#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 4.20 -0.14 4.33 -0.14 -1.26 -2.52 119.74 124.20 1yjj s LYS 2 Ca 0.00 1.13 0.03 0.00 -1.36 0.00 0.00 55.97 55.76 1yjj s LYS 2 Cb 0.00 -3.66 0.01 0.00 -1.68 0.00 0.00 37.83 32.50 1yjj s LYS 2 CO 0.00 -0.61 -0.22 0.08 -0.76 0.00 0.00 175.35 173.84 1yjj s VAL 3 N 3.09 2.07 -0.15 3.17 1.01 -0.28 -0.34 120.40 128.97 1yjj s VAL 3 Ca 0.40 -0.98 -0.02 0.00 0.00 0.00 0.00 61.98 61.38 1yjj s VAL 3 Cb -0.15 -1.82 -0.02 0.00 0.00 0.00 0.00 36.38 34.39 1yjj s VAL 3 CO 0.08 0.55 -0.07 -0.69 0.00 0.00 0.00 175.10 174.96 1yjj s VAL 4 N 0.78 3.58 -0.25 2.92 1.01 -0.39 -0.46 120.40 127.58 1yjj s VAL 4 Ca -0.08 -0.47 -0.07 0.00 0.00 0.00 0.00 61.98 61.36 1yjj s VAL 4 Cb -0.16 -2.55 -0.02 0.00 0.00 0.00 0.00 36.38 33.66 1yjj s VAL 4 CO -0.01 0.51 0.05 -0.31 0.00 0.00 0.00 175.10 175.34 1yjj s TYR 5 N 0.35 3.07 -0.42 5.22 2.02 0.42 0.27 117.35 128.29 1yjj s TYR 5 Ca -0.07 -0.61 -0.15 0.00 -0.37 0.00 0.00 57.07 55.88 1yjj s TYR 5 Cb -0.15 -2.22 0.03 0.00 -0.40 0.00 0.00 41.96 39.22 1yjj s TYR 5 CO 0.04 -0.43 0.30 0.08 -1.57 0.00 0.00 175.55 173.97 1yjj s VAL 6 N 1.57 5.17 0.74 0.71 1.01 0.18 -1.27 120.40 128.51 1yjj s VAL 6 Ca 0.06 -0.75 -0.13 0.00 0.00 0.00 0.00 61.98 61.16 1yjj s VAL 6 Cb -0.15 -3.92 0.18 0.00 0.00 0.00 0.00 36.38 32.49 1yjj s VAL 6 CO 0.02 -0.34 0.74 -1.54 0.00 0.00 0.00 175.10 173.98 1yjj n SER 7 N 5.15 -1.22 0.03 3.32 3.41 -0.59 -0.58 113.62 123.14 1yjj n SER 7 Ca -0.11 -1.03 -0.19 0.00 -0.26 0.00 0.00 58.87 57.27 1yjj n SER 7 Cb 0.46 -0.65 -0.14 0.00 -0.26 0.00 0.00 64.21 63.62 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 -2.07 0.48 0.00 7.33 2.07 -1.76 -3.18 115.15 118.02 1yjj h HIS 8 Ca -0.27 -0.35 0.00 0.00 -2.85 0.00 0.00 60.37 56.91 1yjj h HIS 8 Cb 0.79 -0.02 0.00 0.00 2.57 0.00 0.00 27.41 30.75 1yjj h HIS 8 CO 0.00 1.28 0.00 -0.40 -3.07 0.00 0.00 177.93 175.74 1yjj n ASP 9 N -4.18 0.00 0.00 3.10 5.68 -1.26 -4.78 116.55 115.11 1yjj n ASP 9 Ca -0.14 0.05 0.00 0.00 -0.50 0.00 0.00 54.79 54.20 1yjj n ASP 9 Cb 0.78 -0.22 0.00 0.00 -1.14 0.00 0.00 41.12 40.55 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 -0.51 1.12 3.70 6.12 0.00 -1.20 -5.04 105.19 109.38 1yjj n GLY 10 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.30 3.06 -0.13 2.61 -1.32 -1.26 -4.68 115.64 111.62 1yjj s THR 11 Ca 0.00 0.63 -0.06 0.00 -1.21 0.00 0.00 61.69 61.05 1yjj s THR 11 Cb 0.00 -3.41 -0.04 0.00 -1.51 0.00 0.00 72.50 67.54 1yjj s THR 11 CO 0.00 0.02 0.08 -0.13 -2.21 0.00 0.00 174.62 172.38 1yjj s ARG 12 N 1.93 3.52 -0.12 7.08 0.52 -1.26 -1.54 118.95 129.09 1yjj s ARG 12 Ca 0.70 -0.27 0.00 0.00 -0.52 0.00 0.00 55.73 55.64 1yjj s ARG 12 Cb -0.39 -3.11 0.02 0.00 0.52 0.00 0.00 34.95 31.99 1yjj s ARG 12 CO 0.31 0.58 -0.10 0.50 0.02 0.00 0.00 175.30 176.61 1yjj s ARG 13 N -0.50 1.75 -0.16 3.54 6.06 -0.40 -4.96 118.95 124.28 1yjj s ARG 13 Ca 0.11 -0.35 -0.05 0.00 -2.50 0.00 0.00 55.73 52.94 1yjj s ARG 13 Cb -0.12 -1.70 -0.03 0.00 0.06 0.00 0.00 34.95 33.16 1yjj s ARG 13 CO 0.02 -0.23 0.01 -1.21 -2.50 0.00 0.00 175.30 171.39 1yjj s GLU 14 N 1.53 3.76 0.38 5.12 2.02 -1.26 -0.44 118.70 129.82 1yjj s GLU 14 Ca 0.03 -0.44 0.04 0.00 