#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqr n ALA 95 N 0.00 0.00 -3.43 2.98 0.00 -1.26 -5.15 120.51 113.66 2pqr n ALA 95 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.28 2pqr n ALA 95 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 2pqr n ALA 95 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2pqr s ASP 96 N -2.07 1.29 0.56 0.00 2.15 -1.26 -5.00 116.67 112.35 2pqr s ASP 96 Ca 0.00 -0.35 0.29 0.00 0.43 0.00 0.00 52.55 52.92 2pqr s ASP 96 Cb 0.00 0.57 1.47 0.00 -0.30 0.00 0.00 42.92 44.66 2pqr s ASP 96 CO 0.00 -0.35 1.92 0.77 -0.17 0.00 0.00 175.17 177.34 2pqr h SER 97 N 8.27 0.00 -0.81 -0.34 4.64 -2.01 0.40 113.55 123.70 2pqr h SER 97 Ca -0.16 0.00 0.05 0.00 -0.47 0.00 0.00 61.79 61.21 2pqr h SER 97 Cb 1.12 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.16 2pqr h SER 97 CO 0.30 0.00 0.50 0.00 -0.87 0.00 0.00 176.83 176.76 2pqr h ALA 98 N 1.54 1.08 -0.26 5.18 0.00 -1.99 0.10 119.26 124.92 2pqr h ALA 98 Ca 0.28 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 2pqr h ALA 98 Cb 1.29 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 2pqr h ALA 98 CO -0.00 0.27 0.16 1.15 0.00 0.00 0.00 179.25 180.83 2pqr h THR 99 N 0.95 1.10 -0.40 0.00 2.02 -0.62 -1.52 112.91 114.44 2pqr h THR 99 Ca 0.34 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 67.28 2pqr h THR 99 Cb 0.10 0.78 -0.02 0.00 -1.74 0.00 0.00 68.15 67.26 2pqr h THR 99 CO -0.15 0.09 0.20 0.74 0.37 0.00 0.00 175.52 176.78 2pqr h THR 100 N 0.33 1.16 -0.59 3.16 2.02 -1.33 -2.75 112.91 114.92 2pqr h THR 100 Ca 0.09 -0.44 0.10 0.00 0.77 0.00 0.00 66.41 66.93 2pqr h THR 100 Cb 0.01 0.73 -0.08 0.00 -1.74 0.00 0.00 68.15 67.08 2pqr h THR 100 CO -0.02 0.17 0.15 0.15 0.37 0.00 0.00 175.52 176.35 2pqr h PHE 101 N 0.50 0.25 -0.19 3.16 3.57 -0.60 -1.13 116.94 122.50 2pqr h PHE 101 Ca 0.14 0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.61 2pqr h PHE 101 Cb 0.09 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.79 2pqr h PHE 101 CO -0.02 0.01 -0.16 0.00 -2.23 0.00 0.00 178.31 175.91 2pqr h ARG 102 N 0.30 0.32 -0.04 1.11 3.08 -1.06 0.98 114.38 119.07 2pqr h ARG 102 Ca 0.30 -0.09 -0.02 0.00 0.07 0.00 0.00 59.98 60.24 2pqr h ARG 102 Cb 0.43 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.44 2pqr h ARG 102 CO -0.36 0.48 -0.07 0.82 -1.07 0.00 0.00 179.97 179.76 2pqr h ILE 103 N 0.29 1.43 0.00 2.04 2.04 -1.18 -2.61 117.51 119.52 2pqr h ILE 103 Ca 0.05 -1.38 -0.07 0.00 1.00 0.00 0.00 64.86 64.46 2pqr h ILE 103 Cb 0.47 2.26 -0.01 0.00 -0.74 0.00 0.00 36.82 38.80 2pqr h ILE 103 CO 0.03 0.37 -0.33 -0.07 0.00 0.00 0.00 178.15 178.16 2pqr h LEU 104 N -0.40 0.00 -3.60 1.44 3.38 -0.94 -2.06 115.31 113.12 2pqr h LEU 104 Ca 0.00 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.79 2pqr h LEU 104 Cb 0.65 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.28 2pqr h LEU 104 CO 0.02 0.33 0.19 0.00 0.09 0.00 0.00 178.44 179.06 2pqr n ALA 105 N -2.39 4.30 -2.30 1.53 0.00 0.32 -5.00 120.51 116.95 2pqr n ALA 105 Ca -0.01 -2.50 -0.42 0.00 0.00 0.00 0.00 