#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yjj s LYS 2 N 0.00 4.23 -0.15 4.33 -0.14 -1.26 -2.45 119.74 124.30 1yjj s LYS 2 Ca 0.00 1.15 0.01 0.00 -1.36 0.00 0.00 55.97 55.78 1yjj s LYS 2 Cb 0.00 -3.64 0.01 0.00 -1.68 0.00 0.00 37.83 32.52 1yjj s LYS 2 CO 0.00 -0.56 -0.19 0.08 -0.76 0.00 0.00 175.35 173.92 1yjj s VAL 3 N 2.96 2.26 -0.16 3.17 1.01 -0.09 -0.26 120.40 129.29 1yjj s VAL 3 Ca 0.40 -0.90 -0.03 0.00 0.00 0.00 0.00 61.98 61.44 1yjj s VAL 3 Cb -0.15 -1.93 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 1yjj s VAL 3 CO 0.07 0.53 -0.05 -0.69 0.00 0.00 0.00 175.10 174.96 1yjj s VAL 4 N 0.91 3.68 -0.27 2.92 1.01 -0.33 -0.45 120.40 127.87 1yjj s VAL 4 Ca -0.04 -0.43 -0.08 0.00 0.00 0.00 0.00 61.98 61.43 1yjj s VAL 4 Cb -0.15 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.60 1yjj s VAL 4 CO -0.03 0.49 0.10 -0.31 0.00 0.00 0.00 175.10 175.34 1yjj s TYR 5 N 0.49 3.12 -0.42 5.22 2.02 0.22 0.21 117.35 128.21 1yjj s TYR 5 Ca -0.04 -0.49 -0.14 0.00 -0.37 0.00 0.00 57.07 56.02 1yjj s TYR 5 Cb -0.15 -2.28 0.04 0.00 -0.40 0.00 0.00 41.96 39.18 1yjj s TYR 5 CO 0.03 -0.40 0.31 0.08 -1.57 0.00 0.00 175.55 174.01 1yjj s VAL 6 N 1.61 5.11 0.56 0.71 1.01 0.18 -1.45 120.40 128.13 1yjj s VAL 6 Ca 0.06 -0.84 -0.09 0.00 0.00 0.00 0.00 61.98 61.10 1yjj s VAL 6 Cb -0.16 -3.92 0.13 0.00 0.00 0.00 0.00 36.38 32.43 1yjj s VAL 6 CO 0.04 -0.39 0.62 -1.54 0.00 0.00 0.00 175.10 173.84 1yjj n SER 7 N 5.14 -0.68 0.02 3.32 3.41 -1.00 -0.86 113.62 122.97 1yjj n SER 7 Ca -0.11 -1.06 -0.19 0.00 -0.26 0.00 0.00 58.87 57.25 1yjj n SER 7 Cb 0.46 -0.51 -0.14 0.00 -0.26 0.00 0.00 64.21 63.75 1yjj n SER 7 CO 0.00 0.00 0.00 1.12 -0.16 0.00 0.00 175.04 176.00 1yjj h HIS 8 N -1.73 0.43 0.00 7.33 2.07 -1.79 -3.17 115.15 118.29 1yjj h HIS 8 Ca -0.21 -0.31 0.00 0.00 -2.85 0.00 0.00 60.37 56.99 1yjj h HIS 8 Cb 0.62 -0.02 0.00 0.00 2.57 0.00 0.00 27.41 30.58 1yjj h HIS 8 CO 0.00 1.24 0.00 -0.40 -3.07 0.00 0.00 177.93 175.70 1yjj n ASP 9 N -4.23 0.00 0.00 3.10 5.68 -1.26 -4.79 116.55 115.05 1yjj n ASP 9 Ca -0.13 0.32 0.00 0.00 -0.50 0.00 0.00 54.79 54.48 1yjj n ASP 9 Cb 0.75 -0.37 0.00 0.00 -1.14 0.00 0.00 41.12 40.36 1yjj n ASP 9 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1yjj n GLY 10 N -0.80 0.85 3.72 6.12 0.00 -1.20 -5.04 105.19 108.84 1yjj n GLY 10 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1yjj n GLY 10 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1yjj s THR 11 N -2.22 3.02 -0.20 2.61 -1.32 -1.26 -4.71 115.64 111.55 1yjj s THR 11 Ca 0.00 0.76 -0.11 0.00 -1.21 0.00 0.00 61.69 61.13 1yjj s THR 11 Cb 0.00 -3.48 -0.05 0.00 -1.51 0.00 0.00 72.50 67.46 1yjj s THR 11 CO 0.00 0.07 0.18 0.00 -2.21 0.00 0.00 174.62 172.66 1yjj s ARG 12 N 0.75 4.18 -0.28 7.08 1.04 -1.26 -2.38 118.95 128.08 1yjj s ARG 12 Ca 0.64 -0.15 0.00 0.00 -1.04 0.00 0.00 55.73 55.18 1yjj s ARG 12 Cb -0.39 -3.45 0.05 0.00 -2.04 0.00 0.00 34.95 29.12 1yjj s ARG 12 CO 0.33 0.22 -0.05 0.50 -0.04 0.00 0.00 175.30 176.27 1yjj s ARG 13 N 0.57 2.37 -0.20 3.89 6.06 -0.53 -4.94 118.95 126.18 1yjj s ARG 13 Ca 0.10 -1.29 -0.08 0.00 -2.50 0.00 0.00 55.73 51.97 1yjj s ARG 13 Cb -0.12 -3.05 -0.04 0.00 0.06 0.00 0.00 34.95 31.80 1yjj s ARG 13 CO 0.01 -0.59 0.07 -1.21 -2.50 0.00 0.00 175.30 171.08 1yjj s GLU 14 N 1.20 3.93 0.41 