#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 -2.54 -3.06 3.17 -1.04 -1.26 -4.89 114.28 104.65 1jjg n THR 2 Ca 0.00 -0.13 -0.44 0.00 -2.04 0.00 0.00 64.05 61.45 1jjg n THR 2 Cb 0.00 -3.00 -0.05 0.00 -1.82 0.00 0.00 70.33 65.46 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 -3.40 4.72 0.00 12.58 1.01 -1.26 -4.90 120.40 129.15 1jjg s VAL 3 Ca 0.51 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.95 1jjg s VAL 3 Cb -0.25 -4.44 0.00 0.00 0.00 0.00 0.00 36.38 31.68 1jjg s VAL 3 CO 0.83 -1.04 0.00 -0.38 0.00 0.00 0.00 175.10 174.51 1jjg n ILE 4 N 5.71 0.00 -2.81 2.22 5.41 -1.26 -4.98 119.36 123.65 1jjg n ILE 4 Ca -0.06 0.39 -0.07 0.00 1.00 0.00 0.00 62.75 64.01 1jjg n ILE 4 Cb 0.45 -1.37 0.01 0.00 -0.71 0.00 0.00 39.64 38.01 1jjg n ILE 4 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 1jjg n LYS 5 N -2.23 0.57 0.00 0.38 4.81 -1.26 -5.14 118.16 115.28 1jjg n LYS 5 Ca 0.00 -2.08 0.00 0.00 -0.87 0.00 0.00 58.31 55.36 1jjg n LYS 5 Cb 0.00 -1.48 0.00 0.00 0.02 0.00 0.00 35.03 33.57 1jjg n LYS 5 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 1jjg n PRO 6 N 2.62 0.78 -0.51 1.64 -0.04 -1.26 -5.02 135.00 133.21 1jjg n PRO 6 Ca 0.17 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.68 1jjg n PRO 6 Cb 0.57 0.00 0.09 0.00 -0.04 0.00 0.00 33.50 34.12 1jjg n PRO 6 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1jjg n SER 7 N -0.55 1.29 -4.93 3.54 3.41 -1.26 -5.06 113.62 110.07 1jjg n SER 7 Ca 0.00 -2.72 -0.26 0.00 -0.26 0.00 0.00 58.87 55.63 1jjg n SER 7 Cb 0.00 -0.35 -0.02 0.00 -0.26 0.00 0.00 64.21 63.57 1jjg n SER 7 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1jjg s SER 8 N -2.21 6.36 0.01 4.04 1.04 -1.26 -5.10 113.70 116.58 1jjg s SER 8 Ca 0.23 0.53 -0.20 0.00 0.48 0.00 0.00 55.95 56.99 1jjg s SER 8 Cb 0.22 -2.07 0.04 0.00 0.10 0.00 0.00 66.02 64.32 1jjg s SER 8 CO -0.03 -0.21 0.45 -0.13 0.98 0.00 0.00 173.24 174.30 1jjg s ARG 9 N -3.85 0.89 0.34 4.02 0.52 -1.26 -5.04 118.95 114.57 1jjg s ARG 9 Ca 0.41 -0.17 0.18 0.00 -0.52 0.00 0.00 55.73 55.63 1jjg s ARG 9 Cb -0.10 0.40 0.32 0.00 0.52 0.00 0.00 34.95 36.09 1jjg s ARG 9 CO 0.33 -0.29 1.57 -1.00 0.02 0.00 0.00 175.30 175.92 1jjg h PRO 10 N 3.23 0.00 -3.20 3.54 0.13 -2.06 -3.38 132.00 130.27 1jjg h PRO 10 Ca -0.30 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.19 1jjg h PRO 10 Cb 1.18 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.91 1jjg h PRO 10 CO 0.41 0.38 -0.52 -0.98 -0.23 0.00 0.00 178.00 177.06 1jjg s ARG 11 N -3.18 2.46 0.12 0.86 1.70 -1.26 -4.88 118.95 114.77 1jjg s ARG 11 Ca 0.03 -3.15 0.00 0.00 -0.47 0.00 0.00 55.73 52.14 1jjg s ARG 11 Cb 0.08 -3.48 -0.16 0.00 -0.57 0.00 0.00 34.95 30.83 1jjg s ARG 11 CO 0.71 -1.24 1.26 -1.00 -1.08 0.00 0.00 175.30 173.95 1jjg h PRO 12 N 5.77 0.20 0.00 3.89 0.13 -2.02 -3.47 132.00 136.51 1jjg h PRO 12 Ca 0.09 -0.28 0.00 0.00 -0.87 0.00 0.00 66.00 64.94 1jjg h PRO 12 Cb 0.80 0.10 0.00 0.00 0.13 0.00 0.00 31.00 32.02 1jjg h PRO 12 CO 0.73 1.07 0.00 -2.13 -0.23 0.00 0.00 178.00 177.44 1jjg n ARG 13 N -3.56 0.00 -2.71 0.86 0.63 -1.26 -5.10 116.66 105.53 1jjg n ARG 13 Ca -0.05 0.00 -0.07 0.00 -0.92 0.00 0.00 57.85 56.81 1jjg n ARG 13 Cb 0.92 0.00 0.09 0.00 0.45 0.00 0.00 32.46 33.92 1jjg n ARG 13 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1jjg