#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjg n THR 2 N 0.00 -3.88 -0.79 1.12 -2.24 -1.26 -4.91 114.28 102.32 1jjg n THR 2 Ca 0.00 -0.71 -0.29 0.00 -2.27 0.00 0.00 64.05 60.77 1jjg n THR 2 Cb 0.00 -3.07 0.24 0.00 -2.10 0.00 0.00 70.33 65.41 1jjg n THR 2 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1jjg s VAL 3 N -3.68 1.68 0.43 2.28 -7.23 -1.26 -5.02 120.40 107.60 1jjg s VAL 3 Ca 0.33 0.00 -0.02 0.00 -1.81 0.00 0.00 61.98 60.48 1jjg s VAL 3 Cb -0.14 -2.28 -0.02 0.00 0.56 0.00 0.00 36.38 34.49 1jjg s VAL 3 CO 0.91 0.00 0.68 -0.63 -0.31 0.00 0.00 175.10 175.76 1jjg s ILE 4 N -2.68 4.67 0.28 -0.62 -1.09 -1.26 -5.10 121.20 115.39 1jjg s ILE 4 Ca 0.69 -0.22 -0.08 0.00 -2.23 0.00 0.00 60.65 58.81 1jjg s ILE 4 Cb -0.16 -3.74 -0.00 0.00 -1.58 0.00 0.00 42.46 36.97 1jjg s ILE 4 CO 0.59 -0.59 0.46 -0.54 -1.23 0.00 0.00 174.94 173.62 1jjg s LYS 5 N -4.57 1.67 0.85 2.79 1.02 -1.26 -5.17 119.74 115.08 1jjg s LYS 5 Ca 0.45 -1.47 -0.12 0.00 0.02 0.00 0.00 55.97 54.85 1jjg s LYS 5 Cb -0.10 0.45 0.10 0.00 -0.52 0.00 0.00 37.83 37.76 1jjg s LYS 5 CO 0.40 -0.69 1.15 -1.25 -0.92 0.00 0.00 175.35 174.05 1jjg s PRO 6 N -3.62 1.65 0.00 -1.68 0.04 -1.26 -5.07 135.00 125.06 1jjg s PRO 6 Ca 0.27 0.23 0.00 0.00 0.04 0.00 0.00 61.00 61.54 1jjg s PRO 6 Cb -0.00 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.64 1jjg s PRO 6 CO 0.13 -1.83 0.00 -1.13 0.04 0.00 0.00 177.00 174.21 1jjg n SER 7 N -3.50 0.00 -3.09 6.66 3.41 -1.26 -4.94 113.62 110.90 1jjg n SER 7 Ca 0.07 0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.28 1jjg n SER 7 Cb 0.60 0.00 0.03 0.00 -0.26 0.00 0.00 64.21 64.58 1jjg n SER 7 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1jjg n SER 8 N 0.00 7.46 0.08 4.04 3.41 -1.26 -4.70 113.62 122.65 1jjg n SER 8 Ca 0.00 -3.80 -0.13 0.00 -0.26 0.00 0.00 58.87 54.68 1jjg n SER 8 Cb 0.00 -1.09 -0.08 0.00 -0.26 0.00 0.00 64.21 62.78 1jjg n SER 8 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1jjg h ARG 9 N 3.29 -0.21 -6.35 4.33 9.65 -2.02 -3.42 114.38 119.65 1jjg h ARG 9 Ca 0.56 0.01 -0.55 0.00 -1.10 0.00 0.00 59.98 58.91 1jjg h ARG 9 Cb 0.10 0.05 -0.02 0.00 -1.39 0.00 0.00 29.97 28.71 1jjg h ARG 9 CO 1.37 0.13 0.54 -1.25 2.80 0.00 0.00 179.97 183.56 1jjg s PRO 10 N -4.64 4.45 -0.37 0.20 0.04 -1.26 -4.93 135.00 128.48 1jjg s PRO 10 Ca -0.15 1.53 0.02 0.00 0.04 0.00 0.00 61.00 62.45 1jjg s PRO 10 Cb 0.02 -3.49 0.29 0.00 0.04 0.00 0.00 34.50 31.37 1jjg s PRO 10 CO 0.60 -0.26 1.22 2.89 0.04 0.00 0.00 177.00 181.49 1jjg n ARG 11 N 4.56 0.34 -2.47 4.56 1.85 -1.26 -5.03 116.66 119.21 1jjg n ARG 11 Ca 0.09 -1.01 -0.40 0.00 -1.00 0.00 0.00 57.85 55.53 1jjg n ARG 11 Cb 0.48 -0.50 -0.03 0.00 -1.05 0.00 0.00 32.46 31.37 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1jjg s PRO 12 N 0.20 3.22 -0.17 2.89 0.04 -1.26 -4.47 135.00 135.45 1jjg s PRO 12 Ca 0.25 -0.45 -0.01 0.00 0.04 0.00 0.00 61.00 60.83 1jjg s PRO 12 Cb 0.25 -4.65 0.00 0.00 0.04 0.00 0.00 34.50 30.15 1jjg s PRO 12 CO -0.14 -2.31 0.02 -2.13 0.04 0.00 0.00 177.00 172.48 1jjg n ARG 13 N 9.16 -2.32 0.00 4.56 0.63 -1.25 -4.89 116.66 122.56 1jjg n ARG 13 Ca 0.17 2.04 0.00 0.00 -0.92 0.00 0.00 57.85 59.15 1jjg n ARG 13 Cb 0.50 -3.51 0.00 0.00 0.45 0.00 0.00 32.46 29.90 1jjg n ARG 13 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1jjg n LYS 14 N 1.12 0.00 -1.60 -0.14 5.02 -1.26 -4.96 118.16 116.34 1jjg n LYS 14 Ca -0.04 0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 55.92 1jjg n LYS 14 Cb 0.24 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.20 1jjg n LYS 14 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1jjg n ASN 15 N 0.00 7.44 -2.60 4.39 4.05 -1.26 -4.65 115.26 122.64 1jjg n ASN 15 Ca 0.00 -2.96 -0.07 0.00 0.45 0.00 0.00 54.58 52.00 1jjg n ASN 15 Cb 0.00 -1.38 0.03 0.00 1.23 0.00 0.00 39.78 39.67 1jjg n ASN 15 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 177.26 175.38 1jjg n LYS 16 N 1.98 -1.28 -2.79 1.20 3.00 -1.26 -5.02 118.16 113.99 1jjg n LYS 16 Ca 0.60 0.74 -0.03 0.00 -0.00 0.00 0.00 58.31 59.61 1jjg n LYS 16 Cb 0.41 -4.30 0.01 0.00 0.00 0.00 0.00 35.03 31.15 1jjg n LYS 16 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.40 178.61 1jjg s ASN 17 N -3.08 -1.09 -0.22 3.14 2.47 -1.26 -5.01 114.94 109.89 1jjg s ASN 17 Ca 0.21 -1.18 0.04 0.00 0.42 0.00 0.00 52.86 52.35 1jjg s ASN 17 Cb -0.03 1.42 -0.16 0.00 -1.45 0.00 0.00 41.25 41.04 1jjg s ASN 17 CO 0.48 -0.05 -0.16 -0.38 -3.72 0.00 0.00 177.10 173.27 1jjg n ILE 18 N 3.04 1.28 -2.63 -5.21 5.41 -1.26 -3.86 119.36 116.12 1jjg n ILE 18 Ca 0.15 -0.53 -0.42 0.00 1.00 0.00 0.00 62.75 62.94 1jjg n ILE 18 Cb 0.59 -1.17 -0.03 0.00 -0.71 0.00 0.00 39.64 38.31 1jjg n ILE 18 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 176.55 176.01 1jjg s LYS 19 N -2.45 3.35 -0.81 0.38 1.02 -1.26 -4.92 119.74 115.06 1jjg s LYS 19 Ca -0.27 -0.07 0.02 0.00 0.02 0.00 0.00 55.97 55.67 1jjg s LYS 19 Cb 0.07 -4.09 0.28 0.00 -0.52 0.00 0.00 37.83 33.58 1jjg s LYS 19 CO 0.55 -1.81 1.08 1.33 -0.92 0.00 0.00 175.35 175.58 1jjg n VAL 20 N 6.45 3.66 -0.19 3.17 0.24 -1.26 -4.88 118.33 125.51 1jjg n VAL 20 Ca 0.05 -5.55 -0.01 0.00 -2.04 0.00 0.00 64.34 56.79 1jjg n VAL 20 Cb 0.48 -2.00 0.07 0.00 -1.47 0.00 0.00 33.84 30.92 1jjg n VAL 20 CO 0.00 0.00 0.00 0.78 -2.14 0.00 0.00 176.83 175.47 1jjg h ASN 21 N 4.51 -0.39 -0.93 -1.34 -0.26 -2.02 -3.01 115.58 112.14 1jjg h ASN 21 Ca 0.21 0.16 -0.70 0.00 -0.56 0.00 0.00 56.30 55.41 1jjg h ASN 21 Cb 0.61 0.30 -0.09 0.00 -1.06 0.00 0.00 38.32 38.08 1jjg h ASN 21 CO 1.03 -0.15 2.23 0.41 -1.06 0.00 0.00 177.43 179.89 1jjg n THR 22 N -5.33 3.93 -2.83 2.81 -1.04 -1.26 -4.95 114.28 105.60 1jjg n THR 22 Ca 0.07 -4.03 -0.42 0.00 -2.04 0.00 0.00 64.05 57.63 1jjg n THR 22 Cb 0.32 -2.41 -0.04 0.00 -1.82 0.00 0.00 70.33 66.38 1jjg n THR 22 CO 0.00 0.00 0.00 -0.47 -0.64 0.00 0.00 175.07 173.96 1jjg s TYR 23 N 3.52 3.30 -0.14 -1.42 6.14 -1.14 -5.01 117.35 122.59 1jjg s TYR 23 Ca 0.51 1.18 -0.28 0.00 0.64 0.00 0.00 57.07 59.12 1jjg s TYR 23 Cb 0.05 -3.15 -0.01 0.00 0.42 0.00 0.00 41.96 39.27 1jjg s TYR 23 CO 0.04 -0.45 0.93 0.50 0.64 0.00 0.00 175.55 177.21 1jjg s ARG 24 N 2.97 4.35 -0.70 4.97 6.06 -1.26 -4.95 118.95 130.40 1jjg s ARG 24 Ca 0.37 1.22 0.02 0.00 -2.50 0.00 0.00 55.73 54.84 1jjg s ARG 24 Cb -0.15 -3.56 0.36 0.00 0.06 0.00 0.00 34.95 31.66 1jjg s ARG 24 CO 0.08 -0.35 1.46 -2.37 -2.50 0.00 0.00 175.30 171.63 1jjg n THR 25 N 4.69 3.58 -0.36 4.11 5.66 -1.26 -5.05 114.28 125.66 1jjg n THR 25 Ca 0.07 -5.11 -0.14 0.00 -3.05 0.00 0.00 64.05 55.83 1jjg n THR 25 Cb 0.48 -1.34 0.13 0.00 -1.55 0.00 0.00 70.33 68.06 1jjg n THR 25 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 1jjg n SER 26 