#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ayb n ARG 5 N 0.00 0.29 -0.03 5.56 1.85 -1.26 -2.87 116.66 120.19 1ayb n ARG 5 Ca 0.00 0.00 0.12 0.00 -1.00 0.00 0.00 57.85 56.97 1ayb n ARG 5 Cb 0.00 -1.03 0.52 0.00 -1.05 0.00 0.00 32.46 30.90 1ayb n ARG 5 CO 0.00 0.00 0.00 -2.67 -0.01 0.00 0.00 177.63 174.95 1ayb n TRP 6 N -0.30 0.09 -3.62 2.89 4.27 -1.26 -4.59 117.44 114.92 1ayb n TRP 6 Ca 0.00 -0.04 -0.36 0.00 -3.89 0.00 0.00 57.50 53.21 1ayb n TRP 6 Cb 0.02 0.00 -0.08 0.00 -1.36 0.00 0.00 31.31 29.89 1ayb n TRP 6 CO 0.00 0.00 0.00 0.12 -2.29 0.00 0.00 177.69 175.52 1ayb s PHE 7 N -1.91 3.43 -0.27 -2.67 5.36 -1.14 -0.41 117.98 120.37 1ayb s PHE 7 Ca 0.35 0.47 -0.00 0.00 -0.96 0.00 0.00 56.93 56.78 1ayb s PHE 7 Cb 0.18 -2.27 0.08 0.00 -0.34 0.00 0.00 43.02 40.67 1ayb s PHE 7 CO 0.28 0.25 0.05 -1.01 -1.46 0.00 0.00 175.22 173.33 1ayb s HIS 8 N 0.46 1.88 -0.45 10.12 3.76 0.28 -4.94 115.29 126.40 1ayb s HIS 8 Ca 0.13 -1.67 0.23 0.00 -0.15 0.00 0.00 55.06 53.60 1ayb s HIS 8 Cb -0.12 -1.65 0.26 0.00 1.11 0.00 0.00 32.58 32.17 1ayb s HIS 8 CO 0.01 -0.81 1.33 -1.00 -0.85 0.00 0.00 174.74 173.42 1ayb h PRO 9 N 8.05 0.00 0.00 8.40 0.13 -1.96 -3.32 132.00 143.30 1ayb h PRO 9 Ca -0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.99 1ayb h PRO 9 Cb 1.05 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.18 1ayb h PRO 9 CO 0.44 0.00 -0.63 -2.95 -0.23 0.00 0.00 178.00 174.63 1ayb h ASN 10 N 0.00 0.00 -3.13 1.44 -1.07 -1.96 -3.43 115.58 107.43 1ayb h ASN 10 Ca 0.00 -0.03 -0.59 0.00 0.07 0.00 0.00 56.30 55.75 1ayb h ASN 10 Cb 0.90 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 37.11 1ayb h ASN 10 CO 0.00 0.01 -0.25 -0.63 0.07 0.00 0.00 177.43 176.64 1ayb s ILE 11 N -3.28 5.10 0.55 6.14 1.01 -1.26 -5.09 121.20 124.36 1ayb s ILE 11 Ca 0.03 0.40 0.02 0.00 0.00 0.00 0.00 60.65 61.11 1ayb s ILE 11 Cb 0.09 -3.64 0.04 0.00 0.01 0.00 0.00 42.46 38.96 1ayb s ILE 11 CO 0.74 0.24 0.77 0.42 0.00 0.00 0.00 174.94 177.11 1ayb s THR 12 N -1.45 2.63 0.22 2.92 -4.23 -1.26 -4.37 115.64 110.11 1ayb s THR 12 Ca 0.35 -0.71 -0.08 0.00 -1.18 0.00 0.00 61.69 60.07 1ayb s THR 12 Cb -0.14 -2.92 0.17 0.00 1.34 0.00 0.00 72.50 70.95 1ayb s THR 12 CO 0.19 0.00 1.75 1.23 -0.54 0.00 0.00 174.62 177.25 1ayb h GLY 13 N 0.08 0.96 0.99 3.99 0.00 -1.99 -2.23 103.07 104.87 1ayb h GLY 13 Ca -0.41 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 46.77 1ayb h GLY 13 CO 0.50 -0.02 0.32 -2.08 0.00 0.00 0.00 176.54 175.26 1ayb h VAL 14 N 0.46 1.18 -0.41 4.60 2.07 -1.99 -1.83 116.25 120.34 1ayb h VAL 14 Ca 0.34 -0.46 -0.10 0.00 0.82 0.00 0.00 66.70 67.30 1ayb h VAL 14 Cb 0.43 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.62 1ayb h VAL 14 CO -0.32 0.20 -0.16 -0.33 0.02 0.00 0.00 177.57 176.98 1ayb h GLU 15 N 0.78 0.76 0.00 1.57 5.08 -1.86 -0.11 114.58 120.80 1ayb h GLU 15 Ca 0.20 -0.28 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1ayb h GLU 15 Cb 0.03 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.23 1ayb h GLU 15 CO -0.03 0.88 -0.14 0.00 -1.00 0.00 0.00 179.01 178.71 1ayb h ALA 16 N 1.14 1.75 0.12 3.43 0.00 -0.96 0.23 119.26 124.97 1ayb h ALA 16 Ca 0.11 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1ayb h ALA 16 Cb 0.65 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1ayb h ALA 16 CO 0.05 0.18 -0.06 0.93 0.00 0.00 0.00 179.25 180.35 1ayb h GLU 17 N 0.00 -0.15 -0.74 0.00 3.07 -0.48 -2.64 114.58 113.64 1ayb h GLU 17 Ca -0.00 0.01 0.03 0.00 -0.50 0.00 0.00 59.36 58.90 1ayb h GLU 17 Cb 0.25 0.03 -0.05 0.00 -0.84 0.00 0.00 28.75 28.15 1ayb h GLU 17 CO 0.02 0.24 0.47 -0.91 -1.40 0.00 0.00 179.01 177.43 1ayb h ASN 18 N -0.58 0.77 -0.09 1.42 -0.26 -0.12 -1.27 115.58 115.44 1ayb h ASN 18 Ca -0.02 -0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.70 1ayb h ASN 18 Cb 0.46 -0.17 -0.00 0.00 -1.06 0.00 0.00 38.32 37.55 1ayb h ASN 18 CO 0.03 0.53 -0.03 -0.07 -1.06 0.00 0.00 177.43 176.83 1ayb h LEU 19 N 0.91 0.18 -2.11 1.61 4.07 -1.08 -2.12 115.31 116.78 1ayb h LEU 19 Ca 0.30 -0.38 -0.01 0.00 0.08 0.00 0.00 57.88 57.87 1ayb h LEU 19 Cb 0.02 -0.05 -0.00 0.00 1.08 0.00 0.00 40.66 41.71 1ayb h LEU 19 CO -0.11 0.52 -0.02 -0.07 -1.08 0.00 0.00 178.44 177.68 1ayb h LEU 20 N -0.16 0.00 0.00 1.67 3.38 -1.18 -1.99 115.31 117.03 1ayb h LEU 20 Ca 0.02 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 1ayb h LEU 20 Cb 0.45 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 1ayb h LEU 20 CO 0.01 0.02 -0.35 -0.07 0.09 0.00 0.00 178.44 178.15 1ayb h LEU 21 N 0.00 0.00 0.40 1.67 3.38 -1.17 -3.00 115.31 116.58 1ayb h LEU 21 Ca -0.00 -0.63 -0.02 0.00 0.09 0.00 0.00 57.88 57.32 1ayb h LEU 21 Cb 0.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1ayb h LEU 21 CO 0.00 1.02 -0.19 0.71 0.09 0.00 0.00 178.44 180.07 1ayb h THR 22 N -1.00 0.23 0.00 0.22 1.35 -1.33 -3.37 112.91 109.01 1ayb h THR 22 Ca -0.09 -0.65 0.00 0.00 -0.55 0.00 0.00 66.41 65.13 1ayb h THR 22 Cb 0.87 0.37 0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1ayb h THR 22 CO -0.05 0.05 -0.29 0.54 -0.25 0.00 0.00 175.52 175.52 1ayb n ARG 23 N -5.14 0.01 -3.22 4.72 1.74 -0.76 -4.99 116.66 109.02 1ayb n ARG 23 Ca -0.08 0.01 -0.18 0.00 -0.77 0.00 0.00 57.85 56.82 1ayb n ARG 23 Cb 0.26 -1.51 -0.01 0.00 -1.02 0.00 0.00 32.46 30.18 1ayb n ARG 23 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 1ayb s GLY 24 N -3.03 2.02 0.30 -0.13 0.00 -1.13 -4.99 107.32 100.36 1ayb s GLY 24 Ca 0.12 -1.76 0.04 0.00 0.00 0.00 0.00 44.72 43.13 1ayb s GLY 24 CO 0.63 -1.57 0.03 -1.34 0.00 0.00 0.00 173.10 170.85 1ayb s VAL 25 N -2.40 1.20 0.00 1.40 -7.23 -1.26 -4.84 120.40 107.27 1ayb s VAL 25 Ca 0.52 -2.02 -0.30 0.00 -1.81 0.00 0.00 61.98 58.37 1ayb s VAL 25 Cb -0.07 -2.65 -0.07 0.00 0.56 0.00 0.00 36.38 34.14 1ayb s VAL 25 CO 0.31 -0.11 1.76 -1.81 -0.31 0.00 0.00 175.10 174.95 1ayb s ASP 26 N -3.44 6.58 0.00 4.85 1.01 -1.26 -1.02 116.67 123.39 1ayb s ASP 26 Ca 0.34 2.44 0.00 0.00 0.71 0.00 0.00 52.55 56.04 1ayb s ASP 26 Cb 0.07 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.47 1ayb s ASP 26 CO 0.14 -0.96 0.00 0.61 0.21 0.00 0.00 175.17 175.16 1ayb n GLY 27 N 4.25 1.78 3.74 0.21 0.00 -0.09 -4.93 105.19 110.15 1ayb n GLY 27 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 1ayb n GLY 27 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ayb s SER 28 N -1.86 7.10 0.24 1.61 0.01 -0.19 -0.15 113.70 120.46 1ayb s SER 28 Ca 0.00 2.27 0.02 0.00 1.31 0.00 0.00 55.95 59.54 1ayb s SER 28 Cb 0.00 -2.61 -0.04 0.00 0.21 0.00 0.00 66.02 63.58 1ayb s SER 28 CO 0.00 -0.34 0.19 0.72 0.41 0.00 0.00 173.24 174.22 1ayb s PHE 29 N -0.31 1.35 0.14 2.43 -0.12 -0.54 -0.99 117.98 119.95 1ayb s PHE 29 Ca 0.51 -1.47 -0.24 0.00 -0.05 0.00 0.00 56.93 55.68 1ayb s PHE 29 Cb -0.33 -0.60 0.07 0.00 -0.63 0.00 0.00 43.02 41.53 1ayb s PHE 29 CO 0.38 -0.73 0.72 -0.48 -0.05 0.00 0.00 175.22 175.07 1ayb s LEU 30 N -3.23 -0.43 -0.03 -1.99 0.05 -0.74 -0.28 118.68 112.02 1ayb s LEU 30 Ca 0.39 -0.14 0.06 0.00 0.05 0.00 0.00 54.13 54.49 1ayb s LEU 30 Cb 0.05 2.44 -0.02 0.00 -2.05 0.00 0.00 46.19 46.61 1ayb s LEU 30 CO 0.17 -0.95 -0.20 0.00 -0.55 0.00 0.00 176.35 174.82 1ayb s ALA 31 N -3.58 2.40 0.09 1.48 0.00 0.45 -1.65 121.76 120.95 1ayb s ALA 31 Ca 0.05 -1.06 -0.03 0.00 0.00 0.00 0.00 51.96 50.92 1ayb s ALA 31 Cb -0.02 -0.74 -0.03 0.00 0.00 0.00 0.00 23.12 22.32 1ayb s ALA 31 CO -0.07 0.54 0.05 -0.98 0.00 0.00 0.00 175.76 175.30 1ayb s ARG 32 N -0.68 0.80 0.48 0.00 1.70 -1.03 -0.56 118.95 119.65 1ayb s ARG 32 Ca 0.11 -1.26 -0.22 0.00 -0.47 0.00 0.00 55.73 53.89 1ayb s ARG 32 Cb -0.10 0.25 -0.07 0.00 -0.57 0.00 0.00 34.95 34.46 1ayb s ARG 32 CO -0.00 -0.21 1.14 -2.14 -1.08 0.00 0.00 175.30 173.01 1ayb s PRO 33 N -3.96 3.67 0.16 3.89 0.02 -1.25 -1.55 135.00 135.98 1ayb s PRO 33 Ca 0.14 1.69 -0.28 0.00 0.02 0.00 0.00 61.00 62.56 1ayb s PRO 33 Cb 0.07 -2.28 -0.07 0.00 0.02 0.00 0.00 34.50 32.23 1ayb s PRO 33 CO -0.05 -0.61 0.89 0.45 -0.33 0.00 0.00 177.00 177.35 1ayb s SER 34 N -1.52 7.49 0.01 2.53 0.15 -0.69 -4.66 113.70 117.02 1ayb s SER 34 Ca 0.66 1.77 -0.01 0.00 0.70 0.00 0.00 55.95 59.08 1ayb s SER 34 Cb -0.26 -2.56 -0.27 0.00 -1.71 0.00 0.00 66.02 61.22 1ayb s SER 34 CO 0.31 0.08 0.88 0.07 1.20 0.00 0.00 173.24 175.78 1ayb h LYS 35 N 4.81 0.21 0.19 5.44 -0.00 -1.94 -3.39 116.57 121.89 1ayb h LYS 35 Ca -0.45 -0.35 -0.01 0.00 -0.00 0.00 0.00 60.65 59.84 1ayb h LYS 35 Cb 1.21 0.13 0.00 0.00 -0.00 0.00 0.00 32.23 33.57 1ayb h LYS 35 CO 0.69 1.06 -0.09 0.77 -0.00 0.00 0.00 179.45 181.87 1ayb h SER 36 N 0.06 -0.22 -3.51 7.07 0.02 -1.99 -3.42 113.55 111.56 1ayb h SER 36 Ca -0.23 0.01 -0.72 0.00 -0.84 0.00 0.00 61.79 60.02 1ayb h SER 36 Cb 1.99 0.06 -0.23 0.00 0.14 0.00 0.00 62.40 64.36 1ayb h SER 36 CO 0.15 -0.09 -0.45 0.20 -1.14 0.00 0.00 176.83 175.50 1ayb s ASN 37 N -3.11 5.96 0.18 3.07 -0.87 -1.26 -5.05 114.94 113.87 1ayb s ASN 37 Ca -0.04 -1.00 -0.31 0.00 -1.57 0.00 0.00 52.86 49.95 1ayb s ASN 37 Cb 0.00 -2.11 -0.10 0.00 -0.02 0.00 0.00 41.25 39.03 1ayb s ASN 37 CO 0.11 -0.45 1.53 -2.84 -2.57 0.00 0.00 177.10 172.88 1ayb s PRO 38 N 1.62 4.23 0.00 -0.60 0.02 -1.26 -2.21 135.00 136.80 1ayb s PRO 38 Ca 0.04 2.34 0.00 0.00 0.02 0.00 0.00 61.00 63.39 1ayb s PRO 38 Cb -0.20 -3.15 0.00 0.00 0.02 0.00 0.00 34.50 31.18 1ayb s PRO 38 CO 0.08 -0.56 0.00 0.41 -0.33 0.00 0.00 177.00 176.61 1ayb n GLY 39 N 3.34 0.77 3.66 0.52 0.00 -1.26 -5.03 105.19 107.18 1ayb n GLY 39 Ca 0.12 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.88 1ayb n GLY 39 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ayb n ASP 40 N 0.00 2.80 -4.01 1.61 9.92 -0.94 -4.99 116.55 120.94 1ayb n ASP 40 Ca 0.00 -2.88 -0.08 0.00 -0.53 0.00 0.00 54.79 51.30 1ayb n ASP 40 Cb 0.00 0.02 -0.10 0.00 -0.64 0.00 0.00 41.12 40.39 1ayb n ASP 40 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1ayb s PHE 41 N -2.66 0.34 0.00 1.24 0.08 -1.26 -1.70 117.98 114.03 1ayb s PHE 41 Ca 0.26 -0.71 0.06 0.00 0.12 0.00 0.00 56.93 