n LYS 14 N 0.00 0.68 -2.85 -0.14 5.02 -1.26 -5.09 118.16 114.52 1jjg n LYS 14 Ca 0.00 -1.48 -0.43 0.00 -2.02 0.00 0.00 58.31 54.38 1jjg n LYS 14 Cb 0.00 -0.79 -0.04 0.00 -0.02 0.00 0.00 35.03 34.18 1jjg n LYS 14 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1jjg s ASN 15 N -0.96 6.18 -0.07 4.39 0.01 -1.26 -4.67 114.94 118.56 1jjg s ASN 15 Ca 0.23 -0.92 -0.05 0.00 -0.71 0.00 0.00 52.86 51.41 1jjg s ASN 15 Cb 0.28 -2.42 0.02 0.00 0.41 0.00 0.00 41.25 39.53 1jjg s ASN 15 CO -0.12 -1.44 0.11 1.17 -1.51 0.00 0.00 177.10 175.31 1jjg n LYS 16 N 7.74 -3.83 -3.34 -0.60 4.81 -1.26 -5.02 118.16 116.66 1jjg n LYS 16 Ca -0.03 2.87 -0.09 0.00 -0.87 0.00 0.00 58.31 60.18 1jjg n LYS 16 Cb 0.46 -3.84 -0.07 0.00 0.02 0.00 0.00 35.03 31.59 1jjg n LYS 16 CO 0.00 0.00 0.00 1.21 1.17 0.00 0.00 177.40 179.78 1jjg s ASN 17 N -0.47 0.30 0.70 3.14 2.47 -1.26 -5.14 114.94 114.68 1jjg s ASN 17 Ca -0.13 0.06 -0.16 0.00 0.42 0.00 0.00 52.86 53.05 1jjg s ASN 17 Cb 0.01 1.11 -0.03 0.00 -1.45 0.00 0.00 41.25 40.89 1jjg s ASN 17 CO 0.34 -0.32 0.69 -0.38 -3.72 0.00 0.00 177.10 173.71 1jjg n ILE 18 N 5.36 2.27 -1.58 -5.21 5.41 -1.26 -4.53 119.36 119.82 1jjg n ILE 18 Ca -0.03 -0.41 0.00 0.00 1.00 0.00 0.00 62.75 63.32 1jjg n ILE 18 Cb 0.50 -0.87 0.00 0.00 -0.71 0.00 0.00 39.64 38.56 1jjg n ILE 18 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1jjg n LYS 19 N -1.04 -3.17 -4.25 0.38 5.02 -1.26 -5.03 118.16 108.81 1jjg n LYS 19 Ca 0.11 2.47 -0.25 0.00 -2.02 0.00 0.00 58.31 58.62 1jjg n LYS 19 Cb 0.49 -2.70 -0.08 0.00 -0.02 0.00 0.00 35.03 32.73 1jjg n LYS 19 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1jjg s VAL 20 N -0.32 3.53 0.00 -0.18 -7.23 -1.26 -5.02 120.40 109.91 1jjg s VAL 20 Ca 0.00 -1.64 0.00 0.00 -1.81 0.00 0.00 61.98 58.53 1jjg s VAL 20 Cb 0.00 -2.81 0.00 0.00 0.56 0.00 0.00 36.38 34.13 1jjg s VAL 20 CO 0.00 -0.20 0.00 -3.20 -0.31 0.00 0.00 175.10 171.39 1jjg n ASN 21 N -0.36 -1.46 -3.61 4.85 5.15 -1.26 -4.88 115.26 113.69 1jjg n ASN 21 Ca -0.09 0.00 -0.16 0.00 -0.60 0.00 0.00 54.58 53.73 1jjg n ASN 21 Cb 0.56 0.00 -0.07 0.00 -0.53 0.00 0.00 39.78 39.74 1jjg n ASN 21 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 1jjg s THR 22 N 0.00 0.02 0.19 -0.44 2.01 -1.26 -5.09 115.64 111.07 1jjg s THR 22 Ca 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 61.69 61.85 1jjg s THR 22 Cb 0.00 -0.86 0.00 0.00 0.01 0.00 0.00 72.50 71.65 1jjg s THR 22 CO 0.00 -0.08 0.00 0.00 -0.69 0.00 0.00 174.62 173.85 1jjg n TYR 23 N 1.24 -4.84 -4.28 4.92 9.36 -1.26 -5.02 117.16 117.28 1jjg n TYR 23 Ca -0.19 2.92 -0.25 0.00 3.32 0.00 0.00 57.90 63.70 1jjg n TYR 23 Cb 0.57 -3.67 -0.08 0.00 -0.63 0.00 0.00 39.34 35.52 1jjg n TYR 23 CO 0.00 0.00 0.00 -0.98 0.22 0.00 0.00 176.86 176.10 1jjg s ARG 24 N -0.71 2.14 0.00 2.98 1.70 -1.26 -5.02 118.95 118.78 1jjg s ARG 24 Ca 0.00 -1.77 0.24 0.00 -0.47 0.00 0.00 55.73 53.73 1jjg s ARG 24 Cb 0.00 -1.95 0.33 0.00 -0.57 0.00 0.00 34.95 32.75 1jjg s ARG 24 CO 0.00 0.06 1.34 0.25 -1.08 0.00 0.00 175.30 175.87 1jjg n THR 25 N -1.05 0.13 -2.86 4.99 -2.24 -1.26 -4.94 114.28 107.05 1jjg n THR 25 Ca -0.03 -0.54 -0.30 0.00 -2.27 0.00 0.00 64.05 60.91 1jjg n THR 25 Cb 0.63 1.27 -0.03 0.00 -2.10 0.00 0.00 70.33 70.10 1jjg n THR 25 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1jjg