#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjg s THR 2 N 0.00 3.61 -0.30 1.12 2.01 -1.26 -4.95 115.64 115.87 1jjg s THR 2 Ca 0.00 -0.19 -0.26 0.00 0.31 0.00 0.00 61.69 61.55 1jjg s THR 2 Cb 0.00 -4.46 0.01 0.00 0.01 0.00 0.00 72.50 68.06 1jjg s THR 2 CO 0.00 -1.39 0.93 -0.69 -0.69 0.00 0.00 174.62 172.78 1jjg s VAL 3 N 7.62 4.67 -0.00 3.82 1.01 -1.26 -4.90 120.40 131.36 1jjg s VAL 3 Ca 0.56 1.50 -0.01 0.00 0.00 0.00 0.00 61.98 64.02 1jjg s VAL 3 Cb -0.06 -4.27 -0.00 0.00 0.00 0.00 0.00 36.38 32.04 1jjg s VAL 3 CO 0.05 -0.33 -0.03 -0.38 0.00 0.00 0.00 175.10 174.41 1jjg n ILE 4 N 5.64 0.25 -3.88 2.22 -0.00 -1.26 -4.91 119.36 117.42 1jjg n ILE 4 Ca 0.08 0.22 -0.30 0.00 -0.00 0.00 0.00 62.75 62.75 1jjg n ILE 4 Cb 0.47 -1.33 -0.12 0.00 -0.00 0.00 0.00 39.64 38.66 1jjg n ILE 4 CO 0.00 0.00 0.00 -0.75 -0.00 0.00 0.00 176.55 175.80 1jjg s LYS 5 N -1.26 2.44 0.26 0.38 2.20 -1.26 -5.08 119.74 117.43 1jjg s LYS 5 Ca -0.02 -3.15 -0.29 0.00 -0.36 0.00 0.00 55.97 52.14 1jjg s LYS 5 Cb 0.00 -3.47 -0.09 0.00 -1.51 0.00 0.00 37.83 32.77 1jjg s LYS 5 CO 0.03 -1.24 0.98 -1.25 -0.36 0.00 0.00 175.35 173.52 1jjg s PRO 6 N -1.14 4.75 -0.39 4.03 0.04 -1.26 -5.03 135.00 136.00 1jjg s PRO 6 Ca 0.23 1.55 -0.10 0.00 0.04 0.00 0.00 61.00 62.72 1jjg s PRO 6 Cb -0.10 -3.18 0.05 0.00 0.04 0.00 0.00 34.50 31.31 1jjg s PRO 6 CO -0.12 0.40 0.22 -1.54 0.04 0.00 0.00 177.00 176.00 1jjg s SER 7 N -1.16 5.65 -0.50 6.66 1.04 -1.26 -4.97 113.70 119.17 1jjg s SER 7 Ca 0.43 -1.26 0.06 0.00 0.48 0.00 0.00 55.95 55.67 1jjg s SER 7 Cb -0.27 -1.99 0.20 0.00 0.10 0.00 0.00 66.02 64.06 1jjg s SER 7 CO 0.33 -0.46 0.70 -1.54 0.98 0.00 0.00 173.24 173.26 1jjg n SER 8 N 4.94 -2.86 -4.83 7.02 3.41 -1.26 -5.14 113.62 114.91 1jjg n SER 8 Ca -0.11 -2.92 -0.33 0.00 -0.26 0.00 0.00 58.87 55.26 1jjg n SER 8 Cb 0.44 1.40 -0.05 0.00 -0.26 0.00 0.00 64.21 65.74 1jjg n SER 8 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1jjg s ARG 9 N 0.66 4.08 0.25 4.33 0.52 -1.26 -5.02 118.95 122.51 1jjg s ARG 9 Ca 0.31 1.05 -0.30 0.00 -0.52 0.00 0.00 55.73 56.28 1jjg s ARG 9 Cb 0.05 -2.16 -0.09 0.00 0.52 0.00 0.00 34.95 33.28 1jjg s ARG 9 CO -0.11 -0.16 1.00 -1.25 0.02 0.00 0.00 175.30 174.81 1jjg s PRO 10 N -3.59 4.76 -0.44 3.54 0.04 -1.26 -5.00 135.00 133.06 1jjg s PRO 10 Ca 0.61 1.61 0.07 0.00 0.04 0.00 0.00 61.00 63.33 1jjg s PRO 10 Cb -0.10 -3.25 0.27 0.00 0.04 0.00 0.00 34.50 31.46 1jjg s PRO 10 CO 0.22 0.38 0.78 -2.13 0.04 0.00 0.00 177.00 176.28 1jjg n ARG 11 N 1.46 0.82 -2.52 4.56 0.63 -1.26 -5.10 116.66 115.25 1jjg n ARG 11 Ca -0.01 -2.48 -0.43 0.00 -0.92 0.00 0.00 57.85 54.00 1jjg n ARG 11 Cb 0.46 -1.35 -0.02 0.00 0.45 0.00 0.00 32.46 32.00 1jjg n ARG 11 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 1jjg s PRO 12 N -0.42 3.82 -0.43 -0.14 0.04 -1.26 -4.93 135.00 131.68 1jjg s PRO 12 Ca 0.33 0.92 0.07 0.00 0.04 0.00 0.00 61.00 62.36 1jjg s PRO 12 Cb 0.23 -3.88 0.24 0.00 0.04 0.00 0.00 34.50 31.13 1jjg s PRO 12 CO -0.15 -1.24 0.64 2.89 0.04 0.00 0.00 177.00 179.18 1jjg n ARG 13 N 7.54 0.70 -2.31 4.56 1.85 -1.26 -5.13 116.66 122.60 1jjg n ARG 13 Ca 0.14 -2.67 -0.28 0.00 -1.00 0.00 0.00 57.85 54.03 1jjg n ARG 13 Cb 0.48 -1.33 0.02 0.00 -1.05 0.00 0.00 32.46 30.57 1jjg n ARG 13 CO 0.00 0.00 0.00 0.15 -0.01 0.00 0.00 177.63 177.77 1jjg s LYS 14 N -0.40 3.29 -0.11 2.89 3.01 -1.26 -5.08 119.74 122.09 1jjg s LYS 14 Ca 0.34 0.29 0.03 0.00 -1.01 0.00 0.00 55.97 55.61 1jjg s LYS 14 Cb 0.18 -2.24 0.01 0.00 -1.01 0.00 0.00 37.83 34.77 1jjg s LYS 14 CO -0.16 -0.52 -0.19 1.21 0.51 0.00 0.00 175.35 176.19 1jjg s ASN 15 N -4.21 2.74 -0.14 2.83 3.84 -1.26 -5.10 114.94 113.63 1jjg s ASN 15 Ca 0.52 -0.50 -0.04 0.00 0.21 0.00 0.00 52.86 53.05 1jjg s ASN 15 Cb -0.11 -1.25 0.07 0.00 -0.55 0.00 0.00 41.25 39.41 1jjg s ASN 15 CO 0.48 0.08 0.19 -1.59 -2.79 0.00 0.00 177.10 173.46 1jjg s LYS 16 N 0.72 0.11 -0.43 0.43 -2.85 -1.26 -5.08 119.74 111.38 1jjg s LYS 16 Ca -0.11 0.39 0.07 0.00 -1.00 0.00 0.00 55.97 55.31 1jjg s LYS 16 Cb -0.16 -0.75 0.18 0.00 -2.06 0.00 0.00 37.83 35.04 1jjg s LYS 16 CO 0.02 -0.48 0.68 -0.80 0.10 0.00 0.00 175.35 174.87 1jjg s ASN 17 N 2.31 -1.45 -0.01 0.03 0.01 -1.26 -4.99 114.94 109.57 1jjg s ASN 17 Ca 0.04 -1.00 0.10 0.00 -0.71 0.00 0.00 52.86 51.30 1jjg s ASN 17 Cb -0.14 1.87 -0.14 0.00 0.41 0.00 0.00 41.25 43.25 1jjg s ASN 17 CO -0.09 -0.13 0.27 0.00 -1.51 0.00 0.00 177.10 175.64 1jjg n ILE 18 N 3.99 0.00 -3.01 0.60 0.13 -1.26 -5.07 119.36 114.75 1jjg n ILE 18 Ca 0.13 -0.24 -0.01 0.00 -1.10 0.00 0.00 62.75 61.53 1jjg n ILE 18 Cb 0.57 0.49 -0.01 0.00 -0.84 0.00 0.00 39.64 39.86 1jjg n ILE 18 CO 0.00 0.00 0.00 1.17 2.80 0.00 0.00 176.55 180.52 1jjg n LYS 19 N -1.66 -1.65 -3.89 9.51 4.81 -1.26 -4.94 118.16 119.07 1jjg n LYS 19 Ca -0.01 1.59 -0.30 0.00 -0.87 0.00 0.00 58.31 58.72 1jjg n LYS 19 Cb 0.23 -2.23 -0.15 0.00 0.02 0.00 0.00 35.03 32.90 1jjg n LYS 19 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1jjg s VAL 20 N -0.81 1.85 -0.10 3.15 0.11 -1.26 -5.07 120.40 118.27 1jjg s VAL 20 Ca -0.03 -2.28 -0.04 0.00 -2.93 0.00 0.00 61.98 56.70 1jjg s VAL 20 Cb 0.00 -2.35 0.05 0.00 -1.53 0.00 0.00 36.38 32.55 1jjg s VAL 20 CO 0.24 -0.69 0.20 0.21 -3.33 0.00 0.00 175.10 171.73 1jjg s ASN 21 N 0.83 0.24 -0.47 3.54 2.47 -1.26 -5.07 114.94 115.22 1jjg s ASN 21 Ca 0.12 0.43 0.06 0.00 0.42 0.00 0.00 52.86 53.90 1jjg s ASN 21 Cb -0.20 0.39 0.23 0.00 -1.45 0.00 0.00 41.25 40.22 1jjg s ASN 21 CO -0.10 -0.21 0.76 1.07 -3.72 0.00 0.00 177.10 174.90 1jjg n THR 22 N 4.85 -0.21 -2.49 -5.21 5.66 -1.26 -5.08 114.28 110.54 1jjg n THR 22 Ca -0.14 -2.03 -0.40 0.00 -3.05 0.00 0.00 64.05 58.43 1jjg n THR 22 Cb 0.51 0.55 -0.03 0.00 -1.55 0.00 0.00 70.33 69.81 1jjg n THR 22 CO 0.00 0.00 0.00 -0.47 -3.05 0.00 0.00 175.07 171.55 1jjg s TYR 23 N 0.32 2.30 0.00 1.09 5.04 -1.26 -4.86 117.35 119.97 1jjg s TYR 23 Ca 0.32 -0.24 0.00 0.00 -2.44 0.00 0.00 57.07 54.71 1jjg s TYR 23 Cb 0.17 -4.58 0.00 0.00 0.35 0.00 0.00 41.96 37.90 1jjg s TYR 23 CO -0.19 -2.03 0.00 -2.13 -1.34 0.00 0.00 175.55 169.87 1jjg n ARG 24 N 9.16 0.00 -1.46 4.97 3.00 -1.26 -4.69 116.66 126.38 1jjg n ARG 24 Ca 0.17 0.00 -0.44 0.00 -0.00 0.00 0.00 57.85 57.58 1jjg n ARG 24 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 32.46 32.95 1jjg n ARG 24 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.63 175.26 1jjg n THR 25 N -1.79 1.80 -3.73 5.15 5.66 -1.26 -4.95 114.28 115.15 1jjg n THR 25 Ca 0.00 -0.50 -0.02 0.00 -3.05 0.00 0.00 64.05 60.48 1jjg n THR 25 Cb 0.00 -0.45 -0.01 0.00 -1.55 0.00 0.00 70.33 68.33 1jjg n THR 25 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 1jjg s SER 26 N -0.87 -0.14 0.17 1.09 0.01 -1.26 -5.12 113.70 107.58 1jjg s SER 26 Ca 0.62 -0.36 0.00 0.00 1.31 0.00 0.00 55.95 57.52 1jjg s SER 26 Cb -0.73 0.41 0.00 0.00 0.21 0.00 0.00 66.02 65.91 1jjg s SER 26 CO 0.58 -0.76 0.00 0.00 0.41 0.00 0.00 173.24 173.47 1jjg n ALA 27 N -0.49 -1.08 0.00 1.44 0.00 -1.26 -5.10 120.51 114.01 1jjg n ALA 27 Ca -0.06 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.52 1jjg n ALA 27 Cb 0.61 -0.78 0.00 0.00 0.00 0.00 0.00 19.45 19.28 1jjg n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jjg n MET 28 N -1.64 0.00 0.00 0.00 0.00 -1.26 -5.18 117.12 109.04 1jjg n MET 28 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.70 1jjg n MET 28 Cb 0.11 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.33 1jjg n MET 28 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 175.97 172.50 1jjg n ASP 29 N 0.00 0.00 -0.64 3.17 -0.08 -1.26 -5.05 116.55 112.69 1jjg n ASP 29 Ca 0.00 0.00 -0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1jjg n ASP 29 Cb 0.00 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.45 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.11 0.12 0.00 0.00 177.20 177.21 1jjg n LEU 30 N 0.00 -0.02 -4.79 -2.67 7.94 -1.26 -5.11 117.00 111.09 1jjg n LEU 30 Ca 0.00 -1.19 -0.35 0.00 -1.11 0.00 0.00 56.01 53.36 1jjg n LEU 30 Cb 0.00 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 43.92 1jjg n LEU 30 CO 0.00 0.74 0.74 -0.44 -1.11 0.00 0.00 177.39 177.32 1jjg s SER 31 N -0.64 6.27 0.87 1.96 0.01 -1.26 -4.71 113.70 116.20 1jjg s SER 31 Ca 0.03 2.01 -0.13 0.00 1.31 0.00 0.00 55.95 59.17 1jjg s SER 31 Cb 0.03 -2.57 0.12 0.00 0.21 0.00 0.00 66.02 63.81 1jjg s SER 31 CO -0.01 -0.83 1.19 -2.16 0.41 0.00 0.00 173.24 171.83 1jjg s PRO 32 N -3.12 1.49 0.00 12.44 0.04 -1.26 -4.42 135.00 140.17 1jjg s PRO 32 Ca 0.67 0.09 0.00 0.00 0.04 0.00 0.00 61.00 61.80 1jjg s PRO 32 Cb -0.19 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.45 1jjg s PRO 32 CO 0.23 -1.92 0.00 0.41 0.04 0.00 0.00 177.00 175.76 1jjg n GLY 33 N -3.02 0.70 3.57 0.56 0.00 -1.11 -5.03 105.19 100.86 1jjg n GLY 33 Ca 0.09 -0.68 -0.25 0.00 0.00 0.00 0.00 46.02 45.17 1jjg n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1jjg s SER 34 N -2.66 4.20 0.08 1.61 1.04 -1.26 -4.94 113.70 111.76 1jjg s SER 34 Ca 0.00 -0.70 0.02 0.00 0.48 0.00 0.00 55.95 55.75 1jjg s SER 34 Cb 0.00 -0.67 -0.04 0.00 0.10 0.00 0.00 66.02 65.41 1jjg s SER 34 CO 0.00 0.06 0.14 0.68 0.98 0.00 0.00 173.24 175.10 1jjg s VAL 35 N -2.07 4.93 0.19 5.02 -7.23 -1.26 -1.87 120.40 118.11 1jjg s VAL 35 Ca 0.28 -0.61 -0.19 0.00 -1.81 0.00 0.00 61.98 59.66 1jjg s VAL 35 Cb -0.07 -3.40 0.04 0.00 0.56 0.00 0.00 36.38 33.50 1jjg s VAL 35 CO 0.17 0.12 0.54 -1.00 -0.31 0.00 0.00 175.10 174.61 1jjg s HIS 36 N -1.46 -0.21 -0.12 2.82 3.76 -0.83 -4.98 115.29 114.28 1jjg s HIS 36 Ca 0.32 -0.12 -0.04 0.00 -0.15 0.00 0.00 55.06 55.07 1jjg s HIS 36 Cb -0.12 0.43 -0.04 0.00 1.11 0.00 0.00 32.58 33.96 1jjg s HIS 36 CO 0.25 -0.91 0.04 -1.83 -0.85 0.00 0.00 174.74 171.44 1jjg s GLU 37 N -3.85 3.34 0.33 1.40 -1.05 -1.26 -1.38 118.70 116.23 1jjg s GLU 37 Ca 0.07 -0.35 -0.06 0.00 -0.15 0.00 0.00 54.97 54.49 1jjg s GLU 37 Cb -0.01 -2.97 0.01 0.00 -0.44 0.00 0.00 34.13 30.71 1jjg s GLU 37 CO -0.05 0.59 0.50 0.20 0.95 0.00 0.00 175.26 177.45 1jjg s GLY 38 N -0.55 1.21 