#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 -0.22 -0.31 1.61 0.01 -1.26 -5.13 113.70 108.40 1x49 s SER 2 Ca 0.00 0.92 -0.13 0.00 1.31 0.00 0.00 55.95 58.06 1x49 s SER 2 Cb 0.00 1.16 -0.03 0.00 0.21 0.00 0.00 66.02 67.36 1x49 s SER 2 CO 0.00 -0.23 0.25 -0.94 0.41 0.00 0.00 173.24 172.73 1x49 s SER 3 N 2.38 6.07 0.00 2.44 1.04 -1.26 -4.95 113.70 119.43 1x49 s SER 3 Ca -0.03 -0.17 0.00 0.00 0.48 0.00 0.00 55.95 56.24 1x49 s SER 3 Cb -0.11 -2.14 0.00 0.00 0.10 0.00 0.00 66.02 63.86 1x49 s SER 3 CO -0.12 -0.17 0.00 0.61 0.98 0.00 0.00 173.24 174.54 1x49 n GLY 4 N 5.03 2.11 3.18 7.32 0.00 -1.26 -5.16 105.19 116.41 1x49 n GLY 4 Ca -0.12 0.24 -0.26 0.00 0.00 0.00 0.00 46.02 45.87 1x49 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x49 s SER 5 N 2.00 2.27 -0.23 1.61 1.04 -1.26 -5.13 113.70 114.00 1x49 s SER 5 Ca 0.00 -0.36 -0.21 0.00 0.48 0.00 0.00 55.95 55.87 1x49 s SER 5 Cb 0.00 -0.39 0.06 0.00 0.10 0.00 0.00 66.02 65.79 1x49 s SER 5 CO 0.00 0.21 0.62 -0.55 0.98 0.00 0.00 173.24 174.50 1x49 s SER 6 N -0.29 -0.67 -0.30 7.02 0.15 -1.26 -5.14 113.70 113.21 1x49 s SER 6 Ca 0.03 1.26 -0.15 0.00 0.70 0.00 0.00 55.95 57.80 1x49 s SER 6 Cb -0.09 1.26 0.18 0.00 -1.71 0.00 0.00 66.02 65.66 1x49 s SER 6 CO 0.00 -0.22 1.15 -0.83 1.20 0.00 0.00 173.24 174.55 1x49 s GLY 7 N 0.50 -0.71 0.36 9.45 0.00 -1.26 -5.18 107.32 110.47 1x49 s GLY 7 Ca -0.01 2.48 0.01 0.00 0.00 0.00 0.00 44.72 47.19 1x49 s GLY 7 CO -0.02 4.14 0.04 1.03 0.00 0.00 0.00 173.10 178.30 1x49 n MET 8 N 5.14 0.92 -2.56 2.90 2.81 -1.26 -5.06 117.12 120.00 1x49 n MET 8 Ca 0.06 -2.73 -0.41 0.00 -1.81 0.00 0.00 57.70 52.81 1x49 n MET 8 Cb 0.58 1.01 0.02 0.00 -0.71 0.00 0.00 33.22 34.11 1x49 n MET 8 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1x49 n ALA 9 N -1.68 6.16 -2.02 3.04 0.00 -1.26 -4.99 120.51 119.75 1x49 n ALA 9 Ca -0.14 -4.55 -0.20 0.00 0.00 0.00 0.00 53.44 48.55 1x49 n ALA 9 Cb 0.48 -2.27 0.07 0.00 0.00 0.00 0.00 19.45 17.73 1x49 n ALA 9 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1x49 s SER 10 N -1.13 5.01 -1.23 0.00 0.15 -1.26 -5.02 113.70 110.22 1x49 s SER 10 Ca 0.41 -0.71 -0.09 0.00 0.70 0.00 0.00 55.95 56.25 1x49 s SER 10 Cb 0.19 0.15 0.20 0.00 -1.71 0.00 0.00 66.02 64.85 1x49 s SER 10 CO -0.12 -1.39 1.71 0.47 1.20 0.00 0.00 173.24 175.11 1x49 n ASP 11 N -2.32 5.37 -4.75 5.45 9.92 -1.26 -5.00 116.55 123.96 1x49 n ASP 11 Ca 0.15 -3.15 -0.41 0.00 -0.53 0.00 0.00 54.79 50.85 1x49 n ASP 11 Cb 0.61 -1.45 -0.04 0.00 -0.64 0.00 0.00 41.12 39.61 1x49 n ASP 11 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 1x49 s THR 12 N -0.10 3.49 -0.13 -3.53 2.01 -1.26 -4.92 115.64 111.19 1x49 s THR 12 