#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 3.54 -2.73 2.03 -2.24 -1.26 -4.98 114.28 108.65 1jjg n THR 2 Ca 0.00 -2.93 -0.41 0.00 -2.27 0.00 0.00 64.05 58.44 1jjg n THR 2 Cb 0.00 -1.11 -0.05 0.00 -2.10 0.00 0.00 70.33 67.08 1jjg n THR 2 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1jjg s VAL 3 N -4.70 4.43 0.36 2.28 0.11 -1.26 -4.92 120.40 116.70 1jjg s VAL 3 Ca 0.64 2.06 0.09 0.00 -2.93 0.00 0.00 61.98 61.84 1jjg s VAL 3 Cb 0.50 -4.32 0.32 0.00 -1.53 0.00 0.00 36.38 31.35 1jjg s VAL 3 CO 0.00 0.34 1.89 0.40 -3.33 0.00 0.00 175.10 174.40 1jjg h ILE 4 N 3.91 0.87 0.00 7.04 2.04 -2.12 -3.45 117.51 125.81 1jjg h ILE 4 Ca -0.43 -0.24 0.00 0.00 1.00 0.00 0.00 64.86 65.19 1jjg h ILE 4 Cb 1.21 0.12 0.00 0.00 -0.74 0.00 0.00 36.82 37.41 1jjg h ILE 4 CO 0.71 0.13 0.00 0.29 0.00 0.00 0.00 178.15 179.28 1jjg n LYS 5 N -4.54 0.00 0.00 2.37 5.02 -1.26 -5.17 118.16 114.59 1jjg n LYS 5 Ca 0.16 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.45 1jjg n LYS 5 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.43 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 1jjg n PRO 6 N -0.78 0.29 -2.49 1.97 -0.04 -1.26 -5.02 135.00 127.68 1jjg n PRO 6 Ca 0.00 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.25 1jjg n PRO 6 Cb 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 33.50 33.47 1jjg n PRO 6 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1jjg n SER 7 N -1.75 3.79 -3.50 3.54 7.64 -1.26 -4.90 113.62 117.18 1jjg n SER 7 Ca 0.00 -3.39 -0.39 0.00 1.01 0.00 0.00 58.87 56.09 1jjg n SER 7 Cb 0.00 -0.46 0.02 0.00 -1.01 0.00 0.00 64.21 62.75 1jjg n SER 7 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1jjg n SER 8 N -0.41 7.08 -4.70 6.43 2.88 -1.26 -5.03 113.62 118.62 1jjg n SER 8 Ca 0.31 -3.70 -0.31 0.00 -1.33 0.00 0.00 58.87 53.84 1jjg n SER 8 Cb 0.74 -1.10 0.15 0.00 -0.75 0.00 0.00 64.21 63.25 1jjg n SER 8 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1jjg s ARG 9 N -4.23 1.31 0.27 -1.46 3.00 -1.26 -4.97 118.95 111.61 1jjg s ARG 9 Ca 0.41 1.37 -0.29 0.00 0.00 0.00 0.00 55.73 57.22 1jjg s ARG 9 Cb 0.22 -1.77 -0.09 0.00 0.00 0.00 0.00 34.95 33.31 1jjg s ARG 9 CO -0.16 -2.37 1.00 -1.25 0.00 0.00 0.00 175.30 172.52 1jjg s PRO 10 N -4.73 4.74 -0.38 3.54 0.04 -1.26 -5.00 135.00 131.94 1jjg s PRO 10 Ca 0.65 1.58 0.10 0.00 0.04 0.00 0.00 61.00 63.38 1jjg s PRO 10 Cb -0.21 -3.19 0.31 0.00 0.04 0.00 0.00 34.50 31.45 1jjg s PRO 10 CO 0.58 0.38 0.65 2.89 0.04 0.00 0.00 177.00 181.53 1jjg n ARG 11 N 1.26 0.86 -2.60 4.56 1.85 -1.26 -5.10 116.66 116.23 1jjg n ARG 11 Ca -0.01 -3.29 -0.41 0.00 -1.00 0.00 0.00 57.85 53.14 1jjg n ARG 11 Cb 0.47 -1.49 -0.04 0.00 -1.05 0.00 0.00 32.46 30.34 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 -1.86 4.62 -0.03 2.89 0.04 -1.26 -4.88 135.00 134.52 1jjg s PRO 12 Ca 0.38 1.60 0.01 0.00 0.04 0.00 0.00 61.00 63.03 1jjg s PRO 12 Cb 0.27 -3.33 0.03 0.00 0.04 0.00 0.00 34.50 31.52 1jjg s PRO 12 CO -0.09 0.10 0.43 2.89 0.04 0.00 0.00 177.00 180.37 1jjg n ARG 13 N 2.74 0.11 -4.29 4.56 1.85 -1.26 -5.16 116.66 115.21 1jjg n ARG 13 Ca 0.03 -0.17 -0.26 0.00 -1.00 0.00 0.00 57.85 56.45 1jjg n ARG 13 Cb 0.48 0.26 -0.08 0.00 -1.05 0.00 0.00 32.46 32.06 1jjg n ARG 13 CO 0.00 0.00 0.00 -1.59 -0.01 0.00 0.00 177.63 176.03 1jjg s LYS 14 N 0.01 