0.17 -3.83 0.00 -0.69 -4.91 107.32 98.72 1jjg s GLY 38 Ca 0.10 -1.34 -0.02 0.00 0.00 0.00 0.00 44.72 43.46 1jjg s GLY 38 CO 0.02 -0.87 0.37 -0.42 0.00 0.00 0.00 173.10 172.20 1jjg s ILE 39 N -3.16 5.20 0.03 0.90 1.01 -0.83 -2.02 121.20 122.34 1jjg s ILE 39 Ca 0.28 -0.21 -0.02 0.00 0.00 0.00 0.00 60.65 60.70 1jjg s ILE 39 Cb -0.01 -3.68 -0.04 0.00 0.01 0.00 0.00 42.46 38.74 1jjg s ILE 39 CO 0.17 -0.07 0.21 -0.69 0.00 0.00 0.00 174.94 174.56 1jjg s VAL 40 N -1.77 5.39 0.13 2.92 1.01 -0.74 -1.96 120.40 125.38 1jjg s VAL 40 Ca 0.39 -0.24 -0.04 0.00 0.00 0.00 0.00 61.98 62.10 1jjg s VAL 40 Cb -0.12 -3.59 -0.03 0.00 0.00 0.00 0.00 36.38 32.65 1jjg s VAL 40 CO 0.27 0.22 0.13 -0.47 0.00 0.00 0.00 175.10 175.25 1jjg s TYR 41 N -1.43 0.65 -0.04 5.22 5.04 0.50 0.38 117.35 127.66 1jjg s TYR 41 Ca 0.32 -1.04 0.04 0.00 -2.44 0.00 0.00 57.07 53.95 1jjg s TYR 41 Cb -0.13 -0.32 -0.00 0.00 0.35 0.00 0.00 41.96 41.86 1jjg s TYR 41 CO 0.23 -0.57 -0.17 0.12 -1.34 0.00 0.00 175.55 173.83 1jjg s PHE 42 N -4.00 1.67 -0.30 4.97 2.19 -1.26 -1.12 117.98 120.14 1jjg s PHE 42 Ca 0.19 -0.49 -0.26 0.00 0.33 0.00 0.00 56.93 56.70 1jjg s PHE 42 Cb 0.06 -1.13 0.19 0.00 -1.31 0.00 0.00 43.02 40.83 1jjg s PHE 42 CO -0.01 -0.17 1.44 0.21 1.83 0.00 0.00 175.22 178.51 1jjg s LYS 43 N 0.09 0.05 0.00 10.12 2.20 -1.11 -4.94 119.74 126.15 1jjg s LYS 43 Ca -0.05 0.04 0.00 0.00 -0.36 0.00 0.00 55.97 55.61 1jjg s LYS 43 Cb -0.12 0.02 0.00 0.00 -1.51 0.00 0.00 37.83 36.23 1jjg s LYS 43 CO 0.02 -0.01 0.00 -3.47 -0.36 0.00 0.00 175.35 171.53 1jjg n ASP 44 N 1.31 -4.47 0.00 1.43 -0.08 -1.26 -2.53 116.55 110.95 1jjg n ASP 44 Ca -0.08 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.20 1jjg n ASP 44 Cb 0.57 -2.06 0.00 0.00 2.34 0.00 0.00 41.12 41.98 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjg n GLY 45 N -0.93 2.69 0.00 0.27 0.00 -1.26 -4.98 105.19 100.98 1jjg n GLY 45 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -4.18 -0.61 -5.35 -1.05 -4.90 119.36 103.27 1jjg n ILE 46 Ca 0.00 0.00 -0.27 0.00 -0.27 0.00 0.00 62.75 62.21 1jjg n ILE 46 Cb 0.00 -1.59 -0.06 0.00 -1.74 0.00 0.00 39.64 36.26 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 0.36 2.21 -0.07 4.28 0.08 -0.82 -2.74 117.98 121.28 1jjg s PHE 47 Ca 0.00 -0.72 -0.04 0.00 0.12 0.00 0.00 56.93 56.29 1jjg s PHE 47 Cb 0.00 -1.89 0.03 0.00 -0.57 0.00 0.00 43.02 40.60 1jjg s PHE 47 CO 0.00 0.01 0.16 0.15 -0.10 0.00 0.00 175.22 175.45 1jjg s LYS 48 N -4.00 0.13 -0.31 0.44 1.02 -0.27 -1.25 119.74 115.49 1jjg s LYS 48 Ca 0.33 0.35 -0.09 0.00 0.02 0.00 0.00 55.97 56.57 1jjg s LYS 48 Cb 0.02 -0.10 -0.00 0.00 -0.52 0.00 0.00 37.83 37.23 1jjg s LYS 48 CO 0.19 -0.13 0.15 0.08 -0.92 0.00 0.00 175.35 174.72 1jjg s VAL 49 N 0.89 4.55 -0.18 3.17 1.01 -0.32 -0.37 120.40 129.14 1jjg s VAL 49 Ca -0.07 -0.47 -0.11 0.00 0.00 0.00 0.00 61.98 61.33 1jjg s VAL 49 Cb -0.08 -3.34 -0.05 0.00 0.00 0.00 0.00 36.38 32.91 1jjg s VAL 49 CO -0.05 0.04 0.19 -0.60 0.00 0.00 0.00 175.10 174.69 1jjg s ARG 50 N 1.60 4.18 -0.72 2.72 3.52 -0.83 -1.06 118.95 128.37 1jjg s ARG 50 Ca 0.04 -0.10 -0.17 0.00 -0.13 0.00 0.00 55.73 55.37 1jjg s ARG 50 Cb -0.17 -3.41 0.15 0.00 -1.56 0.00 0.00 34.95 29.96 1jjg s ARG 50 CO 0.06 0.30 0.77 -0.51 -0.81 0.00 0.00 175.30 175.11 1jjg s LEU 51 N 0.33 5.90 0.44 -0.88 2.01 -0.99 -1.96 