5.12 2.02 -1.26 -0.61 118.70 129.50 1yjj s GLU 14 Ca -0.07 -0.36 0.04 0.00 0.02 0.00 0.00 54.97 54.60 1yjj s GLU 14 Cb -0.20 -3.25 -0.05 0.00 0.10 0.00 0.00 34.13 30.73 1yjj s GLU 14 CO -0.03 0.18 0.05 -0.51 0.02 0.00 0.00 175.26 174.98 1yjj s LEU 15 N 0.62 2.30 -0.27 1.80 1.43 0.41 -4.93 118.68 120.04 1yjj s LEU 15 Ca 0.04 -1.52 -0.05 0.00 -1.03 0.00 0.00 54.13 51.57 1yjj s LEU 15 Cb -0.13 -0.50 0.00 0.00 0.03 0.00 0.00 46.19 45.60 1yjj s LEU 15 CO 0.01 -0.71 0.03 -0.62 0.23 0.00 0.00 176.35 175.29 1yjj s ASP 16 N -3.65 4.84 -0.19 2.29 2.15 -1.26 -0.92 116.67 119.93 1yjj s ASP 16 Ca 0.26 -0.62 -0.03 0.00 0.43 0.00 0.00 52.55 52.59 1yjj s ASP 16 Cb 0.06 -1.82 -0.01 0.00 -0.30 0.00 0.00 42.92 40.85 1yjj s ASP 16 CO 0.13 -0.13 -0.07 -0.69 -0.17 0.00 0.00 175.17 174.23 1yjj s VAL 17 N 1.48 3.26 0.88 1.11 1.01 -1.02 -4.86 120.40 122.25 1yjj s VAL 17 Ca 0.03 -0.55 -0.11 0.00 0.00 0.00 0.00 61.98 61.35 1yjj s VAL 17 Cb -0.16 -2.45 0.12 0.00 0.00 0.00 0.00 36.38 33.89 1yjj s VAL 17 CO 0.00 0.46 1.09 0.00 0.00 0.00 0.00 175.10 176.66 1yjj s ALA 18 N 1.11 1.64 0.36 5.51 0.00 -1.26 -2.26 121.76 126.87 1yjj s ALA 18 Ca 0.01 -0.04 -0.28 0.00 0.00 0.00 0.00 51.96 51.65 1yjj s ALA 18 Cb -0.15 -3.20 -0.11 0.00 0.00 0.00 0.00 23.12 19.67 1yjj s ALA 18 CO -0.01 -2.27 1.52 0.16 0.00 0.00 0.00 175.76 175.16 1yjj s ASP 19 N -3.43 6.32 0.00 0.00 1.47 -1.26 -1.64 116.67 118.13 1yjj s ASP 19 Ca 0.63 3.05 0.00 0.00 1.18 0.00 0.00 52.55 57.41 1yjj s ASP 19 Cb -0.18 -2.66 0.00 0.00 -0.34 0.00 0.00 42.92 39.74 1yjj s ASP 19 CO 0.57 -0.90 0.00 0.61 0.68 0.00 0.00 175.17 176.12 1yjj n GLY 20 N 0.83 1.22 3.87 2.12 0.00 -0.91 -4.98 105.19 107.34 1yjj n GLY 20 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 1yjj n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1yjj s VAL 21 N -3.63 4.91 0.05 1.61 1.01 -0.65 -4.83 120.40 118.87 1yjj s VAL 21 Ca 0.00 0.56 -0.12 0.00 0.00 0.00 0.00 61.98 62.42 1yjj s VAL 21 Cb 0.00 -3.64 -0.06 0.00 0.00 0.00 0.00 36.38 32.68 1yjj s VAL 21 CO 0.00 -0.01 0.41 -0.94 0.00 0.00 0.00 175.10 174.57 1yjj s SER 22 N -2.22 6.73 0.25 3.32 1.04 -1.26 -1.64 113.70 119.92 1yjj s SER 22 Ca 0.45 0.89 0.09 0.00 0.48 0.00 0.00 55.95 57.86 1yjj s SER 22 Cb -0.12 -2.22 0.49 0.00 0.10 0.00 0.00 66.02 64.27 1yjj s SER 22 CO 0.21 0.23 1.13 0.18 0.98 0.00 0.00 173.24 175.97 1yjj n LEU 23 N 1.30 0.23 0.10 2.42 4.77 -1.20 0.55 117.00 125.17 1yjj n LEU 23 Ca -0.10 0.46 -0.22 0.00 -0.03 0.00 0.00 56.01 56.11 1yjj n LEU 23 Cb 0.52 -0.40 -0.15 0.00 -2.33 0.00 0.00 43.42 41.06 1yjj n LEU 23 CO 0.40 -0.54 -0.37 0.00 -1.33 0.00 0.00 177.39 175.55 1yjj h MET 24 N 0.00 0.42 0.70 3.23 -0.00 -1.77 -3.00 114.93 114.50 1yjj h MET 24 Ca 0.00 -0.71 -0.03 0.00 -0.00 0.00 0.00 59.70 58.95 1yjj h MET 24 Cb 0.65 0.27 0.01 0.00 -0.00 0.00 0.00 31.60 32.53 1yjj h MET 24 CO 0.00 1.32 -0.34 1.96 -0.00 0.00 0.00 176.91 179.86 1yjj h GLN 25 N 0.11 -0.91 0.00 -0.10 1.08 -0.21 -1.94 115.11 113.15 1yjj h GLN 25 Ca -0.29 0.06 -0.03 0.00 -1.45 0.00 0.00 58.65 56.95 1yjj h GLN 25 Cb 2.11 0.21 -0.00 0.00 -0.05 0.00 0.00 27.48 29.74 1yjj h GLN 25 CO 0.21 -0.60 -0.13 0.00 -0.95 0.00 0.00 178.83 177.36 1yjj h ALA 26 N -0.65 1.61 0.20 3.87 0.00 -1.70 -2.97 119.26 119.63 1yjj h ALA 26 Ca -0.10 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 