56.66 1ayb s PHE 41 Cb -0.02 -0.25 -0.02 0.00 -0.57 0.00 0.00 43.02 42.16 1ayb s PHE 41 CO 0.16 -0.28 -0.18 0.99 -0.10 0.00 0.00 175.22 175.82 1ayb s THR 42 N -2.44 1.39 0.15 0.64 2.01 -0.60 -1.11 115.64 115.70 1ayb s THR 42 Ca -0.07 -0.86 -0.17 0.00 0.31 0.00 0.00 61.69 60.90 1ayb s THR 42 Cb -0.03 -1.18 -0.07 0.00 0.01 0.00 0.00 72.50 71.23 1ayb s THR 42 CO -0.04 0.30 0.61 -0.76 -0.69 0.00 0.00 174.62 174.04 1ayb s LEU 43 N -0.65 4.38 -0.10 4.42 1.43 0.65 -2.47 118.68 126.33 1ayb s LEU 43 Ca 0.06 1.23 0.03 0.00 -1.03 0.00 0.00 54.13 54.42 1ayb s LEU 43 Cb -0.07 -3.29 0.01 0.00 0.03 0.00 0.00 46.19 42.87 1ayb s LEU 43 CO 0.00 0.12 -0.19 -0.44 0.23 0.00 0.00 176.35 176.07 1ayb s SER 44 N -1.56 2.64 -0.06 2.29 0.01 -0.66 -0.62 113.70 115.74 1ayb s SER 44 Ca 0.37 -0.48 0.05 0.00 1.31 0.00 0.00 55.95 57.21 1ayb s SER 44 Cb -0.17 -1.21 -0.00 0.00 0.21 0.00 0.00 66.02 64.85 1ayb s SER 44 CO 0.20 0.08 -0.21 -0.69 0.41 0.00 0.00 173.24 173.03 1ayb s VAL 45 N 0.67 1.75 -0.41 3.43 1.01 0.59 -1.80 120.40 125.64 1ayb s VAL 45 Ca -0.12 -0.88 -0.19 0.00 0.00 0.00 0.00 61.98 60.78 1ayb s VAL 45 Cb -0.16 -1.50 0.02 0.00 0.00 0.00 0.00 36.38 34.74 1ayb s VAL 45 CO 0.03 0.49 0.53 -0.60 0.00 0.00 0.00 175.10 175.56 1ayb s ARG 46 N 0.04 3.31 -0.14 2.72 3.52 -0.16 -0.39 118.95 127.85 1ayb s ARG 46 Ca -0.07 -0.45 0.00 0.00 -0.13 0.00 0.00 55.73 55.08 1ayb s ARG 46 Cb -0.14 -3.92 0.03 0.00 -1.56 0.00 0.00 34.95 29.36 1ayb s ARG 46 CO 0.04 -0.86 -0.11 0.50 -0.81 0.00 0.00 175.30 174.06 1ayb s ARG 47 N 2.46 1.96 -1.03 5.12 3.52 0.82 -0.92 118.95 130.88 1ayb s ARG 47 Ca 0.18 -0.48 -0.12 0.00 -0.13 0.00 0.00 55.73 55.19 1ayb s ARG 47 Cb -0.15 -1.95 -0.03 0.00 -1.56 0.00 0.00 34.95 31.26 1ayb s ARG 47 CO 0.16 -0.28 0.81 -1.71 -0.81 0.00 0.00 175.30 173.47 1ayb n ASN 48 N 4.83 -6.12 0.00 -2.12 5.15 -1.26 -1.68 115.26 114.06 1ayb n ASN 48 Ca -0.15 -0.77 0.00 0.00 -0.60 0.00 0.00 54.58 53.06 1ayb n ASN 48 Cb 0.50 -4.17 0.00 0.00 -0.53 0.00 0.00 39.78 35.57 1ayb n ASN 48 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1ayb n GLY 49 N -1.54 2.06 3.70 8.20 0.00 -1.26 -4.99 105.19 111.36 1ayb n GLY 49 Ca -0.08 -0.42 -0.29 0.00 0.00 0.00 0.00 46.02 45.23 1ayb n GLY 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ayb s ALA 50 N -0.42 3.59 -0.09 4.61 0.00 -0.68 -5.05 121.76 123.74 1ayb s ALA 50 Ca 0.00 -1.66 -0.12 0.00 0.00 0.00 0.00 51.96 50.18 1ayb s ALA 50 Cb 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 23.12 23.04 1ayb s ALA 50 CO 0.00 -0.12 0.30 0.08 0.00 0.00 0.00 175.76 176.02 1ayb s VAL 51 N -2.74 5.25 -0.02 0.00 1.01 -1.26 -0.13 120.40 122.51 1ayb s VAL 51 Ca 0.28 0.57 0.06 0.00 0.00 0.00 0.00 61.98 62.88 1ayb s VAL 51 Cb 0.06 -3.60 -0.01 0.00 0.00 0.00 0.00 36.38 32.82 1ayb s VAL 51 CO 0.15 0.52 -0.19 -0.89 0.00 0.00 0.00 175.10 174.69 1ayb s THR 52 N -0.51 1.52 0.04 3.92 2.01 0.48 -4.95 115.64 118.15 1ayb s THR 52 Ca 0.19 -0.81 0.06 0.00 0.31 0.00 0.00 61.69 61.44 1ayb s THR 52 Cb -0.14 -1.28 -0.03 0.00 0.01 0.00 0.00 72.50 71.06 1ayb s THR 52 CO 0.08 0.43 -0.16 -1.00 -0.69 0.00 0.00 174.62 173.28 1ayb s HIS 53 N -0.33 2.61 -0.05 4.92 3.76 -1.26 -0.30 115.29 124.64 1ayb s HIS 53 Ca 0.04 -0.22 0.02 0.00 -0.15 0.00 0.00 55.06 54.75 1ayb s HIS 53 Cb -0.09 -1.49 0.01 0.00 1.11 0.00 0.00 32.58 32.13 1ayb s