118.68 123.53 1jjg s LEU 51 Ca 0.11 -2.00 -0.24 0.00 0.01 0.00 0.00 54.13 52.02 1jjg s LEU 51 Cb -0.12 -2.28 -0.08 0.00 0.01 0.00 0.00 46.19 43.73 1jjg s LEU 51 CO 0.00 -0.89 1.18 -0.76 1.01 0.00 0.00 176.35 176.89 1jjg s LEU 52 N 1.71 4.07 0.00 1.79 2.01 -1.26 -3.34 118.68 123.66 1jjg s LEU 52 Ca 0.16 2.35 0.00 0.00 0.01 0.00 0.00 54.13 56.65 1jjg s LEU 52 Cb -0.17 -4.16 0.00 0.00 0.01 0.00 0.00 46.19 41.87 1jjg s LEU 52 CO -0.02 -0.86 0.00 0.61 1.01 0.00 0.00 176.35 177.09 1jjg n GLY 53 N 0.52 3.09 0.09 -3.19 0.00 -1.26 -4.81 105.19 99.63 1jjg n GLY 53 Ca 0.06 -0.98 -0.03 0.00 0.00 0.00 0.00 46.02 45.07 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 0.00 -5.18 1.61 0.05 -1.96 -3.50 116.97 107.99 1jjg h TYR 54 Ca 0.00 0.00 0.01 0.00 0.05 0.00 0.00 58.73 58.79 1jjg h TYR 54 Cb 0.00 0.00 -0.08 0.00 1.01 0.00 0.00 36.73 37.66 1jjg h TYR 54 CO 0.00 0.76 -1.28 0.39 -1.05 0.00 0.00 178.16 176.98 1jjg n GLU 55 N -3.19 -3.88 0.00 4.88 1.02 -1.26 -4.66 120.64 113.56 1jjg n GLU 55 Ca -0.03 3.01 0.00 0.00 -0.02 0.00 0.00 57.16 60.12 1jjg n GLU 55 Cb 0.87 -4.78 0.00 0.00 -0.02 0.00 0.00 31.44 27.51 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 1.41 1.28 3.16 0.62 0.00 -1.26 -5.07 105.19 105.32 1jjg n GLY 56 Ca -0.24 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.39 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 -2.00 3.50 -0.14 1.61 5.04 -1.26 -3.21 115.29 118.83 1jjg s HIS 57 Ca 0.00 -2.27 -0.03 0.00 -1.54 0.00 0.00 55.06 51.22 1jjg s HIS 57 Cb 0.00 -3.36 -0.03 0.00 0.04 0.00 0.00 32.58 29.23 1jjg s HIS 57 CO 0.00 -0.95 -0.04 -2.00 -2.34 0.00 0.00 174.74 169.41 1jjg s GLU 58 N 0.84 3.53 0.26 2.88 2.56 -0.09 -2.35 118.70 126.34 1jjg s GLU 58 Ca 0.10 -0.52 0.08 0.00 0.00 0.00 0.00 54.97 54.64 1jjg s GLU 58 Cb -0.23 -2.87 -0.05 0.00 2.00 0.00 0.00 34.13 32.98 1jjg s GLU 58 CO -0.03 0.32 -0.10 0.00 -0.56 0.00 0.00 175.26 174.88 1jjg s ILE 60 N -2.90 2.73 -0.30 0.00 -4.36 -0.57 -1.17 121.20 114.62 1jjg s ILE 60 Ca 0.28 -0.78 -0.12 0.00 -0.26 0.00 0.00 60.65 59.77 1jjg s ILE 60 Cb 0.01 -2.12 -0.03 0.00 1.25 0.00 0.00 42.46 41.57 1jjg s ILE 60 CO 0.11 0.54 0.24 -0.22 0.24 0.00 0.00 174.94 175.85 1jjg s LEU 61 N 0.32 4.22 0.00 0.37 0.20 -0.38 -0.64 118.68 122.77 1jjg s LEU 61 Ca -0.13 -0.14 0.00 0.00 0.69 0.00 0.00 54.13 54.55 1jjg s LEU 61 Cb -0.16 -2.17 0.00 0.00 -0.43 0.00 0.00 46.19 43.42 1jjg s LEU 61 CO 0.07 -0.15 0.58 0.18 -0.29 0.00 0.00 176.35 176.74 1jjg n LEU 62 N 5.13 0.66 -3.72 -0.68 4.32 -0.95 -1.94 117.00 119.81 1jjg n LEU 62 Ca -0.13 -0.66 -0.26 0.00 -0.02 0.00 0.00 56.01 54.94 1jjg n LEU 62 Cb 0.51 0.00 0.06 0.00 -1.62 0.00 0.00 43.42 42.37 1jjg n LEU 62 CO 0.35 0.16 0.20 -0.67 -1.22 0.00 0.00 177.39 176.21 1jjg n ASP 63 N -0.14 -5.81 -2.44 -1.43 -0.08 -1.22 -0.22 116.55 105.20 1jjg n ASP 63 Ca 0.00 -0.63 -0.20 0.00 -1.51 0.00 0.00 54.79 52.44 1jjg n ASP 63 Cb 0.36 -4.59 0.00 0.00 2.34 0.00 0.00 41.12 39.23 1jjg n ASP 63 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1jjg n TYR 64 N -4.89 -1.19 0.00 -0.67 9.36 -1.25 -4.73 117.16 113.79 1jjg n TYR 64 Ca 0.02 0.13 0.00 0.00 3.32 0.00 0.00 57.90 61.37 1jjg n TYR 64 Cb 0.55 -3.99 0.00 0.00 -0.63 0.00 0.00 39.34 35.26 1jjg n TYR 64 CO 0.00 0.00 0.00 1.28 0.22 0.00 0.00 176.86 178.36 1jjg n LEU 65 N -3.13 1.94 -1.86 2.98 4.77 