#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 1.17 -0.28 2.03 5.66 -1.26 -4.91 114.28 116.69 1jjg n THR 2 Ca 0.00 -3.17 0.04 0.00 -3.05 0.00 0.00 64.05 57.86 1jjg n THR 2 Cb 0.00 0.63 0.17 0.00 -1.55 0.00 0.00 70.33 69.58 1jjg n THR 2 CO 0.00 0.00 0.00 0.58 -3.05 0.00 0.00 175.07 172.60 1jjg h VAL 3 N 3.47 0.83 -3.09 1.08 2.07 -2.13 -3.42 116.25 115.06 1jjg h VAL 3 Ca -0.07 -0.23 -0.56 0.00 0.82 0.00 0.00 66.70 66.66 1jjg h VAL 3 Cb 1.19 0.10 -0.17 0.00 -1.52 0.00 0.00 31.29 30.88 1jjg h VAL 3 CO 0.47 0.12 -0.78 -0.51 0.02 0.00 0.00 177.57 176.89 1jjg s ILE 4 N -6.02 2.02 0.52 4.57 1.10 -1.26 -5.15 121.20 116.98 1jjg s ILE 4 Ca -0.12 -2.04 0.02 0.00 -0.51 0.00 0.00 60.65 58.00 1jjg s ILE 4 Cb 0.20 -1.99 0.02 0.00 0.15 0.00 0.00 42.46 40.84 1jjg s ILE 4 CO 0.77 -0.31 0.73 -0.54 -2.11 0.00 0.00 174.94 173.49 1jjg s LYS 5 N -2.94 2.66 -0.27 3.50 3.01 -1.26 -5.04 119.74 119.41 1jjg s LYS 5 Ca 0.19 -0.78 -0.29 0.00 -1.01 0.00 0.00 55.97 54.08 1jjg s LYS 5 Cb -0.06 -2.53 0.01 0.00 -1.01 0.00 0.00 37.83 34.24 1jjg s LYS 5 CO 0.08 -0.59 1.15 -1.25 0.51 0.00 0.00 175.35 175.25 1jjg s PRO 6 N -4.68 4.11 0.99 -1.68 0.04 -1.26 -5.03 135.00 127.48 1jjg s PRO 6 Ca 0.55 1.28 -0.15 0.00 0.04 0.00 0.00 61.00 62.73 1jjg s PRO 6 Cb -0.10 -3.75 0.19 0.00 0.04 0.00 0.00 34.50 30.87 1jjg s PRO 6 CO 0.38 -0.85 1.18 -1.12 0.04 0.00 0.00 177.00 176.62 1jjg s SER 7 N 1.86 2.83 -0.10 6.66 0.01 -1.26 -5.07 113.70 118.62 1jjg s SER 7 Ca 0.49 0.70 -0.04 0.00 1.31 0.00 0.00 55.95 58.41 1jjg s SER 7 Cb -0.15 -1.06 0.05 0.00 0.21 0.00 0.00 66.02 65.07 1jjg s SER 7 CO 0.15 -2.95 0.20 -0.44 0.41 0.00 0.00 173.24 170.61 1jjg s SER 8 N -4.24 0.49 -0.41 2.44 0.01 -1.26 -5.09 113.70 105.65 1jjg s SER 8 Ca 0.68 0.43 0.04 0.00 1.31 0.00 0.00 55.95 58.41 1jjg s SER 8 Cb -0.11 0.42 0.17 0.00 0.21 0.00 0.00 66.02 66.71 1jjg s SER 8 CO 0.54 -0.23 0.42 -0.60 0.41 0.00 0.00 173.24 173.78 1jjg s ARG 9 N 2.19 0.80 0.00 12.44 3.52 -1.26 -5.13 118.95 131.51 1jjg s ARG 9 Ca 0.01 -1.34 0.00 0.00 -0.13 0.00 0.00 55.73 54.27 1jjg s ARG 9 Cb -0.12 -0.85 0.00 0.00 -1.56 0.00 0.00 34.95 32.42 1jjg s ARG 9 CO -0.07 -1.29 0.00 -0.35 -0.81 0.00 0.00 175.30 172.79 1jjg n PRO 10 N 3.52 0.01 -2.30 5.12 -0.04 -1.26 -5.01 135.00 135.04 1jjg n PRO 10 Ca 0.19 0.00 -0.36 0.00 -0.04 0.00 0.00 63.50 63.29 1jjg n PRO 10 Cb 0.48 0.00 -0.01 0.00 -0.04 0.00 0.00 33.50 33.93 1jjg n PRO 10 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1jjg s ARG 11 N -2.51 3.55 -0.82 0.54 0.52 -1.26 -4.93 118.95 114.04 1jjg s ARG 11 Ca 0.00 1.63 -0.25 0.00 -0.52 0.00 0.00 55.73 56.58 1jjg s ARG 11 Cb 0.00 -2.15 0.02 0.00 0.52 0.00 0.00 34.95 33.35 1jjg s ARG 11 CO 0.00 -0.69 1.49 -1.25 0.02 0.00 0.00 175.30 174.86 1jjg s PRO 12 N -3.09 3.16 -0.65 3.54 0.04 -1.26 -4.96 135.00 131.79 1jjg s PRO 12 Ca 0.69 -0.39 -0.27 0.00 0.04 0.00 0.00 61.00 61.07 1jjg s PRO 12 Cb -0.24 -4.66 0.01 0.00 0.04 0.00 0.00 34.50 29.65 1jjg s PRO 12 CO 0.28 -2.38 1.43 1.03 0.04 0.00 0.00 177.00 177.40 1jjg s ARG 13 N 5.83 3.13 0.00 4.56 0.52 -1.26 -4.89 118.95 126.85 1jjg s ARG 13 Ca 0.47 0.17 0.00 0.00 -0.52 0.00 0.00 55.73 55.84 1jjg s ARG 13 Cb -0.06 -4.20 0.00 0.00 0.52 0.00 0.00 34.95 31.21 1jjg s ARG 13 CO 0.07 -2.18 0.00 1.63 0.02 0.00 0.00 175.30 174.84 1jjg n