s SER 26 N -1.86 6.52 0.55 3.42 1.04 -1.26 -4.86 113.70 117.24 1jjg s SER 26 Ca 0.32 1.12 0.00 0.00 0.48 0.00 0.00 55.95 57.87 1jjg s SER 26 Cb 0.21 -2.32 0.00 0.00 0.10 0.00 0.00 66.02 64.01 1jjg s SER 26 CO 0.31 -0.40 0.00 0.00 0.98 0.00 0.00 173.24 174.13 1jjg n ALA 27 N -1.31 -1.96 -2.82 5.32 0.00 -1.26 -4.95 120.51 113.53 1jjg n ALA 27 Ca 0.02 0.47 -0.28 0.00 0.00 0.00 0.00 53.44 53.65 1jjg n ALA 27 Cb 0.54 -1.44 -0.05 0.00 0.00 0.00 0.00 19.45 18.50 1jjg n ALA 27 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1jjg s MET 28 N -3.88 3.00 0.00 0.00 -1.94 -1.26 -5.00 119.30 110.22 1jjg s MET 28 Ca 0.00 -0.75 0.27 0.00 -1.71 0.00 0.00 55.69 53.49 1jjg s MET 28 Cb 0.00 -2.74 0.77 0.00 2.01 0.00 0.00 34.83 34.87 1jjg s MET 28 CO 0.00 0.52 1.59 -0.25 -0.01 0.00 0.00 175.02 176.87 1jjg n ASP 29 N -0.09 1.99 0.00 3.03 9.92 -1.26 -4.39 116.55 125.76 1jjg n ASP 29 Ca -0.08 -1.67 0.00 0.00 -0.53 0.00 0.00 54.79 52.51 1jjg n ASP 29 Cb 0.53 -0.01 0.00 0.00 -0.64 0.00 0.00 41.12 41.01 1jjg n ASP 29 CO 0.00 0.00 0.00 -0.11 0.13 0.00 0.00 177.20 177.22 1jjg n LEU 30 N 0.56 0.00 -2.71 0.64 7.94 -1.26 -4.68 117.00 117.49 1jjg n LEU 30 Ca 0.17 0.97 -0.05 0.00 -1.11 0.00 0.00 56.01 55.99 1jjg n LEU 30 Cb 0.43 -0.47 0.04 0.00 0.53 0.00 0.00 43.42 43.96 1jjg n LEU 30 CO 0.16 -0.47 0.35 -0.24 -1.11 0.00 0.00 177.39 176.08 1jjg n SER 31 N -2.40 -2.30 -4.65 1.96 2.88 -1.26 -5.09 113.62 102.76 1jjg n SER 31 Ca 0.00 -2.30 -0.43 0.00 -1.33 0.00 0.00 58.87 54.82 1jjg n SER 31 Cb 0.00 1.28 -0.02 0.00 -0.75 0.00 0.00 64.21 64.72 1jjg n SER 31 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1jjg s PRO 32 N 0.65 4.19 -1.51 -1.46 0.04 -1.26 -3.85 135.00 131.79 1jjg s PRO 32 Ca 0.28 1.38 -0.03 0.00 0.04 0.00 0.00 61.00 62.67 1jjg s PRO 32 Cb 0.15 -3.71 0.03 0.00 0.04 0.00 0.00 34.50 31.01 1jjg s PRO 32 CO -0.13 -0.74 0.31 0.41 0.04 0.00 0.00 177.00 176.89 1jjg n GLY 33 N 3.58 -0.21 3.63 0.56 0.00 -1.25 -4.94 105.19 106.56 1jjg n GLY 33 Ca 0.13 0.15 -0.24 0.00 0.00 0.00 0.00 46.02 46.07 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 -4.22 4.34 0.20 1.61 0.01 -1.25 -4.92 113.70 109.47 1jjg s SER 34 Ca 0.12 -0.81 0.07 0.00 1.31 0.00 0.00 55.95 56.63 1jjg s SER 34 Cb -0.06 -0.67 -0.04 0.00 0.21 0.00 0.00 66.02 65.46 1jjg s SER 34 CO 0.94 -0.11 0.06 -0.69 0.41 0.00 0.00 173.24 173.85 1jjg s VAL 35 N -2.42 3.95 0.23 3.43 1.01 -1.26 -1.71 120.40 123.63 1jjg s VAL 35 Ca 0.33 -1.42 -0.22 0.00 0.00 0.00 0.00 61.98 60.67 1jjg s VAL 35 Cb -0.04 -3.03 0.04 0.00 0.00 0.00 0.00 36.38 33.35 1jjg s VAL 35 CO 0.20 -0.18 0.80 -2.28 0.00 0.00 0.00 175.10 173.63 1jjg s HIS 36 N -1.88 -0.18 0.16 5.22 2.46 -0.76 -4.96 115.29 115.35 1jjg s HIS 36 Ca 0.30 -0.22 0.01 0.00 0.47 0.00 0.00 55.06 55.62 1jjg s HIS 36 Cb -0.09 0.68 -0.04 0.00 -0.13 0.00 0.00 32.58 33.00 1jjg s HIS 36 CO 0.21 -1.08 0.32 -1.83 -2.47 0.00 0.00 174.74 169.88 1jjg s GLU 37 N -3.69 3.47 0.16 2.88 -1.05 -1.26 -1.84 118.70 117.37 1jjg s GLU 37 Ca 0.11 -0.50 -0.23 0.00 -0.15 0.00 0.00 54.97 54.20 1jjg s GLU 37 Cb -0.04 -2.92 0.08 0.00 -0.44 0.00 0.00 34.13 30.80 1jjg s GLU 37 CO 0.05 0.48 1.05 0.20 0.95 0.00 0.00 175.26 177.99 1jjg s GLY 38 N -3.17 0.00 0.08 -3.83 0.00 -0.62 -4.93 107.32 94.86 1jjg s GLY 38 Ca 0.36 -0.17 -0.04 