#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 4.27 -0.16 4.33 -0.14 -1.26 -3.10 119.74 123.68 1yjj s LYS 2 Ca 0.00 1.03 0.02 0.00 -1.36 0.00 0.00 55.97 55.66 1yjj s LYS 2 Cb 0.00 -3.60 0.01 0.00 -1.68 0.00 0.00 37.83 32.56 1yjj s LYS 2 CO 0.00 -0.40 -0.21 0.08 -0.76 0.00 0.00 175.35 174.06 1yjj s VAL 3 N 2.42 2.12 -0.12 3.17 1.01 -0.59 0.31 120.40 128.72 1yjj s VAL 3 Ca 0.38 -0.95 -0.01 0.00 0.00 0.00 0.00 61.98 61.41 1yjj s VAL 3 Cb -0.16 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.33 1yjj s VAL 3 CO 0.11 0.54 -0.09 -0.69 0.00 0.00 0.00 175.10 174.97 1yjj s VAL 4 N 0.99 3.45 -0.27 2.92 1.01 -0.29 -0.59 120.40 127.62 1yjj s VAL 4 Ca -0.03 -0.54 -0.06 0.00 0.00 0.00 0.00 61.98 61.36 1yjj s VAL 4 Cb -0.15 -2.45 0.00 0.00 0.00 0.00 0.00 36.38 33.78 1yjj s VAL 4 CO -0.06 0.53 0.04 -0.31 0.00 0.00 0.00 175.10 175.30 1yjj s TYR 5 N 0.03 3.09 -0.36 5.22 2.02 0.12 -0.25 117.35 127.21 1yjj s TYR 5 Ca -0.02 -0.94 -0.14 0.00 -0.37 0.00 0.00 57.07 55.59 1yjj s TYR 5 Cb -0.14 -2.20 -0.00 0.00 -0.40 0.00 0.00 41.96 39.22 1yjj s TYR 5 CO 0.04 -0.55 0.29 0.08 -1.57 0.00 0.00 175.55 173.84 1yjj s VAL 6 N 1.49 5.24 1.08 0.71 1.01 0.22 -1.12 120.40 129.04 1yjj s VAL 6 Ca 0.04 -0.28 -0.18 0.00 0.00 0.00 0.00 61.98 61.56 1yjj s VAL 6 Cb -0.16 -3.81 0.25 0.00 0.00 0.00 0.00 36.38 32.66 1yjj s VAL 6 CO 0.01 -0.13 1.25 -0.94 0.00 0.00 0.00 175.10 175.29 1yjj s SER 7 N 1.72 2.01 -0.03 3.32 1.04 -0.38 -0.62 113.70 120.76 1yjj s SER 7 Ca 0.07 0.33 -0.21 0.00 0.48 0.00 0.00 55.95 56.62 1yjj s SER 7 Cb -0.18 -0.38 -0.27 0.00 0.10 0.00 0.00 66.02 65.30 1yjj s SER 7 CO 0.11 -3.43 0.99 1.12 0.98 0.00 0.00 173.24 173.02 1yjj h HIS 8 N -2.11 0.54 0.00 5.02 2.07 -1.74 -3.02 115.15 115.91 1yjj h HIS 8 Ca -0.44 -0.34 0.00 0.00 -2.85 0.00 0.00 60.37 56.74 1yjj h HIS 8 Cb 1.25 -0.04 0.00 0.00 2.57 0.00 0.00 27.41 31.18 1yjj h HIS 8 CO -1.85 1.20 0.00 -0.40 -3.07 0.00 0.00 177.93 173.82 1yjj n ASP 9 N -4.20 0.00 0.00 3.10 5.75 -1.26 -4.79 116.55 115.14 1yjj n ASP 9 Ca -0.12 0.19 0.00 0.00 -0.01 0.00 0.00 54.79 54.85 1yjj n ASP 9 Cb 0.73 -0.29 0.00 0.00 -1.03 0.00 0.00 41.12 40.52 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 -0.62 1.84 3.72 6.12 0.00 -1.14 -5.04 105.19 110.08 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 -2.45 3.10 -0.14 2.61 -1.32 -1.26 -4.61 115.64 111.56 1yjj s THR 11 Ca 0.00 0.79 -0.06 0.00 -1.21 0.00 0.00 61.69 61.21 1yjj s THR 11 Cb 0.00 -3.51 -0.04 0.00 -1.51 0.00 0.00 72.50 67.44 1yjj s THR 11 CO 0.00 0.06 0.07 -0.13 -2.21 0.00 0.00 174.62 172.42 1yjj s ARG 12 N 1.05 3.57 -0.06 7.08 0.52 -1.26 -1.24 118.95 128.61 1yjj s ARG 12 Ca 0.66 -0.29 0.01 0.00 -0.52 0.00 0.00 55.73 55.59 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 0.53 -0.07 0.50 0.02 0.00 0.00 175.30 176.59 1yjj s ARG 13 N -0.36 1.20 -0.05 3.54 3.52 -0.28 -4.97 118.95 121.55 1yjj s ARG 13 Ca 0.09 -0.22 0.05 0.00 -0.13 0.00 0.00 55.73 55.52 1yjj s ARG 13 Cb -0.12 -1.12 -0.02 0.00 -1.56 0.00 0.00 34.95 32.13 1yjj s ARG 13 CO 0.02 -0.07 -0.20 -1.21 -0.81 0.00 0.00 175.30 173.03 1yjj s GLU 14 N 0.93 2.46 0.38 5.12 8.01 -1.26 0.11 118.70 134.46 1yjj s GLU 14 Ca -0.10 -0.80 0.04 0.00 0.01 0.00 0.00 54.97 54.11 1yjj s GLU 14 Cb -0.15 -2.26 -0.05 0.00 -4.31 0.00 0.00 34.13 27.37 1yjj s GLU 14 CO 0.01 0.53 0.07 -0.51 0.01 0.00 0.00 175.26 175.36 1yjj s LEU 15 N -0.51 2.21 -0.31 1.80 1.43 0.24 -4.96 118.68 118.58 1yjj s LEU 15 Ca 0.07 -1.50 -0.07 0.00 -1.03 0.00 0.00 54.13 51.60 1yjj s LEU 15 Cb -0.11 -0.40 0.01 0.00 0.03 0.00 0.00 46.19 45.72 1yjj s LEU 15 CO 0.01 -0.72 0.09 -1.81 0.23 0.00 0.00 176.35 174.15 1yjj s ASP 16 N -3.59 5.19 -0.19 2.29 1.01 -1.26 -1.55 116.67 118.57 1yjj s ASP 16 Ca 0.29 -0.78 -0.03 0.00 0.71 0.00 0.00 52.55 52.73 1yjj s ASP 16 Cb 0.06 -1.89 -0.01 0.00 1.01 0.00 0.00 42.92 42.09 1yjj s ASP 16 CO 0.14 -0.22 -0.06 -0.69 0.21 0.00 0.00 175.17 174.55 1yjj s VAL 17 N 1.49 3.42 0.78 -1.27 1.01 -1.18 -4.93 120.40 119.72 1yjj s VAL 17 Ca 0.02 -0.50 -0.11 0.00 0.00 0.00 0.00 61.98 61.39 1yjj s VAL 17 Cb -0.18 -2.52 0.06 0.00 0.00 0.00 0.00 36.38 33.75 1yjj s VAL 17 CO 0.03 0.46 1.11 0.00 0.00 0.00 0.00 175.10 176.70 1yjj s ALA 18 N 0.98 2.13 0.36 5.51 0.00 -1.26 -3.02 121.76 126.46 1yjj s ALA 18 Ca -0.00 0.39 -0.28 0.00 0.00 0.00 0.00 51.96 52.07 1yjj s ALA 18 Cb -0.15 -3.32 -0.12 0.00 0.00 0.00 0.00 23.12 19.53 1yjj s ALA 18 CO 0.00 -1.89 1.33 -0.40 0.00 0.00 0.00 175.76 174.80 1yjj n ASP 19 N -3.47 2.98 0.00 0.00 5.75 -1.26 -1.50 116.55 119.04 1yjj n ASP 19 Ca 0.10 1.21 0.00 0.00 -0.01 0.00 0.00 54.79 56.08 1yjj n ASP 19 Cb 0.53 -1.52 0.00 0.00 -1.03 0.00 0.00 41.12 39.10 1yjj n ASP 19 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 20 N 0.70 0.86 3.90 6.12 0.00 -0.84 -4.97 105.19 110.96 1yjj n GLY 20 Ca 0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.50 5.08 0.01 1.61 1.01 -0.56 -4.85 120.40 119.20 1yjj s VAL 21 Ca 0.00 0.04 -0.20 0.00 0.00 0.00 0.00 61.98 61.82 1yjj s VAL 21 Cb 0.00 -3.68 -0.06 0.00 0.00 0.00 0.00 36.38 32.64 1yjj s VAL 21 CO 0.00 -0.16 0.59 -0.94 0.00 0.00 0.00 175.10 174.59 1yjj s SER 22 N -2.84 7.00 0.45 3.32 1.04 -1.26 -1.67 113.70 119.74 1yjj s SER 22 Ca 0.43 1.19 0.25 0.00 0.48 0.00 0.00 55.95 58.30 1yjj s SER 22 Cb -0.11 -2.37 1.27 0.00 0.10 0.00 0.00 66.02 64.91 1yjj s SER 22 CO 0.27 0.13 1.78 -0.07 0.98 0.00 0.00 173.24 176.34 1yjj h LEU 23 N 5.41 0.28 -0.72 2.42 3.38 -1.21 0.85 115.31 125.73 1yjj h LEU 23 Ca -0.46 0.06 -0.10 0.00 0.09 0.00 0.00 57.88 57.47 1yjj h LEU 23 Cb 1.20 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 1yjj h LEU 23 CO 0.68 0.05 -0.10 -0.03 0.09 0.00 0.00 178.44 179.13 1yjj h MET 24 N 0.24 0.88 0.56 1.13 4.05 -0.05 -0.53 114.93 121.23 1yjj h MET 24 Ca 0.58 -0.30 -0.02 0.00 -0.28 0.00 0.00 59.70 59.68 1yjj h MET 24 Cb 1.78 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 32.50 1yjj h MET 24 CO -0.20 0.94 -0.37 1.96 0.23 0.00 0.00 176.91 179.47 1yjj h GLN 25 N 0.80 -0.87 0.00 0.39 1.08 0.48 -1.34 115.11 115.66 1yjj h GLN 25 Ca 0.13 0.06 -0.03 0.00 -1.45 0.00 0.00 58.65 57.36 1yjj h GLN 25 Cb 0.61 0.20 -0.00 0.00 -0.05 0.00 0.00 27.48 28.24 1yjj h GLN 25 CO 0.04 -0.58 -0.16 0.00 -0.95 0.00 0.00 178.83 177.18 1yjj h ALA 26 N -0.56 1.30 0.58 3.87 0.00 -1.46 -3.00 119.26 119.98 1yjj h ALA 26 Ca -0.07 