#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 4.28 -0.12 1.43 -0.14 -1.26 -2.98 119.74 120.95 1yjj s LYS 2 Ca 0.00 0.83 0.02 0.00 -1.36 0.00 0.00 55.97 55.47 1yjj s LYS 2 Cb 0.00 -3.56 0.01 0.00 -1.68 0.00 0.00 37.83 32.60 1yjj s LYS 2 CO 0.00 -0.25 -0.19 0.08 -0.76 0.00 0.00 175.35 174.23 1yjj s VAL 3 N 1.91 1.75 -0.12 3.17 1.01 -0.38 0.64 120.40 128.38 1yjj s VAL 3 Ca 0.34 -0.80 -0.00 0.00 0.00 0.00 0.00 61.98 61.52 1yjj s VAL 3 Cb -0.16 -1.56 -0.02 0.00 0.00 0.00 0.00 36.38 34.64 1yjj s VAL 3 CO 0.12 0.49 -0.12 -0.69 0.00 0.00 0.00 175.10 174.90 1yjj s VAL 4 N 0.81 3.18 -0.24 2.92 1.01 -0.18 -0.45 120.40 127.46 1yjj s VAL 4 Ca -0.09 -0.63 -0.05 0.00 0.00 0.00 0.00 61.98 61.21 1yjj s VAL 4 Cb -0.16 -2.33 -0.01 0.00 0.00 0.00 0.00 36.38 33.88 1yjj s VAL 4 CO 0.00 0.53 0.01 -0.31 0.00 0.00 0.00 175.10 175.33 1yjj s TYR 5 N 0.16 3.02 -0.35 5.22 2.02 0.23 -0.03 117.35 127.63 1yjj s TYR 5 Ca -0.06 -0.76 -0.13 0.00 -0.37 0.00 0.00 57.07 55.74 1yjj s TYR 5 Cb -0.15 -2.16 -0.01 0.00 -0.40 0.00 0.00 41.96 39.23 1yjj s TYR 5 CO 0.05 -0.48 0.25 0.08 -1.57 0.00 0.00 175.55 173.87 1yjj s VAL 6 N 1.53 5.28 1.04 0.71 1.01 0.26 -1.16 120.40 129.07 1yjj s VAL 6 Ca 0.06 -0.24 -0.18 0.00 0.00 0.00 0.00 61.98 61.62 1yjj s VAL 6 Cb -0.15 -3.74 0.25 0.00 0.00 0.00 0.00 36.38 32.74 1yjj s VAL 6 CO -0.00 -0.04 1.24 -1.54 0.00 0.00 0.00 175.10 174.76 1yjj n SER 7 N 5.12 -0.60 0.02 3.32 3.41 -0.34 -0.59 113.62 123.96 1yjj n SER 7 Ca -0.12 -1.37 -0.18 0.00 -0.26 0.00 0.00 58.87 56.93 1yjj n SER 7 Cb 0.49 -1.00 -0.14 0.00 -0.26 0.00 0.00 64.21 63.31 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 0.43 0.00 7.33 2.07 -1.77 -3.08 115.15 118.06 1yjj h HIS 8 Ca -0.42 -0.30 0.00 0.00 -2.85 0.00 0.00 60.37 56.80 1yjj h HIS 8 Cb 1.19 -0.02 0.00 0.00 2.57 0.00 0.00 27.41 31.15 1yjj h HIS 8 CO 0.00 1.20 0.00 -0.40 -3.07 0.00 0.00 177.93 175.66 1yjj n ASP 9 N -4.25 0.00 0.00 3.10 5.75 -1.26 -4.77 116.55 115.12 1yjj n ASP 9 Ca -0.12 0.34 0.00 0.00 -0.01 0.00 0.00 54.79 54.99 1yjj n ASP 9 Cb 0.72 -0.37 0.00 0.00 -1.03 0.00 0.00 41.12 40.44 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 -1.04 1.12 3.71 6.12 0.00 -1.16 -5.05 105.19 108.89 1yjj n GLY 10 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.31 3.63 -0.12 2.61 -1.32 -1.26 -4.64 115.64 112.22 1yjj s THR 11 Ca 0.00 1.16 -0.05 0.00 -1.21 0.00 0.00 61.69 61.59 1yjj s THR 11 Cb 0.00 -3.75 -0.04 0.00 -1.51 0.00 0.00 72.50 67.21 1yjj s THR 11 CO 0.00 0.09 0.07 -0.13 -2.21 0.00 0.00 174.62 172.44 1yjj s ARG 12 N 1.11 3.38 -0.12 7.08 0.52 -1.26 -1.20 118.95 128.46 1yjj s ARG 12 Ca 0.62 -0.28 -0.00 0.00 -0.52 0.00 0.00 55.73 55.55 1yjj s ARG 12 Cb -0.34 -3.04 0.02 0.00 0.52 0.00 0.00 34.95 32.11 1yjj s ARG 12 CO 0.30 0.65 -0.10 0.50 0.02 0.00 0.00 175.30 176.66 1yjj s ARG 13 N -0.68 1.78 -0.14 3.54 6.06 -0.31 -4.96 118.95 124.24 1yjj s ARG 13 Ca 0.12 -0.36 -0.04 0.00 -2.50 0.00 0.00 55.73 52.95 1yjj s ARG 13 Cb -0.12 -1.74 -0.03 0.00 0.06 0.00 0.00 34.95 33.12 1yjj s ARG 13 CO 0.02 -0.24 -0.02 -1.21 -2.50 0.00 0.00 175.30 171.36 1yjj s GLU 14 N 1.58 3.54 0.37 5.12 2.02 -1.26 -0.60 118.70 129.46 1yjj s GLU 14 Ca 0.04 -0.48 0.06 0.00 