%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % B-factor and local structure quality estimation % % in I-TASSER structure modeling % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1. How was the local accuracy estimated? The local accuracy was defined as the distance deviation (in Angstrom) between residue positions in the model and the native structure. It was estimated using support vector regression that makes use of the coverage of threading alignment, divergence of I-TASSER simulation decoys, and sequence-based secondary structure and solvent accessibility predictions. Large-scale benchmark tests show that the estimated local accuracy has an average error of 2.21 Angstrom and the Pearson's correlation coefficient between estimated and actual error is 0.7. Based on these tests, the local accuracy estimations tend to be more accurate for residues: 1) that have higher threading alignment coverage 2) that are located at alpha-helix and beta-strand regions 3) that are buried (at 25% threshold) The estimated local accuracy for each model is available at the columns 61-66 in the model's PDB file and also at the bottom of this page (columns with label RSQ_*). 2. What is normalized B-factor? Normalized B-factor for a target protein is defined as z-score-based normalization of the raw B-factor values. The normalized B-factor (called B-factor profile, BFP) is predicted using a combination of both template-based assignment and profile-based prediction. Based on the distributions and predictions of the BFP, residues with BFP values higher than 2 are less stable in experimental structures. The estimated normalized B-factor is shown at the bottom of this page. For more information about the local accuracy and normalized B-factor predictions, please refer to the following article: Jianyi Yang and Yang zhang, ResQ: A unified algorithm for estimating B-factor and residue-specific quality of protein structure prediction, submitted, (2014). #RES SS SA COV BFP RBF RSQ_1 RSQ_2 RSQ_3 RSQ_4 RSQ_5 1 C E 0.60 2.02 43.70 8.20 14.74 8.25 15.21 14.81 2 C E 0.59 1.02 35.01 7.71 13.68 7.23 14.66 13.23 3 C E 0.71 0.28 28.58 6.08 9.94 5.92 10.22 8.71 4 S B 0.73 -0.20 24.41 5.58 8.88 5.68 9.12 7.44 5 S E 0.72 -0.36 23.03 6.28 8.95 5.65 9.53 8.51 6 S E 0.73 -0.35 23.09 6.44 8.87 5.85 8.60 10.50 7 C E 0.72 -0.26 23.83 7.03 9.63 7.07 9.27 10.61 8 C E 0.72 -0.17 24.67 8.67 11.51 7.69 11.11 13.37 9 C E 0.66 0.04 26.45 10.89 15.53 10.21 14.40 14.65 10 C E 0.66 0.09 26.87 10.69 15.88 10.21 15.41 13.35 11 C E 0.65 0.09 26.93 10.34 15.29 10.36 16.30 12.66 12 C E 0.64 -0.07 25.52 9.28 13.19 10.64 15.03 11.41 13 C B 0.67 -0.34 23.17 7.73 12.09 10.58 13.09 10.14 14 C B 0.73 -0.46 22.10 7.31 12.24 10.29 12.41 9.06 15 C B 0.72 -0.41 22.53 6.74 10.04 8.98 10.56 8.83 16 C E 0.57 -0.31 23.44 7.66 11.94 9.14 12.52 10.86 17 C B 0.63 -0.34 23.17 7.64 11.38 7.96 11.48 11.28 18 