#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 4.09 -0.19 1.43 -0.14 -1.26 -2.59 119.74 121.08 1yjj s LYS 2 Ca 0.00 0.69 -0.02 0.00 -1.36 0.00 0.00 55.97 55.28 1yjj s LYS 2 Cb 0.00 -3.67 -0.00 0.00 -1.68 0.00 0.00 37.83 32.48 1yjj s LYS 2 CO 0.00 -0.52 -0.11 0.08 -0.76 0.00 0.00 175.35 174.04 1yjj s VAL 3 N 2.73 2.88 -0.16 3.17 1.01 -0.05 -0.09 120.40 129.90 1yjj s VAL 3 Ca 0.31 -0.67 -0.04 0.00 0.00 0.00 0.00 61.98 61.57 1yjj s VAL 3 Cb -0.15 -2.26 -0.03 0.00 0.00 0.00 0.00 36.38 33.94 1yjj s VAL 3 CO 0.09 0.48 -0.03 -0.69 0.00 0.00 0.00 175.10 174.95 1yjj s VAL 4 N 1.21 3.94 -0.26 2.92 1.01 -0.34 -0.18 120.40 128.70 1yjj s VAL 4 Ca 0.02 -0.34 -0.06 0.00 0.00 0.00 0.00 61.98 61.60 1yjj s VAL 4 Cb -0.14 -2.73 -0.01 0.00 0.00 0.00 0.00 36.38 33.50 1yjj s VAL 4 CO -0.04 0.49 0.05 -0.31 0.00 0.00 0.00 175.10 175.29 1yjj s TYR 5 N 0.35 3.09 -0.41 5.22 1.51 0.02 0.21 117.35 127.33 1yjj s TYR 5 Ca -0.04 -0.80 -0.16 0.00 -1.01 0.00 0.00 57.07 55.07 1yjj s TYR 5 Cb -0.14 -2.22 0.02 0.00 -0.11 0.00 0.00 41.96 39.51 1yjj s TYR 5 CO 0.03 -0.50 0.34 0.08 -1.11 0.00 0.00 175.55 174.39 1yjj s VAL 6 N 1.53 5.21 1.14 0.71 1.01 0.21 -2.18 120.40 128.03 1yjj s VAL 6 Ca 0.04 -0.57 -0.19 0.00 0.00 0.00 0.00 61.98 61.26 1yjj s VAL 6 Cb -0.16 -3.96 0.28 0.00 0.00 0.00 0.00 36.38 32.53 1yjj s VAL 6 CO 0.02 -0.34 1.15 -1.54 0.00 0.00 0.00 175.10 174.38 1yjj n SER 7 N 5.29 -1.40 0.03 3.32 3.41 -0.59 -0.74 113.62 122.94 1yjj n SER 7 Ca -0.10 -1.26 -0.19 0.00 -0.26 0.00 0.00 58.87 57.07 1yjj n SER 7 Cb 0.47 -1.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.29 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 -2.42 0.52 0.00 7.33 2.07 -1.69 -3.05 115.15 117.92 1yjj h HIS 8 Ca -0.41 -0.34 0.00 0.00 -2.85 0.00 0.00 60.37 56.77 1yjj h HIS 8 Cb 1.22 -0.04 0.00 0.00 2.57 0.00 0.00 27.41 31.16 1yjj h HIS 8 CO 0.00 1.22 0.00 -0.40 -3.07 0.00 0.00 177.93 175.68 1yjj n ASP 9 N -4.20 0.00 0.00 3.10 5.75 -1.26 -4.78 116.55 115.16 1yjj n ASP 9 Ca -0.12 0.12 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 1yjj n ASP 9 Cb 0.74 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 40.59 1yjj n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 10 N -0.68 1.62 3.72 6.12 0.00 -1.15 -5.04 105.19 109.78 1yjj n GLY 10 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.36 2.81 -0.09 2.61 -1.32 -1.26 -4.66 115.64 111.36 1yjj s THR 11 Ca 0.00 0.60 -0.02 0.00 -1.21 0.00 0.00 61.69 61.07 1yjj s THR 11 Cb 0.00 -3.39 -0.03 0.00 -1.51 0.00 0.00 72.50 67.57 1yjj s THR 11 CO 0.00 0.06 -0.01 -0.13 -2.21 0.00 0.00 174.62 172.33 1yjj s ARG 12 N 0.70 3.06 -0.02 7.08 0.52 -1.26 -1.54 118.95 127.49 1yjj s ARG 12 Ca 0.66 -0.43 0.01 0.00 -0.52 0.00 0.00 55.73 55.44 1yjj s ARG 12 Cb -0.41 -2.79 0.01 0.00 0.52 0.00 0.00 34.95 32.27 1yjj s ARG 12 CO 0.34 0.64 -0.02 0.50 0.02 0.00 0.00 175.30 176.78 1yjj s ARG 13 N -0.70 0.27 -0.07 3.54 3.52 -0.92 -4.99 118.95 119.60 1yjj s ARG 13 Ca 0.11 -0.02 0.03 0.00 -0.13 0.00 0.00 55.73 55.72 1yjj s ARG 13 Cb -0.12 -0.35 -0.02 0.00 -1.56 0.00 0.00 34.95 32.90 1yjj s ARG 13 CO 0.02 -0.03 -0.17 -1.21 -0.81 0.00 0.00 175.30 173.10 1yjj s GLU 14 N 0.44 2.71 0.39 5.12 8.01 -1.26 -0.80 118.70 133.30 