0.02 0.00 0.00 54.97 54.61 1yjj s GLU 14 Cb -0.13 -2.91 -0.07 0.00 0.10 0.00 0.00 34.13 31.12 1yjj s GLU 14 CO -0.08 0.36 0.03 -0.51 0.02 0.00 0.00 175.26 175.07 1yjj s LEU 15 N 0.07 2.56 -0.32 1.80 1.43 0.41 -4.95 118.68 119.67 1yjj s LEU 15 Ca 0.01 -1.36 -0.08 0.00 -1.03 0.00 0.00 54.13 51.67 1yjj s LEU 15 Cb -0.13 -0.67 0.01 0.00 0.03 0.00 0.00 46.19 45.43 1yjj s LEU 15 CO 0.02 -0.51 0.12 -0.62 0.23 0.00 0.00 176.35 175.60 1yjj s ASP 16 N -3.60 5.36 -0.22 2.29 -1.08 -1.26 -1.25 116.67 116.91 1yjj s ASP 16 Ca 0.35 -0.80 -0.05 0.00 -0.52 0.00 0.00 52.55 51.54 1yjj s ASP 16 Cb 0.09 -1.93 -0.02 0.00 -1.46 0.00 0.00 42.92 39.60 1yjj s ASP 16 CO 0.17 -0.25 0.00 -0.69 0.52 0.00 0.00 175.17 174.92 1yjj s VAL 17 N 1.52 3.82 0.84 1.11 1.01 -1.16 -4.86 120.40 122.67 1yjj s VAL 17 Ca 0.02 -0.35 -0.11 0.00 0.00 0.00 0.00 61.98 61.55 1yjj s VAL 17 Cb -0.18 -2.75 0.10 0.00 0.00 0.00 0.00 36.38 33.55 1yjj s VAL 17 CO 0.04 0.40 1.10 0.00 0.00 0.00 0.00 175.10 176.65 1yjj s ALA 18 N 1.36 1.84 0.39 5.51 0.00 -1.26 -2.22 121.76 127.37 1yjj s ALA 18 Ca 0.04 0.29 -0.28 0.00 0.00 0.00 0.00 51.96 52.02 1yjj s ALA 18 Cb -0.15 -3.31 -0.11 0.00 0.00 0.00 0.00 23.12 19.56 1yjj s ALA 18 CO 0.00 -2.20 1.45 -0.40 0.00 0.00 0.00 175.76 174.61 1yjj n ASP 19 N -3.82 3.55 0.00 0.00 5.75 -1.26 -1.68 116.55 119.09 1yjj n ASP 19 Ca 0.09 1.21 0.00 0.00 -0.01 0.00 0.00 54.79 56.08 1yjj n ASP 19 Cb 0.53 -1.60 0.00 0.00 -1.03 0.00 0.00 41.12 39.02 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 0.52 1.19 3.89 6.12 0.00 -1.10 -4.99 105.19 110.82 1yjj n GLY 20 Ca 0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.68 5.08 0.05 1.61 1.01 -0.68 -4.88 120.40 118.91 1yjj s VAL 21 Ca 0.00 0.18 -0.23 0.00 0.00 0.00 0.00 61.98 61.93 1yjj s VAL 21 Cb 0.00 -3.62 -0.06 0.00 0.00 0.00 0.00 36.38 32.70 1yjj s VAL 21 CO 0.00 -0.01 0.69 -0.94 0.00 0.00 0.00 175.10 174.84 1yjj s SER 22 N -2.43 7.14 0.52 3.32 1.04 -1.26 -2.21 113.70 119.82 1yjj s SER 22 Ca 0.43 1.35 0.35 0.00 0.48 0.00 0.00 55.95 58.56 1yjj s SER 22 Cb -0.12 -2.42 1.50 0.00 0.10 0.00 0.00 66.02 65.07 1yjj s SER 22 CO 0.24 0.10 1.78 -0.07 0.98 0.00 0.00 173.24 176.27 1yjj h LEU 23 N 5.35 0.07 -0.48 2.42 3.38 -1.46 1.05 115.31 125.64 1yjj h LEU 23 Ca -0.45 0.02 -0.17 0.00 0.09 0.00 0.00 57.88 57.36 1yjj h LEU 23 Cb 1.20 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.96 1yjj h LEU 23 CO 0.69 0.01 -0.61 -0.03 0.09 0.00 0.00 178.44 178.58 1yjj h MET 24 N 0.06 0.50 0.46 1.13 4.05 -0.62 -1.80 114.93 118.71 1yjj h MET 24 Ca 0.59 -0.35 -0.02 0.00 -0.28 0.00 0.00 59.70 59.65 1yjj h MET 24 Cb 2.24 0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 33.09 1yjj h MET 24 CO -0.06 0.96 -0.30 1.96 0.23 0.00 0.00 176.91 179.70 1yjj h GLN 25 N 0.37 -0.70 0.00 0.39 7.50 0.90 -1.52 115.11 122.05 1yjj h GLN 25 Ca -0.01 0.05 -0.03 0.00 0.50 0.00 0.00 58.65 59.16 1yjj h GLN 25 Cb 1.16 0.16 -0.00 0.00 0.05 0.00 0.00 27.48 28.85 1yjj h GLN 25 CO 0.11 -0.47 -0.16 0.00 -1.50 0.00 0.00 178.83 176.82 1yjj h ALA 26 N -0.25 1.32 0.37 3.87 0.00 -1.52 -3.05 119.26 120.00 1yjj h ALA 26 Ca -0.05 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 1yjj h ALA 26 Cb 0.60 