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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.433 X(o=-0.43,f=-0.34) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc=-0.00692 X(o=-0.0069,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.633 -4.900 -0.671 1.00 3.20 N ATOM 2 CA HIS A 1 -7.013 -4.569 -1.105 1.00 2.79 C ATOM 3 C HIS A 1 -7.103 -3.124 -1.585 1.00 2.15 C ATOM 4 O HIS A 1 -7.507 -2.865 -2.719 1.00 2.66 O ATOM 5 CB HIS A 1 -8.017 -4.803 0.032 1.00 3.59 C ATOM 6 CG HIS A 1 -8.243 -6.249 0.356 1.00 4.44 C ATOM 7 ND1 HIS A 1 -7.927 -6.810 1.577 1.00 5.02 N ATOM 8 CD2 HIS A 1 -8.768 -7.250 -0.390 1.00 5.19 C ATOM 9 CE1 HIS A 1 -8.246 -8.091 1.565 1.00 5.90 C ATOM 10 NE2 HIS A 1 -8.758 -8.381 0.385 1.00 6.01 N ATOM 0 H1 HIS A 1 -5.598 -5.888 -0.349 1.00 3.20 H new ATOM 0 H2 HIS A 1 -4.978 -4.772 -1.469 1.00 3.20 H new ATOM 0 H3 HIS A 1 -5.354 -4.272 0.109 1.00 3.20 H new ATOM 0 HA HIS A 1 -7.263 -5.230 -1.935 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -7.663 -4.292 0.927 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -8.970 -4.348 -0.239 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -9.127 -7.172 -1.405 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -8.111 -8.784 2.383 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -9.093 -9.300 0.095 1.00 6.01 H new ATOM 21 N GLU A 2 -6.725 -2.183 -0.729 1.00 1.36 N ATOM 22 CA GLU A 2 -6.779 -0.773 -1.079 1.00 0.94 C ATOM 23 C GLU A 2 -5.380 -0.157 -0.992 1.00 0.89 C ATOM 24 O GLU A 2 -4.399 -0.769 -1.420 1.00 1.36 O ATOM 25 CB GLU A 2 -7.766 -0.044 -0.159 1.00 0.96 C ATOM 26 CG GLU A 2 -8.225 1.306 -0.695 1.00 0.86 C ATOM 27 CD GLU A 2 -9.210 1.992 0.224 1.00 1.36 C ATOM 28 OE1 GLU A 2 -8.774 2.603 1.220 1.00 1.95 O ATOM 29 OE2 GLU A 2 -10.426 1.912 -0.038 1.00 1.39 O ATOM 0 H GLU A 2 -6.378 -2.372 0.211 1.00 1.36 H new ATOM 0 HA GLU A 2 -7.130 -0.668 -2.105 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -8.639 -0.678 -0.003 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.300 0.102 0.815 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -7.357 1.950 -0.838 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -8.683 1.167 -1.674 1.00 0.86 H new ATOM 36 N VAL A 3 -5.283 1.039 -0.420 1.00 0.45 N ATOM 37 CA VAL A 3 -4.039 1.800 -0.418 1.00 0.55 C ATOM 38 C VAL A 3 -3.776 2.394 0.975 1.00 0.37 C ATOM 39 O VAL A 3 -3.730 3.610 1.153 1.00 0.62 O ATOM 40 CB VAL A 3 -4.088 2.938 -1.471 1.00 0.90 C ATOM 41 CG1 VAL A 3 -2.740 3.635 -1.599 1.00 1.63 C ATOM 42 CG2 VAL A 3 -4.537 2.413 -2.827 1.00 1.79 C ATOM 0 H VAL A 3 -6.058 1.505 0.052 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.227 1.119 -0.675 1.00 0.55 H new ATOM 0 HB VAL A 3 -4.819 3.668 -1.123 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -2.809 4.427 -2.345 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -2.460 4.066 -0.638 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -1.984 2.912 -1.906 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -4.562 3.233 -3.545 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -3.838 1.650 -3.171 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -5.533 1.979 -2.738 1.00 1.79 H new ATOM 52 N PRO A 4 -3.625 1.537 1.998 1.00 0.21 N ATOM 53 CA PRO A 4 -3.386 1.953 3.370 1.00 0.40 C ATOM 54 C PRO A 4 -1.908 