#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1q81 s LYS 2 N 0.00 2.22 0.48 1.61 -0.14 -1.26 -5.11 119.74 117.54 1q81 s LYS 2 Ca 0.00 -1.45 -0.11 0.00 -1.36 0.00 0.00 55.97 53.05 1q81 s LYS 2 Cb 0.00 -3.22 -0.06 0.00 -1.68 0.00 0.00 37.83 32.87 1q81 s LYS 2 CO 0.00 -0.74 0.86 -1.59 -0.76 0.00 0.00 175.35 173.13 1q81 s LYS 3 N 1.17 3.74 0.54 1.68 -2.85 -1.26 -5.10 119.74 117.66 1q81 s LYS 3 Ca -0.01 0.57 0.00 0.00 -1.00 0.00 0.00 55.97 55.53 1q81 s LYS 3 Cb -0.20 -2.28 0.11 0.00 -2.06 0.00 0.00 37.83 33.39 1q81 s LYS 3 CO -0.03 -0.21 0.74 -1.13 0.10 0.00 0.00 175.35 174.82 1q81 n SER 4 N -1.77 1.05 0.08 0.03 3.41 -1.26 -4.90 113.62 110.25 1q81 n SER 4 Ca 0.04 -1.87 -0.11 0.00 -0.26 0.00 0.00 58.87 56.66 1q81 n SER 4 Cb 0.54 -0.47 -0.03 0.00 -0.26 0.00 0.00 64.21 63.99 1q81 n SER 4 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1q81 h LYS 5 N 0.00 0.31 0.36 4.33 3.64 -1.99 -1.62 116.57 121.60 1q81 h LYS 5 Ca -0.24 -0.34 -0.02 0.00 -1.27 0.00 0.00 60.65 58.78 1q81 h LYS 5 Cb 0.92 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1q81 h LYS 5 CO 0.27 1.04 -0.17 0.00 -2.27 0.00 0.00 179.45 178.31 1q81 h ALA 6 N 0.84 -0.48 -0.55 5.00 0.00 -2.00 -2.58 119.26 119.51 1q81 h ALA 6 Ca -0.06 -0.19 0.11 0.00 0.00 0.00 0.00 54.91 54.77 1q81 h ALA 6 Cb 1.55 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 19.42 1q81 h ALA 6 CO 0.15 -0.55 -0.13 1.15 0.00 0.00 0.00 179.25 179.87 1q81 h THR 7 N -0.90 0.46 -0.83 0.00 2.02 -1.95 0.13 112.91 111.83 1q81 h THR 7 Ca -0.05 -0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.22 1q81 h THR 7 Cb 0.53 0.45 -0.07 0.00 -1.74 0.00 0.00 68.15 67.33 1q81 h THR 7 CO 0.08 0.00 0.48 0.50 0.37 0.00 0.00 175.52 176.95 1q81 h LYS 8 N 0.01 0.79 -0.13 6.66 3.64 -1.32 -1.84 116.57 124.38 1q81 h LYS 8 Ca 0.26 -0.05 0.03 0.00 -1.27 0.00 0.00 60.65 59.63 1q81 h LYS 8 Cb 0.40 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 1q81 h LYS 8 CO -0.56 0.53 -0.07 0.87 -2.27 0.00 0.00 179.45 177.95 1q81 h LYS 9 N 0.82 -0.06 -0.34 1.90 1.57 -0.34 -1.24 116.57 118.87 1q81 h LYS 9 Ca 0.39 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.16 1q81 h LYS 9 Cb 0.33 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1q81 h LYS 9 CO -0.23 -0.04 0.15 0.00 -0.57 0.00 0.00 179.45 178.75 1q81 h ARG 10 N -0.07 0.50 -0.91 3.15 3.08 -0.96 -1.53 114.38 117.64 1q81 h ARG 10 Ca 0.07 -0.08 0.16 0.00 0.07 0.00 0.00 59.98 60.20 1q81 h ARG 10 Cb 0.18 