#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqr n ALA 98 N 0.00 3.04 -0.05 -1.46 0.00 -1.26 -4.48 120.51 116.31 2pqr n ALA 98 Ca 0.00 -0.28 -0.13 0.00 0.00 0.00 0.00 53.44 53.03 2pqr n ALA 98 Cb 0.00 -0.31 -0.00 0.00 0.00 0.00 0.00 19.45 19.14 2pqr n ALA 98 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 2pqr h THR 99 N 0.22 1.29 -0.88 0.00 1.35 -2.05 -1.64 112.91 111.19 2pqr h THR 99 Ca 0.00 -1.74 -0.02 0.00 -0.55 0.00 0.00 66.41 64.10 2pqr h THR 99 Cb 0.22 1.66 -0.04 0.00 -1.73 0.00 0.00 68.15 68.26 2pqr h THR 99 CO 0.00 0.56 0.45 0.00 -0.25 0.00 0.00 175.52 176.28 2pqr h THR 100 N 0.59 1.26 0.19 6.82 1.03 -2.00 -1.24 112.91 119.56 2pqr h THR 100 Ca 0.02 -0.69 -0.01 0.00 -0.01 0.00 0.00 66.41 65.72 2pqr h THR 100 Cb 1.12 0.11 0.00 0.00 -1.07 0.00 0.00 68.15 68.31 2pqr h THR 100 CO 0.11 0.30 -0.09 0.15 -0.01 0.00 0.00 175.52 175.98 2pqr h PHE 101 N 1.24 -0.24 -0.87 0.00 3.57 -1.74 -1.37 116.94 117.53 2pqr h PHE 101 Ca 0.30 -0.01 0.13 0.00 3.53 0.00 0.00 57.97 61.93 2pqr h PHE 101 Cb 0.08 0.08 -0.09 0.00 2.79 0.00 0.00 35.95 38.81 2pqr h PHE 101 CO 0.01 -0.15 0.48 0.00 -2.23 0.00 0.00 178.31 176.42 2pqr h ARG 102 N -0.26 0.69 0.44 1.11 3.08 -1.16 0.72 114.38 119.00 2pqr h ARG 102 Ca -0.03 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 59.96 2pqr h ARG 102 Cb 0.20 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.10 2pqr h ARG 102 CO 0.04 0.46 -0.21 0.82 -1.07 0.00 0.00 179.97 180.01 2pqr h ILE 103 N 0.71 0.56 0.00 2.04 2.04 -1.11 -2.64 117.51 119.11 2pqr h ILE 103 Ca 0.46 -0.21 -0.07 0.00 1.00 0.00 0.00 64.86 66.04 2pqr h ILE 103 Cb 0.58 0.66 -0.01 0.00 -0.74 0.00 0.00 36.82 37.31 2pqr h ILE 103 CO -0.32 0.04 -0.33 -0.07 0.00 0.00 0.00 178.15 177.46 2pqr h LEU 104 N -0.72 0.00 -3.41 1.44 3.38 -0.77 -2.90 115.31 112.34 2pqr h LEU 104 Ca -0.06 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 2pqr h LEU 104 Cb 0.52 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 2pqr h LEU 104 CO 0.10 0.33 0.02 0.00 0.09 0.00 0.00 178.44 178.98 2pqr n ALA 105 N -2.41 3.46 -1.88 1.53 0.00 0.20 -5.00 120.51 116.41 2pqr n ALA 105 Ca -0.02 -2.21 -0.41 0.00 0.00 0.00 0.00 53.44 50.81 2pqr n ALA 105 Cb 0.40 -0.90 -0.03 0.00 0.00 0.00 0.00 19.45 18.92 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 -2.84 3.30 -0.26 0.00 5.04 -0.99 -4.97 115.29 114.57 2pqr s HIS 106 Ca 0.48 1.43 -0.00 0.00 -1.54 0.00 0.00 55.06 55.42 2pqr s HIS 106 Cb 0.38 -3.52 0.08 0.00 0.04 0.00 0.00 32.58 29.55 2pqr s HIS 106 CO 0.11 -1.44 0.02 -1.17 -2.34 0.00 0.00 174.74 169.92 2pqr s LEU 107 N -0.95 2.40 -0.69 8.88 0.20 -1.26 -5.07 118.68 122.20 2pqr s LEU 107 Ca 0.51 -1.33 -0.27 0.00 0.69 0.00 0.00 54.13 53.73 2pqr s LEU 107 Cb -0.36 -1.01 0.01 0.00 -0.43 0.00 0.00 46.19 44.40 2pqr s LEU 107 CO 0.43 -0.32 1.52 -0.62 -0.29 0.00 0.00 176.35 177.07 2pqr s ASP 108 N 1.51 5.79 0.34 3.68 -1.08 -1.26 -4.86 116.67 120.79 2pqr s ASP 108 Ca 0.01 -0.13 0.10 0.00 -0.52 0.00 0.00 52.55 52.02 2pqr s ASP 108 Cb -0.18 -2.55 0.60 0.00 -1.46 0.00 0.00 42.92 39.33 2pqr s ASP 108 CO -0.12 -2.06 1.77 -0.33 0.52 0.00 0.00 175.17 174.94 2pqr h GLU 109 N 12.08 0.08 -0.34 4.34 5.08 -1.98 0.14 114.58 133.98 2pqr h GLU 109 Ca -0.27 -0.04 -0.14 0.00 -1.00 0.00 0.00 59.36 57.91 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 1.25 0.48 -0.33 1.96 -1.00 0.00 0.00 179.01 181.37 2pqr h GLN 110 N 0.07 0.82 -0.31 2.33 1.08 -1.99 -2.96 115.11 114.15 2pqr h GLN 110 Ca 0.01 -0.43 -0.16 0.00 -1.45 0.00 0.00 58.65 56.61 2pqr h GLN 110 Cb 0.74 0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 28.18 2pqr h GLN 110 CO 0.06 1.07 -0.44 -0.09 -0.95 0.00 0.00 178.83 178.47 2pqr h ARG 111 N 0.60 0.78 -2.71 1.46 2.43 -1.86 -3.35 114.38 111.74 2pqr h ARG 111 Ca 0.05 -0.43 -0.64 0.00 -0.81 0.00 0.00 59.98 58.16 2pqr h ARG 111 Cb 0.92 0.02 -0.40 0.00 -0.42 0.00 0.00 29.97 30.09 2pqr h ARG 111 CO 0.08 1.06 -0.41 0.66 -1.51 0.00 0.00 179.97 179.85 2pqr n TYR 112 N -4.03 3.51 -1.83 2.20 4.02 0.44 -5.09 117.16 116.38 2pqr n TYR 112 Ca -0.03 -4.10 -0.30 0.00 -0.01 0.00 0.00 57.90 53.46 2pqr n TYR 112 Cb 0.56 -0.72 0.04 0.00 -0.02 0.00 0.00 39.34 39.20 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 -2.01 3.09 0.35 -0.72 0.04 -1.12 -4.70 135.00 129.93 2pqr s PRO 113 Ca 0.32 0.62 -0.26 0.00 0.04 0.00 0.00 61.00 61.72 2pqr s PRO 113 Cb 0.05 -2.03 -0.09 0.00 0.04 0.00 0.00 34.50 32.46 2pqr s PRO 113 CO -0.07 -0.91 1.07 -1.17 0.04 0.00 0.00 177.00 175.95 2pqr s LEU 114 N -5.34 4.31 0.00 -3.56 2.96 -1.26 -5.11 118.68 110.68 2pqr s LEU 114 Ca 0.57 2.12 0.00 0.00 -0.22 0.00 0.00 54.13 56.61 2pqr s LEU 114 Cb -0.11 -3.96 0.00 0.00 0.50 0.00 0.00 46.19 42.62 2pqr s LEU 114 CO 0.53 -0.35 0.00 -0.81 -1.32 0.00 0.00 176.35 174.40 2pqr n PRO 115 N 0.44 0.00 0.00 0.98 -0.04 -1.26 -5.23 135.00 129.89 2pqr n PRO 115 Ca 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 2pqr n PRO 115 Cb 0.48 -0.05 0.00 0.00 -0.04 0.00 0.00 33.50 33.88 2pqr n PRO 115 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2pqr n GLU 120 N -0.13 0.00 -1.01 0.54 1.02 -1.26 -5.35 120.64 114.45 2pqr n GLU 120 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 2pqr n GLU 120 Cb 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.39 2pqr n GLU 120 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2pqr