#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2waq n GLN 39 N 0.00 -2.32 -1.61 0.38 6.02 -1.26 -4.95 117.38 113.64 2waq n GLN 39 Ca 0.00 0.79 -0.33 0.00 -0.01 0.00 0.00 57.00 57.45 2waq n GLN 39 Cb 0.00 -5.43 0.06 0.00 1.02 0.00 0.00 30.24 25.89 2waq n GLN 39 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 2waq n ILE 40 N -3.12 3.34 -0.02 5.09 5.41 -1.26 -4.80 119.36 124.01 2waq n ILE 40 Ca -0.08 -3.48 -0.00 0.00 1.00 0.00 0.00 62.75 60.19 2waq n ILE 40 Cb 0.61 -1.17 -0.00 0.00 -0.71 0.00 0.00 39.64 38.37 2waq n ILE 40 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 2waq h ILE 41 N 1.46 0.00 0.00 1.39 2.04 -2.03 -3.41 117.51 116.96 2waq h ILE 41 Ca 0.54 -0.30 -0.07 0.00 1.00 0.00 0.00 64.86 66.03 2waq h ILE 41 Cb 0.87 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 2waq h ILE 41 CO 1.36 0.00 -0.79 -0.33 0.00 0.00 0.00 178.15 178.39 2waq h GLU 42 N -0.30 0.00 -0.08 2.37 5.08 -2.02 -3.37 114.58 116.26 2waq h GLU 42 Ca 0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.22 2waq h GLU 42 Cb 0.05 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.30 2waq h GLU 42 CO 0.00 0.21 -0.49 -0.07 -1.00 0.00 0.00 179.01 177.66 2waq h LEU 43 N 0.00 0.57 -1.22 1.33 4.07 -1.92 -3.18 115.31 114.96 2waq h LEU 43 Ca -0.05 -0.66 -0.03 0.00 0.08 0.00 0.00 57.88 57.22 2waq h LEU 43 Cb 1.26 -0.17 -0.00 0.00 1.08 0.00 0.00 40.66 42.83 2waq h LEU 43 CO 0.03 1.14 -0.14 -0.07 -1.08 0.00 0.00 178.44 178.32 2waq h LEU 44 N 0.03 0.00 -0.73 1.67 4.07 -1.79 -2.65 115.31 115.91 2waq h LEU 44 Ca -0.04 0.00 -0.11 0.00 0.08 0.00 0.00 57.88 57.81 2waq h LEU 44 Cb 1.15 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.87 2waq h LEU 44 CO 0.10 0.14 -0.25 0.24 -1.08 0.00 0.00 178.44 177.59 2waq h MET 45 N 0.00 0.70 -0.02 1.13 2.86 -1.71 -3.28 114.93 114.61 2waq h MET 45 Ca -0.00 -0.29 -0.24 0.00 -2.06 0.00 0.00 59.70 57.11 2waq h MET 45 Cb 0.66 -0.03 0.01 0.00 0.06 0.00 0.00 31.60 32.30 2waq h MET 45 CO 0.02 0.88 -0.96 -0.22 1.06 0.00 0.00 176.91 177.69 2waq h LYS 46 N 0.61 0.56 0.56 1.72 3.64 -1.46 -3.38 116.57 118.82 2waq h LYS 46 Ca 0.08 -0.58 -0.02 0.00 -1.27 0.00 0.00 60.65 58.86 2waq h LYS 46 Cb 0.74 0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.71 2waq h LYS 46 CO 0.06 1.20 -0.48 -0.91 -2.27 0.00 0.00 179.45 177.05 2waq h ASN 47 N 0.33 -1.28 0.97 4.20 -0.26 -1.55 -3.04 115.58 114.95 2waq h ASN 