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1yjj h ALA 26 CO 0.04 0.19 -0.18 0.00 0.00 0.00 0.00 179.25 179.31 1yjj h ALA 27 N 1.84 -0.86 0.00 0.00 0.00 -0.52 -1.96 119.26 117.76 1yjj h ALA 27 Ca -0.00 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1yjj h ALA 27 Cb 0.39 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1yjj h ALA 27 CO 0.02 -0.82 0.40 0.28 0.00 0.00 0.00 179.25 179.13 1yjj h VAL 28 N -0.64 0.00 0.00 0.00 2.07 -1.32 0.97 116.25 117.33 1yjj h VAL 28 Ca -0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1yjj h VAL 28 Cb 0.38 0.57 0.00 0.00 -1.52 0.00 0.00 31.29 30.72 1yjj h VAL 28 CO 0.08 0.00 -0.75 -1.28 0.02 0.00 0.00 177.57 175.65 1yjj h SER 29 N 0.00 0.00 -0.37 0.57 0.87 -1.40 -3.26 113.55 109.96 1yjj h SER 29 Ca 0.00 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.50 1yjj h SER 29 Cb 0.79 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1yjj h SER 29 CO 0.00 0.03 0.00 0.59 -0.53 0.00 0.00 176.83 176.92 1yjj n ASN 30 N -2.57 3.26 -2.34 6.23 3.02 0.32 -4.98 115.26 118.21 1yjj n ASN 30 Ca 0.02 -2.20 -0.12 0.00 -0.03 0.00 0.00 54.58 52.25 1yjj n ASN 30 Cb 0.51 -0.32 0.05 0.00 -0.61 0.00 0.00 39.78 39.41 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 0.45 0.03 0.77 7.41 0.00 -0.21 -4.99 105.19 108.66 1yjj n GLY 31 Ca 0.15 -0.14 -0.01 0.00 0.00 0.00 0.00 46.02 46.02 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 -3.35 0.58 0.86 -0.61 5.41 -0.97 -4.77 119.36 116.52 1yjj n ILE 32 Ca -0.08 0.22 0.07 0.00 1.00 0.00 0.00 62.75 63.95 1yjj n ILE 32 Cb 0.57 -1.42 0.19 0.00 -0.71 0.00 0.00 39.64 38.26 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 -3.06 0.46 0.00 1.39 4.01 -1.26 -4.73 117.16 113.98 1yjj n TYR 33 Ca -0.02 -0.23 0.00 0.00 -0.16 0.00 0.00 57.90 57.49 1yjj n TYR 33 Cb 0.06 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.09 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 0.56 0.00 -4.18 7.72 5.75 -1.26 -4.75 116.55 120.38 1yjj n ASP 34 Ca 0.13 0.00 -0.38 0.00 -0.01 0.00 0.00 54.79 54.53 1yjj n ASP 34 Cb 0.32 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.37 1yjj n ASP 34 CO 0.00 0.00 0.00 -0.38 -0.11 0.00 0.00 177.20 176.71 1yjj n ILE 35 N 0.00 -1.97 -2.23 2.12 2.08 -1.26 -3.75 119.36 114.34 1yjj n ILE 35 Ca 0.00 -0.56 -0.01 0.00 0.56 0.00 0.00 62.75 62.74 1yjj n ILE 35 Cb 0.00 -1.73 -0.01 0.00 -0.75 0.00 0.00 39.64 37.15 1yjj n ILE 35 CO 0.00 0.00 0.00 0.52 0.56 0.00 0.00 176.55 177.63 1yjj n VAL 36 N -4.78-11.72 -2.97 1.39 0.31 -1.26 -4.92 118.33 94.38 1yjj n VAL 36 Ca -0.23 2.63 -0.40 0.00 -0.01 0.00 0.00 64.34 66.33 1yjj n VAL 36 Cb 0.64 -5.79 -0.05 0.00 -0.91 0.00 0.00 33.84 27.73 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 -0.53 2.74 0.00 2.92 0.00 -1.25 -5.01 107.32 106.20 1yjj s GLY 37 Ca -0.07 0.26 0.00 0.00 0.00 0.00 0.00 44.72 44.91 1yjj s GLY 37 CO 0.19 1.21 0.48 1.22 0.00 0.00 0.00 173.10 176.20 1yjj n ASP 38 N 3.35 0.00 -1.11 1.64 9.92 -1.26 -4.18 116.55 124.91 1yjj n ASP 38 Ca -0.01 0.66 0.12 0.00 -0.53 0.00 0.00 54.79 55.02 1yjj n ASP 38 Cb 0.51 -0.38 0.24 0.00 -0.64 0.00 0.00 41.12 40.85 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 1.48 1.09 0.00 0.00 