#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n8r s LYS 2 N 0.00 3.05 0.05 1.61 -0.14 -1.26 -5.11 119.74 117.94 1n8r s LYS 2 Ca 0.00 -0.84 -0.11 0.00 -1.36 0.00 0.00 55.97 53.66 1n8r s LYS 2 Cb 0.00 -3.03 -0.06 0.00 -1.68 0.00 0.00 37.83 33.06 1n8r s LYS 2 CO 0.00 -0.34 0.39 -1.59 -0.76 0.00 0.00 175.35 173.05 1n8r s LYS 3 N 1.40 3.78 0.79 1.68 -2.85 -1.26 -5.10 119.74 118.17 1n8r s LYS 3 Ca 0.02 0.21 -0.05 0.00 -1.00 0.00 0.00 55.97 55.15 1n8r s LYS 3 Cb -0.16 -3.06 0.15 0.00 -2.06 0.00 0.00 37.83 32.70 1n8r s LYS 3 CO -0.03 0.60 1.08 -1.54 0.10 0.00 0.00 175.35 175.56 1n8r s SER 4 N -1.57 4.02 0.11 0.03 1.04 -1.26 -4.87 113.70 111.20 1n8r s SER 4 Ca 0.30 -0.17 -0.19 0.00 0.48 0.00 0.00 55.95 56.37 1n8r s SER 4 Cb -0.14 -0.12 -0.07 0.00 0.10 0.00 0.00 66.02 65.79 1n8r s SER 4 CO 0.16 -2.09 1.67 0.50 0.98 0.00 0.00 173.24 174.46 1n8r h LYS 5 N -0.83 0.35 0.15 4.02 3.64 -1.98 -0.54 116.57 121.37 1n8r h LYS 5 Ca -0.39 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.93 1n8r h LYS 5 Cb 1.26 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 1n8r h LYS 5 CO 0.40 0.36 -0.07 0.00 -2.27 0.00 0.00 179.45 177.87 1n8r h ALA 6 N 0.97 -0.20 -0.80 5.00 0.00 -1.99 -0.95 119.26 121.28 1n8r h ALA 6 Ca 0.08 -0.05 0.14 0.00 0.00 0.00 0.00 54.91 55.08 1n8r h ALA 6 Cb 0.13 0.08 -0.09 0.00 0.00 0.00 0.00 17.79 17.91 1n8r h ALA 6 CO -0.01 -0.60 0.38 1.15 0.00 0.00 0.00 179.25 180.17 1n8r h THR 7 N -0.22 0.71 -0.35 0.00 2.02 -1.92 0.19 112.91 113.35 1n8r h THR 7 Ca -0.02 -0.19 -0.06 0.00 0.77 0.00 0.00 66.41 66.91 1n8r h THR 7 Cb 0.17 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 66.67 1n8r h THR 7 CO 0.03 0.10 -0.03 0.50 0.37 0.00 0.00 175.52 176.50 1n8r h LYS 8 N 0.56 0.55 -0.32 6.66 3.64 -0.53 -0.21 116.57 126.91 1n8r h LYS 8 Ca 0.44 -0.13 -0.05 0.00 -1.27 0.00 0.00 60.65 59.64 1n8r h LYS 8 Cb 0.62 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.35 1n8r h LYS 8 CO -0.37 0.59 0.01 0.87 -2.27 0.00 0.00 179.45 178.28 1n8r h LYS 9 N 0.52 0.56 -0.38 1.90 1.57 0.66 -1.91 116.57 119.50 1n8r h LYS 9 Ca 0.11 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1n8r h LYS 9 Cb 0.38 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.62 1n8r h LYS 9 CO 0.01 0.69 0.24 0.00 -0.57 0.00 0.00 179.45 179.82 1n8r h ARG 10 N 0.36 0.51 -0.51 3.15 3.08 -0.48 -0.06 114.38 120.43 1n8r h ARG 10 Ca 0.09 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.08 1n8r h ARG 10 Cb 0.43 