47 Ca -0.10 0.10 -0.04 0.00 -0.56 0.00 0.00 56.30 55.70 2waq h ASN 47 Cb 1.60 0.41 -0.01 0.00 -1.06 0.00 0.00 38.32 39.26 2waq h ASN 47 CO 0.18 -0.67 -0.20 0.00 -1.06 0.00 0.00 177.43 175.69 2waq h THR 48 N -1.02 0.48 0.01 2.81 1.03 -1.77 -3.00 112.91 111.45 2waq h THR 48 Ca -0.07 -1.06 -0.20 0.00 -0.01 0.00 0.00 66.41 65.08 2waq h THR 48 Cb 0.87 1.75 -0.02 0.00 -1.07 0.00 0.00 68.15 69.68 2waq h THR 48 CO -0.02 0.19 -0.94 -0.08 -0.01 0.00 0.00 175.52 174.67 2waq h GLU 49 N 0.00 0.07 0.05 0.00 4.81 -1.72 -2.42 114.58 115.37 2waq h GLU 49 Ca -0.00 -0.10 -0.28 0.00 -0.13 0.00 0.00 59.36 58.85 2waq h GLU 49 Cb 0.73 0.03 0.02 0.00 0.63 0.00 0.00 28.75 30.17 2waq h GLU 49 CO 0.03 0.95 -1.12 0.82 -0.73 0.00 0.00 179.01 178.96 2waq h ILE 50 N 0.03 1.29 0.00 2.32 2.04 -1.51 -3.18 117.51 118.51 2waq h ILE 50 Ca -0.03 -2.37 0.00 0.00 1.00 0.00 0.00 64.86 63.46 2waq h ILE 50 Cb 1.63 2.52 0.00 0.00 -0.74 0.00 0.00 36.82 40.23 2waq h ILE 50 CO 0.13 0.72 0.00 -0.50 0.00 0.00 0.00 178.15 178.51 2waq h TRP 51 N 0.33 0.00 -0.24 1.37 4.06 -1.55 -1.98 115.95 117.94 2waq h TRP 51 Ca -0.15 0.00 -0.20 0.00 2.06 0.00 0.00 58.89 60.60 2waq h TRP 51 Cb 1.78 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.95 2waq h TRP 51 CO 0.10 0.00 -0.63 0.22 -3.56 0.00 0.00 178.44 174.57 2waq h ASP 52 N 0.00 0.97 0.43 -3.49 1.82 -1.41 -3.29 116.42 111.45 2waq h ASP 52 Ca 0.00 -0.57 0.00 0.00 -0.39 0.00 0.00 57.03 56.07 2waq h ASP 52 Cb 0.29 -0.28 0.00 0.00 0.68 0.00 0.00 39.33 40.02 2waq h ASP 52 CO 0.00 1.37 0.00 0.59 -1.61 0.00 0.00 179.24 179.59 2waq n ASN 53 N -3.99 0.00 -1.54 2.28 4.13 -0.74 -1.55 115.26 113.85 2waq n ASN 53 Ca -0.06 0.44 0.05 0.00 1.68 0.00 0.00 54.58 56.69 2waq n ASN 53 Cb 0.67 -0.47 0.30 0.00 -1.54 0.00 0.00 39.78 38.75 2waq n ASN 53 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 2waq n LEU 54 N -1.47 4.53 0.00 3.41 4.77 -1.23 -4.71 117.00 122.31 2waq n LEU 54 Ca 0.04 -2.30 0.00 0.00 -0.03 0.00 0.00 56.01 53.72 2waq n LEU 54 Cb 0.15 -0.63 0.00 0.00 -2.33 0.00 0.00 43.42 40.60 2waq n LEU 54 CO 0.12 0.54 0.00 0.18 -1.33 0.00 0.00 177.39 176.90 2waq n LEU 55 N 0.49 0.00 0.00 2.23 4.32 -0.60 -5.12 117.00 118.32 2waq n LEU 55 Ca 0.21 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.20 2waq n LEU 55 Cb 0.95 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.75 2waq n LEU 55 CO 0.24 0.00 0.00 -0.46 -1.22 