0.00 -1.26 -2.65 105.19 103.85 1yjj n GLY 40 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 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 1.95 1.89 -0.02 0.00 -1.26 -4.99 105.19 100.75 1yjj n GLY 41 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 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 5.00 -3.38 1.61 7.64 -1.08 -4.82 113.62 118.58 1yjj n SER 42 Ca 0.00 -3.02 -0.19 0.00 1.01 0.00 0.00 58.87 56.66 1yjj n SER 42 Cb 0.00 -0.71 0.05 0.00 -1.01 0.00 0.00 64.21 62.54 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 0.19 -2.52 -1.93 -0.43 0.00 -1.26 -4.92 120.51 109.63 1yjj n ALA 43 Ca 0.33 -0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.77 1yjj n ALA 43 Cb 1.25 -4.82 0.00 0.00 0.00 0.00 0.00 19.45 15.88 1yjj n ALA 43 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1yjj n SER 44 N -2.91 0.00 -0.88 0.00 7.64 -1.26 -5.10 113.62 111.11 1yjj n SER 44 Ca -0.08 -1.58 0.00 0.00 1.01 0.00 0.00 58.87 58.23 1yjj n SER 44 Cb 0.60 -0.12 0.00 0.00 -1.01 0.00 0.00 64.21 63.69 1yjj n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1yjj n ALA 46 N -3.00 1.64 -0.06 0.00 0.00 -1.26 -4.74 120.51 113.09 1yjj n ALA 46 Ca 0.00 -0.62 0.22 0.00 0.00 0.00 0.00 53.44 53.04 1yjj n ALA 46 Cb 0.00 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.14 1yjj n ALA 46 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1yjj h THR 47 N 0.78 0.68 -0.37 0.00 2.02 -1.83 0.65 112.91 114.84 1yjj h THR 47 Ca 0.00 -0.01 -0.23 0.00 0.77 0.00 0.00 66.41 66.94 1yjj h THR 47 Cb 0.48 0.66 -0.11 0.00 -1.74 0.00 0.00 68.15 67.43 1yjj h THR 47 CO 0.00 0.00 0.30 0.00 0.37 0.00 0.00 175.52 176.20 1yjj s HIS 49 N -1.36 2.23 0.30 0.00 5.04 0.22 -2.41 115.29 119.30 1yjj s HIS 49 Ca 0.23 0.66 0.02 0.00 -1.54 0.00 0.00 55.06 54.43 1yjj s HIS 49 Cb 0.19 -4.23 -0.02 0.00 0.04 0.00 0.00 32.58 28.55 1yjj s HIS 49 CO 0.01 -2.30 0.30 0.14 -2.34 0.00 0.00 174.74 170.55 1yjj s VAL 50 N 5.79 0.00 -0.23 0.89 -7.23 -0.85 -4.59 120.40 114.18 1yjj s VAL 50 Ca 0.67 -1.87 0.01 0.00 -1.81 0.00 0.00 61.98 58.98 1yjj s VAL 50 Cb -0.17 -2.52 0.05 0.00 0.56 0.00 0.00 36.38 34.31 1yjj s VAL 50 CO 0.32 0.00 -0.09 -0.31 -0.31 0.00 0.00 175.10 174.71 1yjj s TYR 51 N -3.57 2.67 -0.04 2.82 2.02 0.27 -2.24 117.35 119.29 1yjj s TYR 51 Ca 0.37 -1.85 -0.21 0.00 -0.37 0.00 0.00 57.07 55.00 1yjj s TYR 51 Cb 0.03 -1.72 -0.05 0.00 -0.40 0.00 0.00 41.96 39.82 1yjj s TYR 51 CO 0.21 -0.80 0.61 0.08 -1.57 0.00 0.00 175.55 174.08 1yjj s VAL 52 N 1.31 4.99 -0.12 0.71 1.01 -1.26 0.24 120.40 127.27 1yjj s VAL 52 Ca -0.05 1.26 -0.36 0.00 0.00 0.00 0.00 61.98 62.84 1yjj s VAL 52 Cb -0.18 -3.95 -0.13 0.00 0.00 0.00 0.00 36.38 32.12 1yjj s VAL 52 CO -0.07 0.36 1.79 -0.46 0.00 0.00 0.00 175.10 176.72 1yjj n ASN 53 N 3.17 3.00 0.00 3.32 6.94 0.19 -4.68 115.26 127.21 1yjj n ASN 53 Ca -0.05 1.02 0.00 0.00 -0.02 0.00 0.00 54.58 55.53 1yjj n ASN 53 Cb 0.51 -1.29 0.00 0.00 -2.36 0.00 0.00 39.78 36.64 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 5.80 0.00 0.11 -3.83 0.28 -1.26 -0.80 120.64 120.94 1yjj n GLU 54 Ca 0.23 0.03 0.12 0.00 -0.16 0.00 0.00 57.16 57.38 1yjj n GLU 54 Cb 0.24 -1.54 0.20 0.00 1.43 0.00 0.00 