1yjj s GLU 14 Ca -0.04 -0.75 0.06 0.00 0.01 0.00 0.00 54.97 54.25 1yjj s GLU 14 Cb -0.07 -2.37 -0.07 0.00 -4.31 0.00 0.00 34.13 27.30 1yjj s GLU 14 CO -0.01 0.47 0.02 -0.51 0.01 0.00 0.00 175.26 175.24 1yjj s LEU 15 N -0.33 2.67 -0.37 1.80 1.43 0.75 -4.92 118.68 119.70 1yjj s LEU 15 Ca 0.03 -1.37 -0.08 0.00 -1.03 0.00 0.00 54.13 51.67 1yjj s LEU 15 Cb -0.13 -0.75 0.05 0.00 0.03 0.00 0.00 46.19 45.40 1yjj s LEU 15 CO 0.02 -0.50 0.17 -0.62 0.23 0.00 0.00 176.35 175.66 1yjj s ASP 16 N -3.65 5.47 -0.23 2.29 2.15 -1.26 -0.87 116.67 120.58 1yjj s ASP 16 Ca 0.35 -1.30 -0.06 0.00 0.43 0.00 0.00 52.55 51.97 1yjj s ASP 16 Cb 0.10 -1.93 -0.02 0.00 -0.30 0.00 0.00 42.92 40.77 1yjj s ASP 16 CO 0.17 -0.42 0.04 -0.69 -0.17 0.00 0.00 175.17 174.10 1yjj s VAL 17 N 1.41 4.09 0.88 1.11 1.01 -1.07 -4.83 120.40 123.01 1yjj s VAL 17 Ca 0.01 -0.25 -0.11 0.00 0.00 0.00 0.00 61.98 61.63 1yjj s VAL 17 Cb -0.21 -2.89 0.12 0.00 0.00 0.00 0.00 36.38 33.40 1yjj s VAL 17 CO 0.03 0.37 1.09 0.00 0.00 0.00 0.00 175.10 176.59 1yjj s ALA 18 N 1.47 1.59 0.36 5.51 0.00 -1.26 -1.80 121.76 127.63 1yjj s ALA 18 Ca 0.05 0.08 -0.28 0.00 0.00 0.00 0.00 51.96 51.81 1yjj s ALA 18 Cb -0.15 -3.24 -0.11 0.00 0.00 0.00 0.00 23.12 19.62 1yjj s ALA 18 CO 0.02 -2.34 1.51 -0.40 0.00 0.00 0.00 175.76 174.55 1yjj n ASP 19 N -3.89 3.80 0.00 0.00 5.68 -1.26 -1.51 116.55 119.37 1yjj n ASP 19 Ca 0.08 1.21 0.00 0.00 -0.50 0.00 0.00 54.79 55.58 1yjj n ASP 19 Cb 0.54 -1.61 0.00 0.00 -1.14 0.00 0.00 41.12 38.91 1yjj n ASP 19 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1yjj n GLY 20 N 0.77 1.27 3.87 6.12 0.00 -0.84 -4.97 105.19 111.41 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 -3.59 4.92 0.05 1.61 1.01 -0.57 -4.84 120.40 119.00 1yjj s VAL 21 Ca 0.00 0.54 -0.15 0.00 0.00 0.00 0.00 61.98 62.37 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 0.46 -0.94 0.00 0.00 0.00 175.10 174.61 1yjj s SER 22 N -2.23 6.83 0.64 3.32 1.04 -1.26 -1.65 113.70 120.40 1yjj s SER 22 Ca 0.45 1.01 0.29 0.00 0.48 0.00 0.00 55.95 58.18 1yjj s SER 22 Cb -0.12 -2.26 1.56 0.00 0.10 0.00 0.00 66.02 65.30 1yjj s SER 22 CO 0.21 0.25 1.91 -0.07 0.98 0.00 0.00 173.24 176.52 1yjj h LEU 23 N 4.31 0.00 -0.32 2.42 3.38 -1.54 0.84 115.31 124.40 1yjj h LEU 23 Ca -0.50 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.30 1yjj h LEU 23 Cb 1.21 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.94 1yjj h LEU 23 CO 0.63 0.00 -0.77 -0.03 0.09 0.00 0.00 178.44 178.36 1yjj h MET 24 N 0.00 0.00 0.11 1.13 4.05 -1.79 -2.35 114.93 116.08 1yjj h MET 24 Ca 0.06 0.00 -0.01 0.00 -0.28 0.00 0.00 59.70 59.47 1yjj h MET 24 Cb 0.82 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.62 1yjj h MET 24 CO -0.00 0.77 -0.05 0.37 0.23 0.00 0.00 176.91 178.23 1yjj h GLN 25 N 0.00 -0.14 0.00 0.39 5.75 0.37 -3.01 115.11 118.47 1yjj h GLN 25 Ca -0.01 0.01 -0.07 0.00 -0.15 0.00 0.00 58.65 58.43 1yjj h GLN 25 Cb 1.44 0.03 -0.01 0.00 1.07 0.00 0.00 27.48 30.02 1yjj h GLN 25 CO 0.10 0.35 -0.33 0.00 -2.65 0.00 0.00 178.83 176.30 1yjj h ALA 26 N -0.07 1.34 -0.10 3.38 0.00 -1.59 -3.14 119.26 119.08 1yjj h ALA 26 Ca -0.02 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.58 1yjj h ALA 26 Cb 