Ca 0.38 1.34 0.30 0.00 0.31 0.00 0.00 61.69 64.02 1x49 s THR 12 Cb 0.06 -3.86 0.33 0.00 0.01 0.00 0.00 72.50 69.05 1x49 s THR 12 CO 0.02 0.26 1.88 1.55 -0.69 0.00 0.00 174.62 177.63 1x49 h PRO 13 N 4.63 0.00 0.00 4.92 0.13 -2.04 -3.41 132.00 136.23 1x49 h PRO 13 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1x49 h PRO 13 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1x49 h PRO 13 CO 0.71 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.89 1x49 n GLY 14 N -0.02 -1.92 0.01 1.56 0.00 -1.26 -4.97 105.19 98.58 1x49 n GLY 14 Ca 0.01 0.97 -0.01 0.00 0.00 0.00 0.00 46.02 46.99 1x49 n GLY 14 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1x49 h PHE 15 N 0.00 0.00 -0.43 1.61 3.57 -1.96 -3.34 116.94 116.39 1x49 h PHE 15 Ca 0.00 0.00 0.09 0.00 3.53 0.00 0.00 57.97 61.59 1x49 h PHE 15 Cb 0.00 0.00 -0.09 0.00 2.79 0.00 0.00 35.95 38.65 1x49 h PHE 15 CO 0.00 0.00 -0.23 1.88 -2.23 0.00 0.00 178.31 177.73 1x49 h TYR 16 N -0.15 -0.59 -1.01 0.41 0.05 -1.95 0.80 116.97 114.53 1x49 h TYR 16 Ca 0.00 0.05 0.33 0.00 0.05 0.00 0.00 58.73 59.16 1x49 h TYR 16 Cb 0.07 0.33 -0.15 0.00 1.01 0.00 0.00 36.73 37.98 1x49 h TYR 16 CO -0.03 -0.31 0.57 0.52 -1.05 0.00 0.00 178.16 177.87 1x49 h MET 17 N -0.15 0.30 -0.00 4.88 2.86 -1.84 1.11 114.93 122.09 1x49 h MET 17 Ca 0.20 -0.02 -0.17 0.00 -2.06 0.00 0.00 59.70 57.65 1x49 h MET 17 Cb 0.47 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.04 1x49 h MET 17 CO -0.52 0.20 -0.80 -0.44 1.06 0.00 0.00 176.91 176.41 1x49 h ASP 18 N 0.31 0.10 0.21 1.22 5.19 -1.01 -3.18 116.42 119.25 1x49 h ASP 18 Ca 0.74 -0.08 -0.15 0.00 -0.62 0.00 0.00 57.03 56.92 1x49 h ASP 18 Cb 1.71 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 41.18 1x49 h ASP 18 CO -0.61 0.85 -0.58 0.11 -3.12 0.00 0.00 179.24 175.90 1x49 h LYS 19 N 0.04 0.38 -0.01 3.56 1.57 0.22 -3.06 116.57 119.27 1x49 h LYS 19 Ca -0.02 -0.25 -0.00 0.00 -1.87 0.00 0.00 60.65 58.51 1x49 h LYS 19 Cb 1.40 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 33.75 1x49 h LYS 19 CO 0.11 0.85 0.01 -0.07 -0.57 0.00 0.00 179.45 179.78 1x49 h LEU 20 N 0.29 0.02 0.21 2.94 3.38 -0.66 -2.89 115.31 118.59 1x49 h LEU 20 Ca -0.00 -0.08 0.01 0.00 0.09 0.00 0.00 57.88 57.90 1x49 h LEU 20 Cb 1.10 -0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.81 1x49 h LEU 20 CO 0.10 0.09 -0.34 -1.13 0.09 0.00 0.00 178.44 177.25 1x49 h ASN 21 N -0.06 -0.97 -0.12 -0.43 -0.73 -1.57 0.19 115.58 111.89 1x49 h ASN 21 Ca 0.00 0.10 0.03 0.00 1.87 0.00 0.00 56.30 58.31 1x49 h ASN 21 Cb 0.08 0.35 -0.00 0.00 0.27 0.00 0.00 38.32 39.02 1x49 h ASN 21 CO -0.00 -0.45 0.55 0.11 -0.37 0.00 0.00 177.43 177.27 1x49 h LYS 22 N -0.63 