HIS 53 CO 0.00 0.27 -0.10 0.42 -0.85 0.00 0.00 174.74 174.48 1ayb s ILE 54 N -0.94 0.94 -0.00 0.60 1.01 0.21 -4.94 121.20 118.07 1ayb s ILE 54 Ca 0.15 -0.39 -0.29 0.00 0.00 0.00 0.00 60.65 60.12 1ayb s ILE 54 Cb -0.11 -0.86 -0.03 0.00 0.01 0.00 0.00 42.46 41.47 1ayb s ILE 54 CO 0.06 0.30 0.93 -0.54 0.00 0.00 0.00 174.94 175.70 1ayb s LYS 55 N 0.55 4.55 -0.06 2.79 -0.14 -1.26 -0.26 119.74 125.92 1ayb s LYS 55 Ca -0.10 1.34 -0.14 0.00 -1.36 0.00 0.00 55.97 55.71 1ayb s LYS 55 Cb -0.13 -3.45 -0.05 0.00 -1.68 0.00 0.00 37.83 32.51 1ayb s LYS 55 CO 0.02 -0.02 0.35 0.42 -0.76 0.00 0.00 175.35 175.37 1ayb s ILE 56 N 0.91 5.17 -0.14 2.17 1.01 -0.26 -4.52 121.20 125.54 1ayb s ILE 56 Ca 0.49 0.70 -0.15 0.00 0.00 0.00 0.00 60.65 61.70 1ayb s ILE 56 Cb -0.21 -3.66 -0.05 0.00 0.01 0.00 0.00 42.46 38.56 1ayb s ILE 56 CO 0.27 0.53 0.34 -1.58 0.00 0.00 0.00 174.94 174.50 1ayb s GLN 57 N -0.66 4.25 -0.25 2.79 0.74 0.62 -4.40 119.66 122.75 1ayb s GLN 57 Ca 0.21 0.19 0.01 0.00 0.05 0.00 0.00 55.36 55.82 1ayb s GLN 57 Cb -0.15 -3.42 0.05 0.00 1.10 0.00 0.00 33.01 30.59 1ayb s GLN 57 CO 0.10 0.24 -0.10 1.21 -0.55 0.00 0.00 175.29 176.19 1ayb s ASN 58 N 0.43 4.27 0.00 6.67 2.47 -1.26 -1.50 114.94 126.02 1ayb s ASN 58 Ca 0.19 -1.15 0.24 0.00 0.42 0.00 0.00 52.86 52.56 1ayb s ASN 58 Cb -0.14 -1.59 0.34 0.00 -1.45 0.00 0.00 41.25 38.42 1ayb s ASN 58 CO 0.06 -0.16 1.30 0.35 -3.72 0.00 0.00 177.10 174.93 1ayb n THR 59 N 4.54 0.00 0.00 -5.21 -2.24 0.13 -4.94 114.28 106.56 1ayb n THR 59 Ca -0.16 -0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.47 1ayb n THR 59 Cb 0.45 0.78 0.00 0.00 -2.10 0.00 0.00 70.33 69.46 1ayb n THR 59 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ayb n GLY 60 N 1.40 2.92 0.09 3.38 0.00 -1.26 -4.74 105.19 106.98 1ayb n GLY 60 Ca 0.10 -0.76 0.12 0.00 0.00 0.00 0.00 46.02 45.48 1ayb n GLY 60 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1ayb h ASP 61 N 0.00 0.00 -5.73 1.61 3.32 -1.99 -3.48 116.42 110.15 1ayb h ASP 61 Ca 0.00 -0.10 0.31 0.00 0.02 0.00 0.00 57.03 57.26 1ayb h ASP 61 Cb 0.00 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 39.45 1ayb h ASP 61 CO 0.00 0.05 0.80 -0.72 -1.72 0.00 0.00 179.24 177.65 1ayb s TYR 62 N -3.14 -0.02 -0.10 4.55 -0.85 -1.26 -4.94 117.35 111.58 1ayb s TYR 62 Ca 0.08 -0.13 0.01 0.00 -0.52 0.00 0.00 57.07 56.52 1ayb s TYR 62 Cb 0.12 0.57 -0.02 0.00 0.38 0.00 0.00 41.96 43.02 1ayb s TYR 62 CO 0.66 -0.37 -0.14 0.71 -1.52 0.00 0.00 175.55 174.89 1ayb s TYR 63 N -2.37 2.77 0.21 -3.49 2.02 -0.29 -0.69 117.35 115.50 1ayb s TYR 63 Ca 0.18 -0.46 0.01 0.00 -0.37 0.00 0.00 57.07 56.43 1ayb s TYR 63 Cb 0.02 -1.76 -0.00 0.00 -0.40 0.00 0.00 41.96 39.82 1ayb s TYR 63 CO -0.02 -0.06 0.26 -0.40 -1.57 0.00 0.00 175.55 173.76 1ayb n ASP 64 N 3.06 -0.70 -2.98 2.29 5.75 -0.56 -1.11 116.55 122.30 1ayb n ASP 64 Ca -0.18 -2.22 -0.35 0.00 -0.01 0.00 0.00 54.79 52.03 1ayb n ASP 64 Cb 0.53 1.38 0.01 0.00 -1.03 0.00 0.00 41.12 42.01 1ayb n ASP 64 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 1ayb n LEU 65 N 0.00 6.40 -3.57 -2.12 4.77 -1.26 -0.27 117.00 120.95 1ayb n LEU 65 Ca 0.02 -5.18 -0.27 0.00 -0.03 0.00 0.00 56.01 50.55 1ayb n LEU 65 Cb 0.36 -0.88 0.05 0.00 -2.33 0.00 0.00 43.42 40.63 1ayb n LEU 65 CO 0.18 2.02 -0.05 -1.22 -1.33 0.00 0.00 177.39 177.00 1ayb n