#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 3.92 -0.22 4.33 -0.14 -1.26 -2.21 119.74 124.16 1yjj s LYS 2 Ca 0.00 0.59 -0.04 0.00 -1.36 0.00 0.00 55.97 55.16 1yjj s LYS 2 Cb 0.00 -3.75 -0.01 0.00 -1.68 0.00 0.00 37.83 32.39 1yjj s LYS 2 CO 0.00 -0.76 -0.05 0.08 -0.76 0.00 0.00 175.35 173.86 1yjj s VAL 3 N 3.12 3.36 -0.23 3.17 1.01 0.18 0.66 120.40 131.67 1yjj s VAL 3 Ca 0.34 -0.50 -0.08 0.00 0.00 0.00 0.00 61.98 61.74 1yjj s VAL 3 Cb -0.13 -2.52 -0.04 0.00 0.00 0.00 0.00 36.38 33.68 1yjj s VAL 3 CO 0.14 0.43 0.09 -0.69 0.00 0.00 0.00 175.10 175.07 1yjj s VAL 4 N 1.44 4.63 -0.35 2.92 1.01 -0.11 0.14 120.40 130.07 1yjj s VAL 4 Ca 0.05 -0.07 -0.12 0.00 0.00 0.00 0.00 61.98 61.84 1yjj s VAL 4 Cb -0.14 -3.15 -0.00 0.00 0.00 0.00 0.00 36.38 33.09 1yjj s VAL 4 CO -0.03 0.36 0.23 -0.31 0.00 0.00 0.00 175.10 175.34 1yjj s TYR 5 N 1.25 3.22 -0.41 5.22 2.02 0.19 0.15 117.35 128.99 1yjj s TYR 5 Ca 0.05 -0.48 -0.15 0.00 -0.37 0.00 0.00 57.07 56.12 1yjj s TYR 5 Cb -0.14 -2.46 0.02 0.00 -0.40 0.00 0.00 41.96 38.97 1yjj s TYR 5 CO 0.04 -0.47 0.32 0.08 -1.57 0.00 0.00 175.55 173.96 1yjj s VAL 6 N 1.66 5.23 0.58 0.71 1.01 0.13 -1.86 120.40 127.87 1yjj s VAL 6 Ca 0.05 -0.63 -0.10 0.00 0.00 0.00 0.00 61.98 61.30 1yjj s VAL 6 Cb -0.18 -3.95 0.14 0.00 0.00 0.00 0.00 36.38 32.38 1yjj s VAL 6 CO 0.09 -0.34 0.69 -1.54 0.00 0.00 0.00 175.10 174.00 1yjj n SER 7 N 5.23 -0.45 0.05 3.32 3.41 -0.85 -0.82 113.62 123.51 1yjj n SER 7 Ca -0.10 -1.14 -0.20 0.00 -0.26 0.00 0.00 58.87 57.16 1yjj n SER 7 Cb 0.47 -0.56 -0.15 0.00 -0.26 0.00 0.00 64.21 63.72 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 -1.66 0.56 0.00 7.33 2.07 -1.78 -3.17 115.15 118.51 1yjj h HIS 8 Ca -0.23 -0.41 0.00 0.00 -2.85 0.00 0.00 60.37 56.87 1yjj h HIS 8 Cb 0.66 -0.02 0.00 0.00 2.57 0.00 0.00 27.41 30.62 1yjj h HIS 8 CO 0.00 1.34 0.00 -0.40 -3.07 0.00 0.00 177.93 175.80 1yjj n ASP 9 N -4.09 0.00 0.00 3.10 5.75 -1.26 -4.78 116.55 115.27 1yjj n ASP 9 Ca -0.15 0.29 0.00 0.00 -0.01 0.00 0.00 54.79 54.92 1yjj n ASP 9 Cb 0.84 -0.35 0.00 0.00 -1.03 0.00 0.00 41.12 40.59 1yjj n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1yjj n GLY 10 N -0.86 1.41 3.70 6.12 0.00 -1.20 -5.04 105.19 109.32 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 -2.36 2.81 -0.12 2.61 -1.32 -1.26 -4.70 115.64 111.29 1yjj s THR 11 Ca 0.00 0.45 -0.05 0.00 -1.21 0.00 0.00 61.69 60.88 1yjj s THR 11 Cb 0.00 -3.29 -0.04 0.00 -1.51 0.00 0.00 72.50 67.67 1yjj s THR 11 CO 0.00 0.02 0.05 -0.13 -2.21 0.00 0.00 174.62 172.35 1yjj s ARG 12 N 1.90 3.38 -0.08 7.08 0.52 -1.26 -2.01 118.95 128.47 1yjj s ARG 12 Ca 0.72 -0.33 0.01 0.00 -0.52 0.00 0.00 55.73 55.61 1yjj s ARG 12 Cb -0.42 -3.00 0.02 0.00 0.52 0.00 0.00 34.95 32.07 1yjj s ARG 12 CO 0.32 0.59 -0.08 0.50 0.02 0.00 0.00 175.30 176.65 1yjj s ARG 13 N -0.55 1.41 -0.19 3.54 6.06 -0.78 -4.97 118.95 123.47 1yjj s ARG 13 Ca 0.10 -0.26 -0.07 0.00 -2.50 0.00 0.00 55.73 53.00 1yjj s ARG 13 Cb -0.12 -1.35 -0.04 0.00 0.06 0.00 0.00 34.95 33.50 1yjj s ARG 13 CO 0.02 -0.13 0.06 -1.21 -2.50 0.00 0.00 175.30 171.54 1yjj s GLU 14 N 1.22 3.91 0.28 5.12 2.02 -1.26 -0.64 118.70 129.36 1yjj s GLU 14 Ca -0.05 -0.37 0.10 0.00 0.02 0.00 0.00 54.97 54.68 1yjj s GLU 14 Cb -0.14 -3.23 -0.05 0.00 0.10 0.00 0.00 34.13 30.81 1yjj s GLU 14 CO -0.02 0.19 -0.09 -1.17 0.02 0.00 0.00 175.26 174.19 1yjj s LEU 15 N 0.60 2.90 -0.31 1.80 2.96 0.12 -4.92 118.68 121.83 1yjj s LEU 15 Ca 0.03 -0.87 -0.06 0.00 -0.22 0.00 0.00 54.13 53.01 1yjj s LEU 15 Cb -0.13 -1.39 0.03 0.00 0.50 0.00 0.00 46.19 45.20 1yjj s LEU 15 CO 0.01 -0.02 0.08 -1.81 -1.32 0.00 0.00 176.35 173.29 1yjj s ASP 16 N -3.61 5.15 -0.16 3.68 1.11 -1.26 -0.64 116.67 120.95 1yjj s ASP 16 Ca 0.31 -0.97 -0.00 0.00 0.18 0.00 0.00 52.55 52.07 1yjj s ASP 16 Cb -0.05 -1.85 -0.00 0.00 1.07 0.00 0.00 42.92 42.09 1yjj s ASP 16 CO 0.18 -0.26 -0.14 -0.69 1.18 0.00 0.00 175.17 175.44 1yjj s VAL 17 N 1.43 2.78 0.84 -1.27 1.01 -0.94 -4.85 120.40 119.39 1yjj s VAL 17 Ca -0.00 -0.73 -0.11 0.00 0.00 0.00 0.00 61.98 61.13 1yjj s VAL 17 Cb -0.18 -2.18 0.10 0.00 0.00 0.00 0.00 36.38 34.12 1yjj s VAL 17 CO 0.02 0.51 1.09 0.00 0.00 0.00 0.00 175.10 176.72 1yjj s ALA 18 N 0.79 1.85 0.45 5.51 0.00 -1.26 -1.91 121.76 127.18 1yjj s ALA 18 Ca -0.05 0.06 -0.25 0.00 0.00 0.00 0.00 51.96 51.72 1yjj s ALA 18 Cb -0.15 -3.22 -0.08 0.00 0.00 0.00 0.00 23.12 19.67 1yjj s ALA 18 CO 0.01 -2.10 1.35 0.16 0.00 0.00 0.00 175.76 175.18 1yjj s ASP 19 N -3.43 5.99 0.00 0.00 1.47 -1.26 -2.21 116.67 117.23 1yjj s ASP 19 Ca 0.62 2.76 0.00 0.00 1.18 0.00 0.00 52.55 57.11 1yjj s ASP 19 Cb -0.17 -2.64 0.00 0.00 -0.34 0.00 0.00 42.92 39.76 1yjj s ASP 19 CO 0.56 -1.08 0.00 0.61 0.68 0.00 0.00 175.17 175.94 1yjj n GLY 20 N 0.62 1.40 3.88 2.12 0.00 -1.09 -5.00 105.19 107.13 1yjj n GLY 20 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.76 5.04 0.05 1.61 1.01 -0.94 -4.88 120.40 118.52 1yjj s VAL 21 Ca 0.00 0.29 -0.10 0.00 0.00 0.00 0.00 61.98 62.16 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 0.38 -0.94 0.00 0.00 0.00 175.10 174.53 1yjj s SER 22 N -2.37 6.65 0.67 3.32 1.04 -1.26 -1.53 113.70 120.23 1yjj s SER 22 Ca 0.44 0.80 0.30 0.00 0.48 0.00 0.00 55.95 57.97 1yjj s SER 22 Cb -0.12 -2.18 1.63 0.00 0.10 0.00 0.00 66.02 65.46 1yjj s SER 22 CO 0.23 0.21 1.92 -0.07 0.98 0.00 0.00 173.24 176.51 1yjj h LEU 23 N 3.96 0.00 -0.16 2.42 3.38 -1.59 0.91 115.31 124.24 1yjj h LEU 23 Ca -0.50 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.41 1yjj h LEU 23 Cb 1.20 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 1yjj h LEU 23 CO 0.65 0.00 -0.29 -0.03 0.09 0.00 0.00 178.44 178.86 1yjj h MET 24 N 0.00 0.00 0.01 1.13 4.05 -1.86 -2.41 114.93 115.86 1yjj h MET 24 Ca 0.00 0.00 -0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1yjj h MET 24 Cb 0.67 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.47 1yjj h MET 24 CO -0.00 0.29 -0.01 1.96 0.23 0.00 0.00 176.91 179.39 1yjj h GLN 25 N 0.00 -0.02 0.00 0.39 4.20 0.51 -3.21 115.11 116.99 1yjj h GLN 25 Ca -0.00 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.64 1yjj h GLN 25 Cb 1.17 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.94 1yjj h GLN 25 CO 0.04 0.50 -0.32 0.00 -0.67 0.00 0.00 178.83 178.37 1yjj h ALA 26 N -0.47 1.06 -0.02 3.87 0.00 -1.65 -3.09 119.26 118.97 1yjj h ALA 26 Ca -0.00 -0.30 -0.13 0.00 0.00 0.00 0.00 54.91 54.49 1yjj h ALA 26 Cb 0.52 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1yjj h ALA 26 CO 0.00 0.41 -0.59 0.00 0.00 0.00 0.00 179.25 179.07 1yjj h ALA 27 N 1.68 0.99 0.00 0.00 0.00 -1.56 -2.84 119.26 117.53 1yjj h ALA 27 Ca -0.00 -0.53 -0.04 0.00 0.00 0.00 0.00 54.91 54.33 1yjj h ALA 27 Cb 0.80 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1yjj h ALA 27 CO 0.04 0.73 -0.19 0.28 0.00 0.00 0.00 179.25 180.11 1yjj h VAL 28 N 0.05 0.38 0.00 0.00 2.07 -1.53 0.23 116.25 117.44 1yjj h VAL 28 Ca -0.01 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.28 1yjj h VAL 28 Cb 1.05 1.93 0.00 0.00 -1.52 0.00 0.00 31.29 32.75 1yjj h VAL 28 CO 0.08 0.19 -0.51 -0.24 0.02 0.00 0.00 177.57 177.10 1yjj n SER 29 N -3.22 0.72 -0.79 0.57 2.88 -1.11 -3.50 113.62 109.16 1yjj n SER 29 Ca 0.02 0.20 0.07 0.00 -1.33 0.00 0.00 58.87 57.82 1yjj n SER 29 Cb 0.50 -0.01 0.19 0.00 -0.75 0.00 0.00 64.21 64.14 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 -2.13 3.23 -1.72 -3.46 3.02 -1.09 -4.97 115.26 108.14 1yjj n ASN 30 Ca 0.04 -2.14 -0.12 0.00 -0.03 0.00 0.00 54.58 52.32 1yjj n ASN 30 Cb 0.44 -0.31 0.02 0.00 -0.61 0.00 0.00 39.78 39.31 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 0.54 -0.00 0.05 7.41 0.00 -1.03 -4.92 105.19 107.23 1yjj n GLY 31 Ca 0.15 -0.29 -0.06 0.00 0.00 0.00 0.00 46.02 45.81 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 -3.95 0.57 0.67 -0.61 5.41 0.76 -4.61 119.36 117.60 1yjj n ILE 32 Ca -0.07 -0.24 0.00 0.00 1.00 0.00 0.00 62.75 63.43 1yjj n ILE 32 Cb 0.57 -0.84 0.00 0.00 -0.71 0.00 0.00 39.64 38.66 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 -2.70 0.00 0.00 1.39 9.36 -0.96 -4.52 117.16 119.72 1yjj n TYR 33 Ca -0.17 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.05 1yjj n TYR 33 Cb 0.70 -0.02 0.00 0.00 -0.63 0.00 0.00 39.34 39.40 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 -0.21 0.00 -1.07 2.98 5.75 -1.26 -3.51 116.55 119.23 1yjj n ASP 34 Ca 0.00 -0.70 0.09 0.00 -0.01 0.00 0.00 54.79 54.17 1yjj n ASP 34 Cb 0.04 0.00 0.26 0.00 -1.03 0.00 0.00 41.12 40.38 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 1.92 1.22 -3.01 2.12 5.41 -1.26 -5.00 119.36 120.76 1yjj n ILE 35 Ca 0.00 -1.09 -0.13 0.00 1.00 0.00 0.00 62.75 62.53 1yjj n ILE 35 Cb 0.00 0.39 0.01 0.00 -0.71 0.00 0.00 39.64 39.33 1yjj n ILE 35 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 1yjj n VAL 36 N 0.96 -9.59 -2.10 1.39 0.31 -1.23 -4.80 118.33 103.27 1yjj n VAL 36 Ca 0.19 0.61 -0.42 0.00 -0.01 0.00 0.00 64.34 64.71 1yjj n VAL 36 Cb 0.61 -6.52 -0.03 0.00 -0.91 0.00 0.00 33.84 26.99 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 -2.46 0.78 -0.00 2.92 0.00 -1.26 -4.83 107.32 102.45 1yjj s GLY 37 Ca 0.24 0.00 -0.11 0.00 0.00 0.00 0.00 44.72 44.85 1yjj s GLY 37 CO 0.79 3.16 0.76 -0.55 0.00 0.00 0.00 173.10 177.26 1yjj h ASP 38 N 12.63 -0.33 0.16 1.64 5.19 -1.97 -3.02 116.42 130.73 1yjj h ASP 38 Ca -0.31 0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.11 1yjj h ASP 38 Cb 1.15 