N -0.37 -2.83 -3.61 1.09 7.64 -1.26 -4.00 113.62 110.29 1jjg n SER 26 Ca 0.43 -0.40 -0.26 0.00 1.01 0.00 0.00 58.87 59.65 1jjg n SER 26 Cb 0.41 -0.62 0.04 0.00 -1.01 0.00 0.00 64.21 63.03 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jjg n ALA 27 N -4.03 -2.42 -1.07 -0.43 0.00 -1.26 -4.90 120.51 106.40 1jjg n ALA 27 Ca -0.09 -0.15 -0.33 0.00 0.00 0.00 0.00 53.44 52.88 1jjg n ALA 27 Cb 0.27 -3.98 0.12 0.00 0.00 0.00 0.00 19.45 15.86 1jjg n ALA 27 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1jjg s MET 28 N -5.67 1.67 0.60 0.00 -1.94 -1.26 -4.74 119.30 107.96 1jjg s MET 28 Ca 0.37 1.62 0.00 0.00 -1.71 0.00 0.00 55.69 55.96 1jjg s MET 28 Cb -0.11 -1.79 0.00 0.00 2.01 0.00 0.00 34.83 34.94 1jjg s MET 28 CO 0.83 -2.16 0.00 -3.47 -0.01 0.00 0.00 175.02 170.21 1jjg n ASP 29 N -3.45 -7.54 -4.82 3.03 -0.08 -1.26 -4.98 116.55 97.45 1jjg n ASP 29 Ca 0.12 1.44 -0.28 0.00 -1.51 0.00 0.00 54.79 54.57 1jjg n ASP 29 Cb 0.51 -4.77 -0.04 0.00 2.34 0.00 0.00 41.12 39.16 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 1jjg s LEU 30 N -6.98 2.69 0.14 -2.67 2.01 -1.26 -5.15 118.68 107.46 1jjg s LEU 30 Ca 0.00 -1.32 -0.03 0.00 0.01 0.00 0.00 54.13 52.79 1jjg s LEU 30 Cb 0.00 -1.13 -0.03 0.00 0.01 0.00 0.00 46.19 45.04 1jjg s LEU 30 CO 0.00 -0.90 0.12 -0.44 1.01 0.00 0.00 176.35 176.15 1jjg s SER 31 N -4.08 0.23 0.43 2.29 0.01 -1.26 -4.97 113.70 106.35 1jjg s SER 31 Ca 0.28 -1.12 -0.22 0.00 1.31 0.00 0.00 55.95 56.19 1jjg s SER 31 Cb 0.00 0.34 -0.10 0.00 0.21 0.00 0.00 66.02 66.48 1jjg s SER 31 CO 0.16 -0.78 1.00 -2.16 0.41 0.00 0.00 173.24 171.87 1jjg s PRO 32 N -4.03 4.13 -0.24 12.44 0.04 -1.26 -4.35 135.00 141.72 1jjg s PRO 32 Ca 0.23 1.31 -0.01 0.00 0.04 0.00 0.00 61.00 62.57 1jjg s PRO 32 Cb 0.06 -2.32 -0.01 0.00 0.04 0.00 0.00 34.50 32.27 1jjg s PRO 32 CO 0.02 -0.14 0.22 0.41 0.04 0.00 0.00 177.00 177.55 1jjg n GLY 33 N -0.14 0.06 3.24 0.56 0.00 -1.26 -5.08 105.19 102.56 1jjg n GLY 33 Ca 0.07 -0.05 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1jjg s SER 34 N -2.80 -0.37 0.17 1.61 0.15 -1.26 -5.02 113.70 106.17 1jjg s SER 34 Ca 0.08 0.71 0.04 0.00 0.70 0.00 0.00 55.95 57.48 1jjg s SER 34 Cb -0.01 0.71 -0.04 0.00 -1.71 0.00 0.00 66.02 64.97 1jjg s SER 34 CO 0.19 -0.13 0.24 0.68 1.20 0.00 0.00 173.24 175.42 1jjg s VAL 35 N 0.31 4.99 0.08 4.45 -7.23 -1.26 -1.39 120.40 120.34 1jjg s VAL 35 Ca -0.01 -0.89 -0.26 0.00 -1.81 0.00 0.00 61.98 59.01 1jjg s VAL 35 Cb -0.03 -3.58 0.08 0.00 0.56 0.00 0.00 36.38 33.41 1jjg s VAL 35 CO -0.01 -0.13 0.83 -1.00 -0.31 0.00 0.00 175.10 174.48 1jjg s HIS 36 N -1.79 -0.34 -0.12 2.82 3.76 -0.49 -4.96 115.29 114.18 1jjg s HIS 36 Ca 0.33 0.14 -0.09 0.00 -0.15 0.00 0.00 55.06 55.30 1jjg s HIS 36 Cb -0.10 0.57 -0.04 0.00 1.11 0.00 0.00 32.58 34.11 1jjg s HIS 36 CO 0.27 -0.70 0.19 -2.00 -0.85 0.00 0.00 174.74 171.64 1jjg s GLU 37 N -3.34 3.67 0.32 1.40 2.56 -1.26 -1.14 118.70 120.92 1jjg s GLU 37 Ca 0.06 -0.05 -0.08 0.00 0.00 0.00 0.00 54.97 54.90 1jjg s GLU 37 Cb -0.01 -3.24 0.01 0.00 2.00 0.00 0.00 34.13 32.88 1jjg s GLU 37 CO -0.07 0.66 0.53 0.20 -0.56 0.00 0.00 175.26 176.02 1jjg s GLY 38 N -0.73 1.03 0.19 -1.50 0.00 -0.57 -4.93 107.32 100.81 1jjg s GLY 38 Ca 0.15 -1.21 -0.00 0.00 0.00 0.00 0.00 44.72 43.66 1jjg s GLY 38 CO 0.04 -0.78 0.37 -0.42 0.00 0.00 0.00 173.10 172.32 1jjg s ILE 39 