 1 -5.889 -4.905 -3.905 1.00 5.02 N ATOM 8 CD2 HIS A 1 -4.521 -5.897 -2.525 1.00 5.19 C ATOM 9 CE1 HIS A 1 -4.774 -5.151 -4.569 1.00 5.90 C ATOM 10 NE2 HIS A 1 -3.928 -5.752 -3.755 1.00 6.01 N ATOM 0 H1 HIS A 1 -7.542 -5.057 0.973 1.00 3.20 H new ATOM 0 H2 HIS A 1 -7.656 -3.367 1.081 1.00 3.20 H new ATOM 0 H3 HIS A 1 -8.706 -4.225 0.060 1.00 3.20 H new ATOM 0 HA HIS A 1 -5.763 -3.993 -0.259 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -6.855 -6.172 -0.984 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -7.819 -5.242 -2.114 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -4.079 -6.351 -1.651 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -4.587 -4.902 -5.603 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -2.987 -6.059 -3.999 1.00 6.01 H new ATOM 21 N GLU A 2 -6.789 -1.628 -0.824 1.00 1.36 N ATOM 22 CA GLU A 2 -6.996 -0.346 -1.476 1.00 0.94 C ATOM 23 C GLU A 2 -5.685 0.436 -1.540 1.00 0.89 C ATOM 24 O GLU A 2 -4.843 0.160 -2.394 1.00 1.36 O ATOM 25 CB GLU A 2 -8.083 0.463 -0.755 1.00 0.96 C ATOM 26 CG GLU A 2 -8.447 1.774 -1.442 1.00 0.86 C ATOM 27 CD GLU A 2 -9.002 1.565 -2.834 1.00 1.36 C ATOM 28 OE1 GLU A 2 -10.205 1.273 -2.963 1.00 1.39 O ATOM 29 OE2 GLU A 2 -8.237 1.702 -3.811 1.00 1.95 O ATOM 0 H GLU A 2 -6.425 -1.566 0.127 1.00 1.36 H new ATOM 0 HA GLU A 2 -7.336 -0.528 -2.495 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -8.980 -0.150 -0.670 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.747 0.679 0.259 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -9.182 2.305 -0.837 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -7.562 2.408 -1.499 1.00 0.86 H new ATOM 36 N VAL A 3 -5.497 1.380 -0.618 1.00 0.45 N ATOM 37 CA VAL A 3 -4.285 2.196 -0.585 1.00 0.55 C ATOM 38 C VAL A 3 -3.924 2.548 0.866 1.00 0.37 C ATOM 39 O VAL A 3 -3.891 3.717 1.244 1.00 0.62 O ATOM 40 CB VAL A 3 -4.444 3.511 -1.401 1.00 0.90 C ATOM 41 CG1 VAL A 3 -3.115 4.246 -1.512 1.00 1.63 C ATOM 42 CG2 VAL A 3 -5.006 3.250 -2.790 1.00 1.79 C ATOM 0 H VAL A 3 -6.170 1.598 0.117 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.489 1.606 -1.039 1.00 0.55 H new ATOM 0 HB VAL A 3 -5.154 4.137 -0.860 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -3.253 5.162 -2.087 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -2.752 4.495 -0.515 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -2.387 3.608 -2.014 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -5.102 4.194 -3.327 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -4.334 2.588 -3.336 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -5.986 2.781 -2.704 1.00 1.79 H new ATOM 52 N PRO A 4 -3.667 1.540 1.717 1.00 0.21 N ATOM 53 CA PRO A 4 -3.324 1.756 3.116 1.00 0.40 C ATOM 54 C PRO A 4 -1.816 1.870 3.331 1.00 0.36 C ATOM 55 O PRO A 4 -1.348 2.017 4.458 1.00 0.45 O ATOM 56 CB PRO A 4 -3.867 0.493 3.805 1.00 0.61 C ATOM 57 CG PRO A 4 -4.283 -0.443 2.704 1.00 0.57 C ATOM 58 CD PRO A 4 -3.724 0.110 1.425 1.00 0.37 C ATOM 0 HA PRO A 4 -3.739 2.687 3.503 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.105 0.036 4.436 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -4.712 