31.44 31.76 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 0.77 0.74 -0.00 -1.84 0.00 -1.96 -3.33 119.26 113.64 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 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1yjj h ALA 55 CO 0.00 0.00 -0.13 1.19 0.00 0.00 0.00 179.25 180.31 1yjj n PHE 56 N -2.41 0.00 -0.07 0.00 3.01 0.02 -4.56 117.46 113.44 1yjj n PHE 56 Ca 0.03 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.36 1yjj n PHE 56 Cb 0.47 0.00 -0.06 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 0.23 1.32 -0.00 4.37 1.35 -1.66 0.94 112.91 119.46 1yjj h THR 57 Ca 0.00 -1.37 0.00 0.00 -0.55 0.00 0.00 66.41 64.49 1yjj h THR 57 Cb 0.11 1.72 0.00 0.00 -1.73 0.00 0.00 68.15 68.25 1yjj h THR 57 CO 0.00 0.42 -0.01 -0.90 -0.25 0.00 0.00 175.52 174.78 1yjj n ASP 58 N -4.41 0.30 -0.13 5.36 5.75 -1.26 -3.59 116.55 118.57 1yjj n ASP 58 Ca -0.05 -0.97 -0.27 0.00 -0.01 0.00 0.00 54.79 53.49 1yjj n ASP 58 Cb 0.41 -0.03 -0.11 0.00 -1.03 0.00 0.00 41.12 40.36 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 -0.82 0.60 -2.63 0.11 4.76 -1.06 -4.95 118.16 114.18 1yjj n LYS 59 Ca 0.21 0.25 -0.33 0.00 -2.87 0.00 0.00 58.31 55.58 1yjj n LYS 59 Cb 0.18 -1.51 -0.05 0.00 -1.84 0.00 0.00 35.03 31.81 1yjj n LYS 59 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1yjj s VAL 60 N -2.51 4.47 -0.47 -0.18 1.01 0.30 -4.89 120.40 118.14 1yjj s VAL 60 Ca -0.37 1.33 -0.42 0.00 0.00 0.00 0.00 61.98 62.51 1yjj s VAL 60 Cb 0.13 -3.66 -0.17 0.00 0.00 0.00 0.00 36.38 32.68 1yjj s VAL 60 CO 0.52 -0.50 2.12 -2.65 0.00 0.00 0.00 175.10 174.60 1yjj n PRO 61 N -1.09 0.24 -1.31 2.72 -0.01 -1.26 -4.81 135.00 129.48 1yjj n PRO 61 Ca 0.07 0.07 -0.45 0.00 -0.01 0.00 0.00 63.50 63.17 1yjj n PRO 61 Cb 0.54 -1.70 -0.03 0.00 -0.01 0.00 0.00 33.50 32.29 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 7.78 -2.80 -1.73 3.55 0.00 -1.26 -4.78 120.51 121.27 1yjj n ALA 62 Ca 0.51 0.42 -0.42 0.00 0.00 0.00 0.00 53.44 53.95 1yjj n ALA 62 Cb 0.02 -1.51 -0.03 0.00 0.00 0.00 0.00 19.45 17.93 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 0.12 2.63 -1.93 0.00 0.00 -1.26 -4.98 120.51 115.09 1yjj n ALA 63 Ca 0.17 0.39 -0.27 0.00 0.00 0.00 0.00 53.44 53.73 1yjj n ALA 63 Cb 0.22 -2.49 0.10 0.00 0.00 0.00 0.00 19.45 17.28 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 0.89 4.37 0.64 0.00 2.20 -1.26 -4.91 114.94 116.87 1yjj s ASN 64 Ca 0.71 0.43 0.34 0.00 -0.94 0.00 0.00 52.86 53.40 1yjj s ASN 64 Cb -0.51 -0.90 1.89 0.00 -2.00 0.00 0.00 41.25 39.73 1yjj s ASN 64 CO 0.39 -1.92 2.12 1.05 -2.94 0.00 0.00 177.10 175.80 1yjj h GLU 65 N -0.91 0.00 -0.22 3.55 4.11 -2.01 -0.86 114.58 118.25 1yjj h GLU 65 Ca -0.44 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 58.88 1yjj h GLU 65 Cb 1.30 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.54 1yjj h GLU 65 CO 0.56 0.00 -0.32 0.00 0.07 0.00 0.00 179.01 179.31 1yjj h ARG 66 N 0.00 0.46 -0.15 1.06 3.08 -2.01 -3.05 114.38 113.78 1yjj h ARG 66 Ca 0.03 -0.20 -0.16 0.00 0.07 0.00 0.00 59.98 59.72 1yjj h ARG 66 Cb 0.42 -0.02 0.01 0.00 0.08 0.00 0.00 29.97 30.46 1yjj h ARG 66 CO -0.00 0.73 -0.55 0.93 -1.07 0.00 0.00 179.97 180.01 1yjj h GLU 67 N 0.40 