TYR 66 N -0.37 -2.05 0.00 -1.77 4.01 -1.26 -4.79 117.16 110.92 1ayb n TYR 66 Ca 0.46 0.56 0.00 0.00 -0.16 0.00 0.00 57.90 58.76 1ayb n TYR 66 Cb 0.36 -3.64 0.00 0.00 -0.31 0.00 0.00 39.34 35.75 1ayb n TYR 66 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1ayb n GLY 67 N -1.56 1.15 1.22 2.72 0.00 -1.26 -5.11 105.19 102.35 1ayb n GLY 67 Ca -0.09 -2.22 0.00 0.00 0.00 0.00 0.00 46.02 43.71 1ayb n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ayb n GLY 68 N -1.23 -2.14 3.82 -0.02 0.00 -1.26 -4.80 105.19 99.57 1ayb n GLY 68 Ca 0.00 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.75 1ayb n GLY 68 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ayb s GLU 69 N -0.17 4.21 0.05 1.61 -6.30 -1.26 -4.96 118.70 111.88 1ayb s GLU 69 Ca 0.00 1.02 -0.14 0.00 -2.50 0.00 0.00 54.97 53.35 1ayb s GLU 69 Cb 0.00 -2.35 -0.06 0.00 0.00 0.00 0.00 34.13 31.72 1ayb s GLU 69 CO 0.00 0.07 0.44 0.15 0.02 0.00 0.00 175.26 175.94 1ayb s LYS 70 N -2.94 3.90 0.10 4.30 3.01 -1.26 -4.61 119.74 122.23 1ayb s LYS 70 Ca 0.58 0.38 0.06 0.00 -1.01 0.00 0.00 55.97 55.98 1ayb s LYS 70 Cb -0.11 -3.12 -0.03 0.00 -1.01 0.00 0.00 37.83 33.56 1ayb s LYS 70 CO 0.16 0.62 -0.16 -0.06 0.51 0.00 0.00 175.35 176.42 1ayb s PHE 71 N -1.22 1.47 0.08 3.18 0.08 -0.27 -4.97 117.98 116.34 1ayb s PHE 71 Ca 0.29 -0.47 -0.02 0.00 0.12 0.00 0.00 56.93 56.84 1ayb s PHE 71 Cb -0.16 -0.80 -0.27 0.00 -0.57 0.00 0.00 43.02 41.22 1ayb s PHE 71 CO 0.16 0.14 1.16 0.00 -0.10 0.00 0.00 175.22 176.58 1ayb h ALA 72 N 3.96 0.14 -2.22 5.36 0.00 -1.92 -0.76 119.26 123.82 1ayb h ALA 72 Ca -0.42 -0.89 -0.35 0.00 0.00 0.00 0.00 54.91 53.24 1ayb h ALA 72 Cb 1.19 -0.02 -0.14 0.00 0.00 0.00 0.00 17.79 18.82 1ayb h ALA 72 CO 0.43 1.02 -0.70 0.95 0.00 0.00 0.00 179.25 180.96 1ayb s THR 73 N -2.67 1.19 0.11 0.00 -4.23 -1.26 -4.70 115.64 104.09 1ayb s THR 73 Ca -0.03 -2.07 -0.20 0.00 -1.18 0.00 0.00 61.69 58.21 1ayb s THR 73 Cb 0.08 -2.00 -0.08 0.00 1.34 0.00 0.00 72.50 71.83 1ayb s THR 73 CO 0.87 -0.62 1.76 0.25 -0.54 0.00 0.00 174.62 176.34 1ayb h LEU 74 N 2.67 0.11 -0.99 4.79 6.46 -1.97 -2.93 115.31 123.45 1ayb h LEU 74 Ca -0.37 0.01 0.09 0.00 -0.12 0.00 0.00 57.88 57.48 1ayb h LEU 74 Cb 1.20 -0.02 -0.07 0.00 -0.73 0.00 0.00 40.66 41.04 1ayb h LEU 74 CO 0.64 0.09 0.63 0.00 -0.62 0.00 0.00 178.44 179.17 1ayb h ALA 75 N 1.07 1.42 0.00 1.25 0.00 -2.00 -0.53 119.26 120.47 1ayb h ALA 75 Ca 0.06 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1ayb h ALA 75 Cb 0.01 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1ayb h ALA 75 CO -0.04 0.33 -0.30 1.05 0.00 0.00 0.00 179.25 180.30 1ayb h GLU 76 N 1.08 0.00 -0.36 0.00 4.11 -1.97 -2.34 114.58 115.11 1ayb h GLU 76 Ca 0.45 0.00 0.01 0.00 0.07 0.00 0.00 59.36 59.89 1ayb h GLU 76 Cb 0.31 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1ayb h GLU 76 CO -0.21 0.30 0.22 1.25 0.07 0.00 0.00 179.01 180.63 1ayb h LEU 77 N 0.00 0.37 -0.52 3.06 6.46 -0.93 0.17 115.31 123.93 1ayb h LEU 77 Ca -0.00 -0.00 -0.15 0.00 -0.12 0.00 0.00 57.88 57.61 1ayb h LEU 77 Cb 1.13 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.97 1ayb h LEU 77 CO 0.04 0.27 -0.37 0.58 -0.62 0.00 0.00 178.44 178.34 1ayb h VAL 78 N 0.45 1.28 -0.30 1.05 2.07 -1.39 -2.14 116.25 117.28 1ayb h VAL 78 Ca 0.14 -1.54 0.02 0.00 0.82 0.00 0.00 66.70 66.14 1ayb h VAL 78 Cb -0.03 1.