C B 0.75 -0.35 23.12 5.51 8.71 6.11 9.13 9.53 19 C E 0.77 -0.24 24.07 6.11 9.02 6.94 10.19 9.85 20 C E 0.75 -0.26 23.84 6.77 10.06 6.55 11.01 9.58 21 C B 0.78 -0.22 24.18 6.75 9.38 5.77 10.43 9.04 22 C E 0.88 -0.04 25.78 6.35 10.34 4.48 9.60 9.55 23 C E 0.88 -0.06 25.62 6.16 9.30 4.87 7.98 9.85 24 C B 0.92 -0.31 23.44 5.04 7.99 3.95 6.70 7.96 25 S B 0.88 -0.53 21.52 4.15 7.24 3.61 5.92 6.99 26 S B 0.88 -0.72 19.87 3.61 6.13 3.35 5.01 5.12 27 S B 0.93 -0.78 19.30 3.45 6.63 2.97 4.80 4.34 28 S B 0.93 -0.77 19.42 2.78 6.73 2.63 4.42 4.63 29 S B 0.93 -0.62 20.75 3.28 7.40 3.07 5.88 5.99 30 S E 0.89 -0.35 23.05 4.42 8.24 4.95 7.68 8.80 31 C E 0.83 -0.28 23.67 4.82 8.20 6.42 8.54 10.18 32 C E 0.89 -0.30 23.55 5.75 9.67 7.37 10.10 10.25 33 C E 0.83 -0.22 24.21 6.45 10.42 9.10 10.24 10.38 34 C E 0.78 -0.25 23.95 7.22 11.71 9.41 11.03 11.69 35 C B 0.81 -0.36 23.03 4.69 9.27 7.12 8.53 8.58 36 C B 0.60 -0.42 22.49 6.39 11.45 10.86 13.26 11.93 37 C E 0.75 -0.28 23.70 7.71 13.45 11.27 15.34 13.38 38 C E 0.84 -0.21 24.32 7.50 12.85 8.39 12.43 12.15 39 C B 0.95 -0.24 24.05 6.08 9.37 6.75 9.72 9.42 40 C E 0.91 -0.05 25.72 6.08 9.13 8.92 10.50 10.48 41 C E 0.88 0.09 26.92 6.38 9.92 9.11 10.86 11.01 42 C E 0.88 0.18 27.65 6.24 8.90 8.39 9.77 10.84 43 C E 0.88 0.12 27.20 6.43 8.24 7.76 9.95 11.68 44 C B 0.72 -0.05 25.72 6.51 9.02 6.51 9.89 13.11 45 C E 0.73 -0.05 25.70 6.59 9.38 6.16 10.51 15.19 46 C B 0.73 -0.26 23.84 6.37 8.95 5.14 9.77 14.51 47 S E 0.57 -0.23 24.11 8.03 11.36 7.04 11.77 16.34 48 S E 0.62 -0.31 23.42 7.32 10.28 8.28 11.05 14.56 49 S B 0.78 -0.46 22.13 5.30 7.87 7.50 8.51 10.52 50 H B 0.77 -0.62 20.71 5.01 7.60 6.15 8.96 11.03 51 H B 0.78 -0.47 22.07 5.34 7.04 7.05 8.14 10.97 52 H E 0.83 -0.24 24.08 6.32 7.67 6.17 9.19 11.92 53 C B 0.88 -0.14 24.94 7.84 10.00 6.38 10.07 11.15 54 C E 0.68 0.23 28.10 9.69 12.54 8.06 11.37 13.08 55 C E 0.72 0.14 27.32 11.27 13.36 7.73 13.33 13.67 56 C E 0.68 0.15 27.42 11.95 15.23 6.97 14.10 12.73 57 C B 0.77 -0.06 25.61 10.69 12.96 5.54 12.85 13.56 58 C B 0.93 -0.34 23.13 8.14 10.04 3.96 10.56 11.13 59 S B 0.83 -0.60 20.94 7.22 8.94 3.89 9.55 10.48 60 S E 0.83 -0.55 21.37 6.05 7.83 3.87 8.04 9.62 61 S B 0.84 -0.53 21.54 4.56 6.70 3.34 6.08 6.48 62 S B 0.95 -0.37 22.89 3.97 5.73 2.77 4.89 4.88 63 C E 0.74 -0.15 24.78 5.01 8.00 5.01 7.13 5.98 64 C E 0.74 -0.14 24.90 6.22 9.37 4.25 8.44 6.26 65 C E 0.75 -0.03 25.91 7.00 9.33 5.20 9.26 7.04 66 H E 0.85 0.00 26.16 5.84 8.15 6.24 8.82 5.73 67 H E 0.82 -0.10 25.23 6.12 9.38 6.07 8.78 6.55 68 H B 0.80 -0.27 23.81 5.94 8.83 6.12 9.08 6.04 69 H B 0.78 -0.31 23.45 5.12 7.63 4.89 8.02 5.06 70 H E 0.82 -0.12 25.09 4.79 7.41 5.15 8.14 5.46 71 H E 0.82 -0.03 25.83 5.11 8.65 5.31 9.10 6.72 72 H E 0.81 0.07 26.73 6.12 9.20 5.24 9.59 6.94 73 H E 0.82 -0.12 25.08 5.40 8.10 4.59 9.58 5.80 74 H E 0.84 -0.19 24.49 5.04 8.19 4.25 8.63 6.28 75 H E 0.84 -0.12 25.09 6.23 8.93 5.09 10.25 