0.63 -0.93 0.04 5.08 -1.51 -2.44 114.58 115.84 1yjj h GLU 67 Ca 0.05 -0.48 0.20 0.00 -1.00 0.00 0.00 59.36 58.12 1yjj h GLU 67 Cb 0.76 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 30.02 1yjj h GLU 67 CO 0.06 1.10 0.60 0.82 -1.00 0.00 0.00 179.01 180.60 1yjj h ILE 68 N 0.29 0.70 0.10 3.13 5.03 -1.47 2.21 117.51 127.50 1yjj h ILE 68 Ca -0.03 -0.18 -0.27 0.00 -0.12 0.00 0.00 64.86 64.26 1yjj h ILE 68 Cb 1.18 0.13 -0.01 0.00 -3.03 0.00 0.00 36.82 35.10 1yjj h ILE 68 CO 0.12 0.10 -1.28 1.23 -0.68 0.00 0.00 178.15 177.63 1yjj h GLY 69 N 0.52 0.23 1.71 5.37 0.00 -1.48 -3.09 103.07 106.33 1yjj h GLY 69 Ca 0.50 -0.60 -0.26 0.00 0.00 0.00 0.00 47.33 46.97 1yjj h GLY 69 CO -0.23 0.52 -1.19 -0.33 0.00 0.00 0.00 176.54 175.32 1yjj h MET 70 N 0.06 0.22 0.00 4.80 2.86 -0.53 -3.09 114.93 119.25 1yjj h MET 70 Ca -0.14 -0.37 -0.01 0.00 -2.06 0.00 0.00 59.70 57.12 1yjj h MET 70 Cb 1.95 0.14 -0.00 0.00 0.06 0.00 0.00 31.60 33.74 1yjj h MET 70 CO 0.18 1.18 -0.03 -0.07 1.06 0.00 0.00 176.91 179.22 1yjj h LEU 71 N 0.06 0.00 -0.02 1.22 3.38 0.35 0.50 115.31 120.80 1yjj h LEU 71 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.86 1yjj h LEU 71 Cb 1.93 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.68 1yjj h LEU 71 CO 0.19 0.03 -0.02 1.21 0.09 0.00 0.00 178.44 179.94 1yjj n GLU 72 N -4.25 0.37 -0.21 1.13 2.13 -1.17 -3.27 120.64 115.37 1yjj n GLU 72 Ca -0.03 -0.02 0.07 0.00 0.66 0.00 0.00 57.16 57.85 1yjj n GLU 72 Cb 0.12 -1.50 0.19 0.00 0.27 0.00 0.00 31.44 30.52 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 -1.02 2.98 -0.12 0.00 -7.23 -1.10 -4.91 120.40 109.00 1yjj s VAL 74 Ca 0.30 0.32 0.17 0.00 -1.81 0.00 0.00 61.98 60.96 1yjj s VAL 74 Cb 0.16 -2.94 -0.17 0.00 0.56 0.00 0.00 36.38 33.99 1yjj s VAL 74 CO 0.21 -0.42 0.68 0.41 -0.31 0.00 0.00 175.10 175.68 1yjj n THR 75 N -3.60 1.14 -2.70 5.32 -1.04 -1.26 -4.96 114.28 107.18 1yjj n THR 75 Ca 0.07 -0.70 -0.11 0.00 -2.04 0.00 0.00 64.05 61.27 1yjj n THR 75 Cb 0.55 -0.66 0.05 0.00 -1.82 0.00 0.00 70.33 68.46 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 -2.44 0.35 -2.49 2.41 0.00 -1.26 -5.05 120.51 112.04 1yjj n ALA 76 Ca -0.13 -1.07 -0.42 0.00 0.00 0.00 0.00 53.44 51.83 1yjj n ALA 76 Cb 0.87 0.23 -0.03 0.00 0.00 0.00 0.00 19.45 20.52 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 -3.62 4.45 0.51 0.00 2.56 -1.26 -5.02 118.70 116.31 1yjj s GLU 77 Ca 0.34 1.69 -0.17 0.00 0.00 0.00 0.00 54.97 56.83 1yjj s GLU 77 Cb -0.02 -3.39 -0.08 0.00 2.00 0.00 0.00 34.13 32.64 1yjj s GLU 77 CO 0.22 -0.23 0.98 -1.17 -0.56 0.00 0.00 175.26 174.51 1yjj s LEU 78 N 1.14 3.65 0.22 2.70 2.96 -1.26 -5.07 118.68 123.02 1yjj s LEU 78 Ca 0.57 1.59 0.11 0.00 -0.22 0.00 0.00 54.13 56.18 1yjj s LEU 78 Cb -0.27 -4.51 -0.04 0.00 0.50 0.00 0.00 46.19 41.86 1yjj s LEU 78 CO 0.28 -0.58 -0.16 -0.54 -1.32 0.00 0.00 176.35 174.03 1yjj s LYS 79 N -3.97 1.81 0.45 1.98 -0.14 -1.26 -4.99 119.74 113.61 1yjj s LYS 79 Ca 0.59 -1.50 0.16 0.00 -1.36 0.00 0.00 55.97 53.86 1yjj s LYS 79 Cb -0.10 -1.95 1.08 0.00 -1.68 0.00 0.00 37.83 35.18 1yjj s LYS 79 CO 0.29 0.39 1.97 -1.00 -0.76 0.00 0.00 175.35 176.24 1yjj h PRO 80 N 2.71 0.34 -0.64 -1.68 0.13 -2.03 -1.20 132.00 129.63 1yjj h PRO 80 Ca -0.45 -0.02 -0.40 0.00 -0.87 0.00 0.00 66.00 64.26 1yjj h PRO 80 Cb 1.23 -0.08 -0.24 0.00 0.13 0.00 0.00 31.00 32.04 1yjj h PRO 80 CO 0.54 0.23 0.04 0.27 -0.23 0.00 0.00 178.00 178.85 1yjj n ASN 81 N -4.46 4.16 -4.76 1.44 6.94 -1.26 -5.04 115.26 112.28 1yjj n ASN 81 Ca 0.10 -3.77 -0.40 0.00 -0.02 0.00 0.00 54.58 50.50 1yjj n ASN 81 Cb 0.43 -0.67 0.02 0.00 -2.36 0.00 0.00 39.78 37.19 1yjj n ASN 81 CO 0.00 0.00 0.00 -0.44 -1.03 0.00 0.00 177.26 175.79 1yjj s SER 82 N -2.47 5.88 0.05 0.53 0.01 -0.46 -4.28 113.70 112.96 1yjj s SER 82 Ca 0.52 2.85 -0.01 0.00 1.31 0.00 0.00 55.95 60.62 1yjj s SER 82 Cb 0.44 -2.65 -0.04 0.00 0.21 0.00 0.00 66.02 63.98 1yjj s SER 82 CO 0.02 -1.17 -0.03 -0.13 0.41 0.00 0.00 173.24 172.34 1yjj s ARG 83 N -2.47 0.56 0.41 12.44 1.81 -0.95 -4.93 118.95 125.83 1yjj s ARG 83 Ca 0.62 -1.11 0.07 0.00 -1.72 0.00 0.00 55.73 53.59 1yjj s ARG 83 Cb -0.42 0.17 0.01 0.00 -0.45 0.00 0.00 34.95 34.25 1yjj s ARG 83 CO 0.54 -0.09 0.57 -0.51 -0.68 0.00 0.00 175.30 175.12 1yjj s LEU 84 N -2.64 3.69 0.00 2.53 2.01 -1.26 -2.00 118.68 121.01 1yjj s LEU 84 Ca 0.03 -0.31 0.13 0.00 0.01 0.00 0.00 54.13 53.98 1yjj s LEU 84 Cb 0.04 -2.71 -0.12 0.00 0.01 0.00 0.00 46.19 43.42 1yjj s LEU 84 CO -0.08 -0.72 0.57 0.00 1.01 0.00 0.00 176.35 177.13 1yjj n GLN 87 N -2.03 3.52 -4.14 0.00 10.64 -1.26 -4.83 117.38 119.27 1yjj n GLN 87 Ca -0.02 -2.94 -0.35 0.00 -1.83 0.00 0.00 57.00 51.87 1yjj n GLN 87 Cb 0.48 -1.97 -0.13 0.00 -0.86 0.00 0.00 30.24 27.77 1yjj n GLN 87 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1yjj s ILE 88 N -2.80 3.86 -0.32 -0.39 1.01 -1.26 -5.00 121.20 116.30 1yjj s ILE 88 Ca 0.46 -0.35 -0.14 0.00 0.00 0.00 0.00 60.65 60.62 1yjj s ILE 88 Cb 0.36 -2.73 -0.02 0.00 0.01 0.00 0.00 42.46 40.08 1yjj s ILE 88 CO 0.11 0.44 0.32 -0.63 0.00 0.00 0.00 174.94 175.18 1yjj s ILE 89 N 0.90 5.21 0.62 2.92 -1.09 -1.26 -2.59 121.20 125.91 1yjj s ILE 89 Ca 0.00 0.14 -0.14 0.00 -2.23 0.00 0.00 60.65 58.43 1yjj s ILE 89 Cb -0.14 -3.73 -0.03 0.00 -1.58 0.00 0.00 42.46 36.98 1yjj s ILE 89 CO 0.02 0.03 1.04 -0.32 -1.23 0.00 0.00 174.94 174.48 1yjj s MET 90 N 1.94 3.32 -0.05 2.79 1.75 -0.94 -4.85 119.30 123.27 1yjj s MET 90 Ca 0.11 1.03 -0.16 0.00 -1.25 0.00 0.00 55.69 55.42 1yjj s MET 90 Cb -0.16 -2.04 0.03 0.00 2.84 0.00 0.00 34.83 35.50 1yjj s MET 90 CO 0.11 -0.79 0.36 0.95 -0.65 0.00 0.00 175.02 175.00 1yjj s THR 91 N -2.76 0.04 0.24 10.11 -4.23 -1.26 -2.70 115.64 115.08 1yjj s THR 91 Ca 0.60 -0.31 -0.05 0.00 -1.18 0.00 0.00 61.69 60.75 1yjj s THR 91 Cb -0.14 -0.63 0.21 0.00 1.34 0.00 0.00 72.50 73.28 1yjj s THR 91 CO 0.44 -0.17 1.82 1.55 -0.54 0.00 0.00 174.62 177.71 1yjj h PRO 92 N 4.21 0.79 -0.83 3.99 0.13 -1.94 -1.21 132.00 137.14 1yjj h PRO 92 Ca -0.29 -0.05 0.07 0.00 -0.87 0.00 0.00 66.00 64.87 1yjj h PRO 92 Cb 1.17 -0.18 -0.05 0.00 0.13 0.00 0.00 31.00 32.07 1yjj h PRO 92 CO 0.36 0.52 0.54 1.05 -0.23 0.00 0.00 178.00 180.25 1yjj h GLU 93 N 0.82 0.86 -0.85 0.86 9.09 -2.02 0.39 114.58 123.73 1yjj h GLU 93 Ca 0.38 -0.05 -0.05 0.00 0.05 0.00 0.00 59.36 59.69 1yjj h GLU 93 Cb 0.30 -0.20 -0.03 0.00 -1.65 0.00 0.00 28.75 27.18 1yjj h GLU 