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 1ayb h VAL 78 CO -0.05 0.51 0.14 -0.61 0.02 0.00 0.00 177.57 177.58 1ayb h GLN 79 N 0.66 0.29 -0.61 1.57 5.75 -1.05 -0.40 115.11 121.32 1ayb h GLN 79 Ca 0.06 -0.02 -0.05 0.00 -0.15 0.00 0.00 58.65 58.49 1ayb h GLN 79 Cb 0.93 -0.06 -0.03 0.00 1.07 0.00 0.00 27.48 29.38 1ayb h GLN 79 CO 0.08 0.19 0.16 -0.92 -2.65 0.00 0.00 178.83 175.70 1ayb h TYR 80 N 0.30 0.97 0.00 3.99 3.20 -0.40 -1.35 116.97 123.68 1ayb h TYR 80 Ca 0.12 -0.09 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1ayb h TYR 80 Cb 0.05 -0.28 0.00 0.00 1.54 0.00 0.00 36.73 38.04 1ayb h TYR 80 CO -0.10 0.79 -0.32 1.88 -1.64 0.00 0.00 178.16 178.77 1ayb h TYR 81 N 0.90 0.00 0.10 -3.82 0.05 -0.89 -0.87 116.97 112.45 1ayb h TYR 81 Ca 0.20 0.00 -0.30 0.00 0.05 0.00 0.00 58.73 58.68 1ayb h TYR 81 Cb 0.30 0.00 0.03 0.00 1.01 0.00 0.00 36.73 38.07 1ayb h TYR 81 CO 0.02 0.00 -1.22 0.52 -1.05 0.00 0.00 178.16 176.43 1ayb h MET 82 N 0.00 0.65 0.09 4.88 2.86 -0.42 -3.36 114.93 119.62 1ayb h MET 82 Ca 0.00 -0.83 -0.28 0.00 -2.06 0.00 0.00 59.70 56.53 1ayb h MET 82 Cb 0.78 0.27 0.02 0.00 0.06 0.00 0.00 31.60 32.73 1ayb h MET 82 CO 0.00 1.38 -1.17 0.93 1.06 0.00 0.00 176.91 179.11 1ayb h GLU 83 N 0.30 0.52 -3.45 1.72 5.08 -1.23 -3.40 114.58 114.13 1ayb h GLU 83 Ca -0.18 -0.68 -0.77 0.00 -1.00 0.00 0.00 59.36 56.72 1ayb h GLU 83 Cb 1.89 0.22 -0.30 0.00 0.50 0.00 0.00 28.75 31.06 1ayb h GLU 83 CO 0.23 1.29 0.33 0.72 -1.00 0.00 0.00 179.01 180.58 1ayb n HIS 84 N -3.74 4.85 -1.62 4.33 8.25 -0.34 -5.04 115.22 121.91 1ayb n HIS 84 Ca -0.11 -3.90 -0.46 0.00 -0.26 0.00 0.00 57.72 52.98 1ayb n HIS 84 Cb 0.95 -1.53 -0.03 0.00 1.12 0.00 0.00 29.99 30.51 1ayb n HIS 84 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1ayb n HIS 85 N 2.48 1.64 0.00 4.41 8.25 -1.26 -3.40 115.22 127.33 1ayb n HIS 85 Ca 0.24 0.59 0.00 0.00 -0.26 0.00 0.00 57.72 58.29 1ayb n HIS 85 Cb 0.38 -2.34 0.00 0.00 1.12 0.00 0.00 29.99 29.15 1ayb n HIS 85 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1ayb n GLY 86 N 1.85 2.28 0.00 -1.41 0.00 -1.26 -4.93 105.19 101.72 1ayb n GLY 86 Ca 0.12 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.24 1ayb n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1ayb n GLN 87 N -2.00 0.49 -3.79 1.61 6.02 -1.22 -4.62 117.38 113.87 1ayb n GLN 87 Ca 0.00 0.04 -0.37 0.00 -0.01 0.00 0.00 57.00 56.67 1ayb n GLN 87 Cb 0.00 -1.50 -0.12 0.00 1.02 0.00 0.00 30.24 29.64 1ayb n GLN 87 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1ayb s LEU 88 N -2.25 4.75 -0.10 1.08 1.43 -1.26 -5.08 118.68 117.25 1ayb s LEU 88 Ca 0.26 -1.64 0.02 0.00 -1.03 0.00 0.00 54.13 51.74 1ayb s LEU 88 Cb 0.14 -1.82 -0.02 0.00 0.03 0.00 0.00 46.19 44.52 1ayb s LEU 88 CO 0.27 -0.44 -0.16 -0.54 0.23 0.00 0.00 176.35 175.71 1ayb s LYS 89 N 1.24 3.04 0.60 1.70 1.02 -1.26 -0.98 119.74 125.10 1ayb s LYS 89 Ca 0.03 -0.74 -0.17 0.00 0.02 0.00 0.00 55.97 55.11 1ayb s LYS 89 Cb -0.22 -2.48 -0.03 0.00 -0.52 0.00 0.00 37.83 34.59 1ayb s LYS 89 CO -0.02 0.32 1.10 -1.83 -0.92 0.00 0.00 175.35 174.01 1ayb s GLU 90 N 0.04 3.12 -0.63 1.68 4.04 -0.18 -4.81 118.70 121.96 1ayb s GLU 90 Ca -0.06 1.41 -0.27 0.00 0.04 0.00 0.00 54.97 56.09 1ayb s GLU 90 Cb -0.15 -1.99 -0.11 0.00 0.02 0.00 0.00 34.13 31.90 1ayb s GLU 