#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 4.18 -0.15 4.33 -0.14 -1.26 -3.12 119.74 123.58 1yjj s LYS 2 Ca 0.00 0.65 0.02 0.00 -1.36 0.00 0.00 55.97 55.28 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 -0.32 -0.20 0.08 -0.76 0.00 0.00 175.35 174.14 1yjj s VAL 3 N 2.19 2.15 -0.14 3.17 1.01 -0.59 0.32 120.40 128.51 1yjj s VAL 3 Ca 0.29 -0.94 -0.02 0.00 0.00 0.00 0.00 61.98 61.31 1yjj s VAL 3 Cb -0.16 -1.88 -0.02 0.00 0.00 0.00 0.00 36.38 34.32 1yjj s VAL 3 CO 0.10 0.54 -0.07 -0.69 0.00 0.00 0.00 175.10 174.98 1yjj s VAL 4 N 0.95 3.63 -0.27 2.92 1.01 -0.21 -0.96 120.40 127.47 1yjj s VAL 4 Ca -0.04 -0.46 -0.07 0.00 0.00 0.00 0.00 61.98 61.42 1yjj s VAL 4 Cb -0.15 -2.56 -0.00 0.00 0.00 0.00 0.00 36.38 33.67 1yjj s VAL 4 CO -0.05 0.52 0.07 -0.31 0.00 0.00 0.00 175.10 175.33 1yjj s TYR 5 N 0.21 3.11 -0.39 5.22 2.02 0.84 -0.42 117.35 127.94 1yjj s TYR 5 Ca -0.04 -0.79 -0.15 0.00 -0.37 0.00 0.00 57.07 55.72 1yjj s TYR 5 Cb -0.14 -2.24 0.01 0.00 -0.40 0.00 0.00 41.96 39.19 1yjj s TYR 5 CO 0.04 -0.50 0.31 0.08 -1.57 0.00 0.00 175.55 173.90 1yjj s VAL 6 N 1.54 5.24 1.00 0.71 1.01 0.33 -0.98 120.40 129.24 1yjj s VAL 6 Ca 0.04 -0.48 -0.17 0.00 0.00 0.00 0.00 61.98 61.37 1yjj s VAL 6 Cb -0.16 -3.89 0.24 0.00 0.00 0.00 0.00 36.38 32.56 1yjj s VAL 6 CO 0.02 -0.25 1.15 -1.54 0.00 0.00 0.00 175.10 174.48 1yjj n SER 7 N 5.22 -0.72 0.03 3.32 3.41 -0.68 -0.80 113.62 123.41 1yjj n SER 7 Ca -0.11 -1.32 -0.19 0.00 -0.26 0.00 0.00 58.87 56.99 1yjj n SER 7 Cb 0.48 -0.94 -0.12 0.00 -0.26 0.00 0.00 64.21 63.37 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 0.71 0.00 7.33 2.07 -1.77 -3.04 115.15 118.38 1yjj h HIS 8 Ca -0.39 -0.43 0.00 0.00 -2.85 0.00 0.00 60.37 56.70 1yjj h HIS 8 Cb 1.12 -0.07 0.00 0.00 2.57 0.00 0.00 27.41 31.04 1yjj h HIS 8 CO 0.00 1.27 0.00 -0.40 -3.07 0.00 0.00 177.93 175.73 1yjj n ASP 9 N -4.09 0.00 0.00 3.10 5.75 -1.26 -4.80 116.55 115.26 1yjj n ASP 9 Ca -0.12 0.38 0.00 0.00 -0.01 0.00 0.00 54.79 55.04 1yjj n ASP 9 Cb 0.79 -0.42 0.00 0.00 -1.03 0.00 0.00 41.12 40.46 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 -0.80 0.46 3.72 6.12 0.00 -1.15 -5.04 105.19 108.50 1yjj n GLY 10 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 -2.13 3.64 -0.19 2.61 -1.32 -1.26 -4.70 115.64 112.29 1yjj s THR 11 Ca 0.00 1.24 -0.10 0.00 -1.21 0.00 0.00 61.69 61.61 1yjj s THR 11 Cb 0.00 -3.79 -0.05 0.00 -1.51 0.00 0.00 72.50 67.15 1yjj s THR 11 CO 0.00 0.13 0.16 -0.13 -2.21 0.00 0.00 174.62 172.57 1yjj s ARG 12 N 0.64 4.16 -0.19 7.08 0.52 -1.26 -1.69 118.95 128.21 1yjj s ARG 12 Ca 0.59 -0.16 0.01 0.00 -0.52 0.00 0.00 55.73 55.64 1yjj s ARG 12 Cb -0.33 -3.41 0.03 0.00 0.52 0.00 0.00 34.95 31.76 1yjj s ARG 12 CO 0.32 0.32 -0.17 0.50 0.02 0.00 0.00 175.30 176.29 1yjj s ARG 13 N 0.30 2.68 -0.14 3.54 6.06 -0.16 -4.94 118.95 126.29 1yjj s ARG 13 Ca 0.10 -0.85 -0.03 0.00 -2.50 0.00 0.00 55.73 52.45 1yjj s ARG 13 Cb -0.11 -2.52 -0.03 0.00 0.06 0.00 0.00 34.95 32.35 1yjj s ARG 13 CO -0.01 -0.28 -0.06 -1.21 -2.50 0.00 0.00 175.30 171.24 1yjj s GLU 14 N 1.31 3.51 0.39 5.12 8.01 -1.26 -0.11 118.70 135.66 1yjj s GLU 14 Ca 0.03 -0.55 0.04 