#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 -4.58 -1.98 2.03 -1.04 -1.26 -4.93 114.28 102.52 1jjg n THR 2 Ca 0.00 -0.22 -0.28 0.00 -2.04 0.00 0.00 64.05 61.51 1jjg n THR 2 Cb 0.00 -3.62 0.08 0.00 -1.82 0.00 0.00 70.33 64.98 1jjg n THR 2 CO 0.00 0.00 0.00 0.68 -0.64 0.00 0.00 175.07 175.11 1jjg s VAL 3 N -3.11 2.09 -0.81 12.58 -7.23 -1.26 -5.00 120.40 117.66 1jjg s VAL 3 Ca 0.11 -0.07 0.02 0.00 -1.81 0.00 0.00 61.98 60.23 1jjg s VAL 3 Cb -0.05 -3.01 0.29 0.00 0.56 0.00 0.00 36.38 34.17 1jjg s VAL 3 CO 0.88 -0.01 1.15 -0.38 -0.31 0.00 0.00 175.10 176.44 1jjg n ILE 4 N -3.21 3.90 -3.88 -0.62 2.08 -1.26 -4.91 119.36 111.46 1jjg n ILE 4 Ca 0.08 -5.61 -0.28 0.00 0.56 0.00 0.00 62.75 57.50 1jjg n ILE 4 Cb 0.61 -1.89 -0.12 0.00 -0.75 0.00 0.00 39.64 37.49 1jjg n ILE 4 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 1jjg n LYS 5 N 0.66 1.83 0.00 0.38 3.00 -1.26 -5.07 118.16 117.70 1jjg n LYS 5 Ca 0.31 -4.48 0.00 0.00 -0.00 0.00 0.00 58.31 54.14 1jjg n LYS 5 Cb 0.36 -2.28 0.00 0.00 0.00 0.00 0.00 35.03 33.11 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.40 177.05 1jjg n PRO 6 N 1.93 0.77 -3.26 1.64 -0.04 -1.26 -5.09 135.00 129.69 1jjg n PRO 6 Ca 0.20 0.00 -0.05 0.00 -0.04 0.00 0.00 63.50 63.61 1jjg n PRO 6 Cb 0.35 0.00 -0.04 0.00 -0.04 0.00 0.00 33.50 33.78 1jjg n PRO 6 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1jjg s SER 7 N -1.10 -0.44 -0.30 3.54 0.01 -1.26 -5.01 113.70 109.13 1jjg s SER 7 Ca 0.00 -0.72 -0.02 0.00 1.31 0.00 0.00 55.95 56.52 1jjg s SER 7 Cb 0.00 1.43 0.13 0.00 0.21 0.00 0.00 66.02 67.79 1jjg s SER 7 CO 0.00 -0.26 2.30 -0.24 0.41 0.00 0.00 173.24 175.45 1jjg n SER 8 N 4.77 6.29 -3.56 2.44 2.88 -1.26 -4.84 113.62 120.34 1jjg n SER 8 Ca 0.08 -3.00 -0.09 0.00 -1.33 0.00 0.00 58.87 54.53 1jjg n SER 8 Cb 0.52 -1.13 -0.04 0.00 -0.75 0.00 0.00 64.21 62.81 1jjg n SER 8 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jjg s ARG 9 N -1.45 0.59 -1.17 -1.46 3.03 -1.26 -5.08 118.95 112.16 1jjg s ARG 9 Ca 0.37 -0.03 -0.21 0.00 2.03 0.00 0.00 55.73 57.89 1jjg s ARG 9 Cb 0.26 0.28 0.03 0.00 -1.03 0.00 0.00 34.95 34.49 1jjg s ARG 9 CO -0.05 -0.22 1.69 -1.25 -1.13 0.00 0.00 175.30 174.34 1jjg s PRO 10 N -1.91 3.57 -0.41 3.89 0.04 -1.26 -4.83 135.00 134.09 1jjg s PRO 10 Ca 0.02 -1.49 0.03 0.00 0.04 0.00 0.00 61.00 59.60 1jjg s PRO 10 Cb -0.01 -5.41 0.17 0.00 0.04 0.00 0.00 34.50 29.29 1jjg s PRO 10 CO -0.03 -2.55 0.32 0.50 0.04 0.00 0.00 177.00 175.28 1jjg s ARG 11 N 4.96 0.89 0.16 4.56 3.00 -1.26 -5.11 118.95 126.15 1jjg s ARG 11 Ca 0.55 -2.02 -0.30 0.00 -1.00 0.00 0.00 55.73 52.95 1jjg s ARG 11 Cb 0.01 -1.46 -0.07 0.00 0.00 0.00 0.00 34.95 33.43 1jjg s ARG 11 CO 0.02 -1.36 1.02 -1.25 0.00 0.00 0.00 175.30 173.74 1jjg s PRO 12 N 0.18 4.67 -0.74 5.12 0.04 -1.26 -5.01 135.00 138.00 1jjg s PRO 12 Ca 0.30 1.59 0.04 0.00 0.04 0.00 0.00 61.00 62.97 1jjg s PRO 12 Cb -0.01 -3.31 0.18 0.00 0.04 0.00 0.00 34.50 31.40 1jjg s PRO 12 CO -0.16 0.20 0.56 2.89 0.04 0.00 0.00 177.00 180.52 1jjg n ARG 13 N 2.37 2.01 0.00 4.56 1.85 -1.26 -4.80 116.66 121.38 1jjg n ARG 13 Ca 0.02 -4.50 0.00 0.00 -1.00 0.00 0.00 57.85 52.36 1jjg n ARG 13 Cb 0.47 -2.31 0.00 0.00 -1.05 0.00 0.00 32.46 29.57 1jjg n ARG 13 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 1jjg n LYS 14 