1.865 3.748 1.00 0.36 C ATOM 55 O PRO A 4 -1.565 1.662 4.914 1.00 0.45 O ATOM 56 CB PRO A 4 -4.204 0.921 4.163 1.00 0.61 C ATOM 57 CG PRO A 4 -4.492 -0.205 3.203 1.00 0.57 C ATOM 58 CD PRO A 4 -3.721 0.086 1.946 1.00 0.37 C ATOM 0 HA PRO A 4 -3.663 2.991 3.555 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.647 0.563 5.029 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.128 1.360 4.538 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -4.190 -1.162 3.628 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.560 -0.271 2.995 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.741 -0.391 1.946 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.244 -0.259 1.054 1.00 0.37 H new ATOM 66 N SER A 5 -1.048 2.016 2.741 1.00 0.31 N ATOM 67 CA SER A 5 0.396 1.857 2.909 1.00 0.35 C ATOM 68 C SER A 5 0.728 0.530 3.578 1.00 0.30 C ATOM 69 O SER A 5 1.541 0.468 4.499 1.00 0.54 O ATOM 70 CB SER A 5 0.978 3.027 3.708 1.00 0.49 C ATOM 71 OG SER A 5 0.808 4.253 3.013 1.00 1.41 O ATOM 0 H SER A 5 -1.331 2.251 1.790 1.00 0.31 H new ATOM 0 HA SER A 5 0.852 1.856 1.919 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.490 3.086 4.681 1.00 0.49 H new ATOM 0 HB3 SER A 5 2.038 2.854 3.893 1.00 0.49 H new ATOM 0 HG SER A 5 1.186 4.985 3.544 1.00 1.41 H new ATOM 77 N GLY A 6 0.094 -0.528 3.098 1.00 0.20 N ATOM 78 CA GLY A 6 0.297 -1.838 3.675 1.00 0.29 C ATOM 79 C GLY A 6 0.747 -2.863 2.655 1.00 0.34 C ATOM 80 O GLY A 6 1.943 -3.112 2.522 1.00 0.45 O ATOM 0 H GLY A 6 -0.560 -0.502 2.316 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.042 -1.770 4.468 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.631 -2.175 4.137 1.00 0.29 H new ATOM 84 N PRO A 7 -0.198 -3.476 1.919 1.00 0.39 N ATOM 85 CA PRO A 7 0.113 -4.478 0.885 1.00 0.54 C ATOM 86 C PRO A 7 0.809 -3.875 -0.334 1.00 0.68 C ATOM 87 O PRO A 7 0.250 -3.845 -1.432 1.00 1.75 O ATOM 88 CB PRO A 7 -1.259 -5.019 0.492 1.00 0.62 C ATOM 89 CG PRO A 7 -2.211 -3.925 0.828 1.00 0.66 C ATOM 90 CD PRO A 7 -1.651 -3.265 2.054 1.00 0.46 C ATOM 0 HA PRO A 7 0.802 -5.236 1.257 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -1.298 -5.265 -0.569 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -1.496 -5.931 1.039 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.298 -3.215 0.006 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -3.210 -4.319 1.016 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.902 -2.205 2.090 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -2.040 -3.716 2.967 1.00 0.46 H new ATOM 98 N ASN A 8 2.027 -3.395 -0.101 1.00 0.49 N ATOM 99 CA ASN A 8 2.875 -2.740 -1.110 1.00 0.47 C ATOM 100 C ASN A 8 2.094 -1.859 -2.099 1.00 0.35 C ATOM 101 O ASN A 8 2.210 -2.027 -3.310 1.00 0.75 O ATOM 102 CB ASN A 8 3.746 -3.771 -1.860 1.00 0.83 C ATOM 103 CG ASN A 8 2.963 -4.876 -2.556 1.00 1.39 C ATOM 104 OD1 ASN A 8 2.626 -5.896 -1.952 1.00 1.97 O ATOM 105 ND2 ASN A 8 2.701 -4.698 -3.839 1.00 2.07 N ATOM 0 H ASN A 8 2.469 -3.449 0.817 1.00 0.49 H new ATOM 0 HA ASN A 8 3.526 -2.064 -0.555 1.00 0.47 H new ATOM 0 HB2 ASN A 8 4.348 -3.247 -2.603 1.00 0.83 H new ATOM 0 HB3 ASN A 8 4.439 -4.225 -1.152 1.00 0.83 H new ATOM 0 HD21 ASN A 8 2.204 -5.418 -4.363 1.00 2.07 H new ATOM 0 HD22 ASN A 8 2.996 -3.840 -4.305 1.00 2.07 H new ATOM 112 N PRO A 9 1.307 -0.880 -1.604 