53.44 50.51 2pqr n ALA 105 Cb 0.40 -1.08 -0.03 0.00 0.00 0.00 0.00 19.45 18.74 2pqr n ALA 105 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 2pqr s HIS 106 N -3.03 3.53 -0.24 0.00 5.04 -0.78 -4.96 115.29 114.86 2pqr s HIS 106 Ca 0.51 1.48 0.02 0.00 -1.54 0.00 0.00 55.06 55.53 2pqr s HIS 106 Cb 0.42 -3.32 0.05 0.00 0.04 0.00 0.00 32.58 29.77 2pqr s HIS 106 CO 0.10 -0.83 -0.10 -1.17 -2.34 0.00 0.00 174.74 170.40 2pqr s LEU 107 N 0.44 3.02 -0.47 8.88 2.96 -1.26 -5.07 118.68 127.18 2pqr s LEU 107 Ca 0.54 -1.23 -0.20 0.00 -0.22 0.00 0.00 54.13 53.02 2pqr s LEU 107 Cb -0.28 -1.43 0.04 0.00 0.50 0.00 0.00 46.19 45.02 2pqr s LEU 107 CO 0.31 -0.18 0.62 -0.62 -1.32 0.00 0.00 176.35 175.17 2pqr s ASP 108 N 1.21 6.27 0.47 3.68 3.68 -1.26 -4.93 116.67 125.80 2pqr s ASP 108 Ca -0.06 -0.60 0.29 0.00 2.13 0.00 0.00 52.55 54.30 2pqr s ASP 108 Cb -0.19 -2.30 0.92 0.00 -1.45 0.00 0.00 42.92 39.90 2pqr s ASP 108 CO -0.06 -0.82 1.81 -0.33 0.13 0.00 0.00 175.17 175.90 2pqr h GLU 109 N 8.92 0.00 -0.31 4.34 5.08 -1.98 -1.86 114.58 128.78 2pqr h GLU 109 Ca -0.26 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 57.95 2pqr h GLU 109 Cb 1.10 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 2pqr h GLU 109 CO 0.92 0.00 -0.38 1.96 -1.00 0.00 0.00 179.01 180.51 2pqr h GLN 110 N 0.00 0.74 0.00 2.33 4.20 -1.99 -2.60 115.11 117.78 2pqr h GLN 110 Ca 0.00 -0.37 -0.15 0.00 0.06 0.00 0.00 58.65 58.19 2pqr h GLN 110 Cb 0.70 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.47 2pqr h GLN 110 CO 0.00 0.99 -0.74 0.00 -0.67 0.00 0.00 178.83 178.41 2pqr h ARG 111 N 0.61 0.00 -2.21 1.46 3.08 -1.83 -3.37 114.38 112.11 2pqr h ARG 111 Ca 0.05 0.00 -0.58 0.00 0.07 0.00 0.00 59.98 59.52 2pqr h ARG 111 Cb 0.92 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 30.57 2pqr h ARG 111 CO 0.08 0.64 -0.83 0.66 -1.07 0.00 0.00 179.97 179.45 2pqr n TYR 112 N -3.24 1.58 -2.25 3.04 4.02 -0.76 -5.09 117.16 114.47 2pqr n TYR 112 Ca 0.00 -3.85 -0.36 0.00 -0.01 0.00 0.00 57.90 53.68 2pqr n TYR 112 Cb 0.81 -0.41 -0.00 0.00 -0.02 0.00 0.00 39.34 39.72 2pqr n TYR 112 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 2pqr s PRO 113 N -1.63 3.59 0.25 -0.72 0.04 -0.98 -4.70 135.00 130.84 2pqr s PRO 113 Ca 0.36 1.71 -0.30 0.00 0.04 0.00 0.00 61.00 62.81 2pqr s PRO 113 Cb 0.13 -2.24 -0.11 0.00 0.04 0.00 0.00 34.50 32.32 2pqr s PRO 113 CO -0.08 -0.68 1.53 -1.17 0.04 0.00 0.00 177.00 176.64 2pqr s LEU 114 N -3.34 4.37 0.70 -3.56 2.96 -1.26 -5.02 118.68 113.53 2pqr s LEU 114 Ca 0.67 2.76 -0.13 0.00 -0.22 0.00 0.00 54.13 57.22 2pqr s LEU 114 Cb -0.27 -3.62 0.02 0.00 0.50 0.00 0.00 46.19 42.82 2pqr s LEU 114 CO 0.32 -0.81 1.09 -2.16 -1.32 0.00 0.00 176.35 173.46 2pqr s PRO 115 N -0.05 2.66 -0.12 0.98 0.04 -1.26 -5.07 135.00 132.17 2pqr s PRO 115 Ca 0.63 1.21 0.03 0.00 0.04 0.00 0.00 61.00 62.91 2pqr s PRO 115 Cb -0.45 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.15 2pqr s PRO 115 CO 0.42 -1.34 -0.21 0.54 0.04 0.00 0.00 177.00 176.45 2pqr s ASN 116 N -3.13 3.25 -0.14 6.66 4.22 -1.26 -4.76 114.94 119.79 2pqr s ASN 116 Ca 0.63 -0.54 -0.30 0.00 -2.14 0.00 0.00 52.86 50.51 2pqr s ASN 116 Cb -0.18 -1.46 0.12 0.00 1.28 0.00 0.00 41.25 41.02 2pqr s ASN 116 CO 0.49 0.13 1.00 -0.83 -2.04 0.00 0.00 177.10 175.84 2pqr s GLY 117 N 0.54 -0.30 0.00 0.45 0.00 -1.26 -5.04 107.32 101.72 2pqr s GLY 117 Ca -0.13 1.84 0.00 0.00 0.00 0.00 0.00 44.72 46.43 2pqr s GLY 117 CO 0.04 0.88 0.00 0.00 0.00 0.00 0.00 173.10 174.02 2pqr n ALA 118 N 0.51 0.00 -0.56 3.20 0.00 -1.26 -4.79 120.51 117.61 2pqr n ALA 118 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.35 2pqr n ALA 118 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.04 2pqr n ALA 118 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2pqr n ALA 119 N 0.00 0.64 -3.60 0.00 0.00 -1.26 -4.87 120.51 111.43 2pqr n ALA 119 Ca 0.00 -0.10 -0.29 0.00 0.00 0.00 0.00 53.44 53.05 2pqr n ALA 119 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 2pqr n ALA 119 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 2pqr s GLU 120 N -0.06 0.40 1.05 0.00 2.12 -1.26 -5.13 118.70 115.82 2pqr s GLU 120 Ca 0.00 -0.80 -0.17 0.00 0.36 0.00 0.00 54.97 54.37 2pqr s GLU 120 Cb 0.00 -1.45 0.23 0.00 0.26 0.00 0.00 34.13 33.16 2pqr s GLU 120 CO 0.00 -1.03 1.20 0.15 -0.54 0.00 0.00 175.26 175.04 2pqr s LYS 121 N 1.83 -0.06 0.00 4.30 1.02 -1.26 -4.09 119.74 121.48 2pqr s LYS 121 Ca 0.10 -0.14 0.00 0.00 0.02 0.00 0.00 55.97 55.95 2pqr s LYS 121 Cb -0.17 -1.74 0.00 0.00 -0.52 0.00 0.00 37.83 35.40 2pqr s LYS 121 CO -0.29 -2.92 0.00 0.09 -0.92 0.00 0.00 175.35 171.30 2pqr n ASN 122 N -4.19 -1.64 -4.27 2.83 3.02 -1.26 -4.93 115.26 104.82 2pqr n ASN 122 Ca 0.13 0.00 -0.43 0.00 -0.03 0.00 0.00 54.58 54.25 2pqr n ASN 122 Cb 0.59 -2.27 -0.08 0.00 -0.61 0.00 0.00 39.78 37.42 2pqr n ASN 122 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 2pqr s LEU 123 N 0.00 5.75 0.50 3.41 2.96 -1.26 -5.08 118.68 124.97 2pqr s LEU 123 Ca 0.00 -1.74 -0.23 0.00 -0.22 0.00 0.00 54.13 51.94 2pqr s LEU 123 Cb 0.00 -2.09 -0.07 0.00 0.50 0.00 0.00 46.19 44.53 2pqr s LEU 123 CO 0.00 -0.71 1.31 -2.65 -1.32 0.00 0.00 176.35 172.98 2pqr n PRO 124 N 5.05 1.76 -1.78 0.98 -0.02 -1.26 -4.93 135.00 134.80 2pqr n PRO 124 Ca -0.11 0.64 -0.37 0.00 -2.02 0.00 0.00 63.50 61.65 2pqr n PRO 124 Cb 0.41 -2.50 0.06 0.00 -0.02 0.00 0.00 33.50 31.46 2pqr n PRO 124 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 2pqr s SER 125 N -0.78 4.71 0.27 2.55 1.04 -1.26 -4.91 113.70 115.33 2pqr s SER 125 Ca 0.68 2.60 -0.00 0.00 0.48 0.00 0.00 55.95 59.71 2pqr s SER 125 Cb -0.45 -2.62 0.52 0.00 0.10 0.00 0.00 66.02 63.57 2pqr s SER 125 CO 0.53 -1.93 1.82 -0.07 0.98 0.00 0.00 173.24 174.57 2pqr h LEU 126 N 0.64 0.84 -1.44 2.42 3.38 -2.01 -2.73 115.31 116.41 2pqr h LEU 126 Ca -0.51 0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.52 2pqr h LEU 126 Cb 1.33 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.94 2pqr h LEU 126 CO 0.54 0.45 0.37 0.15 0.09 0.00 0.00 178.44 180.04 2pqr h PHE 127 N 0.92 0.71 -0.77 1.13 3.57 -2.00 -1.66 116.94 