N 1.96 0.00 -0.21 2.89 0.00 -1.26 -5.00 118.16 116.53 1jjg n LYS 14 Ca 0.21 0.00 0.03 0.00 0.00 0.00 0.00 58.31 58.55 1jjg n LYS 14 Cb 0.35 0.00 0.12 0.00 0.00 0.00 0.00 35.03 35.51 1jjg n LYS 14 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1jjg n ASN 15 N 0.00 1.96 -3.22 3.14 4.13 -1.26 -4.86 115.26 115.15 1jjg n ASN 15 Ca 0.00 -2.16 -0.22 0.00 1.68 0.00 0.00 54.58 53.88 1jjg n ASN 15 Cb 0.00 -0.37 0.07 0.00 -1.54 0.00 0.00 39.78 37.93 1jjg n ASN 15 CO 0.00 0.00 0.00 0.29 0.28 0.00 0.00 177.26 177.83 1jjg n LYS 16 N 0.21 -6.81 -2.19 3.52 5.02 -1.26 -4.87 118.16 111.78 1jjg n LYS 16 Ca 0.09 0.77 -0.43 0.00 -2.02 0.00 0.00 58.31 56.72 1jjg n LYS 16 Cb 0.39 -5.57 0.00 0.00 -0.02 0.00 0.00 35.03 29.83 1jjg n LYS 16 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1jjg n ASN 17 N -2.53 4.46 -3.53 4.39 2.85 -1.26 -4.78 115.26 114.86 1jjg n ASN 17 Ca -0.01 -2.89 -0.28 0.00 -0.11 0.00 0.00 54.58 51.29 1jjg n ASN 17 Cb 0.56 -1.70 -0.11 0.00 1.24 0.00 0.00 39.78 39.77 1jjg n ASN 17 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1jjg s ILE 18 N 3.58 0.74 -0.53 -1.44 1.01 -1.26 -4.94 121.20 118.36 1jjg s ILE 18 Ca 0.50 -2.51 0.26 0.00 0.00 0.00 0.00 60.65 58.90 1jjg s ILE 18 Cb 0.09 -1.52 0.30 0.00 0.01 0.00 0.00 42.46 41.34 1jjg s ILE 18 CO -0.00 -1.07 1.75 0.50 0.00 0.00 0.00 174.94 176.11 1jjg h LYS 19 N 6.24 0.00 -2.11 2.79 1.63 -2.03 -3.29 116.57 119.80 1jjg h LYS 19 Ca 0.14 0.00 -0.70 0.00 -0.85 0.00 0.00 60.65 59.24 1jjg h LYS 19 Cb 0.92 0.00 -0.34 0.00 -0.60 0.00 0.00 32.23 32.21 1jjg h LYS 19 CO 0.39 0.00 0.28 0.28 -3.45 0.00 0.00 179.45 176.95 1jjg n VAL 20 N -2.55 4.19 -3.67 2.00 0.31 -1.26 -4.99 118.33 112.36 1jjg n VAL 20 Ca 0.04 -5.40 0.00 0.00 -0.01 0.00 0.00 64.34 58.97 1jjg n VAL 20 Cb 0.41 -1.41 0.00 0.00 -0.91 0.00 0.00 33.84 31.93 1jjg n VAL 20 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 1jjg n ASN 21 N -0.27 1.55 -0.61 4.52 5.15 -1.24 -5.09 115.26 119.26 1jjg n ASN 21 Ca 0.42 -0.67 0.00 0.00 -0.60 0.00 0.00 54.58 53.73 1jjg n ASN 21 Cb 0.35 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.60 1jjg n ASN 21 CO 0.00 0.00 0.00 0.41 1.40 0.00 0.00 177.26 179.07 1jjg n THR 22 N 0.00 -1.73 -0.03 -0.44 -1.04 -1.26 -4.98 114.28 104.80 1jjg n THR 22 Ca 0.00 0.71 -0.03 0.00 -2.04 0.00 0.00 64.05 62.69 1jjg n THR 22 Cb 0.00 -1.08 -0.01 0.00 -1.82 0.00 0.00 70.33 67.42 1jjg n THR 22 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jjg n TYR 23 N -1.55 0.00 -3.53 -1.42 4.19 -1.26 -4.98 117.16 108.61 1jjg n TYR 23 Ca 0.00 0.00 -0.35 0.00 3.31 0.00 0.00 57.90 60.86 1jjg n TYR 23 Cb 0.11 -0.16 -0.06 0.00 0.49 0.00 0.00 39.34 39.72 1jjg n TYR 23 CO 0.00 0.00 0.00 1.03 0.91 0.00 0.00 176.86 178.80 1jjg s ARG 24 N -1.64 3.81 0.35 2.98 0.52 -1.26 -5.06 118.95 118.66 1jjg s ARG 24 Ca -0.09 0.25 -0.26 0.00 -0.52 0.00 0.00 55.73 55.11 1jjg s ARG 24 Cb 0.01 -3.01 -0.09 0.00 0.52 0.00 0.00 34.95 32.38 1jjg s ARG 24 CO 0.14 0.56 1.02 -0.08 0.02 0.00 0.00 175.30 176.96 1jjg s THR 25 N -1.38 3.84 0.03 0.02 -1.32 -1.26 -5.04 115.64 110.53 1jjg s THR 25 Ca 0.33 1.52 -0.01 0.00 -1.21 0.00 0.00 61.69 62.32 1jjg s THR 25 Cb -0.14 -3.84 -0.04 0.00 -1.51 0.00 0.00 72.50 66.97 1jjg s THR 25 CO 0.18 0.11 0.17 -0.94 -2.21 0.00 0.00 174.62 171.93 1jjg s SER 26 N -1.47 