1.00 0.33 N ATOM 113 CA PRO A 9 0.567 0.035 -2.466 1.00 0.33 C ATOM 114 C PRO A 9 1.470 1.151 -2.976 1.00 0.31 C ATOM 115 O PRO A 9 1.807 1.207 -4.159 1.00 0.44 O ATOM 116 CB PRO A 9 -0.534 0.597 -1.549 1.00 0.40 C ATOM 117 CG PRO A 9 -0.347 -0.072 -0.222 1.00 0.53 C ATOM 118 CD PRO A 9 1.069 -0.575 -0.196 1.00 0.75 C ATOM 0 HA PRO A 9 0.166 -0.455 -3.353 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.449 1.680 -1.456 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.524 0.389 -1.955 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.526 0.628 0.594 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.053 -0.893 -0.098 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.762 0.176 0.182 1.00 0.75 H new ATOM 0 HD3 PRO A 9 1.178 -1.456 0.437 1.00 0.75 H new ATOM 126 N ILE A 10 1.876 2.031 -2.069 1.00 0.34 N ATOM 127 CA ILE A 10 2.849 3.067 -2.391 1.00 0.50 C ATOM 128 C ILE A 10 3.976 3.006 -1.361 1.00 0.58 C ATOM 129 O ILE A 10 4.727 3.958 -1.153 1.00 1.16 O ATOM 130 CB ILE A 10 2.211 4.481 -2.416 1.00 0.69 C ATOM 131 CG1 ILE A 10 0.866 4.447 -3.152 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.146 5.478 -3.095 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.155 5.783 -3.199 1.00 1.75 C ATOM 0 H ILE A 10 1.546 2.048 -1.104 1.00 0.34 H new ATOM 0 HA ILE A 10 3.238 2.884 -3.393 1.00 0.50 H new ATOM 0 HB ILE A 10 2.045 4.799 -1.387 1.00 0.69 H new ATOM 0 HG12 ILE A 10 1.030 4.099 -4.172 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.216 3.718 -2.667 1.00 1.46 H new ATOM 0 HG21 ILE A 10 2.682 6.464 -3.103 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.088 5.525 -2.548 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.337 5.158 -4.119 1.00 1.47 H new ATOM 0 HD11 ILE A 10 -0.787 5.675 -3.736 1.00 1.75 H new ATOM 0 HD12 ILE A 10 -0.043 6.126 -2.183 1.00 1.75 H new ATOM 0 HD13 ILE A 10 0.783 6.512 -3.712 1.00 1.75 H new ATOM 145 N SER A 11 4.078 1.851 -0.719 1.00 0.54 N ATOM 146 CA SER A 11 5.076 1.616 0.306 1.00 0.74 C ATOM 147 C SER A 11 5.307 0.115 0.454 1.00 0.91 C ATOM 148 O SER A 11 4.381 -0.635 0.769 1.00 1.56 O ATOM 149 CB SER A 11 4.621 2.227 1.638 1.00 1.26 C ATOM 150 OG SER A 11 5.604 2.066 2.647 1.00 2.26 O ATOM 0 H SER A 11 3.469 1.052 -0.897 1.00 0.54 H new ATOM 0 HA SER A 11 6.013 2.092 0.016 1.00 0.74 H new ATOM 0 HB2 SER A 11 4.410 3.288 1.500 1.00 1.26 H new ATOM 0 HB3 SER A 11 3.691 1.756 1.956 1.00 1.26 H new ATOM 0 HG SER A 11 5.284 2.467 3.482 1.00 2.26 H new ATOM 156 N ASN A 12 6.532 -0.314 0.202 1.00 1.13 N ATOM 157 CA ASN A 12 6.884 -1.724 0.274 1.00 1.54 C ATOM 158 C ASN A 12 8.286 -1.881 0.835 1.00 2.23 C ATOM 159 O ASN A 12 9.136 -1.011 0.552 1.00 2.89 O ATOM 160 CB ASN A 12 6.787 -2.392 -1.103 1.00 1.64 C ATOM 161 CG ASN A 12 7.700 -1.765 -2.142 1.00 2.54 C ATOM 162 OD1 ASN A 12 7.319 -0.814 -2.825 1.00 3.25 O ATOM 163 ND2 ASN A 12 8.901 -2.303 -2.285 1.00 3.14 N ATOM 164 OXT ASN A 12 8.533 -2.872 1.549 1.00 2.65 O ATOM 0 H ASN A 12 7.306 0.299 -0.056 1.00 1.13 H new ATOM 0 HA ASN A 12 6.174 -2.218 0.938 1.00 1.54 H new ATOM 0 HB2 ASN A 12 7.033 -3.449 -1.004 1.00 1.64 H new ATOM 0 HB3 ASN A 12 5.757 -2.336 -1.454 1.00 1.64 H new ATOM 0 HD21 ASN A 12 9.547 -1.930 -2.980 1.00 3.14 H new ATOM 0 HD22 ASN A 12 9.180 -3.090 -1.700 1.00 3.14 H new TER 171 ASN A 12