LYS 14 N 9.07 0.00 -3.15 3.54 5.02 -1.26 -5.01 118.16 126.37 1jjg n LYS 14 Ca 0.10 0.00 0.05 0.00 -2.02 0.00 0.00 58.31 56.43 1jjg n LYS 14 Cb 0.50 -0.41 -0.01 0.00 -0.02 0.00 0.00 35.03 35.09 1jjg n LYS 14 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1jjg s ASN 15 N -1.00 -0.91 0.00 4.39 2.47 -1.26 -5.06 114.94 113.57 1jjg s ASN 15 Ca 0.00 0.31 0.00 0.00 0.42 0.00 0.00 52.86 53.59 1jjg s ASN 15 Cb 0.00 1.66 0.00 0.00 -1.45 0.00 0.00 41.25 41.46 1jjg s ASN 15 CO 0.00 -0.17 0.00 0.29 -3.72 0.00 0.00 177.10 173.50 1jjg n LYS 16 N 5.35 0.00 -3.72 0.43 5.02 -1.26 -5.06 118.16 118.92 1jjg n LYS 16 Ca 0.02 0.00 -0.28 0.00 -2.02 0.00 0.00 58.31 56.03 1jjg n LYS 16 Cb 0.54 0.00 0.02 0.00 -0.02 0.00 0.00 35.03 35.57 1jjg n LYS 16 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 1jjg n ASN 17 N -1.54 -5.26 -0.01 4.39 3.02 -1.26 -4.87 115.26 109.73 1jjg n ASN 17 Ca 0.00 -0.93 0.10 0.00 -0.03 0.00 0.00 54.58 53.73 1jjg n ASN 17 Cb 0.00 -2.66 -0.15 0.00 -0.61 0.00 0.00 39.78 36.36 1jjg n ASN 17 CO 0.00 0.00 0.00 2.30 -2.62 0.00 0.00 177.26 176.94 1jjg n ILE 18 N -3.45 0.00 -0.05 2.41 -5.35 -1.26 -4.45 119.36 107.22 1jjg n ILE 18 Ca -0.17 -0.38 0.00 0.00 -0.27 0.00 0.00 62.75 61.93 1jjg n ILE 18 Cb 0.61 0.24 0.00 0.00 -1.74 0.00 0.00 39.64 38.75 1jjg n ILE 18 CO 0.00 0.00 0.00 2.29 -1.76 0.00 0.00 176.55 177.08 1jjg n LYS 19 N -2.06 4.09 -2.24 6.28 2.85 -1.26 -4.81 118.16 121.01 1jjg n LYS 19 Ca -0.02 -0.09 -0.41 0.00 -1.05 0.00 0.00 58.31 56.74 1jjg n LYS 19 Cb 0.49 -0.50 0.00 0.00 -0.65 0.00 0.00 35.03 34.37 1jjg n LYS 19 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 1jjg n VAL 20 N -0.61 5.09 -3.81 0.58 0.31 -1.26 -4.84 118.33 113.79 1jjg n VAL 20 Ca 0.00 -4.65 -0.30 0.00 -0.01 0.00 0.00 64.34 59.39 1jjg n VAL 20 Cb 0.01 -2.10 -0.14 0.00 -0.91 0.00 0.00 33.84 30.70 1jjg n VAL 20 CO 0.00 0.00 0.00 0.21 -1.32 0.00 0.00 176.83 175.72 1jjg s ASN 21 N 0.15 4.01 -0.42 4.52 3.84 -1.26 -4.96 114.94 120.82 1jjg s ASN 21 Ca 0.47 -2.51 0.06 0.00 0.21 0.00 0.00 52.86 51.08 1jjg s ASN 21 Cb 0.15 -1.23 0.43 0.00 -0.55 0.00 0.00 41.25 40.04 1jjg s ASN 21 CO -0.05 -0.29 1.11 1.07 -2.79 0.00 0.00 177.10 176.14 1jjg n THR 22 N 3.72 2.28 -2.88 -5.21 5.66 -1.26 -5.05 114.28 111.54 1jjg n THR 22 Ca 0.05 -4.74 -0.41 0.00 -3.05 0.00 0.00 64.05 55.91 1jjg n THR 22 Cb 0.36 -1.11 -0.04 0.00 -1.55 0.00 0.00 70.33 67.99 1jjg n THR 22 CO 0.00 0.00 0.00 -0.31 -3.05 0.00 0.00 175.07 171.71 1jjg s TYR 23 N -3.52 3.67 -0.12 1.09 1.51 -1.26 -4.93 117.35 113.79 1jjg s TYR 23 Ca 0.47 1.52 0.06 0.00 -1.01 0.00 0.00 57.07 58.11 1jjg s TYR 23 Cb 0.40 -2.94 -0.12 0.00 -0.11 0.00 0.00 41.96 39.20 1jjg s TYR 23 CO -0.15 0.11 -0.03 -2.13 -1.11 0.00 0.00 175.55 172.24 1jjg n ARG 24 N 3.47 1.50 -4.12 -0.62 0.63 -1.26 -4.94 116.66 111.32 1jjg n ARG 24 Ca 0.01 0.03 -0.34 0.00 -0.92 0.00 0.00 57.85 56.63 1jjg n ARG 24 Cb 0.51 -1.27 -0.14 0.00 0.45 0.00 0.00 32.46 32.00 1jjg n ARG 24 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 1jjg s THR 25 N -2.26 3.07 -0.58 5.15 2.01 -1.26 -5.03 115.64 116.74 1jjg s THR 25 Ca -0.10 -0.61 0.06 0.00 0.31 0.00 0.00 61.69 61.35 1jjg s THR 25 Cb 0.04 -2.36 0.26 0.00 0.01 0.00 0.00 72.50 70.44 1jjg s THR 25 CO 0.39 0.46 0.71 -0.24 -0.69 0.00 0.00 174.62 175.26 1jjg n