0.00 0.01 0.00 0.00 54.97 54.49 1yjj s GLU 14 Cb -0.14 -2.83 -0.04 0.00 -4.31 0.00 0.00 34.13 26.81 1yjj s GLU 14 CO -0.11 0.30 0.08 -0.51 0.01 0.00 0.00 175.26 175.02 1yjj s LEU 15 N 0.19 2.15 -0.30 1.80 1.43 -0.13 -4.96 118.68 118.86 1yjj s LEU 15 Ca -0.03 -1.54 -0.07 0.00 -1.03 0.00 0.00 54.13 51.45 1yjj s LEU 15 Cb -0.14 -0.34 0.01 0.00 0.03 0.00 0.00 46.19 45.75 1yjj s LEU 15 CO 0.03 -0.77 0.10 -0.62 0.23 0.00 0.00 176.35 175.32 1yjj s ASP 16 N -3.60 5.23 -0.21 2.29 2.15 -1.26 -1.54 116.67 119.72 1yjj s ASP 16 Ca 0.27 -0.72 -0.05 0.00 0.43 0.00 0.00 52.55 52.48 1yjj s ASP 16 Cb 0.05 -1.90 -0.02 0.00 -0.30 0.00 0.00 42.92 40.75 1yjj s ASP 16 CO 0.14 -0.21 -0.00 -0.69 -0.17 0.00 0.00 175.17 174.23 1yjj s VAL 17 N 1.51 3.82 0.74 1.11 1.01 -1.18 -4.92 120.40 122.49 1yjj s VAL 17 Ca 0.03 -0.35 -0.13 0.00 0.00 0.00 0.00 61.98 61.52 1yjj s VAL 17 Cb -0.17 -2.74 0.04 0.00 0.00 0.00 0.00 36.38 33.51 1yjj s VAL 17 CO 0.03 0.41 1.13 0.00 0.00 0.00 0.00 175.10 176.68 1yjj s ALA 18 N 1.25 2.19 0.34 5.51 0.00 -1.26 -3.62 121.76 126.16 1yjj s ALA 18 Ca 0.03 0.56 -0.28 0.00 0.00 0.00 0.00 51.96 52.27 1yjj s ALA 18 Cb -0.15 -3.36 -0.12 0.00 0.00 0.00 0.00 23.12 19.49 1yjj s ALA 18 CO 0.01 -1.76 1.30 -0.40 0.00 0.00 0.00 175.76 174.91 1yjj n ASP 19 N -3.03 2.81 0.00 0.00 5.75 -1.26 -1.36 116.55 119.45 1yjj n ASP 19 Ca 0.11 1.21 0.00 0.00 -0.01 0.00 0.00 54.79 56.10 1yjj n ASP 19 Cb 0.52 -1.49 0.00 0.00 -1.03 0.00 0.00 41.12 39.12 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 0.81 0.84 3.89 6.12 0.00 -1.13 -4.98 105.19 110.74 1yjj n GLY 20 Ca 0.05 0.00 -0.31 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 -3.45 5.00 0.03 1.61 1.01 -0.47 -4.90 120.40 119.23 1yjj s VAL 21 Ca 0.00 0.27 -0.20 0.00 0.00 0.00 0.00 61.98 62.05 1yjj s VAL 21 Cb 0.00 -3.65 -0.06 0.00 0.00 0.00 0.00 36.38 32.67 1yjj s VAL 21 CO 0.00 -0.13 0.59 -0.94 0.00 0.00 0.00 175.10 174.62 1yjj s SER 22 N -2.62 7.01 0.13 3.32 1.04 -1.26 -2.73 113.70 118.59 1yjj s SER 22 Ca 0.45 1.20 -0.31 0.00 0.48 0.00 0.00 55.95 57.78 1yjj s SER 22 Cb -0.11 -2.36 -0.08 0.00 0.10 0.00 0.00 66.02 63.57 1yjj s SER 22 CO 0.24 0.17 1.57 -0.07 0.98 0.00 0.00 173.24 176.14 1yjj h LEU 23 N 5.20 -1.45 -1.35 2.42 3.38 -1.28 0.84 115.31 123.07 1yjj h LEU 23 Ca -0.47 0.18 0.00 0.00 0.09 0.00 0.00 57.88 57.69 1yjj h LEU 23 Cb 1.21 0.58 -0.00 0.00 0.09 0.00 0.00 40.66 42.54 1yjj h LEU 23 CO 0.67 -0.45 0.55 -0.03 0.09 0.00 0.00 178.44 179.27 1yjj h MET 24 N -0.53 0.00 0.14 1.13 4.05 -1.43 -0.22 114.93 118.06 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 0.65 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.45 1yjj h MET 24 CO -0.41 0.00 -0.07 0.37 0.23 0.00 0.00 176.91 177.04 1yjj h GLN 25 N 0.00 -0.18 0.00 0.39 4.15 0.43 -3.02 115.11 116.89 1yjj h GLN 25 Ca 0.00 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 1yjj h GLN 25 Cb 1.11 0.04 -0.00 0.00 0.21 0.00 0.00 27.48 28.84 1yjj h GLN 25 CO -0.00 -0.12 -0.04 0.00 -1.93 0.00 0.00 178.83 176.75 1yjj h ALA 26 N -1.40 1.31 0.25 3.38 0.00 -0.93 -2.87 119.26 119.00 1yjj h ALA 26 Ca -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1yjj