6.18 -0.30 8.08 1.04 -1.26 -5.02 113.70 120.95 1jjg s SER 26 Ca 0.53 0.25 0.18 0.00 0.48 0.00 0.00 55.95 57.40 1jjg s SER 26 Cb -0.23 -1.88 0.47 0.00 0.10 0.00 0.00 66.02 64.48 1jjg s SER 26 CO 0.29 0.22 1.19 0.00 0.98 0.00 0.00 173.24 175.92 1jjg n ALA 27 N 0.66 2.70 -0.91 5.32 0.00 -1.26 -5.13 120.51 121.89 1jjg n ALA 27 Ca -0.09 -2.32 0.00 0.00 0.00 0.00 0.00 53.44 51.03 1jjg n ALA 27 Cb 0.52 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 19.08 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 -0.69 0.00 -1.55 0.00 2.81 -1.26 -3.47 117.12 112.96 1jjg n MET 28 Ca 0.01 0.00 -0.29 0.00 -1.81 0.00 0.00 57.70 55.61 1jjg n MET 28 Cb 0.83 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 33.30 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 -2.67 6.70 -1.40 7.83 9.92 -1.26 -4.93 116.55 130.73 1jjg n ASP 29 Ca 0.00 -3.33 0.00 0.00 -0.53 0.00 0.00 54.79 50.93 1jjg n ASP 29 Cb 0.00 -1.19 0.00 0.00 -0.64 0.00 0.00 41.12 39.29 1jjg n ASP 29 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1jjg n LEU 30 N 0.56 -5.33 -4.78 0.64 7.99 -1.23 -4.81 117.00 110.03 1jjg n LEU 30 Ca 0.49 2.44 -0.37 0.00 -0.01 0.00 0.00 56.01 58.57 1jjg n LEU 30 Cb 0.49 -2.11 -0.06 0.00 -0.11 0.00 0.00 43.42 41.63 1jjg n LEU 30 CO 0.37 -0.49 0.63 -0.94 -1.51 0.00 0.00 177.39 175.45 1jjg s SER 31 N -1.73 7.35 -0.14 -1.43 1.04 -1.26 -4.84 113.70 112.69 1jjg s SER 31 Ca 0.00 1.82 -0.29 0.00 0.48 0.00 0.00 55.95 57.96 1jjg s SER 31 Cb 0.00 -2.57 -0.01 0.00 0.10 0.00 0.00 66.02 63.54 1jjg s SER 31 CO 0.00 -0.04 1.10 -2.16 0.98 0.00 0.00 173.24 173.12 1jjg s PRO 32 N -1.95 4.33 0.00 4.02 0.04 -1.26 -4.00 135.00 136.17 1jjg s PRO 32 Ca 0.49 1.48 0.00 0.00 0.04 0.00 0.00 61.00 63.01 1jjg s PRO 32 Cb -0.19 -3.61 0.00 0.00 0.04 0.00 0.00 34.50 30.74 1jjg s PRO 32 CO 0.24 -0.50 0.00 0.41 0.04 0.00 0.00 177.00 177.19 1jjg n GLY 33 N 3.30 1.98 3.84 0.56 0.00 -0.27 -5.00 105.19 109.60 1jjg n GLY 33 Ca 0.11 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.00 5.23 -0.07 1.61 0.01 -1.26 -4.82 113.70 112.41 1jjg s SER 34 Ca 0.00 -0.52 -0.01 0.00 1.31 0.00 0.00 55.95 56.73 1jjg s SER 34 Cb 0.00 -0.95 -0.03 0.00 0.21 0.00 0.00 66.02 65.25 1jjg s SER 34 CO 0.00 -0.35 -0.02 0.68 0.41 0.00 0.00 173.24 173.95 1jjg s VAL 35 N -2.32 4.08 0.24 3.43 -7.23 -1.26 -1.25 120.40 116.09 1jjg s VAL 35 Ca 0.41 -0.35 -0.18 0.00 -1.81 0.00 0.00 61.98 60.05 1jjg s VAL 35 Cb -0.05 -2.71 0.02 0.00 0.56 0.00 0.00 36.38 34.20 1jjg s VAL 35 CO 0.26 0.59 0.58 -1.00 -0.31 0.00 0.00 175.10 175.22 1jjg s HIS 36 N -0.87 -0.01 -0.06 2.82 3.76 -0.69 -4.99 115.29 115.26 1jjg s HIS 36 Ca 0.13 -0.37 -0.04 0.00 -0.15 0.00 0.00 55.06 54.63 1jjg s HIS 36 Cb -0.11 0.45 -0.04 0.00 1.11 0.00 0.00 32.58 33.99 1jjg s HIS 36 CO 0.02 -1.05 0.14 -1.83 -0.85 0.00 0.00 174.74 171.17 1jjg s GLU 37 N -3.93 3.36 0.33 1.40 -1.05 -1.26 -1.12 118.70 116.43 1jjg s GLU 37 Ca 0.13 -0.27 -0.11 0.00 -0.15 0.00 0.00 54.97 54.57 1jjg s GLU 37 Cb -0.03 -3.08 0.02 0.00 -0.44 0.00 0.00 34.13 30.60 1jjg s GLU 37 CO 0.04 0.71 0.60 0.20 0.95 0.00 0.00 175.26 177.76 1jjg s GLY 38 N -1.49 0.76 0.16 -3.83 0.00 -0.61 -4.92 107.32 97.39 1jjg s GLY 38 Ca 0.21 -1.01 -0.00 0.00 0.00 0.00 0.00 44.72 43.92 1jjg s GLY 38 CO 0.11 -0.61 0.34 -0.42 0.00 0.00 0.00 173.10 172.52 1jjg s