SER 26 N 4.51 2.98 -3.28 3.53 2.88 -1.26 -4.94 113.62 118.04 1jjg n SER 26 Ca -0.19 -3.29 -0.26 0.00 -1.33 0.00 0.00 58.87 53.81 1jjg n SER 26 Cb 0.51 -0.66 -0.07 0.00 -0.75 0.00 0.00 64.21 63.25 1jjg n SER 26 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jjg n ALA 27 N 0.89 3.68 -3.41 -1.46 0.00 -1.26 -4.97 120.51 113.98 1jjg n ALA 27 Ca 0.28 -4.38 -0.35 0.00 0.00 0.00 0.00 53.44 48.99 1jjg n ALA 27 Cb 0.44 -0.86 -0.05 0.00 0.00 0.00 0.00 19.45 18.98 1jjg n ALA 27 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1jjg n MET 28 N 0.76 3.09 -1.09 0.00 2.81 -1.26 -5.04 117.12 116.40 1jjg n MET 28 Ca 0.28 -4.56 0.15 0.00 -1.81 0.00 0.00 57.70 51.76 1jjg n MET 28 Cb 0.45 -2.39 -0.04 0.00 -0.71 0.00 0.00 33.22 30.53 1jjg n MET 28 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1jjg n ASP 29 N 1.61 -7.07 -4.72 7.83 8.00 -1.26 -4.68 116.55 116.25 1jjg n ASP 29 Ca 0.25 1.17 -0.38 0.00 0.71 0.00 0.00 54.79 56.54 1jjg n ASP 29 Cb 0.37 -3.29 -0.06 0.00 -0.02 0.00 0.00 41.12 38.13 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1jjg s LEU 30 N 0.00 4.29 0.20 0.64 2.96 -1.26 -5.07 118.68 120.45 1jjg s LEU 30 Ca 0.00 0.92 0.07 0.00 -0.22 0.00 0.00 54.13 54.90 1jjg s LEU 30 Cb 0.00 -2.79 -0.05 0.00 0.50 0.00 0.00 46.19 43.85 1jjg s LEU 30 CO 0.00 -0.02 -0.13 -0.94 -1.32 0.00 0.00 176.35 173.94 1jjg s SER 31 N 0.61 2.45 0.12 3.68 1.04 -1.26 -4.97 113.70 115.37 1jjg s SER 31 Ca 0.29 -1.03 -0.30 0.00 0.48 0.00 0.00 55.95 55.39 1jjg s SER 31 Cb -0.16 -0.12 -0.06 0.00 0.10 0.00 0.00 66.02 65.79 1jjg s SER 31 CO 0.12 -0.21 1.01 -2.16 0.98 0.00 0.00 173.24 172.99 1jjg s PRO 32 N -3.67 4.64 0.00 4.02 0.04 -1.26 -4.52 135.00 134.25 1jjg s PRO 32 Ca 0.22 1.54 0.00 0.00 0.04 0.00 0.00 61.00 62.80 1jjg s PRO 32 Cb 0.00 -3.36 0.00 0.00 0.04 0.00 0.00 34.50 31.18 1jjg s PRO 32 CO 0.06 0.13 0.00 0.41 0.04 0.00 0.00 177.00 177.64 1jjg n GLY 33 N 2.31 0.72 3.55 0.56 0.00 -1.24 -5.10 105.19 105.99 1jjg n GLY 33 Ca 0.03 -0.69 -0.07 0.00 0.00 0.00 0.00 46.02 45.29 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 -1.80 -0.27 0.08 1.61 1.04 -1.26 -5.02 113.70 108.07 1jjg s SER 34 Ca 0.00 0.05 0.04 0.00 0.48 0.00 0.00 55.95 56.51 1jjg s SER 34 Cb 0.00 0.28 -0.04 0.00 0.10 0.00 0.00 66.02 66.36 1jjg s SER 34 CO 0.00 -0.43 0.03 0.68 0.98 0.00 0.00 173.24 174.50 1jjg s VAL 35 N -2.58 4.25 0.20 5.02 -7.23 -1.26 -1.84 120.40 116.95 1jjg s VAL 35 Ca 0.06 -0.85 -0.14 0.00 -1.81 0.00 0.00 61.98 59.24 1jjg s VAL 35 Cb -0.01 -3.02 0.01 0.00 0.56 0.00 0.00 36.38 33.92 1jjg s VAL 35 CO -0.06 0.15 0.44 -1.00 -0.31 0.00 0.00 175.10 174.32 1jjg s HIS 36 N -1.32 0.17 0.09 2.82 3.76 -0.89 -4.98 115.29 114.94 1jjg s HIS 36 Ca 0.26 -0.53 0.00 0.00 -0.15 0.00 0.00 55.06 54.65 1jjg s HIS 36 Cb -0.12 0.20 -0.04 0.00 1.11 0.00 0.00 32.58 33.73 1jjg s HIS 36 CO 0.19 -0.88 0.24 -1.83 -0.85 0.00 0.00 174.74 171.61 1jjg s GLU 37 N -3.94 3.45 0.14 1.40 -1.05 -1.26 -1.87 118.70 115.57 1jjg s GLU 37 Ca 0.15 -0.46 -0.24 0.00 -0.15 0.00 0.00 54.97 54.28 1jjg s GLU 37 Cb 0.00 -3.01 0.08 0.00 -0.44 0.00 0.00 34.13 30.77 1jjg s GLU 37 CO 0.01 0.58 1.07 0.20 0.95 0.00 0.00 175.26 178.07 1jjg s GLY 38 N -2.69 -0.01 0.11 -3.83 0.00 -0.84 -4.92 107.32 95.14 1jjg s GLY 38 Ca 0.35 -0.14 -0.03 0.00 0.00 0.00 0.00 44.72 