h ALA 26 Cb 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1yjj h ALA 26 CO 0.03 0.04 -0.12 0.00 0.00 0.00 0.00 179.25 179.20 1yjj h ALA 27 N 1.96 -0.34 -0.04 0.00 0.00 -1.16 -2.31 119.26 117.37 1yjj h ALA 27 Ca -0.00 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.73 1yjj h ALA 27 Cb 0.12 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1yjj h ALA 27 CO 0.00 -0.50 0.35 0.28 0.00 0.00 0.00 179.25 179.38 1yjj h VAL 28 N -0.72 0.04 0.00 0.00 2.07 -1.37 0.93 116.25 117.21 1yjj h VAL 28 Ca -0.03 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1yjj h VAL 28 Cb 0.49 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 1yjj h VAL 28 CO 0.06 0.00 -0.83 -1.28 0.02 0.00 0.00 177.57 175.54 1yjj h SER 29 N 0.00 0.00 -0.46 0.57 0.87 -1.47 -3.26 113.55 109.80 1yjj h SER 29 Ca 0.02 -0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1yjj h SER 29 Cb 0.72 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 1yjj h SER 29 CO -0.00 0.02 0.00 0.59 -0.53 0.00 0.00 176.83 176.91 1yjj n ASN 30 N -2.64 3.61 -2.34 6.23 3.02 0.30 -4.97 115.26 118.47 1yjj n ASN 30 Ca 0.01 -2.24 -0.12 0.00 -0.03 0.00 0.00 54.58 52.20 1yjj n ASN 30 Cb 0.53 -0.39 0.05 0.00 -0.61 0.00 0.00 39.78 39.36 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 0.68 0.04 0.75 7.41 0.00 0.00 -4.98 105.19 109.09 1yjj n GLY 31 Ca 0.18 -0.14 -0.02 0.00 0.00 0.00 0.00 46.02 46.04 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 -3.41 0.91 0.98 -0.61 5.41 -0.81 -4.75 119.36 117.08 1yjj n ILE 32 Ca -0.08 0.27 0.07 0.00 1.00 0.00 0.00 62.75 64.01 1yjj n ILE 32 Cb 0.56 -1.61 0.20 0.00 -0.71 0.00 0.00 39.64 38.09 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 -3.38 0.41 0.00 1.39 4.02 -1.26 -4.70 117.16 113.63 1yjj n TYR 33 Ca -0.03 -0.20 0.00 0.00 -0.01 0.00 0.00 57.90 57.66 1yjj n TYR 33 Cb 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.43 1yjj n TYR 33 CO 0.00 0.00 0.00 -0.40 -1.01 0.00 0.00 176.86 175.45 1yjj n ASP 34 N 0.46 0.00 0.00 7.72 5.75 -1.26 -4.31 116.55 124.90 1yjj n ASP 34 Ca 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.90 1yjj n ASP 34 Cb 0.29 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.38 1yjj n ASP 34 CO 0.00 0.00 0.00 2.30 -0.11 0.00 0.00 177.20 179.39 1yjj n ILE 35 N 0.00 0.00 -3.64 2.12 -5.35 -1.26 -4.00 119.36 107.23 1yjj n ILE 35 Ca 0.00 0.00 -0.32 0.00 -0.27 0.00 0.00 62.75 62.16 1yjj n ILE 35 Cb 0.00 0.00 -0.05 0.00 -1.74 0.00 0.00 39.64 37.85 1yjj n ILE 35 CO 0.00 0.00 0.00 -0.69 -1.76 0.00 0.00 176.55 174.10 1yjj s VAL 36 N 0.00 5.14 -0.41 7.28 1.01 -1.26 -5.06 120.40 127.09 1yjj s VAL 36 Ca 0.00 0.16 0.06 0.00 0.00 0.00 0.00 61.98 62.20 1yjj s VAL 36 Cb 0.00 -3.62 0.18 0.00 0.00 0.00 0.00 36.38 32.94 1yjj s VAL 36 CO 0.00 0.10 0.68 -0.83 0.00 0.00 0.00 175.10 175.05 1yjj s GLY 37 N -2.25 -1.30 0.00 4.51 0.00 -1.26 -5.01 107.32 102.02 1yjj s GLY 37 Ca 0.39 0.24 0.00 0.00 0.00 0.00 0.00 44.72 45.35 1yjj s GLY 37 CO 0.23 3.73 0.52 1.22 0.00 0.00 0.00 173.10 178.80 1yjj n ASP 38 N 4.18 0.00 -0.14 1.64 9.92 -1.26 -3.97 116.55 126.91 1yjj n ASP 38 Ca 0.11 0.69 0.14 0.00 -0.53 0.00 0.00 54.79 55.20 1yjj n ASP 