0.56 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1yjj h ALA 26 CO 0.02 0.41 -0.02 0.00 0.00 0.00 0.00 179.25 179.67 1yjj h ALA 27 N 1.67 0.14 -0.07 0.00 0.00 -1.47 -2.26 119.26 117.27 1yjj h ALA 27 Ca -0.00 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.72 1yjj h ALA 27 Cb 0.62 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1yjj h ALA 27 CO 0.04 -0.15 0.17 0.28 0.00 0.00 0.00 179.25 179.60 1yjj h VAL 28 N -0.12 0.18 0.00 0.00 2.07 -1.48 0.78 116.25 117.68 1yjj h VAL 28 Ca 0.03 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.55 1yjj h VAL 28 Cb 0.41 0.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 1yjj h VAL 28 CO 0.01 0.00 -1.11 -0.24 0.02 0.00 0.00 177.57 176.25 1yjj n SER 29 N -3.31 0.76 -1.27 0.57 2.88 -1.03 -3.80 113.62 108.42 1yjj n SER 29 Ca -0.01 0.29 0.10 0.00 -1.33 0.00 0.00 58.87 57.92 1yjj n SER 29 Cb 0.26 0.62 0.30 0.00 -0.75 0.00 0.00 64.21 64.63 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 -2.63 4.03 -1.54 -3.46 3.02 0.17 -4.95 115.26 109.91 1yjj n ASN 30 Ca -0.00 -2.20 -0.11 0.00 -0.03 0.00 0.00 54.58 52.23 1yjj n ASN 30 Cb 0.55 -0.47 0.01 0.00 -0.61 0.00 0.00 39.78 39.26 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 1.14 0.02 0.03 7.41 0.00 -0.61 -4.92 105.19 108.26 1yjj n GLY 31 Ca 0.22 -0.35 -0.03 0.00 0.00 0.00 0.00 46.02 45.86 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 -3.93 0.35 1.28 -0.61 5.41 -0.69 -4.64 119.36 116.54 1yjj n ILE 32 Ca -0.08 -0.18 0.00 0.00 1.00 0.00 0.00 62.75 63.49 1yjj n ILE 32 Cb 0.57 -0.80 0.00 0.00 -0.71 0.00 0.00 39.64 38.70 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 -2.41 0.00 -0.06 1.39 9.36 -1.22 -4.62 117.16 119.61 1yjj n TYR 33 Ca -0.09 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.13 1yjj n TYR 33 Cb 0.64 -0.01 0.00 0.00 -0.63 0.00 0.00 39.34 39.34 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 -0.41 0.00 -4.60 2.98 5.75 -1.26 -4.67 116.55 114.33 1yjj n ASP 34 Ca 0.00 -0.82 -0.27 0.00 -0.01 0.00 0.00 54.79 53.69 1yjj n ASP 34 Cb 0.02 -0.05 -0.09 0.00 -1.03 0.00 0.00 41.12 39.97 1yjj n ASP 34 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1yjj s ILE 35 N 1.74 3.38 -0.44 2.12 1.01 -1.26 -4.99 121.20 122.76 1yjj s ILE 35 Ca 0.00 -1.56 -0.20 0.00 0.00 0.00 0.00 60.65 58.89 1yjj s ILE 35 Cb 0.00 -2.68 -0.20 0.00 0.01 0.00 0.00 42.46 39.59 1yjj s ILE 35 CO 0.00 -0.10 1.72 0.52 0.00 0.00 0.00 174.94 177.08 1yjj n VAL 36 N 0.01 1.08 -1.55 2.92 0.31 -1.26 -4.82 118.33 115.01 1yjj n VAL 36 Ca -0.10 -0.85 -0.29 0.00 -0.01 0.00 0.00 64.34 63.09 1yjj n VAL 36 Cb 0.55 -2.08 -0.06 0.00 -0.91 0.00 0.00 33.84 31.33 1yjj n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1yjj n GLY 37 N 4.51 -0.01 0.28 2.92 0.00 -1.26 -4.78 105.19 106.84 1yjj n GLY 37 Ca 0.42 0.56 -0.13 0.00 0.00 0.00 0.00 46.02 46.87 1yjj n GLY 37 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1yjj h ASP 38 N 16.44 -0.54 0.23 1.61 3.32 -1.98 -3.06 116.42 132.43 1yjj h ASP 38 Ca -0.14 -0.08 0.00 0.00 0.02 0.00 0.00 57.03 56.84 1yjj h ASP 38 Cb 1.18 0.14 0.00 0.00 0.22 0.00 0.00 39.33 40.87 1yjj h ASP 38 CO 1.15 -0.15 -0.01 0.00 -1.72 0.00 0.00 179.24 178.51 1yjj n GLY 40 N 1.13 0.40 0.00 