2.14 0.00 2.89 -2.85 -1.26 -5.14 119.74 115.53 1jjg s LYS 14 Ca 0.01 -1.94 0.00 0.00 -1.00 0.00 0.00 55.97 53.04 1jjg s LYS 14 Cb 0.04 -1.87 0.00 0.00 -2.06 0.00 0.00 37.83 33.94 1jjg s LYS 14 CO -0.01 -0.11 0.00 -1.71 0.10 0.00 0.00 175.35 173.62 1jjg n ASN 15 N -1.16 0.00 -3.64 0.03 5.15 -1.26 -5.18 115.26 109.20 1jjg n ASN 15 Ca -0.03 0.00 -0.13 0.00 -0.60 0.00 0.00 54.58 53.82 1jjg n ASN 15 Cb 0.65 0.00 0.02 0.00 -0.53 0.00 0.00 39.78 39.92 1jjg n ASN 15 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1jjg n LYS 16 N -0.39 0.91 -4.58 1.20 5.02 -1.26 -5.14 118.16 113.92 1jjg n LYS 16 Ca 0.00 -1.86 -0.27 0.00 -2.02 0.00 0.00 58.31 54.16 1jjg n LYS 16 Cb 0.00 0.04 -0.11 0.00 -0.02 0.00 0.00 35.03 34.94 1jjg n LYS 16 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1jjg s ASN 17 N -2.93 3.71 0.00 4.39 2.20 -1.26 -5.10 114.94 115.95 1jjg s ASN 17 Ca 0.26 -1.30 0.00 0.00 -0.94 0.00 0.00 52.86 50.88 1jjg s ASN 17 Cb -0.02 -0.36 0.00 0.00 -2.00 0.00 0.00 41.25 38.87 1jjg s ASN 17 CO 0.16 -0.36 0.00 -0.38 -2.94 0.00 0.00 177.10 173.58 1jjg n ILE 18 N -0.88 0.00 -0.77 0.54 -0.00 -1.26 -5.09 119.36 111.90 1jjg n ILE 18 Ca -0.05 0.00 -0.33 0.00 -0.00 0.00 0.00 62.75 62.37 1jjg n ILE 18 Cb 0.66 -0.06 0.13 0.00 -0.00 0.00 0.00 39.64 40.36 1jjg n ILE 18 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 1jjg n LYS 19 N -0.32 -0.65 0.00 0.38 5.02 -1.26 -5.02 118.16 116.32 1jjg n LYS 19 Ca 0.00 -0.16 0.00 0.00 -2.02 0.00 0.00 58.31 56.13 1jjg n LYS 19 Cb 0.00 -1.77 0.00 0.00 -0.02 0.00 0.00 35.03 33.24 1jjg n LYS 19 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1jjg n VAL 20 N -3.79 0.00 -3.87 -0.18 0.24 -1.26 -5.15 118.33 104.32 1jjg n VAL 20 Ca 0.05 0.00 -0.25 0.00 -2.04 0.00 0.00 64.34 62.10 1jjg n VAL 20 Cb 0.56 0.00 -0.17 0.00 -1.47 0.00 0.00 33.84 32.76 1jjg n VAL 20 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 1jjg s ASN 21 N 1.00 1.88 -0.42 -1.34 2.47 -1.26 -4.99 114.94 112.27 1jjg s ASN 21 Ca 0.00 -0.20 0.09 0.00 0.42 0.00 0.00 52.86 53.17 1jjg s ASN 21 Cb 0.00 -0.66 0.41 0.00 -1.45 0.00 0.00 41.25 39.56 1jjg s ASN 21 CO 0.00 -0.14 1.02 0.35 -3.72 0.00 0.00 177.10 174.60 1jjg n THR 22 N 4.97 1.93 -3.67 -5.21 -2.24 -1.26 -4.91 114.28 103.89 1jjg n THR 22 Ca -0.11 -4.52 -0.25 0.00 -2.27 0.00 0.00 64.05 56.90 1jjg n THR 22 Cb 0.50 -0.71 0.06 0.00 -2.10 0.00 0.00 70.33 68.09 1jjg n THR 22 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1jjg n TYR 23 N -0.28 -2.63 0.00 4.78 4.02 -1.26 -4.90 117.16 116.89 1jjg n TYR 23 Ca 0.29 0.97 0.00 0.00 -0.01 0.00 0.00 57.90 59.15 1jjg n TYR 23 Cb 0.66 -4.74 0.00 0.00 -0.02 0.00 0.00 39.34 35.24 1jjg n TYR 23 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 176.86 176.39 1jjg n ARG 24 N -4.81 0.00 -3.79 -0.72 5.12 -1.26 -5.00 116.66 106.19 1jjg n ARG 24 Ca -0.02 0.00 -0.36 0.00 -1.93 0.00 0.00 57.85 55.54 1jjg n ARG 24 Cb 0.57 0.00 -0.12 0.00 -1.16 0.00 0.00 32.46 31.75 1jjg n ARG 24 CO 0.00 0.00 0.00 0.99 -1.93 0.00 0.00 177.63 176.69 1jjg s THR 25 N 0.00 3.25 -0.42 0.55 2.01 -1.26 -4.99 115.64 114.78 1jjg s THR 25 Ca 0.00 -2.08 0.04 0.00 0.31 0.00 0.00 61.69 59.96 1jjg s THR 25 Cb 0.00 -3.23 0.17 0.00 0.01 0.00 0.00 72.50 69.45 1jjg s THR 25 CO 0.00 -0.69 0.39 -0.94 -0.69 0.00 0.00 174.62 172.69 1jjg s SER 26 N 1.77 