0.735 4.450 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.904 -1.448 2.888 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.369 -0.517 2.650 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.740 -0.300 1.198 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.365 -0.108 0.571 1.00 0.37 H new ATOM 66 N SER A 5 -1.066 1.792 2.228 1.00 0.31 N ATOM 67 CA SER A 5 0.399 1.804 2.266 1.00 0.35 C ATOM 68 C SER A 5 0.936 0.624 3.077 1.00 0.30 C ATOM 69 O SER A 5 2.076 0.636 3.533 1.00 0.54 O ATOM 70 CB SER A 5 0.908 3.128 2.843 1.00 0.49 C ATOM 71 OG SER A 5 0.432 4.227 2.085 1.00 1.41 O ATOM 0 H SER A 5 -1.455 1.719 1.288 1.00 0.31 H new ATOM 0 HA SER A 5 0.766 1.706 1.244 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.582 3.227 3.878 1.00 0.49 H new ATOM 0 HB3 SER A 5 1.998 3.131 2.850 1.00 0.49 H new ATOM 0 HG SER A 5 0.013 3.900 1.262 1.00 1.41 H new ATOM 77 N GLY A 6 0.105 -0.396 3.237 1.00 0.20 N ATOM 78 CA GLY A 6 0.502 -1.569 3.983 1.00 0.29 C ATOM 79 C GLY A 6 1.309 -2.534 3.143 1.00 0.34 C ATOM 80 O GLY A 6 2.535 -2.554 3.229 1.00 0.45 O ATOM 0 H GLY A 6 -0.842 -0.430 2.860 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.089 -1.265 4.849 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.386 -2.075 4.362 1.00 0.29 H new ATOM 84 N PRO A 7 0.642 -3.360 2.323 1.00 0.39 N ATOM 85 CA PRO A 7 1.323 -4.326 1.460 1.00 0.54 C ATOM 86 C PRO A 7 2.122 -3.668 0.330 1.00 0.68 C ATOM 87 O PRO A 7 3.331 -3.471 0.449 1.00 1.75 O ATOM 88 CB PRO A 7 0.185 -5.186 0.901 1.00 0.62 C ATOM 89 CG PRO A 7 -1.041 -4.345 1.022 1.00 0.66 C ATOM 90 CD PRO A 7 -0.826 -3.448 2.210 1.00 0.46 C ATOM 0 HA PRO A 7 2.067 -4.898 2.015 1.00 0.54 H new ATOM 0 HB2 PRO A 7 0.373 -5.460 -0.137 1.00 0.62 H new ATOM 0 HB3 PRO A 7 0.082 -6.115 1.462 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -1.201 -3.759 0.117 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -1.926 -4.966 1.160 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.275 -2.467 2.057 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.272 -3.865 3.113 1.00 0.46 H new ATOM 98 N ASN A 8 1.446 -3.316 -0.758 1.00 0.49 N ATOM 99 CA ASN A 8 2.127 -2.803 -1.947 1.00 0.47 C ATOM 100 C ASN A 8 1.859 -1.318 -2.261 1.00 0.35 C ATOM 101 O ASN A 8 2.833 -0.582 -2.416 1.00 0.75 O ATOM 102 CB ASN A 8 1.806 -3.685 -3.162 1.00 0.83 C ATOM 103 CG ASN A 8 2.005 -2.983 -4.496 1.00 1.39 C ATOM 104 OD1 ASN A 8 1.082 -2.360 -5.024 1.00 1.97 O ATOM 105 ND2 ASN A 8 3.198 -3.091 -5.056 1.00 2.07 N ATOM 0 H ASN A 8 0.431 -3.375 -0.844 1.00 0.49 H new ATOM 0 HA ASN A 8 3.192 -2.851 -1.718 1.00 0.47 H new ATOM 0 HB2 ASN A 8 2.436 -4.574 -3.131 1.00 0.83 H new ATOM 0 HB3 ASN A 8 0.773 -4.025 -3.091 1.00 0.83 H new ATOM 0 HD21 ASN A 8 3.380 -2.650 -5.957 1.00 2.07 H new ATOM 0 HD22 ASN A 8 3.936 -3.616 -4.587 1.00 2.07 H new ATOM 112 N PRO A 9 0.573 -0.845 -2.331 1.00 0.33 N ATOM 113 CA PRO A 9 0.194 0.481 -2.861 1.00 0.33 C ATOM 114 C PRO A 9 1.286 1.545 -2.749 1.00 0.31 C ATOM 115 O PRO A 9 1.848 1.976 -3.753 1.00 0.44 O ATOM 116 CB PRO A 9 -1.023 0.861 -2.006 1.00 0.40 C ATOM 