0.00 0.00 -1.16 -2.70 105.19 102.86 1yjj n GLY 40 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.64 1.32 1.81 -0.02 0.00 -1.26 -4.98 105.19 100.41 1yjj n GLY 41 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.07 1yjj n GLY 41 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1yjj n SER 42 N 0.00 5.29 -3.35 1.61 7.64 -1.10 -4.78 113.62 118.93 1yjj n SER 42 Ca 0.00 -2.89 -0.17 0.00 1.01 0.00 0.00 58.87 56.82 1yjj n SER 42 Cb 0.00 -0.68 0.04 0.00 -1.01 0.00 0.00 64.21 62.56 1yjj n SER 42 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1yjj n ALA 43 N 0.49 -2.53 -1.33 -0.43 0.00 -1.26 -4.92 120.51 110.54 1yjj n ALA 43 Ca 0.27 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.70 1yjj n ALA 43 Cb 1.15 -4.17 0.00 0.00 0.00 0.00 0.00 19.45 16.43 1yjj n ALA 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1yjj n SER 44 N -2.73 0.00 -0.90 0.00 2.88 -1.26 -4.94 113.62 106.67 1yjj n SER 44 Ca -0.07 -1.00 0.00 0.00 -1.33 0.00 0.00 58.87 56.47 1yjj n SER 44 Cb 0.59 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.05 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1yjj n ALA 46 N -3.00 2.62 0.09 0.00 0.00 -1.26 -4.74 120.51 114.22 1yjj n ALA 46 Ca 0.00 -2.56 0.07 0.00 0.00 0.00 0.00 53.44 50.95 1yjj n ALA 46 Cb 0.00 -0.70 -0.01 0.00 0.00 0.00 0.00 19.45 18.74 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 5.95 0.25 -0.33 0.00 2.02 -1.78 -3.34 112.91 115.69 1yjj h THR 47 Ca -0.17 -1.45 -0.21 0.00 0.77 0.00 0.00 66.41 65.34 1yjj h THR 47 Cb 1.69 1.82 -0.10 0.00 -1.74 0.00 0.00 68.15 69.82 1yjj h THR 47 CO 0.12 0.14 0.27 0.00 0.37 0.00 0.00 175.52 176.42 1yjj s HIS 49 N -1.22 2.03 0.28 0.00 5.04 -1.25 -2.12 115.29 118.05 1yjj s HIS 49 Ca 0.21 0.43 -0.04 0.00 -1.54 0.00 0.00 55.06 54.12 1yjj s HIS 49 Cb 0.17 -3.94 -0.01 0.00 0.04 0.00 0.00 32.58 28.83 1yjj s HIS 49 CO 0.00 -3.28 0.37 0.14 -2.34 0.00 0.00 174.74 169.63 1yjj s VAL 50 N 4.89 0.00 -0.24 0.89 -7.23 -1.06 -4.58 120.40 113.07 1yjj s VAL 50 Ca 0.73 -1.69 -0.01 0.00 -1.81 0.00 0.00 61.98 59.20 1yjj s VAL 50 Cb -0.28 -2.46 0.03 0.00 0.56 0.00 0.00 36.38 34.23 1yjj s VAL 50 CO 0.29 0.00 -0.08 -0.31 -0.31 0.00 0.00 175.10 174.70 1yjj s TYR 51 N -3.67 3.06 -0.12 2.82 2.02 0.50 -2.95 117.35 119.02 1yjj s TYR 51 Ca 0.31 -1.64 -0.20 0.00 -0.37 0.00 0.00 57.07 55.17 1yjj s TYR 51 Cb 0.02 -2.03 -0.04 0.00 -0.40 0.00 0.00 41.96 39.51 1yjj s TYR 51 CO 0.15 -0.75 0.59 0.08 -1.57 0.00 0.00 175.55 174.05 1yjj s VAL 52 N 1.30 5.10 -0.14 0.71 1.01 -1.26 0.23 120.40 127.35 1yjj s VAL 52 Ca -0.00 1.17 -0.38 0.00 0.00 0.00 0.00 61.98 62.76 1yjj s VAL 52 Cb -0.17 -3.92 -0.15 0.00 0.00 0.00 0.00 36.38 32.15 1yjj s VAL 52 CO -0.05 0.25 1.69 -0.46 0.00 0.00 0.00 175.10 176.53 1yjj n ASN 53 N 4.05 2.52 0.00 3.32 6.94 -0.11 -4.67 115.26 127.31 1yjj n ASN 53 Ca -0.04 1.06 0.00 0.00 -0.02 0.00 0.00 54.58 55.58 1yjj n ASN 53 Cb 0.51 -1.22 0.00 0.00 -2.36 0.00 0.00 39.78 36.71 1yjj n ASN 53 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 177.26 174.39 1yjj n GLU 54 N 4.99 0.00 0.08 -3.83 0.28 -1.26 -1.20 120.64 119.71 1yjj n GLU 54 Ca 0.24 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.35 1yjj n GLU 54 Cb 0.19 -1.45 0.13 0.00 