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.67 1yjj h ALA 26 Cb 0.74 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.51 1yjj h ALA 26 CO 0.05 0.20 -0.28 0.00 0.00 0.00 0.00 179.25 179.22 1yjj h ALA 27 N 1.84 -1.00 0.00 0.00 0.00 -0.37 -1.74 119.26 117.99 1yjj h ALA 27 Ca -0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1yjj h ALA 27 Cb 0.41 0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1yjj h ALA 27 CO 0.02 -0.94 0.29 0.28 0.00 0.00 0.00 179.25 178.90 1yjj h VAL 28 N -0.93 0.00 0.00 0.00 2.07 -1.26 0.68 116.25 116.81 1yjj h VAL 28 Ca -0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.44 1yjj h VAL 28 Cb 0.59 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 1yjj h VAL 28 CO 0.13 0.00 -0.67 -1.28 0.02 0.00 0.00 177.57 175.78 1yjj h SER 29 N 0.00 0.00 -0.29 0.57 0.87 -1.33 -3.27 113.55 110.10 1yjj h SER 29 Ca 0.00 -0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 1yjj h SER 29 Cb 0.59 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.55 1yjj h SER 29 CO 0.00 0.05 0.00 0.59 -0.53 0.00 0.00 176.83 176.94 1yjj n ASN 30 N -2.47 3.05 -2.34 6.23 3.02 0.22 -4.99 115.26 117.98 1yjj n ASN 30 Ca 0.02 -2.26 -0.11 0.00 -0.03 0.00 0.00 54.58 52.19 1yjj n ASN 30 Cb 0.49 -0.29 0.05 0.00 -0.61 0.00 0.00 39.78 39.43 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 0.14 0.03 0.82 7.41 0.00 -0.14 -4.99 105.19 108.46 1yjj n GLY 31 Ca 0.13 -0.15 -0.01 0.00 0.00 0.00 0.00 46.02 45.99 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 -3.27 0.79 1.02 -0.61 5.41 -0.93 -4.76 119.36 117.00 1yjj n ILE 32 Ca -0.09 0.26 0.07 0.00 1.00 0.00 0.00 62.75 63.98 1yjj n ILE 32 Cb 0.57 -1.50 0.22 0.00 -0.71 0.00 0.00 39.64 38.22 1yjj n ILE 32 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 1yjj n TYR 33 N -3.23 0.38 0.00 1.39 4.01 -1.26 -4.68 117.16 113.77 1yjj n TYR 33 Ca -0.02 -0.19 0.00 0.00 -0.16 0.00 0.00 57.90 57.53 1yjj n TYR 33 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.10 1yjj n TYR 33 CO 0.00 0.00 0.00 -0.40 -0.46 0.00 0.00 176.86 176.00 1yjj n ASP 34 N 0.43 0.00 -2.23 7.72 5.75 -1.26 -4.79 116.55 122.16 1yjj n ASP 34 Ca 0.13 0.00 -0.11 0.00 -0.01 0.00 0.00 54.79 54.80 1yjj n ASP 34 Cb 0.30 0.00 0.01 0.00 -1.03 0.00 0.00 41.12 40.40 1yjj n ASP 34 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1yjj n ILE 35 N 0.00 -1.64 -2.79 2.12 0.13 -1.26 -3.75 119.36 112.17 1yjj n ILE 35 Ca 0.00 0.17 -0.03 0.00 -1.10 0.00 0.00 62.75 61.79 1yjj n ILE 35 Cb 0.00 -1.86 -0.03 0.00 -0.84 0.00 0.00 39.64 36.91 1yjj n ILE 35 CO 0.00 0.00 0.00 0.52 2.80 0.00 0.00 176.55 179.87 1yjj n VAL 36 N 0.47 -8.77 -3.21 9.51 0.31 -1.26 -4.89 118.33 110.48 1yjj n VAL 36 Ca -0.02 1.77 -0.40 0.00 -0.01 0.00 0.00 64.34 65.68 1yjj n VAL 36 Cb 0.34 -5.21 -0.07 0.00 -0.91 0.00 0.00 33.84 27.99 1yjj n VAL 36 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1yjj s GLY 37 N -0.57 2.03 0.00 2.92 0.00 -1.25 -5.01 107.32 105.45 1yjj s GLY 37 Ca -0.17 -0.39 0.00 0.00 0.00 0.00 0.00 44.72 44.17 1yjj s GLY 37 CO 0.52 1.17 0.48 1.22 0.00 0.00 0.00 173.10 176.49 1yjj n ASP 38 N 4.96 0.00 -0.81 1.64 9.92 -1.26 -4.37 116.55 126.62 1yjj n ASP 38 Ca -0.04 0.65 0.09 0.00 -0.53 0.00 0.00 54.79 54.96 1yjj n ASP 38 Cb 0.50 -0.37 0.11 0.00 -0.64 0.00 0.00 41.12 40.72 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 1.08 1.14 0.00 0.00 0.00 -1.26 -2.82 105.19 103.34 1yjj n GLY 40 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 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 1.84 1.85 -0.02 0.00 -1.26 -4.92 105.19 100.68 1yjj n GLY 41 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.06 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 5.38 -3.32 1.61 2.88 -1.13 -4.90 113.62 114.14 1yjj n SER 42 Ca 0.00 -2.93 -0.16 0.00 -1.33 0.00 0.00 58.87 54.45 1yjj n SER 42 Cb 0.00 -0.69 0.05 0.00 -0.75 0.00 0.00 64.21 62.82 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 0.47 -2.52 -1.35 -1.46 0.00 -1.26 -4.92 120.51 109.48 1yjj n ALA 43 Ca 0.29 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1yjj n ALA 43 Cb 1.19 -4.25 0.00 0.00 0.00 0.00 0.00 19.45 16.38 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 -2.75 0.00 -0.85 0.00 2.88 -1.26 -5.08 113.62 106.56 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 1.35 0.30 0.00 0.00 -1.26 -4.78 120.51 113.12 1yjj n ALA 46 Ca 0.00 -0.72 0.17 0.00 0.00 0.00 0.00 53.44 52.90 1yjj n ALA 46 Cb 0.00 -0.05 0.96 0.00 0.00 0.00 0.00 19.45 20.36 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 2.53 0.31 -0.14 0.00 2.02 -1.85 -2.43 112.91 113.35 1yjj h THR 47 Ca 0.00 -0.16 -0.09 0.00 0.77 0.00 0.00 66.41 66.93 1yjj h THR 47 Cb 0.91 1.12 -0.04 0.00 -1.74 0.00 0.00 68.15 68.40 1yjj h THR 47 CO 0.00 0.03 0.11 0.00 0.37 0.00 0.00 175.52 176.03 1yjj s HIS 49 N -0.52 2.16 0.26 0.00 5.04 -0.92 -2.95 115.29 118.36 1yjj s HIS 49 Ca 0.09 0.61 0.01 0.00 -1.54 0.00 0.00 55.06 54.23 1yjj s HIS 49 Cb 0.07 -4.04 -0.03 0.00 0.04 0.00 0.00 32.58 28.62 1yjj s HIS 49 CO 0.00 -2.69 0.23 0.14 -2.34 0.00 0.00 174.74 170.09 1yjj s VAL 50 N 5.42 0.00 -0.25 0.89 -7.23 -0.83 -4.62 120.40 113.79 1yjj s VAL 50 Ca 0.70 -1.93 0.02 0.00 -1.81 0.00 0.00 61.98 58.96 1yjj s VAL 50 Cb -0.22 -2.49 0.06 0.00 0.56 0.00 0.00 36.38 34.28 1yjj s VAL 50 CO 0.30 0.00 -0.10 -0.31 -0.31 0.00 0.00 175.10 174.68 1yjj s TYR 51 N -3.79 3.04 -0.03 2.82 2.02 0.27 -2.28 117.35 119.40 1yjj s TYR 51 Ca 0.38 -2.17 -0.21 0.00 -0.37 0.00 0.00 57.07 54.70 1yjj s TYR 51 Cb 0.04 -1.84 -0.05 0.00 -0.40 0.00 0.00 41.96 39.71 1yjj s TYR 51 CO 0.18 -0.85 0.61 0.08 -1.57 0.00 0.00 175.55 174.00 1yjj s VAL 52 N 1.18 4.97 -0.11 0.71 1.01 -1.26 0.23 120.40 127.13 1yjj s VAL 52 Ca -0.08 1.26 -0.36 0.00 0.00 0.00 0.00 61.98 62.80 1yjj s VAL 52 Cb -0.20 -3.94 -0.13 0.00 0.00 0.00 0.00 36.38 32.11 1yjj s VAL 52 CO -0.05 0.37 1.79 0.59 0.00 0.00 0.00 175.10 177.79 1yjj n ASN 53 N 3.10 3.01 0.00 3.32 4.13 -0.15 -4.68 115.26 123.99 1yjj n ASN 53 Ca -0.05 1.02 0.00 0.00 1.68 0.00 0.00 54.58 57.23 1yjj n ASN 53 Cb 0.51 -1.30 0.00 0.00 -1.54 0.00 0.00 39.78 37.45 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 5.76 0.00 0.07 3.52 0.28 -1.26 -0.95 120.64 128.06 1yjj n GLU 54 Ca 0.23 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.35 1yjj n GLU 54 Cb 0.24 -1.45 0.15 0.00 1.43 0.00 0.00 31.44 31.81 