1yjj h ALA 26 Cb 0.72 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1yjj h ALA 26 CO 0.16 0.17 -0.10 0.00 0.00 0.00 0.00 179.25 179.48 1yjj h ALA 27 N 1.87 -0.27 -0.06 0.00 0.00 -1.31 -1.95 119.26 117.53 1yjj h ALA 27 Ca -0.00 -0.15 0.02 0.00 0.00 0.00 0.00 54.91 54.77 1yjj h ALA 27 Cb 0.26 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1yjj h ALA 27 CO 0.02 -0.52 0.32 0.28 0.00 0.00 0.00 179.25 179.35 1yjj h VAL 28 N -0.53 0.07 0.00 0.00 2.07 -1.20 0.16 116.25 116.83 1yjj h VAL 28 Ca -0.03 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.41 1yjj h VAL 28 Cb 0.40 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 1yjj h VAL 28 CO 0.05 0.00 -1.59 -0.24 0.02 0.00 0.00 177.57 175.80 1yjj n SER 29 N -3.05 0.47 -1.51 0.57 2.88 -0.98 -4.03 113.62 107.97 1yjj n SER 29 Ca -0.01 0.19 0.10 0.00 -1.33 0.00 0.00 58.87 57.83 1yjj n SER 29 Cb 0.39 0.96 0.35 0.00 -0.75 0.00 0.00 64.21 65.16 1yjj n SER 29 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1yjj n ASN 30 N -2.60 4.54 -1.29 -3.46 3.02 -0.03 -4.93 115.26 110.53 1yjj n ASN 30 Ca -0.07 -2.34 -0.10 0.00 -0.03 0.00 0.00 54.58 52.04 1yjj n ASN 30 Cb 0.69 -0.55 0.00 0.00 -0.61 0.00 0.00 39.78 39.32 1yjj n ASN 30 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1yjj n GLY 31 N 1.23 0.02 0.02 7.41 0.00 -0.87 -4.91 105.19 108.09 1yjj n GLY 31 Ca 0.25 -0.43 -0.01 0.00 0.00 0.00 0.00 46.02 45.84 1yjj n GLY 31 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1yjj n ILE 32 N -3.94 0.26 1.30 -0.61 5.41 -0.77 -4.62 119.36 116.39 1yjj n ILE 32 Ca -0.09 -0.20 0.07 0.00 1.00 0.00 0.00 62.75 63.53 1yjj n ILE 32 Cb 0.58 -0.45 0.43 0.00 -0.71 0.00 0.00 39.64 39.48 1yjj n ILE 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1yjj n TYR 33 N -2.04 0.00 0.00 1.39 9.36 -1.19 -4.52 117.16 120.16 1yjj n TYR 33 Ca -0.06 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.16 1yjj n TYR 33 Cb 0.51 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.22 1yjj n TYR 33 CO 0.00 0.00 0.00 -0.40 0.22 0.00 0.00 176.86 176.68 1yjj n ASP 34 N -0.85 0.00 -4.96 2.98 5.75 -1.26 -4.69 116.55 113.53 1yjj n ASP 34 Ca 0.11 -0.61 -0.20 0.00 -0.01 0.00 0.00 54.79 54.07 1yjj n ASP 34 Cb 0.05 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.12 1yjj n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.11 0.00 0.00 177.20 176.58 1yjj s ILE 35 N 1.22 4.69 0.34 2.12 2.07 -1.26 -4.98 121.20 125.40 1yjj s ILE 35 Ca 0.00 -1.05 0.15 0.00 -1.41 0.00 0.00 60.65 58.34 1yjj s ILE 35 Cb 0.00 -3.63 0.33 0.00 0.13 0.00 0.00 42.46 39.30 1yjj s ILE 35 CO 0.00 -0.26 1.64 0.58 -1.91 0.00 0.00 174.94 174.99 1yjj h VAL 36 N 1.10 0.23 -5.27 4.00 2.07 -1.84 -3.45 116.25 113.10 1yjj h VAL 36 Ca -0.49 -0.08 -0.07 0.00 0.82 0.00 0.00 66.70 66.87 1yjj h VAL 36 Cb 1.24 -0.03 0.06 0.00 -1.52 0.00 0.00 31.29 31.04 1yjj h VAL 36 CO 0.58 0.04 -0.25 0.61 0.02 0.00 0.00 177.57 178.57 1yjj n GLY 37 N -1.30 -1.15 0.00 2.17 0.00 -1.26 -4.97 105.19 98.68 1yjj n GLY 37 Ca 0.32 0.47 0.00 0.00 0.00 0.00 0.00 46.02 46.81 1yjj n GLY 37 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1yjj n ASP 38 N -2.17 0.00 0.00 1.61 9.92 -1.26 -3.61 116.55 121.04 1yjj n ASP 38 Ca -0.02 0.69 0.10 0.00 -0.53 0.00 0.00 54.79 55.03 1yjj n ASP 38 Cb 0.54 -0.41 0.57 0.00 -0.64 0.00 