44.91 1jjg s GLY 38 CO 0.28 2.12 0.32 -0.42 0.00 0.00 0.00 173.10 175.40 1jjg s ILE 39 N -2.38 5.24 0.39 0.90 1.01 -0.84 -1.56 121.20 123.97 1jjg s ILE 39 Ca 0.20 -0.11 0.05 0.00 0.00 0.00 0.00 60.65 60.80 1jjg s ILE 39 Cb -0.02 -3.62 -0.00 0.00 0.01 0.00 0.00 42.46 38.83 1jjg s ILE 39 CO 0.03 0.08 0.55 -0.69 0.00 0.00 0.00 174.94 174.91 1jjg s VAL 40 N -1.60 3.74 -0.15 2.92 1.01 -0.68 -1.76 120.40 123.89 1jjg s VAL 40 Ca 0.39 -0.87 -0.13 0.00 0.00 0.00 0.00 61.98 61.36 1jjg s VAL 40 Cb -0.12 -3.31 0.04 0.00 0.00 0.00 0.00 36.38 32.98 1jjg s VAL 40 CO 0.26 -0.15 0.39 -0.47 0.00 0.00 0.00 175.10 175.13 1jjg s TYR 41 N -2.33 -0.43 -0.45 5.22 5.04 0.64 -3.66 117.35 121.39 1jjg s TYR 41 Ca 0.49 1.04 -0.16 0.00 -2.44 0.00 0.00 57.07 55.99 1jjg s TYR 41 Cb -0.10 0.15 0.05 0.00 0.35 0.00 0.00 41.96 42.40 1jjg s TYR 41 CO 0.33 -0.20 0.39 0.12 -1.34 0.00 0.00 175.55 174.85 1jjg s PHE 42 N 0.21 3.22 0.55 4.97 5.36 -1.26 -1.59 117.98 129.44 1jjg s PHE 42 Ca -0.00 -0.69 0.02 0.00 -0.96 0.00 0.00 56.93 55.30 1jjg s PHE 42 Cb -0.03 -2.95 0.04 0.00 -0.34 0.00 0.00 43.02 39.74 1jjg s PHE 42 CO 0.00 -0.73 0.77 0.15 -1.46 0.00 0.00 175.22 173.96 1jjg s LYS 43 N 1.81 2.47 0.00 10.12 1.02 -0.73 -4.98 119.74 129.45 1jjg s LYS 43 Ca 0.06 -0.92 0.14 0.00 0.02 0.00 0.00 55.97 55.28 1jjg s LYS 43 Cb -0.21 -2.51 0.46 0.00 -0.52 0.00 0.00 37.83 35.04 1jjg s LYS 43 CO 0.09 -0.75 1.35 -0.25 -0.92 0.00 0.00 175.35 174.88 1jjg n ASP 44 N -2.33 1.76 0.00 2.83 8.00 -1.26 -4.17 116.55 121.38 1jjg n ASP 44 Ca 0.09 -1.90 0.00 0.00 0.71 0.00 0.00 54.79 53.69 1jjg n ASP 44 Cb 0.60 -0.19 0.00 0.00 -0.02 0.00 0.00 41.12 41.51 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 1.07 0.00 0.00 0.44 0.00 -1.26 -5.14 105.19 100.30 1jjg n GLY 45 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.25 0.00 -4.10 -0.61 -5.35 -1.26 -5.14 119.36 101.65 1jjg n ILE 46 Ca 0.00 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.24 1jjg n ILE 46 Cb 0.11 0.00 -0.05 0.00 -1.74 0.00 0.00 39.64 37.96 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 -2.74 3.12 0.08 4.28 0.40 -0.68 -1.78 117.98 120.67 1jjg s PHE 47 Ca 0.00 -0.07 0.05 0.00 -0.60 0.00 0.00 56.93 56.31 1jjg s PHE 47 Cb 0.00 -1.45 -0.03 0.00 0.51 0.00 0.00 43.02 42.05 1jjg s PHE 47 CO 0.00 0.52 -0.14 0.21 0.70 0.00 0.00 175.22 176.51 1jjg s LYS 48 N -3.49 0.88 -0.08 0.44 2.20 -0.62 -0.83 119.74 118.24 1jjg s LYS 48 Ca 0.32 -1.03 -0.01 0.00 -0.36 0.00 0.00 55.97 54.88 1jjg s LYS 48 Cb -0.09 -0.86 0.03 0.00 -1.51 0.00 0.00 37.83 35.40 1jjg s LYS 48 CO 0.24 0.18 -0.02 0.08 -0.36 0.00 0.00 175.35 175.48 1jjg s VAL 49 N -1.50 0.52 -0.22 4.02 1.01 -0.78 -0.26 120.40 123.19 1jjg s VAL 49 Ca 0.01 0.02 -0.10 0.00 0.00 0.00 0.00 61.98 61.91 1jjg s VAL 49 Cb -0.09 -0.64 -0.05 0.00 0.00 0.00 0.00 36.38 35.60 1jjg s VAL 49 CO 0.02 0.28 0.16 -0.60 0.00 0.00 0.00 175.10 174.96 1jjg s ARG 50 N 1.84 4.13 -1.20 2.72 3.52 -0.72 -1.89 118.95 127.35 1jjg s ARG 50 Ca 0.04 -0.23 -0.10 0.00 -0.13 0.00 0.00 55.73 55.30 1jjg s ARG 50 Cb -0.12 -3.49 0.21 0.00 -1.56 0.00 0.00 34.95 29.99 1jjg s ARG 50 CO -0.05 0.16 1.53 -0.11 -0.81 0.00 0.00 175.30 176.02 1jjg n LEU 51 N 3.96 5.90 -4.68 -0.88 -0.00 -0.98 -1.98 117.00 118.34 1jjg n LEU 51 Ca -0.15 -4.72 -0.44 0.00 -0.00 0.00 0.00 56.01 