N -3.20 5.23 0.25 0.90 1.01 -0.88 -2.00 121.20 122.51 1jjg s ILE 39 Ca 0.26 -0.42 0.07 0.00 0.00 0.00 0.00 60.65 60.55 1jjg s ILE 39 Cb -0.01 -3.74 -0.03 0.00 0.01 0.00 0.00 42.46 38.69 1jjg s ILE 39 CO 0.16 -0.16 0.22 -0.69 0.00 0.00 0.00 174.94 174.47 1jjg s VAL 40 N -1.85 4.57 0.23 2.92 1.01 -0.98 -1.83 120.40 124.47 1jjg s VAL 40 Ca 0.38 -1.34 -0.07 0.00 0.00 0.00 0.00 61.98 60.95 1jjg s VAL 40 Cb -0.11 -3.47 -0.02 0.00 0.00 0.00 0.00 36.38 32.78 1jjg s VAL 40 CO 0.29 -0.34 0.33 -0.47 0.00 0.00 0.00 175.10 174.90 1jjg s TYR 41 N -2.11 0.73 -0.20 5.22 5.04 0.45 -3.25 117.35 123.23 1jjg s TYR 41 Ca 0.33 -1.03 -0.02 0.00 -2.44 0.00 0.00 57.07 53.91 1jjg s TYR 41 Cb -0.08 -0.14 0.06 0.00 0.35 0.00 0.00 41.96 42.15 1jjg s TYR 41 CO 0.26 -0.85 0.03 0.12 -1.34 0.00 0.00 175.55 173.77 1jjg s PHE 42 N -4.04 1.17 -0.14 4.97 2.19 -1.26 -1.97 117.98 118.90 1jjg s PHE 42 Ca 0.30 -0.96 -0.34 0.00 0.33 0.00 0.00 56.93 56.26 1jjg s PHE 42 Cb 0.03 -1.09 0.14 0.00 -1.31 0.00 0.00 43.02 40.78 1jjg s PHE 42 CO 0.11 -0.63 1.28 0.15 1.83 0.00 0.00 175.22 177.96 1jjg s LYS 43 N 1.81 0.26 0.00 10.12 -0.14 -1.20 -4.95 119.74 125.64 1jjg s LYS 43 Ca -0.01 -0.12 0.00 0.00 -1.36 0.00 0.00 55.97 54.48 1jjg s LYS 43 Cb -0.17 0.11 0.00 0.00 -1.68 0.00 0.00 37.83 36.08 1jjg s LYS 43 CO -0.08 -0.12 0.00 -0.25 -0.76 0.00 0.00 175.35 174.14 1jjg n ASP 44 N -0.25 -1.58 0.00 2.83 9.92 -1.26 -2.63 116.55 123.59 1jjg n ASP 44 Ca -0.03 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.23 1jjg n ASP 44 Cb 0.60 -1.26 0.00 0.00 -0.64 0.00 0.00 41.12 39.82 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 45 N -1.78 2.91 0.00 0.44 0.00 -1.26 -4.97 105.19 100.53 1jjg n GLY 45 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1jjg n GLY 45 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1jjg n ILE 46 N -2.00 0.00 -4.28 -0.61 -5.35 -1.08 -5.15 119.36 100.89 1jjg n ILE 46 Ca 0.00 0.00 -0.23 0.00 -0.27 0.00 0.00 62.75 62.25 1jjg n ILE 46 Cb 0.00 -0.03 -0.07 0.00 -1.74 0.00 0.00 39.64 37.80 1jjg n ILE 46 CO 0.00 0.00 0.00 -0.36 -1.76 0.00 0.00 176.55 174.43 1jjg s PHE 47 N 2.12 2.71 0.11 4.28 0.08 -0.81 -3.27 117.98 123.19 1jjg s PHE 47 Ca 0.00 -0.22 0.07 0.00 0.12 0.00 0.00 56.93 56.90 1jjg s PHE 47 Cb 0.00 -1.22 -0.03 0.00 -0.57 0.00 0.00 43.02 41.20 1jjg s PHE 47 CO 0.00 0.61 -0.18 0.15 -0.10 0.00 0.00 175.22 175.70 1jjg s LYS 48 N -3.69 1.05 -0.16 0.44 1.02 -0.83 -0.76 119.74 116.81 1jjg s LYS 48 Ca 0.32 -1.15 -0.01 0.00 0.02 0.00 0.00 55.97 55.15 1jjg s LYS 48 Cb -0.06 -1.16 0.04 0.00 -0.52 0.00 0.00 37.83 36.13 1jjg s LYS 48 CO 0.20 0.26 -0.05 0.08 -0.92 0.00 0.00 175.35 174.92 1jjg s VAL 49 N -1.46 1.07 -0.22 3.17 1.01 -0.57 -0.41 120.40 122.99 1jjg s VAL 49 Ca 0.06 -0.61 -0.10 0.00 0.00 0.00 0.00 61.98 61.33 1jjg s VAL 49 Cb -0.09 -1.26 -0.05 0.00 0.00 0.00 0.00 36.38 34.99 1jjg s VAL 49 CO 0.04 0.12 0.14 -0.13 0.00 0.00 0.00 175.10 175.27 1jjg s ARG 50 N 1.65 4.11 -1.17 2.72 0.52 -0.76 -0.38 118.95 125.64 1jjg s ARG 50 Ca 0.01 -0.26 -0.09 0.00 -0.52 0.00 0.00 55.73 54.87 1jjg s ARG 50 Cb -0.15 -3.46 0.23 0.00 0.52 0.00 0.00 34.95 32.09 1jjg s ARG 50 CO -0.08 0.18 1.42 1.28 0.02 0.00 0.00 175.30 178.12 1jjg n LEU 51 N 3.90 5.81 -4.55 2.53 4.32 -0.92 -2.08 117.00 126.01 1jjg n LEU 51 Ca -0.16 -4.84 -0.31 0.00 -0.02 0.00 0.00 56.01 50.69 1jjg n LEU 