0.00 0.01 6.67 1.57 -1.50 0.67 116.57 123.36 1x49 h LYS 22 Ca 0.01 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.45 1x49 h LYS 22 Cb 0.62 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.87 1x49 h LYS 22 CO -0.14 0.00 -2.05 0.98 -0.57 0.00 0.00 179.45 177.66 1x49 n TYR 23 N -2.94 0.53 0.13 -1.35 4.19 -0.04 -3.22 117.16 114.47 1x49 n TYR 23 Ca 0.01 0.18 -0.00 0.00 3.31 0.00 0.00 57.90 61.40 1x49 n TYR 23 Cb 0.62 -1.10 0.12 0.00 0.49 0.00 0.00 39.34 39.48 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 0.00 0.00 0.00 2.98 0.11 0.31 -1.42 114.38 116.36 1x49 h ARG 24 Ca -0.42 0.00 -0.11 0.00 0.10 0.00 0.00 59.98 59.55 1x49 h ARG 24 Cb 2.11 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 33.18 1x49 h ARG 24 CO 0.05 0.63 -1.11 -0.56 0.10 0.00 0.00 179.97 179.09 1x49 h GLN 25 N 0.00 0.00 0.12 0.08 3.07 -0.98 -0.79 115.11 116.61 1x49 h GLN 25 Ca -0.01 0.00 -0.22 0.00 0.09 0.00 0.00 58.65 58.52 1x49 h GLN 25 Cb 1.26 0.00 0.01 0.00 0.08 0.00 0.00 27.48 28.83 1x49 h GLN 25 CO 0.08 0.24 -1.04 0.00 0.09 0.00 0.00 178.83 178.20 1x49 h MET 26 N 0.00 0.25 0.00 0.06 -0.00 -1.51 -3.35 114.93 110.37 1x49 h MET 26 Ca -0.09 -0.43 -0.17 0.00 -0.00 0.00 0.00 59.70 59.01 1x49 h MET 26 Cb 1.38 0.16 -0.03 0.00 -0.00 0.00 0.00 31.60 33.12 1x49 h MET 26 CO 0.04 1.20 -0.98 0.45 -0.00 0.00 0.00 176.91 177.62 1x49 h HIS 27 N -0.40 0.00 -1.30 -0.10 3.86 -1.42 -3.49 115.15 112.30 1x49 h HIS 27 Ca -0.21 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.00 1x49 h HIS 27 Cb 1.65 0.00 0.00 0.00 1.06 0.00 0.00 27.41 30.12 1x49 h HIS 27 CO 0.17 0.74 0.00 0.41 0.86 0.00 0.00 177.93 180.10 1x49 n GLY 28 N 1.34 0.58 3.60 2.45 0.00 -0.71 -5.07 105.19 107.37 1x49 n GLY 28 Ca -0.03 -0.39 -0.27 0.00 0.00 0.00 0.00 46.02 45.33 1x49 n GLY 28 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1x49 n VAL 29 N -1.00 0.00 -4.02 1.61 0.24 -0.38 -5.03 118.33 109.75 1x49 n VAL 29 Ca 0.00 -2.14 -0.31 0.00 -2.04 0.00 0.00 64.34 59.84 1x49 n VAL 29 Cb 0.37 0.09 -0.15 0.00 -1.47 0.00 0.00 33.84 32.68 1x49 n VAL 29 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1x49 s ALA 30 N -2.78 2.30 -0.17 2.33 0.00 -1.26 -4.76 121.76 117.42 1x49 s ALA 30 Ca 0.22 -1.54 -0.11 0.00 0.00 0.00 0.00 51.96 50.52 1x49 s ALA 30 Cb -0.02 -1.48 -0.05 0.00 0.00 0.00 0.00 23.12 21.57 1x49 s ALA 30 CO 0.14 -1.11 0.20 0.42 0.00 0.00 0.00 175.76 175.41 1x49 s ILE 31 N 1.24 5.38 -0.06 0.00 1.01 -1.25 -3.14 121.20 124.37 1x49 s ILE 31 Ca -0.06 0.34 0.02 0.00 0.00 0.00 0.00 60.65 60.94 1x49 s ILE 31 Cb -0.19 -3.52 0.02 0.00 0.01 0.00 0.00 42.46 38.78 1x49 s ILE 31 CO -0.06 0.46 -0.10 -0.89 0.00 0.00 0.00 174.94 174.35 1x49 s THR 