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.35 1n8r h ARG 10 CO 0.02 0.36 0.23 -0.07 -1.07 0.00 0.00 179.97 179.43 1n8r h LEU 11 N 0.50 0.65 -0.14 3.04 3.38 -0.99 -1.40 115.31 120.35 1n8r h LEU 11 Ca 0.14 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.04 1n8r h LEU 11 Cb -0.02 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.55 1n8r h LEU 11 CO -0.03 0.57 0.09 0.00 0.09 0.00 0.00 178.44 179.16 1n8r h ALA 12 N 1.53 0.18 -0.26 1.53 0.00 -0.53 -0.42 119.26 121.29 1n8r h ALA 12 Ca 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1n8r h ALA 12 Cb 0.11 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1n8r h ALA 12 CO -0.02 -0.31 0.17 -0.22 0.00 0.00 0.00 179.25 178.87 1n8r h LYS 13 N 0.16 0.35 -0.69 0.00 3.64 -0.61 -1.73 116.57 117.69 1n8r h LYS 13 Ca 0.05 -0.02 0.13 0.00 -1.27 0.00 0.00 60.65 59.54 1n8r h LYS 13 Cb 0.03 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 31.72 1n8r h LYS 13 CO -0.01 0.24 0.47 -0.07 -2.27 0.00 0.00 179.45 177.81 1n8r h LEU 14 N 0.35 0.39 -0.29 5.20 3.38 -0.91 0.71 115.31 124.14 1n8r h LEU 14 Ca 0.10 0.02 -0.14 0.00 0.09 0.00 0.00 57.88 57.95 1n8r h LEU 14 Cb -0.03 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 1n8r h LEU 14 CO -0.02 0.21 -0.35 -0.78 0.09 0.00 0.00 178.44 177.59 1n8r h ASP 15 N 0.42 0.81 -0.61 -0.43 3.58 -0.25 -2.99 116.42 116.94 1n8r h ASP 15 Ca 0.33 -0.49 -0.06 0.00 0.42 0.00 0.00 57.03 57.23 1n8r h ASP 15 Cb 0.72 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 41.52 1n8r h ASP 15 CO -0.10 1.14 0.15 -1.13 -2.88 0.00 0.00 179.24 176.42 1n8r h ASN 16 N 0.49 0.93 0.39 2.28 -0.00 -0.12 -1.48 115.58 118.08 1n8r h ASN 16 Ca 0.04 -0.23 0.00 0.00 -0.00 0.00 0.00 56.30 56.10 1n8r h ASN 16 Cb 0.94 -0.25 0.00 0.00 -0.00 0.00 0.00 38.32 39.01 1n8r h ASN 16 CO 0.08 0.92 0.00 0.00 -0.00 0.00 0.00 177.43 178.44 1n8r n GLN 17 N -4.34 0.16 -0.15 6.67 6.02 -0.15 -2.31 117.38 123.27 1n8r n GLN 17 Ca 0.03 0.51 0.01 0.00 -0.01 0.00 0.00 57.00 57.54 1n8r n GLN 17 Cb 0.24 -1.87 0.07 0.00 1.02 0.00 0.00 30.24 29.70 1n8r n GLN 17 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1n8r n ASN 18 N -2.18 1.71 -4.94 1.08 4.05 -0.56 -4.80 115.26 109.62 1n8r n ASN 18 Ca 0.01 -2.15 -0.21 0.00 0.45 0.00 0.00 54.58 52.68 1n8r n ASN 18 Cb 0.14 -0.47 0.04 0.00 1.23 0.00 0.00 39.78 40.72 1n8r n ASN 18 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 177.26 173.27 1n8r s SER 19 N -0.27 5.19 0.21 1.20 1.04 -0.98 -4.87 113.70 115.21 1n8r