0.69 -4.86 117.00 117.53 1jjg n LEU 65 Ca -0.21 0.05 -0.18 0.00 -0.03 0.00 0.00 56.01 55.65 1jjg n LEU 65 Cb 0.66 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.71 1jjg n LEU 65 CO 0.32 0.00 -0.19 0.59 -1.33 0.00 0.00 177.39 176.78 1jjg n ASN 66 N -0.37 -4.83 -3.17 -1.43 5.03 -1.26 -4.86 115.26 104.37 1jjg n ASN 66 Ca 0.00 0.29 0.05 0.00 0.87 0.00 0.00 54.58 55.79 1jjg n ASN 66 Cb 0.00 -4.22 -0.02 0.00 -1.02 0.00 0.00 39.78 34.52 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.47 -1.83 0.00 0.00 177.26 174.96 1jjg s TYR 67 N -2.64 -0.24 0.38 3.10 6.14 -1.26 -5.14 117.35 117.69 1jjg s TYR 67 Ca 0.00 0.29 0.00 0.00 0.64 0.00 0.00 57.07 58.00 1jjg s TYR 67 Cb 0.00 0.10 0.00 0.00 0.42 0.00 0.00 41.96 42.48 1jjg s TYR 67 CO 0.00 -0.13 0.00 -2.13 0.64 0.00 0.00 175.55 173.93 1jjg n ARG 68 N 5.29 -3.07 -4.02 4.97 3.00 -1.26 -5.02 116.66 116.56 1jjg n ARG 68 Ca -0.08 2.32 -0.26 0.00 -0.00 0.00 0.00 57.85 59.82 1jjg n ARG 68 Cb 0.54 -2.71 -0.03 0.00 0.00 0.00 0.00 32.46 30.27 1jjg n ARG 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.63 176.49 1jjg s GLN 69 N -4.62 2.27 -0.38 -0.14 0.74 -1.26 -4.98 119.66 111.29 1jjg s GLN 69 Ca 0.00 -1.97 0.11 0.00 0.05 0.00 0.00 55.36 53.55 1jjg s GLN 69 Cb 0.00 -2.03 0.41 0.00 1.10 0.00 0.00 33.01 32.49 1jjg s GLN 69 CO 0.00 -0.42 1.29 -0.40 -0.55 0.00 0.00 175.29 175.21 1jjg n ASP 70 N -1.55 -1.23 -4.66 6.67 5.68 -1.26 -5.10 116.55 115.10 1jjg n ASP 70 Ca -0.03 -2.49 -0.43 0.00 -0.50 0.00 0.00 54.79 51.34 1jjg n ASP 70 Cb 0.64 0.70 -0.02 0.00 -1.14 0.00 0.00 41.12 41.30 1jjg n ASP 70 CO 0.00 0.00 0.00 0.42 -1.33 0.00 0.00 177.20 176.29 1jjg s THR 71 N -0.47 4.44 -0.36 2.12 -4.23 -1.26 -4.85 115.64 111.03 1jjg s THR 71 Ca 0.22 1.73 0.12 0.00 -1.18 0.00 0.00 61.69 62.58 1jjg s THR 71 Cb 0.41 -4.14 0.41 0.00 1.34 0.00 0.00 72.50 70.52 1jjg s THR 71 CO -0.07 -0.18 1.41 0.18 -0.54 0.00 0.00 174.62 175.42 1jjg n LEU 72 N 6.56 -1.35 -3.29 4.79 4.32 -1.26 -5.05 117.00 121.71 1jjg n LEU 72 Ca 0.13 -3.34 -0.12 0.00 -0.02 0.00 0.00 56.01 52.67 1jjg n LEU 72 Cb 0.45 0.10 -0.05 0.00 -1.62 0.00 0.00 43.42 42.30 1jjg n LEU 72 CO 0.55 1.75 -0.08 -0.62 -1.22 0.00 0.00 177.39 177.77 1jjg s ASP 73 N -1.40 0.28 0.54 -1.43 2.15 -1.26 -4.99 116.67 110.56 1jjg s ASP 73 Ca 0.16 -1.43 0.27 0.00 0.43 0.00 0.00 52.55 51.99 1jjg s ASP 73 Cb 0.42 0.99 1.43 0.00 -0.30 0.00 0.00 42.92 45.46 1jjg s ASP 73 CO -0.10 -0.22 1.96 -0.09 -0.17 0.00 0.00 175.17 176.55 1jjg h ARG 74 N 6.89 0.00 -0.93 4.34 2.43 -2.03 0.19 114.38 125.26 1jjg h ARG 74 Ca 0.06 0.00 0.03 0.00 -0.81 0.00 0.00 59.98 59.26 1jjg h ARG 74 Cb 1.09 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 30.58 1jjg h ARG 74 CO 0.17 0.00 0.61 1.25 -1.51 0.00 0.00 179.97 180.48 1jjg h LEU 75 N 0.00 1.02 -1.99 3.80 5.85 -2.01 -0.72 115.31 121.26 1jjg h LEU 75 Ca 0.30 -0.01 0.17 0.00 0.84 0.00 0.00 57.88 59.18 1jjg h LEU 75 Cb 1.22 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.99 1jjg h LEU 75 CO -0.00 0.71 0.49 0.11 -0.34 0.00 0.00 178.44 179.40 1jjg h LYS 76 N 1.19 0.00 -0.55 1.25 1.57 -1.37 0.43 116.57 119.09 1jjg h LYS 76 Ca 0.37 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 59.09 1jjg h LYS 76 Cb -0.02 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1jjg h LYS 76 CO -0.11 0.00 0.12 1.49 -0.57 0.00 0.00 