#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x49 s SER 2 N 0.00 -0.01 -0.27 1.61 0.01 -1.26 -5.04 113.70 108.73 1x49 s SER 2 Ca 0.00 -0.96 -0.01 0.00 1.31 0.00 0.00 55.95 56.29 1x49 s SER 2 Cb 0.00 0.50 0.15 0.00 0.21 0.00 0.00 66.02 66.87 1x49 s SER 2 CO 0.00 -1.00 2.16 -0.24 0.41 0.00 0.00 173.24 174.57 1x49 n SER 3 N -0.30 6.26 0.00 2.44 2.88 -1.26 -4.81 113.62 118.83 1x49 n SER 3 Ca -0.04 -2.96 0.00 0.00 -1.33 0.00 0.00 58.87 54.55 1x49 n SER 3 Cb 0.63 -1.10 0.00 0.00 -0.75 0.00 0.00 64.21 62.99 1x49 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x49 n GLY 4 N 0.67 3.72 3.02 0.46 0.00 -1.26 -5.13 105.19 106.66 1x49 n GLY 4 Ca 0.28 -1.07 -0.26 0.00 0.00 0.00 0.00 46.02 44.98 1x49 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x49 s SER 5 N 0.00 1.95 -0.06 1.61 0.01 -1.26 -5.11 113.70 110.85 1x49 s SER 5 Ca 0.00 -0.32 -0.30 0.00 1.31 0.00 0.00 55.95 56.64 1x49 s SER 5 Cb 0.00 -0.88 -0.05 0.00 0.21 0.00 0.00 66.02 65.31 1x49 s SER 5 CO 0.00 0.01 1.46 -0.44 0.41 0.00 0.00 173.24 174.68 1x49 s SER 6 N 0.84 6.81 -0.18 2.44 0.01 -1.26 -4.95 113.70 117.40 1x49 s SER 6 Ca -0.11 2.06 -0.29 0.00 1.31 0.00 0.00 55.95 58.92 1x49 s SER 6 Cb -0.15 -2.55 -0.02 0.00 0.21 0.00 0.00 66.02 63.51 1x49 s SER 6 CO 0.02 -0.80 1.44 -0.83 0.41 0.00 0.00 173.24 173.47 1x49 s GLY 7 N 2.41 1.47 -0.29 3.44 0.00 -1.26 -4.95 107.32 108.13 1x49 s GLY 7 Ca 0.65 0.49 -0.17 0.00 0.00 0.00 0.00 44.72 45.69 1x49 s GLY 7 CO 0.25 2.75 1.17 -0.29 0.00 0.00 0.00 173.10 176.97 1x49 s MET 8 N 4.02 0.19 -0.32 2.90 -2.45 -1.26 -5.11 119.30 117.27 1x49 s MET 8 Ca 0.63 0.31 -0.36 0.00 -1.25 0.00 0.00 55.69 55.02 1x49 s MET 8 Cb -0.24 0.05 -0.12 0.00 1.25 0.00 0.00 34.83 35.77 1x49 s MET 8 CO 0.23 -0.04 2.10 0.00 1.05 0.00 0.00 175.02 178.36 1x49 n ALA 9 N 3.11 0.87 -3.96 4.11 0.00 -1.26 -4.90 120.51 118.48 1x49 n ALA 9 Ca -0.17 0.04 -0.18 0.00 0.00 0.00 0.00 53.44 53.14 1x49 n ALA 9 Cb 0.57 -2.49 -0.06 0.00 0.00 0.00 0.00 19.45 17.47 1x49 n ALA 9 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1x49 n SER 10 N 8.90 -0.51 -2.02 0.00 7.64 -1.26 -5.04 113.62 121.32 1x49 n SER 10 Ca 0.38 -2.66 -0.21 0.00 1.01 0.00 0.00 58.87 57.38 1x49 n SER 10 Cb 0.22 1.26 0.12 0.00 -1.01 0.00 0.00 64.21 64.80 1x49 n SER 10 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 1x49 n ASP 11 N -2.00 4.65 -4.46 6.43 5.75 -1.26 -5.00 116.55 120.66 1x49 n ASP 11 Ca 0.06 -3.33 -0.51 0.00 -0.01 0.00 0.00 54.79 51.00 1x49 n ASP 11 Cb 0.46 -0.84 -0.04 0.00 -1.03 0.00 0.00 41.12 39.67 1x49 n ASP 11 CO 0.00 0.00 0.00 0.41 -0.11 0.00 0.00 177.20 177.50 1x49 n THR 12 N -0.68 1.34 0.14 2.12 -1.04 -1.26 -4.85 114.28 110.05 1x49 n THR 12 Ca 0.48 -0.33 -0.00 0.00 -2.04 0.00 0.00 64.05 62.15 1x49 n THR 12 Cb 1.19 -0.19 0.25 0.00 -1.82 0.00 0.00 70.33 69.76 1x49 n THR 12 CO 0.00 0.00 0.00 1.55 -0.64 0.00 0.00 175.07 175.98 1x49 h PRO 13 N 1.91 0.07 -1.32 -2.82 0.13 -2.03 -3.40 132.00 124.53 1x49 h PRO 13 Ca -0.37 -0.03 -0.21 0.00 -0.87 0.00 0.00 66.00 64.51 1x49 h PRO 13 Cb 1.42 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 32.33 1x49 h PRO 13 CO 0.61 0.54 -0.57 0.20 -0.23 0.00 0.00 178.00 178.55 1x49 s GLY 14 N -4.35 -0.76 -0.09 1.56 0.00 -1.26 -4.88 107.32 97.54 1x49 s GLY 14 Ca -0.03 -0.58 -0.06 0.00 0.00 0.00 0.00 44.72 44.05 1x49 s GLY 14 CO 0.75 3.32 -0.12 0.33 0.00 0.00 0.00 173.10 177.38 1x49 n PHE 15 N 3.58 0.53 0.01 1.90 -0.00 -1.26 -4.14 117.46 118.08 1x49 n PHE 15 Ca 0.16 0.23 -0.13 0.00 -0.00 0.00 0.00 57.45 57.72 1x49 n PHE 15 Cb 0.53 -0.55 -0.09 0.00 -0.00 0.00 0.00 39.48 39.37 1x49 n PHE 15 CO 0.00 0.00 0.00 1.88 -0.00 0.00 0.00 176.76 178.64 1x49 h TYR 16 N -0.63 -0.03 -1.24 -5.13 0.05 -1.96 -2.85 116.97 105.17 1x49 h TYR 16 Ca 0.00 -0.00 0.36 0.00 0.05 0.00 0.00 58.73 59.14 1x49 h TYR 16 Cb 0.35 0.01 -0.05 0.00 1.01 0.00 0.00 36.73 38.05 1x49 h TYR 16 CO -0.15 0.33 1.00 0.52 -1.05 0.00 0.00 178.16 178.81 1x49 h MET 17 N -0.40 0.00 0.04 4.88 2.86 -1.82 1.41 114.93 121.90 1x49 h MET 17 Ca -0.00 0.00 -0.24 0.00 -2.06 0.00 0.00 59.70 57.39 1x49 h MET 17 Cb 0.38 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.02 1x49 h MET 17 CO 0.01 0.00 -1.19 -0.44 1.06 0.00 0.00 176.91 176.35 1x49 h ASP 18 N 0.00 0.13 0.15 1.22 5.19 -1.66 -3.30 116.42 118.15 1x49 h ASP 18 Ca 0.59 -0.16 -0.16 0.00 -0.62 0.00 0.00 57.03 56.68 1x49 h ASP 18 Cb 2.59 -0.04 -0.01 0.00 0.18 0.00 0.00 39.33 42.05 1x49 h ASP 18 CO -0.01 1.13 -0.60 0.11 -3.12 0.00 0.00 179.24 176.75 1x49 h LYS 19 N 0.02 0.45 0.49 3.56 1.57 0.20 -3.09 116.57 119.78 1x49 h LYS 19 Ca -0.09 -0.31 -0.02 0.00 -1.87 0.00 0.00 60.65 58.36 1x49 h LYS 19 Cb 1.87 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 34.21 1x49 h LYS 19 CO 0.14 0.92 -0.33 -0.07 -0.57 0.00 0.00 179.45 179.55 1x49 h LEU 20 N 0.34 -0.83 0.01 2.94 3.38 -1.26 -2.63 115.31 117.26 1x49 h LEU 20 Ca -0.00 0.05 0.03 0.00 0.09 0.00 0.00 57.88 58.05 1x49 h LEU 20 Cb 1.14 0.25 -0.05 0.00 0.09 0.00 0.00 40.66 42.09 1x49 h LEU 20 CO 0.11 -0.50 -0.43 -1.13 0.09 0.00 0.00 178.44 176.57 1x49 h ASN 21 N -0.79 -1.31 -0.24 -0.43 -1.24 -1.63 0.32 115.58 110.26 1x49 h ASN 21 Ca -0.05 0.16 0.07 0.00 0.71 0.00 0.00 56.30 57.18 1x49 h ASN 21 Cb 0.66 0.51 -0.01 0.00 0.73 0.00 0.00 38.32 40.20 1x49 h ASN 21 CO 0.04 -0.47 0.65 0.11 -1.29 0.00 0.00 177.43 176.48 1x49 h LYS 22 N -0.59 0.00 0.05 6.67 1.57 -1.48 0.53 116.57 123.32 1x49 h LYS 22 Ca 0.04 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.46 1x49 h LYS 22 Cb 0.66 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.93 1x49 h LYS 22 CO -0.31 0.00 -2.11 0.98 -0.57 0.00 0.00 179.45 177.43 1x49 n TYR 23 N -3.02 0.73 -0.06 -1.35 4.19 0.61 -3.51 117.16 114.76 1x49 n TYR 23 Ca 0.04 0.18 -0.07 0.00 3.31 0.00 0.00 57.90 61.37 1x49 n TYR 23 Cb 0.75 -1.11 0.12 0.00 0.49 0.00 0.00 39.34 39.59 1x49 n TYR 23 CO 0.00 0.00 0.00 0.07 0.91 0.00 0.00 176.86 177.84 1x49 h ARG 24 N 0.03 0.69 0.00 2.98 0.11 0.34 -0.48 114.38 118.05 1x49 h ARG 24 Ca -0.45 -0.28 0.00 0.00 0.10 0.00 0.00 59.98 59.35 1x49 h ARG 24 Cb 2.02 -0.03 0.00 0.00 1.11 0.00 0.00 29.97 33.07 1x49 h ARG 24 CO 0.03 0.87 0.00 0.00 0.10 0.00 0.00 179.97 180.97 1x49 n GLN 25 N -4.11 0.27 -0.08 0.08 10.64 0.30 -0.98 117.38 123.49 1x49 n GLN 25 Ca -0.00 0.22 -0.11 0.00 -1.83 0.00 0.00 57.00 55.28 1x49 n GLN 25 Cb 0.43 -1.81 -0.06 0.00 -0.86 0.00 0.00 30.24 27.94 1x49 n GLN 