0.02 0.00 0.00 54.97 54.62 1yjj s GLU 14 Cb -0.13 -3.03 -0.06 0.00 0.10 0.00 0.00 34.13 31.01 1yjj s GLU 14 CO -0.07 0.28 0.05 -0.51 0.02 0.00 0.00 175.26 175.03 1yjj s LEU 15 N 0.28 2.38 -0.27 1.80 1.43 0.39 -4.94 118.68 119.76 1yjj s LEU 15 Ca -0.00 -1.44 -0.06 0.00 -1.03 0.00 0.00 54.13 51.59 1yjj s LEU 15 Cb -0.13 -0.55 -0.01 0.00 0.03 0.00 0.00 46.19 45.53 1yjj s LEU 15 CO 0.02 -0.63 0.06 -0.62 0.23 0.00 0.00 176.35 175.40 1yjj s ASP 16 N -3.62 4.98 -0.21 2.29 2.15 -1.26 -1.12 116.67 119.88 1yjj s ASP 16 Ca 0.31 -0.47 -0.03 0.00 0.43 0.00 0.00 52.55 52.79 1yjj s ASP 16 Cb 0.08 -1.87 -0.01 0.00 -0.30 0.00 0.00 42.92 40.81 1yjj s ASP 16 CO 0.15 -0.10 -0.05 -0.69 -0.17 0.00 0.00 175.17 174.30 1yjj s VAL 17 N 1.54 3.33 0.92 1.11 1.01 -1.05 -4.85 120.40 122.41 1yjj s VAL 17 Ca 0.05 -0.51 -0.12 0.00 0.00 0.00 0.00 61.98 61.39 1yjj s VAL 17 Cb -0.16 -2.50 0.14 0.00 0.00 0.00 0.00 36.38 33.86 1yjj s VAL 17 CO 0.02 0.43 1.10 0.00 0.00 0.00 0.00 175.10 176.66 1yjj s ALA 18 N 1.37 1.50 0.34 5.51 0.00 -1.26 -1.96 121.76 127.26 1yjj s ALA 18 Ca 0.04 -0.31 -0.29 0.00 0.00 0.00 0.00 51.96 51.41 1yjj s ALA 18 Cb -0.14 -3.11 -0.11 0.00 0.00 0.00 0.00 23.12 19.76 1yjj s ALA 18 CO -0.03 -2.41 1.44 0.16 0.00 0.00 0.00 175.76 174.92 1yjj s ASP 19 N -3.66 6.51 0.00 0.00 -4.77 -1.26 -2.01 116.67 111.47 1yjj s ASP 19 Ca 0.64 2.89 0.00 0.00 -3.30 0.00 0.00 52.55 52.78 1yjj s ASP 19 Cb -0.17 -2.65 0.00 0.00 -1.09 0.00 0.00 42.92 39.01 1yjj s ASP 19 CO 0.56 -0.76 0.00 0.61 0.70 0.00 0.00 175.17 176.28 1yjj n GLY 20 N 0.92 1.50 3.88 2.12 0.00 -1.11 -5.01 105.19 107.48 1yjj n GLY 20 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 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 -3.34 5.09 0.09 1.61 1.01 -0.85 -4.87 120.40 119.14 1yjj s VAL 21 Ca 0.00 0.32 -0.14 0.00 0.00 0.00 0.00 61.98 62.16 1yjj s VAL 21 Cb 0.00 -3.63 -0.06 0.00 0.00 0.00 0.00 36.38 32.68 1yjj s VAL 21 CO 0.00 0.14 0.49 -0.94 0.00 0.00 0.00 175.10 174.79 1yjj s SER 22 N -2.09 6.81 0.63 3.32 1.04 -1.26 -1.21 113.70 120.94 1yjj s SER 22 Ca 0.38 1.02 0.27 0.00 0.48 0.00 0.00 55.95 58.09 1yjj s SER 22 Cb -0.13 -2.27 1.36 0.00 0.10 0.00 0.00 66.02 65.09 1yjj s SER 22 CO 0.21 0.19 1.78 -0.07 0.98 0.00 0.00 173.24 176.32 1yjj h LEU 23 N 3.96 0.00 -0.15 2.42 3.38 -1.63 0.70 115.31 123.99 1yjj h LEU 23 Ca -0.49 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.30 1yjj h LEU 23 Cb 1.20 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.96 1yjj h LEU 23 CO 0.65 0.00 -0.59 -0.03 0.09 0.00 0.00 178.44 178.56 1yjj h MET 24 N 0.00 0.66 0.52 1.13 1.85 -1.80 -2.14 114.93 115.15 1yjj h MET 24 Ca 0.14 -0.51 -0.03 0.00 -0.61 0.00 0.00 59.70 58.69 1yjj h MET 24 Cb 1.20 0.10 0.01 0.00 0.43 0.00 0.00 31.60 33.34 1yjj h MET 24 CO -0.00 1.13 -0.25 1.96 -0.40 0.00 0.00 176.91 179.35 1yjj h GLN 25 N 0.33 -0.67 0.00 0.39 1.08 0.11 -2.36 115.11 113.99 1yjj h GLN 25 Ca -0.03 0.05 -0.03 0.00 -1.45 0.00 0.00 58.65 57.18 1yjj h GLN 25 Cb 1.22 0.15 -0.00 0.00 -0.05 0.00 0.00 27.48 28.80 1yjj h GLN 25 CO 0.12 -0.44 -0.14 0.00 -0.95 0.00 0.00 178.83 177.42 1yjj h ALA 26 N -0.21 1.55 0.04 3.87 0.00 -1.57 -2.94 119.26 119.99 1yjj h ALA 26 Ca -0.07 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 1yjj h ALA 26 Cb 0.53 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1yjj h ALA 26 CO 0.12 0.17 -0.02 0.00 0.00 0.00 0.00 179.25 179.52 1yjj h ALA 27 N 1.86 -0.05 0.00 0.00 0.00 -0.96 -2.14 119.26 117.98 1yjj h ALA 27 Ca -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1yjj h ALA 27 Cb 0.29 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1yjj h ALA 27 CO 0.02 -0.40 0.18 0.28 0.00 0.00 0.00 179.25 179.33 1yjj h VAL 28 N -0.30 0.00 0.00 0.00 2.07 -1.25 0.37 116.25 117.15 1yjj h VAL 28 Ca -0.01 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.41 1yjj h VAL 28 Cb 0.27 0.75 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 1yjj h VAL 28 CO 0.01 0.00 -1.35 -0.24 0.02 0.00 0.00 177.57 176.01 1yjj n SER 29 N -2.85 0.77 -1.03 0.57 2.88 -0.86 -3.98 113.62 109.12 1yjj n SER 29 Ca -0.02 0.32 0.08 0.00 -1.33 0.00 0.00 58.87 57.92 1yjj n SER 29 Cb 0.24 0.42 0.25 0.00 -0.75 0.00 0.00 64.21 64.37 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 -2.76 3.84 -1.28 -3.46 3.02 -0.01 -4.95 115.26 109.66 1yjj n ASN 30 Ca -0.07 -2.46 -0.10 0.00 -0.03 0.00 0.00 54.58 51.93 1yjj n ASN 30 Cb 0.73 -0.44 0.01 0.00 -0.61 0.00 0.00 39.78 39.46 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 0.41 0.07 0.05 7.41 0.00 -0.51 -4.93 105.19 107.69 1yjj n GLY 31 Ca 0.19 -0.44 -0.05 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.90 0.75 1.04 -0.61 5.41 -0.44 -4.55 119.36 117.06 1yjj n ILE 32 Ca -0.08 -0.47 0.04 0.00 1.00 0.00 0.00 62.75 63.24 1yjj n ILE 32 Cb 0.57 -0.66 0.22 0.00 -0.71 0.00 0.00 39.64 39.06 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 -2.40 0.00 0.00 1.39 9.36 -1.22 -4.42 117.16 119.87 1yjj n TYR 33 Ca -0.18 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.04 1yjj n TYR 33 Cb 0.85 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.56 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 -0.73 0.00 -1.39 2.98 5.68 -1.26 -3.44 116.55 118.39 1yjj n ASP 34 Ca 0.06 -0.74 0.12 0.00 -0.50 0.00 0.00 54.79 53.73 1yjj n ASP 34 Cb 0.03 0.00 0.33 0.00 -1.14 0.00 0.00 41.12 40.34 1yjj n ASP 34 CO 0.00 0.00 0.00 2.30 -1.33 0.00 0.00 177.20 178.17 1yjj n ILE 35 N 1.77 1.09 -3.43 2.12 -5.35 -1.26 -4.97 119.36 109.33 1yjj n ILE 35 Ca 0.00 -1.01 -0.20 0.00 -0.27 0.00 0.00 62.75 61.27 1yjj n ILE 35 Cb 0.00 0.45 0.04 0.00 -1.74 0.00 0.00 39.64 38.40 1yjj n ILE 35 CO 0.00 0.00 0.00 0.52 -1.76 0.00 0.00 176.55 175.31 1yjj n VAL 36 N 1.61 -7.64 -1.46 7.28 0.31 -1.22 -4.72 118.33 112.49 1yjj n VAL 36 Ca 0.25 -0.94 -0.53 0.00 -0.01 0.00 0.00 64.34 63.12 1yjj n VAL 36 Cb 0.65 -5.48 -0.08 0.00 -0.91 0.00 0.00 33.84 28.02 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 -1.53 0.50 0.18 2.92 0.00 -1.26 -4.84 105.19 101.16 1yjj n GLY 37 Ca -0.08 0.95 -0.07 0.00 0.00 0.00 0.00 46.02 46.82 1yjj n GLY 37 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1yjj h ASP 38 N 11.26 -0.37 0.06 1.61 1.82 -1.96 -2.84 116.42 126.00 1yjj h ASP 38 Ca -0.28 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.37 1yjj h ASP 38 Cb 1.33 0.10 0.00 0.00 0.68 0.00 0.00 39.33 41.44 1yjj h ASP 38 CO 1.02 -0.16 0.00 0.00 -1.61 0.00 0.00 179.24 178.49 1yjj n GLY 40 N -0.66 0.58 0.42 0.00 0.00 -1.07 -2.53 105.19 101.93 1yjj n GLY 40 Ca 0.04 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.60 0.89 1.57 -0.02 0.00 -1.26 -4.95 105.19 99.81 1yjj n GLY 41 Ca -0.03 -0.23 0.08 0.00 0.00 0.00 0.00 46.02 45.84 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 0.42 4.65 -3.42 1.61 2.88 -1.05 -4.95 113.62 113.76 1yjj n SER 42 Ca 0.00 -2.50 -0.17 0.00 -1.33 0.00 0.00 58.87 54.86 1yjj n SER 42 Cb 0.00 -0.58 0.03 0.00 -0.75 0.00 0.00 64.21 62.91 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 0.95 -2.57 -1.90 -1.46 0.00 -1.26 -4.92 120.51 109.35 1yjj n ALA 43 Ca 0.24 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.58 1yjj n ALA 43 Cb 0.90 -2.92 0.00 0.00 0.00 0.00 0.00 19.45 17.43 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 -2.45 0.00 -1.00 0.00 2.88 -1.26 -4.97 113.62 106.82 1yjj n SER 44 Ca -0.10 -1.56 0.00 0.00 -1.33 0.00 0.00 58.87 55.88 1yjj n SER 44 Cb 0.58 -0.11 0.00 0.00 -0.75 0.00 0.00 64.21 63.93 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 2.36 0.21 0.00 0.00 -1.26 -4.78 120.51 114.04 1yjj n ALA 46 Ca 0.00 -1.99 0.10 0.00 0.00 0.00 0.00 53.44 51.55 1yjj n ALA 46 Cb 0.00 -0.51 0.33 0.00 0.00 0.00 0.00 19.45 19.27 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 4.57 0.41 -0.36 0.00 2.02 -1.86 -3.17 112.91 114.52 1yjj h THR 47 Ca -0.05 -1.25 -0.23 0.00 0.77 0.00 0.00 66.41 65.65 1yjj h THR 47 Cb 1.37 1.93 -0.11 0.00 -1.74 0.00 0.00 68.15 69.60 1yjj h THR 47 CO 0.02 0.20 0.29 0.00 0.37 0.00 0.00 175.52 176.40 1yjj s HIS 49 N -1.32 1.84 0.24 0.00 5.04 -1.20 -2.92 115.29 116.97 1yjj s HIS 49 Ca 0.23 0.63 0.01 0.00 -1.54 0.00 0.00 55.06 54.38 1yjj s HIS 49 Cb 0.18 -4.14 -0.04 0.00 0.04 0.00 0.00 32.58 28.62 1yjj s HIS 49 CO 0.01 -2.89 0.14 0.14 -2.34 0.00 0.00 174.74 169.81 1yjj s VAL 50 N 6.81 0.16 -0.24 0.89 -7.23 -0.76 -4.56 120.40 115.47 1yjj s VAL 50 Ca 0.78 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.97 1yjj s VAL 50 Cb -0.22 -2.53 0.05 0.00 0.56 0.00 0.00 36.38 34.24 1yjj s VAL 50 CO 0.33 0.00 -0.13 -0.31 -0.31 0.00 0.00 175.10 174.69 1yjj s TYR 51 N -3.92 3.13 -0.10 2.82 2.02 0.56 -2.30 117.35 119.57 1yjj s TYR 51 Ca 0.38 -2.09 -0.20 0.00 -0.37 0.00 0.00 57.07 54.79 1yjj s TYR 51 Cb 0.06 -1.94 -0.04 0.00 -0.40 0.00 0.00 41.96 39.64 1yjj s TYR 51 CO 0.15 -0.85 0.57 0.08 -1.57 0.00 0.00 175.55 173.93 1yjj s VAL 52 N 1.17 5.13 -0.18 0.71 1.01 -1.26 0.25 120.40 127.23 1yjj s VAL 52 Ca -0.05 1.15 -0.38 0.00 0.00 0.00 0.00 61.98 62.70 1yjj s VAL 52 Cb -0.18 -3.91 -0.15 0.00 0.00 0.00 0.00 36.38 32.14 1yjj s VAL 52 CO -0.07 0.29 1.70 -3.20 0.00 0.00 0.00 175.10 173.82 1yjj n ASN 53 N 3.75 2.47 0.00 3.32 5.15 -0.15 -4.66 115.26 125.14 1yjj n ASN 53 Ca -0.05 1.06 0.00 0.00 -0.60 0.00 0.00 54.58 55.00 1yjj n ASN 53 Cb 0.51 -1.20 0.00 0.00 -0.53 0.00 0.00 39.78 38.57 1yjj n ASN 53 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1yjj n GLU 54 N 5.08 0.00 0.05 1.20 0.28 -1.26 -0.80 120.64 125.19 1yjj n GLU 54 Ca 0.24 0.03 0.12 0.00 -0.16 0.00 0.00 57.16 57.40 1yjj n GLU 54 Cb 0.17 -1.56 0.21 0.00 1.43 0.00 0.00 31.44 31.70 1yjj