#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 0.81 -3.93 1.12 -1.04 -1.26 -4.98 114.28 104.99 1jjg n THR 2 Ca 0.00 -0.90 -0.30 0.00 -2.04 0.00 0.00 64.05 60.81 1jjg n THR 2 Cb 0.00 0.44 -0.16 0.00 -1.82 0.00 0.00 70.33 68.80 1jjg n THR 2 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1jjg s VAL 3 N -1.04 1.47 -0.31 12.58 1.01 -1.26 -5.09 120.40 127.75 1jjg s VAL 3 Ca 0.08 -1.14 -0.10 0.00 0.00 0.00 0.00 61.98 60.82 1jjg s VAL 3 Cb 0.07 -1.72 -0.00 0.00 0.00 0.00 0.00 36.38 34.72 1jjg s VAL 3 CO 0.01 -0.07 0.15 -0.63 0.00 0.00 0.00 175.10 174.56 1jjg s ILE 4 N 1.43 4.57 -0.30 2.22 1.09 -1.26 -5.04 121.20 123.91 1jjg s ILE 4 Ca -0.05 -0.45 -0.03 0.00 -1.10 0.00 0.00 60.65 59.02 1jjg s ILE 4 Cb -0.18 -3.34 0.10 0.00 -1.06 0.00 0.00 42.46 37.98 1jjg s ILE 4 CO -0.06 0.05 0.12 -0.75 -0.10 0.00 0.00 174.94 174.20 1jjg s LYS 5 N 1.61 0.42 0.28 2.79 2.47 -1.26 -5.12 119.74 120.93 1jjg s LYS 5 Ca 0.04 -0.79 -0.29 0.00 -1.56 0.00 0.00 55.97 53.38 1jjg s LYS 5 Cb -0.17 -1.51 -0.09 0.00 -1.46 0.00 0.00 37.83 34.59 1jjg s LYS 5 CO 0.06 -1.01 1.02 -1.25 0.16 0.00 0.00 175.35 174.33 1jjg s PRO 6 N 1.86 4.67 0.32 4.03 0.04 -1.26 -4.81 135.00 139.86 1jjg s PRO 6 Ca 0.10 1.62 0.00 0.00 0.04 0.00 0.00 61.00 62.76 1jjg s PRO 6 Cb -0.17 -3.13 0.00 0.00 0.04 0.00 0.00 34.50 31.24 1jjg s PRO 6 CO -0.31 0.30 0.00 0.45 0.04 0.00 0.00 177.00 177.48 1jjg n SER 7 N 1.14 -4.61 -4.48 6.66 2.88 -1.26 -5.00 113.62 108.94 1jjg n SER 7 Ca -0.01 1.02 -0.25 0.00 -1.33 0.00 0.00 58.87 58.30 1jjg n SER 7 Cb 0.46 -2.34 -0.10 0.00 -0.75 0.00 0.00 64.21 61.48 1jjg n SER 7 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1jjg s SER 8 N -4.37 3.70 -0.44 -3.46 0.01 -1.26 -5.08 113.70 102.79 1jjg s SER 8 Ca 0.00 -0.91 0.07 0.00 1.31 0.00 0.00 55.95 56.41 1jjg s SER 8 Cb 0.00 -0.38 0.22 0.00 0.21 0.00 0.00 66.02 66.08 1jjg s SER 8 CO 0.00 0.06 0.64 -2.11 0.41 0.00 0.00 173.24 172.24 1jjg n ARG 9 N -0.38 0.62 0.00 12.44 1.85 -1.26 -5.03 116.66 124.90 1jjg n ARG 9 Ca -0.08 -2.57 0.00 0.00 -1.00 0.00 0.00 57.85 54.21 1jjg n ARG 9 Cb 0.59 -1.41 0.00 0.00 -1.05 0.00 0.00 32.46 30.59 1jjg n ARG 9 CO 0.00 0.00 0.00 -0.35 -0.01 0.00 0.00 177.63 177.27 1jjg n PRO 10 N 1.96 0.00 -4.08 2.89 -0.04 -1.26 -5.01 135.00 129.46 1jjg n PRO 10 Ca 0.18 0.19 -0.08 0.00 -0.04 0.00 0.00 63.50 63.75 1jjg n PRO 10 Cb 0.56 -0.75 -0.10 0.00 -0.04 0.00 0.00 33.50 33.16 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 -0.55 0.58 0.69 0.54 0.52 -1.26 -5.15 118.95 114.32 1jjg s ARG 11 Ca 0.00 -1.10 -0.11 0.00 -0.52 0.00 0.00 55.73 53.99 1jjg s ARG 11 Cb 0.00 0.11 0.01 0.00 0.52 0.00 0.00 34.95 35.59 1jjg s ARG 11 CO 0.00 -0.08 1.07 -1.25 0.02 0.00 0.00 175.30 175.06 1jjg s PRO 12 N -3.35 2.96 -0.47 3.54 0.04 -1.26 -5.03 135.00 131.42 1jjg s PRO 12 Ca 0.03 0.68 0.08 0.00 0.04 0.00 0.00 61.00 61.83 1jjg s PRO 12 Cb 0.04 -2.01 0.33 0.00 0.04 0.00 0.00 34.50 32.89 1jjg s PRO 12 CO -0.07 -1.01 0.80 0.54 0.04 0.00 0.00 177.00 177.30 1jjg n ARG 13 N -3.03 1.97 -2.67 4.56 5.12 -1.26 -5.00 116.66 116.36 1jjg n ARG 13 Ca 0.07 -4.05 -0.01 0.00 -1.93 0.00 0.00 57.85 51.92 1jjg n ARG 13 Cb 0.55 -1.92 -0.01 0.00 -1.16 0.00 0.00 32.46 29.92 1jjg n ARG 13 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 1jjg n LYS 