n LYS 121 N 0.00 -1.62 -0.45 3.49 4.76 -1.26 -4.44 118.16 118.64 2pqr n LYS 121 Ca 0.00 0.54 0.00 0.00 -2.87 0.00 0.00 58.31 55.98 2pqr n LYS 121 Cb 0.00 -4.53 0.00 0.00 -1.84 0.00 0.00 35.03 28.66 2pqr n LYS 121 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 2pqr n ASN 122 N 0.03 0.00 -4.12 4.39 4.13 -1.26 -5.07 115.26 113.36 2pqr n ASN 122 Ca -0.07 -1.48 -0.35 0.00 1.68 0.00 0.00 54.58 54.37 2pqr n ASN 122 Cb 0.36 -0.10 -0.13 0.00 -1.54 0.00 0.00 39.78 38.38 2pqr n ASN 122 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 2pqr s LEU 123 N 0.00 4.84 0.26 3.41 2.96 -1.26 -5.09 118.68 123.79 2pqr s LEU 123 Ca 0.00 -1.86 -0.30 0.00 -0.22 0.00 0.00 54.13 51.75 2pqr s LEU 123 Cb 0.00 -1.77 -0.14 0.00 0.50 0.00 0.00 46.19 44.78 2pqr s LEU 123 CO 0.00 -0.45 1.22 -0.81 -1.32 0.00 0.00 176.35 174.99 2pqr n PRO 124 N 4.55 1.66 -1.48 0.98 -0.04 -1.26 -4.93 135.00 134.48 2pqr n PRO 124 Ca -0.04 0.59 -0.33 0.00 -0.04 0.00 0.00 63.50 63.68 2pqr n PRO 124 Cb 0.42 -2.12 0.08 0.00 -0.04 0.00 0.00 33.50 31.84 2pqr n PRO 124 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2pqr s SER 125 N -0.11 4.49 0.26 3.54 1.04 -1.26 -4.92 113.70 116.72 2pqr s SER 125 Ca 0.64 2.13 -0.04 0.00 0.48 0.00 0.00 55.95 59.17 2pqr s SER 125 Cb -0.70 -2.56 0.31 0.00 0.10 0.00 0.00 66.02 63.17 2pqr s SER 125 CO 0.55 -2.06 1.82 -0.07 0.98 0.00 0.00 173.24 174.47 2pqr h LEU 126 N -0.41 0.92 -1.40 2.42 3.38 -2.01 -2.99 115.31 115.22 2pqr h LEU 126 Ca -0.46 -0.14 0.06 0.00 0.09 0.00 0.00 57.88 57.42 2pqr h LEU 126 Cb 1.26 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.73 2pqr h LEU 126 CO 0.51 0.84 0.46 0.15 0.09 0.00 0.00 178.44 180.49 2pqr h PHE 127 N 0.97 0.75 -0.70 1.13 3.57 -2.00 -1.91 116.94 118.76 2pqr h PHE 127 Ca 0.22 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.81 2pqr h PHE 127 Cb 0.23 -0.25 -0.06 0.00 2.79 0.00 0.00 35.95 38.66 2pqr h PHE 127 CO 0.02 0.40 0.38 0.93 -2.23 0.00 0.00 178.31 177.81 2pqr h GLU 128 N 0.75 0.67 -0.13 1.11 5.08 -1.90 -1.53 114.58 118.63 2pqr h GLU 128 Ca 0.30 -0.04 -0.13 0.00 -1.00 0.00 0.00 59.36 58.49 2pqr h GLU 128 Cb 0.22 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 2pqr h GLU 128 CO -0.09 0.44 -0.47 0.78 -1.00 0.00 0.00 179.01 178.67 2pqr h GLY 129 N 0.69 0.36 0.80 -3.84 0.00 -1.45 -2.49 103.07 97.15 2pqr h GLY 129 Ca 0.32 -0.38 0.02 0.00 0.00 0.00 0.00 47.33 47.30 2pqr h GLY 129 CO -0.20 0.34 0.02 -2.75 0.00 0.00 0.00 176.54 173.95 2pqr h PHE 130 N 0.27 0.04 -0.33 5.60 3.57 -0.77 -1.26 116.94 124.05 2pqr h PHE 130 Ca 0.02 0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.42 2pqr h PHE 130 Cb 0.93 