0.00 0.00 0.00 0.00 44.72 44.87 1jjg s GLY 38 CO 0.29 1.93 0.31 -0.42 0.00 0.00 0.00 173.10 175.20 1jjg s ILE 39 N -2.41 5.25 0.03 0.90 1.01 -0.79 -1.28 121.20 123.92 1jjg s ILE 39 Ca 0.20 -0.01 -0.04 0.00 0.00 0.00 0.00 60.65 60.80 1jjg s ILE 39 Cb -0.02 -3.61 -0.04 0.00 0.01 0.00 0.00 42.46 38.80 1jjg s ILE 39 CO 0.04 0.16 0.24 -0.69 0.00 0.00 0.00 174.94 174.70 1jjg s VAL 40 N -1.51 5.34 0.02 2.92 1.01 -0.64 -1.82 120.40 125.73 1jjg s VAL 40 Ca 0.35 -0.07 0.00 0.00 0.00 0.00 0.00 61.98 62.27 1jjg s VAL 40 Cb -0.13 -3.58 -0.02 0.00 0.00 0.00 0.00 36.38 32.65 1jjg s VAL 40 CO 0.23 0.26 -0.03 -0.47 0.00 0.00 0.00 175.10 175.08 1jjg s TYR 41 N -1.40 0.29 -0.14 5.22 6.14 0.48 -1.25 117.35 126.69 1jjg s TYR 41 Ca 0.31 -0.55 0.02 0.00 0.64 0.00 0.00 57.07 57.49 1jjg s TYR 41 Cb -0.13 -0.21 0.01 0.00 0.42 0.00 0.00 41.96 42.05 1jjg s TYR 41 CO 0.21 -0.19 -0.22 0.12 0.64 0.00 0.00 175.55 176.11 1jjg s PHE 42 N -1.56 2.68 -0.19 4.97 5.36 -1.26 -0.70 117.98 127.28 1jjg s PHE 42 Ca -0.15 -1.37 -0.28 0.00 -0.96 0.00 0.00 56.93 54.18 1jjg s PHE 42 Cb -0.09 -1.82 0.09 0.00 -0.34 0.00 0.00 43.02 40.86 1jjg s PHE 42 CO -0.01 -0.63 0.82 0.21 -1.46 0.00 0.00 175.22 174.15 1jjg s LYS 43 N 0.84 0.79 -0.85 10.12 2.20 -0.87 -4.90 119.74 127.08 1jjg s LYS 43 Ca -0.06 0.55 0.00 0.00 -0.36 0.00 0.00 55.97 56.09 1jjg s LYS 43 Cb -0.15 0.38 0.00 0.00 -1.51 0.00 0.00 37.83 36.55 1jjg s LYS 43 CO -0.03 -0.17 0.00 -0.25 -0.36 0.00 0.00 175.35 174.54 1jjg n ASP 44 N 1.72 -5.78 0.00 1.43 8.00 -1.26 -1.05 116.55 119.62 1jjg n ASP 44 Ca -0.15 0.20 0.00 0.00 0.71 0.00 0.00 54.79 55.55 1jjg n ASP 44 Cb 0.56 -4.00 0.00 0.00 -0.02 0.00 0.00 41.12 37.66 1jjg n ASP 44 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjg n GLY 45 N 0.47 3.10 3.67 0.44 0.00 -1.26 -5.00 105.19 106.60 1jjg n GLY 45 Ca -0.08 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.56 0.00 -3.87 -0.61 -5.35 -0.21 -5.11 119.36 102.66 1jjg n ILE 46 Ca 0.00 -1.43 -0.22 0.00 -0.27 0.00 0.00 62.75 60.83 1jjg n ILE 46 Cb 0.00 -0.99 -0.05 0.00 -1.74 0.00 0.00 39.64 36.86 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 -3.00 2.72 -0.06 4.28 0.08 -0.58 -2.05 117.98 119.37 1jjg s PHE 47 Ca 0.64 -0.45 -0.03 0.00 0.12 0.00 0.00 56.93 57.21 1jjg s PHE 47 Cb -0.03 -1.92 0.03 0.00 -0.57 0.00 0.00 43.02 40.53 1jjg s PHE 47 CO 0.42 0.12 0.13 0.15 -0.10 0.00 0.00 175.22 175.95 1jjg s LYS 48 N -3.98 0.09 -0.28 0.44 1.02 0.12 -1.28 119.74 115.86 1jjg s LYS 48 Ca 0.43 0.32 -0.07 0.00 0.02 0.00 0.00 55.97 56.66 1jjg s LYS 48 Cb -0.02 -0.14 -0.01 0.00 -0.52 0.00 0.00 37.83 37.14 1jjg s LYS 48 CO 0.25 -0.14 0.09 0.08 -0.92 0.00 0.00 175.35 174.71 1jjg s VAL 49 N 0.95 4.18 -0.21 3.17 1.01 -0.26 -0.39 120.40 128.86 1jjg s VAL 49 Ca -0.07 -0.47 -0.12 0.00 0.00 0.00 0.00 61.98 61.31 1jjg s VAL 49 Cb -0.10 -3.08 -0.05 0.00 0.00 0.00 0.00 36.38 33.15 1jjg s VAL 49 CO -0.05 0.17 0.21 -0.13 0.00 0.00 0.00 175.10 175.30 1jjg s ARG 50 N 1.56 4.16 -1.15 2.72 3.00 -0.76 -1.05 118.95 127.43 1jjg s ARG 50 Ca 0.04 -0.12 -0.06 0.00 0.00 0.00 0.00 55.73 55.59 1jjg s ARG 50 Cb -0.16 -3.48 0.26 0.00 0.00 0.00 0.00 34.95 31.57 1jjg s ARG 50 CO 0.03 0.16 1.61 1.28 0.00 0.00 0.00 175.30 178.39 1jjg n LEU 51 N 3.92 6.47 -4.74 2.53 7.99 -0.91 -1.89 117.00 130.36 1jjg n LEU 51 