25 CO 0.00 0.00 0.00 1.98 -1.83 0.00 0.00 177.06 177.21 1x49 h MET 26 N 0.00 0.00 -0.01 2.61 4.05 -1.50 -3.40 114.93 116.69 1x49 h MET 26 Ca 0.00 0.00 -0.23 0.00 -0.28 0.00 0.00 59.70 59.19 1x49 h MET 26 Cb 0.74 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.55 1x49 h MET 26 CO 0.00 0.43 -0.95 0.45 0.23 0.00 0.00 176.91 177.07 1x49 h HIS 27 N -1.00 0.71 -0.04 1.39 3.86 -1.22 -3.48 115.15 115.37 1x49 h HIS 27 Ca -0.13 -0.38 0.00 0.00 -1.16 0.00 0.00 60.37 58.70 1x49 h HIS 27 Cb 0.78 -0.08 0.00 0.00 1.06 0.00 0.00 27.41 29.17 1x49 h HIS 27 CO -0.05 1.20 0.00 0.41 0.86 0.00 0.00 177.93 180.35 1x49 n GLY 28 N 0.95 0.66 3.69 2.45 0.00 -0.16 -5.08 105.19 107.70 1x49 n GLY 28 Ca -0.08 -0.01 -0.24 0.00 0.00 0.00 0.00 46.02 45.69 1x49 n GLY 28 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1x49 s VAL 29 N -1.36 2.83 -0.32 1.61 -7.23 -0.70 -5.04 120.40 110.19 1x49 s VAL 29 Ca 0.00 -1.80 -0.08 0.00 -1.81 0.00 0.00 61.98 58.28 1x49 s VAL 29 Cb 0.00 -2.91 0.02 0.00 0.56 0.00 0.00 36.38 34.05 1x49 s VAL 29 CO 0.00 -0.18 0.13 0.00 -0.31 0.00 0.00 175.10 174.74 1x49 s ALA 30 N -2.47 3.16 -0.20 1.32 0.00 -1.26 -4.70 121.76 117.61 1x49 s ALA 30 Ca 0.37 -1.55 -0.12 0.00 0.00 0.00 0.00 51.96 50.66 1x49 s ALA 30 Cb -0.01 -2.33 -0.05 0.00 0.00 0.00 0.00 23.12 20.73 1x49 s ALA 30 CO 0.21 -1.10 0.20 0.42 0.00 0.00 0.00 175.76 175.49 1x49 s ILE 31 N 1.52 5.36 -0.05 0.00 1.01 -1.25 -3.29 121.20 124.50 1x49 s ILE 31 Ca 0.02 0.32 0.03 0.00 0.00 0.00 0.00 60.65 61.03 1x49 s ILE 31 Cb -0.18 -3.54 0.01 0.00 0.01 0.00 0.00 42.46 38.76 1x49 s ILE 31 CO 0.04 0.39 -0.14 -0.89 0.00 0.00 0.00 174.94 174.35 1x49 s THR 32 N 0.59 1.19 -0.46 2.92 2.01 -0.17 -4.92 115.64 116.81 1x49 s THR 32 Ca 0.11 -0.55 -0.14 0.00 0.31 0.00 0.00 61.69 61.41 1x49 s THR 32 Cb -0.12 -1.06 0.07 0.00 0.01 0.00 0.00 72.50 71.40 1x49 s THR 32 CO 0.02 0.36 0.37 -0.31 -0.69 0.00 0.00 174.62 174.36 1x49 s TYR 33 N 0.34 3.26 -0.09 4.92 1.51 -1.26 0.13 117.35 126.16 1x49 s TYR 33 Ca -0.09 -0.98 -0.23 0.00 -1.01 0.00 0.00 57.07 54.77 1x49 s TYR 33 Cb -0.13 -3.08 -0.03 0.00 -0.11 0.00 0.00 41.96 38.61 1x49 s TYR 33 CO 0.03 -0.78 0.68 0.21 -1.11 0.00 0.00 175.55 174.58 1x49 s LYS 34 N 1.61 4.40 -0.11 -0.62 2.20 -0.08 -4.96 119.74 122.18 1x49 s LYS 34 Ca 0.04 0.83 -0.24 0.00 -0.36 0.00 0.00 55.97 56.24 1x49 s LYS 34 Cb -0.24 -3.47 -0.03 0.00 -1.51 0.00 0.00 37.83 32.59 1x49 s LYS 34 CO 0.06 0.01 0.75 -2.00 -0.36 0.00 0.00 175.35 173.81 1x49 s GLU 35 N 1.00 4.38 0.31 4.03 -6.30 -1.26 -2.71 118.70 118.16 1x49 s GLU 35 Ca 0.36 0.93 0.08 0.00 -2.50 0.00 0.00 54.97 53.83 1x49 s GLU 35 Cb -0.17 -3.50 -0.03 0.00 0.00 0.00 0.00 34.13 30.43 1x49 s GLU 35 CO 0.16 -0.09 0.21 -0.51 0.02 0.00 0.00 175.26 175.06 1x49 s LEU 36 N 1.32 3.55 1.32 2.70 1.43 -0.96 -5.04 118.68 123.01 1x49 s LEU 36 Ca 0.38 -0.50 -0.20 0.00 -1.03 0.00 0.00 54.13 52.78 1x49 s LEU 36 Cb -0.17 -2.11 0.33 0.00 0.03 0.00 0.00 46.19 44.27 1x49 s LEU 36 CO 0.16 -0.23 0.98 -0.44 0.23 0.00 0.00 176.35 177.05 1x49 s SER 37 N -3.90 -0.23 -0.12 2.29 0.01 -1.26 -4.32 113.70 106.17 1x49 s SER 37 Ca 0.37 0.95 -0.05 0.00 1.31 0.00 0.00 55.95 58.53 1x49 s SER 37 Cb -0.06 -1.39 -0.04 