50.69 1jjg n LEU 51 Cb 0.52 -1.50 -0.04 0.00 -0.00 0.00 0.00 43.42 42.40 1jjg n LEU 51 CO 0.36 1.18 1.46 -0.11 -0.00 0.00 0.00 177.39 180.27 1jjg n LEU 52 N 3.96 3.82 0.00 -1.96 7.94 -1.26 -2.83 117.00 126.67 1jjg n LEU 52 Ca 0.34 0.99 0.00 0.00 -1.11 0.00 0.00 56.01 56.23 1jjg n LEU 52 Cb 0.39 -1.50 0.00 0.00 0.53 0.00 0.00 43.42 42.84 1jjg n LEU 52 CO 0.67 0.08 0.00 0.61 -1.11 0.00 0.00 177.39 177.64 1jjg n GLY 53 N 4.19 4.11 0.17 -3.96 0.00 -1.26 -4.90 105.19 103.55 1jjg n GLY 53 Ca 0.19 -0.91 0.12 0.00 0.00 0.00 0.00 46.02 45.42 1jjg n GLY 53 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1jjg h TYR 54 N 0.00 0.00 -4.85 1.61 3.20 -1.94 -3.49 116.97 111.50 1jjg h TYR 54 Ca 0.00 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1jjg h TYR 54 Cb 0.00 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.27 1jjg h TYR 54 CO 0.00 0.00 -0.80 -1.91 -1.64 0.00 0.00 178.16 173.81 1jjg n GLU 55 N -2.87 -2.90 0.00 1.82 4.07 -1.26 -4.71 120.64 114.79 1jjg n GLU 55 Ca 0.03 2.41 0.00 0.00 -0.06 0.00 0.00 57.16 59.54 1jjg n GLU 55 Cb 0.53 -4.83 0.00 0.00 -0.06 0.00 0.00 31.44 27.08 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1jjg n GLY 56 N 0.48 1.74 3.17 8.31 0.00 -1.26 -5.07 105.19 112.55 1jjg n GLY 56 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.32 1.61 2.46 -1.26 -4.49 115.29 114.79 1jjg s HIS 57 Ca 0.00 -2.41 -0.10 0.00 0.47 0.00 0.00 55.06 53.02 1jjg s HIS 57 Cb 0.00 -3.38 -0.00 0.00 -0.13 0.00 0.00 32.58 29.06 1jjg s HIS 57 CO 0.00 -0.90 0.16 -2.00 -2.47 0.00 0.00 174.74 169.53 1jjg s GLU 58 N 0.27 3.30 0.32 2.88 2.12 -0.24 -2.32 118.70 125.02 1jjg s GLU 58 Ca 0.15 -0.75 0.10 0.00 0.36 0.00 0.00 54.97 54.83 1jjg s GLU 58 Cb -0.19 -3.59 -0.05 0.00 0.26 0.00 0.00 34.13 30.55 1jjg s GLU 58 CO -0.04 -0.44 -0.02 0.00 -0.54 0.00 0.00 175.26 174.21 1jjg s ILE 60 N -2.48 1.04 -0.26 0.00 -4.36 -0.49 -1.87 121.20 112.78 1jjg s ILE 60 Ca 0.33 -0.37 -0.12 0.00 -0.26 0.00 0.00 60.65 60.23 1jjg s ILE 60 Cb -0.02 -1.00 -0.05 0.00 1.25 0.00 0.00 42.46 42.64 1jjg s ILE 60 CO 0.19 0.35 0.26 -0.22 0.24 0.00 0.00 174.94 175.75 1jjg s LEU 61 N 1.14 4.06 0.00 0.37 2.96 -0.01 -0.22 118.68 126.98 1jjg s LEU 61 Ca -0.06 0.16 0.00 0.00 -0.22 0.00 0.00 54.13 54.01 1jjg s LEU 61 Cb -0.14 -2.24 0.00 0.00 0.50 0.00 0.00 46.19 44.30 1jjg s LEU 61 CO -0.02 -0.06 0.00 0.00 -1.32 0.00 0.00 176.35 174.95 1jjg n LEU 62 N 4.90 0.00 -0.07 -0.68 -0.00 -0.95 -1.68 117.00 118.52 1jjg n LEU 62 Ca -0.12 0.00 0.21 0.00 -0.00 0.00 0.00 56.01 56.10 1jjg n LEU 62 Cb 0.52 0.00 0.66 0.00 -0.00 0.00 0.00 43.42 44.60 1jjg n LEU 62 CO 0.35 0.00 1.20 0.44 -0.00 0.00 0.00 177.39 179.39 1jjg h ASP 63 N 0.00 0.08 -0.89 1.45 5.19 -1.85 -1.63 116.42 118.76 1jjg h ASP 63 Ca 0.00 0.00 0.17 0.00 -0.62 0.00 0.00 57.03 56.58 1jjg h ASP 63 Cb 0.00 -0.01 -0.16 0.00 0.18 0.00 0.00 39.33 39.34 1jjg h ASP 63 CO 0.00 0.04 -0.26 0.22 -3.12 0.00 0.00 179.24 176.11 1jjg h TYR 64 N 0.08 -0.62 0.00 4.55 3.20 -1.76 -2.00 116.97 120.41 1jjg h TYR 64 Ca 0.31 0.08 0.00 0.00 3.14 0.00 0.00 58.73 62.27 1jjg h TYR 64 Cb 1.13 0.41 0.00 0.00 1.54 0.00 0.00 36.73 39.81 1jjg h TYR 64 CO -0.00 -0.39 0.00 -0.11 -1.64 0.00 0.00 178.16 176.02 1jjg n LEU 65 N -5.55 0.00 -4.33 2.82 0.00 -0.61 -4.78 117.00 104.55 1jjg n LEU 65 Ca 0.12 