1.43 0.00 0.00 31.44 31.73 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 0.92 0.58 -0.00 -1.84 0.00 -1.97 -3.35 119.26 113.61 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1yjj h ALA 55 CO 0.00 0.00 -0.17 1.19 0.00 0.00 0.00 179.25 180.27 1yjj n PHE 56 N -2.30 0.00 -0.11 0.00 3.01 -0.34 -4.53 117.46 113.20 1yjj n PHE 56 Ca 0.02 0.00 -0.10 0.00 1.01 0.00 0.00 57.45 58.38 1yjj n PHE 56 Cb 0.47 0.00 0.04 0.00 -0.01 0.00 0.00 39.48 39.98 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 0.15 1.27 -0.01 4.37 1.35 -1.69 0.28 112.91 118.64 1yjj h THR 57 Ca 0.00 -1.42 0.00 0.00 -0.55 0.00 0.00 66.41 64.44 1yjj h THR 57 Cb 0.12 1.25 0.00 0.00 -1.73 0.00 0.00 68.15 67.79 1yjj h THR 57 CO 0.00 0.48 -0.12 -0.90 -0.25 0.00 0.00 175.52 174.73 1yjj n ASP 58 N -4.09 0.94 -0.13 5.36 5.75 -1.26 -3.91 116.55 119.21 1yjj n ASP 58 Ca -0.01 -0.99 -0.28 0.00 -0.01 0.00 0.00 54.79 53.50 1yjj n ASP 58 Cb 0.47 0.03 -0.10 0.00 -1.03 0.00 0.00 41.12 40.49 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 -0.51 0.60 -2.01 0.11 4.76 -0.98 -4.93 118.16 115.19 1yjj n LYS 59 Ca 0.16 0.29 -0.33 0.00 -2.87 0.00 0.00 58.31 55.55 1yjj n LYS 59 Cb 0.31 -1.53 0.02 0.00 -1.84 0.00 0.00 35.03 32.00 1yjj n LYS 59 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1yjj s VAL 60 N -2.49 3.51 -0.05 -0.18 0.11 0.95 -4.90 120.40 117.36 1yjj s VAL 60 Ca -0.37 0.76 -0.35 0.00 -2.93 0.00 0.00 61.98 59.09 1yjj s VAL 60 Cb 0.13 -3.27 -0.13 0.00 -1.53 0.00 0.00 36.38 31.58 1yjj s VAL 60 CO 0.52 -0.38 1.79 -0.81 -3.33 0.00 0.00 175.10 172.88 1yjj n PRO 61 N -1.99 2.05 -1.51 1.54 -0.04 -1.26 -4.85 135.00 128.95 1yjj n PRO 61 Ca 0.10 0.75 -0.55 0.00 -0.04 0.00 0.00 63.50 63.75 1yjj n PRO 61 Cb 0.52 -2.56 -0.07 0.00 -0.04 0.00 0.00 33.50 31.36 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 5.70 -2.87 -0.98 0.55 0.00 -1.26 -4.85 120.51 116.80 1yjj n ALA 62 Ca 0.22 0.55 -0.33 0.00 0.00 0.00 0.00 53.44 53.87 1yjj n ALA 62 Cb 0.28 -1.81 0.13 0.00 0.00 0.00 0.00 19.45 18.04 1yjj n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1yjj n ALA 63 N 1.41 -0.95 -2.16 0.00 0.00 -1.26 -4.98 120.51 112.57 1yjj n ALA 63 Ca 0.19 -0.42 -0.32 0.00 0.00 0.00 0.00 53.44 52.89 1yjj n ALA 63 Cb 0.14 -2.08 -0.05 0.00 0.00 0.00 0.00 19.45 17.45 1yjj n ALA 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1yjj s ASN 64 N -2.10 6.70 0.44 0.00 2.20 -1.26 -4.93 114.94 115.99 1yjj s ASN 64 Ca 0.67 1.23 0.24 0.00 -0.94 0.00 0.00 52.86 54.07 1yjj s ASN 64 Cb -0.27 -2.36 1.33 0.00 -2.00 0.00 0.00 41.25 37.95 1yjj s ASN 64 CO 0.57 -0.25 1.72 1.05 -2.94 0.00 0.00 177.10 177.24 1yjj h GLU 65 N 1.99 0.00 -0.04 3.55 4.11 -2.01 0.28 114.58 122.47 1yjj h GLU 65 Ca -0.48 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 58.77 1yjj h GLU 65 Cb 1.