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.66 2pqr h PHE 130 CO 0.02 0.01 -0.22 0.87 -2.23 0.00 0.00 178.31 176.76 2pqr h LYS 131 N 0.09 0.64 -0.48 1.11 1.79 -1.12 -0.24 116.57 118.35 2pqr h LYS 131 Ca 0.07 -0.24 -0.13 0.00 -2.18 0.00 0.00 60.65 58.17 2pqr h LYS 131 Cb 0.07 -0.04 -0.01 0.00 -1.58 0.00 0.00 32.23 30.67 2pqr h LYS 131 CO -0.10 0.81 -0.22 0.00 -1.08 0.00 0.00 179.45 178.85 2pqr h ALA 132 N 1.20 0.68 -0.40 3.86 0.00 -1.32 -2.58 119.26 120.69 2pqr h ALA 132 Ca 0.08 -0.40 -0.15 0.00 0.00 0.00 0.00 54.91 54.45 2pqr h ALA 132 Cb 0.68 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2pqr h ALA 132 CO 0.05 0.68 -0.33 1.15 0.00 0.00 0.00 179.25 180.80 2pqr h THR 133 N 0.86 1.27 -0.35 0.00 2.02 -0.38 -1.94 112.91 114.40 2pqr h THR 133 Ca 0.11 -1.49 -0.09 0.00 0.77 0.00 0.00 66.41 65.71 2pqr h THR 133 Cb 0.81 1.31 -0.02 0.00 -1.74 0.00 0.00 68.15 68.51 2pqr h THR 133 CO 0.07 0.50 -0.16 0.58 0.37 0.00 0.00 175.52 176.88 2pqr h VAL 134 N 0.76 1.25 -0.10 3.16 2.07 -1.08 -1.00 116.25 121.31 2pqr h VAL 134 Ca 0.08 -1.18 -0.00 0.00 0.82 0.00 0.00 66.70 66.42 2pqr h VAL 134 Cb 0.90 1.17 -0.00 0.00 -1.52 0.00 0.00 31.29 31.83 2pqr h VAL 134 CO 0.08 0.39 0.06 -1.28 0.02 0.00 0.00 177.57 176.84 2pqr h SER 135 N 0.57 0.12 0.54 0.57 0.87 -1.24 -2.97 113.55 112.01 2pqr h SER 135 Ca 0.09 -0.03 -0.09 0.00 -1.23 0.00 0.00 61.79 60.53 2pqr h SER 135 Cb 0.60 -0.03 -0.01 0.00 -0.44 0.00 0.00 62.40 62.52 2pqr h SER 135 CO 0.04 0.11 -0.42 0.16 -0.53 0.00 0.00 176.83 176.20 2pqr h ILE 136 N 0.11 1.17 -0.16 2.23 -0.00 -1.12 -2.56 117.51 117.19 2pqr h ILE 136 Ca 0.04 -1.49 0.00 0.00 -0.00 0.00 0.00 64.86 63.41 2pqr h ILE 136 Cb 0.02 1.83 -0.01 0.00 -0.00 0.00 0.00 36.82 38.66 2pqr h ILE 136 CO -0.01 0.41 0.10 0.40 -0.00 0.00 0.00 178.15 179.05 2pqr h ILE 137 N 0.00 1.05 0.00 0.16 2.04 -1.08 -2.62 117.51 117.05 2pqr h ILE 137 Ca -0.00 -0.10 -0.02 0.00 1.00 0.00 0.00 64.86 65.74 2pqr h ILE 137 Cb 0.80 0.82 -0.00 0.00 -0.74 0.00 0.00 36.82 37.70 2pqr h ILE 137 CO 0.05 0.05 -0.12 1.56 0.00 0.00 0.00 178.15 179.69 2pqr h GLN 138 N 0.21 0.00 0.00 2.37 1.08 -1.30 -3.27 115.11 114.21 2pqr h GLN 138 Ca 0.06 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.26 2pqr h GLN 138 Cb -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.42 2pqr h GLN 138 CO -0.01 0.12 -0.02 1.96 -0.95 0.00 0.00 178.83 179.92 2pqr h GLN 139 N 0.00 0.00 0.00 1.46 1.08 -1.61 -3.53 115.11 112.52 2pqr h GLN 139 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2pqr h GLN 139 Cb 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.67 2pqr h GLN 139 CO 0.02 0.00 0.00 0.54 -0.95 0.00 0.00 178.83 178.44