38 Cb 0.57 -0.40 0.52 0.00 -0.64 0.00 0.00 41.12 41.17 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 1.32 0.42 0.00 0.00 0.00 -1.25 -2.76 105.19 102.92 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 -1.65 1.45 1.69 -0.02 0.00 -1.26 -4.99 105.19 100.41 1yjj n GLY 41 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.09 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 -1.11 -4.93 113.62 113.76 1yjj n SER 42 Ca 0.00 -2.73 -0.18 0.00 -1.33 0.00 0.00 58.87 54.63 1yjj n SER 42 Cb 0.00 -0.64 0.07 0.00 -0.75 0.00 0.00 64.21 62.89 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 0.67 -2.39 -2.13 -1.46 0.00 -1.26 -4.93 120.51 109.01 1yjj n ALA 43 Ca 0.25 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1yjj n ALA 43 Cb 1.04 -4.82 -0.00 0.00 0.00 0.00 0.00 19.45 15.66 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 -3.14 0.12 -0.84 0.00 3.41 -1.26 -5.03 113.62 106.88 1yjj n SER 44 Ca -0.12 -1.79 0.00 0.00 -0.26 0.00 0.00 58.87 56.70 1yjj n SER 44 Cb 0.63 -0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 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 1.47 0.29 0.00 0.00 -1.26 -4.75 120.51 113.27 1yjj n ALA 46 Ca 0.00 -0.57 0.19 0.00 0.00 0.00 0.00 53.44 53.06 1yjj n ALA 46 Cb 0.00 0.00 1.00 0.00 0.00 0.00 0.00 19.45 20.45 1yjj n ALA 46 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1yjj h THR 47 N 1.00 0.23 -0.50 0.00 1.35 -1.86 -1.49 112.91 111.64 1yjj h THR 47 Ca 0.00 0.00 -0.32 0.00 -0.55 0.00 0.00 66.41 65.54 1yjj h THR 47 Cb 0.52 0.90 -0.15 0.00 -1.73 0.00 0.00 68.15 67.70 1yjj h THR 47 CO 0.00 0.00 0.41 0.00 -0.25 0.00 0.00 175.52 175.68 1yjj s HIS 49 N -1.84 2.49 0.35 0.00 5.04 -0.56 -2.06 115.29 118.72 1yjj s HIS 49 Ca 0.31 0.76 0.02 0.00 -1.54 0.00 0.00 55.06 54.62 1yjj s HIS 49 Cb 0.25 -3.96 -0.01 0.00 0.04 0.00 0.00 32.58 28.90 1yjj s HIS 49 CO 0.01 -2.09 0.41 0.14 -2.34 0.00 0.00 174.74 170.88 1yjj s VAL 50 N 4.71 0.00 -0.23 0.89 -7.23 -0.99 -4.55 120.40 113.01 1yjj s VAL 50 Ca 0.61 -1.76 0.01 0.00 -1.81 0.00 0.00 61.98 59.03 1yjj s VAL 50 Cb -0.19 -2.62 0.06 0.00 0.56 0.00 0.00 36.38 34.19 1yjj s VAL 50 CO 0.26 0.00 -0.07 -0.31 -0.31 0.00 0.00 175.10 174.67 1yjj s TYR 51 N -3.09 2.45 -0.04 2.82 2.02 0.46 -2.56 117.35 119.42 1yjj s TYR 51 Ca 0.35 -1.75 -0.23 0.00 -0.37 0.00 0.00 57.07 55.07 1yjj s TYR 51 Cb 0.00 -1.61 -0.04 0.00 -0.40 0.00 0.00 41.96 39.91 1yjj s TYR 51 CO 0.25 -0.77 0.69 0.08 -1.57 0.00 0.00 175.55 174.22 1yjj s VAL 52 N 1.38 4.99 -0.17 0.71 1.01 -1.26 0.23 120.40 127.28 1yjj s VAL 52 Ca -0.05 1.42 -0.38 0.00 0.00 0.00 0.00 61.98 62.97 1yjj s VAL 52 Cb -0.18 -4.03 -0.14 0.00 0.00 0.00 0.00 36.38 32.03 1yjj s VAL 52 CO -0.06 0.29 1.75 -0.46 0.00 0.00 0.00 175.10 176.62 1yjj n ASN 53 N 3.48 2.67 0.00 3.32 6.94 0.07 -4.65 115.26 127.09 1yjj n ASN 53 Ca -0.02 1.05 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 5.44 0.00 0.05 -3.83 0.28 -1.26 -0.82 120.64 120.50 1yjj n GLU 54 Ca 0.24 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.36 1yjj n GLU 54 Cb 0.19 -1.47 0.18 0.00 1.43 0.00 0.00 31.44 31.77 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 -0.69 3.06 0.10 -1.84 0.00 -1.26 -4.00 120.51 115.88 1yjj n ALA 55 Ca 0.00 -0.28 0.01 0.00 0.00 0.00 0.00 53.44 53.17 1yjj n ALA 55 Cb 0.00 -1.15 -0.01 0.00 0.00 0.00 0.00 19.45 18.29 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 -1.98 0.00 -0.05 0.00 3.01 0.00 -4.64 117.46 113.80 1yjj n PHE 56 Ca 0.04 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.37 1yjj n PHE 56 Cb 0.42 0.00 0.00 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 0.15 1.29 -0.42 4.37 1.35 -1.69 -0.88 112.91 117.09 1yjj h THR 57 Ca 0.00 -1.72 0.00 0.00 -0.55 0.00 0.00 66.41 64.14 1yjj h THR 57 Cb 0.07 1.63 0.00 0.00 -1.73 0.00 0.00 68.15 68.12 1yjj h THR 57 CO 0.00 0.55 0.00 -0.90 -0.25 0.00 0.00 175.52 174.92 1yjj n ASP 58 N -4.00 2.63 -0.01 5.36 5.75 -1.26 -4.14 116.55 120.88 1yjj n ASP 58 Ca -0.03 -2.10 -0.02 0.00 -0.01 0.00 0.00 54.79 52.62 1yjj n ASP 58 Cb 0.60 -0.35 -0.01 0.00 -1.03 0.00 0.00 41.12 40.33 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 0.71 0.04 -1.23 0.11 5.02 -1.14 -5.03 118.16 116.65 1yjj n LYS 59 Ca 0.15 0.02 -0.29 0.00 -2.02 0.00 0.00 58.31 56.17 1yjj n LYS 59 Cb 0.45 -0.70 0.16 0.00 -0.02 0.00 0.00 35.03 34.93 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 -2.04 2.23 -0.20 -0.18 0.11 -0.35 -4.85 120.40 115.12 1yjj s VAL 60 Ca -0.03 0.08 -0.28 0.00 -2.93 0.00 0.00 61.98 58.81 1yjj s VAL 60 Cb 0.01 -2.61 -0.05 0.00 -1.53 0.00 0.00 36.38 32.20 1yjj s VAL 60 CO 0.04 -0.10 2.11 -2.16 -3.33 0.00 0.00 175.10 171.66 1yjj s PRO 61 N -5.00 3.31 0.25 1.54 0.04 -1.26 -4.89 135.00 128.99 1yjj s PRO 61 Ca 0.65 2.02 -0.27 0.00 0.04 0.00 0.00 61.00 63.43 1yjj s PRO 61 Cb -0.18 -4.31 -0.16 0.00 0.04 0.00 0.00 34.50 29.89 1yjj s PRO 61 CO 0.57 -1.90 0.61 0.00 0.04 0.00 0.00 177.00 176.32 1yjj n ALA 62 N 10.87 -2.12 -1.86 8.56 0.00 -1.26 -4.86 120.51 129.84 1yjj n ALA 62 Ca 0.27 0.38 -0.41 0.00 0.00 0.00 0.00 53.44 53.68 1yjj n ALA 62 Cb 0.45 -1.71 -0.03 0.00 0.00 0.00 0.00 19.45 18.16 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 -1.10 3.51 0.75 0.00 0.00 -1.26 -5.02 121.76 118.65 1yjj s ALA 63 Ca 0.62 1.17 -0.10 0.00 0.00 0.00 0.00 51.96 53.66 1yjj s ALA 63 Cb -0.83 -3.47 0.07 0.00 0.00 0.00 0.00 23.12 18.89 1yjj s ALA 63 CO 0.58 -0.56 1.10 0.54 0.00 0.00 0.00 175.76 177.42 1yjj s ASN 64 N -0.15 4.71 0.27 0.00 2.20 -1.26 -4.92 114.94 115.78 1yjj s ASN 64 Ca 0.52 0.66 0.17 0.00 -0.94 0.00 0.00 52.86 53.27 1yjj s ASN 64 Cb -0.38 -1.24 0.92 0.00 -2.00 0.00 0.00 41.25 38.55 1yjj s ASN 64 CO 0.45 -1.73 1.50 -1.84 -2.94 0.00 0.00 177.10 172.55 1yjj n GLU 65 N -3.12 0.11 0.11 3.55 0.28 -1.26 -2.19 120.64 118.12 1yjj n GLU 65 Ca 0.08 0.60 -0.23 0.00 -0.16 0.00 0.00 57.16 57.45 1yjj n GLU 65 Cb 0.60 -1.91 -0.14 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 0.61 -0.64 3.44 3.08 -2.01 -3.25 114.38 115.60 1yjj h ARG 66 Ca 0.00 -0.87 -0.07 0.00 0.07 0.00 0.00 59.98 59.11 1yjj h ARG 66 Cb 0.08 0.30 -0.03 0.00 0.08 0.00 0.00 29.97 30.41 1yjj h ARG 66 CO 0.00 1.40 0.12 0.93 -1.07 0.00 0.00 179.97 181.35 1yjj h GLU 67 N 0.24 1.05 -0.95 0.04 3.07 -1.81 -2.48 114.58 113.75 1yjj h GLU 67 Ca -0.21 -0.27 0.18 0.00 -0.50 0.00 0.00 