n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1yjj n ALA 55 N -0.78 2.99 0.09 -1.84 0.00 -1.26 -3.98 120.51 115.73 1yjj n ALA 55 Ca 0.00 -0.25 0.01 0.00 0.00 0.00 0.00 53.44 53.20 1yjj n ALA 55 Cb 0.06 -1.19 -0.01 0.00 0.00 0.00 0.00 19.45 18.32 1yjj n ALA 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1yjj n PHE 56 N -1.97 0.00 -0.13 0.00 3.01 0.02 -4.64 117.46 113.74 1yjj n PHE 56 Ca 0.04 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.37 1yjj n PHE 56 Cb 0.41 0.00 -0.02 0.00 -0.01 0.00 0.00 39.48 39.87 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 0.11 1.27 -0.33 4.37 1.35 -1.68 0.13 112.91 118.13 1yjj h THR 57 Ca 0.00 -1.49 0.00 0.00 -0.55 0.00 0.00 66.41 64.37 1yjj h THR 57 Cb 0.05 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 67.78 1yjj h THR 57 CO 0.00 0.50 0.00 -0.90 -0.25 0.00 0.00 175.52 174.87 1yjj n ASP 58 N -4.10 2.55 0.00 5.36 5.75 -1.26 -3.98 116.55 120.87 1yjj n ASP 58 Ca -0.02 -2.19 0.00 0.00 -0.01 0.00 0.00 54.79 52.57 1yjj n ASP 58 Cb 0.51 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 40.21 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 0.47 0.00 -2.38 0.11 5.02 -1.05 -5.01 118.16 115.31 1yjj n LYS 59 Ca 0.13 0.00 -0.34 0.00 -2.02 0.00 0.00 58.31 56.08 1yjj n LYS 59 Cb 0.48 -0.66 -0.02 0.00 -0.02 0.00 0.00 35.03 34.82 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 -1.98 3.57 -0.47 -0.18 1.01 0.44 -4.83 120.40 117.96 1yjj s VAL 60 Ca 0.00 0.95 -0.43 0.00 0.00 0.00 0.00 61.98 62.50 1yjj s VAL 60 Cb 0.00 -3.38 -0.18 0.00 0.00 0.00 0.00 36.38 32.82 1yjj s VAL 60 CO 0.00 -0.24 2.12 -2.65 0.00 0.00 0.00 175.10 174.33 1yjj n PRO 61 N -1.23 0.21 -1.25 2.72 -0.01 -1.26 -4.73 135.00 129.45 1yjj n PRO 61 Ca 0.10 0.06 -0.49 0.00 -0.01 0.00 0.00 63.50 63.16 1yjj n PRO 61 Cb 0.52 -1.68 -0.07 0.00 -0.01 0.00 0.00 33.50 32.26 1yjj n PRO 61 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1yjj n ALA 62 N 7.73 -2.61 -1.53 3.55 0.00 -1.26 -4.77 120.51 121.62 1yjj n ALA 62 Ca 0.51 0.46 -0.42 0.00 0.00 0.00 0.00 53.44 54.00 1yjj n ALA 62 Cb 0.01 -1.44 0.01 0.00 0.00 0.00 0.00 19.45 18.03 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 1.65 -0.67 -2.09 0.00 0.00 -1.26 -4.94 120.51 113.19 1yjj n ALA 63 Ca 0.18 0.20 -0.30 0.00 0.00 0.00 0.00 53.44 53.52 1yjj n ALA 63 Cb 0.04 -1.93 -0.01 0.00 0.00 0.00 0.00 19.45 17.55 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 -0.86 6.39 0.29 0.00 2.20 -1.26 -4.92 114.94 116.78 1yjj s ASN 64 Ca 0.64 1.19 0.15 0.00 -0.94 0.00 0.00 52.86 53.90 1yjj s ASN 64 Cb -0.59 -2.36 0.83 0.00 -2.00 0.00 0.00 41.25 37.13 1yjj s ASN 64 CO 0.57 -0.59 1.40 -1.84 -2.94 0.00 0.00 177.10 173.70 1yjj n GLU 65 N -1.97 0.10 0.08 3.55 0.28 -1.26 -0.40 120.64 121.02 1yjj n GLU 65 Ca 0.03 0.58 -0.09 0.00 -0.16 0.00 0.00 57.16 57.52 1yjj n GLU 65 Cb 0.54 -2.00 0.01 0.00 1.43 0.00 0.00 31.44 31.43 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 0.27 -0.18 3.44 3.08 -1.97 -3.14 114.38 115.88 1yjj h ARG 66 Ca 0.00 -0.26 -0.15 0.00 0.07 0.00 0.00 59.98 59.63 1yjj h ARG 66 Cb 0.33 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.45 1yjj h ARG 66 CO 0.00 0.96 -0.49 1.49 -1.07 0.00 0.00 179.97 180.86 