0.00 41.12 41.18 1yjj n ASP 38 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1yjj n GLY 40 N 0.79 0.89 0.00 0.00 0.00 -1.24 -2.56 105.19 103.07 1yjj n GLY 40 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1yjj n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yjj n GLY 41 N -2.00 1.77 1.88 -0.02 0.00 -1.26 -5.00 105.19 100.57 1yjj n GLY 41 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1yjj n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1yjj n SER 42 N 0.00 5.05 -3.36 1.61 2.88 -1.06 -4.78 113.62 113.96 1yjj n SER 42 Ca 0.00 -3.01 -0.18 0.00 -1.33 0.00 0.00 58.87 54.35 1yjj n SER 42 Cb 0.00 -0.71 0.05 0.00 -0.75 0.00 0.00 64.21 62.80 1yjj n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1yjj n ALA 43 N 0.22 -2.52 -1.96 -1.46 0.00 -1.26 -4.92 120.51 108.61 1yjj n ALA 43 Ca 0.33 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.76 1yjj n ALA 43 Cb 1.24 -4.40 0.00 0.00 0.00 0.00 0.00 19.45 16.30 1yjj n ALA 43 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1yjj n SER 44 N -2.79 0.00 -0.98 0.00 3.41 -1.26 -4.98 113.62 107.02 1yjj n SER 44 Ca -0.07 -1.61 0.00 0.00 -0.26 0.00 0.00 58.87 56.93 1yjj n SER 44 Cb 0.59 -0.12 0.00 0.00 -0.26 0.00 0.00 64.21 64.42 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1yjj n ALA 46 N -3.00 1.79 -0.19 0.00 0.00 -1.26 -4.75 120.51 113.10 1yjj n ALA 46 Ca 0.00 -0.77 0.15 0.00 0.00 0.00 0.00 53.44 52.82 1yjj n ALA 46 Cb 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19.45 19.92 1yjj n ALA 46 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1yjj h THR 47 N 0.61 0.80 -0.22 0.00 2.02 -1.86 -1.39 112.91 112.86 1yjj h THR 47 Ca 0.00 -0.17 -0.14 0.00 0.77 0.00 0.00 66.41 66.87 1yjj h THR 47 Cb 0.51 0.27 -0.07 0.00 -1.74 0.00 0.00 68.15 67.12 1yjj h THR 47 CO 0.00 0.09 0.18 0.00 0.37 0.00 0.00 175.52 176.16 1yjj s HIS 49 N -0.82 1.63 0.28 0.00 5.04 -0.53 -2.83 115.29 118.07 1yjj s HIS 49 Ca 0.14 0.68 0.00 0.00 -1.54 0.00 0.00 55.06 54.34 1yjj s HIS 49 Cb 0.11 -4.05 -0.02 0.00 0.04 0.00 0.00 32.58 28.65 1yjj s HIS 49 CO 0.00 -3.08 0.30 0.14 -2.34 0.00 0.00 174.74 169.76 1yjj s VAL 50 N 7.68 0.00 -0.21 0.89 -7.23 -1.15 -4.50 120.40 115.87 1yjj s VAL 50 Ca 0.84 -1.84 0.02 0.00 -1.81 0.00 0.00 61.98 59.18 1yjj s VAL 50 Cb -0.23 -2.50 0.04 0.00 0.56 0.00 0.00 36.38 34.25 1yjj s VAL 50 CO 0.32 0.00 -0.15 -0.31 -0.31 0.00 0.00 175.10 174.65 1yjj s TYR 51 N -3.64 2.87 -0.03 2.82 2.02 0.56 -2.78 117.35 119.17 1yjj s TYR 51 Ca 0.36 -1.87 -0.22 0.00 -0.37 0.00 0.00 57.07 54.97 1yjj s TYR 51 Cb 0.03 -1.86 -0.05 0.00 -0.40 0.00 0.00 41.96 39.68 1yjj s TYR 51 CO 0.19 -0.82 0.64 0.08 -1.57 0.00 0.00 175.55 174.08 1yjj s VAL 52 N 1.25 4.95 -0.17 0.71 1.01 -1.26 0.24 120.40 127.12 1yjj s VAL 52 Ca -0.01 1.34 -0.38 0.00 0.00 0.00 0.00 61.98 62.93 1yjj s VAL 52 Cb -0.16 -3.98 -0.15 0.00 0.00 0.00 0.00 36.38 32.09 1yjj s VAL 52 CO -0.09 0.35 1.74 0.59 0.00 0.00 0.00 175.10 177.69 1yjj n ASN 53 N 3.14 2.63 0.00 3.32 4.13 0.10 -4.67 115.26 123.92 1yjj n ASN 53 Ca -0.04 1.05 0.00 0.00 1.68 0.00 0.00 54.58 57.27 1yjj n ASN 53 Cb 0.51 -1.22 0.00 0.00 -1.54 0.00 0.00 39.78 37.53 1yjj n ASN 53 CO 0.00 0.00 0.00 -1.84 0.28 0.00 0.00 177.26 175.70 1yjj n GLU 54 N 5.37 0.00 0.08 3.52 0.28 -1.26 -0.60 120.64 128.03 1yjj n GLU 54 Ca 