59.36 58.55 1yjj h GLU 67 Cb 2.00 -0.13 -0.08 0.00 -0.84 0.00 0.00 28.75 29.69 1yjj h GLU 67 CO 0.25 0.97 0.61 0.82 -1.40 0.00 0.00 179.01 180.25 1yjj h ILE 68 N 0.97 0.74 -0.04 3.13 5.03 -1.61 0.31 117.51 126.04 1yjj h ILE 68 Ca 0.20 -0.23 -0.12 0.00 -0.12 0.00 0.00 64.86 64.59 1yjj h ILE 68 Cb 0.41 0.02 -0.01 0.00 -3.03 0.00 0.00 36.82 34.21 1yjj h ILE 68 CO 0.01 0.12 -0.54 1.23 -0.68 0.00 0.00 178.15 178.29 1yjj h GLY 69 N 0.66 0.12 1.57 5.37 0.00 -1.48 -2.60 103.07 106.72 1yjj h GLY 69 Ca 0.51 -0.14 -0.28 0.00 0.00 0.00 0.00 47.33 47.43 1yjj h GLY 69 CO -0.27 0.12 -1.28 -0.33 0.00 0.00 0.00 176.54 174.78 1yjj h MET 70 N 0.09 0.28 -0.41 4.80 2.86 -0.72 -3.20 114.93 118.62 1yjj h MET 70 Ca -0.00 -0.47 0.03 0.00 -2.06 0.00 0.00 59.70 57.19 1yjj h MET 70 Cb 0.98 0.18 -0.02 0.00 0.06 0.00 0.00 31.60 32.79 1yjj h MET 70 CO 0.08 1.21 0.28 -0.07 1.06 0.00 0.00 176.91 179.47 1yjj h LEU 71 N 0.08 0.39 -0.02 1.22 3.38 -0.40 0.32 115.31 120.28 1yjj h LEU 71 Ca -0.15 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1yjj h LEU 71 Cb 1.98 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.64 1yjj h LEU 71 CO 0.20 0.27 0.00 1.21 0.09 0.00 0.00 178.44 180.22 1yjj n GLU 72 N -4.48 0.04 -0.47 1.13 4.07 -0.99 -2.94 120.64 117.00 1yjj n GLU 72 Ca 0.04 0.07 0.10 0.00 -0.06 0.00 0.00 57.16 57.31 1yjj n GLU 72 Cb 0.14 -1.55 0.32 0.00 -0.06 0.00 0.00 31.44 30.29 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 -1.50 2.77 -0.20 0.00 -7.23 -1.07 -4.87 120.40 108.30 1yjj s VAL 74 Ca 0.47 0.25 0.22 0.00 -1.81 0.00 0.00 61.98 61.11 1yjj s VAL 74 Cb 0.28 -3.18 -0.12 0.00 0.56 0.00 0.00 36.38 33.92 1yjj s VAL 74 CO 0.26 -0.33 0.86 0.41 -0.31 0.00 0.00 175.10 175.99 1yjj n THR 75 N -3.26 0.39 -3.07 5.32 -1.04 0.36 -4.96 114.28 108.01 1yjj n THR 75 Ca 0.07 -0.51 -0.15 0.00 -2.04 0.00 0.00 64.05 61.42 1yjj n THR 75 Cb 0.59 -0.19 0.05 0.00 -1.82 0.00 0.00 70.33 68.95 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 -2.18 0.92 -2.43 2.41 0.00 -1.26 -5.03 120.51 112.94 1yjj n ALA 76 Ca -0.01 -1.59 -0.42 0.00 0.00 0.00 0.00 53.44 51.42 1yjj n ALA 76 Cb 0.55 0.45 -0.03 0.00 0.00 0.00 0.00 19.45 20.41 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 4.43 0.35 0.00 2.56 -1.26 -5.02 118.70 115.79 1yjj s GLU 77 Ca 0.45 1.75 -0.19 0.00 0.00 0.00 0.00 54.97 56.99 1yjj s GLU 77 Cb -0.04 -3.36 -0.10 0.00 2.00 0.00 0.00 34.13 32.64 1yjj s GLU 77 CO 0.28 -0.26 0.83 -1.17 -0.56 0.00 0.00 175.26 174.38 1yjj s LEU 78 N 1.11 4.08 0.26 2.70 2.96 -1.26 -5.07 118.68 123.47 1yjj s LEU 78 Ca 0.58 1.49 0.09 0.00 -0.22 0.00 0.00 54.13 56.07 1yjj s LEU 78 Cb -0.29 -4.17 -0.04 0.00 0.50 0.00 0.00 46.19 42.19 1yjj s LEU 78 CO 0.29 -0.21 0.05 -0.54 -1.32 0.00 0.00 176.35 174.62 1yjj s LYS 79 N -2.83 2.48 0.38 1.98 -0.14 -1.26 -4.98 119.74 115.36 1yjj s LYS 79 Ca 0.55 -1.31 0.06 0.00 -1.36 0.00 0.00 55.97 53.91 1yjj s LYS 79 Cb -0.11 -2.28 0.76 0.00 -1.68 0.00 0.00 37.83 34.52 1yjj s LYS 79 CO 0.17 0.38 2.00 -1.00 -0.76 0.00 0.00 175.35 176.14 1yjj h PRO 80 N 1.78 0.69 -0.43 -1.68 0.13 -2.02 -1.86 132.00 128.61 1yjj h PRO 80 Ca -0.45 -0.04 -0.21 0.00 -0.87 0.00 0.00 66.00 