0.00 0.21 0.00 0.00 66.02 64.75 1x49 s SER 37 CO 0.25 -4.87 0.08 -0.89 0.41 0.00 0.00 173.24 168.22 1x49 s THR 38 N -2.46 5.00 -0.06 1.44 2.01 -1.26 -3.37 115.64 116.94 1x49 s THR 38 Ca 0.69 0.02 0.02 0.00 0.31 0.00 0.00 61.69 62.73 1x49 s THR 38 Cb -0.15 -3.17 0.02 0.00 0.01 0.00 0.00 72.50 69.21 1x49 s THR 38 CO 0.59 0.59 -0.10 -0.94 -0.69 0.00 0.00 174.62 174.07 1x49 s SER 39 N -0.77 1.55 0.00 3.53 1.04 -0.75 -4.96 113.70 113.35 1x49 s SER 39 Ca 0.13 -0.25 0.00 0.00 0.48 0.00 0.00 55.95 56.30 1x49 s SER 39 Cb -0.12 -0.73 0.00 0.00 0.10 0.00 0.00 66.02 65.28 1x49 s SER 39 CO 0.03 0.01 0.00 0.61 0.98 0.00 0.00 173.24 174.87 1x49 n GLY 40 N 3.87 0.13 3.67 7.32 0.00 -1.26 -3.48 105.19 115.44 1x49 n GLY 40 Ca -0.23 -1.72 -0.29 0.00 0.00 0.00 0.00 46.02 43.78 1x49 n GLY 40 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 41 N -1.77 0.35 0.09 1.61 0.04 -1.18 -4.95 135.00 129.20 1x49 s PRO 41 Ca 0.00 0.50 -0.15 0.00 0.04 0.00 0.00 61.00 61.39 1x49 s PRO 41 Cb 0.00 -1.73 -0.09 0.00 0.04 0.00 0.00 34.50 32.72 1x49 s PRO 41 CO 0.00 -2.78 1.41 -1.00 0.04 0.00 0.00 177.00 174.67 1x49 h PRO 42 N -1.93 0.67 0.44 0.56 0.13 -2.02 -3.31 132.00 126.53 1x49 h PRO 42 Ca -0.55 -0.35 -0.02 0.00 -0.87 0.00 0.00 66.00 64.21 1x49 h PRO 42 Cb 1.33 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.48 1x49 h PRO 42 CO 0.58 0.96 -0.21 1.12 -0.23 0.00 0.00 178.00 180.22 1x49 h HIS 43 N 0.40 -0.54 -3.59 1.56 2.07 -2.06 -3.40 115.15 109.59 1x49 h HIS 43 Ca 0.04 -0.01 -0.67 0.00 -2.85 0.00 0.00 60.37 56.88 1x49 h HIS 43 Cb 0.84 0.18 -0.27 0.00 2.57 0.00 0.00 27.41 30.73 1x49 h HIS 43 CO 0.07 -0.26 -0.64 -0.51 -3.07 0.00 0.00 177.93 173.52 1x49 s ASP 44 N -4.78 5.03 -0.16 3.10 1.11 -1.25 -5.09 116.67 114.63 1x49 s ASP 44 Ca -0.15 -0.70 -0.08 0.00 0.18 0.00 0.00 52.55 51.80 1x49 s ASP 44 Cb 0.03 -1.86 -0.04 0.00 1.07 0.00 0.00 42.92 42.12 1x49 s ASP 44 CO 0.59 -0.17 0.12 -0.13 1.18 0.00 0.00 175.17 176.75 1x49 s ARG 45 N 1.49 3.79 -0.23 8.23 1.81 -1.25 -3.09 118.95 129.70 1x49 s ARG 45 Ca 0.03 -0.21 -0.03 0.00 -1.72 0.00 0.00 55.73 53.80 1x49 s ARG 45 Cb -0.17 -3.27 0.01 0.00 -0.45 0.00 0.00 34.95 31.07 1x49 s ARG 45 CO 0.02 0.51 -0.05 1.03 -0.68 0.00 0.00 175.30 176.13 1x49 s ARG 46 N -0.27 3.14 -0.15 3.54 1.81 -1.23 -4.79 118.95 121.00 1x49 s ARG 46 Ca 0.11 -0.78 -0.20 0.00 -1.72 0.00 0.00 55.73 53.14 1x49 s ARG 46 Cb -0.12 -3.00 -0.03 0.00 -0.45 0.00 0.00 34.95 31.35 1x49 s ARG 46 CO 0.01 -0.29 0.56 -0.06 -0.68 0.00 0.00 175.30 174.84 1x49 s PHE 47 N 1.42 3.45 0.03 -0.53 0.08 -0.86 -1.81 117.98 119.76 1x49 s PHE 47 Ca 0.04 0.92 -0.05 0.00 0.12 0.00 0.00 56.93 57.96 1x49 s PHE 47 Cb -0.15 -2.68 -0.05 0.00 -0.57 0.00 0.00 43.02 39.58 1x49 s PHE 47 CO -0.04 0.01 0.25 0.99 -0.10 0.00 0.00 175.22 176.33 1x49 s THR 48 N 1.20 5.33 0.13 0.64 2.01 -1.22 -1.50 115.64 122.24 1x49 s THR 48 Ca 0.28 0.01 -0.05 0.00 0.31 0.00 0.00 61.69 62.23 1x49 s THR 48 Cb -0.16 -3.57 -0.02 0.00 0.01 0.00 0.00 72.50 68.76 1x49 s THR 48 CO 0.11 0.29 0.16 -0.36 -0.69 0.00 0.00 174.62 174.14 1x49 s PHE 49 N -1.37 0.54 -0.12 4.92 0.40 -0.30 -2.26 117.98 119.80 1x49 s PHE 49 Ca 0.30 -0.93 -0.21 0.00 -0.60 0.00 0.00 56.93 55.48 