0.85 -0.36 0.00 0.00 0.00 0.00 56.01 56.62 1jjg n LEU 65 Cb 0.44 -0.35 -0.06 0.00 0.00 0.00 0.00 43.42 43.45 1jjg n LEU 65 CO -0.08 -0.35 -0.19 0.59 0.00 0.00 0.00 177.39 177.36 1jjg n ASN 66 N -1.78 -1.55 -2.68 1.96 5.03 -0.75 -4.79 115.26 110.69 1jjg n ASN 66 Ca 0.00 -1.15 -0.05 0.00 0.87 0.00 0.00 54.58 54.25 1jjg n ASN 66 Cb 0.00 -2.13 0.08 0.00 -1.02 0.00 0.00 39.78 36.71 1jjg n ASN 66 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1jjg n TYR 67 N -4.31 -1.01 -1.53 3.10 4.19 -1.26 -5.10 117.16 111.24 1jjg n TYR 67 Ca -0.03 -0.90 -0.44 0.00 3.31 0.00 0.00 57.90 59.83 1jjg n TYR 67 Cb 0.54 1.19 -0.05 0.00 0.49 0.00 0.00 39.34 41.51 1jjg n TYR 67 CO 0.00 0.00 0.00 -2.13 0.91 0.00 0.00 176.86 175.64 1jjg n ARG 68 N 1.38 1.34 0.00 2.98 0.00 -1.26 -4.34 116.66 116.76 1jjg n ARG 68 Ca 0.02 0.30 0.00 0.00 -0.00 0.00 0.00 57.85 58.17 1jjg n ARG 68 Cb 0.70 -2.91 0.00 0.00 0.00 0.00 0.00 32.46 30.26 1jjg n ARG 68 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 1jjg n GLN 69 N 8.60 0.00 -3.91 -0.14 6.02 -1.26 -5.17 117.38 121.52 1jjg n GLN 69 Ca 0.38 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 57.28 1jjg n GLN 69 Cb 0.37 0.00 -0.05 0.00 1.02 0.00 0.00 30.24 31.58 1jjg n GLN 69 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 1jjg s ASP 70 N 2.00 -0.14 0.00 1.08 2.15 -1.26 -5.17 116.67 115.33 1jjg s ASP 70 Ca 0.00 -0.77 0.00 0.00 0.43 0.00 0.00 52.55 52.21 1jjg s ASP 70 Cb 0.00 0.59 0.00 0.00 -0.30 0.00 0.00 42.92 43.21 1jjg s ASP 70 CO 0.00 -1.12 0.00 1.07 -0.17 0.00 0.00 175.17 174.95 1jjg n THR 71 N -0.37 0.00 0.96 1.71 5.66 -1.26 -5.02 114.28 115.96 1jjg n THR 71 Ca -0.04 0.00 0.11 0.00 -3.05 0.00 0.00 64.05 61.06 1jjg n THR 71 Cb 0.62 0.00 -0.00 0.00 -1.55 0.00 0.00 70.33 69.40 1jjg n THR 71 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1jjg n LEU 72 N 0.00 2.02 -4.05 1.09 4.77 -1.26 -4.97 117.00 114.59 1jjg n LEU 72 Ca 0.00 -0.77 -0.28 0.00 -0.03 0.00 0.00 56.01 54.93 1jjg n LEU 72 Cb 0.00 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.05 1jjg n LEU 72 CO 0.00 0.37 -0.26 0.47 -1.33 0.00 0.00 177.39 176.65 1jjg n ASP 73 N 0.02 -0.38 0.12 -1.43 8.00 -1.26 -4.81 116.55 116.82 1jjg n ASP 73 Ca 0.09 -1.06 -0.00 0.00 0.71 0.00 0.00 54.79 54.53 1jjg n ASP 73 Cb 0.46 -2.74 0.28 0.00 -0.02 0.00 0.00 41.12 39.10 1jjg n ASP 73 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 1jjg h ARG 74 N -1.79 0.16 -0.17 -1.24 3.08 -1.99 -1.85 114.38 110.59 1jjg h ARG 74 Ca -0.63 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 59.29 1jjg h ARG 74 Cb 1.38 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 31.42 1jjg h ARG 74 CO 0.66 0.51 -0.14 -0.07 -1.07 0.00 0.00 179.97 179.86 1jjg h LEU 75 N 0.14 0.42 -1.43 3.04 4.07 -2.02 -2.62 115.31 116.92 1jjg h LEU 75 Ca 0.02 -0.46 -0.06 0.00 0.08 0.00 0.00 57.88 57.46 1jjg h LEU 75 Cb 0.71 -0.12 -0.01 0.00 1.08 0.00 0.00 40.66 42.33 1jjg h LEU 75 CO 0.05 0.79 -0.29 0.11 -1.08 0.00 0.00 178.44 178.03 1jjg h LYS 76 N 0.06 0.00 -0.11 1.13 6.56 -1.90 -2.28 116.57 120.02 1jjg h LYS 76 Ca 0.03 0.00 -0.10 0.00 -1.06 0.00 0.00 60.65 59.52 1jjg h LYS 76 Cb 0.66 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.31 1jjg h LYS 76 CO 0.04 0.29 -0.37 1.49 -2.06 0.00 0.00 179.45 178.83 1jjg h GLU 77 N 0.00 