0.24 0.08 0.12 0.00 -0.16 0.00 0.00 57.16 57.45 1yjj n GLU 54 Cb 0.19 -1.65 0.22 0.00 1.43 0.00 0.00 31.44 31.62 1yjj n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj h ALA 55 N 0.70 0.69 -0.00 -1.84 0.00 -1.97 -3.34 119.26 113.51 1yjj h ALA 55 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1yjj h ALA 55 Cb 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1yjj h ALA 55 CO 0.00 0.00 -0.16 1.19 0.00 0.00 0.00 179.25 180.28 1yjj n PHE 56 N -2.22 0.00 -0.05 0.00 3.01 0.23 -4.62 117.46 113.81 1yjj n PHE 56 Ca 0.04 0.00 -0.16 0.00 1.01 0.00 0.00 57.45 58.34 1yjj n PHE 56 Cb 0.45 0.00 -0.06 0.00 -0.01 0.00 0.00 39.48 39.86 1yjj n PHE 56 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 1yjj h THR 57 N 0.41 1.29 -0.05 4.37 1.35 -1.67 -0.38 112.91 118.22 1yjj h THR 57 Ca 0.00 -1.83 0.00 0.00 -0.55 0.00 0.00 66.41 64.03 1yjj h THR 57 Cb 0.17 1.85 0.00 0.00 -1.73 0.00 0.00 68.15 68.44 1yjj h THR 57 CO 0.00 0.58 0.00 -0.90 -0.25 0.00 0.00 175.52 174.95 1yjj n ASP 58 N -4.02 0.51 -0.06 5.36 5.75 -1.26 -3.74 116.55 119.08 1yjj n ASP 58 Ca -0.06 -1.51 -0.11 0.00 -0.01 0.00 0.00 54.79 53.10 1yjj n ASP 58 Cb 0.67 -0.03 -0.05 0.00 -1.03 0.00 0.00 41.12 40.68 1yjj n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1yjj n LYS 59 N -0.45 0.28 -2.38 0.11 5.02 -1.12 -5.00 118.16 114.62 1yjj n LYS 59 Ca 0.14 0.09 -0.33 0.00 -2.02 0.00 0.00 58.31 56.19 1yjj n LYS 59 Cb 0.14 -1.08 -0.02 0.00 -0.02 0.00 0.00 35.03 34.05 1yjj n LYS 59 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1yjj s VAL 60 N -2.23 3.89 -0.36 -0.18 1.01 -0.17 -4.88 120.40 117.48 1yjj s VAL 60 Ca -0.17 1.06 -0.40 0.00 0.00 0.00 0.00 61.98 62.47 1yjj s VAL 60 Cb 0.05 -3.46 -0.15 0.00 0.00 0.00 0.00 36.38 32.82 1yjj s VAL 60 CO 0.24 -0.37 1.93 -0.81 0.00 0.00 0.00 175.10 176.09 1yjj n PRO 61 N -1.35 0.84 -1.48 2.72 -0.04 -1.26 -4.82 135.00 129.61 1yjj n PRO 61 Ca 0.09 0.28 -0.50 0.00 -0.04 0.00 0.00 63.50 63.33 1yjj n PRO 61 Cb 0.53 -2.05 -0.04 0.00 -0.04 0.00 0.00 33.50 31.90 1yjj n PRO 61 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1yjj n ALA 62 N 6.89 -2.31 -1.76 0.55 0.00 -1.26 -4.86 120.51 117.77 1yjj n ALA 62 Ca 0.36 0.47 -0.38 0.00 0.00 0.00 0.00 53.44 53.89 1yjj n ALA 62 Cb 0.11 -1.77 0.02 0.00 0.00 0.00 0.00 19.45 17.81 1yjj n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1yjj s ALA 63 N -0.66 2.85 0.54 0.00 0.00 -1.26 -5.01 121.76 118.21 1yjj s ALA 63 Ca 0.70 1.14 -0.07 0.00 0.00 0.00 0.00 51.96 53.73 1yjj s ALA 63 Cb -0.95 -3.48 -0.03 0.00 0.00 0.00 0.00 23.12 18.65 1yjj s ALA 63 CO 0.56 -1.07 0.89 0.54 0.00 0.00 0.00 175.76 176.68 1yjj s ASN 64 N -1.19 6.21 0.15 0.00 4.22 -1.26 -4.94 114.94 118.13 1yjj s ASN 64 Ca 0.69 1.10 0.12 0.00 -2.14 0.00 0.00 52.86 52.63 1yjj s ASN 64 Cb -0.35 -2.30 0.60 0.00 1.28 0.00 0.00 41.25 40.48 1yjj s ASN 64 CO 0.41 -0.72 1.36 -1.84 -2.04 0.00 0.00 177.10 174.26 1yjj n GLU 65 N -2.47 0.07 0.03 3.55 0.28 -1.26 -1.67 120.64 119.17 1yjj n GLU 65 Ca 0.03 0.54 -0.05 0.00 -0.16 0.00 0.00 57.16 57.52 1yjj n GLU 65 Cb 0.55 -1.72 0.16 0.00 1.43 0.00 0.00 31.44 31.87 1yjj n GLU 65 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj h ARG 66 N 0.00 0.45 -0.03 3.44 3.08 -1.98 -3.09 114.38 116.25 1yjj h ARG 66 Ca 0.00 -0.21 -0.25 0.00 0.07 0.00 0.00 59.98 59.59 1yjj