1.07 -0.23 3.53 1.04 -1.26 -4.95 113.70 114.67 1jjg s SER 26 Ca 0.08 -2.70 0.16 0.00 0.48 0.00 0.00 55.95 53.97 1jjg s SER 26 Cb -0.23 -0.01 0.47 0.00 0.10 0.00 0.00 66.02 66.35 1jjg s SER 26 CO -0.04 -0.17 1.16 0.00 0.98 0.00 0.00 173.24 175.17 1jjg n ALA 27 N 3.05 3.63 -2.67 5.32 0.00 -1.26 -5.05 120.51 123.53 1jjg n ALA 27 Ca 0.25 -3.17 -0.40 0.00 0.00 0.00 0.00 53.44 50.12 1jjg n ALA 27 Cb 0.48 -0.57 -0.05 0.00 0.00 0.00 0.00 19.45 19.31 1jjg n ALA 27 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 1jjg s MET 28 N -3.13 4.25 0.00 0.00 1.75 -1.26 -4.80 119.30 116.11 1jjg s MET 28 Ca 0.39 0.75 0.00 0.00 -1.25 0.00 0.00 55.69 55.58 1jjg s MET 28 Cb 0.37 -3.57 0.00 0.00 2.84 0.00 0.00 34.83 34.48 1jjg s MET 28 CO -0.03 -0.24 0.00 -0.25 -0.65 0.00 0.00 175.02 173.85 1jjg n ASP 29 N 4.99 0.00 -4.16 1.11 9.92 -1.26 -5.16 116.55 122.00 1jjg n ASP 29 Ca 0.00 0.00 -0.10 0.00 -0.53 0.00 0.00 54.79 54.16 1jjg n ASP 29 Cb 0.50 0.25 -0.10 0.00 -0.64 0.00 0.00 41.12 41.13 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 1jjg s LEU 30 N -3.60 2.23 0.24 0.64 1.43 -1.26 -5.17 118.68 113.18 1jjg s LEU 30 Ca 0.00 -1.09 -0.14 0.00 -1.03 0.00 0.00 54.13 51.87 1jjg s LEU 30 Cb 0.00 0.10 0.00 0.00 0.03 0.00 0.00 46.19 46.32 1jjg s LEU 30 CO 0.00 -0.59 0.49 -0.94 0.23 0.00 0.00 176.35 175.54 1jjg s SER 31 N -3.04 -0.12 -0.04 2.29 1.04 -1.26 -5.01 113.70 107.56 1jjg s SER 31 Ca 0.16 -0.83 -0.30 0.00 0.48 0.00 0.00 55.95 55.46 1jjg s SER 31 Cb 0.07 0.59 -0.03 0.00 0.10 0.00 0.00 66.02 66.75 1jjg s SER 31 CO -0.03 -1.13 1.08 -2.16 0.98 0.00 0.00 173.24 171.98 1jjg s PRO 32 N -3.98 4.44 0.00 4.02 0.04 -1.26 -4.44 135.00 133.81 1jjg s PRO 32 Ca 0.19 1.52 0.00 0.00 0.04 0.00 0.00 61.00 62.75 1jjg s PRO 32 Cb -0.01 -3.50 0.00 0.00 0.04 0.00 0.00 34.50 31.03 1jjg s PRO 32 CO 0.06 -0.27 0.00 0.41 0.04 0.00 0.00 177.00 177.24 1jjg n GLY 33 N 3.13 -0.94 3.57 0.56 0.00 -1.24 -5.09 105.19 105.18 1jjg n GLY 33 Ca 0.09 -0.27 -0.10 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.54 -0.37 0.30 1.61 0.15 -1.26 -4.98 113.70 108.61 1jjg s SER 34 Ca 0.00 0.38 0.07 0.00 0.70 0.00 0.00 55.95 57.10 1jjg s SER 34 Cb 0.00 0.31 -0.02 0.00 -1.71 0.00 0.00 66.02 64.59 1jjg s SER 34 CO 0.00 -0.35 0.36 -0.69 1.20 0.00 0.00 173.24 173.75 1jjg s VAL 35 N -1.21 4.23 -0.07 4.45 1.01 -1.26 -1.19 120.40 126.35 1jjg s VAL 35 Ca -0.01 -1.16 -0.32 0.00 0.00 0.00 0.00 61.98 60.49 1jjg s VAL 35 Cb -0.00 -3.44 0.12 0.00 0.00 0.00 0.00 36.38 33.05 1jjg s VAL 35 CO 0.01 -0.23 1.14 -2.28 0.00 0.00 0.00 175.10 173.75 1jjg s HIS 36 N -2.16 -0.14 -0.08 5.22 5.04 -0.58 -4.93 115.29 117.65 1jjg s HIS 36 Ca 0.40 0.04 -0.05 0.00 -1.54 0.00 0.00 55.06 53.91 1jjg s HIS 36 Cb -0.08 0.54 -0.04 0.00 0.04 0.00 0.00 32.58 33.04 1jjg s HIS 36 CO 0.29 -0.36 0.13 -1.21 -2.34 0.00 0.00 174.74 171.24 1jjg s GLU 37 N -2.65 3.34 0.34 2.88 8.01 -1.26 -1.84 118.70 127.52 1jjg s GLU 37 Ca 0.10 -0.25 -0.10 0.00 0.01 0.00 0.00 54.97 54.73 1jjg s GLU 37 Cb 0.01 -3.08 0.02 0.00 -4.31 0.00 0.00 34.13 26.76 1jjg s GLU 37 CO -0.04 0.73 0.60 0.20 0.01 0.00 0.00 175.26 176.76 1jjg s GLY 38 N -1.31 0.84 0.19 -1.39 0.00 -0.88 -4.94 107.32 99.84 1jjg s GLY 38 Ca 0.19 -1.07 -0.00 0.00 0.00 0.00 0.00 44.72 43.83 1jjg s GLY 38 CO 0.08 -0.64 0.37 -0.42 0.00 0.00 0.00 173.10 