0.24 -0.34 3.15 4.57 -1.15 0.78 114.58 121.83 1jjg h GLU 77 Ca -0.00 -0.10 0.06 0.00 -1.18 0.00 0.00 59.36 58.14 1jjg h GLU 77 Cb 0.54 -0.01 -0.08 0.00 -0.16 0.00 0.00 28.75 29.04 1jjg h GLU 77 CO 0.04 0.58 -0.40 -0.09 -1.18 0.00 0.00 179.01 177.95 1jjg h ARG 78 N 0.20 -0.34 0.00 1.92 9.65 -1.03 -3.40 114.38 121.39 1jjg h ARG 78 Ca 0.02 0.02 -0.16 0.00 -1.10 0.00 0.00 59.98 58.76 1jjg h ARG 78 Cb 0.75 0.08 -0.13 0.00 -1.39 0.00 0.00 29.97 29.28 1jjg h ARG 78 CO 0.06 -0.23 -0.15 1.28 2.80 0.00 0.00 179.97 183.73 1jjg n LEU 79 N -5.42 -1.71 -4.11 3.80 4.77 -1.19 -5.15 117.00 108.00 1jjg n LEU 79 Ca -0.01 -2.65 -0.36 0.00 -0.03 0.00 0.00 56.01 52.96 1jjg n LEU 79 Cb 0.35 0.96 0.07 0.00 -2.33 0.00 0.00 43.42 42.48 1jjg n LEU 79 CO 0.07 1.80 -1.36 0.55 -1.33 0.00 0.00 177.39 177.12 1jjg n VAL 80 N 0.45 0.00 0.00 4.08 3.14 0.26 -2.16 118.33 124.10 1jjg n VAL 80 Ca -0.01 -0.21 0.00 0.00 -2.96 0.00 0.00 64.34 61.16 1jjg n VAL 80 Cb 0.73 -0.21 0.00 0.00 -1.06 0.00 0.00 33.84 33.31 1jjg n VAL 80 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1jjg n GLY 81 N 2.94 1.62 2.91 7.55 0.00 -1.24 -4.98 105.19 113.99 1jjg n GLY 81 Ca -0.00 -0.20 -0.12 0.00 0.00 0.00 0.00 46.02 45.69 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 -1.24 -3.69 1.61 1.74 -0.92 -2.12 116.66 112.04 1jjg n ARG 82 Ca 0.00 -0.37 -0.34 0.00 -0.77 0.00 0.00 57.85 56.38 1jjg n ARG 82 Cb 0.00 -1.25 -0.05 0.00 -1.02 0.00 0.00 32.46 30.13 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 1jjg s VAL 83 N -2.04 5.21 0.33 1.55 -7.23 -1.26 -1.68 120.40 115.28 1jjg s VAL 83 Ca 0.22 0.19 -0.14 0.00 -1.81 0.00 0.00 61.98 60.44 1jjg s VAL 83 Cb -0.03 -3.61 0.03 0.00 0.56 0.00 0.00 36.38 33.33 1jjg s VAL 83 CO 0.22 0.25 0.67 0.27 -0.31 0.00 0.00 175.10 176.20 1jjg s ILE 84 N -1.43 0.00 -0.05 -0.62 -5.25 -0.60 -4.97 121.20 108.28 1jjg s ILE 84 Ca 0.33 -1.17 -0.03 0.00 -0.99 0.00 0.00 60.65 58.79 1jjg s ILE 84 Cb -0.13 -2.52 -0.04 0.00 2.95 0.00 0.00 42.46 42.72 1jjg s ILE 84 CO 0.19 0.00 0.13 -1.59 -1.79 0.00 0.00 174.94 171.88 1jjg s LYS 85 N -3.08 3.30 0.29 0.37 -2.85 -1.26 -1.99 119.74 114.52 1jjg s LYS 85 Ca 0.18 -0.31 -0.03 0.00 -1.00 0.00 0.00 55.97 54.81 1jjg s LYS 85 Cb -0.04 -3.04 -0.01 0.00 -2.06 0.00 0.00 37.83 32.68 1jjg s LYS 85 CO 0.12 0.70 0.39 0.99 0.10 0.00 0.00 175.35 177.65 1jjg s THR 86 N -1.16 0.00 0.13 3.79 2.01 -0.78 -4.92 115.64 114.71 1jjg s THR 86 Ca 0.21 -1.68 0.03 0.00 0.31 0.00 0.00 61.69 60.56 1jjg s THR 86 Cb -0.12 -2.50 -0.04 0.00 0.01 0.00 0.00 72.50 69.85 1jjg s THR 86 CO 0.11 0.00 0.23 -0.13 -0.69 0.00 0.00 174.62 174.14 1jjg s ARG 87 N -3.51 3.29 -0.24 4.92 1.81 -0.45 -2.10 118.95 122.67 1jjg s ARG 87 Ca 0.31 -0.63 -0.13 0.00 -1.72 0.00 0.00 55.73 53.57 1jjg s ARG 87 Cb 0.01 -2.90 -0.04 0.00 -0.45 0.00 0.00 34.95 31.57 1jjg s ARG 87 CO 0.17 0.53 0.27 0.08 -0.68 0.00 0.00 175.30 175.67 1jjg s VAL 88 N -1.67 5.27 0.00 3.52 1.01 -0.77 -2.19 120.40 125.57 1jjg s VAL 88 Ca 0.33 0.39 -0.10 0.00 0.00 0.00 0.00 61.98 62.60 1jjg s VAL 88 Cb -0.11 -3.60 -0.31 0.00 0.00 0.00 0.00 36.38 32.35 1jjg s VAL 88 CO 0.27 0.26 0.87 0.58 0.00 0.00 0.00 175.10 177.08 1jjg h VAL 89 N 5.17 1.15 0.00 2.92 2.07 -1.70 -3.30 116.25 122.56 1jjg h VAL 89 Ca -0.36 -2.70 0.00 0.00 0.82 0.00 0.00 66.70 64.47 