0.00 0.00 177.39 175.95 2waq n ASN 56 N -0.26 0.00 -0.70 -1.43 0.23 -1.24 -5.06 115.26 106.80 2waq n ASN 56 Ca 0.00 0.00 -0.06 0.00 -0.53 0.00 0.00 54.58 53.99 2waq n ASN 56 Cb 0.00 0.17 -0.01 0.00 -2.08 0.00 0.00 39.78 37.86 2waq n ASN 56 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2waq n GLY 57 N -0.45 0.22 2.84 4.83 0.00 -1.26 -5.04 105.19 106.32 2waq n GLY 57 Ca 0.00 -0.64 -0.14 0.00 0.00 0.00 0.00 46.02 45.24 2waq n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2waq s LYS 58 N -4.06 0.02 0.00 1.61 -0.14 -1.26 -4.46 119.74 111.44 2waq s LYS 58 Ca 0.00 0.24 0.00 0.00 -1.36 0.00 0.00 55.97 54.85 2waq s LYS 58 Cb 0.00 -0.19 0.00 0.00 -1.68 0.00 0.00 37.83 35.96 2waq s LYS 58 CO 0.00 -0.15 0.00 -0.89 -0.76 0.00 0.00 175.35 173.55 2waq n ILE 59 N 4.06 0.00 1.31 2.17 5.41 -1.26 -4.19 119.36 126.86 2waq n ILE 59 Ca -0.26 0.00 0.14 0.00 1.00 0.00 0.00 62.75 63.63 2waq n ILE 59 Cb 0.52 0.00 0.49 0.00 -0.71 0.00 0.00 39.64 39.94 2waq n ILE 59 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 2waq n SER 60 N 0.78 0.74 0.21 4.38 3.41 -1.26 -3.10 113.62 118.78 2waq n SER 60 Ca 0.00 -0.71 0.14 0.00 -0.26 0.00 0.00 58.87 58.04 2waq n SER 60 Cb 0.00 0.03 0.42 0.00 -0.26 0.00 0.00 64.21 64.40 2waq n SER 60 CO 0.00 0.00 0.00 1.62 -0.16 0.00 0.00 175.04 176.50 2waq h VAL 61 N 0.87 0.00 0.00 -3.33 3.04 -1.78 0.98 116.25 116.03 2waq h VAL 61 Ca 0.00 -0.65 0.00 0.00 -1.01 0.00 0.00 66.70 65.04 2waq h VAL 61 Cb 0.44 1.61 0.00 0.00 -2.01 0.00 0.00 31.29 31.33 2waq h VAL 61 CO 0.00 0.00 0.00 0.44 -1.01 0.00 0.00 177.57 177.00 2waq h ASP 62 N 0.00 0.00 0.00 3.17 3.32 -1.90 -3.24 116.42 117.78 2waq h ASP 62 Ca 0.00 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 56.75 2waq h ASP 62 Cb 0.71 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.21 2waq h ASP 62 CO 0.00 0.00 -1.97 -0.62 -1.72 0.00 0.00 179.24 174.93 2waq n GLU 63 N -2.98 0.53 0.10 3.56 1.02 -0.57 -3.96 120.64 118.34 2waq n GLU 63 Ca 0.03 0.23 0.04 0.00 -0.02 0.00 0.00 57.16 57.43 2waq n GLU 63 Cb 0.42 -1.41 0.45 0.00 -0.02 0.00 0.00 31.44 30.88 2waq n GLU 63 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2waq h ALA 64 N -0.94 1.67 0.12 0.62 0.00 0.79 0.18 119.26 121.69 2waq h ALA 64 Ca -0.45 -0.10 -0.27 0.00 0.00 0.00 0.00 54.91 54.08 2waq h ALA 64 Cb 1.37 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 19.07 2waq h ALA 64 CO -0.27 0.26 -1.22 0.87 0.00 0.00 0.00 179.25 178.89 2waq h LYS 65 N 0.30 0.33 -0.08 0.00 1.57 -1.77 -2.78 116.57 114.14 2waq h LYS 65 Ca 0.07 -0.51 -0.00 0.00 -1.87 0.00 0.00 60.65 58.34 2waq h LYS 65 Cb 0.15 0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.64 2waq h LYS 65 CO -0.00 1.23 0.03 -0.09 -0.57 0.00 0.00 179.45 180.05 2waq h ARG 66 N 0.11 0.12 -0.39 3.15 2.43 -1.49 -0.98 114.38 117.33 2waq h ARG 66 Ca -0.14 -0.02 0.05 0.00 -0.81 0.00 0.00 59.98 59.06 2waq h ARG 66 Cb 1.93 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 31.44 2waq h ARG 66 CO 0.21 0.24 0.26 -0.07 -1.51 0.00 0.00 179.97 179.09 2waq h LEU 67 N -0.02 0.28 -0.03 3.80 4.07 -0.77 -1.73 115.31 120.90 2waq h LEU 67 Ca 0.03 -0.00 -0.06 0.00 0.08 0.00 0.00 57.88 57.92 2waq h LEU 67 Cb 0.16 -0.06 0.00 0.00 1.08 0.00 0.00 40.66 41.84 2waq h LEU 67 CO -0.00 0.19 -0.22 0.15 -1.08 0.00 0.00 178.44 177.47 2waq h PHE 68 N 0.32 0.29 0.00 1.13 3.57 -1.19 -3.19 116.94 117.87 2waq h PHE 68 Ca 0.17 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.53 2waq h PHE 68 Cb 0.26 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 38.96 2waq h PHE 68 CO -0.00 0.87 0.00 0.93 -2.23 0.00 0.00 178.31 177.87 2waq h GLU 69 N -0.37 0.00 -0.26 1.11 3.07 -1.02 -2.67 114.58 114.44 2waq h GLU 69 Ca -0.02 0.00 -0.05 0.00 -0.50 0.00 0.00 59.36 58.79 2waq h GLU 69 Cb 0.90 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.80 2waq h GLU 69 CO 0.05 0.00 -0.04 -0.44 -1.40 0.00 0.00 179.01 177.17 2waq h ASP 70 N 0.00 0.49 -0.03 1.42 3.45 -1.35 -3.05 116.42 117.36 2waq h ASP 70 Ca 0.00 -0.35 -0.00 0.00 0.43 0.00 0.00 57.03 57.11 2waq h ASP 70 Cb 0.43 -0.13 -0.00 0.00 -0.56 0.00 0.00 39.33 39.07 2waq h ASP 70 CO 0.00 0.72 0.01 0.78 -1.57 0.00 0.00 179.24 179.18 2waq h ASN 71 N 0.25 0.05 -0.07 6.45 4.21 -1.47 -2.19 115.58 122.81 2waq h ASN 71 Ca 0.07 -0.00 -0.09 0.00 1.21 0.00 0.00 56.30 57.49 2waq h ASN 71 Cb 0.50 -0.01 -0.01 0.00 -1.12 0.00 0.00 38.32 37.67 2waq h ASN 71 CO 0.02 0.06 -0.22 0.22 -1.29 0.00 0.00 177.43 176.22 2waq h TYR 72 N 0.06 0.53 -0.34 1.19 3.20 -1.43 -2.89 116.97 117.29 2waq h TYR 72 Ca 0.02 -0.11 -0.06 0.00 3.14 0.00 0.00 58.73 61.72 2waq h TYR 72 Cb 0.03 -0.13 -0.04 0.00 1.54 0.00 0.00 36.73 38.13 2waq h TYR 72 CO 0.00 0.67 0.08 1.63 -1.64 0.00 0.00 178.16 178.90 2waq n LYS 73 N -4.14 2.66 -0.03 1.82 4.76 -0.83 -3.72 118.16 118.69 2waq