ILE 39 N -3.15 5.26 0.01 0.90 1.09 -0.83 -1.89 121.20 122.58 1jjg s ILE 39 Ca 0.22 -0.42 0.00 0.00 -1.10 0.00 0.00 60.65 59.35 1jjg s ILE 39 Cb -0.02 -3.71 -0.04 0.00 -1.06 0.00 0.00 42.46 37.63 1jjg s ILE 39 CO 0.13 -0.09 0.08 -0.69 -0.10 0.00 0.00 174.94 174.28 1jjg s VAL 40 N -1.77 4.73 0.13 2.92 1.01 -0.73 -1.99 120.40 124.70 1jjg s VAL 40 Ca 0.37 -0.45 -0.00 0.00 0.00 0.00 0.00 61.98 61.90 1jjg s VAL 40 Cb -0.11 -3.18 0.00 0.00 0.00 0.00 0.00 36.38 33.09 1jjg s VAL 40 CO 0.28 0.32 0.16 0.00 0.00 0.00 0.00 175.10 175.86 1jjg n TYR 41 N 1.07 -0.70 -4.13 5.22 9.36 0.66 0.35 117.16 128.99 1jjg n TYR 41 Ca -0.12 -0.88 -0.15 0.00 3.32 0.00 0.00 57.90 60.07 1jjg n TYR 41 Cb 0.52 0.18 -0.12 0.00 -0.63 0.00 0.00 39.34 39.29 1jjg n TYR 41 CO 0.00 0.00 0.00 0.12 0.22 0.00 0.00 176.86 177.20 1jjg s PHE 42 N -3.92 0.71 -0.30 2.98 5.36 -1.26 -2.07 117.98 119.48 1jjg s PHE 42 Ca 0.11 -0.37 -0.25 0.00 -0.96 0.00 0.00 56.93 55.46 1jjg s PHE 42 Cb -0.00 -0.43 0.19 0.00 -0.34 0.00 0.00 43.02 42.44 1jjg s PHE 42 CO 0.08 -0.04 1.42 0.21 -1.46 0.00 0.00 175.22 175.42 1jjg s LYS 43 N -1.14 0.09 -1.51 10.12 2.20 -1.20 -4.79 119.74 123.51 1jjg s LYS 43 Ca -0.05 0.10 0.00 0.00 -0.36 0.00 0.00 55.97 55.66 1jjg s LYS 43 Cb -0.08 0.04 0.00 0.00 -1.51 0.00 0.00 37.83 36.29 1jjg s LYS 43 CO 0.00 -0.01 0.00 -0.25 -0.36 0.00 0.00 175.35 174.73 1jjg n ASP 44 N 1.56 -4.99 0.00 1.43 9.92 -1.26 -1.48 116.55 121.72 1jjg n ASP 44 Ca -0.10 0.35 0.00 0.00 -0.53 0.00 0.00 54.79 54.51 1jjg n ASP 44 Cb 0.57 -4.09 0.00 0.00 -0.64 0.00 0.00 41.12 36.96 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jjg n GLY 45 N -0.06 2.40 0.00 0.44 0.00 -1.26 -4.97 105.19 101.75 1jjg n GLY 45 Ca -0.14 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.74 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 -4.48 -0.61 -5.35 -0.55 -5.08 119.36 103.29 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 0.00 -0.58 -0.10 0.00 -1.74 0.00 0.00 39.64 37.22 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 0.00 2.32 -0.10 4.28 0.40 -0.83 -3.21 117.98 120.85 1jjg s PHE 47 Ca 0.00 -0.36 -0.01 0.00 -0.60 0.00 0.00 56.93 55.96 1jjg s PHE 47 Cb 0.00 -1.08 0.02 0.00 0.51 0.00 0.00 43.02 42.48 1jjg s PHE 47 CO 0.00 0.69 -0.06 0.21 0.70 0.00 0.00 175.22 176.76 1jjg s LYS 48 N -3.54 1.31 -0.22 0.44 2.20 -0.88 -1.09 119.74 117.96 1jjg s LYS 48 Ca 0.31 -0.17 -0.10 0.00 -0.36 0.00 0.00 55.97 55.64 1jjg s LYS 48 Cb -0.03 -1.43 -0.05 0.00 -1.51 0.00 0.00 37.83 34.81 1jjg s LYS 48 CO 0.15 -0.26 0.13 0.08 -0.36 0.00 0.00 175.35 175.10 1jjg s VAL 49 N 1.71 5.24 -0.10 4.02 1.01 0.48 -0.24 120.40 132.52 1jjg s VAL 49 Ca 0.04 0.14 -0.03 0.00 0.00 0.00 0.00 61.98 62.12 1jjg s VAL 49 Cb -0.13 -3.42 -0.03 0.00 0.00 0.00 0.00 36.38 32.80 1jjg s VAL 49 CO -0.07 0.39 0.04 -0.60 0.00 0.00 0.00 175.10 174.85 1jjg s ARG 50 N 0.79 3.12 -1.03 2.72 6.06 -0.84 -0.81 118.95 128.97 1jjg s ARG 50 Ca 0.07 -0.34 -0.04 0.00 -2.50 0.00 0.00 55.73 52.92 1jjg s ARG 50 Cb -0.13 -2.90 0.29 0.00 0.06 0.00 0.00 34.95 32.27 1jjg s ARG 50 CO 0.02 0.71 1.26 1.28 -2.50 0.00 0.00 175.30 176.07 1jjg n LEU 51 N 2.15 5.76 -4.34 -0.88 4.32 -0.85 -1.97 117.00 121.19 1jjg n LEU 51 Ca -0.19 -5.19 -0.31 0.00 -0.02 0.00 0.00 56.01 50.29 1jjg n LEU 51 Cb 0.54 -1.24 0.19 0.00 -1.62 0.00 