14 N 0.19 -3.72 -1.53 5.56 5.02 -1.26 -4.82 118.16 117.61 1jjg n LYS 14 Ca 0.27 2.93 -0.44 0.00 -2.02 0.00 0.00 58.31 59.05 1jjg n LYS 14 Cb 0.52 -5.25 -0.01 0.00 -0.02 0.00 0.00 35.03 30.27 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 0.92 0.41 -4.61 4.39 2.85 -1.26 -4.79 115.26 113.17 1jjg n ASN 15 Ca -0.10 1.11 -0.44 0.00 -0.11 0.00 0.00 54.58 55.04 1jjg n ASN 15 Cb 0.15 -1.20 -0.01 0.00 1.24 0.00 0.00 39.78 39.96 1jjg n ASN 15 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1jjg n LYS 16 N 0.70 1.51 -1.45 1.20 4.76 -1.26 -4.70 118.16 118.93 1jjg n LYS 16 Ca 0.11 0.53 -0.54 0.00 -2.87 0.00 0.00 58.31 55.55 1jjg n LYS 16 Cb 0.33 -1.95 -0.08 0.00 -1.84 0.00 0.00 35.03 31.49 1jjg n LYS 16 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1jjg n ASN 17 N 1.15 1.91 0.25 4.39 2.85 -1.26 -4.76 115.26 119.78 1jjg n ASN 17 Ca 0.09 0.57 0.15 0.00 -0.11 0.00 0.00 54.58 55.28 1jjg n ASN 17 Cb 0.33 -1.17 0.50 0.00 1.24 0.00 0.00 39.78 40.68 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.29 -2.11 0.00 0.00 177.26 174.86 1jjg h ILE 18 N 6.77 0.00 -3.26 -1.44 2.10 -1.91 -3.41 117.51 116.36 1jjg h ILE 18 Ca -0.27 -0.66 -0.53 0.00 1.08 0.00 0.00 64.86 64.48 1jjg h ILE 18 Cb 1.34 1.65 -0.02 0.00 -1.09 0.00 0.00 36.82 38.70 1jjg h ILE 18 CO 1.02 0.00 -0.16 -0.75 -1.08 0.00 0.00 178.15 177.19 1jjg s LYS 19 N -3.49 3.68 0.00 2.19 2.36 -1.26 -3.93 119.74 119.28 1jjg s LYS 19 Ca 0.03 0.07 0.00 0.00 -2.55 0.00 0.00 55.97 53.52 1jjg s LYS 19 Cb 0.08 -2.67 0.00 0.00 -1.05 0.00 0.00 37.83 34.18 1jjg s LYS 19 CO 0.58 0.28 0.00 0.28 1.55 0.00 0.00 175.35 178.04 1jjg n VAL 20 N -0.58 0.00 -3.63 4.02 0.31 -1.26 -4.95 118.33 112.24 1jjg n VAL 20 Ca -0.01 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.07 1jjg n VAL 20 Cb 0.53 -0.34 -0.17 0.00 -0.91 0.00 0.00 33.84 32.95 1jjg n VAL 20 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 1jjg s ASN 21 N -2.21 2.19 0.18 4.52 0.01 -1.25 -5.12 114.94 113.26 1jjg s ASN 21 Ca 0.00 -0.51 -0.30 0.00 -0.71 0.00 0.00 52.86 51.33 1jjg s ASN 21 Cb 0.00 -0.25 -0.09 0.00 0.41 0.00 0.00 41.25 41.32 1jjg s ASN 21 CO 0.00 -0.33 1.37 0.42 -1.51 0.00 0.00 177.10 177.05 1jjg s THR 22 N 2.12 3.10 -0.22 1.60 -4.23 -1.26 -4.91 115.64 111.85 1jjg s THR 22 Ca 0.02 0.87 0.07 0.00 -1.18 0.00 0.00 61.69 61.47 1jjg s THR 22 Cb -0.15 -3.56 -0.20 0.00 1.34 0.00 0.00 72.50 69.93 1jjg s THR 22 CO -0.08 0.11 -0.05 0.00 -0.54 0.00 0.00 174.62 174.06 1jjg n TYR 23 N 3.02 0.16 -1.41 3.99 9.36 -1.26 -5.09 117.16 125.92 1jjg n TYR 23 Ca 0.08 0.04 0.17 0.00 3.32 0.00 0.00 57.90 61.51 1jjg n TYR 23 Cb 0.42 -1.02 -0.08 0.00 -0.63 0.00 0.00 39.34 38.02 1jjg n TYR 23 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1jjg n ARG 24 N -3.12 -3.12 0.00 2.98 1.74 -1.26 -4.95 116.66 108.94 1jjg n ARG 24 Ca -0.40 2.50 0.00 0.00 -0.77 0.00 0.00 57.85 59.19 1jjg n ARG 24 Cb 1.05 -3.70 0.00 0.00 -1.02 0.00 0.00 32.46 28.79 1jjg n ARG 24 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 1jjg n THR 25 N -4.27 0.00 -3.34 0.55 -2.24 -1.26 -5.06 114.28 98.66 1jjg n THR 25 Ca -0.08 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.54 1jjg n THR 25 Cb 0.66 -0.56 0.07 0.00 -2.10 0.00 0.00 70.33 68.40 1jjg n THR 25 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1jjg