172.50 1jjg s ILE 39 N -3.02 5.22 0.10 0.90 1.01 -0.84 -1.40 121.20 123.18 1jjg s ILE 39 Ca 0.23 -0.41 -0.01 0.00 0.00 0.00 0.00 60.65 60.45 1jjg s ILE 39 Cb -0.02 -3.73 -0.04 0.00 0.01 0.00 0.00 42.46 38.67 1jjg s ILE 39 CO 0.14 -0.16 0.27 -0.69 0.00 0.00 0.00 174.94 174.50 1jjg s VAL 40 N -1.85 5.32 0.04 2.92 1.01 -0.49 -1.90 120.40 125.44 1jjg s VAL 40 Ca 0.38 -0.30 -0.03 0.00 0.00 0.00 0.00 61.98 62.03 1jjg s VAL 40 Cb -0.11 -3.64 -0.02 0.00 0.00 0.00 0.00 36.38 32.61 1jjg s VAL 40 CO 0.29 0.08 0.04 -0.47 0.00 0.00 0.00 175.10 175.03 1jjg s TYR 41 N -1.59 0.29 -0.21 5.22 5.04 0.92 -2.81 117.35 124.22 1jjg s TYR 41 Ca 0.37 -0.65 -0.06 0.00 -2.44 0.00 0.00 57.07 54.29 1jjg s TYR 41 Cb -0.13 -0.21 -0.03 0.00 0.35 0.00 0.00 41.96 41.94 1jjg s TYR 41 CO 0.27 -0.33 0.04 -0.59 -1.34 0.00 0.00 175.55 173.60 1jjg s PHE 42 N -2.67 3.10 0.00 4.97 -0.71 -1.26 -1.91 117.98 119.50 1jjg s PHE 42 Ca -0.04 -0.31 0.00 0.00 -1.04 0.00 0.00 56.93 55.54 1jjg s PHE 42 Cb -0.01 -2.13 0.00 0.00 -1.21 0.00 0.00 43.02 39.68 1jjg s PHE 42 CO -0.05 -0.17 0.00 1.63 -1.34 0.00 0.00 175.22 175.29 1jjg n LYS 43 N 4.26 1.85 0.00 1.99 4.76 -0.64 -4.92 118.16 125.46 1jjg n LYS 43 Ca -0.17 0.00 0.06 0.00 -2.87 0.00 0.00 58.31 55.33 1jjg n LYS 43 Cb 0.52 0.00 0.35 0.00 -1.84 0.00 0.00 35.03 34.06 1jjg n LYS 43 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1jjg n ASP 44 N -1.56 0.00 0.00 4.39 8.00 -1.26 -4.49 116.55 121.63 1jjg n ASP 44 Ca 0.00 -1.54 0.00 0.00 0.71 0.00 0.00 54.79 53.96 1jjg n ASP 44 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjg n GLY 45 N 0.63 0.10 1.79 0.44 0.00 -1.26 -5.15 105.19 101.73 1jjg n GLY 45 Ca 0.09 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 0.00 -4.15 -0.61 -5.35 -1.26 -5.14 119.36 102.85 1jjg n ILE 46 Ca 0.00 -1.02 -0.23 0.00 -0.27 0.00 0.00 62.75 61.23 1jjg n ILE 46 Cb 0.00 -0.30 -0.05 0.00 -1.74 0.00 0.00 39.64 37.55 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 -1.26 3.02 -0.05 4.28 0.40 -0.66 -1.62 117.98 122.09 1jjg s PHE 47 Ca 0.15 -0.12 0.01 0.00 -0.60 0.00 0.00 56.93 56.37 1jjg s PHE 47 Cb -0.01 -1.37 0.02 0.00 0.51 0.00 0.00 43.02 42.17 1jjg s PHE 47 CO 0.10 0.54 -0.05 0.15 0.70 0.00 0.00 175.22 176.65 1jjg s LYS 48 N -3.68 0.96 -0.26 0.44 1.02 -0.80 -0.76 119.74 116.66 1jjg s LYS 48 Ca 0.32 -0.14 -0.08 0.00 0.02 0.00 0.00 55.97 56.10 1jjg s LYS 48 Cb -0.08 -0.96 -0.02 0.00 -0.52 0.00 0.00 37.83 36.25 1jjg s LYS 48 CO 0.23 -0.09 0.08 0.08 -0.92 0.00 0.00 175.35 174.73 1jjg s VAL 49 N 1.01 4.31 -0.27 3.17 1.01 -0.14 -0.05 120.40 129.43 1jjg s VAL 49 Ca -0.09 -0.26 -0.11 0.00 0.00 0.00 0.00 61.98 61.52 1jjg s VAL 49 Cb -0.14 -3.06 -0.05 0.00 0.00 0.00 0.00 36.38 33.13 1jjg s VAL 49 CO -0.00 0.28 0.20 -0.13 0.00 0.00 0.00 175.10 175.45 1jjg s ARG 50 N 1.60 3.98 -1.28 2.72 1.81 -0.80 -0.79 118.95 126.20 1jjg s ARG 50 Ca 0.06 -0.27 -0.11 0.00 -1.72 0.00 0.00 55.73 53.69 1jjg s ARG 50 Cb -0.16 -3.63 0.15 0.00 -0.45 0.00 0.00 34.95 30.86 1jjg s ARG 50 CO 0.04 -0.14 1.81 1.28 -0.68 0.00 0.00 175.30 177.60 1jjg n LEU 51 N 4.93 6.30 -4.71 2.53 4.32 -0.83 -1.98 117.00 127.56 1jjg n LEU 51 Ca -0.14 -4.53 -0.42 0.00 -0.02 0.00 0.00 56.01 50.90 1jjg n LEU 51 Cb 0.52 -1.54 -0.03 0.00 -1.62 0.00 0.00 43.42 40.75 1jjg n LEU 51 CO 0.34 1.17 1.03 -0.22 -1.22 