0.09 0.00 0.00 0.18 0.00 0.00 39.33 40.75 1yjj h ASP 38 CO 1.08 -0.14 0.00 0.00 -3.12 0.00 0.00 179.24 177.05 1yjj n GLY 40 N -0.47 0.38 0.00 0.00 0.00 -1.14 -2.54 105.19 101.42 1yjj n GLY 40 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.53 1.36 1.75 -0.02 0.00 -1.26 -4.99 105.19 100.51 1yjj n GLY 41 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.08 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 5.26 -3.41 1.61 2.88 -1.05 -4.90 113.62 114.01 1yjj n SER 42 Ca 0.00 -2.83 -0.20 0.00 -1.33 0.00 0.00 58.87 54.52 1yjj n SER 42 Cb 0.00 -0.67 0.05 0.00 -0.75 0.00 0.00 64.21 62.84 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 0.58 -2.53 -1.76 -1.46 0.00 -1.26 -4.92 120.51 109.16 1yjj n ALA 43 Ca 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.65 1yjj n ALA 43 Cb 1.10 -4.40 0.00 0.00 0.00 0.00 0.00 19.45 16.15 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 -2.80 0.00 -0.87 0.00 7.64 -1.26 -4.98 113.62 111.35 1yjj n SER 44 Ca -0.08 -1.39 0.00 0.00 1.01 0.00 0.00 58.87 58.41 1yjj n SER 44 Cb 0.60 -0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.72 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 2.37 0.19 0.00 0.00 -1.26 -4.78 120.51 114.03 1yjj n ALA 46 Ca 0.00 -1.99 0.08 0.00 0.00 0.00 0.00 53.44 51.52 1yjj n ALA 46 Cb 0.00 -0.53 0.24 0.00 0.00 0.00 0.00 19.45 19.16 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 4.99 0.53 -0.50 0.00 1.35 -1.76 -3.23 112.91 114.28 1yjj h THR 47 Ca -0.07 -1.49 -0.32 0.00 -0.55 0.00 0.00 66.41 63.97 1yjj h THR 47 Cb 1.43 2.06 -0.15 0.00 -1.73 0.00 0.00 68.15 69.76 1yjj h THR 47 CO 0.03 0.27 0.42 0.00 -0.25 0.00 0.00 175.52 175.98 1yjj s HIS 49 N -1.87 2.24 0.32 0.00 5.04 -1.22 -2.04 115.29 117.77 1yjj s HIS 49 Ca 0.32 0.65 -0.01 0.00 -1.54 0.00 0.00 55.06 54.48 1yjj s HIS 49 Cb 0.25 -4.07 -0.01 0.00 0.04 0.00 0.00 32.58 28.79 1yjj s HIS 49 CO 0.01 -2.46 0.41 0.14 -2.34 0.00 0.00 174.74 170.50 1yjj s VAL 50 N 5.38 0.00 -0.21 0.89 -7.23 -1.10 -4.57 120.40 113.56 1yjj s VAL 50 Ca 0.67 -1.69 0.01 0.00 -1.81 0.00 0.00 61.98 59.17 1yjj s VAL 50 Cb -0.20 -2.57 0.04 0.00 0.56 0.00 0.00 36.38 34.21 1yjj s VAL 50 CO 0.30 0.00 -0.12 -0.31 -0.31 0.00 0.00 175.10 174.66 1yjj s TYR 51 N -3.29 2.66 -0.08 2.82 2.02 0.26 -3.00 117.35 118.73 1yjj s TYR 51 Ca 0.32 -1.76 -0.21 0.00 -0.37 0.00 0.00 57.07 55.06 1yjj s TYR 51 Cb 0.01 -1.75 -0.04 0.00 -0.40 0.00 0.00 41.96 39.78 1yjj s TYR 51 CO 0.20 -0.78 0.59 0.08 -1.57 0.00 0.00 175.55 174.06 1yjj s VAL 52 N 1.32 5.10 -0.18 0.71 1.01 -1.26 0.20 120.40 127.29 1yjj s VAL 52 Ca -0.02 1.20 -0.38 0.00 0.00 0.00 0.00 61.98 62.78 1yjj s VAL 52 Cb -0.17 -3.93 -0.15 0.00 0.00 0.00 0.00 36.38 32.14 1yjj s VAL 52 CO -0.08 0.30 1.70 -3.20 0.00 0.00 0.00 175.10 173.83 1yjj n ASN 53 N 3.61 2.49 0.00 3.32 5.15 -0.42 -4.66 115.26 124.74 1yjj n ASN 53 Ca -0.04 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 5.11 0.00 0.05 1.20 0.28 -1.26 -0.68 120.64 125.34 1yjj n GLU 54 Ca 0.24 0.04 0.12 0.00 -0.16 0.00 0.00 57.16 57.40 1yjj n GLU 54 Cb 0.17 -1.54 0.14 0.00 1.43 0.00 0.00 31.44 31.64 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 -0.81 3.04 0.31 -1.84 0.00 -1.26 -3.94 120.51 116.01 1yjj n ALA 55 Ca 0.00 -0.28 0.03 0.00 0.00 0.00 0.00 53.44 53.19 1yjj n ALA 55 Cb 0.04 -1.13 -0.02 0.00 0.00 0.00 0.00 19.45 18.35 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 -2.06 0.00 -0.01 0.00 3.01 0.15 -4.59 117.46 113.97 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 0.43 0.00 -0.02 0.00 -0.01 0.00 0.00 39.48 39.88 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 0.38 1.31 -0.01 4.37 1.35 -1.67 -1.11 112.91 117.53 1yjj h THR 57 Ca 0.00 -1.95 0.00 0.00 -0.55 0.00 0.00 66.41 63.91 1yjj h THR 57 Cb 0.19 1.92 0.00 0.00 -1.73 0.00 0.00 68.15 68.54 1yjj h THR 57 CO 0.00 0.61 -0.00 -0.90 -0.25 0.00 0.00 175.52 174.98 1yjj n ASP 58 N -3.93 1.12 -0.09 5.36 5.75 -1.26 -4.04 116.55 119.47 1yjj n ASP 58 Ca -0.05 -1.37 -0.16 0.00 -0.01 0.00 0.00 54.79 53.19 1yjj n ASP 58 Cb 0.70 0.00 -0.07 0.00 -1.03 0.00 0.00 41.12 40.72 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 -0.12 0.39 -1.33 0.11 5.02 -1.17 -4.99 118.16 116.08 1yjj n LYS 59 Ca 0.20 0.14 -0.30 0.00 -2.02 0.00 0.00 58.31 56.33 1yjj n LYS 59 Cb 0.29 -1.22 0.11 0.00 -0.02 0.00 0.00 35.03 34.19 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 -2.33 3.06 -0.08 -0.18 0.11 -0.43 -4.88 120.40 115.68 1yjj s VAL 60 Ca -0.24 0.34 -0.30 0.00 -2.93 0.00 0.00 61.98 58.86 1yjj s VAL 60 Cb 0.08 -2.91 -0.08 0.00 -1.53 0.00 0.00 36.38 31.94 1yjj s VAL 60 CO 0.34 -0.45 2.07 -0.81 -3.33 0.00 0.00 175.10 172.92 1yjj n PRO 61 N -3.62 2.42 -1.42 1.54 -0.04 -1.26 -4.86 135.00 127.77 1yjj n PRO 61 Ca 0.08 0.82 -0.54 0.00 -0.04 0.00 0.00 63.50 63.81 1yjj n PRO 61 Cb 0.55 -3.05 -0.07 0.00 -0.04 0.00 0.00 33.50 30.89 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 9.06 -3.39 -1.67 0.55 0.00 -1.26 -4.81 120.51 118.99 1yjj n ALA 62 Ca 0.25 0.54 -0.40 0.00 0.00 0.00 0.00 53.44 53.83 1yjj n ALA 62 Cb 0.41 -1.66 0.02 0.00 0.00 0.00 0.00 19.45 18.22 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 1.16 0.88 -2.10 0.00 0.00 -1.26 -4.98 120.51 114.22 1yjj n ALA 63 Ca 0.19 0.20 -0.28 0.00 0.00 0.00 0.00 53.44 53.54 1yjj n ALA 63 Cb 0.11 -2.21 0.01 0.00 0.00 0.00 0.00 19.45 17.36 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 -0.74 6.06 0.62 0.00 4.22 -1.26 -4.93 114.94 118.90 1yjj s ASN 64 Ca 0.65 1.02 0.35 0.00 -2.14 0.00 0.00 52.86 52.74 1yjj s ASN 64 Cb -0.49 -2.17 1.90 0.00 1.28 0.00 0.00 41.25 41.77 1yjj s ASN 64 CO 0.55 -0.81 2.06 1.05 -2.04 0.00 0.00 177.10 177.92 1yjj h GLU 65 N -0.06 0.00 -0.22 3.55 4.11 -2.00 -0.32 114.58 119.63 1yjj h GLU 65 Ca -0.46 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 58.83 1yjj h GLU 65 Cb 1.