0.00 43.42 41.29 1jjg n LEU 51 CO 0.29 1.64 -0.25 -0.11 -1.22 0.00 0.00 177.39 177.74 1jjg n LEU 52 N 1.66 -1.90 0.00 2.23 0.00 -1.26 -2.98 117.00 114.75 1jjg n LEU 52 Ca 0.26 -0.09 0.00 0.00 0.00 0.00 0.00 56.01 56.17 1jjg n LEU 52 Cb 0.36 -1.05 0.00 0.00 0.00 0.00 0.00 43.42 42.72 1jjg n LEU 52 CO 0.60 -3.17 0.00 0.61 0.00 0.00 0.00 177.39 175.43 1jjg n GLY 53 N 1.74 2.25 0.07 -3.96 0.00 -1.26 -4.61 105.19 99.42 1jjg n GLY 53 Ca 0.02 -0.28 -0.03 0.00 0.00 0.00 0.00 46.02 45.73 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 0.20 -2.07 1.61 4.19 -1.16 -4.96 117.16 114.98 1jjg n TYR 54 Ca 0.00 0.07 -0.16 0.00 3.31 0.00 0.00 57.90 61.12 1jjg n TYR 54 Cb 0.00 -0.89 -0.03 0.00 0.49 0.00 0.00 39.34 38.91 1jjg n TYR 54 CO 0.00 0.00 0.00 0.39 0.91 0.00 0.00 176.86 178.16 1jjg n GLU 55 N -2.66 -1.77 -0.79 2.98 1.02 -1.25 -4.66 120.64 113.51 1jjg n GLU 55 Ca -0.21 0.81 -0.04 0.00 -0.02 0.00 0.00 57.16 57.70 1jjg n GLU 55 Cb 0.95 -5.31 -0.04 0.00 -0.02 0.00 0.00 31.44 27.01 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 -0.66 0.69 2.75 0.62 0.00 -1.26 -5.06 105.19 102.25 1jjg n GLY 56 Ca -0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.55 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 0.00 1.85 -0.42 1.61 3.76 -1.26 -4.65 115.29 116.17 1jjg s HIS 57 Ca 0.00 -1.88 -0.12 0.00 -0.15 0.00 0.00 55.06 52.91 1jjg s HIS 57 Cb 0.00 -1.80 0.05 0.00 1.11 0.00 0.00 32.58 31.95 1jjg s HIS 57 CO 0.00 -0.87 0.28 -2.00 -0.85 0.00 0.00 174.74 171.30 1jjg s GLU 58 N 1.45 2.82 0.24 1.40 2.12 -0.27 -2.00 118.70 124.46 1jjg s GLU 58 Ca 0.11 -1.25 0.07 0.00 0.36 0.00 0.00 54.97 54.26 1jjg s GLU 58 Cb -0.18 -3.88 -0.04 0.00 0.26 0.00 0.00 34.13 30.29 1jjg s GLU 58 CO -0.22 -0.86 0.13 0.00 -0.54 0.00 0.00 175.26 173.77 1jjg s ILE 60 N -2.08 1.25 -0.17 0.00 -4.36 -0.50 -0.39 121.20 114.95 1jjg s ILE 60 Ca 0.32 -0.65 -0.11 0.00 -0.26 0.00 0.00 60.65 59.95 1jjg s ILE 60 Cb -0.08 -1.06 -0.05 0.00 1.25 0.00 0.00 42.46 42.52 1jjg s ILE 60 CO 0.23 0.36 0.19 -0.22 0.24 0.00 0.00 174.94 175.74 1jjg s LEU 61 N -0.15 4.25 0.00 0.37 2.96 -0.25 -0.35 118.68 125.51 1jjg s LEU 61 Ca 0.01 0.36 0.00 0.00 -0.22 0.00 0.00 54.13 54.29 1jjg s LEU 61 Cb -0.08 -2.19 0.00 0.00 0.50 0.00 0.00 46.19 44.42 1jjg s LEU 61 CO 0.01 0.19 0.00 -0.11 -1.32 0.00 0.00 176.35 175.11 1jjg n LEU 62 N 3.30 0.00 -0.14 -0.68 7.94 -0.96 -1.96 117.00 124.50 1jjg n LEU 62 Ca -0.15 0.00 -0.05 0.00 -1.11 0.00 0.00 56.01 54.70 1jjg n LEU 62 Cb 0.52 0.00 0.01 0.00 0.53 0.00 0.00 43.42 44.49 1jjg n LEU 62 CO 0.37 0.00 0.70 0.44 -1.11 0.00 0.00 177.39 177.79 1jjg h ASP 63 N 0.00 -0.77 -0.97 1.96 5.19 -1.82 -2.50 116.42 117.50 1jjg h ASP 63 Ca 0.00 0.17 -0.57 0.00 -0.62 0.00 0.00 57.03 56.02 1jjg h ASP 63 Cb 0.00 0.41 -0.42 0.00 0.18 0.00 0.00 39.33 39.50 1jjg h ASP 63 CO 0.00 -0.25 -0.75 -1.22 -3.12 0.00 0.00 179.24 173.90 1jjg n TYR 64 N -5.40 2.94 0.00 4.55 4.01 -1.26 -4.89 117.16 117.11 1jjg n TYR 64 Ca 0.03 -2.48 0.00 0.00 -0.16 0.00 0.00 57.90 55.29 1jjg n TYR 64 Cb 0.31 -0.30 0.00 0.00 -0.31 0.00 0.00 39.34 39.04 1jjg n TYR 64 CO 0.00 0.00 0.00 -0.11 -0.46 0.00 0.00 176.86 176.29 1jjg n LEU 65 N -0.65 0.00 0.00 7.72 7.94 -0.94 -3.53 117.00 127.54 1jjg n LEU 65 Ca 0.43 0.35 0.00 0.00 -1.11 0.00 0.00 56.01 55.68 1jjg n LEU 65 