179.45 180.38 1jjg h GLU 77 N 0.00 0.89 0.00 3.15 4.57 -1.23 -0.62 114.58 121.35 1jjg h GLU 77 Ca 0.28 -0.22 -0.12 0.00 -1.18 0.00 0.00 59.36 58.12 1jjg h GLU 77 Cb 1.25 -0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 29.71 1jjg h GLU 77 CO -0.00 0.84 -0.57 -0.09 -1.18 0.00 0.00 179.01 178.01 1jjg h ARG 78 N 0.79 0.00 0.00 1.92 9.65 -1.02 -3.19 114.38 122.53 1jjg h ARG 78 Ca 0.17 0.00 -0.10 0.00 -1.10 0.00 0.00 59.98 58.95 1jjg h ARG 78 Cb 0.36 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.93 1jjg h ARG 78 CO 0.00 0.57 -0.53 -0.07 2.80 0.00 0.00 179.97 182.74 1jjg h LEU 79 N 0.00 0.00 -9.05 3.80 4.07 -1.09 -3.47 115.31 109.57 1jjg h LEU 79 Ca -0.01 0.00 -0.55 0.00 0.08 0.00 0.00 57.88 57.41 1jjg h LEU 79 Cb 1.30 0.00 0.24 0.00 1.08 0.00 0.00 40.66 43.28 1jjg h LEU 79 CO 0.07 0.46 -1.81 0.52 -1.08 0.00 0.00 178.44 176.61 1jjg n VAL 80 N -3.18 0.00 0.00 1.22 0.31 -0.26 -2.01 118.33 114.40 1jjg n VAL 80 Ca 0.01 -0.47 0.00 0.00 -0.01 0.00 0.00 64.34 63.87 1jjg n VAL 80 Cb 0.72 -0.04 0.00 0.00 -0.91 0.00 0.00 33.84 33.62 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 3.38 2.00 2.75 2.92 0.00 0.16 -4.90 105.19 111.51 1jjg n GLY 81 Ca -0.01 -0.27 -0.33 0.00 0.00 0.00 0.00 46.02 45.40 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 0.00 -3.71 1.61 5.12 -0.85 -2.27 116.66 116.56 1jjg n ARG 82 Ca 0.00 0.00 -0.36 0.00 -1.93 0.00 0.00 57.85 55.56 1jjg n ARG 82 Cb 0.00 -0.89 -0.07 0.00 -1.16 0.00 0.00 32.46 30.34 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 -1.79 5.38 0.27 1.55 1.01 -1.26 -1.80 120.40 123.77 1jjg s VAL 83 Ca 0.41 0.34 -0.01 0.00 0.00 0.00 0.00 61.98 62.72 1jjg s VAL 83 Cb -0.26 -3.51 -0.02 0.00 0.00 0.00 0.00 36.38 32.59 1jjg s VAL 83 CO 0.69 0.50 0.30 0.27 0.00 0.00 0.00 175.10 176.86 1jjg s ILE 84 N -0.20 0.00 -0.22 2.22 -0.00 -0.86 -4.94 121.20 117.20 1jjg s ILE 84 Ca 0.14 -1.82 -0.07 0.00 -0.00 0.00 0.00 60.65 58.89 1jjg s ILE 84 Cb -0.12 -2.49 -0.04 0.00 -0.00 0.00 0.00 42.46 39.81 1jjg s ILE 84 CO 0.03 0.00 0.07 -0.75 -0.00 0.00 0.00 174.94 174.29 1jjg s LYS 85 N -3.71 3.83 0.40 0.37 2.20 -1.26 -1.71 119.74 119.85 1jjg s LYS 85 Ca 0.35 -0.41 0.03 0.00 -0.36 0.00 0.00 55.97 55.59 1jjg s LYS 85 Cb 0.03 -3.28 -0.04 0.00 -1.51 0.00 0.00 37.83 33.03 1jjg s LYS 85 CO 0.17 0.04 0.09 0.95 -0.36 0.00 0.00 175.35 176.25 1jjg s THR 86 N 1.00 0.88 0.14 3.43 -4.23 -0.48 -4.82 115.64 111.57 1jjg s THR 86 Ca 0.04 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.55 1jjg s THR 86 Cb -0.14 -2.47 -0.04 0.00 1.34 0.00 0.00 72.50 71.19 1jjg s THR 86 CO 0.03 0.00 0.31 -0.13 -0.54 0.00 0.00 174.62 174.29 1jjg s ARG 87 N -3.79 3.48 -0.16 3.99 1.81 -0.88 -1.96 118.95 121.44 1jjg s ARG 87 Ca 0.26 -0.42 -0.12 0.00 -1.72 0.00 0.00 55.73 53.73 1jjg s ARG 87 Cb 0.04 -2.94 -0.05 0.00 -0.45 0.00 0.00 34.95 31.56 1jjg s ARG 87 CO 0.13 0.50 0.23 0.08 -0.68 0.00 0.00 175.30 175.57 1jjg s VAL 88 N -1.70 5.34 -0.13 3.52 1.01 -0.78 -2.28 120.40 125.38 1jjg s VAL 88 Ca 0.37 0.42 0.04 0.00 0.00 0.00 0.00 61.98 62.80 1jjg s VAL 88 Cb -0.12 -3.56 -0.24 0.00 0.00 0.00 0.00 36.38 32.46 1jjg s VAL 88 CO 0.28 0.43 0.34 0.52 0.00 0.00 0.00 175.10 176.67 1jjg n VAL 89 N 3.34 1.64 0.00 2.92 0.31 -0.64 -2.75 118.33 123.15 1jjg n VAL 89 Ca -0.14 -0.71 0.00 0.00 -0.01 0.00 0.00 64.34 63.48 1jjg n VAL 89 