1jjg h VAL 89 Cb 1.17 2.87 0.00 0.00 -1.52 0.00 0.00 31.29 33.81 1jjg h VAL 89 CO 0.65 0.84 0.00 -1.14 0.02 0.00 0.00 177.57 177.94 1jjg n ARG 90 N -3.59 0.00 -3.26 1.57 0.63 -1.23 -4.80 116.66 105.98 1jjg n ARG 90 Ca -0.19 0.00 -0.39 0.00 -0.92 0.00 0.00 57.85 56.36 1jjg n ARG 90 Cb 1.07 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 33.92 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 3.50 -0.05 5.13 0.00 -1.26 -2.20 121.76 126.87 1jjg s ALA 91 Ca 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 51.96 51.67 1jjg s ALA 91 Cb 0.00 -2.75 -0.02 0.00 0.00 0.00 0.00 23.12 20.35 1jjg s ALA 91 CO 0.00 -0.21 -0.07 -3.47 0.00 0.00 0.00 175.76 172.01 1jjg n ASP 92 N 4.19 0.43 0.00 0.00 2.03 -1.25 -4.99 116.55 116.96 1jjg n ASP 92 Ca -0.06 0.07 0.00 0.00 0.52 0.00 0.00 54.79 55.33 1jjg n ASP 92 Cb 0.51 -0.17 0.00 0.00 -0.72 0.00 0.00 41.12 40.74 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 2.67 3.15 0.19 0.27 0.00 -1.26 -4.99 105.19 105.23 1jjg n GLY 93 Ca -0.11 -0.05 0.01 0.00 0.00 0.00 0.00 46.02 45.88 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 0.08 -9.20 0.99 4.07 -1.90 -3.42 115.31 105.93 1jjg h LEU 94 Ca 0.00 -0.03 -0.64 0.00 0.08 0.00 0.00 57.88 57.29 1jjg h LEU 94 Cb 0.00 -0.02 -0.15 0.00 1.08 0.00 0.00 40.66 41.57 1jjg h LEU 94 CO 0.00 0.44 -0.58 -0.31 -1.08 0.00 0.00 178.44 176.91 1jjg s TYR 95 N -4.23 3.25 0.15 1.13 2.02 -1.25 -1.07 117.35 117.34 1jjg s TYR 95 Ca -0.03 0.13 0.02 0.00 -0.37 0.00 0.00 57.07 56.82 1jjg s TYR 95 Cb 0.14 -1.97 -0.04 0.00 -0.40 0.00 0.00 41.96 39.69 1jjg s TYR 95 CO 0.74 0.31 -0.02 0.08 -1.57 0.00 0.00 175.55 175.09 1jjg s VAL 96 N -0.18 0.64 0.10 0.71 1.01 -0.46 -3.78 120.40 118.45 1jjg s VAL 96 Ca 0.07 -1.96 -0.01 0.00 0.00 0.00 0.00 61.98 60.08 1jjg s VAL 96 Cb -0.12 -1.97 -0.04 0.00 0.00 0.00 0.00 36.38 34.24 1jjg s VAL 96 CO 0.01 -0.60 0.27 -1.81 0.00 0.00 0.00 175.10 172.97 1jjg s ASP 97 N -3.12 6.39 -0.02 3.32 1.01 -0.93 -1.40 116.67 121.92 1jjg s ASP 97 Ca 0.20 0.34 0.01 0.00 0.71 0.00 0.00 52.55 53.81 1jjg s ASP 97 Cb 0.06 -1.99 0.01 0.00 1.01 0.00 0.00 42.92 42.01 1jjg s ASP 97 CO 0.01 0.11 -0.02 -0.22 0.21 0.00 0.00 175.17 175.26 1jjg s LEU 98 N -2.69 1.62 -0.10 1.23 1.98 0.70 -1.93 118.68 119.49 1jjg s LEU 98 Ca 0.37 -0.05 0.01 0.00 -2.89 0.00 0.00 54.13 51.57 1jjg s LEU 98 Cb -0.12 -0.21 0.02 0.00 0.66 0.00 0.00 46.19 46.53 1jjg s LEU 98 CO 0.27 -0.02 -0.11 -0.60 -1.89 0.00 0.00 176.35 174.00 1jjg s ARG 99 N 0.44 1.75 0.21 1.98 3.52 -0.93 -2.23 118.95 123.69 1jjg s ARG 99 Ca -0.04 -0.39 0.05 0.00 -0.13 0.00 0.00 55.73 55.22 1jjg s ARG 99 Cb -0.07 -1.59 -0.03 0.00 -1.56 0.00 0.00 34.95 31.69 1jjg s ARG 99 CO -0.01 -0.11 0.28 0.50 -0.81 0.00 0.00 175.30 175.15 1jjg s ARG 100 N 1.15 3.27 0.00 5.12 3.52 -1.26 -1.34 118.95 129.42 1jjg s ARG 100 Ca -0.05 -0.79 0.00 0.00 -0.13 0.00 0.00 55.73 54.76 1jjg s ARG 100 Cb -0.14 -2.81 0.00 0.00 -1.56 0.00 0.00 34.95 30.43 1jjg s ARG 100 CO -0.02 0.45 0.00 1.19 -0.81 0.00 0.00 175.30 176.11 1jjg n PHE 101 N -1.04 0.00 1.49 5.12 3.72 -1.26 -4.37 117.46 121.11 1jjg n PHE 101 Ca -0.08 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.44 1jjg n PHE 101 Cb 0.56 0.00 0.71 0.00 -0.94 0.00 0.00 39.48 39.81 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05