0.00 0.00 177.39 178.48 1jjg s LEU 52 N 0.60 4.36 0.00 2.23 2.96 -1.26 -3.10 118.68 124.47 1jjg s LEU 52 Ca 0.41 2.21 0.00 0.00 -0.22 0.00 0.00 54.13 56.53 1jjg s LEU 52 Cb 0.07 -3.58 0.00 0.00 0.50 0.00 0.00 46.19 43.18 1jjg s LEU 52 CO -0.00 -0.62 0.00 0.61 -1.32 0.00 0.00 176.35 175.02 1jjg n GLY 53 N 3.45 1.57 0.00 7.98 0.00 -1.26 -4.96 105.19 111.97 1jjg n GLY 53 Ca 0.11 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.68 1jjg n GLY 53 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1jjg n TYR 54 N 0.00 0.00 -2.66 1.61 4.19 -1.18 -4.94 117.16 114.19 1jjg n TYR 54 Ca 0.00 0.00 -0.03 0.00 3.31 0.00 0.00 57.90 61.18 1jjg n TYR 54 Cb 0.00 -0.45 0.06 0.00 0.49 0.00 0.00 39.34 39.44 1jjg n TYR 54 CO 0.00 0.00 0.00 -1.91 0.91 0.00 0.00 176.86 175.86 1jjg n GLU 55 N -1.85 0.09 -0.93 2.98 2.13 -1.26 -4.91 120.64 116.89 1jjg n GLU 55 Ca 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 57.16 57.20 1jjg n GLU 55 Cb 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 31.44 31.66 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jjg n GLY 56 N 0.08 0.23 3.65 8.31 0.00 -1.26 -4.88 105.19 111.32 1jjg n GLY 56 Ca -0.16 0.00 -0.57 0.00 0.00 0.00 0.00 46.02 45.29 1jjg n GLY 56 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1jjg n HIS 57 N -2.29 1.94 -3.66 1.61 8.25 -1.26 -4.89 115.22 114.92 1jjg n HIS 57 Ca 0.00 0.53 -0.39 0.00 -0.26 0.00 0.00 57.72 57.60 1jjg n HIS 57 Cb 0.25 -2.46 -0.12 0.00 1.12 0.00 0.00 29.99 28.78 1jjg n HIS 57 CO 0.00 0.00 0.00 -2.00 0.64 0.00 0.00 176.34 174.98 1jjg s GLU 58 N 4.07 2.84 0.35 -0.41 2.12 -0.36 -1.96 118.70 125.36 1jjg s GLU 58 Ca 1.01 -1.05 0.08 0.00 0.36 0.00 0.00 54.97 55.37 1jjg s GLU 58 Cb -1.08 -3.60 -0.04 0.00 0.26 0.00 0.00 34.13 29.68 1jjg s GLU 58 CO 0.64 -0.64 0.21 0.00 -0.54 0.00 0.00 175.26 174.93 1jjg s ILE 60 N -2.41 0.60 -0.21 0.00 -4.36 -0.43 -0.96 121.20 113.43 1jjg s ILE 60 Ca 0.40 -0.26 -0.12 0.00 -0.26 0.00 0.00 60.65 60.42 1jjg s ILE 60 Cb -0.03 -0.55 -0.05 0.00 1.25 0.00 0.00 42.46 43.08 1jjg s ILE 60 CO 0.24 0.20 0.20 -0.22 0.24 0.00 0.00 174.94 175.61 1jjg s LEU 61 N 0.28 4.18 0.00 0.37 2.96 0.06 -0.18 118.68 126.35 1jjg s LEU 61 Ca -0.04 0.28 0.00 0.00 -0.22 0.00 0.00 54.13 54.15 1jjg s LEU 61 Cb -0.08 -2.20 0.00 0.00 0.50 0.00 0.00 46.19 44.41 1jjg s LEU 61 CO 0.00 0.10 0.00 -0.11 -1.32 0.00 0.00 176.35 175.02 1jjg n LEU 62 N 3.90 0.00 -0.24 -0.68 7.94 -0.99 -1.66 117.00 125.28 1jjg n LEU 62 Ca -0.14 0.00 0.16 0.00 -1.11 0.00 0.00 56.01 54.92 1jjg n LEU 62 Cb 0.52 0.06 0.47 0.00 0.53 0.00 0.00 43.42 44.99 1jjg n LEU 62 CO 0.37 -0.29 1.22 -0.78 -1.11 0.00 0.00 177.39 176.81 1jjg h ASP 63 N 0.00 0.48 -0.11 1.96 1.82 -1.89 -2.63 116.42 116.06 1jjg h ASP 63 Ca 0.00 0.04 0.01 0.00 -0.39 0.00 0.00 57.03 56.69 1jjg h ASP 63 Cb 0.00 -0.05 -0.02 0.00 0.68 0.00 0.00 39.33 39.94 1jjg h ASP 63 CO 0.00 0.22 -0.10 0.22 -1.61 0.00 0.00 179.24 177.97 1jjg h TYR 64 N 0.50 -0.31 0.42 0.28 3.20 -1.81 -2.45 116.97 116.80 1jjg h TYR 64 Ca 0.45 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.33 1jjg h TYR 64 Cb 0.97 0.15 -0.03 0.00 1.54 0.00 0.00 36.73 39.37 1jjg h TYR 64 CO -0.00 -0.08 -0.52 -0.07 -1.64 0.00 0.00 178.16 175.85 1jjg h LEU 65 N -0.05 -1.45 2.91 2.82 4.07 -1.84 -3.46 115.31 118.32 1jjg h LEU 65 Ca 0.02 0.13 -0.39 0.00 0.08 0.00 0.00 57.88 57.71 1jjg h LEU 65 Cb 0.09 0.49 -0.02 0.00 1.08 0.00 0.00 40.66 42.31 1jjg h LEU 65 CO -0.13 -0.65 -0.50 -3.20 -1.08 0.00 0.00 178.44 172.88 1jjg n ASN 66 N -5.55 -5.59 -3.41 -0.43 5.15 -0.92 -2.75 115.26 101.75 1jjg n ASN 66 Ca -0.11 0.02 -0.17 0.00 -0.60 0.00 0.00 54.58 53.72 1jjg n ASN 66 Cb 0.46 -4.67 0.03 0.00 -0.53 0.00 0.00 39.78 35.07 1jjg n ASN 66 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1jjg n TYR 67 N -3.90 -2.40 -3.44 1.20 4.19 -1.26 -4.99 117.16 106.56 1jjg n TYR 67 Ca -0.23 0.82 -0.23 0.00 3.31 0.00 0.00 57.90 61.57 1jjg n TYR 67 Cb 0.68 -3.69 -0.11 0.00 0.49 0.00 0.00 39.34 36.71 1jjg n TYR 67 CO 0.00 0.00 0.00 0.50 0.91 0.00 0.00 176.86 178.27 1jjg s ARG 68 N -4.50 0.43 0.59 2.98 3.52 -1.11 -5.09 118.95 115.77 1jjg s ARG 68 Ca 0.23 -0.76 0.00 0.00 -0.13 0.00 0.00 55.73 55.07 1jjg s ARG 68 Cb -0.06 -0.98 0.00 0.00 -1.56 0.00 0.00 34.95 32.34 1jjg s ARG 68 CO 0.81 -1.12 0.00 1.04 -0.81 0.00 0.00 175.30 175.22 1jjg n GLN 69 N 4.66 -3.94 0.01 5.12 3.00 -1.26 -4.97 117.38 120.00 1jjg n GLN 69 Ca 0.04 3.09 -0.03 0.00 -0.01 0.00 0.00 57.00 60.09 1jjg n GLN 69 Cb 0.42 -3.95 -0.01 0.00 0.00 0.00 0.00 30.24 26.70 1jjg n GLN 69 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 1jjg n ASP 70 N -2.92 1.21 -2.65 1.08 9.92 -1.26 -5.05 116.55 116.87 1jjg n ASP 70 Ca -0.02 0.17 -0.04 0.00 -0.53 0.00 0.00 54.79 54.38 1jjg n ASP 70 Cb 0.52 -0.40 -0.03 0.00 -0.64 0.00 0.00 41.12 40.56 1jjg n ASP 70 CO 0.00 0.00 0.00 0.41 0.13 0.00 0.00 177.20 177.74 1jjg n THR 71 N -3.67-12.57 -0.20 -3.53 -1.04 -1.26 -4.86 114.28 87.15 1jjg n THR 71 Ca -0.05 2.44 -0.07 0.00 -2.04 0.00 0.00 64.05 64.33 1jjg n THR 71 Cb 0.18 -6.69 0.03 0.00 -1.82 0.00 0.00 70.33 62.04 1jjg n THR 71 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 1jjg h LEU 72 N 3.74 0.74 -2.87 -4.42 4.07 -2.05 -3.48 115.31 111.05 1jjg h LEU 72 Ca -0.36 -0.11 -0.18 0.00 0.08 0.00 0.00 57.88 57.31 1jjg h LEU 72 Cb 0.81 -0.19 0.01 0.00 1.08 0.00 0.00 40.66 42.37 1jjg h LEU 72 CO 0.04 0.64 -0.71 0.47 -1.08 0.00 0.00 178.44 177.81 1jjg n ASP 73 N -4.57 -6.81 -0.24 -0.43 9.92 -1.26 -4.41 116.55 108.76 1jjg n ASP 73 Ca 0.03 0.04 0.32 0.00 -0.53 0.00 0.00 54.79 54.65 1jjg n ASP 73 Cb 0.11 -3.79 0.63 0.00 -0.64 0.00 0.00 41.12 37.43 1jjg n ASP 73 CO 0.00 0.00 0.00 0.08 0.13 0.00 0.00 177.20 177.41 1jjg h ARG 74 N 1.48 0.00 -0.01 -1.24 0.11 -2.01 0.43 114.38 113.13 1jjg h ARG 74 Ca -0.25 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.82 1jjg h ARG 74 Cb 1.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.25 1jjg h ARG 74 CO 0.25 0.00 -0.03 1.25 0.10 0.00 0.00 179.97 181.54 1jjg h LEU 75 N 0.00 0.04 -2.25 0.08 6.46 -2.01 -3.04 115.31 114.60 1jjg h LEU 75 Ca 0.50 -0.58 0.03 0.00 -0.12 0.00 0.00 57.88 57.72 1jjg h LEU 75 Cb 2.49 -0.01 -0.00 0.00 -0.73 0.00 0.00 40.66 42.40 1jjg h LEU 75 CO -0.01 0.61 0.11 0.50 -0.62 0.00 0.00 178.44 179.03 1jjg h LYS 76 N -0.52 0.00 0.22 1.25 1.63 -0.41 -1.97 116.57 116.77 1jjg h LYS 76 Ca 0.00 0.00 0.01 0.00 -0.85 0.00 0.00 60.65 59.81 1jjg h LYS 76 Cb 0.61 0.00 -0.03 0.00 -0.60 0.00 0.00 32.23 32.20 1jjg h LYS 76 CO 0.01 0.00 -0.36 1.49 -3.45 0.00 0.00 179.45 177.13 1jjg h GLU 77 N 0.00 -0.63 0.00 1.90 4.81 -1.31 -0.51 114.58 118.83 1jjg h GLU 77 Ca 0.05 