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 30.07 1q81 h ARG 10 CO -0.17 0.48 0.58 -0.07 -1.07 0.00 0.00 179.97 179.72 1q81 h LEU 11 N 0.41 0.64 -0.21 3.04 3.38 -1.12 0.12 115.31 121.56 1q81 h LEU 11 Ca 0.12 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.13 1q81 h LEU 11 Cb 0.15 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1q81 h LEU 11 CO -0.01 0.30 0.10 0.00 0.09 0.00 0.00 178.44 178.92 1q81 h ALA 12 N 1.60 0.27 -0.16 1.53 0.00 -0.32 -1.80 119.26 120.38 1q81 h ALA 12 Ca 0.47 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.32 1q81 h ALA 12 Cb 0.80 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.48 1q81 h ALA 12 CO -0.22 -0.17 -0.02 -0.22 0.00 0.00 0.00 179.25 178.62 1q81 h LYS 13 N 0.21 0.02 -0.94 0.00 3.64 0.08 -2.19 116.57 117.40 1q81 h LYS 13 Ca 0.07 -0.00 0.13 0.00 -1.27 0.00 0.00 60.65 59.58 1q81 h LYS 13 Cb 0.11 -0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 31.85 1q81 h LYS 13 CO -0.01 0.02 0.60 -0.07 -2.27 0.00 0.00 179.45 177.71 1q81 h LEU 14 N 0.02 0.79 -1.01 5.20 3.38 -0.90 0.26 115.31 123.06 1q81 h LEU 14 Ca 0.08 0.04 -0.10 0.00 0.09 0.00 0.00 57.88 57.99 1q81 h LEU 14 Cb 0.11 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1q81 h LEU 14 CO -0.15 0.42 -0.37 -0.78 0.09 0.00 0.00 178.44 177.64 1q81 h ASP 15 N 0.85 0.24 -0.04 -0.43 3.58 -0.74 -2.45 116.42 117.43 1q81 h ASP 15 Ca 0.47 -0.09 -0.13 0.00 0.42 0.00 0.00 57.03 57.69 1q81 h ASP 15 Cb 0.58 -0.07 0.01 0.00 1.72 0.00 0.00 39.33 41.57 1q81 h ASP 15 CO -0.23 0.60 -0.49 -1.13 -2.88 0.00 0.00 179.24 175.10 1q81 h ASN 16 N 0.20 0.50 0.12 2.28 -0.00 -0.36 -2.82 115.58 115.49 1q81 h ASN 16 Ca 0.02 -0.71 0.00 0.00 -0.00 0.00 0.00 56.30 55.61 1q81 h ASN 16 Cb 0.75 -0.15 0.00 0.00 -0.00 0.00 0.00 38.32 38.92 1q81 h ASN 16 CO 0.06 1.14 0.00 0.00 -0.00 0.00 0.00 177.43 178.63 1q81 n GLN 17 N -4.29 0.05 -0.71 6.67 6.02 0.67 -2.06 117.38 123.73 1q81 n GLN 17 Ca -0.09 0.29 0.05 0.00 -0.01 0.00 0.00 57.00 57.24 1q81 n GLN 17 Cb 0.61 -1.50 0.32 0.00 1.02 0.00 0.00 30.24 30.68 1q81 n GLN 17 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1q81 n ASN 18 N -1.35 4.72 -4.84 1.08 4.05 -0.94 -4.76 115.26 113.22 1q81 n ASN 18 Ca 0.02 -2.73 -0.22 0.00 0.45 0.00 0.00 54.58 52.10 1q81 n ASN 18 Cb 0.05 -0.65 0.08 0.00 1.23 0.00 0.00 39.78 40.49 1q81 n ASN 18 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 1q81 s SER 19 N -0.61 4.78 0.18 1.20 1.04 -0.88 -4.88 113.70 114.55 1q81 s