51 Cb 0.52 -1.48 0.18 0.00 -1.62 0.00 0.00 43.42 41.02 1jjg n LEU 51 CO 0.36 1.24 0.41 -0.11 -1.22 0.00 0.00 177.39 178.07 1jjg n LEU 52 N 3.47 1.17 0.00 2.23 7.94 -1.26 -2.81 117.00 127.73 1jjg n LEU 52 Ca 0.31 0.23 0.00 0.00 -1.11 0.00 0.00 56.01 55.44 1jjg n LEU 52 Cb 0.38 -1.34 0.00 0.00 0.53 0.00 0.00 43.42 42.99 1jjg n LEU 52 CO 0.63 -2.76 0.00 0.61 -1.11 0.00 0.00 177.39 174.75 1jjg n GLY 53 N 0.80 1.89 0.07 -3.96 0.00 -1.26 -4.60 105.19 98.13 1jjg n GLY 53 Ca 0.08 -0.33 -0.09 0.00 0.00 0.00 0.00 46.02 45.69 1jjg n GLY 53 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1jjg h TYR 54 N 0.00 0.04 -3.72 1.61 0.05 -1.92 -3.50 116.97 109.52 1jjg h TYR 54 Ca 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.75 1jjg h TYR 54 Cb 0.00 -0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.74 1jjg h TYR 54 CO 0.00 1.04 -0.95 0.39 -1.05 0.00 0.00 178.16 177.59 1jjg n GLU 55 N -3.21 -4.27 -1.13 4.88 1.02 -1.23 -4.61 120.64 112.09 1jjg n GLU 55 Ca -0.10 3.27 -0.04 0.00 -0.02 0.00 0.00 57.16 60.27 1jjg n GLU 55 Cb 1.00 -3.94 -0.02 0.00 -0.02 0.00 0.00 31.44 28.46 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jjg n GLY 56 N -2.03 0.50 2.99 0.62 0.00 -1.26 -4.90 105.19 101.10 1jjg n GLY 56 Ca 0.00 -0.05 -0.31 0.00 0.00 0.00 0.00 46.02 45.66 1jjg n GLY 56 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1jjg s HIS 57 N -1.54 3.58 -0.46 1.61 2.46 -1.26 -3.68 115.29 115.99 1jjg s HIS 57 Ca 0.00 -3.17 -0.15 0.00 0.47 0.00 0.00 55.06 52.21 1jjg s HIS 57 Cb 0.00 -2.93 0.06 0.00 -0.13 0.00 0.00 32.58 29.59 1jjg s HIS 57 CO 0.00 -0.66 0.38 -2.00 -2.47 0.00 0.00 174.74 169.99 1jjg s GLU 58 N -1.09 2.96 0.47 2.88 2.12 0.08 -2.18 118.70 123.94 1jjg s GLU 58 Ca 0.23 -1.31 0.09 0.00 0.36 0.00 0.00 54.97 54.34 1jjg s GLU 58 Cb -0.10 -4.09 0.03 0.00 0.26 0.00 0.00 34.13 30.22 1jjg s GLU 58 CO -0.11 -0.98 0.63 0.00 -0.54 0.00 0.00 175.26 174.26 1jjg s ILE 60 N -2.45 0.13 -0.32 0.00 -5.25 -0.31 -1.51 121.20 111.49 1jjg s ILE 60 Ca 0.57 -0.14 -0.14 0.00 -0.99 0.00 0.00 60.65 59.95 1jjg s ILE 60 Cb -0.09 -0.13 -0.02 0.00 2.95 0.00 0.00 42.46 45.17 1jjg s ILE 60 CO 0.35 -0.01 0.30 -0.22 -1.79 0.00 0.00 174.94 173.57 1jjg s LEU 61 N -0.16 4.33 0.00 0.37 2.96 0.06 -0.13 118.68 126.11 1jjg s LEU 61 Ca -0.01 -0.17 0.00 0.00 -0.22 0.00 0.00 54.13 53.74 1jjg s LEU 61 Cb -0.01 -2.26 0.00 0.00 0.50 0.00 0.00 46.19 44.41 1jjg s LEU 61 CO -0.00 -0.24 0.00 -0.11 -1.32 0.00 0.00 176.35 174.68 1jjg n LEU 62 N 5.25 0.41 -0.04 -0.68 7.94 -1.01 -1.93 117.00 126.94 1jjg n LEU 62 Ca -0.11 0.00 -0.13 0.00 -1.11 0.00 0.00 56.01 54.66 1jjg n LEU 62 Cb 0.50 0.00 -0.08 0.00 0.53 0.00 0.00 43.42 44.37 1jjg n LEU 62 CO 0.38 0.07 0.61 -0.78 -1.11 0.00 0.00 177.39 176.56 1jjg h ASP 63 N 0.00 0.27 -1.67 1.96 3.58 -1.87 -2.91 116.42 115.78 1jjg h ASP 63 Ca 0.00 -0.48 0.48 0.00 0.42 0.00 0.00 57.03 57.46 1jjg h ASP 63 Cb 0.57 -0.07 -0.07 0.00 1.72 0.00 0.00 39.33 41.48 1jjg h ASP 63 CO 0.00 0.69 1.20 0.22 -2.88 0.00 0.00 179.24 178.48 1jjg h TYR 64 N -0.15 0.00 0.00 0.28 3.20 -1.83 -1.38 116.97 117.09 1jjg h TYR 64 Ca 0.02 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.89 1jjg h TYR 64 Cb 0.61 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.88 1jjg h TYR 64 CO 0.09 0.00 0.00 1.28 -1.64 0.00 0.00 178.16 177.89 1jjg n LEU 65 N -4.03 0.00 0.00 2.82 