64.42 1yjj h PRO 80 Cb 1.25 -0.16 -0.13 0.00 0.13 0.00 0.00 31.00 32.09 1yjj h PRO 80 CO 0.60 0.46 0.02 0.27 -0.23 0.00 0.00 178.00 179.12 1yjj n ASN 81 N -4.46 2.72 -4.77 1.44 2.04 -1.26 -5.02 115.26 105.94 1yjj n ASN 81 Ca 0.08 -3.72 -0.37 0.00 -0.44 0.00 0.00 54.58 50.12 1yjj n ASN 81 Cb 0.15 -0.66 -0.01 0.00 -2.53 0.00 0.00 39.78 36.73 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 -2.34 6.23 0.18 0.53 0.15 -0.70 -4.11 113.70 113.64 1yjj s SER 82 Ca 0.46 2.33 -0.07 0.00 0.70 0.00 0.00 55.95 59.37 1yjj s SER 82 Cb 0.41 -2.61 -0.02 0.00 -1.71 0.00 0.00 66.02 62.10 1yjj s SER 82 CO 0.02 -0.87 0.26 -0.13 1.20 0.00 0.00 173.24 173.71 1yjj s ARG 83 N -2.61 1.20 0.39 5.44 1.81 -1.06 -4.92 118.95 119.19 1yjj s ARG 83 Ca 0.62 -1.30 0.01 0.00 -1.72 0.00 0.00 55.73 53.35 1yjj s ARG 83 Cb -0.29 0.36 -0.02 0.00 -0.45 0.00 0.00 34.95 34.55 1yjj s ARG 83 CO 0.36 -0.43 0.59 -0.51 -0.68 0.00 0.00 175.30 174.62 1yjj s LEU 84 N -3.02 3.85 -0.03 2.53 1.43 -1.26 -2.34 118.68 119.84 1yjj s LEU 84 Ca 0.23 0.28 0.20 0.00 -1.03 0.00 0.00 54.13 53.81 1yjj s LEU 84 Cb 0.04 -3.16 -0.24 0.00 0.03 0.00 0.00 46.19 42.85 1yjj s LEU 84 CO 0.04 -0.49 0.49 0.00 0.23 0.00 0.00 176.35 176.62 1yjj n GLN 87 N -1.66 3.03 -3.85 0.00 -0.06 -1.26 -4.80 117.38 108.78 1yjj n GLN 87 Ca 0.05 -2.46 -0.36 0.00 -2.00 0.00 0.00 57.00 52.23 1yjj n GLN 87 Cb 0.36 -1.57 -0.12 0.00 -4.06 0.00 0.00 30.24 24.85 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1yjj s ILE 88 N -1.76 4.44 -0.31 1.69 -1.09 -1.25 -4.93 121.20 117.99 1yjj s ILE 88 Ca 0.34 -0.13 -0.12 0.00 -2.23 0.00 0.00 60.65 58.51 1yjj s ILE 88 Cb 0.23 -3.06 -0.03 0.00 -1.58 0.00 0.00 42.46 38.02 1yjj s ILE 88 CO 0.15 0.37 0.21 -0.63 -1.23 0.00 0.00 174.94 173.81 1yjj s ILE 89 N 1.26 5.24 0.61 2.92 1.09 -1.26 -2.46 121.20 128.60 1yjj s ILE 89 Ca 0.05 -0.04 -0.16 0.00 -1.10 0.00 0.00 60.65 59.40 1yjj s ILE 89 Cb -0.15 -3.59 -0.03 0.00 -1.06 0.00 0.00 42.46 37.63 1yjj s ILE 89 CO 0.03 0.13 1.09 -0.32 -0.10 0.00 0.00 174.94 175.77 1yjj s MET 90 N 1.73 3.14 0.00 2.79 1.75 -1.10 -4.74 119.30 122.87 1yjj s MET 90 Ca 0.06 1.34 -0.06 0.00 -1.25 0.00 0.00 55.69 55.78 1yjj s MET 90 Cb -0.17 -2.00 0.00 0.00 2.84 0.00 0.00 34.83 35.50 1yjj s MET 90 CO 0.10 -0.97 0.12 0.95 -0.65 0.00 0.00 175.02 174.57 1yjj s THR 91 N -2.29 0.08 0.21 10.11 -4.23 -1.26 -2.85 115.64 115.40 1yjj s THR 91 Ca 0.66 -0.66 -0.09 0.00 -1.18 0.00 0.00 61.69 60.42 1yjj s THR 91 Cb -0.19 -0.40 0.15 0.00 1.34 0.00 0.00 72.50 73.40 1yjj s THR 91 CO 0.36 -0.36 1.83 1.55 -0.54 0.00 0.00 174.62 177.46 1yjj h PRO 92 N 4.44 0.76 -0.57 3.99 0.13 -1.96 -1.30 132.00 137.49 1yjj h PRO 92 Ca -0.30 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 1yjj h PRO 92 Cb 1.20 -0.17 -0.03 0.00 0.13 0.00 0.00 31.00 32.13 1yjj h PRO 92 CO 0.41 0.50 0.37 1.05 -0.23 0.00 0.00 178.00 180.10 1yjj h GLU 93 N 0.79 0.75 -0.69 0.86 4.11 -2.03 -0.55 114.58 117.82 1yjj h GLU 93 Ca 0.29 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.68 1yjj h GLU 93 Cb 0.11 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1yjj h GLU 93 CO -0.14 0.51 0.00 1.28 0.07 0.00 0.00 179.01 180.72 