n SER 26 N -2.32 -5.24 -2.71 3.42 7.64 -1.26 -4.92 113.62 108.23 1jjg n SER 26 Ca 0.00 -0.71 -0.33 0.00 1.01 0.00 0.00 58.87 58.84 1jjg n SER 26 Cb 0.27 -5.04 0.02 0.00 -1.01 0.00 0.00 64.21 58.44 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 -3.55 5.67 -2.65 -0.43 0.00 -1.26 -4.98 120.51 113.31 1jjg n ALA 27 Ca -0.13 -4.27 -0.43 0.00 0.00 0.00 0.00 53.44 48.61 1jjg n ALA 27 Cb 0.63 -1.18 -0.04 0.00 0.00 0.00 0.00 19.45 18.87 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 -3.78 3.34 -0.00 0.00 0.00 -1.26 -4.61 119.30 112.99 1jjg s MET 28 Ca 0.49 -0.20 0.00 0.00 0.00 0.00 0.00 55.69 55.98 1jjg s MET 28 Cb 0.41 -4.07 0.00 0.00 0.00 0.00 0.00 34.83 31.17 1jjg s MET 28 CO -0.28 -1.63 0.32 -0.40 0.00 0.00 0.00 175.02 173.04 1jjg n ASP 29 N 7.89 -0.02 -2.67 1.11 5.68 -1.26 -5.03 116.55 122.25 1jjg n ASP 29 Ca 0.03 -0.63 -0.04 0.00 -0.50 0.00 0.00 54.79 53.64 1jjg n ASP 29 Cb 0.48 0.01 0.02 0.00 -1.14 0.00 0.00 41.12 40.48 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 1jjg n LEU 30 N -0.02 -1.28 -4.77 -2.12 7.94 -1.26 -5.15 117.00 110.34 1jjg n LEU 30 Ca -0.00 -2.09 -0.27 0.00 -1.11 0.00 0.00 56.01 52.53 1jjg n LEU 30 Cb 0.41 0.73 -0.06 0.00 0.53 0.00 0.00 43.42 45.03 1jjg n LEU 30 CO -0.00 1.30 -0.25 -0.94 -1.11 0.00 0.00 177.39 176.39 1jjg s SER 31 N -0.36 5.42 -0.20 1.96 1.04 -1.26 -4.73 113.70 115.58 1jjg s SER 31 Ca 0.08 -0.13 -0.29 0.00 0.48 0.00 0.00 55.95 56.08 1jjg s SER 31 Cb 0.13 -1.40 -0.00 0.00 0.10 0.00 0.00 66.02 64.85 1jjg s SER 31 CO -0.04 0.10 1.17 -2.16 0.98 0.00 0.00 173.24 173.29 1jjg s PRO 32 N -2.88 4.23 0.00 4.02 0.04 -1.26 -4.15 135.00 135.00 1jjg s PRO 32 Ca 0.30 1.52 0.00 0.00 0.04 0.00 0.00 61.00 62.86 1jjg s PRO 32 Cb -0.11 -3.72 0.00 0.00 0.04 0.00 0.00 34.50 30.72 1jjg s PRO 32 CO 0.22 -0.69 0.00 0.41 0.04 0.00 0.00 177.00 176.99 1jjg n GLY 33 N 3.51 1.00 3.32 0.56 0.00 -0.63 -5.00 105.19 107.95 1jjg n GLY 33 Ca 0.13 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.98 1jjg n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1jjg s SER 34 N -1.94 2.25 -0.13 1.61 0.01 -1.26 -4.92 113.70 109.31 1jjg s SER 34 Ca 0.00 -1.07 -0.02 0.00 1.31 0.00 0.00 55.95 56.17 1jjg s SER 34 Cb 0.00 -0.08 -0.03 0.00 0.21 0.00 0.00 66.02 66.12 1jjg s SER 34 CO 0.00 -0.29 -0.05 0.68 0.41 0.00 0.00 173.24 173.99 1jjg s VAL 35 N -3.15 3.80 0.23 3.43 -7.23 -1.26 -1.41 120.40 114.80 1jjg s VAL 35 Ca 0.22 -0.41 -0.08 0.00 -1.81 0.00 0.00 61.98 59.91 1jjg s VAL 35 Cb 0.02 -2.63 -0.02 0.00 0.56 0.00 0.00 36.38 34.31 1jjg s VAL 35 CO 0.06 0.52 0.34 -1.00 -0.31 0.00 0.00 175.10 174.71 1jjg s HIS 36 N 0.05 0.69 0.12 2.82 3.76 -0.86 -4.96 115.29 116.91 1jjg s HIS 36 Ca -0.01 -0.99 0.02 0.00 -0.15 0.00 0.00 55.06 53.93 1jjg s HIS 36 Cb -0.14 -0.11 -0.04 0.00 1.11 0.00 0.00 32.58 33.40 1jjg s HIS 36 CO 0.03 -0.85 0.26 -1.21 -0.85 0.00 0.00 174.74 172.11 1jjg s GLU 37 N -4.07 3.42 0.09 1.40 2.02 -1.26 -1.52 118.70 118.78 1jjg s GLU 37 Ca 0.29 -0.56 -0.26 0.00 0.02 0.00 0.00 54.97 54.46 1jjg s GLU 37 Cb 0.02 -2.98 0.09 0.00 0.10 0.00 0.00 34.13 31.37 1jjg s GLU 37 CO 0.10 0.55 1.13 0.20 0.02 0.00 0.00 175.26 177.26 1jjg s GLY 38 N -3.00 -0.13 -0.01 -1.39 0.00 -0.79 -4.85 107.32 97.15 1jjg s GLY 38 Ca 0.34 0.07 -0.06 0.00 