1yjj h GLU 67 N 0.16 0.65 -0.80 0.04 4.81 -1.09 -2.52 114.58 115.83 1yjj h GLU 67 Ca -0.04 -0.46 0.10 0.00 -0.13 0.00 0.00 59.36 58.83 1yjj h GLU 67 Cb 1.43 0.07 -0.08 0.00 0.63 0.00 0.00 28.75 30.81 1yjj h GLU 67 CO 0.13 1.08 0.44 0.82 -0.73 0.00 0.00 179.01 180.75 1yjj h ILE 68 N 0.33 0.87 -0.02 2.32 5.03 -1.55 1.15 117.51 125.64 1yjj h ILE 68 Ca -0.01 -0.25 -0.15 0.00 -0.12 0.00 0.00 64.86 64.34 1yjj h ILE 68 Cb 1.10 0.09 -0.02 0.00 -3.03 0.00 0.00 36.82 34.96 1yjj h ILE 68 CO 0.11 0.13 -0.68 1.23 -0.68 0.00 0.00 178.15 178.26 1yjj h GLY 69 N 0.72 0.09 2.00 5.37 0.00 -1.52 -2.76 103.07 106.97 1yjj h GLY 69 Ca 0.39 -0.13 -0.11 0.00 0.00 0.00 0.00 47.33 47.48 1yjj h GLY 69 CO -0.27 0.12 -0.52 -0.33 0.00 0.00 0.00 176.54 175.54 1yjj h MET 70 N 0.06 0.00 0.00 4.80 2.86 -0.72 -3.04 114.93 118.89 1yjj h MET 70 Ca -0.01 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.55 1yjj h MET 70 Cb 1.20 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.85 1yjj h MET 70 CO 0.09 0.52 -0.36 -0.07 1.06 0.00 0.00 176.91 178.15 1yjj h LEU 71 N 0.00 0.00 -0.02 1.22 3.38 0.15 -1.03 115.31 119.02 1yjj h LEU 71 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1yjj h LEU 71 Cb 1.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.13 1yjj h LEU 71 CO 0.07 0.36 -0.03 1.21 0.09 0.00 0.00 178.44 180.14 1yjj n GLU 72 N -3.90 0.24 -0.35 1.13 2.13 -1.06 -3.11 120.64 115.72 1yjj n GLU 72 Ca -0.01 -0.02 0.10 0.00 0.66 0.00 0.00 57.16 57.89 1yjj n GLU 72 Cb 0.42 -1.50 0.29 0.00 0.27 0.00 0.00 31.44 30.92 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 -1.09 3.62 -0.20 0.00 -7.23 -1.17 -4.80 120.40 109.53 1yjj s VAL 74 Ca 0.43 0.52 0.21 0.00 -1.81 0.00 0.00 61.98 61.34 1yjj s VAL 74 Cb 0.23 -3.23 -0.06 0.00 0.56 0.00 0.00 36.38 33.88 1yjj s VAL 74 CO 0.28 -0.69 0.94 0.41 -0.31 0.00 0.00 175.10 175.74 1yjj n THR 75 N -3.29 0.68 -3.02 5.32 -1.04 -0.21 -4.95 114.28 107.77 1yjj n THR 75 Ca 0.07 -0.57 -0.12 0.00 -2.04 0.00 0.00 64.05 61.39 1yjj n THR 75 Cb 0.54 -0.38 0.04 0.00 -1.82 0.00 0.00 70.33 68.71 1yjj n THR 75 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1yjj n ALA 76 N -2.23 0.78 -2.50 2.41 0.00 -1.26 -5.02 120.51 112.69 1yjj n ALA 76 Ca -0.02 -1.32 -0.42 0.00 0.00 0.00 0.00 53.44 51.67 1yjj n ALA 76 Cb 0.61 0.36 -0.03 0.00 0.00 0.00 0.00 19.45 20.39 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 -3.66 4.46 0.62 0.00 2.12 -1.26 -5.02 118.70 115.95 1yjj s GLU 77 Ca 0.38 1.67 -0.11 0.00 0.36 0.00 0.00 54.97 57.28 1yjj s GLU 77 Cb -0.03 -3.39 -0.04 0.00 0.26 0.00 0.00 34.13 30.93 1yjj s GLU 77 CO 0.24 -0.22 1.03 -1.17 -0.54 0.00 0.00 175.26 174.60 1yjj s LEU 78 N 1.16 3.25 0.24 2.70 2.96 -1.26 -5.07 118.68 122.64 1yjj s LEU 78 Ca 0.57 1.43 0.10 0.00 -0.22 0.00 0.00 54.13 56.01 1yjj s LEU 78 Cb -0.27 -4.47 -0.05 0.00 0.50 0.00 0.00 46.19 41.90 1yjj s LEU 78 CO 0.28 -0.87 -0.18 -0.54 -1.32 0.00 0.00 176.35 173.72 1yjj s LYS 79 N -5.12 1.51 0.30 1.98 -0.14 -1.26 -4.99 119.74 112.01 1yjj s LYS 79 Ca 0.55 -1.65 0.02 0.00 -1.36 0.00 0.00 55.97 53.52 1yjj s LYS 79 Cb -0.11 -1.51 0.56 0.00 -1.68 0.00 0.00 37.83 35.09 1yjj s LYS 79 CO 0.53 0.28 1.89 -1.00 -0.76 0.00 0.00 175.35 