1x49 s PHE 49 Cb -0.13 -0.24 0.05 0.00 0.51 0.00 0.00 43.02 43.22 1x49 s PHE 49 CO 0.19 -0.60 0.53 1.14 0.70 0.00 0.00 175.22 177.18 1x49 s GLN 50 N -3.98 0.76 0.15 0.44 -2.07 -1.10 0.03 119.66 113.90 1x49 s GLN 50 Ca 0.17 0.39 0.04 0.00 -1.82 0.00 0.00 55.36 54.14 1x49 s GLN 50 Cb 0.05 0.36 -0.04 0.00 -1.09 0.00 0.00 33.01 32.30 1x49 s GLN 50 CO -0.02 -0.17 0.16 0.08 -1.32 0.00 0.00 175.29 174.02 1x49 s VAL 51 N -0.52 4.68 -0.20 3.63 1.01 -1.26 -0.90 120.40 126.84 1x49 s VAL 51 Ca -0.06 -0.97 -0.01 0.00 0.00 0.00 0.00 61.98 60.93 1x49 s VAL 51 Cb -0.03 -3.38 0.06 0.00 0.00 0.00 0.00 36.38 33.02 1x49 s VAL 51 CO 0.04 -0.09 -0.00 -0.76 0.00 0.00 0.00 175.10 174.29 1x49 s LEU 52 N -3.08 1.64 -0.07 3.92 1.02 0.12 -2.67 118.68 119.56 1x49 s LEU 52 Ca 0.32 -0.90 0.03 0.00 0.02 0.00 0.00 54.13 53.60 1x49 s LEU 52 Cb -0.10 -0.81 -0.02 0.00 0.02 0.00 0.00 46.19 45.28 1x49 s LEU 52 CO 0.24 -0.27 -0.14 -0.63 0.02 0.00 0.00 176.35 175.57 1x49 s ILE 53 N 1.69 3.02 -1.58 -0.59 1.01 -1.12 -1.00 121.20 122.62 1x49 s ILE 53 Ca -0.02 -0.72 -0.13 0.00 0.00 0.00 0.00 60.65 59.77 1x49 s ILE 53 Cb -0.17 -2.20 0.10 0.00 0.01 0.00 0.00 42.46 40.20 1x49 s ILE 53 CO -0.07 0.57 0.80 -0.67 0.00 0.00 0.00 174.94 175.57 1x49 n ASP 54 N 2.64 -3.32 -2.78 3.58 2.03 -1.21 0.13 116.55 117.63 1x49 n ASP 54 Ca -0.17 -0.92 -0.21 0.00 0.52 0.00 0.00 54.79 54.01 1x49 n ASP 54 Cb 0.52 -3.26 0.03 0.00 -0.72 0.00 0.00 41.12 37.69 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1x49 n GLU 55 N -4.49 -4.29 -4.77 -0.67 -0.58 -1.26 -4.99 120.64 99.58 1x49 n GLU 55 Ca -0.01 0.88 -0.33 0.00 -0.42 0.00 0.00 57.16 57.27 1x49 n GLU 55 Cb 0.54 -5.61 -0.12 0.00 -0.57 0.00 0.00 31.44 25.67 1x49 n GLU 55 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1x49 s LYS 56 N -5.56 2.60 -0.47 3.49 2.20 0.12 -5.09 119.74 117.03 1x49 s LYS 56 Ca 0.25 -0.64 -0.18 0.00 -0.36 0.00 0.00 55.97 55.04 1x49 s LYS 56 Cb -0.11 -2.47 0.05 0.00 -1.51 0.00 0.00 37.83 33.79 1x49 s LYS 56 CO 0.31 0.64 0.54 -1.21 -0.36 0.00 0.00 175.35 175.27 1x49 s GLU 57 N -0.78 3.11 0.47 4.03 2.02 -1.26 -2.81 118.70 123.48 1x49 s GLU 57 Ca 0.12 -0.87 -0.07 0.00 0.02 0.00 0.00 54.97 54.17 1x49 s GLU 57 Cb -0.11 -4.05 -0.04 0.00 0.10 0.00 0.00 34.13 30.03 1x49 s GLU 57 CO 0.01 -1.07 0.80 -0.06 0.02 0.00 0.00 175.26 174.96 1x49 s PHE 58 N 2.36 3.54 -0.39 1.61 0.40 -1.09 -5.00 117.98 119.42 1x49 s PHE 58 Ca 0.13 0.91 -0.28 0.00 -0.60 0.00 0.00 56.93 57.09 1x49 s PHE 58 Cb -0.19 -2.37 -0.01 0.00 0.51 0.00 0.00 43.02 40.96 1x49 s PHE 58 CO 0.12 -0.26 1.72 -1.25 0.70 0.00 0.00 175.22 176.25 1x49 s PRO 59 N -4.53 3.28 0.96 0.24 0.04 -1.26 -4.65 135.00 129.08 1x49 s PRO 59 Ca 0.49 1.20 -0.14 0.00 0.04 0.00 0.00 61.00 62.59 1x49 s PRO 59 Cb -0.10 -4.19 0.11 0.00 0.04 0.00 0.00 34.50 30.35 1x49 s PRO 59 CO 0.42 -1.92 0.06 -0.85 0.04 0.00 0.00 177.00 174.75 1x49 n GLU 60 N 8.47 -1.69 -3.64 4.56 0.00 -1.26 -4.88 120.64 122.20 1x49 n GLU 60 Ca 0.21 -0.50 -0.12 0.00 0.00 0.00 0.00 57.16 56.75 1x49 n GLU 60 Cb 0.48 -1.40 -0.05 0.00 0.00 0.00 0.00 31.44 30.46 1x49 n GLU 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1x49 s ALA 61 N -2.08 -1.01 0.09 -1.84 0.00 0.11 -4.88 121.76 112.15 1x49 s ALA 61 Ca 0.34 0.18 -0.06 0.00 0.00 0.00 0.00 51.96 52.42 1x49 s ALA 61 Cb -0.04 0.51 -0.05 0.00 0.00 0.00 0.00 23.12 23.54 1x49 s ALA 61 CO 0.37 -0.55 0.35 0.15 0.00 0.00 0.00 175.76 176.08 1x49 s LYS 62 N -3.09 3.64 -0.13 0.00 1.02 -1.26 -1.14 119.74 118.78 1x49 s LYS 62 Ca -0.02 -0.03 -0.12 0.00 0.02 0.00 0.00 55.97 55.82 1x49 s LYS 62 Cb 0.00 -2.95 0.03 0.00 -0.52 0.00 0.00 37.83 34.40 1x49 s LYS 62 CO -0.07 0.54 0.35 0.20 -0.92 0.00 0.00 175.35 175.45 1x49 s GLY 63 N -2.10 -0.26 0.13 -3.33 0.00 -0.56 -4.75 107.32 96.45 1x49 s GLY 63 Ca 0.36 0.97 -0.31 0.00 0.00 0.00 0.00 44.72 45.73 1x49 s GLY 63 CO 0.21 0.83 1.52 -0.09 0.00 0.00 0.00 173.10 175.57 1x49 h ARG 64 N 5.53 -0.33 -6.18 2.90 1.12 -1.87 -2.29 114.38 113.25 1x49 h ARG 64 Ca -0.27 0.02 -0.51 0.00 -1.11 0.00 0.00 59.98 58.12 1x49 h ARG 64 Cb 1.19 0.07 -0.05 0.00 -0.01 0.00 0.00 29.97 31.17 1x49 h ARG 64 CO 0.29 -0.22 -0.48 0.45 -3.11 0.00 0.00 179.97 176.90 1x49 s SER 65 N -4.99 5.23 0.14 -3.80 0.15 -1.26 -4.31 113.70 104.86 1x49 s SER 65 Ca -0.13 -0.49 -0.30 0.00 0.70 0.00 0.00 55.95 55.73 1x49 s SER 65 Cb 0.08 -1.03 -0.06 0.00 -1.71 0.00 0.00 66.02 63.30 1x49 s SER 65 CO 0.58 -0.27 1.56 0.11 1.20 0.00 0.00 173.24 176.43 1x49 h LYS 66 N 1.36 -0.40 0.06 5.44 1.79 -1.90 -0.56 116.57 122.37 1x49 h LYS 66 Ca -0.45 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.05 1x49 h LYS 66 Cb 1.25 0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 31.98 1x49 h LYS 66 CO 0.60 -0.26 -0.06 0.37 -1.08 0.00 0.00 179.45 179.01 1x49 h GLN 67 N -0.41 -0.14 -1.00 3.15 5.75 -1.96 -2.40 115.11 118.10 1x49 h GLN 67 Ca 0.09 0.01 0.31 0.00 -0.15 0.00 0.00 58.65 58.91 1x49 h GLN 67 Cb 0.61 0.03 -0.14 0.00 1.07 0.00 0.00 27.48 29.05 1x49 h GLN 67 CO -0.55 -0.09 0.56 1.49 -2.65 0.00 0.00 178.83 177.60 1x49 h GLU 68 N -0.14 0.36 -0.26 1.69 4.81 -1.72 0.26 114.58 119.57 1x49 h GLU 68 Ca 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1x49 h GLU 68 Cb 0.14 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.42 1x49 h GLU 68 CO -0.02 0.24 0.17 0.00 -0.73 0.00 0.00 179.01 178.66 1x49 h ALA 69 N 1.83 0.34 -0.82 2.92 0.00 -0.60 -2.43 119.26 120.50 1x49 h ALA 69 Ca 0.71 -0.03 0.14 0.00 0.00 0.00 0.00 54.91 55.72 1x49 h ALA 69 Cb 1.58 -0.11 -0.09 0.00 0.00 0.00 0.00 17.79 19.17 1x49 h ALA 69 CO -0.58 -0.17 0.41 0.00 0.00 0.00 0.00 179.25 178.91 1x49 h ARG 70 N 0.34 0.59 0.32 0.00 3.08 -0.39 -0.86 114.38 117.46 1x49 h ARG 70 Ca 0.10 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 1x49 h ARG 70 Cb -0.01 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 29.91 1x49 h ARG 70 CO -0.02 0.39 -0.15 -0.97 -1.07 0.00 0.00 179.97 178.15 1x49 h ASN 71 N 0.61 -0.36 0.12 7.04 -1.24 -1.14 -2.62 115.58 117.99 1x49 h ASN 71 Ca 0.44 -0.04 0.02 0.00 0.71 0.00 0.00 56.30 57.43 1x49 h ASN 71 Cb 0.59 0.09 -0.04 0.00 0.73 0.00 0.00 38.32 39.69 1x49 h ASN 71 CO -0.35 -0.19 -0.40 0.00 -1.29 0.00 0.00 177.43 175.20 1x49 h ALA 72 N 0.15 -0.70 -0.96 1.57 0.00 -0.92 -1.52 119.26 116.88 1x49 h ALA 72 Ca -0.04 -0.07 0.28 0.00 0.00 0.00 0.00 54.91 55.08 1x49 h ALA 72 Cb 0.38 0.67 -0.14 0.00 0.00 0.00 0.00 17.79 18.70 1x49 h ALA 