0.00 0.00 0.00 44.72 45.08 1jjg s GLY 38 CO 0.28 2.09 0.23 -0.42 0.00 0.00 0.00 173.10 175.28 1jjg s ILE 39 N -2.41 5.36 0.46 0.90 1.09 -0.73 -2.12 121.20 123.75 1jjg s ILE 39 Ca 0.20 0.09 0.08 0.00 -1.10 0.00 0.00 60.65 59.92 1jjg s ILE 39 Cb -0.00 -3.54 0.03 0.00 -1.06 0.00 0.00 42.46 37.89 1jjg s ILE 39 CO 0.01 0.39 0.60 -0.69 -0.10 0.00 0.00 174.94 175.16 1jjg s VAL 40 N -1.27 2.72 -0.07 2.92 1.01 -0.84 -1.12 120.40 123.75 1jjg s VAL 40 Ca 0.26 -1.05 -0.24 0.00 0.00 0.00 0.00 61.98 60.95 1jjg s VAL 40 Cb -0.13 -2.76 0.05 0.00 0.00 0.00 0.00 36.38 33.54 1jjg s VAL 40 CO 0.15 0.00 0.55 -0.47 0.00 0.00 0.00 175.10 175.33 1jjg s TYR 41 N -2.45 -0.52 -0.49 5.22 6.14 0.73 -3.43 117.35 122.55 1jjg s TYR 41 Ca 0.55 0.97 -0.15 0.00 0.64 0.00 0.00 57.07 59.09 1jjg s TYR 41 Cb -0.08 0.28 0.10 0.00 0.42 0.00 0.00 41.96 42.68 1jjg s TYR 41 CO 0.34 -0.48 0.42 0.12 0.64 0.00 0.00 175.55 176.58 1jjg s PHE 42 N -0.92 3.27 0.59 4.97 5.36 -1.26 -1.78 117.98 128.21 1jjg s PHE 42 Ca -0.09 -1.18 -0.01 0.00 -0.96 0.00 0.00 56.93 54.69 1jjg s PHE 42 Cb -0.02 -3.40 0.04 0.00 -0.34 0.00 0.00 43.02 39.29 1jjg s PHE 42 CO 0.06 -0.90 0.84 0.21 -1.46 0.00 0.00 175.22 173.98 1jjg s LYS 43 N 1.59 2.47 -0.08 10.12 2.20 -0.89 -4.96 119.74 130.19 1jjg s LYS 43 Ca 0.04 -0.60 0.05 0.00 -0.36 0.00 0.00 55.97 55.10 1jjg s LYS 43 Cb -0.26 -2.39 0.29 0.00 -1.51 0.00 0.00 37.83 33.95 1jjg s LYS 43 CO 0.04 -0.85 0.96 -0.40 -0.36 0.00 0.00 175.35 174.75 1jjg n ASP 44 N -2.50 2.62 0.00 1.43 5.75 -1.26 -4.10 116.55 118.48 1jjg n ASP 44 Ca 0.08 -2.31 0.00 0.00 -0.01 0.00 0.00 54.79 52.54 1jjg n ASP 44 Cb 0.60 -0.54 0.00 0.00 -1.03 0.00 0.00 41.12 40.14 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1jjg n GLY 45 N 0.27 0.08 0.00 6.12 0.00 -1.26 -5.15 105.19 105.25 1jjg n GLY 45 Ca 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.36 0.00 -4.14 -0.61 -5.35 -1.26 -5.16 119.36 101.48 1jjg n ILE 46 Ca 0.00 0.00 -0.26 0.00 -0.27 0.00 0.00 62.75 62.22 1jjg n ILE 46 Cb 0.00 0.00 -0.06 0.00 -1.74 0.00 0.00 39.64 37.84 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 -1.64 3.02 0.10 4.28 0.40 -0.80 -2.10 117.98 121.23 1jjg s PHE 47 Ca 0.00 -0.07 0.08 0.00 -0.60 0.00 0.00 56.93 56.33 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 -0.19 0.21 0.70 0.00 0.00 175.22 176.46 1jjg s LYS 48 N -3.08 1.08 -0.14 0.44 2.20 -0.73 -0.90 119.74 118.62 1jjg s LYS 48 Ca 0.30 -1.15 -0.04 0.00 -0.36 0.00 0.00 55.97 54.72 1jjg s LYS 48 Cb -0.10 -1.28 0.05 0.00 -1.51 0.00 0.00 37.83 34.99 1jjg s LYS 48 CO 0.21 0.29 0.07 0.08 -0.36 0.00 0.00 175.35 175.64 1jjg s VAL 49 N -1.26 0.07 -0.22 4.02 1.01 -0.83 -0.19 120.40 122.99 1jjg s VAL 49 Ca 0.06 -0.10 -0.11 0.00 0.00 0.00 0.00 61.98 61.83 1jjg s VAL 49 Cb -0.10 -0.58 -0.05 0.00 0.00 0.00 0.00 36.38 35.66 1jjg s VAL 49 CO 0.04 -0.13 0.16 -0.60 0.00 0.00 0.00 175.10 174.57 1jjg s ARG 50 N 2.08 4.14 -1.15 2.72 6.06 -0.28 -1.34 118.95 131.19 1jjg s ARG 50 Ca 0.02 -0.22 -0.21 0.00 -2.50 0.00 0.00 55.73 52.82 1jjg s ARG 50 Cb -0.15 -3.48 0.06 0.00 0.06 0.00 0.00 34.95 31.44 1jjg s ARG 50 CO -0.07 0.18 1.57 -0.51 -2.50 0.00 0.00 175.30 173.97 1jjg s LEU 51 N 0.71 3.69 0.53 -0.88 1.02 -0.87 -1.78 118.68 121.10 1jjg s LEU 51 Ca 0.08 -1.92 -0.22 0.00 0.02 0.00 0.00 