93 CO -0.22 0.57 0.07 1.28 0.05 0.00 0.00 179.01 180.75 1yjj n LEU 94 N -4.49 3.53 -4.73 3.06 4.77 -0.47 -4.94 117.00 113.73 1yjj n LEU 94 Ca 0.13 -1.81 -0.41 0.00 -0.03 0.00 0.00 56.01 53.89 1yjj n LEU 94 Cb 0.23 -0.60 0.00 0.00 -2.33 0.00 0.00 43.42 40.72 1yjj n LEU 94 CO 0.33 0.50 0.99 -0.90 -1.33 0.00 0.00 177.39 176.97 1yjj n ASP 95 N 0.17 3.10 0.00 -1.43 5.75 0.13 -3.17 116.55 121.09 1yjj n ASP 95 Ca 0.16 1.19 0.00 0.00 -0.01 0.00 0.00 54.79 56.13 1yjj n ASP 95 Cb 0.77 -1.54 0.00 0.00 -1.03 0.00 0.00 41.12 39.32 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 0.66 0.67 3.63 6.12 0.00 0.21 -4.73 105.19 111.75 1yjj n GLY 96 Ca 0.04 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.60 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 1.04 -3.72 -0.61 3.06 -1.07 -4.72 119.36 112.09 1yjj n ILE 97 Ca 0.00 -0.26 -0.38 0.00 -2.50 0.00 0.00 62.75 59.61 1yjj n ILE 97 Cb 0.00 -1.23 -0.12 0.00 0.54 0.00 0.00 39.64 38.83 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 -0.21 4.21 -0.19 9.51 1.01 -1.26 -1.01 120.40 132.46 1yjj s VAL 98 Ca 0.69 -0.56 -0.07 0.00 0.00 0.00 0.00 61.98 62.04 1yjj s VAL 98 Cb -0.72 -3.15 -0.04 0.00 0.00 0.00 0.00 36.38 32.48 1yjj s VAL 98 CO 0.52 0.09 0.05 -0.69 0.00 0.00 0.00 175.10 175.07 1yjj s VAL 99 N 1.55 4.56 -0.25 2.92 1.01 0.96 -0.63 120.40 130.52 1yjj s VAL 99 Ca 0.04 -0.11 -0.09 0.00 0.00 0.00 0.00 61.98 61.82 1yjj s VAL 99 Cb -0.17 -3.06 -0.04 0.00 0.00 0.00 0.00 36.38 33.12 1yjj s VAL 99 CO 0.04 0.45 0.11 -1.81 0.00 0.00 0.00 175.10 173.89 1yjj s ASP 100 N 0.54 5.57 -0.16 3.32 1.11 0.65 0.90 116.67 128.61 1yjj s ASP 100 Ca 0.02 -0.07 -0.05 0.00 0.18 0.00 0.00 52.55 52.63 1yjj s ASP 100 Cb -0.13 -2.00 -0.03 0.00 1.07 0.00 0.00 42.92 41.82 1yjj s ASP 100 CO 0.01 0.01 0.00 -0.69 1.18 0.00 0.00 175.17 175.68 1yjj s VAL 101 N 1.39 4.28 0.60 -1.27 1.01 0.25 0.98 120.40 127.63 1yjj s VAL 101 Ca 0.06 -0.22 -0.09 0.00 0.00 0.00 0.00 61.98 61.73 1yjj s VAL 101 Cb -0.15 -2.89 0.14 0.00 0.00 0.00 0.00 36.38 33.48 1yjj s VAL 101 CO 0.05 0.50 0.82 -0.81 0.00 0.00 0.00 175.10 175.66 1yjj n PRO 102 N 3.33 -0.65 0.06 2.72 -0.04 -1.26 -3.08 135.00 136.08 1yjj n PRO 102 Ca -0.17 -1.40 0.12 0.00 -0.04 0.00 0.00 63.50 62.00 1yjj n PRO 102 Cb 0.53 -0.80 0.13 0.00 -0.04 0.00 0.00 33.50 33.32 1yjj n PRO 102 CO 0.00 0.00 0.00 0.38 -0.04 0.00 0.00 175.50 175.84 1yjj h ASP 103 N -0.99 0.00 -3.85 3.54 2.03 -1.96 -3.41 116.42 111.78 1yjj h ASP 103 Ca -0.27 -0.23 -0.67 0.00 -0.73 0.00 0.00 57.03 55.14 1yjj h ASP 103 Cb 0.77 0.00 -0.37 0.00 -0.83 0.00 0.00 39.33 38.90 1yjj h ASP 103 CO 0.20 0.11 -0.79 -0.13 -1.03 0.00 0.00 179.24 177.61 1yjj s ARG 104 N -3.19 2.20 0.00 4.15 1.81 -1.26 -4.91 118.95 117.76 1yjj s ARG 104 Ca 0.05 -1.38 0.00 0.00 -1.72 0.00 0.00 55.73 52.68 1yjj s ARG 104 Cb 0.13 -2.93 0.00 0.00 -0.45 0.00 0.00 34.95 31.70 1yjj s ARG 104 CO 0.74 -0.60 0.00 0.00 -0.68 0.00 0.00 175.30 174.76 1yjj n GLN 105 N 4.43 1.25 -0.85 3.54 10.64 -1.26 -4.35 117.38 130.78 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 -0.73 0.00 0.00 -0.86 0.00 0.00 30.24 29.08 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.83 0.00 0.00 177.06 177.10