1yjj n LEU 94 N -4.44 3.24 -4.66 3.06 4.77 -0.54 -4.95 117.00 113.47 1yjj n LEU 94 Ca 0.05 -1.64 -0.43 0.00 -0.03 0.00 0.00 56.01 53.97 1yjj n LEU 94 Cb 0.05 -0.52 -0.00 0.00 -2.33 0.00 0.00 43.42 40.61 1yjj n LEU 94 CO 0.36 0.47 0.79 -0.90 -1.33 0.00 0.00 177.39 176.78 1yjj n ASP 95 N 0.42 2.24 0.00 -1.43 5.75 -0.22 -2.97 116.55 120.34 1yjj n ASP 95 Ca 0.15 1.17 0.00 0.00 -0.01 0.00 0.00 54.79 56.10 1yjj n ASP 95 Cb 0.67 -1.43 0.00 0.00 -1.03 0.00 0.00 41.12 39.33 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 0.92 0.67 3.65 6.12 0.00 0.15 -4.75 105.19 111.95 1yjj n GLY 96 Ca 0.06 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.63 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 -1.28 0.86 -3.76 -0.61 3.06 -1.08 -4.73 119.36 111.81 1yjj n ILE 97 Ca 0.00 -0.21 -0.36 0.00 -2.50 0.00 0.00 62.75 59.67 1yjj n ILE 97 Cb 0.00 -1.33 -0.13 0.00 0.54 0.00 0.00 39.64 38.73 1yjj n ILE 97 CO 0.00 0.00 0.00 -0.69 -2.50 0.00 0.00 176.55 173.36 1yjj s VAL 98 N -0.01 4.27 -0.17 9.51 1.01 -1.26 -1.04 120.40 132.71 1yjj s VAL 98 Ca 0.70 -0.18 -0.04 0.00 0.00 0.00 0.00 61.98 62.46 1yjj s VAL 98 Cb -0.70 -3.00 -0.03 0.00 0.00 0.00 0.00 36.38 32.66 1yjj s VAL 98 CO 0.49 0.34 -0.03 -0.69 0.00 0.00 0.00 175.10 175.21 1yjj s VAL 99 N 1.60 3.86 -0.24 2.92 1.01 0.44 -0.75 120.40 129.23 1yjj s VAL 99 Ca 0.06 -0.36 -0.08 0.00 0.00 0.00 0.00 61.98 61.60 1yjj s VAL 99 Cb -0.15 -2.70 -0.04 0.00 0.00 0.00 0.00 36.38 33.49 1yjj s VAL 99 CO 0.03 0.48 0.09 -1.81 0.00 0.00 0.00 175.10 173.89 1yjj s ASP 100 N 0.55 5.39 -0.15 3.32 1.11 0.64 0.12 116.67 127.65 1yjj s ASP 100 Ca -0.03 -0.12 -0.04 0.00 0.18 0.00 0.00 52.55 52.54 1yjj s ASP 100 Cb -0.14 -1.97 -0.03 0.00 1.07 0.00 0.00 42.92 41.85 1yjj s ASP 100 CO 0.03 -0.00 -0.01 -0.69 1.18 0.00 0.00 175.17 175.67 1yjj s VAL 101 N 1.44 4.14 0.27 -1.27 1.01 0.02 0.18 120.40 126.19 1yjj s VAL 101 Ca 0.06 -0.27 -0.04 0.00 0.00 0.00 0.00 61.98 61.72 1yjj s VAL 101 Cb -0.15 -2.82 0.06 0.00 0.00 0.00 0.00 36.38 33.48 1yjj s VAL 101 CO 0.05 0.50 0.36 -0.81 0.00 0.00 0.00 175.10 175.20 1yjj n PRO 102 N 3.31 -0.24 0.09 2.72 -0.04 -1.26 -2.94 135.00 136.63 1yjj n PRO 102 Ca -0.17 -0.61 0.12 0.00 -0.04 0.00 0.00 63.50 62.79 1yjj n PRO 102 Cb 0.53 -0.35 0.15 0.00 -0.04 0.00 0.00 33.50 33.78 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 -0.44 0.00 -3.40 3.54 5.19 -1.97 -3.41 116.42 115.92 1yjj h ASP 103 Ca -0.12 -0.13 -0.60 0.00 -0.62 0.00 0.00 57.03 55.56 1yjj h ASP 103 Cb 0.34 0.00 -0.37 0.00 0.18 0.00 0.00 39.33 39.48 1yjj h ASP 103 CO 0.09 0.07 -0.81 -0.13 -3.12 0.00 0.00 179.24 175.34 1yjj s ARG 104 N -3.21 1.89 0.00 3.56 0.52 -1.26 -4.96 118.95 115.49 1yjj s ARG 104 Ca 0.05 -0.77 0.10 0.00 -0.52 0.00 0.00 55.73 54.59 1yjj s ARG 104 Cb 0.12 -2.32 -0.06 0.00 0.52 0.00 0.00 34.95 33.20 1yjj s ARG 104 CO 0.72 -0.43 0.51 0.00 0.02 0.00 0.00 175.30 176.12 1yjj n GLN 105 N 4.73 3.08 0.00 3.54 10.64 -1.26 -4.31 117.38 133.80 1yjj n GLN 105 Ca -0.14 -0.26 0.02 0.00 -1.83 0.00 0.00 57.00 54.79 1yjj n GLN 105 Cb 0.47 -1.01 0.11 0.00 -0.86 0.00 0.00 30.24 28.94 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10