176.28 1yjj h PRO 80 N 2.53 0.96 -0.52 -1.68 0.13 -2.02 -1.90 132.00 129.50 1yjj h PRO 80 Ca -0.40 -0.06 -0.28 0.00 -0.87 0.00 0.00 66.00 64.39 1yjj h PRO 80 Cb 1.24 -0.22 -0.17 0.00 0.13 0.00 0.00 31.00 31.98 1yjj h PRO 80 CO 0.59 0.64 0.06 0.27 -0.23 0.00 0.00 178.00 179.33 1yjj n ASN 81 N -4.53 3.00 -4.77 1.44 2.04 -1.26 -5.02 115.26 106.15 1yjj n ASN 81 Ca 0.16 -3.76 -0.37 0.00 -0.44 0.00 0.00 54.58 50.16 1yjj n ASN 81 Cb 0.27 -0.68 -0.01 0.00 -2.53 0.00 0.00 39.78 36.83 1yjj n ASN 81 CO 0.00 0.00 0.00 -0.55 -0.44 0.00 0.00 177.26 176.27 1yjj s SER 82 N -2.33 6.24 0.29 0.53 0.15 -0.72 -4.15 113.70 113.72 1yjj s SER 82 Ca 0.48 2.34 0.01 0.00 0.70 0.00 0.00 55.95 59.48 1yjj s SER 82 Cb 0.43 -2.61 -0.02 0.00 -1.71 0.00 0.00 66.02 62.11 1yjj s SER 82 CO 0.02 -0.87 0.31 -0.13 1.20 0.00 0.00 173.24 173.77 1yjj s ARG 83 N -2.59 1.64 0.48 5.44 1.81 -0.97 -4.92 118.95 119.84 1yjj s ARG 83 Ca 0.62 -1.78 0.05 0.00 -1.72 0.00 0.00 55.73 52.90 1yjj s ARG 83 Cb -0.30 0.36 -0.01 0.00 -0.45 0.00 0.00 34.95 34.55 1yjj s ARG 83 CO 0.36 -0.62 0.23 -0.51 -0.68 0.00 0.00 175.30 174.08 1yjj s LEU 84 N -3.25 2.81 -0.01 2.53 1.02 -1.26 -1.84 118.68 118.67 1yjj s LEU 84 Ca 0.36 -1.25 0.14 0.00 0.02 0.00 0.00 54.13 53.40 1yjj s LEU 84 Cb 0.03 -1.22 -0.20 0.00 0.02 0.00 0.00 46.19 44.81 1yjj s LEU 84 CO 0.20 -0.81 0.38 0.00 0.02 0.00 0.00 176.35 176.14 1yjj n GLN 87 N 1.04 1.43 -4.84 0.00 1.13 -1.26 -4.69 117.38 110.19 1yjj n GLN 87 Ca 0.18 -1.17 -0.33 0.00 -1.94 0.00 0.00 57.00 53.74 1yjj n GLN 87 Cb 0.47 -0.81 -0.15 0.00 0.11 0.00 0.00 30.24 29.85 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1yjj s ILE 88 N -0.71 2.70 -0.27 5.09 1.01 -1.26 -4.87 121.20 122.89 1yjj s ILE 88 Ca 0.03 -0.78 -0.10 0.00 0.00 0.00 0.00 60.65 59.79 1yjj s ILE 88 Cb 0.03 -2.11 -0.05 0.00 0.01 0.00 0.00 42.46 40.34 1yjj s ILE 88 CO 0.00 0.53 0.17 -0.63 0.00 0.00 0.00 174.94 175.01 1yjj s ILE 89 N 0.45 5.14 0.58 2.92 -1.09 -1.26 -3.14 121.20 124.81 1yjj s ILE 89 Ca -0.12 0.11 -0.13 0.00 -2.23 0.00 0.00 60.65 58.28 1yjj s ILE 89 Cb -0.16 -3.44 -0.05 0.00 -1.58 0.00 0.00 42.46 37.23 1yjj s ILE 89 CO 0.05 0.27 1.02 -0.32 -1.23 0.00 0.00 174.94 174.73 1yjj s MET 90 N 1.68 3.67 -0.03 2.79 1.75 -0.35 -4.77 119.30 124.04 1yjj s MET 90 Ca 0.07 0.87 -0.15 0.00 -1.25 0.00 0.00 55.69 55.23 1yjj s MET 90 Cb -0.16 -2.09 0.03 0.00 2.84 0.00 0.00 34.83 35.45 1yjj s MET 90 CO 0.09 -0.51 0.32 0.95 -0.65 0.00 0.00 175.02 175.23 1yjj s THR 91 N -2.92 0.05 0.23 10.11 -4.23 -1.26 -2.74 115.64 114.88 1yjj s THR 91 Ca 0.57 -0.42 -0.07 0.00 -1.18 0.00 0.00 61.69 60.60 1yjj s THR 91 Cb -0.11 -0.61 0.18 0.00 1.34 0.00 0.00 72.50 73.30 1yjj s THR 91 CO 0.45 -0.23 1.82 1.55 -0.54 0.00 0.00 174.62 177.67 1yjj h PRO 92 N 4.02 0.79 -0.88 3.99 0.13 -1.91 -1.59 132.00 136.54 1yjj h PRO 92 Ca -0.29 -0.05 0.12 0.00 -0.87 0.00 0.00 66.00 64.91 1yjj h PRO 92 Cb 1.18 -0.18 -0.07 0.00 0.13 0.00 0.00 31.00 32.06 1yjj h PRO 92 CO 0.39 0.52 0.57 1.05 -0.23 0.00 0.00 178.00 180.29 1yjj h GLU 93 N 0.81 0.75 -0.86 0.86 4.11 -2.01 0.89 114.58 119.14 1yjj h GLU 93 Ca 0.35 -0.05 -0.04 0.00 0.07 0.00 0.00 59.36 59.69 1yjj h GLU 93 Cb 0.22 