Ca -0.14 -5.00 -0.42 0.00 -0.01 0.00 0.00 56.01 50.44 1jjg n LEU 51 Cb 0.52 -1.36 -0.01 0.00 -0.11 0.00 0.00 43.42 42.47 1jjg n LEU 51 CO 0.37 1.56 1.07 -0.11 -1.51 0.00 0.00 177.39 178.77 1jjg n LEU 52 N 2.32 4.26 0.00 2.23 -0.00 -1.26 -2.89 117.00 121.65 1jjg n LEU 52 Ca 0.31 1.21 0.00 0.00 -0.00 0.00 0.00 56.01 57.53 1jjg n LEU 52 Cb 0.35 -1.56 0.00 0.00 -0.00 0.00 0.00 43.42 42.20 1jjg n LEU 52 CO 0.75 -0.08 0.00 0.61 -0.00 0.00 0.00 177.39 178.67 1jjg n GLY 53 N 0.84 2.17 0.05 -3.96 0.00 -1.26 -4.89 105.19 98.14 1jjg n GLY 53 Ca 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.01 1jjg n GLY 53 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1jjg n TYR 54 N -0.43 0.00 -2.35 1.61 4.02 -1.14 -5.09 117.16 113.79 1jjg n TYR 54 Ca 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 57.90 57.89 1jjg n TYR 54 Cb 0.00 -0.49 -0.00 0.00 -0.02 0.00 0.00 39.34 38.83 1jjg n TYR 54 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 1jjg n GLU 55 N -2.37 -2.51 0.00 -0.72 -0.58 -1.26 -4.69 120.64 108.51 1jjg n GLU 55 Ca -0.16 2.14 0.00 0.00 -0.42 0.00 0.00 57.16 58.72 1jjg n GLU 55 Cb 0.82 -4.07 0.00 0.00 -0.57 0.00 0.00 31.44 27.62 1jjg n GLU 55 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1jjg n GLY 56 N 0.53 1.55 3.42 0.62 0.00 -1.26 -5.05 105.19 105.00 1jjg n GLY 56 Ca -0.02 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.94 3.38 -0.37 1.61 2.46 -1.26 -4.20 115.29 114.96 1jjg s HIS 57 Ca 0.00 -1.71 -0.08 0.00 0.47 0.00 0.00 55.06 53.74 1jjg s HIS 57 Cb 0.00 -4.17 0.05 0.00 -0.13 0.00 0.00 32.58 28.34 1jjg s HIS 57 CO 0.00 -1.34 0.18 -2.00 -2.47 0.00 0.00 174.74 169.11 1jjg s GLU 58 N 1.77 2.62 0.34 2.88 2.12 -0.41 -2.15 118.70 125.86 1jjg s GLU 58 Ca 0.31 -1.29 0.07 0.00 0.36 0.00 0.00 54.97 54.42 1jjg s GLU 58 Cb -0.06 -3.62 -0.02 0.00 0.26 0.00 0.00 34.13 30.69 1jjg s GLU 58 CO -0.08 -0.79 0.35 0.00 -0.54 0.00 0.00 175.26 174.20 1jjg s ILE 60 N -2.28 1.09 -0.27 0.00 -4.36 -0.39 -1.11 121.20 113.89 1jjg s ILE 60 Ca 0.43 -0.51 -0.13 0.00 -0.26 0.00 0.00 60.65 60.18 1jjg s ILE 60 Cb -0.07 -0.96 -0.04 0.00 1.25 0.00 0.00 42.46 42.63 1jjg s ILE 60 CO 0.28 0.33 0.27 -0.22 0.24 0.00 0.00 174.94 175.84 1jjg s LEU 61 N 0.27 4.04 0.00 0.37 2.96 -0.40 -0.18 118.68 125.73 1jjg s LEU 61 Ca -0.06 0.15 0.00 0.00 -0.22 0.00 0.00 54.13 53.99 1jjg s LEU 61 Cb -0.11 -2.27 0.00 0.00 0.50 0.00 0.00 46.19 44.31 1jjg s LEU 61 CO 0.02 -0.10 0.00 0.00 -1.32 0.00 0.00 176.35 174.95 1jjg n LEU 62 N 5.10 0.00 -0.34 -0.68 -0.00 -1.03 -1.53 117.00 118.52 1jjg n LEU 62 Ca -0.11 0.00 0.15 0.00 -0.00 0.00 0.00 56.01 56.04 1jjg n LEU 62 Cb 0.51 0.00 0.34 0.00 -0.00 0.00 0.00 43.42 44.28 1jjg n LEU 62 CO 0.35 0.00 1.17 -0.78 -0.00 0.00 0.00 177.39 178.13 1jjg h ASP 63 N 0.00 0.70 -2.03 1.45 1.82 -1.82 -3.15 116.42 113.39 1jjg h ASP 63 Ca 0.00 0.12 -0.56 0.00 -0.39 0.00 0.00 57.03 56.19 1jjg h ASP 63 Cb 0.00 0.00 -0.39 0.00 0.68 0.00 0.00 39.33 39.62 1jjg h ASP 63 CO 0.00 0.18 -1.03 0.00 -1.61 0.00 0.00 179.24 176.78 1jjg n TYR 64 N -4.84 0.26 -0.11 0.28 9.36 -1.26 -4.89 117.16 115.97 1jjg n TYR 64 Ca 0.24 -3.66 -0.08 0.00 3.32 0.00 0.00 57.90 57.73 1jjg n TYR 64 Cb 0.64 -0.38 0.00 0.00 -0.63 0.00 0.00 39.34 38.97 1jjg n TYR 64 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 1jjg h LEU 