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 0.76 0.59 -0.00 -1.84 0.00 -1.97 -3.35 119.26 113.45 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 -0.14 1.19 0.00 0.00 0.00 179.25 180.30 1yjj n PHE 56 N -2.22 0.00 -0.10 0.00 3.01 -0.13 -4.60 117.46 113.43 1yjj n PHE 56 Ca 0.03 0.00 -0.14 0.00 1.01 0.00 0.00 57.45 58.35 1yjj n PHE 56 Cb 0.46 0.00 -0.04 0.00 -0.01 0.00 0.00 39.48 39.89 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 0.14 1.28 -0.00 4.37 1.35 -1.69 0.52 112.91 118.88 1yjj h THR 57 Ca 0.00 -1.64 0.00 0.00 -0.55 0.00 0.00 66.41 64.22 1yjj h THR 57 Cb 0.10 1.54 0.00 0.00 -1.73 0.00 0.00 68.15 68.06 1yjj h THR 57 CO 0.00 0.54 -0.07 -0.90 -0.25 0.00 0.00 175.52 174.85 1yjj n ASP 58 N -4.05 0.26 -0.11 5.36 5.75 -1.26 -3.77 116.55 118.72 1yjj n ASP 58 Ca -0.04 -0.40 -0.17 0.00 -0.01 0.00 0.00 54.79 54.17 1yjj n ASP 58 Cb 0.59 -0.16 -0.10 0.00 -1.03 0.00 0.00 41.12 40.42 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 -1.10 0.55 -1.45 0.11 5.02 -1.10 -4.96 118.16 115.22 1yjj n LYS 59 Ca 0.15 0.14 -0.31 0.00 -2.02 0.00 0.00 58.31 56.27 1yjj n LYS 59 Cb 0.26 -1.43 0.07 0.00 -0.02 0.00 0.00 35.03 33.91 1yjj n LYS 59 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1yjj s VAL 60 N -2.44 3.67 -0.13 -0.18 0.11 0.15 -4.88 120.40 116.71 1yjj s VAL 60 Ca -0.31 0.56 -0.31 0.00 -2.93 0.00 0.00 61.98 58.99 1yjj s VAL 60 Cb 0.09 -3.17 -0.09 0.00 -1.53 0.00 0.00 36.38 31.68 1yjj s VAL 60 CO 0.50 -0.69 2.05 -0.81 -3.33 0.00 0.00 175.10 172.82 1yjj n PRO 61 N -3.25 2.16 -1.29 1.54 -0.04 -1.26 -4.84 135.00 128.03 1yjj n PRO 61 Ca 0.08 0.72 -0.50 0.00 -0.04 0.00 0.00 63.50 63.76 1yjj n PRO 61 Cb 0.53 -2.90 -0.07 0.00 -0.04 0.00 0.00 33.50 31.02 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 8.83 -3.19 -1.72 0.55 0.00 -1.26 -4.80 120.51 118.93 1yjj n ALA 62 Ca 0.27 0.51 -0.41 0.00 0.00 0.00 0.00 53.44 53.80 1yjj n ALA 62 Cb 0.36 -1.51 0.00 0.00 0.00 0.00 0.00 19.45 18.31 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 1.21 1.58 -2.03 0.00 0.00 -1.26 -4.97 120.51 115.03 1yjj n ALA 63 Ca 0.17 0.31 -0.28 0.00 0.00 0.00 0.00 53.44 53.64 1yjj n ALA 63 Cb 0.08 -2.30 0.02 0.00 0.00 0.00 0.00 19.45 17.25 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 -0.37 5.81 0.36 0.00 2.20 -1.26 -4.91 114.94 116.77 1yjj s ASN 64 Ca 0.58 0.99 0.18 0.00 -0.94 0.00 0.00 52.86 53.66 1yjj s ASN 64 Cb -0.52 -2.01 0.96 0.00 -2.00 0.00 0.00 41.25 37.69 1yjj s ASN 64 CO 0.61 -1.00 1.48 1.05 -2.94 0.00 0.00 177.10 176.30 1yjj h GLU 65 N -0.24 0.00 -0.13 3.55 4.11 -2.00 -0.80 114.58 119.07 1yjj h GLU 65 Ca -0.45 0.00 -0.21 0.00 0.07 0.00 0.00 59.36 58.76 1yjj h GLU 65 Cb 1.23 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.49 1yjj h GLU 65 CO 0.62 0.00 -0.77 0.00 0.07 0.00 0.00 179.01 178.93 1yjj h ARG 66 N 0.00 0.69 -0.00 1.06 3.08 -2.01 -3.19 114.38 114.01 1yjj h ARG 66 Ca 0.00 -0.56 -0.23 0.00 0.07 0.00 0.00 59.98 59.26 1yjj h ARG 66 Cb 0.42 0.12 0.02 0.00 0.08 0.00 0.00 29.97 30.61 1yjj h ARG 66 CO 0.00 1.18 -0.89 0.93 -1.07 0.00 0.00 179.97 180.12 1yjj h GLU 67 N 0.47 0.61 -0.86 0.04 5.08 -1.51 -2.75 114.58 115.66 1yjj h GLU 67 Ca -0.05 -0.65 0.20 0.00 -1.00 0.00 0.00 59.36 57.87 1yjj h GLU 67 Cb 1.38 0.18 -0.06 0.00 0.50 0.00 0.00 28.75 30.76 1yjj h GLU 67 CO 0.15 1.25 0.58 0.82 -1.00 0.00 0.00 179.01 180.82 1yjj h ILE 68 N 0.23 0.67 0.04 3.13 5.03 -1.61 1.71 117.51 126.71 1yjj h ILE 68 Ca -0.11 -0.11 -0.24 0.00 -0.12 0.00 0.00 64.86 64.28 1yjj h ILE 68 Cb 1.57 0.32 -0.02 0.00 -3.03 0.00 0.00 36.82 35.66 1yjj h ILE 68 CO 0.18 0.06 -1.12 1.23 -0.68 0.00 0.00 178.15 177.81 1yjj h GLY 69 N 0.32 0.11 1.63 5.37 0.00 -1.53 -2.99 103.07 105.98 1yjj h GLY 69 Ca 0.44 -0.27 -0.27 0.00 0.00 0.00 0.00 47.33 47.22 1yjj h GLY 69 CO -0.14 0.24 -1.24 -0.33 0.00 0.00 0.00 176.54 175.07 1yjj h MET 70 N 0.03 0.27 0.00 4.80 2.86 -0.36 -3.13 114.93 119.40 1yjj h MET 70 Ca -0.07 -0.46 -0.00 0.00 -2.06 0.00 0.00 59.70 57.11 1yjj h MET 70 Cb 1.85 0.17 -0.00 0.00 0.06 0.00 0.00 31.60 33.68 1yjj h MET 70 CO 0.15 1.22 -0.01 -0.07 1.06 0.00 0.00 176.91 179.26 1yjj h LEU 71 N 0.07 0.00 -0.00 1.22 3.38 0.23 0.49 115.31 120.70 1yjj h LEU 71 Ca -0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.84 1yjj h LEU 71 Cb 1.97 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.72 1yjj h LEU 71 CO 0.20 0.01 -0.03 1.21 0.09 0.00 0.00 178.44 179.92 1yjj n GLU 72 N -4.53 0.03 -0.39 1.13 4.07 -1.13 -3.02 120.64 116.81 1yjj n GLU 72 Ca -0.03 -0.00 0.12 0.00 -0.06 0.00 0.00 57.16 57.19 1yjj n GLU 72 Cb 0.10 -1.50 0.33 0.00 -0.06 0.00 0.00 31.44 30.30 1yjj n GLU 72 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1yjj s VAL 74 N -1.05 2.10 -0.37 0.00 -7.23 -1.09 -4.88 120.40 107.89 1yjj s VAL 74 Ca 0.49 0.03 0.23 0.00 -1.81 0.00 0.00 61.98 60.92 1yjj s VAL 74 Cb 0.26 -2.93 -0.12 0.00 0.56 0.00 0.00 36.38 34.15 1yjj s VAL 74 CO 0.33 -0.04 0.92 0.41 -0.31 0.00 0.00 175.10 176.41 1yjj n THR 75 N -3.48 0.29 -3.05 5.32 -1.04 -1.19 -4.96 114.28 106.16 1yjj n THR 75 Ca 0.07 -0.40 -0.13 0.00 -2.04 0.00 0.00 64.05 61.55 1yjj n THR 75 Cb 0.60 -0.02 0.04 0.00 -1.82 0.00 0.00 70.33 69.13 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 -2.03 0.82 -2.46 2.41 0.00 -1.26 -5.00 120.51 112.98 1yjj n ALA 76 Ca 0.00 -1.40 -0.42 0.00 0.00 0.00 0.00 53.44 51.62 1yjj n ALA 76 Cb 0.50 0.39 -0.03 0.00 0.00 0.00 0.00 19.45 20.31 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 -3.75 4.54 0.36 0.00 2.56 -1.26 -5.03 118.70 116.12 1yjj s GLU 77 Ca 0.40 1.59 -0.19 0.00 0.00 0.00 0.00 54.97 56.77 1yjj s GLU 77 Cb -0.03 -3.38 -0.10 0.00 2.00 0.00 0.00 34.13 32.62 1yjj s GLU 77 CO 0.25 -0.07 0.86 -1.17 -0.56 0.00 0.00 175.26 174.57 1yjj s LEU 78 N 0.69 4.07 0.23 2.70 2.96 -1.26 -5.07 118.68 123.00 1yjj s LEU 78 Ca 0.53 1.54 0.08 0.00 -0.22 0.00 0.00 54.13 56.07 1yjj s LEU 78 Cb -0.25 -4.23 -0.04 0.00 0.50 0.00 0.00 46.19 42.16 1yjj s LEU 78 CO 0.30 -0.24 0.04 -0.54 -1.32 0.00 0.00 176.35 174.59 1yjj s LYS 79 N -2.87 2.47 0.40 1.98 -0.14 -1.26 -4.98 119.74 115.34 1yjj s LYS 79 Ca 0.56 -1.23 0.10 0.00 -1.36 0.00 0.00 55.97 54.04 1yjj s LYS 79 Cb -0.11 -2.32 0.89 0.00 -1.68 0.00 0.00 37.83 34.62 1yjj s LYS 79 CO 0.17 0.40 1.97 -1.00 -0.76 0.00 0.00 175.35 176.12 1yjj h PRO 80 N 2.07 0.55 -0.37 -1.68 0.13 -2.02 -1.64 132.00 129.05 1yjj h PRO 80 Ca -0.46 -0.03 -0.19 0.00 -0.87 0.00 0.00 66.00 64.45 1yjj h PRO 80 Cb 1.23 -0.13 -0.11 0.00 0.13 0.00 0.00 31.00 32.13 1yjj h PRO 80 CO 0.60 0.37 -0.07 0.27 -0.23 0.00 0.00 178.00 178.94 1yjj n ASN 81 N -4.48 2.51 -4.76 1.44 2.04 -1.26 -5.03 115.26 105.71 1yjj n ASN 81 Ca 0.10 -3.77 -0.38 0.00 -0.44 0.00 0.00 54.58 50.09 1yjj n ASN 81 Cb 0.31 -0.64 0.01 0.00 -2.53 0.00 0.00 39.78 36.93 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 -2.50 5.86 0.22 0.53 0.15 -0.62 -4.15 113.70 113.19 1yjj s SER 82 Ca 0.45 2.51 -0.05 0.00 0.70 0.00 0.00 55.95 59.56 1yjj s SER 82 Cb 0.41 -2.62 -0.03 0.00 -1.71 0.00 0.00 66.02 62.07 1yjj s SER 82 CO -0.00 -1.15 0.24 -0.13 1.20 0.00 0.00 173.24 173.41 1yjj s ARG 83 N -2.72 1.33 0.50 5.44 1.81 -0.97 -4.91 118.95 119.43 1yjj s ARG 83 Ca 0.66 -1.52 0.07 0.00 -1.72 0.00 0.00 55.73 53.22 1yjj s ARG 83 Cb -0.34 0.34 0.03 0.00 -0.45 0.00 0.00 34.95 34.53 1yjj s ARG 83 CO 0.41 -0.48 0.51 -0.51 -0.68 0.00 0.00 175.30 174.55 1yjj s LEU 84 N -3.12 3.11 -0.01 2.53 1.43 -1.26 -1.96 118.68 119.40 1yjj s LEU 84 Ca 0.34 -0.91 0.14 0.00 -1.03 0.00 0.00 54.13 52.67 1yjj s LEU 84 Cb 0.04 -1.71 -0.18 0.00 0.03 0.00 0.00 46.19 44.37 1yjj s LEU 84 CO 0.11 -0.99 0.46 0.00 0.23 0.00 0.00 176.35 176.16 1yjj n GLN 87 N -1.95 2.77 -3.62 0.00 1.13 -1.26 -4.84 117.38 109.61 1yjj n GLN 87 Ca 0.00 -2.14 -0.38 0.00 -1.94 0.00 0.00 57.00 52.54 1yjj n GLN 87 Cb 0.46 -1.33 -0.11 0.00 0.11 0.00 0.00 30.24 29.37 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 -1.01 5.02 -0.27 5.09 1.09 -1.26 -4.97 121.20 124.89 1yjj s ILE 88 Ca 0.28 -0.03 -0.14 0.00 -1.10 0.00 0.00 60.65 59.67 1yjj s ILE 88 Cb 0.15 -3.43 -0.04 0.00 -1.06 0.00 0.00 42.46 38.08 1yjj s ILE 88 CO 0.19 0.21 0.32 -0.63 -0.10 0.00 0.00 174.94 174.93 1yjj s ILE 89 N 1.71 5.22 0.60 2.92 1.09 -1.26 -2.57 121.20 128.90 1yjj s ILE 89 Ca 0.06 0.45 -0.15 0.00 -1.10 0.00 0.00 60.65 59.92 1yjj s ILE 89 Cb -0.16 -3.65 -0.04 0.00 -1.06 0.00 0.00 42.46 37.56 1yjj s ILE 89 CO 0.09 0.20 1.05 -0.32 -0.10 0.00 0.00 174.94 175.86 1yjj s MET 90 N 1.90 3.32 -0.04 2.79 1.75 -0.67 -4.81 119.30 123.53 1yjj s MET 90 Ca 0.13 1.17 -0.20 0.00 -1.25 0.00 0.00 55.69 55.54 1yjj s MET 90 Cb -0.16 -2.03 0.04 0.00 2.84 0.00 0.00 34.83 35.52 1yjj s MET 90 CO 0.10 -0.81 0.45 0.95 -0.65 0.00 0.00 175.02 175.06 1yjj s THR 91 N -2.51 0.03 0.20 10.11 -4.23 -1.26 -1.98 115.64 116.01 1yjj s THR 91 Ca 0.63 -0.27 -0.10 0.00 -1.18 0.00 0.00 61.69 60.77 1yjj s THR 91 Cb -0.16 -0.75 0.13 0.00 1.34 0.00 0.00 72.50 73.07 1yjj s THR 91 CO 0.38 -0.15 1.76 1.55 -0.54 0.00 0.00 174.62 177.62 1yjj h PRO 92 N 3.73 0.44 -0.36 3.99 0.13 -1.95 -0.59 132.00 137.39 1yjj h PRO 92 Ca -0.29 -0.03 0.05 0.00 -0.87 0.00 0.00 66.00 64.87 1yjj h PRO 92 Cb 1.16 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 32.18 1yjj h PRO 92 CO 0.38 0.29 0.25 1.05 -0.23 0.00 0.00 178.00 179.74 1yjj h GLU 93 N 0.45 0.27 -0.44 0.86 4.11 -2.03 0.26 114.58 118.07 1yjj h GLU 93 Ca 0.29 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.71 1yjj h GLU 93 Cb 0.32 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.51 1yjj h GLU 93 CO -0.27 0.18 0.00 1.28 0.07 0.00 0.00 