h ARG 66 Cb 0.04 -0.01 0.02 0.00 0.08 0.00 0.00 29.97 30.10 1yjj h ARG 66 CO 0.00 0.75 -0.96 0.93 -1.07 0.00 0.00 179.97 179.62 1yjj h GLU 67 N 0.38 0.70 -0.89 0.04 5.08 -1.70 -3.09 114.58 115.10 1yjj h GLU 67 Ca 0.04 -0.72 0.19 0.00 -1.00 0.00 0.00 59.36 57.88 1yjj h GLU 67 Cb 0.82 0.19 -0.07 0.00 0.50 0.00 0.00 28.75 30.19 1yjj h GLU 67 CO 0.07 1.30 0.59 0.82 -1.00 0.00 0.00 179.01 180.78 1yjj h ILE 68 N 0.38 0.70 0.01 3.13 5.03 -1.56 0.85 117.51 126.05 1yjj h ILE 68 Ca -0.11 -0.15 -0.20 0.00 -0.12 0.00 0.00 64.86 64.28 1yjj h ILE 68 Cb 1.61 0.22 -0.02 0.00 -3.03 0.00 0.00 36.82 35.60 1yjj h ILE 68 CO 0.19 0.08 -0.93 1.23 -0.68 0.00 0.00 178.15 178.04 1yjj h GLY 69 N 0.45 0.05 1.73 5.37 0.00 -1.55 -3.12 103.07 105.99 1yjj h GLY 69 Ca 0.46 -0.10 -0.25 0.00 0.00 0.00 0.00 47.33 47.44 1yjj h GLY 69 CO -0.18 0.09 -1.18 -0.33 0.00 0.00 0.00 176.54 174.93 1yjj h MET 70 N 0.02 0.17 0.00 4.80 2.86 -0.63 -3.14 114.93 119.01 1yjj h MET 70 Ca -0.02 -0.30 -0.00 0.00 -2.06 0.00 0.00 59.70 57.32 1yjj h MET 70 Cb 1.63 0.11 -0.00 0.00 0.06 0.00 0.00 31.60 33.40 1yjj h MET 70 CO 0.13 1.13 -0.00 -0.07 1.06 0.00 0.00 176.91 179.15 1yjj h LEU 71 N 0.05 0.00 0.00 1.22 3.38 0.55 0.62 115.31 121.13 1yjj h LEU 71 Ca -0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1yjj h LEU 71 Cb 1.91 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.66 1yjj h LEU 71 CO 0.18 0.00 0.00 1.21 0.09 0.00 0.00 178.44 179.92 1yjj n GLU 72 N -4.40 0.34 -0.25 1.13 2.13 -1.18 -2.88 120.64 115.53 1yjj n GLU 72 Ca -0.03 0.04 0.07 0.00 0.66 0.00 0.00 57.16 57.90 1yjj n GLU 72 Cb 0.09 -1.50 0.20 0.00 0.27 0.00 0.00 31.44 30.50 1yjj n GLU 72 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1yjj s VAL 74 N -1.22 3.24 -0.07 0.00 -7.23 -1.12 -4.93 120.40 109.07 1yjj s VAL 74 Ca 0.30 0.40 0.14 0.00 -1.81 0.00 0.00 61.98 61.01 1yjj s VAL 74 Cb 0.17 -3.27 -0.18 0.00 0.56 0.00 0.00 36.38 33.66 1yjj s VAL 74 CO 0.18 -0.53 0.78 0.74 -0.31 0.00 0.00 175.10 175.97 1yjj h THR 75 N -0.88 0.76 -5.48 5.32 2.02 -1.88 -3.48 112.91 109.29 1yjj h THR 75 Ca -0.46 -2.46 -0.33 0.00 0.77 0.00 0.00 66.41 63.93 1yjj h THR 75 Cb 1.26 2.30 0.03 0.00 -1.74 0.00 0.00 68.15 70.00 1yjj h THR 75 CO 0.62 0.43 -0.01 0.00 0.37 0.00 0.00 175.52 176.93 1yjj n ALA 76 N -2.47 0.62 -2.35 6.16 0.00 -1.26 -5.02 120.51 116.19 1yjj n ALA 76 Ca -0.13 -1.42 -0.42 0.00 0.00 0.00 0.00 53.44 51.47 1yjj n ALA 76 Cb 0.96 0.34 -0.03 0.00 0.00 0.00 0.00 19.45 20.71 1yjj n ALA 76 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1yjj s GLU 77 N -3.97 4.42 0.42 0.00 2.56 -1.26 -5.01 118.70 115.86 1yjj s GLU 77 Ca 0.43 1.83 -0.21 0.00 0.00 0.00 0.00 54.97 57.02 1yjj s GLU 77 Cb -0.03 -3.32 -0.11 0.00 2.00 0.00 0.00 34.13 32.67 1yjj s GLU 77 CO 0.28 -0.27 0.94 -1.17 -0.56 0.00 0.00 175.26 174.48 1yjj s LEU 78 N 0.98 3.97 0.18 2.70 2.96 -1.26 -5.06 118.68 123.14 1yjj s LEU 78 Ca 0.59 1.69 0.07 0.00 -0.22 0.00 0.00 54.13 56.26 1yjj s LEU 78 Cb -0.31 -4.50 -0.04 0.00 0.50 0.00 0.00 46.19 41.84 1yjj s LEU 78 CO 0.30 -0.34 0.01 -0.54 -1.32 0.00 0.00 176.35 174.46 1yjj s LYS 79 N -3.11 2.45 0.49 1.98 -0.14 -1.26 -4.99 119.74 115.15 1yjj s LYS 79 Ca 0.61 -1.11 0.18 0.00 -1.36 0.00 0.00 55.97 54.29 1yjj s LYS 79 Cb -0.10 -2.37 1.22 0.00 -1.68 0.00 0.00 37.83 34.90 1yjj s LYS 79 