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1yjj h GLU 65 CO 0.65 0.00 -0.76 0.00 0.07 0.00 0.00 179.01 178.97 1yjj h ARG 66 N 0.00 0.28 -0.66 1.06 3.08 -1.98 -2.99 114.38 113.17 1yjj h ARG 66 Ca 0.00 -0.25 -0.08 0.00 0.07 0.00 0.00 59.98 59.72 1yjj h ARG 66 Cb 0.28 0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.37 1yjj h ARG 66 CO 0.00 0.91 0.11 1.49 -1.07 0.00 0.00 179.97 181.41 1yjj h GLU 67 N 0.19 1.10 -0.73 0.04 4.81 -0.80 -2.83 114.58 116.36 1yjj h GLU 67 Ca -0.03 -0.29 0.02 0.00 -0.13 0.00 0.00 59.36 58.92 1yjj h GLU 67 Cb 1.33 -0.13 -0.04 0.00 0.63 0.00 0.00 28.75 30.54 1yjj h GLU 67 CO 0.12 1.00 0.48 0.82 -0.73 0.00 0.00 179.01 180.71 1yjj h ILE 68 N 1.03 1.16 -0.06 2.32 5.03 -1.45 0.63 117.51 126.17 1yjj h ILE 68 Ca 0.20 -0.33 -0.20 0.00 -0.12 0.00 0.00 64.86 64.42 1yjj h ILE 68 Cb 0.44 0.12 -0.00 0.00 -3.03 0.00 0.00 36.82 34.35 1yjj h ILE 68 CO 0.01 0.17 -0.79 1.23 -0.68 0.00 0.00 178.15 178.10 1yjj h GLY 69 N 0.96 0.46 1.56 5.37 0.00 -1.45 0.18 103.07 110.15 1yjj h GLY 69 Ca 0.28 -0.69 -0.26 0.00 0.00 0.00 0.00 47.33 46.65 1yjj h GLY 69 CO -0.07 0.61 -1.30 0.00 0.00 0.00 0.00 176.54 175.79 1yjj h MET 70 N 0.27 0.13 -0.24 4.80 -0.00 -1.36 -3.28 114.93 115.25 1yjj h MET 70 Ca -0.04 -0.23 -0.15 0.00 -0.00 0.00 0.00 59.70 59.28 1yjj h MET 70 Cb 1.38 0.09 -0.01 0.00 -0.00 0.00 0.00 31.60 33.06 1yjj h MET 70 CO 0.14 1.02 -0.46 1.25 -0.00 0.00 0.00 176.91 178.85 1yjj h LEU 71 N 0.04 0.67 0.00 -0.10 7.12 0.28 -1.01 115.31 122.30 1yjj h LEU 71 Ca -0.14 -0.32 0.00 0.00 0.13 0.00 0.00 57.88 57.55 1yjj h LEU 71 Cb 1.92 -0.19 0.00 0.00 -0.53 0.00 0.00 40.66 41.86 1yjj h LEU 71 CO 0.15 1.03 0.00 1.21 -0.13 0.00 0.00 178.44 180.70 1yjj n GLU 72 N -4.01 0.55 -0.26 1.25 2.13 0.05 -2.32 120.64 118.03 1yjj n GLU 72 Ca -0.02 0.00 0.09 0.00 0.66 0.00 0.00 57.16 57.89 1yjj n GLU 72 Cb 0.56 -1.45 0.19 0.00 0.27 0.00 0.00 31.44 31.01 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 -2.88 1.98 -0.51 0.00 -7.23 -0.98 -4.95 120.40 105.84 1yjj s VAL 74 Ca 0.37 0.00 0.22 0.00 -1.81 0.00 0.00 61.98 60.76 1yjj s VAL 74 Cb 0.31 -2.93 -0.23 0.00 0.56 0.00 0.00 36.38 34.09 1yjj s VAL 74 CO 0.05 0.00 0.79 0.41 -0.31 0.00 0.00 175.10 176.04 1yjj n THR 75 N -3.59 0.07 -2.88 5.32 -1.04 -1.26 -4.97 114.28 105.93 1yjj n THR 75 Ca 0.10 -0.27 -0.21 0.00 -2.04 0.00 0.00 64.05 61.63 1yjj n THR 75 Cb 0.60 0.36 0.07 0.00 -1.82 0.00 0.00 70.33 69.54 1yjj n THR 75 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1yjj s ALA 76 N -3.26 4.36 0.11 2.41 0.00 -1.26 -4.98 121.76 119.14 1yjj s ALA 76 Ca 0.01 -1.94 -0.31 0.00 0.00 0.00 0.00 51.96 49.72 1yjj s ALA 76 Cb 0.15 -1.66 -0.08 0.00 0.00 0.00 0.00 23.12 21.52 1yjj s ALA 76 CO 0.86 -0.97 1.45 -2.00 0.00 0.00 0.00 175.76 175.11 1yjj s GLU 77 N -4.78 4.28 0.88 0.00 2.12 -1.26 -4.99 118.70 114.95 1yjj s GLU 77 Ca 0.62 2.15 -0.12 0.00 0.36 0.00 0.00 54.97 57.99 1yjj s GLU 77 Cb -0.06 -3.28 0.12 0.00 0.26 0.00 0.00 34.13 31.16 1yjj s GLU 77 CO 0.40 -0.51 1.10 -1.17 -0.54 0.00 0.00 175.26 174.54 1yjj s LEU 78 N 1.35 2.23 0.07 2.70 2.96 -1.26 -5.07 118.68 121.67 1yjj s LEU 78 Ca 0.67 1.25 0.02 0.00 -0.22 0.00 0.00 54.13 55.85 1yjj s LEU 78 Cb -0.38 -3.69 -0.03 0.00 0.50 0.00 0.00 46.19 42.58 1yjj s LEU 78 CO 0.30 -2.44 -0.08 -0.54 -1.32 0.00 0.00 176.35 172.27 1yjj s LYS 79 N -5.10 0.71 0.41 1.98 -0.14 -1.26 -4.99 119.74 111.35 1yjj s LYS 79 Ca 0.63 -1.04 0.15 0.00 -1.36 0.00 0.00 55.97 54.35 1yjj s LYS 79 Cb -0.16 -0.34 1.01 0.00 -1.68 0.00 0.00 37.83 36.66 1yjj s LYS 79 CO 0.55 0.04 1.90 -1.00 -0.76 0.00 0.00 175.35 176.08 1yjj h PRO 80 N 3.80 0.46 -0.59 -1.68 0.13 -2.03 -0.80 132.00 131.29 1yjj h PRO 80 Ca -0.36 -0.03 -0.37 0.00 -0.87 0.00 0.00 66.00 64.38 1yjj h PRO 80 Cb 1.19 -0.10 -0.22 0.00 0.13 0.00 0.00 31.00 31.99 1yjj h PRO 80 CO 0.51 0.30 -0.03 0.27 -0.23 0.00 0.00 178.00 178.82 1yjj n ASN 81 N -4.50 3.90 -4.77 1.44 6.94 -1.26 -5.03 115.26 111.99 1yjj n ASN 81 Ca 0.16 -3.78 -0.39 0.00 -0.02 0.00 0.00 54.58 50.56 1yjj n ASN 81 Cb 0.55 -0.65 -0.02 0.00 -2.36 0.00 0.00 39.78 37.30 1yjj n ASN 81 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1yjj s SER 82 N -2.57 6.64 0.22 0.53 0.15 -0.31 -4.26 113.70 114.11 1yjj s SER 82 Ca 0.50 2.34 -0.16 0.00 0.70 0.00 0.00 55.95 59.33 1yjj s SER 82 Cb 0.43 -2.62 0.02 0.00 -1.71 0.00 0.00 66.02 62.14 1yjj s SER 82 CO 0.01 -0.59 0.52 -0.13 1.20 0.00 0.00 173.24 174.25 1yjj s ARG 83 N -2.18 1.46 0.64 5.44 0.52 -1.15 -4.95 118.95 118.73 1yjj s ARG 83 Ca 0.55 -1.00 -0.03 0.00 -0.52 0.00 0.00 55.73 54.73 1yjj s ARG 83 Cb -0.31 0.51 0.05 0.00 0.52 0.00 0.00 34.95 35.72 1yjj s ARG 83 CO 0.39 -0.62 0.91 -0.51 0.02 0.00 0.00 175.30 175.49 1yjj s LEU 84 N -2.92 3.02 0.00 2.53 1.02 -1.26 -2.57 118.68 118.50 1yjj s LEU 84 Ca 0.13 0.22 0.16 0.00 0.02 0.00 0.00 54.13 54.67 1yjj s LEU 84 Cb -0.01 -2.97 0.17 0.00 0.02 0.00 0.00 46.19 43.40 1yjj s LEU 84 CO 0.02 -1.41 1.05 0.00 0.02 0.00 0.00 176.35 176.03 1yjj n GLN 87 N -2.33 2.70 -4.23 0.00 -0.00 -1.26 -4.74 117.38 107.52 1yjj n GLN 87 Ca -0.16 -1.50 -0.34 0.00 -0.00 0.00 0.00 57.00 55.00 1yjj n GLN 87 Cb 0.76 -1.76 -0.13 0.00 -0.00 0.00 0.00 30.24 29.11 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1yjj s ILE 88 N -1.79 3.55 -0.25 -0.39 -1.09 -1.26 -4.95 121.20 115.01 1yjj s ILE 88 Ca 0.26 -0.46 -0.10 0.00 -2.23 0.00 0.00 60.65 58.13 1yjj s ILE 88 Cb 0.19 -2.58 -0.04 0.00 -1.58 0.00 0.00 42.46 38.45 1yjj s ILE 88 CO 0.10 0.46 0.14 -0.63 -1.23 0.00 0.00 174.94 173.77 1yjj s ILE 89 N 0.90 5.02 0.66 2.92 1.09 -1.26 -3.26 121.20 127.27 1yjj s ILE 89 Ca -0.01 0.07 -0.11 0.00 -1.10 0.00 0.00 60.65 59.50 1yjj s ILE 89 Cb -0.15 -3.35 -0.02 0.00 -1.06 0.00 0.00 42.46 37.88 1yjj s ILE 89 CO 0.01 0.32 1.05 -0.32 -0.10 0.00 0.00 174.94 175.90 1yjj s MET 90 N 1.35 3.29 -0.00 2.79 1.75 -0.66 -4.81 119.30 123.02 1yjj s MET 90 Ca 0.06 0.79 -0.19 0.00 -1.25 0.00 0.00 55.69 55.11 1yjj s MET 90 Cb -0.15 -2.04 0.04 0.00 2.84 0.00 0.00 34.83 35.52 1yjj s MET 90 CO 0.06 -0.80 0.42 0.95 -0.65 0.00 0.00 175.02 175.00 1yjj s THR 91 N -3.15 0.05 0.20 10.11 -4.23 -1.26 -1.99 115.64 115.36 1yjj s THR 91 Ca 0.56 -0.37 -0.11 0.00 -1.18 0.00 0.00 61.69 60.59 1yjj s THR 91 Cb -0.12 -0.81 0.12 0.00 1.34 0.00 0.00 72.50 73.03 1yjj s THR 91 CO 0.54 -0.21 1.83 1.55 -0.54 0.00 0.00 174.62 177.80 1yjj h PRO 92 N 3.39 0.74 -0.25 3.99 0.13 -1.94 -1.65 132.00 136.41 1yjj h PRO 92 Ca -0.30 -0.04 -0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1yjj h PRO 92 Cb 1.18 -0.17 -0.01 0.00 0.13 0.00 0.00 31.00 32.13 1yjj h PRO 92 CO 0.41 0.49 0.15 1.05 -0.23 0.00 0.00 178.00 179.87 1yjj h GLU 93 N 0.77 0.33 -0.53 0.86 4.11 -2.02 0.81 114.58 118.90 1yjj h GLU 93 Ca 0.27 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.67 1yjj h GLU 93 Cb 0.05 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.23 