179.01 180.27 1yjj n LEU 94 N -4.48 2.16 -4.70 3.06 4.77 -0.27 -4.94 117.00 112.60 1yjj n LEU 94 Ca 0.04 -1.08 -0.43 0.00 -0.03 0.00 0.00 56.01 54.51 1yjj n LEU 94 Cb 0.24 -0.30 -0.01 0.00 -2.33 0.00 0.00 43.42 41.01 1yjj n LEU 94 CO 0.35 0.47 0.97 -0.90 -1.33 0.00 0.00 177.39 176.95 1yjj n ASP 95 N 0.50 2.94 0.00 -1.43 5.75 0.90 -2.85 116.55 122.36 1yjj n ASP 95 Ca 0.12 1.19 0.00 0.00 -0.01 0.00 0.00 54.79 56.09 1yjj n ASP 95 Cb 0.37 -1.49 0.00 0.00 -1.03 0.00 0.00 41.12 38.97 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 1.13 0.65 3.64 6.12 0.00 0.15 -4.74 105.19 112.14 1yjj n GLY 96 Ca 0.06 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.34 0.47 -3.68 -0.61 0.00 -1.06 -4.73 119.36 108.40 1yjj n ILE 97 Ca 0.00 -0.12 -0.38 0.00 0.00 0.00 0.00 62.75 62.25 1yjj n ILE 97 Cb 0.00 -1.25 -0.12 0.00 0.00 0.00 0.00 39.64 38.27 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 0.00 0.00 0.00 176.55 175.86 1yjj s VAL 98 N 0.31 4.47 -0.22 9.51 1.01 -1.26 -1.13 120.40 133.08 1yjj s VAL 98 Ca 0.75 -0.48 -0.08 0.00 0.00 0.00 0.00 61.98 62.17 1yjj s VAL 98 Cb -0.75 -3.28 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 1yjj s VAL 98 CO 0.46 0.07 0.09 -0.69 0.00 0.00 0.00 175.10 175.02 1yjj s VAL 99 N 1.59 4.76 -0.27 2.92 1.01 0.66 -0.98 120.40 130.09 1yjj s VAL 99 Ca 0.04 -0.03 -0.10 0.00 0.00 0.00 0.00 61.98 61.89 1yjj s VAL 99 Cb -0.17 -3.19 -0.05 0.00 0.00 0.00 0.00 36.38 32.97 1yjj s VAL 99 CO 0.05 0.39 0.16 -1.81 0.00 0.00 0.00 175.10 173.90 1yjj s ASP 100 N 0.97 5.86 -0.18 3.32 1.11 0.61 0.71 116.67 129.07 1yjj s ASP 100 Ca 0.05 -0.04 -0.06 0.00 0.18 0.00 0.00 52.55 52.68 1yjj s ASP 100 Cb -0.14 -2.08 -0.04 0.00 1.07 0.00 0.00 42.92 41.74 1yjj s ASP 100 CO 0.03 -0.04 0.03 -0.69 1.18 0.00 0.00 175.17 175.68 1yjj s VAL 101 N 1.67 4.46 0.34 -1.27 1.01 0.21 0.96 120.40 127.77 1yjj s VAL 101 Ca 0.07 -0.15 -0.04 0.00 0.00 0.00 0.00 61.98 61.85 1yjj s VAL 101 Cb -0.16 -2.99 0.07 0.00 0.00 0.00 0.00 36.38 33.30 1yjj s VAL 101 CO 0.09 0.47 0.46 -0.81 0.00 0.00 0.00 175.10 175.30 1yjj n PRO 102 N 3.60 -0.25 0.04 2.72 -0.04 -1.26 -2.66 135.00 137.15 1yjj n PRO 102 Ca -0.17 -0.82 0.12 0.00 -0.04 0.00 0.00 63.50 62.58 1yjj n PRO 102 Cb 0.52 -0.43 0.08 0.00 -0.04 0.00 0.00 33.50 33.63 1yjj n PRO 102 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1yjj n ASP 103 N -3.22 0.64 -4.07 3.54 9.92 -1.26 -4.51 116.55 117.59 1yjj n ASP 103 Ca 0.06 -0.07 -0.32 0.00 -0.53 0.00 0.00 54.79 53.93 1yjj n ASP 103 Cb 0.21 0.56 -0.15 0.00 -0.64 0.00 0.00 41.12 41.11 1yjj n ASP 103 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1yjj s ARG 104 N -3.19 2.13 -0.00 -1.24 1.81 -1.26 -4.93 118.95 112.26 1yjj s ARG 104 Ca 0.04 -1.43 0.05 0.00 -1.72 0.00 0.00 55.73 52.67 1yjj s ARG 104 Cb 0.14 -2.96 -0.07 0.00 -0.45 0.00 0.00 34.95 31.61 1yjj s ARG 104 CO 0.77 -0.63 0.17 1.04 -0.68 0.00 0.00 175.30 175.97 1yjj n GLN 105 N 4.41 2.91 0.00 3.54 3.00 -1.26 -4.29 117.38 125.69 1yjj n GLN 105 Ca -0.11 -0.02 0.00 0.00 -0.01 0.00 0.00 57.00 56.86 1yjj n GLN 105 Cb 0.42 -0.92 0.00 0.00 0.00 0.00 0.00 30.24 29.74 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.06 178.93