s SER 19 Ca 0.10 -0.15 -0.04 0.00 0.48 0.00 0.00 55.95 56.34 1n8r s SER 19 Cb 0.07 -0.67 -0.05 0.00 0.10 0.00 0.00 66.02 65.47 1n8r s SER 19 CO 0.03 -1.20 0.44 -0.60 0.98 0.00 0.00 173.24 172.89 1n8r s ARG 20 N -4.76 3.60 0.01 4.02 3.52 -1.26 -4.97 118.95 119.11 1n8r s ARG 20 Ca 0.58 -0.13 -0.31 0.00 -0.13 0.00 0.00 55.73 55.75 1n8r s ARG 20 Cb -0.09 -2.78 -0.10 0.00 -1.56 0.00 0.00 34.95 30.42 1n8r s ARG 20 CO 0.39 0.37 1.96 0.28 -0.81 0.00 0.00 175.30 177.48 1n8r n VAL 21 N -0.46 0.74 -1.70 7.11 0.31 -1.26 -4.88 118.33 118.19 1n8r n VAL 21 Ca -0.03 -0.13 -0.43 0.00 -0.01 0.00 0.00 64.34 63.74 1n8r n VAL 21 Cb 0.53 -2.24 -0.02 0.00 -0.91 0.00 0.00 33.84 31.21 1n8r n VAL 21 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 1n8r n PRO 22 N 7.38 2.25 -0.31 5.55 -0.04 -1.26 -4.88 135.00 143.69 1n8r n PRO 22 Ca 0.21 0.79 0.15 0.00 -0.04 0.00 0.00 63.50 64.61 1n8r n PRO 22 Cb 0.39 -2.46 0.30 0.00 -0.04 0.00 0.00 33.50 31.69 1n8r n PRO 22 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1n8r h ALA 23 N 3.70 1.26 -0.05 0.55 0.00 -2.02 0.14 119.26 122.83 1n8r h ALA 23 Ca -0.46 0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1n8r h ALA 23 Cb 1.27 0.45 -0.00 0.00 0.00 0.00 0.00 17.79 19.50 1n8r h ALA 23 CO 0.71 -0.55 0.02 0.11 0.00 0.00 0.00 179.25 179.54 1n8r h TRP 24 N 0.09 0.07 -0.01 0.00 5.08 -2.01 -1.27 115.95 117.90 1n8r h TRP 24 Ca 0.58 0.00 -0.07 0.00 1.08 0.00 0.00 58.89 60.49 1n8r h TRP 24 Cb 1.22 -0.02 -0.01 0.00 -3.00 0.00 0.00 29.16 27.35 1n8r h TRP 24 CO -0.36 0.06 -0.30 0.28 -1.28 0.00 0.00 178.44 176.84 1n8r h VAL 25 N 0.07 1.22 -0.37 0.12 2.07 -1.06 -0.93 116.25 117.38 1n8r h VAL 25 Ca 0.02 -1.06 -0.01 0.00 0.82 0.00 0.00 66.70 66.46 1n8r h VAL 25 Cb 0.03 1.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.34 1n8r h VAL 25 CO -0.00 0.31 0.18 0.24 0.02 0.00 0.00 177.57 178.32 1n8r h MET 26 N 0.02 0.53 -0.30 1.57 2.86 -1.24 -1.19 114.93 117.17 1n8r h MET 26 Ca 0.00 -0.07 -0.16 0.00 -2.06 0.00 0.00 59.70 57.41 1n8r h MET 26 Cb 0.55 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 32.11 1n8r h MET 26 CO 0.04 0.46 -0.44 -0.07 1.06 0.00 0.00 176.91 177.97 1n8r h LEU 27 N 0.46 0.91 -1.56 1.22 3.38 -1.41 -0.55 115.31 117.77 1n8r h LEU 27 Ca 0.13 -0.51 -0.02 0.00 0.09 0.00 0.00 57.88 57.57 1n8r h LEU 27 Cb 0.11 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.59 1n8r h LEU 27 CO -0.02 1.24 -0.09 0.50 0.09 0.00 0.00 178.44 180.16 1n8r h LYS 28 N 0.61 0.00 -0.22 1.13 3.64 -1.08 -2.74 116.57 117.90 1n8r h LYS 28 Ca 0.03 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1n8r h LYS 28 Cb 1.04 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.86 1n8r h LYS 28 CO 0.10 0.09 0.00 0.25 -2.27 0.00 0.00 179.45 177.62 1n8r n THR 29 N -3.28 0.58 -3.15 1.00 -2.24 -0.46 -4.96 114.28 101.78 1n8r n THR 29 Ca -0.00 -0.79 -0.20 0.00 -2.27 0.00 0.00 64.05 60.79 1n8r n THR 29 Cb 0.31 0.81 -0.01 0.00 -2.10 0.00 0.00 70.33 69.35 1n8r n THR 29 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1n8r n ASP 30 N 0.62 -3.46 -1.20 3.42 8.00 -0.47 -5.03 116.55 118.43 1n8r n ASP 30 Ca 0.10 -0.23 0.00 0.00 0.71 0.00 0.00 54.79 55.37 1n8r n ASP 30 Cb 0.38 -2.90 0.00 0.00 -0.02 0.00 0.00 41.12 38.58 1n8r n ASP 30 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1n8r n GLU 31 N -3.46 -3.42 0.00 -1.24 1.02 -0.34 -5.03 120.64 108.17 1n8r n GLU 31 Ca -0.03 2.53 0.00 0.00 -0.02 0.00 0.00 57.16 59.64 1n8r n GLU 31 Cb 0.55 -2.84 0.00 0.00 -0.02 0.00 0.00 31.44 29.13 1n8r n GLU 31 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1n8r n ARG 35 N -0.66 0.00 -3.74 3.49 1.74 -1.26 -5.06 116.66 111.18 1n8r n ARG 35 Ca 0.00 0.00 -0.37 0.00 -0.77 0.00 0.00 57.85 56.71 1n8r n ARG 35 Cb 0.00 0.00 -0.11 0.00 -1.02 0.00 0.00 32.46 31.33 1n8r n ARG 35 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1n8r s ASN 36 N 0.00 5.33 0.00 0.55 3.84 -1.26 -4.93 114.94 118.47 1n8r s ASN 36 Ca 0.00 -1.75 0.23 0.00 0.21 0.00 0.00 52.86 51.55 1n8r s ASN 36 Cb 0.00 -1.87 1.26 0.00 -0.55 0.00 0.00 41.25 40.10 1n8r s ASN 36 CO 0.00 -0.50 1.76 1.41 -2.79 0.00 0.00 177.10 176.98 1n8r n HIS 37 N 4.71 0.00 -0.98 0.43 8.25 -1.26 -3.22 115.22 123.14 1n8r n HIS 37 Ca -0.07 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.47 1n8r n HIS 37 Cb 0.42 -0.17 0.31 0.00 1.12 0.00 0.00 29.99 31.67 1n8r n HIS 37 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1n8r n LYS 38 N -1.17 3.57 -1.88 -0.41 5.02 -1.26 -4.99 118.16 117.03 1n8r n LYS 38 Ca 0.14 -2.97 -0.42 0.00 -2.02 0.00 0.00 58.31 53.04 1n8r n LYS 38 Cb 0.14 -2.00 -0.03 0.00 -0.02 0.00 0.00 35.03 33.12 1n8r n LYS 38 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1n8r s ARG 39 N -2.84 4.19 -0.10 1.97 0.52 -1.20 -4.81 118.95 116.70 1n8r s ARG 39 Ca 0.47 2.42 -0.00 0.00 -0.52 0.00 0.00 55.73 58.09 1n8r s ARG 39 Cb 0.37 -3.17 0.02 0.00 0.52 0.00 0.00 34.95 32.70 1n8r s ARG 39 CO 0.11 -0.65 -0.06 0.50 0.02 0.00 0.00 175.30 175.22 