CO 0.14 0.45 2.04 -1.00 -0.76 0.00 0.00 175.35 176.22 1yjj h PRO 80 N 2.60 0.15 -0.57 -1.68 0.13 -2.03 -1.24 132.00 129.37 1yjj h PRO 80 Ca -0.47 -0.01 -0.28 0.00 -0.87 0.00 0.00 66.00 64.38 1yjj h PRO 80 Cb 1.21 -0.03 -0.16 0.00 0.13 0.00 0.00 31.00 32.14 1yjj h PRO 80 CO 0.59 0.10 0.17 0.27 -0.23 0.00 0.00 178.00 178.90 1yjj n ASN 81 N -4.46 3.11 -4.67 1.44 0.23 -1.26 -5.03 115.26 104.62 1yjj n ASN 81 Ca 0.05 -3.64 -0.43 0.00 -0.53 0.00 0.00 54.58 50.03 1yjj n ASN 81 Cb 0.35 -0.70 -0.01 0.00 -2.08 0.00 0.00 39.78 37.34 1yjj n ASN 81 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1yjj n SER 82 N -1.03 2.43 -4.05 0.53 7.64 -0.47 -4.36 113.62 114.31 1yjj n SER 82 Ca 0.41 1.19 -0.11 0.00 1.01 0.00 0.00 58.87 61.38 1yjj n SER 82 Cb 1.25 -1.43 -0.11 0.00 -1.01 0.00 0.00 64.21 62.91 1yjj n SER 82 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1yjj s ARG 83 N -1.62 0.49 0.49 1.43 1.81 -1.12 -4.96 118.95 115.48 1yjj s ARG 83 Ca 0.58 -0.81 -0.05 0.00 -1.72 0.00 0.00 55.73 53.73 1yjj s ARG 83 Cb -0.61 -0.10 -0.03 0.00 -0.45 0.00 0.00 34.95 33.77 1yjj s ARG 83 CO 0.60 -0.01 0.79 -0.51 -0.68 0.00 0.00 175.30 175.49 1yjj s LEU 84 N -1.82 3.57 0.00 2.53 2.01 -1.26 -2.96 118.68 120.76 1yjj s LEU 84 Ca -0.08 0.81 0.16 0.00 0.01 0.00 0.00 54.13 55.03 1yjj s LEU 84 Cb -0.07 -3.73 0.33 0.00 0.01 0.00 0.00 46.19 42.73 1yjj s LEU 84 CO -0.02 -0.66 1.24 0.00 1.01 0.00 0.00 176.35 177.92 1yjj n GLN 87 N -2.20 4.21 -4.07 0.00 7.27 -1.26 -4.84 117.38 116.49 1yjj n GLN 87 Ca -0.11 -2.91 -0.35 0.00 0.07 0.00 0.00 57.00 53.71 1yjj n GLN 87 Cb 0.64 -2.06 -0.12 0.00 2.41 0.00 0.00 30.24 31.11 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1yjj s ILE 88 N -2.26 4.12 -0.26 1.69 -1.09 -1.26 -4.99 121.20 117.14 1yjj s ILE 88 Ca 0.51 -0.26 -0.10 0.00 -2.23 0.00 0.00 60.65 58.58 1yjj s ILE 88 Cb 0.36 -2.86 -0.04 0.00 -1.58 0.00 0.00 42.46 38.33 1yjj s ILE 88 CO 0.20 0.43 0.15 -0.63 -1.23 0.00 0.00 174.94 173.85 1yjj s ILE 89 N 0.90 4.99 0.59 2.92 1.09 -1.26 -3.25 121.20 127.18 1yjj s ILE 89 Ca 0.02 0.06 -0.13 0.00 -1.10 0.00 0.00 60.65 59.49 1yjj s ILE 89 Cb -0.14 -3.35 -0.05 0.00 -1.06 0.00 0.00 42.46 37.86 1yjj s ILE 89 CO 0.02 0.29 1.02 -0.32 -0.10 0.00 0.00 174.94 175.86 1yjj s MET 90 N 1.59 3.60 -0.02 2.79 1.75 -0.65 -4.82 119.30 123.54 1yjj s MET 90 Ca 0.07 0.89 -0.15 0.00 -1.25 0.00 0.00 55.69 55.24 1yjj s MET 90 Cb -0.15 -2.08 0.02 0.00 2.84 0.00 0.00 34.83 35.46 1yjj s MET 90 CO 0.08 -0.57 0.32 0.95 -0.65 0.00 0.00 175.02 175.15 1yjj s THR 91 N -2.92 0.05 0.22 10.11 -4.23 -1.26 -2.15 115.64 115.47 1yjj s THR 91 Ca 0.57 -0.44 -0.08 0.00 -1.18 0.00 0.00 61.69 60.57 1yjj s THR 91 Cb -0.12 -0.62 0.17 0.00 1.34 0.00 0.00 72.50 73.28 1yjj s THR 91 CO 0.45 -0.24 1.81 1.55 -0.54 0.00 0.00 174.62 177.66 1yjj h PRO 92 N 3.95 0.72 -0.80 3.99 0.13 -1.93 -1.24 132.00 136.82 1yjj h PRO 92 Ca -0.29 -0.04 0.10 0.00 -0.87 0.00 0.00 66.00 64.89 1yjj h PRO 92 Cb 1.18 -0.16 -0.06 0.00 0.13 0.00 0.00 31.00 32.09 1yjj h PRO 92 CO 0.39 0.48 0.52 1.05 -0.23 0.00 0.00 178.00 180.21 1yjj h GLU 93 N 0.74 0.70 -0.78 0.86 4.11 -2.01 0.58 114.58 118.77 1yjj h GLU 93 Ca 0.33 -0.04 0.00 0.00 0.07 0.00 0.00 59.36 59.72 1yjj h GLU 93 Cb 0.23 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1yjj h GLU 93 CO -0.20 0.46 