54.13 52.09 1jjg s LEU 51 Cb -0.12 -2.57 -0.05 0.00 0.02 0.00 0.00 46.19 43.46 1jjg s LEU 51 CO 0.01 -1.34 1.38 -0.11 0.02 0.00 0.00 176.35 176.31 1jjg n LEU 52 N 8.60 5.53 0.00 1.79 7.94 -1.26 -2.96 117.00 136.64 1jjg n LEU 52 Ca 0.40 1.00 0.00 0.00 -1.11 0.00 0.00 56.01 56.30 1jjg n LEU 52 Cb 0.49 -1.59 0.00 0.00 0.53 0.00 0.00 43.42 42.85 1jjg n LEU 52 CO 0.71 -0.48 0.00 0.61 -1.11 0.00 0.00 177.39 177.12 1jjg n GLY 53 N 0.71 2.84 0.22 -3.96 0.00 -1.26 -4.72 105.19 99.02 1jjg n GLY 53 Ca 0.09 -0.72 0.09 0.00 0.00 0.00 0.00 46.02 45.49 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 -5.97 1.61 5.03 -1.95 -3.48 116.97 112.22 1jjg h TYR 54 Ca 0.00 0.00 -0.10 0.00 2.58 0.00 0.00 58.73 61.21 1jjg h TYR 54 Cb 0.00 0.00 0.01 0.00 1.55 0.00 0.00 36.73 38.29 1jjg h TYR 54 CO 0.00 0.24 -0.98 -1.91 -1.32 0.00 0.00 178.16 174.19 1jjg n GLU 55 N -3.43 -1.77 0.00 1.82 0.00 -1.24 -4.59 120.64 111.43 1jjg n GLU 55 Ca -0.00 1.62 0.00 0.00 0.00 0.00 0.00 57.16 58.78 1jjg n GLU 55 Cb 0.43 -3.01 0.00 0.00 0.00 0.00 0.00 31.44 28.86 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1jjg n GLY 56 N 0.52 0.63 3.34 8.31 0.00 -1.26 -5.09 105.19 111.65 1jjg n GLY 56 Ca -0.00 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.56 1jjg n GLY 56 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1jjg s HIS 57 N -0.30 3.22 -0.43 1.61 3.76 -1.26 -4.66 115.29 117.22 1jjg s HIS 57 Ca 0.00 -1.27 -0.14 0.00 -0.15 0.00 0.00 55.06 53.51 1jjg s HIS 57 Cb 0.00 -3.91 0.05 0.00 1.11 0.00 0.00 32.58 29.83 1jjg s HIS 57 CO 0.00 -1.15 0.32 -2.00 -0.85 0.00 0.00 174.74 171.06 1jjg s GLU 58 N 1.87 2.91 0.29 1.40 2.12 -0.29 -2.05 118.70 124.96 1jjg s GLU 58 Ca 0.10 -1.21 0.07 0.00 0.36 0.00 0.00 54.97 54.29 1jjg s GLU 58 Cb -0.24 -3.98 -0.03 0.00 0.26 0.00 0.00 34.13 30.14 1jjg s GLU 58 CO 0.02 -0.88 0.28 0.00 -0.54 0.00 0.00 175.26 174.14 1jjg s ILE 60 N -2.20 0.90 -0.23 0.00 -4.36 -0.17 -1.97 121.20 113.17 1jjg s ILE 60 Ca 0.38 -0.38 -0.13 0.00 -0.26 0.00 0.00 60.65 60.25 1jjg s ILE 60 Cb -0.07 -0.82 -0.04 0.00 1.25 0.00 0.00 42.46 42.77 1jjg s ILE 60 CO 0.27 0.29 0.27 -0.22 0.24 0.00 0.00 174.94 175.79 1jjg s LEU 61 N 0.47 4.12 0.00 0.37 2.96 -0.07 0.08 118.68 126.62 1jjg s LEU 61 Ca -0.09 0.29 0.00 0.00 -0.22 0.00 0.00 54.13 54.11 1jjg s LEU 61 Cb -0.12 -2.29 0.00 0.00 0.50 0.00 0.00 46.19 44.27 1jjg s LEU 61 CO 0.02 -0.01 0.00 -0.11 -1.32 0.00 0.00 176.35 174.92 1jjg n LEU 62 N 4.45 0.00 -0.17 -0.68 7.94 -1.02 -1.91 117.00 125.60 1jjg n LEU 62 Ca -0.12 0.00 -0.05 0.00 -1.11 0.00 0.00 56.01 54.73 1jjg n LEU 62 Cb 0.52 0.00 0.01 0.00 0.53 0.00 0.00 43.42 44.47 1jjg n LEU 62 CO 0.37 0.00 0.66 -0.78 -1.11 0.00 0.00 177.39 176.53 1jjg h ASP 63 N 0.00 -1.01 -1.47 1.96 3.58 -1.84 -2.31 116.42 115.32 1jjg h ASP 63 Ca 0.00 0.20 -0.60 0.00 0.42 0.00 0.00 57.03 57.06 1jjg h ASP 63 Cb 0.00 0.51 -0.41 0.00 1.72 0.00 0.00 39.33 41.15 1jjg h ASP 63 CO 0.00 -0.29 -0.62 0.00 -2.88 0.00 0.00 179.24 175.45 1jjg n TYR 64 N -5.43 3.33 0.33 0.28 4.19 -1.26 -4.80 117.16 113.81 1jjg n TYR 64 Ca 0.04 -2.99 0.18 0.00 3.31 0.00 0.00 57.90 58.44 1jjg n TYR 64 Cb 0.34 -0.18 0.98 0.00 0.49 0.00 0.00 39.34 40.97 1jjg n TYR 64 CO 0.00 0.00 0.00 1.37 0.91 0.00 0.00 176.86 179.14 1jjg h LEU 65 N 2.56 0.00 -0.34 