72 CO 0.07 -0.96 0.47 0.00 0.00 0.00 0.00 179.25 178.84 1x49 h ALA 73 N -0.11 1.72 -0.35 0.00 0.00 -1.17 0.72 119.26 120.07 1x49 h ALA 73 Ca 0.02 0.19 -0.06 0.00 0.00 0.00 0.00 54.91 55.06 1x49 h ALA 73 Cb 0.66 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1x49 h ALA 73 CO -0.24 -0.49 -0.06 0.00 0.00 0.00 0.00 179.25 178.46 1x49 h ALA 74 N 1.81 1.25 -0.59 0.00 0.00 -0.91 -2.92 119.26 117.91 1x49 h ALA 74 Ca 0.67 -0.25 0.11 0.00 0.00 0.00 0.00 54.91 55.44 1x49 h ALA 74 Cb 1.43 -0.15 -0.08 0.00 0.00 0.00 0.00 17.79 18.99 1x49 h ALA 74 CO -0.60 0.49 0.11 -0.22 0.00 0.00 0.00 179.25 179.04 1x49 h LYS 75 N 0.53 0.24 -0.59 0.00 3.64 0.11 0.36 116.57 120.87 1x49 h LYS 75 Ca 0.10 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.39 1x49 h LYS 75 Cb 0.43 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.18 1x49 h LYS 75 CO 0.02 0.16 0.04 -0.07 -2.27 0.00 0.00 179.45 177.33 1x49 h LEU 76 N 0.24 0.99 0.42 5.20 3.38 -1.44 -2.21 115.31 121.90 1x49 h LEU 76 Ca 0.31 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1x49 h LEU 76 Cb 0.45 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1x49 h LEU 76 CO -0.40 1.03 -0.20 0.00 0.09 0.00 0.00 178.44 178.96 1x49 h ALA 77 N 0.99 -0.88 -1.10 1.53 0.00 -1.08 -2.84 119.26 115.88 1x49 h ALA 77 Ca 0.17 -0.12 0.32 0.00 0.00 0.00 0.00 54.91 55.28 1x49 h ALA 77 Cb 0.50 0.22 -0.11 0.00 0.00 0.00 0.00 17.79 18.40 1x49 h ALA 77 CO 0.02 -0.84 0.69 0.28 0.00 0.00 0.00 179.25 179.41 1x49 h VAL 78 N -0.71 0.38 -0.91 0.00 2.07 -0.41 0.51 116.25 117.18 1x49 h VAL 78 Ca -0.06 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1x49 h VAL 78 Cb 0.43 0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 30.20 1x49 h VAL 78 CO 0.09 0.06 0.58 -0.78 0.02 0.00 0.00 177.57 177.54 1x49 h ASP 79 N 0.32 1.06 -0.16 0.57 1.82 -1.34 -2.28 116.42 116.41 1x49 h ASP 79 Ca 0.68 -0.05 -0.09 0.00 -0.39 0.00 0.00 57.03 57.18 1x49 h ASP 79 Cb 1.79 -0.27 -0.00 0.00 0.68 0.00 0.00 39.33 41.53 1x49 h ASP 79 CO -0.39 0.79 -0.25 0.40 -1.61 0.00 0.00 179.24 178.18 1x49 h ILE 80 N 1.24 1.35 -0.25 2.25 2.04 0.23 -1.66 117.51 122.71 1x49 h ILE 80 Ca 0.33 -1.49 0.06 0.00 1.00 0.00 0.00 64.86 64.77 1x49 h ILE 80 Cb -0.10 1.94 -0.07 0.00 -0.74 0.00 0.00 36.82 37.85 1x49 h ILE 80 CO -0.07 0.44 -0.25 -0.07 0.00 0.00 0.00 178.15 178.21 1x49 h LEU 81 N 0.07 -0.79 -0.27 1.44 3.38 -1.06 -0.50 115.31 117.58 1x49 h LEU 81 Ca 0.01 0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.09 1x49 h LEU 81 Cb 0.83 0.37 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 1x49 h LEU 81 CO 0.06 -0.28 0.04 -0.78 0.09 0.00 0.00 178.44 177.57 1x49 h ASP 82 N -0.25 0.44 -0.88 -0.43 3.58 -1.47 -2.76 116.42 114.65 1x49 h ASP 82 Ca 0.14 -0.26 0.22 0.00 0.42 0.00 0.00 57.03 57.55 1x49 h ASP 82 Cb 0.47 -0.12 -0.05 0.00 1.72 0.00 0.00 39.33 41.34 1x49 h ASP 82 CO -0.39 0.59 0.60 0.78 -2.88 0.00 0.00 179.24 177.94 1x49 h ASN 83 N 0.27 0.24 -0.08 2.28 4.21 -0.70 0.40 115.58 122.20 1x49 h ASN 83 Ca 0.08 0.03 0.02 0.00 1.21 0.00 0.00 56.30 57.64 1x49 h ASN 83 Cb 0.34 -0.02 -0.00 0.00 -1.12 0.00 0.00 38.32 37.52 1x49 h ASN 83 CO 0.01 0.09 0.08 -0.33 -1.29 0.00 0.00 177.43 175.98 1x49 h GLU 84 N 