Cb 0.87 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.82 1jjg n LEU 65 CO 0.39 0.00 0.00 -0.46 -1.11 0.00 0.00 177.39 176.21 1jjg n ASN 66 N -0.42 0.00 -4.86 1.96 6.94 -1.26 -4.90 115.26 112.72 1jjg n ASN 66 Ca 0.00 0.00 -0.25 0.00 -0.02 0.00 0.00 54.58 54.31 1jjg n ASN 66 Cb 0.00 0.00 -0.04 0.00 -2.36 0.00 0.00 39.78 37.38 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 1jjg s TYR 67 N -1.01 3.25 -0.20 -2.53 1.51 -1.26 -4.99 117.35 112.12 1jjg s TYR 67 Ca 0.00 -0.01 -0.03 0.00 -1.01 0.00 0.00 57.07 56.02 1jjg s TYR 67 Cb 0.00 -1.53 -0.02 0.00 -0.11 0.00 0.00 41.96 40.30 1jjg s TYR 67 CO 0.00 0.51 2.76 0.54 -1.11 0.00 0.00 175.55 178.25 1jjg n ARG 68 N -0.69 1.90 -1.62 -0.62 1.74 -1.26 -4.95 116.66 111.15 1jjg n ARG 68 Ca -0.08 -1.34 -0.42 0.00 -0.77 0.00 0.00 57.85 55.24 1jjg n ARG 68 Cb 0.55 -1.79 0.01 0.00 -1.02 0.00 0.00 32.46 30.21 1jjg n ARG 68 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1jjg n GLN 69 N 1.40 1.47 -2.55 5.56 6.02 -1.26 -4.83 117.38 123.19 1jjg n GLN 69 Ca 0.34 0.53 -0.43 0.00 -0.01 0.00 0.00 57.00 57.43 1jjg n GLN 69 Cb 0.67 -2.08 0.00 0.00 1.02 0.00 0.00 30.24 29.85 1jjg n GLN 69 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1jjg n ASP 70 N 0.59 4.89 -3.65 1.08 9.92 -1.26 -4.85 116.55 123.27 1jjg n ASP 70 Ca 0.09 -2.94 -0.03 0.00 -0.53 0.00 0.00 54.79 51.39 1jjg n ASP 70 Cb 0.38 -1.68 -0.05 0.00 -0.64 0.00 0.00 41.12 39.13 1jjg n ASP 70 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 1jjg s THR 71 N 3.20 -0.76 0.45 -3.53 2.01 -1.26 -5.02 115.64 110.73 1jjg s THR 71 Ca 0.49 0.01 0.12 0.00 0.31 0.00 0.00 61.69 62.62 1jjg s THR 71 Cb 0.04 -0.99 0.29 0.00 0.01 0.00 0.00 72.50 71.85 1jjg s THR 71 CO 0.04 0.00 2.06 0.25 -0.69 0.00 0.00 174.62 176.27 1jjg h LEU 72 N 7.78 0.30 -2.50 4.42 6.46 -2.03 -3.47 115.31 126.27 1jjg h LEU 72 Ca -0.21 -0.00 -0.07 0.00 -0.12 0.00 0.00 57.88 57.48 1jjg h LEU 72 Cb 1.13 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.99 1jjg h LEU 72 CO 0.12 0.21 -0.65 0.47 -0.62 0.00 0.00 178.44 177.96 1jjg n ASP 73 N -4.48 -7.54 -0.06 1.25 9.92 -1.26 -4.81 116.55 109.56 1jjg n ASP 73 Ca 0.04 0.46 -0.07 0.00 -0.53 0.00 0.00 54.79 54.69 1jjg n ASP 73 Cb 0.19 -4.73 0.10 0.00 -0.64 0.00 0.00 41.12 36.04 1jjg n ASP 73 CO 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 177.20 177.24 1jjg h ARG 74 N 2.08 0.70 -0.41 -1.24 2.43 -2.01 -3.04 114.38 112.90 1jjg h ARG 74 Ca -0.10 -0.30 0.07 0.00 -0.81 0.00 0.00 59.98 58.84 1jjg h ARG 74 Cb 1.03 -0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 30.49 1jjg h ARG 74 CO 0.20 0.89 0.07 1.25 -1.51 0.00 0.00 179.97 180.87 1jjg h LEU 75 N 0.60 -0.02 -2.10 3.80 5.85 -2.02 0.12 115.31 121.55 1jjg h LEU 75 Ca 0.08 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.86 1jjg h LEU 75 Cb 0.77 0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.90 1jjg h LEU 75 CO 0.06 0.03 -0.07 0.50 -0.34 0.00 0.00 178.44 178.62 1jjg h LYS 76 N 0.19 0.00 -0.25 1.25 3.11 -1.88 -2.08 116.57 116.92 1jjg h LYS 76 Ca 0.20 0.00 0.05 0.00 -2.81 0.00 0.00 60.65 58.08 1jjg h LYS 76 Cb 0.25 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.43 1jjg h LYS 76 CO -0.27 0.07 -0.04 1.49 -2.81 0.00 0.00 179.45 177.88 1jjg h GLU 77 N 0.00 0.02 0.00 1.90 4.81 -0.64 -0.73 114.58 119.94 1jjg