2.98 -0.00 -1.69 -3.37 115.31 115.45 1jjg h LEU 65 Ca 0.33 0.00 0.19 0.00 -0.00 0.00 0.00 57.88 58.40 1jjg h LEU 65 Cb 0.92 0.00 -0.11 0.00 -0.00 0.00 0.00 40.66 41.48 1jjg h LEU 65 CO 0.88 0.00 -0.71 -3.20 -0.00 0.00 0.00 178.44 175.41 1jjg n ASN 66 N -2.94 -4.36 -4.55 0.17 5.15 -1.26 -4.96 115.26 102.51 1jjg n ASN 66 Ca -0.02 0.82 -0.26 0.00 -0.60 0.00 0.00 54.58 54.52 1jjg n ASN 66 Cb 0.24 -2.76 -0.11 0.00 -0.53 0.00 0.00 39.78 36.61 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 -3.75 2.34 0.19 1.20 -0.85 -1.26 -5.12 117.35 110.09 1jjg s TYR 67 Ca 0.00 -0.65 0.10 0.00 -0.52 0.00 0.00 57.07 56.00 1jjg s TYR 67 Cb 0.00 -1.50 -0.04 0.00 0.38 0.00 0.00 41.96 40.80 1jjg s TYR 67 CO 0.00 0.42 -0.16 1.03 -1.52 0.00 0.00 175.55 175.33 1jjg s ARG 68 N -3.70 1.84 -1.35 -3.49 1.81 -1.26 -5.03 118.95 107.76 1jjg s ARG 68 Ca 0.34 -1.38 -0.09 0.00 -1.72 0.00 0.00 55.73 52.88 1jjg s ARG 68 Cb 0.06 -2.03 0.11 0.00 -0.45 0.00 0.00 34.95 32.65 1jjg s ARG 68 CO 0.16 0.42 2.18 0.94 -0.68 0.00 0.00 175.30 178.33 1jjg n GLN 69 N 0.13 3.81 -4.07 3.54 7.27 -1.26 -4.65 117.38 122.15 1jjg n GLN 69 Ca -0.11 -3.25 -0.31 0.00 0.07 0.00 0.00 57.00 53.40 1jjg n GLN 69 Cb 0.56 -2.87 -0.04 0.00 2.41 0.00 0.00 30.24 30.29 1jjg n GLN 69 CO 0.00 0.00 0.00 -0.25 0.07 0.00 0.00 177.06 176.88 1jjg n ASP 70 N 3.51 -0.83 -3.74 1.69 9.92 -1.26 -4.94 116.55 120.89 1jjg n ASP 70 Ca 0.52 -1.14 -0.17 0.00 -0.53 0.00 0.00 54.79 53.47 1jjg n ASP 70 Cb 0.32 -2.41 -0.17 0.00 -0.64 0.00 0.00 41.12 38.22 1jjg n ASP 70 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 1jjg s THR 71 N -4.01 -0.04 0.50 -3.53 -1.32 -1.26 -5.00 115.64 100.98 1jjg s THR 71 Ca 0.11 0.28 0.28 0.00 -1.21 0.00 0.00 61.69 61.15 1jjg s THR 71 Cb -0.05 -0.14 0.47 0.00 -1.51 0.00 0.00 72.50 71.26 1jjg s THR 71 CO 0.93 0.13 1.85 0.25 -2.21 0.00 0.00 174.62 175.58 1jjg h LEU 72 N 7.74 0.14 -2.64 9.08 6.46 -2.01 -3.46 115.31 130.62 1jjg h LEU 72 Ca -0.32 0.02 0.00 0.00 -0.12 0.00 0.00 57.88 57.46 1jjg h LEU 72 Cb 1.12 -0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.05 1jjg h LEU 72 CO 0.35 0.04 -0.28 -0.67 -0.62 0.00 0.00 178.44 177.26 1jjg n ASP 73 N -4.35 -4.93 0.25 1.25 2.03 -1.26 -4.87 116.55 104.68 1jjg n ASP 73 Ca 0.21 0.34 0.10 0.00 0.52 0.00 0.00 54.79 55.96 1jjg n ASP 73 Cb 0.96 -3.15 0.65 0.00 -0.72 0.00 0.00 41.12 38.86 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 1jjg h ARG 74 N 1.06 0.00 -0.49 -0.67 2.43 -2.03 -2.80 114.38 111.88 1jjg h ARG 74 Ca 0.00 0.00 0.08 0.00 -0.81 0.00 0.00 59.98 59.25 1jjg h ARG 74 Cb 0.41 0.00 -0.07 0.00 -0.42 0.00 0.00 29.97 29.89 1jjg h ARG 74 CO 0.09 0.14 0.10 1.25 -1.51 0.00 0.00 179.97 180.04 1jjg h LEU 75 N 0.00 0.00 -0.88 3.80 5.85 -2.00 -1.09 115.31 121.00 1jjg h LEU 75 Ca -0.00 0.09 0.23 0.00 0.84 0.00 0.00 57.88 59.04 1jjg h LEU 75 Cb 0.33 0.12 -0.14 0.00 0.37 0.00 0.00 40.66 41.34 1jjg h LEU 75 CO 0.02 0.03 0.23 0.11 -0.34 0.00 0.00 178.44 178.49 1jjg h LYS 76 N 0.24 0.20 -0.66 1.25 1.57 -1.83 0.35 116.57 117.69 1jjg h LYS 76 Ca 0.25 -0.01 0.12 0.00 -1.87 0.00 0.00 60.65 59.14 1jjg h LYS 76 Cb 0.33 -0.04 -0.09 0.00 0.08 0.00 0.00 32.23 32.50 1jjg h LYS 76 CO -0.32 0.13 0.18 1.49 -0.57 0.00 0.00 179.45 180.36 1jjg h GLU 77 N 0.20 0.30 -0.20 3.15 4.81 -1.35 -1.33 114.58 120.16 1jjg h GLU 77 Ca 0.55 -0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.78 1jjg h GLU 77 Cb 1.10 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 30.39 1jjg h GLU 77 CO -0.66 0.20 -0.17 0.00 -0.73 0.00 0.00 179.01 177.66 1jjg h ARG 78 N 0.31 -0.06 -0.00 1.92 3.08 -0.32 -3.41 114.38 115.90 1jjg h ARG 78 Ca 0.35 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 60.30 1jjg h ARG 78 Cb 0.53 0.01 -0.13 0.00 0.08 0.00 0.00 29.97 30.46 1jjg h ARG 78 CO -0.41 -0.04 -0.15 1.28 -1.07 0.00 0.00 179.97 179.58 1jjg n LEU 79 N -3.56 -1.69 -0.25 3.04 4.77 -0.98 -5.02 117.00 113.31 1jjg n LEU 79 Ca -0.00 -2.15 -0.05 0.00 -0.03 0.00 0.00 56.01 53.78 1jjg n LEU 79 Cb 0.09 0.62 0.06 0.00 -2.33 0.00 0.00 43.42 41.86 1jjg n LEU 79 CO -0.02 1.68 1.17 1.62 -1.33 0.00 0.00 177.39 180.50 1jjg h VAL 80 N 1.73 1.17 0.00 4.08 3.04 -1.49 -1.53 116.25 123.25 1jjg h VAL 80 Ca -0.21 -0.32 0.00 0.00 -1.01 0.00 0.00 66.70 65.15 1jjg h VAL 80 Cb 1.16 0.15 0.00 0.00 -2.01 0.00 0.00 31.29 30.59 1jjg h VAL 80 CO -0.07 0.17 0.00 0.61 -1.01 0.00 0.00 177.57 177.28 1jjg n GLY 81 N -1.29 0.27 1.25 3.17 0.00 -1.22 -4.38 105.19 102.99 1jjg n GLY 81 Ca 0.06 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.17 -0.79 -3.32 1.61 0.63 -0.58 -1.98 116.66 112.06 1jjg n ARG 82 Ca 0.00 -0.33 -0.42 0.00 -0.92 0.00 0.00 57.85 56.18 1jjg n ARG 82 Cb 0.10 -0.62 -0.09 0.00 0.45 0.00 0.00 32.46 32.30 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 -2.51 0.00 0.00 177.63 175.26 1jjg s VAL 83 N -1.17 5.09 0.34 5.15 -7.23 -1.26 -2.89 120.40 118.44 1jjg s VAL 83 Ca 0.15 -0.04 0.04 0.00 -1.81 0.00 0.00 61.98 60.31 1jjg s VAL 83 Cb -0.03 -3.95 -0.03 0.00 0.56 0.00 0.00 36.38 32.92 1jjg s VAL 83 CO 0.13 -0.27 0.15 0.27 -0.31 0.00 0.00 175.10 175.06 1jjg s ILE 84 N 2.18 0.46 0.12 -0.62 -5.25 -0.90 -4.93 121.20 112.26 1jjg s ILE 84 Ca 0.14 -2.00 -0.01 0.00 -0.99 0.00 0.00 60.65 57.79 1jjg s ILE 84 Cb -0.16 -2.48 -0.04 0.00 2.95 0.00 0.00 42.46 42.72 1jjg s ILE 84 CO 0.13 0.00 0.29 -0.54 -1.79 0.00 0.00 174.94 173.03 1jjg s LYS 85 N -3.76 3.50 0.27 0.37 1.02 -1.26 -1.89 119.74 117.99 1jjg s LYS 85 Ca 0.32 -0.35 -0.15 0.00 0.02 0.00 0.00 55.97 55.81 1jjg s LYS 85 Cb 0.04 -2.95 0.01 0.00 -0.52 0.00 0.00 37.83 34.41 1jjg s LYS 85 CO 0.17 0.53 0.58 0.99 -0.92 0.00 0.00 175.35 176.70 1jjg s THR 86 N -1.64 0.00 0.14 2.17 2.01 -0.57 -4.81 115.64 112.94 1jjg s THR 86 Ca 0.37 -1.25 0.02 0.00 0.31 0.00 0.00 61.69 61.14 1jjg s THR 86 Cb -0.12 -2.19 -0.04 0.00 0.01 0.00 0.00 72.50 70.16 1jjg s THR 86 CO 0.27 0.00 0.28 -0.13 -0.69 0.00 0.00 174.62 174.35 1jjg s ARG 87 N -3.85 3.45 -0.22 4.92 1.81 -0.76 -2.03 118.95 122.27 1jjg s ARG 87 Ca 0.18 -0.56 -0.13 0.00 -1.72 0.00 0.00 55.73 53.51 1jjg s ARG 87 Cb -0.03 -2.97 -0.05 0.00 -0.45 0.00 0.00 34.95 31.46 1jjg s ARG 87 CO 0.09 0.53 0.25 0.08 -0.68 0.00 0.00 175.30 175.56 1jjg s VAL 88 N -1.72 5.31 0.00 3.52 1.01 -0.50 -2.19 120.40 125.83 1jjg s VAL 88 Ca 0.35 0.39 0.02 0.00 0.00 0.00 0.00 61.98 62.73 1jjg s VAL 88 Cb -0.11 -3.59 -0.26 0.00 0.00 0.00 0.00 36.38 32.43 1jjg s VAL 88 CO 0.28 0.32 0.84 0.58 0.00 0.00 0.00 175.10 177.13 1jjg h VAL 89 N 4.97 1.13 0.00 2.92 2.07 -1.73 -1.68 116.25 123.93 1jjg h VAL 89 Ca -0.38 -2.84 0.00 0.00 0.82 