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1yjj h GLU 65 CO 0.62 0.00 -0.45 0.00 0.07 0.00 0.00 179.01 179.25 1yjj h ARG 66 N 0.00 0.55 -0.11 1.06 3.08 -1.98 -3.15 114.38 113.83 1yjj h ARG 66 Ca 0.00 -0.30 -0.20 0.00 0.07 0.00 0.00 59.98 59.55 1yjj h ARG 66 Cb 0.31 0.01 0.01 0.00 0.08 0.00 0.00 29.97 30.38 1yjj h ARG 66 CO 0.00 0.89 -0.72 0.93 -1.07 0.00 0.00 179.97 180.00 1yjj h GLU 67 N 0.45 0.69 -0.82 0.04 5.08 -1.42 -2.52 114.58 116.07 1yjj h GLU 67 Ca 0.03 -0.59 0.18 0.00 -1.00 0.00 0.00 59.36 57.98 1yjj h GLU 67 Cb 0.96 0.13 -0.06 0.00 0.50 0.00 0.00 28.75 30.29 1yjj h GLU 67 CO 0.09 1.20 0.55 0.82 -1.00 0.00 0.00 179.01 180.67 1yjj h ILE 68 N 0.38 0.72 0.10 3.13 5.03 -1.51 2.71 117.51 128.07 1yjj h ILE 68 Ca -0.06 -0.12 -0.28 0.00 -0.12 0.00 0.00 64.86 64.28 1yjj h ILE 68 Cb 1.37 0.33 -0.01 0.00 -3.03 0.00 0.00 36.82 35.48 1yjj h ILE 68 CO 0.15 0.07 -1.37 1.23 -0.68 0.00 0.00 178.15 177.54 1yjj h GLY 69 N 0.36 0.24 1.62 5.37 0.00 -1.50 -2.47 103.07 106.69 1yjj h GLY 69 Ca 0.41 -0.62 -0.26 0.00 0.00 0.00 0.00 47.33 46.86 1yjj h GLY 69 CO -0.13 0.54 -1.26 -0.33 0.00 0.00 0.00 176.54 175.36 1yjj h MET 70 N 0.06 0.16 -0.02 4.80 2.86 -0.65 -3.19 114.93 118.95 1yjj h MET 70 Ca -0.18 -0.28 -0.10 0.00 -2.06 0.00 0.00 59.70 57.09 1yjj h MET 70 Cb 1.97 0.10 -0.01 0.00 0.06 0.00 0.00 31.60 33.72 1yjj h MET 70 CO 0.17 1.08 -0.44 1.25 1.06 0.00 0.00 176.91 180.03 1yjj h LEU 71 N 0.04 0.05 0.00 1.22 7.12 0.46 -0.30 115.31 123.90 1yjj h LEU 71 Ca -0.13 -0.02 0.00 0.00 0.13 0.00 0.00 57.88 57.86 1yjj h LEU 71 Cb 1.92 -0.01 0.00 0.00 -0.53 0.00 0.00 40.66 42.04 1yjj h LEU 71 CO 0.16 0.48 0.00 1.21 -0.13 0.00 0.00 178.44 180.17 1yjj n GLU 72 N -4.02 0.61 -0.42 1.25 2.13 -0.93 -3.02 120.64 116.25 1yjj n GLU 72 Ca -0.02 0.01 0.08 0.00 0.66 0.00 0.00 57.16 57.90 1yjj n GLU 72 Cb 0.47 -1.50 0.27 0.00 0.27 0.00 0.00 31.44 30.95 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 -1.70 1.98 -0.19 0.00 -7.23 -1.17 -4.89 120.40 107.20 1yjj s VAL 74 Ca 0.40 0.00 0.22 0.00 -1.81 0.00 0.00 61.98 60.79 1yjj s VAL 74 Cb 0.26 -2.91 -0.32 0.00 0.56 0.00 0.00 36.38 33.97 1yjj s VAL 74 CO 0.19 0.00 0.55 0.41 -0.31 0.00 0.00 175.10 175.94 1yjj n THR 75 N -3.63 0.00 -2.43 5.32 -1.04 -1.26 -4.98 114.28 106.26 1yjj n THR 75 Ca 0.10 -0.42 -0.17 0.00 -2.04 0.00 0.00 64.05 61.52 1yjj n THR 75 Cb 0.60 0.17 0.09 0.00 -1.82 0.00 0.00 70.33 69.37 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 -2.13 0.03 -2.32 2.41 0.00 -1.26 -5.02 120.51 112.22 1yjj n ALA 76 Ca -0.03 -1.41 -0.42 0.00 0.00 0.00 0.00 53.44 51.58 1yjj n ALA 76 Cb 0.53 0.21 -0.03 0.00 0.00 0.00 0.00 19.45 20.16 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 -4.43 4.38 0.79 0.00 2.56 -1.26 -5.01 118.70 115.74 1yjj s GLU 77 Ca 0.49 1.90 -0.11 0.00 0.00 0.00 0.00 54.97 57.24 1yjj s GLU 77 Cb -0.03 -3.31 0.07 0.00 2.00 0.00 0.00 34.13 32.86 1yjj s GLU 77 CO 0.33 -0.34 1.09 -1.17 -0.56 0.00 0.00 175.26 174.61 1yjj s LEU 78 N 1.11 2.66 0.12 2.70 2.96 -1.26 -5.07 118.68 121.91 1yjj s LEU 78 Ca 0.61 1.43 0.04 0.00 -0.22 0.00 0.00 54.13 55.99 1yjj s LEU 78 Cb -0.32 -4.06 -0.04 0.00 0.50 0.00 0.00 46.19 42.27 1yjj s LEU 78 CO 0.29 -2.00 -0.11 -0.54 -1.32 0.00 0.00 176.35 172.68 1yjj s LYS 79 N -5.08 0.97 0.41 1.98 -0.14 -1.26 -4.97 119.74 111.64 1yjj s LYS 79 Ca 0.61 -1.30 0.17 0.00 -1.36 0.00 0.00 55.97 54.09 1yjj s LYS 79 Cb -0.15 -0.63 1.06 0.00 -1.68 0.00 0.00 37.83 36.43 1yjj s LYS 79 CO 0.55 0.09 1.84 -1.00 -0.76 0.00 0.00 175.35 176.08 1yjj h PRO 80 N 3.22 0.42 -0.75 -1.68 0.13 -2.03 -0.71 132.00 130.61 1yjj