h GLU 77 Ca -0.00 -0.00 -0.17 0.00 -0.13 0.00 0.00 59.36 59.05 1jjg h GLU 77 Cb 0.15 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.50 1jjg h GLU 77 CO 0.01 0.02 -0.83 -0.09 -0.73 0.00 0.00 179.01 177.38 1jjg h ARG 78 N 0.02 0.00 0.00 1.92 2.43 -1.40 -3.15 114.38 114.20 1jjg h ARG 78 Ca 0.12 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.25 1jjg h ARG 78 Cb 0.17 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.72 1jjg h ARG 78 CO -0.24 0.83 -0.18 1.25 -1.51 0.00 0.00 179.97 180.13 1jjg h LEU 79 N 0.00 0.00 -9.25 3.80 5.85 -0.69 -3.44 115.31 111.58 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 1.51 0.00 0.24 0.00 0.37 0.00 0.00 40.66 42.78 1jjg h LEU 79 CO 0.11 0.18 -1.86 0.52 -0.34 0.00 0.00 178.44 177.04 1jjg n VAL 80 N -4.33 0.00 0.00 1.05 0.31 -0.35 -2.09 118.33 112.92 1jjg n VAL 80 Ca -0.02 -0.23 0.00 0.00 -0.01 0.00 0.00 64.34 64.08 1jjg n VAL 80 Cb 0.24 -0.21 0.00 0.00 -0.91 0.00 0.00 33.84 32.96 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 2.92 1.71 2.54 2.92 0.00 0.15 -4.94 105.19 110.50 1jjg n GLY 81 Ca -0.00 -0.21 -0.31 0.00 0.00 0.00 0.00 46.02 45.50 1jjg n GLY 81 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1jjg n ARG 82 N 0.00 0.00 -3.82 1.61 3.00 -0.89 -2.34 116.66 114.21 1jjg n ARG 82 Ca 0.00 0.00 -0.36 0.00 -0.00 0.00 0.00 57.85 57.49 1jjg n ARG 82 Cb 0.00 -0.78 -0.06 0.00 0.00 0.00 0.00 32.46 31.63 1jjg n ARG 82 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1jjg s VAL 83 N -1.54 5.40 0.24 5.15 1.01 -1.26 -1.77 120.40 127.63 1jjg s VAL 83 Ca 0.45 0.16 -0.10 0.00 0.00 0.00 0.00 61.98 62.49 1jjg s VAL 83 Cb -0.40 -3.50 -0.01 0.00 0.00 0.00 0.00 36.38 32.47 1jjg s VAL 83 CO 0.51 0.48 0.41 0.27 0.00 0.00 0.00 175.10 176.77 1jjg s ILE 84 N -1.18 0.00 -0.38 2.22 -0.00 -0.79 -4.94 121.20 116.13 1jjg s ILE 84 Ca 0.22 -1.54 -0.15 0.00 -0.00 0.00 0.00 60.65 59.18 1jjg s ILE 84 Cb -0.13 -2.29 0.00 0.00 -0.00 0.00 0.00 42.46 40.05 1jjg s ILE 84 CO 0.11 0.00 0.31 -0.54 -0.00 0.00 0.00 174.94 174.82 1jjg s LYS 85 N -4.00 3.24 0.48 0.37 -0.14 -1.26 -1.58 119.74 116.85 1jjg s LYS 85 Ca 0.26 -0.79 0.04 0.00 -1.36 0.00 0.00 55.97 54.13 1jjg s LYS 85 Cb 0.01 -3.90 -0.02 0.00 -1.68 0.00 0.00 37.83 32.24 1jjg s LYS 85 CO 0.10 -0.63 0.12 0.95 -0.76 0.00 0.00 175.35 175.13 1jjg s THR 86 N 1.79 1.65 0.27 2.17 -4.23 -0.28 -4.72 115.64 112.31 1jjg s THR 86 Ca 0.07 -1.83 0.06 0.00 -1.18 0.00 0.00 61.69 58.81 1jjg s THR 86 Cb -0.18 -2.48 -0.03 0.00 1.34 0.00 0.00 72.50 71.15 1jjg s THR 86 CO 0.11 0.00 0.33 -0.13 -0.54 0.00 0.00 174.62 174.39 1jjg s ARG 87 N -3.94 3.17 -0.22 3.99 3.00 -0.91 -1.70 118.95 122.34 1jjg s ARG 87 Ca 0.24 -0.94 -0.14 0.00 0.00 0.00 0.00 55.73 54.89 1jjg s ARG 87 Cb 0.03 -2.75 -0.04 0.00 0.00 0.00 0.00 34.95 32.19 1jjg s ARG 87 CO 0.13 0.32 0.30 0.08 0.00 0.00 0.00 175.30 176.13 1jjg s VAL 88 N -2.09 5.26 -0.03 3.52 1.01 -0.38 -2.49 120.40 125.20 1jjg s VAL 88 Ca 0.37 0.47 -0.07 0.00 0.00 0.00 0.00 61.98 62.74 1jjg s VAL 88 Cb -0.08 -3.63 -0.29 0.00 0.00 0.00 0.00 36.38 32.37 1jjg s VAL 88 CO 0.28 0.28 0.73 0.58 0.00 0.00 0.00 175.10 176.97 1jjg h VAL 89 N 5.06 1.00 0.00 2.92 2.07 -1.72 -0.71 116.25 124.87 1jjg h VAL 89 Ca -0.36 -2.61 0.00 0.00 0.82 0.00 0.00 66.70 64.54 1jjg h VAL 89 Cb 1.17 2.75 0.00 0.00 -1.52 