4.77 -1.10 -4.90 117.00 114.57 1jjg n LEU 65 Ca 0.37 0.99 0.00 0.00 -0.03 0.00 0.00 56.01 57.34 1jjg n LEU 65 Cb 1.72 -0.49 0.00 0.00 -2.33 0.00 0.00 43.42 42.32 1jjg n LEU 65 CO 0.43 -0.49 0.00 -3.20 -1.33 0.00 0.00 177.39 172.80 1jjg n ASN 66 N -2.07 -1.49 -4.84 -1.43 5.15 -0.52 -4.68 115.26 105.39 1jjg n ASN 66 Ca 0.00 0.00 -0.28 0.00 -0.60 0.00 0.00 54.58 53.70 1jjg n ASN 66 Cb 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.20 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.72 1.40 0.00 0.00 177.26 177.94 1jjg s TYR 67 N 0.00 3.27 -0.02 1.20 -0.85 -1.26 -5.10 117.35 114.58 1jjg s TYR 67 Ca 0.00 0.06 -0.31 0.00 -0.52 0.00 0.00 57.07 56.31 1jjg s TYR 67 Cb 0.00 -1.60 0.12 0.00 0.38 0.00 0.00 41.96 40.87 1jjg s TYR 67 CO 0.00 0.53 1.31 0.50 -1.52 0.00 0.00 175.55 176.36 1jjg s ARG 68 N -2.89 0.35 1.21 -3.49 3.52 -1.26 -5.16 118.95 111.24 1jjg s ARG 68 Ca 0.32 -0.20 -0.14 0.00 -0.13 0.00 0.00 55.73 55.58 1jjg s ARG 68 Cb -0.11 0.12 0.31 0.00 -1.56 0.00 0.00 34.95 33.70 1jjg s ARG 68 CO 0.25 -0.16 1.01 -1.14 -0.81 0.00 0.00 175.30 174.44 1jjg s GLN 69 N -2.36 -1.30 -1.26 5.12 0.74 -1.26 -4.86 119.66 114.48 1jjg s GLN 69 Ca 0.15 0.76 -0.09 0.00 0.05 0.00 0.00 55.36 56.23 1jjg s GLN 69 Cb 0.05 -1.52 0.18 0.00 1.10 0.00 0.00 33.01 32.82 1jjg s GLN 69 CO -0.04 -3.95 1.82 -0.25 -0.55 0.00 0.00 175.29 172.32 1jjg n ASP 70 N -5.07 5.18 -4.76 6.67 9.92 -1.26 -4.99 116.55 122.25 1jjg n ASP 70 Ca 0.03 -3.12 -0.42 0.00 -0.53 0.00 0.00 54.79 50.75 1jjg n ASP 70 Cb 0.55 -1.47 -0.01 0.00 -0.64 0.00 0.00 41.12 39.55 1jjg n ASP 70 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1jjg n THR 71 N 3.27 1.55 -0.44 -3.53 -2.24 -1.26 -4.80 114.28 106.82 1jjg n THR 71 Ca 0.39 -0.39 0.39 0.00 -2.27 0.00 0.00 64.05 62.17 1jjg n THR 71 Cb 0.36 -1.94 0.73 0.00 -2.10 0.00 0.00 70.33 67.38 1jjg n THR 71 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 1jjg h LEU 72 N 3.76 0.09 0.00 3.22 4.07 -2.05 -3.43 115.31 120.97 1jjg h LEU 72 Ca -0.49 0.03 0.00 0.00 0.08 0.00 0.00 57.88 57.50 1jjg h LEU 72 Cb 1.24 0.02 0.00 0.00 1.08 0.00 0.00 40.66 43.00 1jjg h LEU 72 CO 0.71 -0.02 0.00 -0.67 -1.08 0.00 0.00 178.44 177.38 1jjg n ASP 73 N -4.24 -1.89 0.21 -0.43 -0.08 -1.26 -4.87 116.55 103.98 1jjg n ASP 73 Ca 0.32 0.00 -0.15 0.00 -1.51 0.00 0.00 54.79 53.46 1jjg n ASP 73 Cb 1.44 -1.33 -0.08 0.00 2.34 0.00 0.00 41.12 43.48 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 0.12 0.00 0.00 177.20 177.23 1jjg h ARG 74 N 1.25 -0.50 0.00 -0.67 2.43 -2.01 -0.98 114.38 113.91 1jjg h ARG 74 Ca 0.00 0.03 -0.10 0.00 -0.81 0.00 0.00 59.98 59.10 1jjg h ARG 74 Cb 0.18 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.83 1jjg h ARG 74 CO 0.00 -0.24 -0.48 1.25 -1.51 0.00 0.00 179.97 179.00 1jjg h LEU 75 N -0.69 0.00 -1.19 3.80 7.12 -1.99 -3.01 115.31 119.36 1jjg h LEU 75 Ca -0.05 0.00 -0.08 0.00 0.13 0.00 0.00 57.88 57.88 1jjg h LEU 75 Cb 0.49 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.61 1jjg h LEU 75 CO 0.09 0.48 -0.34 0.50 -0.13 0.00 0.00 178.44 179.04 1jjg h LYS 76 N 0.00 0.12 -0.28 1.25 1.63 -1.90 -2.09 116.57 115.29 1jjg h LYS 76 Ca -0.00 -0.04 -0.08 0.00 -0.85 0.00 0.00 60.65 59.67 1jjg h LYS 76 Cb 1.07 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 32.68 1jjg h LYS 76 CO 0.06 0.44 -0.15 1.49 -3.45 0.00 0.00 179.45 177.85 1jjg h