90 CO 0.05 -1.00 2.47 0.36 -1.84 0.00 0.00 175.26 175.30 1ayb n LYS 91 N -1.95 0.77 -2.79 -4.83 2.85 -1.26 -1.59 118.16 109.35 1ayb n LYS 91 Ca 0.10 -0.07 -0.19 0.00 -1.05 0.00 0.00 58.31 57.11 1ayb n LYS 91 Cb 0.52 -3.01 0.00 0.00 -0.65 0.00 0.00 35.03 31.89 1ayb n LYS 91 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 177.40 177.62 1ayb n ASN 92 N 14.83 -4.70 0.00 -5.58 0.23 -1.26 -4.94 115.26 113.83 1ayb n ASN 92 Ca 0.44 -0.09 0.00 0.00 -0.53 0.00 0.00 54.58 54.40 1ayb n ASN 92 Cb 0.42 -3.90 0.00 0.00 -2.08 0.00 0.00 39.78 34.22 1ayb n ASN 92 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1ayb n GLY 93 N -1.09 6.95 3.45 4.83 0.00 -0.62 -5.15 105.19 113.56 1ayb n GLY 93 Ca -0.12 -1.98 -0.28 0.00 0.00 0.00 0.00 46.02 43.63 1ayb n GLY 93 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ayb n ASP 94 N 0.00 -1.22 -4.88 1.61 3.85 -1.26 -4.47 116.55 110.18 1ayb n ASP 94 Ca 0.00 -1.26 -0.30 0.00 -0.71 0.00 0.00 54.79 52.52 1ayb n ASP 94 Cb 0.00 -0.96 0.04 0.00 -1.35 0.00 0.00 41.12 38.86 1ayb n ASP 94 CO 0.00 0.00 0.00 0.68 -1.01 0.00 0.00 177.20 176.87 1ayb s VAL 95 N -3.21 3.54 -0.09 2.12 -7.23 -1.26 -1.01 120.40 113.26 1ayb s VAL 95 Ca 0.69 0.49 0.02 0.00 -1.81 0.00 0.00 61.98 61.37 1ayb s VAL 95 Cb -0.05 -3.49 0.01 0.00 0.56 0.00 0.00 36.38 33.41 1ayb s VAL 95 CO 0.51 -0.65 -0.14 -0.63 -0.31 0.00 0.00 175.10 173.88 1ayb s ILE 96 N -3.35 1.35 -0.12 -0.62 1.01 -0.16 -4.80 121.20 114.52 1ayb s ILE 96 Ca 0.58 -0.58 0.01 0.00 0.00 0.00 0.00 60.65 60.67 1ayb s ILE 96 Cb -0.11 -1.23 -0.01 0.00 0.01 0.00 0.00 42.46 41.12 1ayb s ILE 96 CO 0.52 0.41 -0.17 -1.61 0.00 0.00 0.00 174.94 174.09 1ayb s GLU 97 N 0.84 3.25 -1.09 2.79 0.41 -1.26 -4.54 118.70 119.10 1ayb s GLU 97 Ca -0.10 -0.76 -0.05 0.00 -0.41 0.00 0.00 54.97 53.65 1ayb s GLU 97 Cb -0.15 -2.53 0.30 0.00 -1.78 0.00 0.00 34.13 29.97 1ayb s GLU 97 CO 0.01 0.17 1.38 1.28 -0.49 0.00 0.00 175.26 177.62 1ayb n LEU 98 N 3.61 6.18 -0.09 1.80 4.32 -1.26 -4.54 117.00 127.02 1ayb n LEU 98 Ca -0.19 -5.18 -0.16 0.00 -0.02 0.00 0.00 56.01 50.47 1ayb n LEU 98 Cb 0.53 -1.32 -0.11 0.00 -1.62 0.00 0.00 43.42 40.90 1ayb n LEU 98 CO 0.29 1.61 -0.14 0.11 -1.22 0.00 0.00 177.39 178.05 1ayb h LYS 99 N 5.73 0.00 -5.00 3.23 1.57 -1.32 -3.41 116.57 117.37 1ayb h LYS 99 Ca 0.19 0.00 -0.67 0.00 -1.87 0.00 0.00 60.65 58.31 1ayb h LYS 99 Cb 0.68 0.00 -0.34 0.00 0.08 0.00 0.00 32.23 32.65 1ayb h LYS 99 CO 1.25 0.86 -0.81 0.71 -0.57 0.00 0.00 179.45 180.89 1ayb s TYR 100 N -2.25 2.91 0.38 -1.35 2.02 0.78 -4.97 117.35 114.88 1ayb s TYR 100 Ca -0.22 -1.61 -0.27 0.00 -0.37 0.00 0.00 57.07 54.59 1ayb s TYR 100 Cb 0.02 -1.97 -0.09 0.00 -0.40 0.00 0.00 41.96 39.51 1ayb s TYR 100 CO 0.56 -0.77 1.35 -2.14 -1.57 0.00 0.00 175.55 172.98 1ayb s PRO 101 N 1.30 4.07 -0.30 -1.71 0.02 -1.26 -1.46 135.00 135.66 1ayb s PRO 101 Ca 0.03 2.27 -0.11 0.00 0.02 0.00 0.00 61.00 63.21 1ayb s PRO 101 Cb -0.15 -2.87 -0.03 0.00 0.02 0.00 0.00 34.50 31.47 1ayb s PRO 101 CO -0.09 -0.45 0.20 -1.17 -0.33 0.00 0.00 177.00 175.16 1ayb s LEU 102 N -2.22 4.17 0.00 -5.54 2.96 0.61 -4.75 118.68 113.90 1ayb s LEU 102 Ca 0.54 -0.21 0.00 0.00 -0.22 0.00 0.00 54.13 54.24 1ayb s LEU 102 Cb -0.41 -2.11 0.00 0.00 0.50 0.00 0.00 46.19 44.18 1ayb s LEU 102 CO 0.53 -0.13 0.00 0.59 -1.32 0.00 0.00 176.35 176.03