6.91 76 H E 0.88 -0.24 24.04 5.91 8.06 5.72 10.67 6.76 77 S B 0.82 -0.48 21.92 6.29 9.08 5.65 9.82 6.45 78 S E 0.86 -0.40 22.68 4.39 6.88 5.72 7.18 4.51 79 S E 0.93 -0.40 22.66 3.80 6.26 5.72 5.90 4.70 80 C B 0.95 -0.37 22.87 3.31 5.78 5.07 6.00 4.48 81 C E 0.90 -0.05 25.66 4.54 6.96 4.89 7.18 6.11 82 C E 0.91 0.07 26.70 5.50 7.99 5.65 7.89 7.42 83 C E 0.67 0.18 27.66 6.37 8.75 6.30 9.05 9.90 84 C E 0.66 -0.03 25.87 5.80 7.50 5.96 7.57 10.19 85 S B 0.95 -0.42 22.44 2.67 4.67 3.83 4.65 6.77 86 S B 0.95 -0.57 21.16 2.68 4.82 3.63 4.93 7.14 87 S E 0.97 -0.51 21.66 3.05 5.08 4.11 4.76 7.22 88 S E 0.95 -0.48 21.97 3.82 6.95 4.86 6.26 7.71 89 C E 0.84 -0.16 24.72 5.06 8.26 6.51 7.66 8.83 90 C B 0.86 -0.10 25.26 4.84 7.03 7.19 6.33 8.43 91 C E 0.86 0.18 27.74 6.16 8.79 8.27 7.99 10.21 92 C E 0.57 0.12 27.19 9.07 12.39 11.13 10.66 13.81 93 C E 0.62 0.23 28.11 9.17 13.78 11.32 11.27 13.22 94 S B 0.65 -0.09 25.30 8.55 13.23 9.24 11.06 12.67 95 S B 0.65 -0.27 23.79 8.58 11.67 9.95 10.54 11.87 96 C E 0.63 -0.15 24.79 8.49 11.04 11.32 10.32 12.19 97 C E 0.88 0.12 27.18 7.13 9.72 9.44 7.95 11.70 98 C E 0.83 0.27 28.52 7.30 10.68 10.40 9.27 13.14 99 C B 0.85 0.23 28.14 6.87 9.16 10.89 8.74 12.52 100 C E 0.82 0.47 30.24 7.66 9.89 9.38 8.83 11.27 101 C E 0.88 0.45 30.03 6.70 9.87 8.34 8.25 10.90 102 C E 0.85 0.47 30.21 6.43 10.14 11.07 9.30 11.81 103 C B 0.84 0.33 28.98 6.11 8.67 8.50 7.08 14.33 104 C E 0.87 0.37 29.39 6.57 9.07 8.83 8.34 14.71 105 C E 0.84 0.10 26.97 6.05 8.86 10.27 8.15 12.41 106 H E 0.90 -0.08 25.45 5.36 7.72 9.94 7.01 10.58 107 H B 0.95 -0.21 24.27 5.25 7.00 8.70 7.41 10.07 108 H E 0.96 -0.15 24.85 5.38 7.78 8.25 7.34 10.21 109 H B 0.97 -0.25 23.93 4.74 6.11 7.67 5.59 8.63 110 H E 0.97 -0.20 24.42 4.23 5.74 7.82 5.15 8.38 111 H E 0.94 -0.07 25.55 5.15 7.35 8.35 6.79 8.80 112 H E 0.94 0.04 26.47 5.49 7.70 9.73 6.77 9.03 113 C E 0.94 -0.02 25.94 5.45 7.76 8.27 6.32 9.04 114 C B 0.95 -0.01 26.08 5.80 8.30 8.87 6.17 9.50 115 C E 0.82 0.26 28.43 7.47 10.91 10.58 8.47 11.96 116 C E 0.78 0.32 28.95 7.55 11.52 10.13 8.96 12.17 117 C E 0.73 0.15 27.47 6.87 11.10 9.54 8.33 12.16 118 C E 0.81 -0.01 26.03 6.52 10.51 7.75 8.12 12.86 119 C B 0.81 -0.19 24.45 6.09 9.03 8.36 9.19 11.48 120 C E 0.82 0.03 26.38 7.00 10.15 8.81 9.97 14.29 121 C E 0.68 -0.05 25.68 7.83 11.31 9.82 11.55 14.85 122 C B 0.67 -0.12 25.08 9.61 12.71 9.53 12.73 15.12 123 C E 0.57 -0.04 25.82 12.61 16.90 7.96 18.59 18.03 124 C E 0.68 -0.08 25.43 13.08 17.45 8.39 18.92 17.80 125 C E 0.70 -0.21 24.26 14.19 17.68 7.07 19.97 19.58 126 S B 0.58 -0.38 22.81 13.37 16.74 6.40 18.60 18.39 127 S E 0.62 -0.34 23.19 11.54 15.87 6.16 16.39 16.11 128 S B 0.59 -0.47 22.00 9.71 12.09 5.93 13.16 13.62 129 S B 0.61 -0.48 21.91 8.09 11.98 6.77 11.78 12.71 130 S E 0.70 -0.35 23.11 7.61 10.34 7.07 11.67 12.14 131 C E 0.75 -0.24 24.06 7.42 10.64 7.27 13.01 11.90 132 C B 0.73 -0.26 23.86 7.65 10.70 8.98 