65 N 3.99 0.33 -0.86 2.98 4.07 -1.85 -3.30 115.31 120.67 1jjg h LEU 65 Ca 0.09 0.01 0.00 0.00 0.08 0.00 0.00 57.88 58.06 1jjg h LEU 65 Cb 0.85 -0.06 0.00 0.00 1.08 0.00 0.00 40.66 42.53 1jjg h LEU 65 CO 0.52 0.24 -0.68 -3.20 -1.08 0.00 0.00 178.44 174.23 1jjg n ASN 66 N -4.89 -7.23 -4.06 -0.43 2.85 -1.26 -5.01 115.26 95.23 1jjg n ASN 66 Ca 0.00 0.96 -0.22 0.00 -0.11 0.00 0.00 54.58 55.21 1jjg n ASN 66 Cb 0.06 -3.34 -0.15 0.00 1.24 0.00 0.00 39.78 37.59 1jjg n ASN 66 CO 0.00 0.00 0.00 -0.31 -2.11 0.00 0.00 177.26 174.84 1jjg s TYR 67 N -1.97 1.19 -0.36 1.20 2.02 -1.26 -5.02 117.35 113.15 1jjg s TYR 67 Ca 0.00 -0.29 0.07 0.00 -0.37 0.00 0.00 57.07 56.47 1jjg s TYR 67 Cb 0.00 -0.81 0.55 0.00 -0.40 0.00 0.00 41.96 41.29 1jjg s TYR 67 CO 0.00 -0.10 1.61 -2.13 -1.57 0.00 0.00 175.55 173.37 1jjg n ARG 68 N 3.12 2.08 0.00 -0.62 0.63 -1.26 -5.01 116.66 115.60 1jjg n ARG 68 Ca -0.17 -3.20 0.00 0.00 -0.92 0.00 0.00 57.85 53.56 1jjg n ARG 68 Cb 0.54 -1.97 0.00 0.00 0.45 0.00 0.00 32.46 31.48 1jjg n ARG 68 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1jjg n GLN 69 N -1.10 0.00 -0.88 -0.14 3.00 -1.26 -4.91 117.38 112.08 1jjg n GLN 69 Ca 0.43 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.42 1jjg n GLN 69 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 30.24 31.43 1jjg n GLN 69 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.06 173.59 1jjg n ASP 70 N 4.82 -5.31 -4.56 1.08 -0.08 -1.26 -4.28 116.55 106.95 1jjg n ASP 70 Ca 0.00 0.68 -0.21 0.00 -1.51 0.00 0.00 54.79 53.75 1jjg n ASP 70 Cb 0.00 -2.12 -0.06 0.00 2.34 0.00 0.00 41.12 41.28 1jjg n ASP 70 CO 0.00 0.00 0.00 0.28 0.12 0.00 0.00 177.20 177.60 1jjg s THR 71 N -2.39 3.26 0.00 5.18 -1.32 -1.26 -2.94 115.64 116.17 1jjg s THR 71 Ca 0.00 -0.27 0.00 0.00 -1.21 0.00 0.00 61.69 60.21 1jjg s THR 71 Cb 0.00 -3.72 0.00 0.00 -1.51 0.00 0.00 72.50 67.27 1jjg s THR 71 CO 0.00 -0.54 0.00 -0.11 -2.21 0.00 0.00 174.62 171.76 1jjg n LEU 72 N 16.24 0.64 -3.09 9.08 7.94 -1.26 -2.56 117.00 143.99 1jjg n LEU 72 Ca 0.43 0.00 -0.21 0.00 -1.11 0.00 0.00 56.01 55.12 1jjg n LEU 72 Cb 0.45 -1.65 0.06 0.00 0.53 0.00 0.00 43.42 42.81 1jjg n LEU 72 CO 0.59 -0.59 0.12 0.47 -1.11 0.00 0.00 177.39 176.87 1jjg n ASP 73 N -0.53 -5.94 0.11 1.96 9.92 -1.15 -4.90 116.55 116.01 1jjg n ASP 73 Ca 0.00 -0.39 -0.13 0.00 -0.53 0.00 0.00 54.79 53.74 1jjg n ASP 73 Cb 0.27 -4.65 -0.08 0.00 -0.64 0.00 0.00 41.12 36.02 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 -1.95 -0.24 0.00 -1.24 9.65 -1.82 -0.70 114.38 118.08 1jjg h ARG 74 Ca -0.51 0.02 -0.21 0.00 -1.10 0.00 0.00 59.98 58.18 1jjg h ARG 74 Cb 1.34 0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 29.97 1jjg h ARG 74 CO 0.52 0.01 -0.90 -0.07 2.80 0.00 0.00 179.97 182.33 1jjg h LEU 75 N -0.49 0.38 -1.75 3.80 4.07 -1.91 -3.10 115.31 116.32 1jjg h LEU 75 Ca -0.03 -0.30 -0.03 0.00 0.08 0.00 0.00 57.88 57.60 1jjg h LEU 75 Cb 0.37 -0.12 -0.00 0.00 1.08 0.00 0.00 40.66 41.99 1jjg h LEU 75 CO 0.04 1.10 -0.16 0.11 -1.08 0.00 0.00 178.44 178.45 1jjg h LYS 76 N 0.16 0.00 -0.40 1.13 1.79 -1.93 -1.56 116.57 115.76 1jjg h LYS 76 Ca -0.06 0.00 0.01 0.00 -2.18 0.00 0.00 60.65 58.42 1jjg h LYS 76 Cb 1.53 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 32.16 1jjg h LYS 76 CO 0.15 0.16 0.26 0.93 -1.08 0.00 