Cb 0.52 -1.32 0.00 0.00 -0.91 0.00 0.00 33.84 32.13 1jjg n VAL 89 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 1jjg n ARG 90 N -3.23 0.00 -3.37 5.55 0.63 -1.22 -4.81 116.66 110.21 1jjg n ARG 90 Ca -0.29 0.00 -0.40 0.00 -0.92 0.00 0.00 57.85 56.24 1jjg n ARG 90 Cb 1.05 0.00 -0.09 0.00 0.45 0.00 0.00 32.46 33.87 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 3.53 -0.03 5.13 0.00 -1.26 -2.21 121.76 126.92 1jjg s ALA 91 Ca 0.00 -0.98 0.11 0.00 0.00 0.00 0.00 51.96 51.09 1jjg s ALA 91 Cb 0.00 -2.79 -0.16 0.00 0.00 0.00 0.00 23.12 20.16 1jjg s ALA 91 CO 0.00 -0.88 0.21 -3.47 0.00 0.00 0.00 175.76 171.61 1jjg n ASP 92 N 5.41 2.50 0.00 0.00 2.03 -1.25 -5.05 116.55 120.20 1jjg n ASP 92 Ca -0.08 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.23 1jjg n ASP 92 Cb 0.50 1.38 0.00 0.00 -0.72 0.00 0.00 41.12 42.28 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjg n GLY 93 N 1.96 3.05 3.90 0.27 0.00 -1.26 -4.93 105.19 108.18 1jjg n GLY 93 Ca -0.04 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.09 1jjg n GLY 93 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1jjg n LEU 94 N 0.00 0.00 -4.19 0.99 7.94 -1.20 -4.84 117.00 115.70 1jjg n LEU 94 Ca 0.00 0.00 -0.34 0.00 -1.11 0.00 0.00 56.01 54.56 1jjg n LEU 94 Cb 0.00 0.00 -0.15 0.00 0.53 0.00 0.00 43.42 43.80 1jjg n LEU 94 CO 0.00 0.00 -0.47 -0.31 -1.11 0.00 0.00 177.39 175.50 1jjg s TYR 95 N 0.00 2.87 0.16 1.96 1.51 -1.24 -0.92 117.35 121.69 1jjg s TYR 95 Ca 0.00 -1.39 0.06 0.00 -1.01 0.00 0.00 57.07 54.72 1jjg s TYR 95 Cb 0.00 -2.00 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 1jjg s TYR 95 CO 0.00 -0.71 -0.12 0.08 -1.11 0.00 0.00 175.55 173.69 1jjg s VAL 96 N 1.36 1.35 -0.04 0.71 1.01 -0.58 -3.79 120.40 120.42 1jjg s VAL 96 Ca 0.05 -2.04 -0.06 0.00 0.00 0.00 0.00 61.98 59.92 1jjg s VAL 96 Cb -0.14 -1.85 -0.04 0.00 0.00 0.00 0.00 36.38 34.35 1jjg s VAL 96 CO -0.09 -0.65 0.22 -1.81 0.00 0.00 0.00 175.10 172.76 1jjg s ASP 97 N -3.09 6.45 0.00 3.32 1.11 -0.94 -1.51 116.67 122.02 1jjg s ASP 97 Ca 0.17 0.50 0.02 0.00 0.18 0.00 0.00 52.55 53.42 1jjg s ASP 97 Cb 0.00 -2.07 -0.01 0.00 1.07 0.00 0.00 42.92 41.91 1jjg s ASP 97 CO 0.03 0.31 -0.06 -0.76 1.18 0.00 0.00 175.17 175.86 1jjg s LEU 98 N -1.54 2.06 -0.17 1.23 2.01 0.18 -1.63 118.68 120.82 1jjg s LEU 98 Ca 0.23 -0.19 -0.02 0.00 0.01 0.00 0.00 54.13 54.17 1jjg s LEU 98 Cb -0.13 -0.28 0.05 0.00 0.01 0.00 0.00 46.19 45.84 1jjg s LEU 98 CO 0.13 0.03 0.02 0.00 1.01 0.00 0.00 176.35 177.53 1jjg s ARG 99 N -0.40 0.78 0.16 1.70 1.70 -0.97 -2.24 118.95 119.68 1jjg s ARG 99 Ca 0.00 -0.37 -0.25 0.00 -0.47 0.00 0.00 55.73 54.64 1jjg s ARG 99 Cb -0.04 -1.93 -0.08 0.00 -0.57 0.00 0.00 34.95 32.33 1jjg s ARG 99 CO -0.00 -0.56 0.77 0.50 -1.08 0.00 0.00 175.30 174.93 1jjg s ARG 100 N 1.83 4.56 0.25 3.89 3.00 -1.26 -2.08 118.95 129.15 1jjg s ARG 100 Ca 0.00 1.15 0.06 0.00 -1.00 0.00 0.00 55.73 55.94 1jjg s ARG 100 Cb -0.16 -3.26 -0.03 0.00 0.00 0.00 0.00 34.95 31.50 1jjg s ARG 100 CO -0.07 0.57 0.31 -0.06 0.00 0.00 0.00 175.30 176.04 1jjg s PHE 101 N -1.14 3.29 0.00 5.12 0.40 -1.26 -4.65 117.98 119.73 1jjg s PHE 101 Ca 0.36 -0.08 0.00 0.00 -0.60 0.00 0.00 56.93 56.61 1jjg s PHE 101 Cb -0.23 -1.55 0.00 0.00 0.51 0.00 0.00 43.02 41.75 1jjg s PHE 101 CO 0.26 0.43 0.00 1.19 0.70 0.00 0.00 175.22 177.80