GLU 77 N 0.10 0.49 0.06 1.90 4.81 -1.03 -1.48 114.58 119.44 1jjg h GLU 77 Ca 0.01 -0.15 -0.27 0.00 -0.13 0.00 0.00 59.36 58.83 1jjg h GLU 77 Cb 0.65 -0.05 0.02 0.00 0.63 0.00 0.00 28.75 30.00 1jjg h GLU 77 CO 0.05 0.63 -1.11 0.00 -0.73 0.00 0.00 179.01 177.85 1jjg h ARG 78 N 0.45 0.50 -0.37 1.92 3.08 -1.54 -3.23 114.38 115.20 1jjg h ARG 78 Ca 0.08 -0.63 -0.08 0.00 0.07 0.00 0.00 59.98 59.42 1jjg h ARG 78 Cb 0.53 0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.76 1jjg h ARG 78 CO 0.03 1.25 -0.11 1.25 -1.07 0.00 0.00 179.97 181.32 1jjg h LEU 79 N 0.24 0.62 -9.19 3.04 5.85 -1.16 -3.45 115.31 111.27 1jjg h LEU 79 Ca -0.13 -0.17 -0.52 0.00 0.84 0.00 0.00 57.88 57.89 1jjg h LEU 79 Cb 1.78 -0.17 0.24 0.00 0.37 0.00 0.00 40.66 42.88 1jjg h LEU 79 CO 0.20 0.76 -1.83 0.52 -0.34 0.00 0.00 178.44 177.76 1jjg n VAL 80 N -4.18 0.00 0.00 1.05 0.31 -0.58 -1.97 118.33 112.96 1jjg n VAL 80 Ca 0.01 -0.30 0.00 0.00 -0.01 0.00 0.00 64.34 64.04 1jjg n VAL 80 Cb 0.34 -0.15 0.00 0.00 -0.91 0.00 0.00 33.84 33.12 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1jjg n GLY 81 N 3.05 1.79 3.01 2.92 0.00 -1.20 -4.98 105.19 109.78 1jjg n GLY 81 Ca -0.00 -0.20 -0.37 0.00 0.00 0.00 0.00 46.02 45.45 1jjg n GLY 81 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1jjg n ARG 82 N 0.00 -0.01 -3.83 1.61 0.00 -0.83 -2.33 116.66 111.27 1jjg n ARG 82 Ca 0.00 -0.00 -0.35 0.00 -0.00 0.00 0.00 57.85 57.50 1jjg n ARG 82 Cb 0.00 -1.01 -0.05 0.00 0.00 0.00 0.00 32.46 31.39 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.63 177.77 1jjg s VAL 83 N -2.01 5.39 0.28 5.15 -7.23 -1.26 -2.44 120.40 118.29 1jjg s VAL 83 Ca 0.39 0.06 -0.07 0.00 -1.81 0.00 0.00 61.98 60.55 1jjg s VAL 83 Cb -0.11 -3.53 -0.00 0.00 0.56 0.00 0.00 36.38 33.30 1jjg s VAL 83 CO 0.78 0.40 0.45 0.27 -0.31 0.00 0.00 175.10 176.69 1jjg s ILE 84 N -1.26 0.00 -0.42 -0.62 -0.00 -0.84 -4.95 121.20 113.11 1jjg s ILE 84 Ca 0.25 -1.54 -0.11 0.00 -0.00 0.00 0.00 60.65 59.25 1jjg s ILE 84 Cb -0.13 -2.44 0.06 0.00 -0.00 0.00 0.00 42.46 39.95 1jjg s ILE 84 CO 0.15 0.00 0.28 -0.54 -0.00 0.00 0.00 174.94 174.83 1jjg s LYS 85 N -3.59 2.77 0.50 0.37 1.02 -1.26 -1.51 119.74 118.04 1jjg s LYS 85 Ca 0.27 -1.31 0.05 0.00 0.02 0.00 0.00 55.97 55.01 1jjg s LYS 85 Cb 0.00 -3.86 0.00 0.00 -0.52 0.00 0.00 37.83 33.45 1jjg s LYS 85 CO 0.14 -0.89 0.29 0.95 -0.92 0.00 0.00 175.35 174.92 1jjg s THR 86 N 1.52 1.83 0.26 2.17 -4.23 -0.30 -4.79 115.64 112.10 1jjg s THR 86 Ca 0.03 -1.60 0.04 0.00 -1.18 0.00 0.00 61.69 58.98 1jjg s THR 86 Cb -0.22 -2.43 -0.03 0.00 1.34 0.00 0.00 72.50 71.16 1jjg s THR 86 CO 0.05 0.00 0.40 -0.13 -0.54 0.00 0.00 174.62 174.39 1jjg s ARG 87 N -4.12 3.45 -0.31 3.99 3.00 -0.74 -1.39 118.95 122.84 1jjg s ARG 87 Ca 0.33 -0.65 -0.15 0.00 0.00 0.00 0.00 55.73 55.26 1jjg s ARG 87 Cb -0.00 -2.84 -0.03 0.00 0.00 0.00 0.00 34.95 32.08 1jjg s ARG 87 CO 0.19 0.37 0.35 0.08 0.00 0.00 0.00 175.30 176.29 1jjg s VAL 88 N -2.04 5.19 0.05 3.52 1.01 -0.49 -2.43 120.40 125.21 1jjg s VAL 88 Ca 0.35 0.25 -0.15 0.00 0.00 0.00 0.00 61.98 62.43 1jjg s VAL 88 Cb -0.09 -3.74 -0.29 0.00 0.00 0.00 0.00 36.38 32.25 1jjg s VAL 88 CO 0.30 0.04 1.09 0.58 0.00 0.00 0.00 175.10 177.11 1jjg h VAL 89 N 5.47 1.29 0.00 2.92 2.07 -1.60 -3.36 116.25 123.04 1jjg h VAL 89 Ca -0.31 -2.45 0.00 0.00 0.82 0.00 0.00 66.70 64.76 1jjg h