0.04 -0.11 0.00 -0.13 0.00 0.00 59.36 59.21 1jjg h GLU 77 Cb 0.26 0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.77 1jjg h GLU 77 CO -0.00 -0.42 -0.53 0.00 -0.73 0.00 0.00 179.01 177.33 1jjg h ARG 78 N -0.66 0.00 0.00 1.92 2.47 -1.57 -3.08 114.38 113.46 1jjg h ARG 78 Ca 0.01 0.00 -0.05 0.00 -1.26 0.00 0.00 59.98 58.67 1jjg h ARG 78 Cb 0.64 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.95 1jjg h ARG 78 CO -0.15 0.53 -0.26 1.25 0.56 0.00 0.00 179.97 181.90 1jjg h LEU 79 N 0.00 0.00 -9.19 3.04 5.85 -0.86 -3.45 115.31 110.71 1jjg h LEU 79 Ca -0.01 0.00 -0.51 0.00 0.84 0.00 0.00 57.88 58.21 1jjg h LEU 79 Cb 1.19 0.00 0.25 0.00 0.37 0.00 0.00 40.66 42.46 1jjg h LEU 79 CO 0.07 0.26 -2.00 0.52 -0.34 0.00 0.00 178.44 176.95 1jjg n VAL 80 N -4.06 0.00 0.00 1.05 0.31 -0.25 -2.17 118.33 113.22 1jjg n VAL 80 Ca -0.02 -0.22 0.00 0.00 -0.01 0.00 0.00 64.34 64.09 1jjg n VAL 80 Cb 0.32 -0.16 0.00 0.00 -0.91 0.00 0.00 33.84 33.09 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 3.06 1.77 3.02 2.92 0.00 -1.12 -4.96 105.19 109.87 1jjg n GLY 81 Ca -0.01 -0.23 -0.30 0.00 0.00 0.00 0.00 46.02 45.48 1jjg n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjg n ARG 82 N 0.00 -0.51 -3.73 1.61 5.12 -0.92 -2.35 116.66 115.88 1jjg n ARG 82 Ca 0.00 -0.15 -0.37 0.00 -1.93 0.00 0.00 57.85 55.40 1jjg n ARG 82 Cb 0.00 -1.17 -0.06 0.00 -1.16 0.00 0.00 32.46 30.07 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1jjg s VAL 83 N -2.05 5.34 0.18 1.55 1.01 -1.26 -1.39 120.40 123.78 1jjg s VAL 83 Ca 0.35 0.44 0.01 0.00 0.00 0.00 0.00 61.98 62.77 1jjg s VAL 83 Cb 0.04 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.85 1jjg s VAL 83 CO 0.54 0.59 0.05 0.27 0.00 0.00 0.00 175.10 176.55 1jjg s ILE 84 N -0.93 0.41 -0.20 2.22 -5.25 -0.49 -4.94 121.20 112.02 1jjg s ILE 84 Ca 0.18 -1.97 -0.09 0.00 -0.99 0.00 0.00 60.65 57.78 1jjg s ILE 84 Cb -0.14 -2.27 -0.05 0.00 2.95 0.00 0.00 42.46 42.96 1jjg s ILE 84 CO 0.07 -0.30 0.11 -1.59 -1.79 0.00 0.00 174.94 171.43 1jjg s LYS 85 N -4.01 4.06 0.28 0.37 -2.85 -1.26 -2.07 119.74 114.27 1jjg s LYS 85 Ca 0.29 -0.29 0.02 0.00 -1.00 0.00 0.00 55.97 54.99 1jjg s LYS 85 Cb 0.07 -3.36 -0.03 0.00 -2.06 0.00 0.00 37.83 32.45 1jjg s LYS 85 CO 0.07 0.22 0.27 0.95 0.10 0.00 0.00 175.35 176.96 1jjg s THR 86 N 0.55 0.00 0.27 3.79 -4.23 -0.77 -4.82 115.64 110.44 1jjg s THR 86 Ca 0.06 -1.91 0.06 0.00 -1.18 0.00 0.00 61.69 58.72 1jjg s THR 86 Cb -0.12 -2.50 -0.03 0.00 1.34 0.00 0.00 72.50 71.19 1jjg s THR 86 CO 0.00 0.00 0.35 -0.13 -0.54 0.00 0.00 174.62 174.31 1jjg s ARG 87 N -3.67 3.22 -0.41 3.99 3.00 -0.76 -1.53 118.95 122.80 1jjg s ARG 87 Ca 0.38 -0.91 -0.16 0.00 0.00 0.00 0.00 55.73 55.03 1jjg s ARG 87 Cb 0.03 -2.79 0.02 0.00 0.00 0.00 0.00 34.95 32.22 1jjg s ARG 87 CO 0.20 0.32 0.39 0.08 0.00 0.00 0.00 175.30 176.29 1jjg s VAL 88 N -2.08 5.14 0.18 3.52 1.01 -0.34 -2.32 120.40 125.52 1jjg s VAL 88 Ca 0.37 -0.42 -0.09 0.00 0.00 0.00 0.00 61.98 61.84 1jjg s VAL 88 Cb -0.09 -3.99 0.08 0.00 0.00 0.00 0.00 36.38 32.38 1jjg s VAL 88 CO 0.29 -0.37 1.66 0.58 0.00 0.00 0.00 175.10 177.26 1jjg h VAL 89 N 5.69 1.26 0.00 2.92 2.07 -1.38 -3.28 116.25 123.53 1jjg h VAL 89 Ca -0.27 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.17 1jjg h VAL 89 Cb 1.12 0.72 