0.00 179.45 179.86 1jjg h GLU 77 N 0.00 0.51 0.00 3.15 4.39 -1.03 -1.49 114.58 120.10 1jjg h GLU 77 Ca -0.00 -0.03 -0.11 0.00 0.34 0.00 0.00 59.36 59.55 1jjg h GLU 77 Cb 0.32 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.84 1jjg h GLU 77 CO 0.02 0.34 -0.54 -0.09 -1.16 0.00 0.00 179.01 177.57 1jjg h ARG 78 N 0.52 0.00 -0.76 2.33 9.65 -1.56 -3.18 114.38 121.38 1jjg h ARG 78 Ca 0.15 0.00 -0.06 0.00 -1.10 0.00 0.00 59.98 58.97 1jjg h ARG 78 Cb -0.04 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 28.51 1jjg h ARG 78 CO -0.05 0.54 0.24 1.25 2.80 0.00 0.00 179.97 184.76 1jjg h LEU 79 N 0.00 1.10 -9.06 3.80 6.46 -0.56 -3.45 115.31 113.60 1jjg h LEU 79 Ca -0.01 -0.21 -0.53 0.00 -0.12 0.00 0.00 57.88 57.02 1jjg h LEU 79 Cb 1.25 -0.29 0.24 0.00 -0.73 0.00 0.00 40.66 41.13 1jjg h LEU 79 CO 0.07 1.01 -2.01 0.52 -0.62 0.00 0.00 178.44 177.41 1jjg n VAL 80 N -4.25 0.00 0.00 1.05 0.31 -0.63 -2.01 118.33 112.79 1jjg n VAL 80 Ca 0.06 -0.35 0.00 0.00 -0.01 0.00 0.00 64.34 64.04 1jjg n VAL 80 Cb 0.23 -0.05 0.00 0.00 -0.91 0.00 0.00 33.84 33.11 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 3.36 1.83 2.73 2.92 0.00 -0.38 -4.94 105.19 110.71 1jjg n GLY 81 Ca -0.01 -0.23 -0.34 0.00 0.00 0.00 0.00 46.02 45.44 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 -3.58 1.61 5.12 -0.85 -2.34 116.66 116.62 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 -0.91 -0.07 0.00 -1.16 0.00 0.00 32.46 30.32 1jjg n ARG 82 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 1jjg s VAL 83 N -1.82 5.32 0.31 1.55 -7.23 -1.26 -1.62 120.40 115.66 1jjg s VAL 83 Ca 0.35 0.48 0.03 0.00 -1.81 0.00 0.00 61.98 61.03 1jjg s VAL 83 Cb -0.04 -3.60 -0.04 0.00 0.56 0.00 0.00 36.38 33.27 1jjg s VAL 83 CO 0.68 0.42 0.16 0.27 -0.31 0.00 0.00 175.10 176.32 1jjg s ILE 84 N 0.32 0.33 -0.01 -0.62 -5.25 -0.40 -4.90 121.20 110.66 1jjg s ILE 84 Ca 0.15 -2.00 0.00 0.00 -0.99 0.00 0.00 60.65 57.82 1jjg s ILE 84 Cb -0.13 -2.51 -0.04 0.00 2.95 0.00 0.00 42.46 42.74 1jjg s ILE 84 CO 0.03 0.00 0.03 -1.59 -1.79 0.00 0.00 174.94 171.62 1jjg s LYS 85 N -3.80 2.90 0.30 0.37 -2.85 -1.26 -1.59 119.74 113.81 1jjg s LYS 85 Ca 0.35 -0.54 -0.11 0.00 -1.00 0.00 0.00 55.97 54.67 1jjg s LYS 85 Cb 0.05 -2.75 0.01 0.00 -2.06 0.00 0.00 37.83 33.08 1jjg s LYS 85 CO 0.18 0.64 0.54 0.99 0.10 0.00 0.00 175.35 177.80 1jjg s THR 86 N -1.09 0.00 0.17 3.79 2.01 -0.76 -4.94 115.64 114.81 1jjg s THR 86 Ca 0.20 -1.38 0.03 0.00 0.31 0.00 0.00 61.69 60.85 1jjg s THR 86 Cb -0.12 -2.41 -0.03 0.00 0.01 0.00 0.00 72.50 69.95 1jjg s THR 86 CO 0.10 0.00 0.30 -0.13 -0.69 0.00 0.00 174.62 174.20 1jjg s ARG 87 N -3.50 3.44 -0.28 4.92 3.00 -0.70 -1.83 118.95 124.00 1jjg s ARG 87 Ca 0.23 -0.63 -0.14 0.00 0.00 0.00 0.00 55.73 55.19 1jjg s ARG 87 Cb -0.02 -2.95 -0.04 0.00 0.00 0.00 0.00 34.95 31.95 1jjg s ARG 87 CO 0.12 0.50 0.32 0.08 0.00 0.00 0.00 175.30 176.32 1jjg s VAL 88 N -1.80 5.21 0.15 3.52 1.01 -0.69 -2.32 120.40 125.48 1jjg s VAL 88 Ca 0.34 0.44 0.05 0.00 0.00 0.00 0.00 61.98 62.81 1jjg s VAL 88 Cb -0.11 -3.66 -0.17 0.00 0.00 0.00 0.00 36.38 32.45 1jjg s VAL 88 CO 0.29 0.17 1.35 0.58 0.00 0.00 0.00 175.10 177.49 1jjg h VAL 89 N 5.39 1.59 0.00 2.92 2.07 -1.67 -3.34 116.25 123.20 1jjg h VAL 89 Ca -0.32 -2.95 0.00 0.00 0.82 0.00 0.00 66.70 64.25 1jjg