1n8r s ARG 40 N 1.25 1.26 0.15 3.54 3.52 -1.26 -5.08 118.95 122.34 1n8r s ARG 40 Ca 0.71 -0.16 -0.14 0.00 -0.13 0.00 0.00 55.73 56.01 1n8r s ARG 40 Cb -0.45 -1.37 -0.07 0.00 -1.56 0.00 0.00 34.95 31.50 1n8r s ARG 40 CO 0.31 -0.24 0.55 -1.58 -0.81 0.00 0.00 175.30 173.53 1n8r s HIS 41 N 1.65 3.59 0.44 5.12 5.65 -1.26 -4.98 115.29 125.50 1n8r s HIS 41 Ca 0.03 1.05 0.15 0.00 0.25 0.00 0.00 55.06 56.53 1n8r s HIS 41 Cb -0.13 -2.36 1.00 0.00 -1.18 0.00 0.00 32.58 29.91 1n8r s HIS 41 CO -0.06 0.42 1.98 0.11 -0.65 0.00 0.00 174.74 176.53 1n8r h TRP 42 N 3.47 0.00 0.00 3.88 5.08 -2.01 -1.80 115.95 124.57 1n8r h TRP 42 Ca -0.48 0.00 -0.34 0.00 1.08 0.00 0.00 58.89 59.14 1n8r h TRP 42 Cb 1.19 0.00 -0.05 0.00 -3.00 0.00 0.00 29.16 27.30 1n8r h TRP 42 CO 0.65 0.20 -1.87 -2.13 -1.28 0.00 0.00 178.44 174.02 1n8r n ARG 43 N -4.24 0.58 0.15 0.12 0.63 -1.26 -4.49 116.66 108.15 1n8r n ARG 43 Ca -0.02 0.43 -0.00 0.00 -0.92 0.00 0.00 57.85 57.34 1n8r n ARG 43 Cb 0.27 -1.63 0.24 0.00 0.45 0.00 0.00 32.46 31.79 1n8r n ARG 43 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1n8r h ARG 44 N -1.00 0.03 -6.08 -0.14 2.47 -1.98 -3.45 114.38 104.23 1n8r h ARG 44 Ca -0.52 -0.02 -0.55 0.00 -1.26 0.00 0.00 59.98 57.64 1n8r h ARG 44 Cb 1.45 0.00 -0.04 0.00 -1.65 0.00 0.00 29.97 29.74 1n8r h ARG 44 CO -0.31 0.53 -0.31 -0.80 0.56 0.00 0.00 179.97 179.64 1n8r s ASN 45 N -6.89 4.78 -0.01 7.04 0.01 -0.68 -4.98 114.94 114.21 1n8r s ASN 45 Ca -0.02 -1.06 0.01 0.00 -0.71 0.00 0.00 52.86 51.07 1n8r s ASN 45 Cb 0.13 0.11 0.01 0.00 0.41 0.00 0.00 41.25 41.91 1n8r s ASN 45 CO 0.75 -0.99 -0.01 -0.62 -1.51 0.00 0.00 177.10 174.72 1n8r s ASP 46 N -4.27 0.28 0.76 -1.22 -1.08 -1.26 -4.74 116.67 105.14 1n8r s ASP 46 Ca 0.41 -0.03 -0.03 0.00 -0.52 0.00 0.00 52.55 52.38 1n8r s ASP 46 Cb -0.03 -0.09 0.14 0.00 -1.46 0.00 0.00 42.92 41.48 1n8r s ASP 46 CO 0.25 -0.03 1.04 0.42 0.52 0.00 0.00 175.17 177.37 1n8r s THR 47 N 0.41 2.12 0.79 1.71 -4.23 -1.26 -5.10 115.64 110.08 1n8r s THR 47 Ca -0.04 -0.50 -0.04 0.00 -1.18 0.00 0.00 61.69 59.93 1n8r s THR 47 Cb -0.06 -2.62 0.15 0.00 1.34 0.00 0.00 72.50 71.31 1n8r s THR 47 CO -0.01 0.00 1.09 -1.81 -0.54 0.00 0.00 174.62 173.35 1n8r s ASP 48 N -4.75 3.97 0.00 3.99 -0.00 -1.26 -5.28 116.67 113.34 1n8r s ASP 48 Ca 0.67 -0.27 0.00 0.00 -0.00 0.00 0.00 52.55 52.95 1n8r s ASP 48 Cb -0.05 0.02 0.00 0.00 -0.00 0.00 0.00 42.92 42.89 1n8r s ASP 48 CO 0.46 -2.13 0.00 -0.62 -0.00 0.00 0.00 175.17 172.87