118.85 2pqr h PHE 127 Ca 0.47 0.02 0.10 0.00 3.53 0.00 0.00 57.97 62.09 2pqr h PHE 127 Cb 0.47 -0.24 -0.08 0.00 2.79 0.00 0.00 35.95 38.90 2pqr h PHE 127 CO -0.02 0.45 0.41 1.49 -2.23 0.00 0.00 178.31 178.41 2pqr h GLU 128 N 0.77 0.65 -0.46 1.11 4.81 -1.85 -0.89 114.58 118.73 2pqr h GLU 128 Ca 0.21 -0.04 -0.11 0.00 -0.13 0.00 0.00 59.36 59.29 2pqr h GLU 128 Cb -0.09 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.13 2pqr h GLU 128 CO -0.04 0.43 -0.14 0.78 -0.73 0.00 0.00 179.01 179.31 2pqr h GLY 129 N 0.67 0.93 0.92 1.92 0.00 -1.36 -2.49 103.07 103.67 2pqr h GLY 129 Ca 0.38 -0.74 0.01 0.00 0.00 0.00 0.00 47.33 46.98 2pqr h GLY 129 CO -0.27 0.68 0.04 -2.75 0.00 0.00 0.00 176.54 174.23 2pqr h PHE 130 N 0.76 0.06 -0.41 5.60 3.57 -0.86 -1.44 116.94 124.23 2pqr h PHE 130 Ca 0.12 0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.68 2pqr h PHE 130 Cb 0.66 -0.01 -0.05 0.00 2.79 0.00 0.00 35.95 39.33 2pqr h PHE 130 CO 0.04 0.03 0.13 -0.22 -2.23 0.00 0.00 178.31 176.06 2pqr h LYS 131 N 0.09 0.27 -0.34 1.11 3.64 -0.99 -0.93 116.57 119.41 2pqr h LYS 131 Ca 0.04 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.37 2pqr h LYS 131 Cb 0.02 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 2pqr h LYS 131 CO -0.05 0.18 0.08 0.00 -2.27 0.00 0.00 179.45 177.40 2pqr h ALA 132 N 1.28 0.45 -0.23 5.00 0.00 -1.25 -1.05 119.26 123.46 2pqr h ALA 132 Ca 0.19 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.93 2pqr h ALA 132 Cb 0.20 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2pqr h ALA 132 CO -0.21 0.12 0.15 1.15 0.00 0.00 0.00 179.25 180.46 2pqr h THR 133 N 0.40 1.06 -1.00 0.00 2.02 -1.12 -1.09 112.91 113.18 2pqr h THR 133 Ca 0.11 -0.11 0.03 0.00 0.77 0.00 0.00 66.41 67.21 2pqr h THR 133 Cb 0.30 0.72 -0.06 0.00 -1.74 0.00 0.00 68.15 67.37 2pqr h THR 133 CO 0.00 0.06 0.66 0.58 0.37 0.00 0.00 175.52 177.19 2pqr h VAL 134 N 0.32 1.18 -0.68 3.16 2.07 -1.04 0.62 116.25 121.88 2pqr h VAL 134 Ca 0.09 -0.44 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 2pqr h VAL 134 Cb -0.03 -0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 29.50 2pqr h VAL 134 CO -0.02 0.23 0.37 -1.28 0.02 0.00 0.00 177.57 176.89 2pqr h SER 135 N 1.27 0.86 -0.57 0.57 0.87 -0.91 0.11 113.55 115.74 2pqr h SER 135 Ca 0.40 -0.10 0.02 0.00 -1.23 0.00 0.00 61.79 60.88 2pqr h SER 135 Cb -0.01 -0.22 -0.04 0.00 -0.44 0.00 0.00 62.40 61.69 2pqr h SER 135 CO -0.12 0.71 0.35 0.40 -0.53 0.00 0.00 176.83 177.64 2pqr h ILE 136 N 0.94 1.08 0.00 2.23 2.04 -0.72 -0.91 117.51 122.17 2pqr h ILE 136 Ca 0.24 -0.24 -0.04 0.00 1.00 0.00 0.00 64.86 65.82 2pqr h ILE 136 Cb 0.05 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.44 2pqr h ILE 136 CO -0.04 0.13 -0.18 0.40 0.00 0.00 0.00 178.15 178.46 2pqr h ILE 137 N 0.70 1.02 0.00 -0.67 2.04 -0.24 -3.51 117.51 116.86 2pqr h ILE 137 Ca 0.23 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 65.44 2pqr h ILE 137 Cb 0.01 1.36 0.00 0.00 -0.74 0.00 0.00 36.82 37.44 2pqr h ILE 137 CO -0.09 0.18 0.00 0.00 0.00 0.00 0.00 178.15 178.24