VAL 89 Cb 1.16 2.71 0.00 0.00 -1.52 0.00 0.00 31.29 33.64 1jjg h VAL 89 CO 0.66 0.74 0.00 -1.14 0.02 0.00 0.00 177.57 177.85 1jjg n ARG 90 N -3.82 0.00 -3.64 1.57 0.63 -1.22 -4.88 116.66 105.30 1jjg n ARG 90 Ca -0.14 0.00 -0.37 0.00 -0.92 0.00 0.00 57.85 56.42 1jjg n ARG 90 Cb 0.97 0.00 -0.07 0.00 0.45 0.00 0.00 32.46 33.82 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1jjg s ALA 91 N 0.00 3.71 0.00 5.13 0.00 -1.26 -2.17 121.76 127.17 1jjg s ALA 91 Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 51.96 51.49 1jjg s ALA 91 Cb 0.00 -2.25 0.00 0.00 0.00 0.00 0.00 23.12 20.87 1jjg s ALA 91 CO 0.00 0.35 0.00 -3.47 0.00 0.00 0.00 175.76 172.64 1jjg n ASP 92 N 2.67 2.22 0.00 0.00 -0.08 -1.24 -4.81 116.55 115.32 1jjg n ASP 92 Ca -0.15 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.13 1jjg n ASP 92 Cb 0.53 0.08 0.00 0.00 2.34 0.00 0.00 41.12 44.07 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 93 N 2.31 2.93 0.23 0.27 0.00 -1.26 -4.96 105.19 104.71 1jjg n GLY 93 Ca 0.00 -0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.18 1jjg n GLY 93 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1jjg h LEU 94 N 0.00 0.00 -8.61 0.99 5.85 -1.90 -3.41 115.31 108.23 1jjg h LEU 94 Ca 0.00 0.00 -0.66 0.00 0.84 0.00 0.00 57.88 58.06 1jjg h LEU 94 Cb 0.00 0.00 -0.27 0.00 0.37 0.00 0.00 40.66 40.76 1jjg h LEU 94 CO 0.00 0.00 -0.77 -0.31 -0.34 0.00 0.00 178.44 177.02 1jjg s TYR 95 N -3.72 2.78 0.07 1.25 2.02 -1.24 -0.74 117.35 117.77 1jjg s TYR 95 Ca -0.01 -0.64 0.01 0.00 -0.37 0.00 0.00 57.07 56.05 1jjg s TYR 95 Cb 0.09 -1.82 -0.04 0.00 -0.40 0.00 0.00 41.96 39.80 1jjg s TYR 95 CO 0.36 -0.20 -0.06 0.08 -1.57 0.00 0.00 175.55 174.16 1jjg s VAL 96 N 0.28 0.50 0.04 0.71 1.01 -0.46 -3.58 120.40 118.90 1jjg s VAL 96 Ca -0.10 -1.65 -0.04 0.00 0.00 0.00 0.00 61.98 60.19 1jjg s VAL 96 Cb -0.16 -1.31 -0.05 0.00 0.00 0.00 0.00 36.38 34.86 1jjg s VAL 96 CO 0.06 -0.78 0.25 -1.81 0.00 0.00 0.00 175.10 172.82 1jjg s ASP 97 N -2.59 6.43 -0.02 3.32 1.11 -0.92 -1.16 116.67 122.84 1jjg s ASP 97 Ca 0.04 0.45 0.02 0.00 0.18 0.00 0.00 52.55 53.23 1jjg s ASP 97 Cb 0.02 -2.04 0.00 0.00 1.07 0.00 0.00 42.92 41.97 1jjg s ASP 97 CO -0.05 0.20 -0.06 -0.22 1.18 0.00 0.00 175.17 176.22 1jjg s LEU 98 N -2.14 1.80 -0.05 1.23 1.98 0.81 -1.52 118.68 120.79 1jjg s LEU 98 Ca 0.32 -0.12 -0.00 0.00 -2.89 0.00 0.00 54.13 51.43 1jjg s LEU 98 Cb -0.13 -0.36 0.03 0.00 0.66 0.00 0.00 46.19 46.39 1jjg s LEU 98 CO 0.21 0.04 0.00 0.00 -1.89 0.00 0.00 176.35 174.71 1jjg s ARG 99 N 0.17 0.47 0.02 1.98 1.04 -1.02 -2.39 118.95 119.22 1jjg s ARG 99 Ca -0.02 0.09 -0.30 0.00 -1.04 0.00 0.00 55.73 54.46 1jjg s ARG 99 Cb -0.06 -0.75 -0.05 0.00 -2.04 0.00 0.00 34.95 32.05 1jjg s ARG 99 CO -0.00 -0.22 1.31 0.50 -0.04 0.00 0.00 175.30 176.85 1jjg s ARG 100 N 1.53 4.34 0.71 3.89 6.06 -1.26 -1.78 118.95 132.43 1jjg s ARG 100 Ca -0.02 1.88 -0.06 0.00 -2.50 0.00 0.00 55.73 55.03 1jjg s ARG 100 Cb -0.13 -3.46 0.08 0.00 0.06 0.00 0.00 34.95 31.50 1jjg s ARG 100 CO -0.03 -0.45 1.01 0.12 -2.50 0.00 0.00 175.30 173.45 1jjg s PHE 101 N 1.82 2.63 -2.58 5.12 5.36 -1.26 -4.65 117.98 124.42 1jjg s PHE 101 Ca 0.61 0.28 0.27 0.00 -0.96 0.00 0.00 56.93 57.13 1jjg s PHE 101 Cb -0.30 -3.19 0.92 0.00 -0.34 0.00 0.00 43.02 40.11 1jjg s PHE 101 CO 0.27 -1.48 1.67 0.34 -1.46 0.00 0.00 175.22 174.56