0.24 0.00 -3.29 0.81 4.39 -0.79 -3.26 114.58 112.67 1x49 h GLU 84 Ca 0.45 0.00 -0.66 0.00 0.34 0.00 0.00 59.36 59.49 1x49 h GLU 84 Cb 1.36 0.00 -0.39 0.00 -0.10 0.00 0.00 28.75 29.62 1x49 h GLU 84 CO -0.11 0.00 -0.44 1.21 -1.16 0.00 0.00 179.01 178.51 1x49 s ASN 85 N -6.25 5.04 0.23 1.42 2.47 0.14 -5.08 114.94 112.91 1x49 s ASN 85 Ca -0.05 -3.46 -0.17 0.00 0.42 0.00 0.00 52.86 49.60 1x49 s ASN 85 Cb 0.16 -1.74 -0.08 0.00 -1.45 0.00 0.00 41.25 38.14 1x49 s ASN 85 CO 0.58 -0.19 0.68 -0.75 -3.72 0.00 0.00 177.10 173.70 1x49 s LYS 86 N -0.93 4.11 0.60 0.43 2.47 -1.23 -4.97 119.74 120.22 1x49 s LYS 86 Ca 0.22 0.71 -0.17 0.00 -1.56 0.00 0.00 55.97 55.17 1x49 s LYS 86 Cb -0.13 -2.78 -0.03 0.00 -1.46 0.00 0.00 37.83 33.43 1x49 s LYS 86 CO -0.10 0.36 1.10 0.54 0.16 0.00 0.00 175.35 177.42 1x49 s VAL 87 N -1.62 3.35 0.25 4.02 0.11 -1.26 -4.91 120.40 120.33 1x49 s VAL 87 Ca 0.44 0.70 -0.10 0.00 -2.93 0.00 0.00 61.98 60.09 1x49 s VAL 87 Cb -0.15 -3.22 0.38 0.00 -1.53 0.00 0.00 36.38 31.86 1x49 s VAL 87 CO 0.20 -0.31 1.49 -0.90 -3.33 0.00 0.00 175.10 172.24 1x49 n ASP 88 N -1.93 -0.42 -4.57 3.54 5.68 -1.26 -2.99 116.55 114.60 1x49 n ASP 88 Ca 0.10 1.65 -0.38 0.00 -0.50 0.00 0.00 54.79 55.66 1x49 n ASP 88 Cb 0.52 -0.47 -0.02 0.00 -1.14 0.00 0.00 41.12 40.01 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1x49 n HIS 90 N 10.01 -3.06 -2.68 0.00 1.44 -1.16 -4.95 115.22 114.83 1x49 n HIS 90 Ca 0.42 -0.52 -0.38 0.00 -2.01 0.00 0.00 57.72 55.24 1x49 n HIS 90 Cb 0.48 -1.41 -0.05 0.00 0.12 0.00 0.00 29.99 29.12 1x49 n HIS 90 CO 0.00 0.00 0.00 -0.08 -2.81 0.00 0.00 176.34 173.45 1x49 s THR 91 N -2.15 3.97 0.08 0.61 -1.32 -1.26 -4.98 115.64 110.59 1x49 s THR 91 Ca 0.61 1.70 -0.27 0.00 -1.21 0.00 0.00 61.69 62.52 1x49 s THR 91 Cb -0.13 -3.97 -0.11 0.00 -1.51 0.00 0.00 72.50 66.78 1x49 s THR 91 CO 0.53 0.19 1.43 0.28 -2.21 0.00 0.00 174.62 174.84 1x49 h SER 92 N 3.24 -1.27 0.00 8.08 0.02 -2.04 -3.48 113.55 118.10 1x49 h SER 92 Ca -0.47 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 1x49 h SER 92 Cb 1.20 0.48 0.00 0.00 0.14 0.00 0.00 62.40 64.22 1x49 h SER 92 CO 0.65 -0.41 0.00 0.61 -1.14 0.00 0.00 176.83 176.54 1x49 n GLY 93 N -1.36 0.69 3.77 -3.77 0.00 -1.26 -5.09 105.19 98.17 1x49 n GLY 93 Ca -0.06 -0.64 -0.38 0.00 0.00 0.00 0.00 46.02 44.93 1x49 n GLY 93 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 94 N -0.40 4.05 -0.29 1.61 0.04 -1.26 -5.04 135.00 133.70 1x49 s PRO 94 Ca 0.00 1.89 -0.16 0.00 0.04 0.00 0.00 61.00 62.77 1x49 s PRO 94 Cb 0.00 -2.69 0.15 0.00 0.04 0.00 0.00 34.50 32.00 1x49 s PRO 94 CO 0.00 -0.34 0.98 0.45 0.04 0.00 0.00 177.00 178.13 1x49 s SER 95 N -1.07 -0.52 -0.24 6.66 0.15 -1.26 -5.12 113.70 112.30 1x49 s SER 95 Ca 0.57 0.80 -0.28 0.00 0.70 0.00 0.00 55.95 57.73 1x49 s SER 95 Cb -0.32 1.35 -0.04 0.00 -1.71 0.00 0.00 66.02 65.30 1x49 s SER 95 CO 0.40 -0.12 2.04 -0.94 1.20 0.00 0.00 173.24 175.82 1x49 s SER 96 N 1.67 5.71 0.00 5.45 1.04 -1.26 -5.34 113.70 120.98 1x49 s SER 96 Ca -0.07 1.74 0.00 0.00 0.48 0.00 0.00 55.95 58.10 1x49 s SER 96 Cb -0.04 -2.52 0.00 0.00 0.10 0.00 0.00 66.02 63.56 1x49 s SER 96 CO -0.16 -1.78 0.00 0.61 0.98 0.00 0.00 173.24 172.89