14.45 11.65 133 C B 0.77 -0.21 24.32 8.36 11.68 9.32 15.21 10.59 134 C E 0.88 -0.06 25.61 7.63 10.25 8.98 13.97 8.41 135 C B 0.88 -0.17 24.68 6.60 9.93 9.78 12.30 7.74 136 C E 0.84 -0.07 25.54 7.29 10.65 9.32 13.42 9.42 137 C E 0.78 0.08 26.80 6.35 9.69 9.07 10.75 10.13 138 C E 0.79 0.02 26.32 5.86 9.43 8.37 8.76 9.63 139 C E 0.70 0.09 26.92 6.76 11.33 9.34 9.13 11.78 140 C E 0.57 0.16 27.49 6.74 12.10 10.10 9.06 12.17 141 C E 0.57 0.04 26.47 7.31 12.38 10.14 10.13 10.34 142 C E 0.60 -0.10 25.30 6.52 11.14 10.67 9.16 9.54 143 H B 0.77 -0.32 23.34 5.23 9.79 7.29 7.73 7.43 144 H B 0.82 -0.53 21.50 4.03 7.50 6.08 6.28 6.76 145 H B 0.82 -0.58 21.04 3.41 6.25 5.61 5.52 5.43 146 H E 0.83 -0.49 21.85 3.76 7.49 6.01 5.88 5.61 147 H E 0.88 -0.49 21.85 3.88 7.11 5.57 6.37 6.40 148 H B 0.88 -0.52 21.61 3.30 5.65 4.87 5.49 5.76 149 H B 0.88 -0.40 22.61 3.52 6.56 5.02 5.67 5.49 150 H E 0.88 -0.17 24.67 4.23 7.54 5.53 6.77 6.88 151 H E 0.79 -0.20 24.39 5.15 8.30 6.37 8.26 8.11 152 H B 0.79 -0.31 23.44 5.28 8.69 5.68 8.36 7.53 153 H E 0.82 -0.08 25.41 5.19 9.51 6.24 8.25 7.29 154 H E 0.80 0.00 26.16 5.46 9.75 7.16 8.77 8.13 155 C B 0.78 -0.13 24.95 5.79 11.01 8.23 9.66 8.69 156 C E 0.75 -0.02 25.97 6.22 10.83 8.63 9.40 9.36 157 C E 0.77 -0.09 25.30 6.14 10.79 8.36 9.52 9.46 158 C B 0.78 -0.27 23.75 6.23 10.61 8.28 9.84 9.53 159 C B 0.73 -0.30 23.48 6.33 11.00 7.53 9.83 9.21 160 C B 0.64 -0.41 22.53 5.81 11.16 8.66 10.32 9.08 161 C E 0.73 -0.30 23.48 5.19 9.21 6.66 8.28 7.66 162 C B 0.63 -0.25 23.98 5.54 10.11 6.36 8.69 8.19 163 C E 0.66 -0.07 25.48 6.27 11.27 6.56 10.02 10.13 164 C E 0.66 0.08 26.81 7.27 12.49 6.85 11.90 11.15 165 C E 0.52 0.43 29.84 8.18 14.36 8.08 14.81 13.70 166 C E 0.47 0.32 28.89 8.71 14.93 9.10 14.50 13.98 167 C E 0.40 0.20 27.86 8.85 16.29 10.46 14.19 15.12 168 H B 0.42 -0.03 25.86 9.38 15.44 9.67 14.30 15.85 169 H E 0.57 0.08 26.78 7.91 12.72 9.42 11.83 12.83 170 H E 0.53 0.23 28.16 9.17 15.51 10.14 13.12 14.05 171 H E 0.53 0.34 29.11 10.16 16.03 11.02 14.30 14.83 172 C E 0.62 0.89 33.90 9.32 16.07 10.39 13.87 15.19 173 C E 0.59 1.77 41.54 11.32 18.38 13.32 15.67 16.56 RES: Residue number SS: Predicted secondary structure: C - random coil; H - alpha-helix; S - beta-strand SA: Predicted solevent accessibility at 25% cutoff: E - exposed; B - buried COV: Threading alignment coverage defined as the number of threading alignments on the residue divided by the number of total threading programs BFP: Predicted normalized B-factor RBF: Predicted raw B-factor RSQ_*: Residue-Specific Quality of models defined as the estimated deviation of the residue on the model from the native structure of the protein You are requested to cite the following article when you use the ResQ predictions: Jianyi Yang and Yang zhang, ResQ: A unified algorithm for estimating B-factor and residue-specific quality of protein structure prediction, submitted, (2014).