h PRO 80 Ca -0.37 -0.03 -0.53 0.00 -0.87 0.00 0.00 66.00 64.20 1yjj h PRO 80 Cb 1.19 -0.10 -0.37 0.00 0.13 0.00 0.00 31.00 31.86 1yjj h PRO 80 CO 0.57 0.28 -0.42 0.27 -0.23 0.00 0.00 178.00 178.47 1yjj n ASN 81 N -4.53 5.21 -4.77 1.44 2.04 -1.26 -5.04 115.26 108.35 1yjj n ASN 81 Ca 0.20 -3.77 -0.40 0.00 -0.44 0.00 0.00 54.58 50.17 1yjj n ASN 81 Cb 0.70 -0.49 -0.02 0.00 -2.53 0.00 0.00 39.78 37.43 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 -3.17 6.76 0.16 0.53 0.15 -0.27 -4.33 113.70 113.53 1yjj s SER 82 Ca 0.53 2.56 -0.15 0.00 0.70 0.00 0.00 55.95 59.60 1yjj s SER 82 Cb 0.43 -2.64 0.02 0.00 -1.71 0.00 0.00 66.02 62.12 1yjj s SER 82 CO 0.02 -0.53 0.41 -0.13 1.20 0.00 0.00 173.24 174.22 1yjj s ARG 83 N -1.86 1.20 0.58 5.44 0.52 -1.16 -4.94 118.95 118.72 1yjj s ARG 83 Ca 0.50 -0.89 -0.05 0.00 -0.52 0.00 0.00 55.73 54.77 1yjj s ARG 83 Cb -0.37 0.46 0.01 0.00 0.52 0.00 0.00 34.95 35.57 1yjj s ARG 83 CO 0.48 -0.48 0.88 -0.51 0.02 0.00 0.00 175.30 175.69 1yjj s LEU 84 N -2.87 3.27 -0.00 2.53 1.43 -1.26 -2.73 118.68 119.04 1yjj s LEU 84 Ca 0.09 0.65 0.14 0.00 -1.03 0.00 0.00 54.13 53.98 1yjj s LEU 84 Cb 0.01 -3.48 -0.15 0.00 0.03 0.00 0.00 46.19 42.60 1yjj s LEU 84 CO -0.06 -1.04 0.57 0.00 0.23 0.00 0.00 176.35 176.06 1yjj n GLN 87 N -3.12 2.95 -3.47 0.00 -0.06 -1.26 -4.75 117.38 107.67 1yjj n GLN 87 Ca -0.04 -2.23 -0.39 0.00 -2.00 0.00 0.00 57.00 52.34 1yjj n GLN 87 Cb 0.84 -1.68 -0.10 0.00 -4.06 0.00 0.00 30.24 25.24 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 -1.62 5.23 -0.27 1.69 -1.09 -1.24 -4.98 121.20 118.91 1yjj s ILE 88 Ca 0.40 0.31 -0.12 0.00 -2.23 0.00 0.00 60.65 59.02 1yjj s ILE 88 Cb 0.25 -3.66 -0.05 0.00 -1.58 0.00 0.00 42.46 37.42 1yjj s ILE 88 CO 0.22 0.14 0.22 -0.63 -1.23 0.00 0.00 174.94 173.66 1yjj s ILE 89 N 1.94 5.29 0.56 2.92 -1.09 -1.26 -2.68 121.20 126.88 1yjj s ILE 89 Ca 0.11 0.24 -0.16 0.00 -2.23 0.00 0.00 60.65 58.61 1yjj s ILE 89 Cb -0.16 -3.56 -0.05 0.00 -1.58 0.00 0.00 42.46 37.11 1yjj s ILE 89 CO 0.11 0.24 1.03 -0.32 -1.23 0.00 0.00 174.94 174.77 1yjj s MET 90 N 1.74 3.59 -0.02 2.79 1.75 -0.58 -4.87 119.30 123.69 1yjj s MET 90 Ca 0.08 1.08 -0.17 0.00 -1.25 0.00 0.00 55.69 55.43 1yjj s MET 90 Cb -0.16 -2.08 0.03 0.00 2.84 0.00 0.00 34.83 35.47 1yjj s MET 90 CO 0.10 -0.58 0.37 0.95 -0.65 0.00 0.00 175.02 175.21 1yjj s THR 91 N -2.56 0.05 0.24 10.11 -4.23 -1.26 -2.67 115.64 115.31 1yjj s THR 91 Ca 0.61 -0.39 -0.06 0.00 -1.18 0.00 0.00 61.69 60.68 1yjj s THR 91 Cb -0.13 -0.67 0.20 0.00 1.34 0.00 0.00 72.50 73.24 1yjj s THR 91 CO 0.35 -0.21 1.83 1.55 -0.54 0.00 0.00 174.62 177.60 1yjj h PRO 92 N 3.78 0.86 -0.93 3.99 0.13 -1.94 -1.88 132.00 136.01 1yjj h PRO 92 Ca -0.29 -0.05 0.07 0.00 -0.87 0.00 0.00 66.00 64.86 1yjj h PRO 92 Cb 1.17 -0.19 -0.06 0.00 0.13 0.00 0.00 31.00 32.05 1yjj h PRO 92 CO 0.39 0.57 0.61 1.05 -0.23 0.00 0.00 178.00 180.39 1yjj h GLU 93 N 0.88 1.02 -0.68 0.86 4.11 -2.02 0.71 114.58 119.47 1yjj h GLU 93 Ca 0.37 -0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.74 1yjj h GLU 93 Cb 0.23 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1yjj h GLU 93 CO -0.19 0.68 0.00 1.28 0.07 0.00 0.00 179.01 180.84 1yjj n LEU 94 N -4.50 2.80 -4.66 3.06 4.32 -0.73 -4.94 117.00 112.35 1yjj n LEU 94 Ca 0.14 -1.41 -0.44 0.00 -0.02 0.00 0.00 56.01 54.28 1yjj n LEU 94 Cb 0.21 -0.49 -0.02 0.00 -1.62 0.00 0.00 43.42 41.51 1yjj n LEU 94 CO 0.32 0.43 0.85 -0.90 -1.22 0.00 0.00 177.39 176.87 1yjj n ASP 95 N 0.34 2.34 0.00 -1.43 5.75 0.24 -2.72 116.55 121.08 1yjj n ASP 95 Ca 0.12 1.18 0.00 0.00 -0.01 0.00 0.00 54.79 56.08 1yjj n ASP 95 Cb 0.57 -1.41 0.00 0.00 -1.03 0.00 0.00 41.12 39.26 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 1.33 0.65 3.64 6.12 0.00 0.21 -4.70 105.19 112.44 1yjj n GLY 96 Ca 0.08 0.00 -0.46 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 -1.37 0.96 -3.62 -0.61 0.00 -0.87 -4.71 119.36 109.14 1yjj n ILE 97 Ca 0.00 -0.24 -0.40 0.00 0.00 0.00 0.00 62.75 62.11 1yjj n ILE 97 Cb 0.00 -1.28 -0.11 0.00 0.00 0.00 0.00 39.64 38.24 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 -0.12 4.59 -0.23 9.51 1.01 -1.26 -0.93 120.40 132.96 1yjj s VAL 98 Ca 0.69 -0.65 -0.10 0.00 0.00 0.00 0.00 61.98 61.92 1yjj s VAL 98 Cb -0.71 -3.46 -0.05 0.00 0.00 0.00 0.00 36.38 32.17 1yjj s VAL 98 CO 0.51 -0.09 0.15 -0.69 0.00 0.00 0.00 175.10 174.97 1yjj s VAL 99 N 1.58 5.34 -0.32 2.92 1.01 0.12 -1.30 120.40 129.75 1yjj s VAL 99 Ca 0.03 0.17 -0.11 0.00 0.00 0.00 0.00 61.98 62.07 1yjj s VAL 99 Cb -0.18 -3.48 -0.02 0.00 0.00 0.00 0.00 36.38 32.70 1yjj s VAL 99 CO 0.06 0.37 0.20 -1.81 0.00 0.00 0.00 175.10 173.93 1yjj s ASP 100 N 0.88 5.86 -0.17 3.32 1.01 0.53 0.22 116.67 128.32 1yjj s ASP 100 Ca 0.07 -0.40 -0.07 0.00 0.71 0.00 0.00 52.55 52.87 1yjj s ASP 100 Cb -0.13 -2.09 -0.04 0.00 1.01 0.00 0.00 42.92 41.68 1yjj s ASP 100 CO 0.03 -0.19 0.05 -0.69 0.21 0.00 0.00 175.17 174.57 1yjj s VAL 101 N 1.69 4.67 0.57 -1.27 1.01 0.00 0.93 120.40 128.00 1yjj s VAL 101 Ca 0.06 -0.08 -0.09 0.00 0.00 0.00 0.00 61.98 61.87 1yjj s VAL 101 Cb -0.17 -3.09 0.13 0.00 0.00 0.00 0.00 36.38 33.25 1yjj s VAL 101 CO 0.09 0.48 0.77 -0.81 0.00 0.00 0.00 175.10 175.63 1yjj n PRO 102 N 3.42 -0.68 0.07 2.72 -0.04 -1.26 -3.17 135.00 136.06 1yjj n PRO 102 Ca -0.17 -1.26 0.12 0.00 -0.04 0.00 0.00 63.50 62.15 1yjj n PRO 102 Cb 0.52 -0.78 0.14 0.00 -0.04 0.00 0.00 33.50 33.35 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 -0.98 0.00 -3.43 3.54 2.03 -1.96 -3.41 116.42 112.21 1yjj h ASP 103 Ca -0.25 -0.17 -0.65 0.00 -0.73 0.00 0.00 57.03 55.23 1yjj h ASP 103 Cb 0.71 0.00 -0.36 0.00 -0.83 0.00 0.00 39.33 38.85 1yjj h ASP 103 CO 0.18 0.09 -0.82 -0.13 -1.03 0.00 0.00 179.24 177.53 1yjj s ARG 104 N -3.20 2.40 0.00 4.15 1.81 -1.26 -4.94 118.95 117.91 1yjj s ARG 104 Ca 0.05 -0.97 0.00 0.00 -1.72 0.00 0.00 55.73 53.09 1yjj s ARG 104 Cb 0.12 -2.59 0.00 0.00 -0.45 0.00 0.00 34.95 32.04 1yjj s ARG 104 CO 0.73 -0.39 0.00 1.04 -0.68 0.00 0.00 175.30 176.00 1yjj n GLN 105 N 4.59 1.72 -0.65 3.54 6.02 -1.26 -4.23 117.38 127.12 1yjj n GLN 105 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.82 1yjj n GLN 105 Cb 0.46 -0.93 0.00 0.00 1.02 0.00 0.00 30.24 30.80 1yjj n GLN 105 CO 0.00 0.00 0.00 1.87 -1.01 0.00 0.00 177.06 177.92