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1jjg h VAL 89 CO 0.77 0.40 0.00 -1.14 0.02 0.00 0.00 177.57 177.62 1jjg n ARG 90 N -4.22 0.00 -2.80 1.57 0.00 -1.21 -4.78 116.66 105.22 1jjg n ARG 90 Ca 0.04 0.00 -0.42 0.00 -0.00 0.00 0.00 57.85 57.46 1jjg n ARG 90 Cb 0.31 0.00 -0.03 0.00 0.00 0.00 0.00 32.46 32.74 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1jjg s ALA 91 N 0.00 3.57 -0.37 5.13 0.00 -1.26 -2.17 121.76 126.66 1jjg s ALA 91 Ca 0.00 0.08 0.06 0.00 0.00 0.00 0.00 51.96 52.10 1jjg s ALA 91 Cb 0.00 -3.35 0.17 0.00 0.00 0.00 0.00 23.12 19.94 1jjg s ALA 91 CO 0.00 -0.81 0.54 -0.51 0.00 0.00 0.00 175.76 174.99 1jjg s ASP 92 N 1.20 -0.69 0.00 0.00 1.11 -1.24 -4.97 116.67 112.07 1jjg s ASP 92 Ca 0.40 -0.83 0.00 0.00 0.18 0.00 0.00 52.55 52.30 1jjg s ASP 92 Cb -0.16 1.54 0.00 0.00 1.07 0.00 0.00 42.92 45.37 1jjg s ASP 92 CO 0.10 -0.22 0.00 0.61 1.18 0.00 0.00 175.17 176.84 1jjg n GLY 93 N 4.58 -3.43 0.19 0.21 0.00 -1.26 -4.29 105.19 101.19 1jjg n GLY 93 Ca 0.09 -2.00 0.13 0.00 0.00 0.00 0.00 46.02 44.25 1jjg n GLY 93 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jjg h LEU 94 N 0.00 0.00 -8.79 0.99 4.07 -1.97 -3.39 115.31 106.22 1jjg h LEU 94 Ca 0.00 0.00 -0.64 0.00 0.08 0.00 0.00 57.88 57.32 1jjg h LEU 94 Cb 0.00 0.00 -0.21 0.00 1.08 0.00 0.00 40.66 41.53 1jjg h LEU 94 CO 0.00 0.00 -0.64 -0.31 -1.08 0.00 0.00 178.44 176.41 1jjg s TYR 95 N -3.62 3.08 0.26 1.13 2.02 -1.24 -1.22 117.35 117.75 1jjg s TYR 95 Ca -0.02 -0.32 0.10 0.00 -0.37 0.00 0.00 57.07 56.45 1jjg s TYR 95 Cb 0.08 -2.09 -0.05 0.00 -0.40 0.00 0.00 41.96 39.50 1jjg s TYR 95 CO 0.26 -0.15 -0.16 0.08 -1.57 0.00 0.00 175.55 174.02 1jjg s VAL 96 N 0.87 2.13 0.06 0.71 1.01 -0.70 -3.63 120.40 120.85 1jjg s VAL 96 Ca 0.02 -2.30 -0.04 0.00 0.00 0.00 0.00 61.98 59.66 1jjg s VAL 96 Cb -0.14 -2.25 -0.05 0.00 0.00 0.00 0.00 36.38 33.94 1jjg s VAL 96 CO 0.02 -0.44 0.27 -1.81 0.00 0.00 0.00 175.10 173.14 1jjg s ASP 97 N -3.45 6.44 -0.03 3.32 1.11 -0.92 -1.32 116.67 121.83 1jjg s ASP 97 Ca 0.28 0.46 0.02 0.00 0.18 0.00 0.00 52.55 53.49 1jjg s ASP 97 Cb -0.02 -2.04 0.00 0.00 1.07 0.00 0.00 42.92 41.93 1jjg s ASP 97 CO 0.12 0.17 -0.08 -0.22 1.18 0.00 0.00 175.17 176.34 1jjg s LEU 98 N -2.27 1.76 -0.09 1.23 1.98 0.75 -1.03 118.68 121.01 1jjg s LEU 98 Ca 0.34 -0.17 -0.01 0.00 -2.89 0.00 0.00 54.13 51.40 1jjg s LEU 98 Cb -0.13 -0.50 0.03 0.00 0.66 0.00 0.00 46.19 46.25 1jjg s LEU 98 CO 0.23 0.05 -0.04 -0.60 -1.89 0.00 0.00 176.35 174.10 1jjg s ARG 99 N 0.25 1.02 0.65 1.98 3.52 -0.98 -2.33 118.95 123.06 1jjg s ARG 99 Ca -0.04 -0.06 -0.09 0.00 -0.13 0.00 0.00 55.73 55.41 1jjg s ARG 99 Cb -0.08 -1.23 0.01 0.00 -1.56 0.00 0.00 34.95 32.08 1jjg s ARG 99 CO 0.00 -0.27 1.02 0.50 -0.81 0.00 0.00 175.30 175.74 1jjg s ARG 100 N 1.79 2.98 -0.03 5.12 3.52 -1.26 -1.82 118.95 129.25 1jjg s ARG 100 Ca 0.04 0.34 0.07 0.00 -0.13 0.00 0.00 55.73 56.05 1jjg s ARG 100 Cb -0.13 -2.12 -0.02 0.00 -1.56 0.00 0.00 34.95 31.13 1jjg s ARG 100 CO -0.06 -0.85 -0.25 0.12 -0.81 0.00 0.00 175.30 173.44 1jjg s PHE 101 N -3.20 2.31 -2.87 5.12 5.36 -1.26 -4.59 117.98 118.84 1jjg s PHE 101 Ca 0.56 -0.49 0.25 0.00 -0.96 0.00 0.00 56.93 56.29 1jjg s PHE 101 Cb -0.11 -1.49 0.42 0.00 -0.34 0.00 0.00 43.02 41.50 1jjg s PHE 101 CO 0.50 -0.07 1.39 0.34 -1.46 0.00 0.00 175.22 175.91