0.00 0.00 31.29 33.68 1jjg h VAL 89 CO 0.68 0.83 0.00 -1.14 0.02 0.00 0.00 177.57 177.97 1jjg n ARG 90 N -3.52 0.00 -3.61 1.57 0.63 -1.24 -4.71 116.66 105.78 1jjg n ARG 90 Ca -0.22 0.00 -0.37 0.00 -0.92 0.00 0.00 57.85 56.34 1jjg n ARG 90 Cb 1.06 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.88 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 3.59 -0.02 5.13 0.00 -1.26 -2.03 121.76 127.16 1jjg s ALA 91 Ca 0.00 -0.90 0.05 0.00 0.00 0.00 0.00 51.96 51.11 1jjg s ALA 91 Cb 0.00 -2.40 -0.07 0.00 0.00 0.00 0.00 23.12 20.65 1jjg s ALA 91 CO 0.00 -0.30 0.08 -0.25 0.00 0.00 0.00 175.76 175.28 1jjg n ASP 92 N 4.52 3.86 0.00 0.00 8.00 -1.24 -4.92 116.55 126.77 1jjg n ASP 92 Ca -0.14 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.36 1jjg n ASP 92 Cb 0.52 1.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.62 1jjg n ASP 92 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjg n GLY 93 N 2.40 1.20 0.34 0.44 0.00 -1.26 -4.97 105.19 103.34 1jjg n GLY 93 Ca -0.03 0.11 0.11 0.00 0.00 0.00 0.00 46.02 46.21 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 0.30 -9.33 0.99 4.07 -1.92 -3.39 115.31 106.02 1jjg h LEU 94 Ca 0.00 0.00 -0.61 0.00 0.08 0.00 0.00 57.88 57.36 1jjg h LEU 94 Cb 0.00 -0.06 -0.11 0.00 1.08 0.00 0.00 40.66 41.57 1jjg h LEU 94 CO 0.00 0.19 -0.45 -0.31 -1.08 0.00 0.00 178.44 176.79 1jjg s TYR 95 N -5.32 3.45 0.09 1.13 1.51 -1.26 -1.11 117.35 115.85 1jjg s TYR 95 Ca -0.07 0.43 0.02 0.00 -1.01 0.00 0.00 57.07 56.44 1jjg s TYR 95 Cb 0.19 -2.17 -0.04 0.00 -0.11 0.00 0.00 41.96 39.83 1jjg s TYR 95 CO 0.73 0.34 -0.07 0.08 -1.11 0.00 0.00 175.55 175.53 1jjg s VAL 96 N 0.18 0.69 0.11 0.71 1.01 -0.67 -3.59 120.40 118.84 1jjg s VAL 96 Ca 0.11 -1.82 0.01 0.00 0.00 0.00 0.00 61.98 60.27 1jjg s VAL 96 Cb -0.12 -1.54 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1jjg s VAL 96 CO 0.00 -0.80 0.27 -0.62 0.00 0.00 0.00 175.10 173.95 1jjg s ASP 97 N -2.85 6.36 0.00 3.32 -1.08 -0.86 -1.41 116.67 120.16 1jjg s ASP 97 Ca 0.09 0.26 0.00 0.00 -0.52 0.00 0.00 52.55 52.38 1jjg s ASP 97 Cb 0.03 -1.95 -0.00 0.00 -1.46 0.00 0.00 42.92 39.54 1jjg s ASP 97 CO -0.04 0.10 -0.00 -0.22 0.52 0.00 0.00 175.17 175.53 1jjg s LEU 98 N -2.87 2.01 -0.14 -1.34 1.98 0.53 -1.98 118.68 116.86 1jjg s LEU 98 Ca 0.35 -0.02 0.00 0.00 -2.89 0.00 0.00 54.13 51.57 1jjg s LEU 98 Cb -0.12 0.00 0.02 0.00 0.66 0.00 0.00 46.19 46.76 1jjg s LEU 98 CO 0.28 -0.01 -0.12 0.00 -1.89 0.00 0.00 176.35 174.61 1jjg s ARG 99 N -0.06 2.06 0.83 1.98 1.70 -1.04 -2.27 118.95 122.14 1jjg s ARG 99 Ca -0.01 -0.47 -0.11 0.00 -0.47 0.00 0.00 55.73 54.67 1jjg s ARG 99 Cb -0.00 -1.96 0.09 0.00 -0.57 0.00 0.00 34.95 32.51 1jjg s ARG 99 CO -0.00 -0.25 1.09 0.50 -1.08 0.00 0.00 175.30 175.56 1jjg s ARG 100 N 1.55 1.81 0.78 3.89 3.52 -1.23 -2.15 118.95 127.12 1jjg s ARG 100 Ca 0.05 0.83 -0.10 0.00 -0.13 0.00 0.00 55.73 56.38 1jjg s ARG 100 Cb -0.13 -1.87 0.09 0.00 -1.56 0.00 0.00 34.95 31.48 1jjg s ARG 100 CO -0.10 -1.86 1.11 -0.59 -0.81 0.00 0.00 175.30 173.05 1jjg s PHE 101 N -3.01 2.70 0.00 5.12 -0.12 -1.26 -4.58 117.98 116.84 1jjg s PHE 101 Ca 0.62 0.51 0.00 0.00 -0.05 0.00 0.00 56.93 58.00 1jjg s PHE 101 Cb -0.16 -3.42 0.00 0.00 -0.63 0.00 0.00 43.02 38.81 1jjg s PHE 101 CO 0.56 -1.72 0.00 0.34 -0.05 0.00 0.00 175.22 174.35