0.00 0.00 66.70 64.30 1jjg h VAL 89 Cb 1.17 2.68 0.00 0.00 -1.52 0.00 0.00 31.29 33.61 1jjg h VAL 89 CO 0.69 0.77 0.00 -2.11 0.02 0.00 0.00 177.57 176.95 1jjg n ARG 90 N -3.35 0.00 -3.14 1.57 1.85 -1.24 -4.70 116.66 107.65 1jjg n ARG 90 Ca -0.15 0.00 -0.42 0.00 -1.00 0.00 0.00 57.85 56.28 1jjg n ARG 90 Cb 1.03 0.00 -0.07 0.00 -1.05 0.00 0.00 32.46 32.37 1jjg n ARG 90 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1jjg s ALA 91 N 0.00 3.47 -0.47 2.89 0.00 -1.26 -2.16 121.76 124.21 1jjg s ALA 91 Ca 0.00 -0.88 0.08 0.00 0.00 0.00 0.00 51.96 51.17 1jjg s ALA 91 Cb 0.00 -3.13 0.30 0.00 0.00 0.00 0.00 23.12 20.28 1jjg s ALA 91 CO 0.00 -1.30 0.72 -3.47 0.00 0.00 0.00 175.76 171.71 1jjg n ASP 92 N 5.97 2.02 0.00 0.00 -0.08 -1.19 -5.02 116.55 118.25 1jjg n ASP 92 Ca -0.02 -3.15 0.00 0.00 -1.51 0.00 0.00 54.79 50.11 1jjg n ASP 92 Cb 0.49 -0.62 0.00 0.00 2.34 0.00 0.00 41.12 43.32 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 0.60 -0.42 0.32 0.27 0.00 -1.26 -4.56 105.19 100.14 1jjg n GLY 93 Ca 0.26 -2.21 0.16 0.00 0.00 0.00 0.00 46.02 44.23 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 -9.66 0.99 5.85 -1.92 -3.40 115.31 107.17 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 -0.07 0.00 0.37 0.00 0.00 40.66 40.96 1jjg h LEU 94 CO 0.00 0.00 -0.46 -0.31 -0.34 0.00 0.00 178.44 177.33 1jjg s TYR 95 N -4.68 3.60 0.10 1.25 1.51 -1.26 -1.13 117.35 116.75 1jjg s TYR 95 Ca -0.05 0.54 -0.03 0.00 -1.01 0.00 0.00 57.07 56.52 1jjg s TYR 95 Cb 0.15 -1.95 -0.03 0.00 -0.11 0.00 0.00 41.96 40.02 1jjg s TYR 95 CO 0.56 0.72 0.08 0.08 -1.11 0.00 0.00 175.55 175.89 1jjg s VAL 96 N -1.06 0.14 0.19 0.71 1.01 -0.39 -3.16 120.40 117.84 1jjg s VAL 96 Ca 0.17 -1.69 0.04 0.00 0.00 0.00 0.00 61.98 60.50 1jjg s VAL 96 Cb -0.12 -1.75 -0.03 0.00 0.00 0.00 0.00 36.38 34.48 1jjg s VAL 96 CO 0.06 -0.63 0.29 -1.81 0.00 0.00 0.00 175.10 173.00 1jjg s ASP 97 N -2.97 6.16 -0.01 3.32 1.11 -0.92 -1.00 116.67 122.36 1jjg s ASP 97 Ca 0.15 0.06 -0.00 0.00 0.18 0.00 0.00 52.55 52.94 1jjg s ASP 97 Cb 0.07 -1.79 0.01 0.00 1.07 0.00 0.00 42.92 42.28 1jjg s ASP 97 CO -0.04 0.00 0.02 -0.22 1.18 0.00 0.00 175.17 176.11 1jjg s LEU 98 N -3.54 1.62 -0.22 1.23 1.98 0.11 -2.08 118.68 117.79 1jjg s LEU 98 Ca 0.34 0.03 0.02 0.00 -2.89 0.00 0.00 54.13 51.63 1jjg s LEU 98 Cb -0.10 0.00 0.04 0.00 0.66 0.00 0.00 46.19 46.80 1jjg s LEU 98 CO 0.28 -0.05 -0.14 -0.60 -1.89 0.00 0.00 176.35 173.94 1jjg s ARG 99 N 0.41 2.49 0.85 1.98 3.52 -0.93 -2.45 118.95 124.83 1jjg s ARG 99 Ca -0.03 -1.05 -0.11 0.00 -0.13 0.00 0.00 55.73 54.40 1jjg s ARG 99 Cb -0.05 -2.68 0.10 0.00 -1.56 0.00 0.00 34.95 30.77 1jjg s ARG 99 CO -0.01 -0.40 1.09 1.03 -0.81 0.00 0.00 175.30 176.20 1jjg s ARG 100 N 1.23 1.65 -0.40 5.12 0.52 -1.26 -1.84 118.95 123.97 1jjg s ARG 100 Ca -0.02 0.94 0.09 0.00 -0.52 0.00 0.00 55.73 56.22 1jjg s ARG 100 Cb -0.17 -1.84 0.27 0.00 0.52 0.00 0.00 34.95 33.73 1jjg s ARG 100 CO -0.09 -2.00 0.62 0.34 0.02 0.00 0.00 175.30 174.19 1jjg n PHE 101 N -3.74 -0.63 -0.26 -0.53 -0.00 -1.26 -4.65 117.46 106.39 1jjg n PHE 101 Ca 0.08 -3.39 0.00 0.00 -0.00 0.00 0.00 57.45 54.14 1jjg n PHE 101 Cb 0.54 -0.11 0.00 0.00 -0.00 0.00 0.00 39.48 39.91 1jjg n PHE 101 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10