SER 19 Ca 0.43 -0.46 0.03 0.00 0.48 0.00 0.00 55.95 56.43 1q81 s SER 19 Cb 0.33 -0.08 -0.03 0.00 0.10 0.00 0.00 66.02 66.33 1q81 s SER 19 CO 0.12 -1.54 0.31 -0.60 0.98 0.00 0.00 173.24 172.52 1q81 s ARG 20 N -4.90 3.42 -0.03 4.02 3.52 -1.26 -4.96 118.95 118.77 1q81 s ARG 20 Ca 0.63 -0.67 -0.30 0.00 -0.13 0.00 0.00 55.73 55.27 1q81 s ARG 20 Cb -0.06 -2.93 -0.08 0.00 -1.56 0.00 0.00 34.95 30.32 1q81 s ARG 20 CO 0.41 0.49 1.98 0.08 -0.81 0.00 0.00 175.30 177.45 1q81 s VAL 21 N -1.83 3.09 0.27 7.11 1.01 -1.26 -4.89 120.40 123.91 1q81 s VAL 21 Ca 0.34 0.11 -0.29 0.00 0.00 0.00 0.00 61.98 62.15 1q81 s VAL 21 Cb -0.10 -3.08 -0.14 0.00 0.00 0.00 0.00 36.38 33.05 1q81 s VAL 21 CO 0.29 -0.02 1.05 -0.81 0.00 0.00 0.00 175.10 175.60 1q81 n PRO 22 N 7.76 1.37 -0.20 2.72 -0.04 -1.26 -4.84 135.00 140.52 1q81 n PRO 22 Ca 0.22 0.48 0.24 0.00 -0.04 0.00 0.00 63.50 64.40 1q81 n PRO 22 Cb 0.42 -1.88 0.63 0.00 -0.04 0.00 0.00 33.50 32.63 1q81 n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1q81 h ALA 23 N 2.25 2.55 0.00 0.55 0.00 -2.02 0.20 119.26 122.80 1q81 h ALA 23 Ca -0.40 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.41 1q81 h ALA 23 Cb 1.34 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.14 1q81 h ALA 23 CO 0.62 -0.82 -0.41 0.11 0.00 0.00 0.00 179.25 178.76 1q81 h TRP 24 N 0.17 0.00 -0.01 0.00 5.08 -2.01 -2.68 115.95 116.50 1q81 h TRP 24 Ca 0.44 0.00 -0.11 0.00 1.08 0.00 0.00 58.89 60.30 1q81 h TRP 24 Cb 1.45 0.00 -0.02 0.00 -3.00 0.00 0.00 29.16 27.59 1q81 h TRP 24 CO -0.00 0.41 -0.52 0.28 -1.28 0.00 0.00 178.44 177.33 1q81 h VAL 25 N 0.00 1.37 0.64 0.12 2.07 -1.29 -0.76 116.25 118.41 1q81 h VAL 25 Ca -0.00 -1.78 -0.03 0.00 0.82 0.00 0.00 66.70 65.71 1q81 h VAL 25 Cb 0.92 1.95 0.01 0.00 -1.52 0.00 0.00 31.29 32.64 1q81 h VAL 25 CO 0.05 0.51 -0.31 0.24 0.02 0.00 0.00 177.57 178.08 1q81 h MET 26 N 0.02 -0.83 -0.02 1.57 2.86 -1.45 -0.76 114.93 116.32 1q81 h MET 26 Ca -0.00 0.06 0.02 0.00 -2.06 0.00 0.00 59.70 57.72 1q81 h MET 26 Cb 0.92 0.19 -0.03 0.00 0.06 0.00 0.00 31.60 32.74 1q81 h MET 26 CO 0.07 -0.56 -0.14 -0.07 1.06 0.00 0.00 176.91 177.28 1q81 h LEU 27 N -0.86 -0.40 -2.12 1.22 3.38 -1.45 -0.24 115.31 114.84 1q81 h LEU 27 Ca -0.09 0.06 0.05 0.00 0.09 0.00 0.00 57.88 57.99 1q81 h LEU 27 Cb 0.66 0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 1q81 h LEU 27 CO 0.14 -0.19 0.13 0.50 0.09 0.00 0.00 178.44 179.12 1q81 h LYS 28 N -0.22 0.00 -0.29 1.13 3.64 -1.01 -1.70 116.57 118.12 1q81 h LYS 28 Ca 0.05 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 1q81 h LYS 28 Cb 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.11 1q81 h LYS 28 CO -0.15 0.00 0.00 0.25 -2.27 0.00 0.00 179.45 177.28 1q81 n THR 29 N -4.24 0.48 -3.54 1.00 -2.24 -0.30 -4.96 114.28 100.48 1q81 n THR 29 Ca 0.01 -0.74 -0.26 0.00 -2.27 0.00 0.00 64.05 60.79 1q81 n THR 29 Cb 0.26 0.96 -0.00 0.00 -2.10 0.00 0.00 70.33 69.44 1q81 n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1q81 n ASP 30 N 1.10 -3.95 -1.11 3.42 8.00 -0.18 -5.05 116.55 118.79 1q81 n ASP 30 Ca 0.15 -0.52 0.00 0.00 0.71 0.00 0.00 54.79 55.13 1q81 n ASP 30 Cb 0.50 -3.24 0.00 0.00 -0.02 0.00 0.00 41.12 38.36 1q81 n ASP 30 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1q81 n GLU 31 N -3.97 -3.15 0.00 -1.24 1.02 -0.72 -5.04 120.64 107.54 1q81 n GLU 31 Ca 0.00 2.32 0.00 0.00 -0.02 0.00 0.00 57.16 59.46 1q81 n GLU 31 Cb 0.54 -2.59 0.00 0.00 -0.02 0.00 0.00 31.44 29.37 1q81 n GLU 31 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1q81 n ARG 35 N -0.52 0.00 -3.23 3.49 1.74 -1.26 -5.04 116.66 111.84 1q81 n ARG 35 Ca 0.00 0.00 -0.45 0.00 -0.77 0.00 0.00 57.85 56.63 1q81 n ARG 35 Cb 0.00 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.39 1q81 n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1q81 s ASN 36 N 0.00 6.19 0.00 0.55 3.84 -1.26 -4.93 114.94 119.33 1q81 s ASN 36 Ca 0.00 -1.64 0.15 0.00 0.21 0.00 0.00 52.86 51.57 1q81 s ASN 36 Cb 0.00 -2.25 0.68 0.00 -0.55 0.00 0.00 41.25 39.13 1q81 s ASN 36 CO 0.00 -0.97 1.44 1.41 -2.79 0.00 0.00 177.10 176.20 1q81 n HIS 37 N 5.70 0.00 -0.92 0.43 8.25 -1.26 -2.78 115.22 124.64 1q81 n HIS 37 Ca -0.12 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.42 1q81 n HIS 37 Cb 0.41 -0.41 0.31 0.00 1.12 0.00 0.00 29.99 31.42 1q81 n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1q81 n LYS 38 N -1.41 3.64 -1.75 -0.41 5.02 -1.26 -4.99 118.16 117.00 1q81 n LYS 38 Ca 0.05 -2.93 -0.42 0.00 -2.02 0.00 0.00 58.31 52.99 1q81 n LYS 38 Cb 0.15 -1.98 -0.02 0.00 -0.02 0.00 0.00 35.03 33.16 1q81 n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1q81 s ARG 39 N -2.71 4.12 -0.09 1.97 0.52 -1.12 -4.85 118.95 116.80 1q81 s ARG 39 Ca 0.46 2.60 0.01 0.00 -0.52 0.00 0.00 55.73 58.28 1q81 s ARG 39 Cb 0.36 -3.04 0.02 0.00 0.52 0.00 0.00 34.95 32.80 1q81 s ARG 39 CO 0.12 -0.69 -0.10 0.50 0.02 0.00 0.00 175.30 175.15 1q81 s ARG 40 N 0.24 1.64 -0.07 3.54 