1yjj h GLU 93 CO -0.12 0.23 0.00 1.28 0.07 0.00 0.00 179.01 180.47 1yjj n LEU 94 N -4.49 2.28 -4.75 3.06 4.77 -0.65 -4.92 117.00 112.29 1yjj n LEU 94 Ca 0.01 -1.15 -0.42 0.00 -0.03 0.00 0.00 56.01 54.42 1yjj n LEU 94 Cb 0.08 -0.37 -0.01 0.00 -2.33 0.00 0.00 43.42 40.80 1yjj n LEU 94 CO 0.35 0.42 1.12 -0.90 -1.33 0.00 0.00 177.39 177.05 1yjj n ASP 95 N 0.37 3.60 0.00 -1.43 5.75 0.28 -2.91 116.55 122.21 1yjj n ASP 95 Ca 0.11 1.20 0.00 0.00 -0.01 0.00 0.00 54.79 56.10 1yjj n ASP 95 Cb 0.43 -1.59 0.00 0.00 -1.03 0.00 0.00 41.12 38.94 1yjj n ASP 95 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 96 N 0.93 0.65 3.62 6.12 0.00 0.87 -4.75 105.19 112.63 1yjj n GLY 96 Ca 0.04 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.25 0.20 -3.64 -0.61 0.13 -1.12 -4.75 119.36 108.32 1yjj n ILE 97 Ca 0.00 -0.05 -0.39 0.00 -1.10 0.00 0.00 62.75 61.21 1yjj n ILE 97 Cb 0.00 -1.08 -0.12 0.00 -0.84 0.00 0.00 39.64 37.60 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 0.47 4.55 -0.21 9.51 1.01 -1.26 -1.20 120.40 133.28 1yjj s VAL 98 Ca 0.80 -0.57 -0.08 0.00 0.00 0.00 0.00 61.98 62.13 1yjj s VAL 98 Cb -0.84 -3.39 -0.04 0.00 0.00 0.00 0.00 36.38 32.11 1yjj s VAL 98 CO 0.45 -0.02 0.08 -0.69 0.00 0.00 0.00 175.10 174.92 1yjj s VAL 99 N 1.59 4.81 -0.27 2.92 1.01 0.13 -0.93 120.40 129.65 1yjj s VAL 99 Ca 0.04 -0.02 -0.10 0.00 0.00 0.00 0.00 61.98 61.90 1yjj s VAL 99 Cb -0.18 -3.20 -0.04 0.00 0.00 0.00 0.00 36.38 32.97 1yjj s VAL 99 CO 0.06 0.41 0.14 -1.81 0.00 0.00 0.00 175.10 173.91 1yjj s ASP 100 N 0.74 5.62 -0.20 3.32 1.11 0.63 0.68 116.67 128.57 1yjj s ASP 100 Ca 0.04 -0.16 -0.05 0.00 0.18 0.00 0.00 52.55 52.56 1yjj s ASP 100 Cb -0.13 -2.03 -0.03 0.00 1.07 0.00 0.00 42.92 41.80 1yjj s ASP 100 CO 0.02 -0.07 0.01 -0.69 1.18 0.00 0.00 175.17 175.62 1yjj s VAL 101 N 1.69 4.01 0.00 -1.27 1.01 0.08 0.19 120.40 126.11 1yjj s VAL 101 Ca 0.06 -0.29 -0.00 0.00 0.00 0.00 0.00 61.98 61.75 1yjj s VAL 101 Cb -0.16 -2.82 0.00 0.00 0.00 0.00 0.00 36.38 33.40 1yjj s VAL 101 CO 0.08 0.42 0.00 -0.81 0.00 0.00 0.00 175.10 174.79 1yjj n PRO 102 N 4.29 0.07 0.04 2.72 -0.04 -1.26 -2.37 135.00 138.44 1yjj n PRO 102 Ca -0.17 -0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.40 1yjj n PRO 102 Cb 0.52 -0.00 0.06 0.00 -0.04 0.00 0.00 33.50 34.04 1yjj n PRO 102 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1yjj n ASP 103 N -3.00 0.64 -4.04 3.54 2.03 -1.26 -4.45 116.55 110.01 1yjj n ASP 103 Ca 0.00 -0.08 -0.32 0.00 0.52 0.00 0.00 54.79 54.91 1yjj n ASP 103 Cb 0.00 0.62 -0.15 0.00 -0.72 0.00 0.00 41.12 40.87 1yjj n ASP 103 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1yjj s ARG 104 N -3.20 2.06 0.00 -0.67 1.81 -1.26 -4.92 118.95 112.76 1yjj s ARG 104 Ca 0.04 -1.28 0.00 0.00 -1.72 0.00 0.00 55.73 52.77 1yjj s ARG 104 Cb 0.14 -2.82 0.00 0.00 -0.45 0.00 0.00 34.95 31.81 1yjj s ARG 104 CO 0.78 -0.59 0.00 0.00 -0.68 0.00 0.00 175.30 174.81 1yjj n GLN 105 N 4.48 2.69 0.00 3.54 10.64 -1.26 -4.13 117.38 133.35 1yjj n GLN 105 Ca -0.13 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.04 1yjj n GLN 105 Cb 0.42 -0.74 0.00 0.00 -0.86 0.00 0.00 30.24 29.06 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10