n LYS 73 Ca -0.00 -1.58 0.02 0.00 -2.87 0.00 0.00 58.31 53.88 2waq n LYS 73 Cb 0.39 -1.82 -0.10 0.00 -1.84 0.00 0.00 35.03 31.65 2waq n LYS 73 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2waq n ASP 74 N 0.16 1.97 0.23 4.39 9.92 -1.09 -4.67 116.55 127.46 2waq n ASP 74 Ca 0.18 0.00 0.07 0.00 -0.53 0.00 0.00 54.79 54.51 2waq n ASP 74 Cb 0.82 1.31 0.54 0.00 -0.64 0.00 0.00 41.12 43.16 2waq n ASP 74 CO 0.00 0.00 0.00 1.88 0.13 0.00 0.00 177.20 179.21 2waq h TYR 75 N 0.00 0.00 -0.63 1.24 0.05 -1.71 -2.96 116.97 112.96 2waq h TYR 75 Ca -0.12 0.00 -0.29 0.00 0.05 0.00 0.00 58.73 58.37 2waq h TYR 75 Cb 1.02 0.00 -0.17 0.00 1.01 0.00 0.00 36.73 38.59 2waq h TYR 75 CO 0.00 0.18 0.37 -0.85 -1.05 0.00 0.00 178.16 176.81 2waq n GLU 76 N -4.15 2.15 -0.72 4.88 0.00 -1.26 -5.01 120.64 116.53 2waq n GLU 76 Ca -0.02 -2.05 0.00 0.00 0.00 0.00 0.00 57.16 55.08 2waq n GLU 76 Cb 0.25 -1.84 0.00 0.00 0.00 0.00 0.00 31.44 29.86 2waq n GLU 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.13 178.30 2waq n LYS 77 N -0.44 -2.07 -4.63 3.44 0.00 -1.12 -5.09 118.16 108.26 2waq n LYS 77 Ca 0.37 1.54 -0.28 0.00 0.00 0.00 0.00 58.31 59.94 2waq n LYS 77 Cb 1.23 -1.73 -0.09 0.00 0.00 0.00 0.00 35.03 34.43 2waq n LYS 77 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2waq s ARG 78 N -4.94 1.98 0.13 1.64 0.52 -1.26 -5.03 118.95 112.00 2waq s ARG 78 Ca 0.00 -2.18 0.03 0.00 -0.52 0.00 0.00 55.73 53.05 2waq s ARG 78 Cb 0.00 -1.35 -0.01 0.00 0.52 0.00 0.00 34.95 34.11 2waq s ARG 78 CO 0.00 -0.23 0.11 -0.25 0.02 0.00 0.00 175.30 174.95 2waq n ASP 79 N -1.06 -0.28 -5.00 0.23 8.00 -1.26 -5.18 116.55 112.00 2waq n ASP 79 Ca -0.09 -1.83 -0.18 0.00 0.71 0.00 0.00 54.79 53.39 2waq n ASP 79 Cb 0.67 0.65 0.01 0.00 -0.02 0.00 0.00 41.12 42.42 2waq n ASP 79 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 2waq s SER 80 N -1.89 5.72 0.05 -2.24 0.15 -1.26 -5.04 113.70 109.19 2waq s SER 80 Ca 0.15 -0.28 -0.37 0.00 0.70 0.00 0.00 55.95 56.15 2waq s SER 80 Cb 0.01 -0.89 -0.16 0.00 -1.71 0.00 0.00 66.02 63.27 2waq s SER 80 CO 0.11 -0.70 1.44 -1.14 1.20 0.00 0.00 173.24 174.15 2waq n ARG 81 N -1.84 1.34 -0.52 5.44 0.63 -1.26 -5.37 116.66 115.07 2waq n ARG 81 Ca 0.05 0.48 0.00 0.00 -0.92 0.00 0.00 57.85 57.47 2waq n ARG 81 Cb 0.59 -2.16 0.00 0.00 0.45 0.00 0.00 32.46 31.34 2waq n ARG 81 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99