3.52 -1.26 -5.09 118.95 121.47 1q81 s ARG 40 Ca 0.68 -0.36 -0.11 0.00 -0.13 0.00 0.00 55.73 55.82 1q81 s ARG 40 Cb -0.49 -1.49 -0.05 0.00 -1.56 0.00 0.00 34.95 31.37 1q81 s ARG 40 CO 0.41 -0.09 0.27 -1.58 -0.81 0.00 0.00 175.30 173.50 1q81 s HIS 41 N 1.08 3.64 0.34 5.12 5.65 -1.26 -4.99 115.29 124.87 1q81 s HIS 41 Ca -0.07 0.73 0.05 0.00 0.25 0.00 0.00 55.06 56.02 1q81 s HIS 41 Cb -0.14 -2.13 0.70 0.00 -1.18 0.00 0.00 32.58 29.83 1q81 s HIS 41 CO -0.01 0.65 1.93 0.11 -0.65 0.00 0.00 174.74 176.77 1q81 h TRP 42 N 5.03 0.84 0.00 3.88 5.08 -2.00 -1.48 115.95 127.31 1q81 h TRP 42 Ca -0.52 0.02 -0.14 0.00 1.08 0.00 0.00 58.89 59.33 1q81 h TRP 42 Cb 1.22 -0.28 -0.02 0.00 -3.00 0.00 0.00 29.16 27.08 1q81 h TRP 42 CO 0.72 0.43 -0.80 -0.09 -1.28 0.00 0.00 178.44 177.42 1q81 h ARG 43 N 0.82 0.00 -0.27 0.12 2.43 -2.05 -3.39 114.38 112.04 1q81 h ARG 43 Ca 0.35 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.42 1q81 h ARG 43 Cb 0.31 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.85 1q81 h ARG 43 CO -0.13 0.93 -0.27 0.00 -1.51 0.00 0.00 179.97 178.99 1q81 h ARG 44 N -1.00 0.53 0.00 0.20 2.47 -1.99 -3.46 114.38 111.14 1q81 h ARG 44 Ca -0.21 -0.21 -0.17 0.00 -1.26 0.00 0.00 59.98 58.12 1q81 h ARG 44 Cb 1.14 -0.03 0.01 0.00 -1.65 0.00 0.00 29.97 29.44 1q81 h ARG 44 CO -0.13 0.76 -0.03 0.09 0.56 0.00 0.00 179.97 181.21 1q81 n ASN 45 N -4.10 0.85 -3.66 7.04 3.02 -0.56 -5.00 115.26 112.85 1q81 n ASN 45 Ca -0.00 -1.55 -0.09 0.00 -0.03 0.00 0.00 54.58 52.91 1q81 n ASN 45 Cb 0.43 -0.13 -0.10 0.00 -0.61 0.00 0.00 39.78 39.37 1q81 n ASN 45 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1q81 s ASP 46 N -2.22 -0.28 1.07 6.41 -1.08 -1.26 -4.84 116.67 114.46 1q81 s ASP 46 Ca 0.20 0.99 -0.18 0.00 -0.52 0.00 0.00 52.55 53.04 1q81 s ASP 46 Cb -0.02 1.32 0.24 0.00 -1.46 0.00 0.00 42.92 43.01 1q81 s ASP 46 CO 0.12 -0.23 1.25 0.42 0.52 0.00 0.00 175.17 177.26 1q81 s THR 47 N 2.53 1.83 0.72 1.71 -4.23 -1.26 -5.07 115.64 111.87 1q81 s THR 47 Ca -0.02 0.00 -0.04 0.00 -1.18 0.00 0.00 61.69 60.44 1q81 s THR 47 Cb -0.12 -2.80 0.15 0.00 1.34 0.00 0.00 72.50 71.07 1q81 s THR 47 CO -0.13 0.00 0.99 0.47 -0.54 0.00 0.00 174.62 175.41 1q81 n ASP 48 N -4.20 0.89 0.00 3.99 10.43 -1.26 -5.28 116.55 121.13 1q81 n ASP 48 Ca 0.15 -1.85 0.00 0.00 2.57 0.00 0.00 54.79 55.66 1q81 n ASP 48 Cb 0.59 -0.68 0.00 0.00 1.84 0.00 0.00 41.12 42.87 1q81 n ASP 48 CO 0.00 0.00 0.00 -0.62 -1.07 0.00 0.00 177.20 175.51