0.00 1.28 0.07 0.00 0.00 179.01 180.62 1yjj n LEU 94 N -4.51 3.20 -4.69 3.06 4.77 -0.48 -4.94 117.00 113.41 1yjj n LEU 94 Ca 0.14 -1.62 -0.44 0.00 -0.03 0.00 0.00 56.01 54.06 1yjj n LEU 94 Cb 0.34 -0.57 -0.02 0.00 -2.33 0.00 0.00 43.42 40.84 1yjj n LEU 94 CO 0.32 0.43 1.00 -0.90 -1.33 0.00 0.00 177.39 176.91 1yjj n ASP 95 N 0.31 2.90 0.00 -1.43 5.68 0.19 -3.02 116.55 121.18 1yjj n ASP 95 Ca 0.13 1.17 0.00 0.00 -0.50 0.00 0.00 54.79 55.59 1yjj n ASP 95 Cb 0.68 -1.47 0.00 0.00 -1.14 0.00 0.00 41.12 39.20 1yjj n ASP 95 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1yjj n GLY 96 N 1.66 0.80 3.67 6.12 0.00 0.64 -4.73 105.19 113.35 1yjj n GLY 96 Ca 0.09 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.65 1yjj n GLY 96 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1yjj n ILE 97 N -0.81 0.02 -3.71 -0.61 0.13 -1.05 -4.78 119.36 108.54 1yjj n ILE 97 Ca 0.00 -0.00 -0.38 0.00 -1.10 0.00 0.00 62.75 61.27 1yjj n ILE 97 Cb 0.00 -1.57 -0.12 0.00 -0.84 0.00 0.00 39.64 37.11 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 2.80 0.00 0.00 176.55 178.66 1yjj s VAL 98 N 1.04 4.38 -0.20 9.51 1.01 -1.26 -1.18 120.40 133.70 1yjj s VAL 98 Ca 0.79 -0.38 -0.08 0.00 0.00 0.00 0.00 61.98 62.31 1yjj s VAL 98 Cb -0.67 -3.17 -0.04 0.00 0.00 0.00 0.00 36.38 32.50 1yjj s VAL 98 CO 0.38 0.17 0.08 -0.69 0.00 0.00 0.00 175.10 175.04 1yjj s VAL 99 N 1.59 4.78 -0.26 2.92 1.01 0.13 -0.72 120.40 129.86 1yjj s VAL 99 Ca 0.05 -0.03 -0.08 0.00 0.00 0.00 0.00 61.98 61.92 1yjj s VAL 99 Cb -0.16 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.01 1yjj s VAL 99 CO 0.05 0.42 0.09 -1.81 0.00 0.00 0.00 175.10 173.85 1yjj s ASP 100 N 0.69 5.26 -0.16 3.32 1.01 0.66 0.51 116.67 127.97 1yjj s ASP 100 Ca 0.04 -0.21 -0.05 0.00 0.71 0.00 0.00 52.55 53.04 1yjj s ASP 100 Cb -0.13 -1.95 -0.04 0.00 1.01 0.00 0.00 42.92 41.81 1yjj s ASP 100 CO 0.02 -0.05 0.02 -0.69 0.21 0.00 0.00 175.17 174.68 1yjj s VAL 101 N 1.63 4.46 0.49 -1.27 1.01 -0.04 0.21 120.40 126.89 1yjj s VAL 101 Ca 0.06 -0.16 -0.08 0.00 0.00 0.00 0.00 61.98 61.80 1yjj s VAL 101 Cb -0.15 -2.97 0.11 0.00 0.00 0.00 0.00 36.38 33.37 1yjj s VAL 101 CO 0.05 0.50 0.66 -0.81 0.00 0.00 0.00 175.10 175.50 1yjj n PRO 102 N 3.27 -0.70 0.17 2.72 -0.04 -1.26 -3.42 135.00 135.74 1yjj n PRO 102 Ca -0.17 -1.02 0.12 0.00 -0.04 0.00 0.00 63.50 62.38 1yjj n PRO 102 Cb 0.53 -0.69 0.10 0.00 -0.04 0.00 0.00 33.50 33.39 1yjj n PRO 102 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1yjj h ASP 103 N -0.91 0.00 -3.27 3.54 5.19 -1.96 -3.41 116.42 115.60 1yjj h ASP 103 Ca -0.21 -0.00 -0.57 0.00 -0.62 0.00 0.00 57.03 55.62 1yjj h ASP 103 Cb 0.59 0.00 -0.37 0.00 0.18 0.00 0.00 39.33 39.73 1yjj h ASP 103 CO 0.15 0.00 -0.81 -0.13 -3.12 0.00 0.00 179.24 175.33 1yjj s ARG 104 N -3.28 1.79 0.00 3.56 0.52 -1.26 -4.96 118.95 115.32 1yjj s ARG 104 Ca 0.04 -0.54 0.00 0.00 -0.52 0.00 0.00 55.73 54.70 1yjj s ARG 104 Cb 0.07 -2.03 0.00 0.00 0.52 0.00 0.00 34.95 33.51 1yjj s ARG 104 CO 0.72 -0.35 0.17 0.00 0.02 0.00 0.00 175.30 175.87 1yjj n GLN 105 N 4.82 0.51 -0.55 3.54 10.64 -1.26 -4.01 117.38 131.07 1yjj n GLN 105 Ca -0.14 -0.17 0.00 0.00 -1.83 0.00 0.00 57.00 54.86 1yjj n GLN 105 Cb 0.48 -0.60 0.00 0.00 -0.86 0.00 0.00 30.24 29.26 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10