117 CG PRO A 9 -1.463 -0.399 -1.318 1.00 0.53 C ATOM 118 CD PRO A 9 -0.637 -1.528 -1.881 1.00 0.75 C ATOM 0 HA PRO A 9 0.001 0.431 -3.933 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.763 1.631 -1.279 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.823 1.265 -2.626 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -1.320 -0.319 -0.240 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -2.525 -0.578 -1.486 1.00 0.53 H new ATOM 0 HD2 PRO A 9 -0.419 -2.285 -1.128 1.00 0.75 H new ATOM 0 HD3 PRO A 9 -1.147 -2.033 -2.702 1.00 0.75 H new ATOM 126 N ILE A 10 1.582 1.964 -1.528 1.00 0.34 N ATOM 127 CA ILE A 10 2.696 2.865 -1.287 1.00 0.50 C ATOM 128 C ILE A 10 3.603 2.244 -0.230 1.00 0.58 C ATOM 129 O ILE A 10 3.823 2.804 0.841 1.00 1.16 O ATOM 130 CB ILE A 10 2.230 4.267 -0.825 1.00 0.69 C ATOM 131 CG1 ILE A 10 1.073 4.767 -1.700 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.393 5.253 -0.881 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.509 6.100 -1.257 1.00 1.75 C ATOM 0 H ILE A 10 1.066 1.694 -0.690 1.00 0.34 H new ATOM 0 HA ILE A 10 3.233 3.003 -2.225 1.00 0.50 H new ATOM 0 HB ILE A 10 1.879 4.192 0.204 1.00 0.69 H new ATOM 0 HG12 ILE A 10 1.419 4.853 -2.730 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.275 4.024 -1.692 1.00 1.46 H new ATOM 0 HG21 ILE A 10 3.053 6.236 -0.554 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.193 4.909 -0.226 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.765 5.320 -1.904 1.00 1.47 H new ATOM 0 HD11 ILE A 10 -0.305 6.390 -1.922 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.132 6.015 -0.238 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.293 6.856 -1.292 1.00 1.75 H new ATOM 145 N SER A 11 4.082 1.047 -0.529 1.00 0.54 N ATOM 146 CA SER A 11 4.912 0.300 0.400 1.00 0.74 C ATOM 147 C SER A 11 5.867 -0.638 -0.341 1.00 0.91 C ATOM 148 O SER A 11 7.031 -0.777 0.037 1.00 1.56 O ATOM 149 CB SER A 11 4.018 -0.496 1.351 1.00 1.26 C ATOM 150 OG SER A 11 4.770 -1.169 2.344 1.00 2.26 O ATOM 0 H SER A 11 3.908 0.570 -1.414 1.00 0.54 H new ATOM 0 HA SER A 11 5.517 1.005 0.971 1.00 0.74 H new ATOM 0 HB2 SER A 11 3.306 0.177 1.829 1.00 1.26 H new ATOM 0 HB3 SER A 11 3.437 -1.222 0.781 1.00 1.26 H new ATOM 0 HG SER A 11 4.180 -1.759 2.858 1.00 2.26 H new ATOM 156 N ASN A 12 5.381 -1.283 -1.393 1.00 1.13 N ATOM 157 CA ASN A 12 6.208 -2.207 -2.158 1.00 1.54 C ATOM 158 C ASN A 12 6.513 -1.620 -3.525 1.00 2.23 C ATOM 159 O ASN A 12 5.673 -1.758 -4.433 1.00 2.89 O ATOM 160 CB ASN A 12 5.522 -3.573 -2.303 1.00 1.64 C ATOM 161 CG ASN A 12 6.409 -4.591 -2.996 1.00 2.54 C ATOM 162 OD1 ASN A 12 6.386 -4.729 -4.219 1.00 3.25 O ATOM 163 ND2 ASN A 12 7.189 -5.325 -2.216 1.00 3.14 N ATOM 164 OXT ASN A 12 7.584 -0.997 -3.681 1.00 2.65 O ATOM 0 H ASN A 12 4.425 -1.185 -1.735 1.00 1.13 H new ATOM 0 HA ASN A 12 7.143 -2.358 -1.618 1.00 1.54 H new ATOM 0 HB2 ASN A 12 5.247 -3.946 -1.316 1.00 1.64 H new ATOM 0 HB3 ASN A 12 4.598 -3.455 -2.868 1.00 1.64 H new ATOM 0 HD21 ASN A 12 7.798 -6.033 -2.625 1.00 3.14 H new ATOM 0 HD22 ASN A 12 7.181 -5.182 -1.206 1.00 3.14 H new TER 171 ASN A 12