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1yjj h GLU 93 CO -0.19 0.50 0.05 1.28 0.07 0.00 0.00 179.01 180.72 1yjj n LEU 94 N -4.54 3.30 -4.71 3.06 4.77 -0.60 -4.94 117.00 113.34 1yjj n LEU 94 Ca 0.16 -1.69 -0.43 0.00 -0.03 0.00 0.00 56.01 54.03 1yjj n LEU 94 Cb 0.38 -0.59 -0.01 0.00 -2.33 0.00 0.00 43.42 40.87 1yjj n LEU 94 CO 0.30 0.47 1.02 -0.90 -1.33 0.00 0.00 177.39 176.95 1yjj n ASP 95 N 0.18 3.07 0.00 -1.43 5.75 0.30 -3.08 116.55 121.35 1yjj n ASP 95 Ca 0.14 1.18 0.00 0.00 -0.01 0.00 0.00 54.79 56.10 1yjj n ASP 95 Cb 0.72 -1.50 0.00 0.00 -1.03 0.00 0.00 41.12 39.30 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 1.35 0.82 3.68 6.12 0.00 0.53 -4.75 105.19 112.95 1yjj n GLY 96 Ca 0.07 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.91 0.06 -3.70 -0.61 0.13 -1.04 -4.80 119.36 108.48 1yjj n ILE 97 Ca 0.00 -0.01 -0.38 0.00 -1.10 0.00 0.00 62.75 61.26 1yjj n ILE 97 Cb 0.00 -1.72 -0.12 0.00 -0.84 0.00 0.00 39.64 36.96 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 1.29 4.44 -0.19 9.51 1.01 -1.26 -1.26 120.40 133.94 1yjj s VAL 98 Ca 0.79 -0.33 -0.07 0.00 0.00 0.00 0.00 61.98 62.37 1yjj s VAL 98 Cb -0.62 -3.19 -0.04 0.00 0.00 0.00 0.00 36.38 32.54 1yjj s VAL 98 CO 0.37 0.19 0.05 -0.69 0.00 0.00 0.00 175.10 175.02 1yjj s VAL 99 N 1.61 4.60 -0.24 2.92 1.01 0.14 -0.98 120.40 129.46 1yjj s VAL 99 Ca 0.05 -0.10 -0.07 0.00 0.00 0.00 0.00 61.98 61.86 1yjj s VAL 99 Cb -0.16 -3.08 -0.03 0.00 0.00 0.00 0.00 36.38 33.10 1yjj s VAL 99 CO 0.05 0.44 0.07 -1.81 0.00 0.00 0.00 175.10 173.85 1yjj s ASP 100 N 0.63 5.20 -0.16 3.32 1.11 0.68 0.48 116.67 127.93 1yjj s ASP 100 Ca 0.03 -0.17 -0.04 0.00 0.18 0.00 0.00 52.55 52.54 1yjj s ASP 100 Cb -0.13 -1.93 -0.03 0.00 1.07 0.00 0.00 42.92 41.90 1yjj s ASP 100 CO 0.02 -0.01 -0.01 -0.69 1.18 0.00 0.00 175.17 175.66 1yjj s VAL 101 N 1.45 4.14 0.24 -1.27 1.01 0.25 0.21 120.40 126.43 1yjj s VAL 101 Ca 0.06 -0.27 -0.03 0.00 0.00 0.00 0.00 61.98 61.73 1yjj s VAL 101 Cb -0.15 -2.82 0.05 0.00 0.00 0.00 0.00 36.38 33.46 1yjj s VAL 101 CO 0.04 0.49 0.33 -0.81 0.00 0.00 0.00 175.10 175.15 1yjj n PRO 102 N 3.41 -0.09 0.05 2.72 -0.04 -1.26 -3.03 135.00 136.76 1yjj n PRO 102 Ca -0.17 -0.61 0.11 0.00 -0.04 0.00 0.00 63.50 62.79 1yjj n PRO 102 Cb 0.52 -0.30 0.02 0.00 -0.04 0.00 0.00 33.50 33.70 1yjj n PRO 102 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1yjj n ASP 103 N -3.15 0.63 -4.06 3.54 5.75 -1.26 -4.47 116.55 113.53 1yjj n ASP 103 Ca 0.04 0.02 -0.32 0.00 -0.01 0.00 0.00 54.79 54.53 1yjj n ASP 103 Cb 0.16 0.73 -0.15 0.00 -1.03 0.00 0.00 41.12 40.83 1yjj n ASP 103 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1yjj s ARG 104 N -3.28 1.96 -0.00 0.11 1.81 -1.26 -4.91 118.95 113.38 1yjj s ARG 104 Ca 0.02 -1.56 0.02 0.00 -1.72 0.00 0.00 55.73 52.48 1yjj s ARG 104 Cb 0.13 -3.07 -0.03 0.00 -0.45 0.00 0.00 34.95 31.54 1yjj s ARG 104 CO 0.80 -0.74 0.05 0.00 -0.68 0.00 0.00 175.30 174.73 1yjj n GLN 105 N 4.39 1.86 0.00 3.54 10.64 -1.26 -4.22 117.38 132.32 1yjj n GLN 105 Ca -0.07 -0.01 0.00 0.00 -1.83 0.00 0.00 57.00 55.09 1yjj n GLN 105 Cb 0.42 -0.91 0.00 0.00 -0.86 0.00 0.00 30.24 28.89 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10