h VAL 89 Cb 1.17 2.63 0.00 0.00 -1.52 0.00 0.00 31.29 33.57 1jjg h VAL 89 CO 0.62 0.85 0.00 -1.14 0.02 0.00 0.00 177.57 177.92 1jjg n ARG 90 N -3.53 0.00 -3.16 1.57 0.63 -1.23 -4.92 116.66 106.02 1jjg n ARG 90 Ca -0.02 0.00 -0.39 0.00 -0.92 0.00 0.00 57.85 56.52 1jjg n ARG 90 Cb 0.86 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.71 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 3.45 -0.39 5.13 0.00 -1.26 -2.29 121.76 126.40 1jjg s ALA 91 Ca 0.00 0.07 0.01 0.00 0.00 0.00 0.00 51.96 52.03 1jjg s ALA 91 Cb 0.00 -2.80 0.19 0.00 0.00 0.00 0.00 23.12 20.50 1jjg s ALA 91 CO 0.00 0.10 0.82 0.34 0.00 0.00 0.00 175.76 177.02 1jjg s ASP 92 N 0.03 -1.02 0.00 0.00 2.15 -1.24 -5.03 116.67 111.57 1jjg s ASP 92 Ca 0.33 -0.63 0.00 0.00 0.43 0.00 0.00 52.55 52.68 1jjg s ASP 92 Cb -0.18 1.31 0.00 0.00 -0.30 0.00 0.00 42.92 43.74 1jjg s ASP 92 CO 0.18 -0.10 0.00 0.61 -0.17 0.00 0.00 175.17 175.69 1jjg n GLY 93 N 3.89 -3.57 0.21 2.66 0.00 -1.26 -4.30 105.19 102.82 1jjg n GLY 93 Ca 0.10 -2.01 0.14 0.00 0.00 0.00 0.00 46.02 44.24 1jjg n GLY 93 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jjg h LEU 94 N 0.00 0.00 -8.81 0.99 4.07 -1.91 -3.39 115.31 106.26 1jjg h LEU 94 Ca 0.00 0.00 -0.64 0.00 0.08 0.00 0.00 57.88 57.32 1jjg h LEU 94 Cb 0.00 0.00 -0.22 0.00 1.08 0.00 0.00 40.66 41.52 1jjg h LEU 94 CO 0.00 0.00 -0.66 -0.31 -1.08 0.00 0.00 178.44 176.39 1jjg s TYR 95 N -3.69 3.04 0.16 1.13 1.51 -1.25 -1.29 117.35 116.96 1jjg s TYR 95 Ca -0.03 -0.33 0.06 0.00 -1.01 0.00 0.00 57.07 55.75 1jjg s TYR 95 Cb 0.08 -2.01 -0.04 0.00 -0.11 0.00 0.00 41.96 39.87 1jjg s TYR 95 CO 0.24 -0.10 -0.12 0.08 -1.11 0.00 0.00 175.55 174.54 1jjg s VAL 96 N 0.60 1.38 0.04 0.71 1.01 -0.68 -3.66 120.40 119.81 1jjg s VAL 96 Ca -0.02 -2.04 -0.03 0.00 0.00 0.00 0.00 61.98 59.89 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 0.02 -0.64 0.25 -0.62 0.00 0.00 0.00 175.10 174.11 1jjg s ASP 97 N -3.08 6.42 -0.03 3.32 2.15 -0.97 -1.26 116.67 123.23 1jjg s ASP 97 Ca 0.17 0.42 0.02 0.00 0.43 0.00 0.00 52.55 53.59 1jjg s ASP 97 Cb 0.00 -2.03 0.00 0.00 -0.30 0.00 0.00 42.92 40.60 1jjg s ASP 97 CO 0.03 0.19 -0.08 -0.22 -0.17 0.00 0.00 175.17 174.92 1jjg s LEU 98 N -2.21 1.76 -0.05 -1.34 1.98 0.75 -1.80 118.68 117.76 1jjg s LEU 98 Ca 0.32 -0.17 0.01 0.00 -2.89 0.00 0.00 54.13 51.40 1jjg s LEU 98 Cb -0.13 -0.52 0.02 0.00 0.66 0.00 0.00 46.19 46.23 1jjg s LEU 98 CO 0.22 0.05 -0.07 -0.60 -1.89 0.00 0.00 176.35 174.07 1jjg s ARG 99 N 0.24 1.10 0.05 1.98 3.52 -0.98 -2.45 118.95 122.41 1jjg s ARG 99 Ca -0.04 -0.20 -0.00 0.00 -0.13 0.00 0.00 55.73 55.37 1jjg s ARG 99 Cb -0.09 -1.02 -0.04 0.00 -1.56 0.00 0.00 34.95 32.24 1jjg s ARG 99 CO 0.00 -0.06 0.19 0.50 -0.81 0.00 0.00 175.30 175.13 1jjg s ARG 100 N 0.87 3.36 -0.00 5.12 3.52 -1.24 -1.73 118.95 128.85 1jjg s ARG 100 Ca -0.12 -0.45 -0.04 0.00 -0.13 0.00 0.00 55.73 54.99 1jjg s ARG 100 Cb -0.15 -3.01 -0.00 0.00 -1.56 0.00 0.00 34.95 30.23 1jjg s ARG 100 CO 0.01 0.62 0.08 0.12 -0.81 0.00 0.00 175.30 175.31 1jjg s PHE 101 N -1.46 0.07 -1.18 5.12 5.36 -1.26 -4.62 117.98 120.00 1jjg s PHE 101 Ca 0.33 -0.16 0.09 0.00 -0.96 0.00 0.00 56.93 56.24 1jjg s PHE 101 Cb -0.13 -0.07 0.07 0.00 -0.34 0.00 0.00 43.02 42.56 1jjg s PHE 101 CO 0.26 -0.20 0.80 0.34 -1.46 0.00 0.00 175.22 174.95