32 N 0.13 0.94 -0.49 2.92 2.01 -0.18 -4.92 115.64 116.05 1x49 s THR 32 Ca 0.12 -0.36 -0.16 0.00 0.31 0.00 0.00 61.69 61.61 1x49 s THR 32 Cb -0.12 -0.89 0.09 0.00 0.01 0.00 0.00 72.50 71.59 1x49 s THR 32 CO 0.01 0.31 0.43 -0.31 -0.69 0.00 0.00 174.62 174.38 1x49 s TYR 33 N 0.78 3.24 0.06 4.92 1.51 -1.26 0.22 117.35 126.81 1x49 s TYR 33 Ca -0.13 -0.99 -0.25 0.00 -1.01 0.00 0.00 57.07 54.69 1x49 s TYR 33 Cb -0.15 -3.33 -0.06 0.00 -0.11 0.00 0.00 41.96 38.31 1x49 s TYR 33 CO 0.02 -0.86 0.77 0.21 -1.11 0.00 0.00 175.55 174.58 1x49 s LYS 34 N 1.68 4.51 -0.24 -0.62 2.20 0.34 -4.94 119.74 122.66 1x49 s LYS 34 Ca 0.04 1.08 -0.19 0.00 -0.36 0.00 0.00 55.97 56.54 1x49 s LYS 34 Cb -0.25 -3.35 -0.03 0.00 -1.51 0.00 0.00 37.83 32.69 1x49 s LYS 34 CO 0.06 0.33 0.56 -2.00 -0.36 0.00 0.00 175.35 173.94 1x49 s GLU 35 N -0.22 4.12 0.60 4.03 2.12 -1.26 -2.45 118.70 125.64 1x49 s GLU 35 Ca 0.38 0.44 0.06 0.00 0.36 0.00 0.00 54.97 56.21 1x49 s GLU 35 Cb -0.21 -3.63 0.09 0.00 0.26 0.00 0.00 34.13 30.64 1x49 s GLU 35 CO 0.23 -0.32 0.83 -0.51 -0.54 0.00 0.00 175.26 174.96 1x49 s LEU 36 N 2.20 3.13 0.00 2.70 1.43 -0.77 -5.04 118.68 122.35 1x49 s LEU 36 Ca 0.24 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.63 1x49 s LEU 36 Cb -0.16 -1.92 0.16 0.00 0.03 0.00 0.00 46.19 44.30 1x49 s LEU 36 CO 0.09 -1.44 0.63 -0.24 0.23 0.00 0.00 176.35 175.62 1x49 n SER 37 N -2.40 -1.33 -4.57 2.29 2.88 -1.26 -4.55 113.62 104.69 1x49 n SER 37 Ca 0.14 -0.94 -0.29 0.00 -1.33 0.00 0.00 58.87 56.46 1x49 n SER 37 Cb 0.61 -0.56 -0.10 0.00 -0.75 0.00 0.00 64.21 63.41 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 1x49 s THR 38 N -2.19 3.30 0.12 2.46 2.01 -1.26 -3.05 115.64 117.03 1x49 s THR 38 Ca 0.40 -1.40 -0.06 0.00 0.31 0.00 0.00 61.69 60.94 1x49 s THR 38 Cb -0.03 -2.57 -0.02 0.00 0.01 0.00 0.00 72.50 69.89 1x49 s THR 38 CO 0.30 0.04 0.17 -0.55 -0.69 0.00 0.00 174.62 173.89 1x49 s SER 39 N -2.41 0.18 0.00 3.53 0.15 -0.63 -4.98 113.70 109.54 1x49 s SER 39 Ca 0.22 -0.89 0.00 0.00 0.70 0.00 0.00 55.95 55.99 1x49 s SER 39 Cb -0.10 0.35 0.00 0.00 -1.71 0.00 0.00 66.02 64.55 1x49 s SER 39 CO 0.14 -0.77 0.00 0.61 1.20 0.00 0.00 173.24 174.42 1x49 n GLY 40 N -0.10 -0.22 3.67 9.45 0.00 -1.26 -1.15 105.19 115.58 1x49 n GLY 40 Ca -0.10 -2.26 -0.29 0.00 0.00 0.00 0.00 46.02 43.37 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 -0.14 0.32 0.11 1.61 0.04 -1.15 -4.95 135.00 130.84 1x49 s PRO 41 Ca 0.00 0.48 -0.14 0.00 0.04 0.00 0.00 61.00 61.38 1x49 s PRO 41 Cb 0.00 -1.73 -0.08 0.00 0.04 0.00 0.00 34.50 32.74 1x49 s PRO 41 CO 0.00 -2.80 1.43 -1.00 0.04 0.00 0.00 177.00 174.67 1x49 h PRO 42 N -1.94 0.75 0.19 0.56 0.13 -2.02 -3.30 132.00 126.37 1x49 h PRO 42 Ca -0.55 -0.40 -0.01 0.00 -0.87 0.00 0.00 66.00 64.17 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 1.02 -0.09 1.12 -0.23 0.00 0.00 178.00 180.40 1x49 h HIS 43 N 0.51 -0.24 -3.59 1.56 2.07 -2.03 -3.41 115.15 110.02 1x49 h HIS 43 Ca 0.05 -0.01 -0.67 0.00 -2.85 0.00 0.00 60.37 56.89 1x49 h HIS 43 Cb 0.88 0.08 -0.27 0.00 2.57 0.00 0.00 27.41 30.67 1x49 h HIS 43 CO 0.07 0.06 -0.64 0.34 -3.07 0.00 0.00 177.93 174.69 1x49 s ASP 44 N -5.21 5.03 -0.17 3.10 2.15 -1.24 -5.09 116.67 115.24 1x49 s ASP 44 Ca -0.15 -0.70 -0.08 0.00 0.43 0.00 0.00 52.55 52.05 1x49 s ASP 44 Cb 0.03 -1.86 -0.04 0.00 -0.30 0.00 0.00 42.92 40.75 1x49 s ASP 44 CO 0.61 -0.18 0.10 -0.13 -0.17 0.00 0.00 175.17 175.40 1x49 s ARG 45 N 1.49 3.93 -0.22 4.34 1.81 -1.25 -2.94 118.95 126.10 1x49 s ARG 45 Ca 0.02 -0.26 -0.06 0.00 -1.72 0.00 0.00 55.73 53.71 1x49 s ARG 45 Cb -0.17 -3.27 -0.03 0.00 -0.45 0.00 0.00 34.95 31.03 1x49 s ARG 45 CO 0.02 0.39 0.04 1.03 -0.68 0.00 0.00 175.30 176.10 1x49 s ARG 46 N 0.07 3.71 -0.18 3.54 1.81 -0.30 -4.78 118.95 122.82 1x49 s ARG 46 Ca 0.07 -0.47 -0.15 0.00 -1.72 0.00 0.00 55.73 53.47 1x49 s ARG 46 Cb -0.12 -3.21 -0.04 0.00 -0.45 0.00 0.00 34.95 31.13 1x49 s ARG 46 CO -0.00 -0.01 0.36 -0.06 -0.68 0.00 0.00 175.30 174.91 1x49 s PHE 47 N 1.12 3.42 -0.12 -0.53 0.08 -0.96 -1.60 117.98 119.38 1x49 s PHE 47 Ca 0.04 0.63 -0.07 0.00 0.12 0.00 0.00 56.93 57.64 1x49 s PHE 47 Cb -0.14 -2.46 -0.04 0.00 -0.57 0.00 0.00 43.02 39.81 1x49 s PHE 47 CO 0.03 0.09 0.14 0.99 -0.10 0.00 0.00 175.22 176.37 1x49 s THR 48 N 0.95 5.47 0.09 0.64 2.01 -1.17 -1.68 115.64 121.95 1x49 s THR 48 Ca 0.19 0.20 -0.01 0.00 0.31 0.00 0.00 61.69 62.38 1x49 s THR 48 Cb -0.14 -3.39 -0.04 0.00 0.01 0.00 0.00 72.50 68.94 1x49 s THR 48 CO 0.07 0.61 0.00 -0.36 -0.69 0.00 0.00 174.62 174.25 1x49 s PHE 49 N -0.96 0.71 -0.07 4.92 0.40 -0.28 -1.84 117.98 120.86 1x49 s PHE 49 Ca 0.15 -1.13 -0.15 0.00 -0.60 0.00 0.00 56.93 55.19 1x49 s PHE 49 Cb -0.12 -0.45 0.03 0.00 0.51 0.00 0.00 43.02 43.00 1x49 s PHE 49 CO 0.04 -0.42 0.36 1.14 0.70 0.00 0.00 175.22 177.04 1x49 s GLN 50 N -3.97 0.61 0.15 0.44 -2.07 -1.03 0.15 119.66 113.95 1x49 s GLN 50 Ca 0.15 0.11 0.05 0.00 -1.82 0.00 0.00 55.36 53.85 1x49 s GLN 50 Cb 0.08 0.28 -0.04 0.00 -1.09 0.00 0.00 33.01 32.24 1x49 s GLN 50 CO -0.04 -0.14 0.10 0.08 -1.32 0.00 0.00 175.29 173.96 1x49 s VAL 51 N -0.75 4.35 -0.21 3.63 1.01 -1.26 -0.51 120.40 126.67 1x49 s VAL 51 Ca -0.08 -1.09 -0.01 0.00 0.00 0.00 0.00 61.98 60.79 1x49 s VAL 51 Cb -0.04 -3.19 0.06 0.00 0.00 0.00 0.00 36.38 33.21 1x49 s VAL 51 CO 0.03 -0.07 0.00 -0.76 0.00 0.00 0.00 175.10 174.30 1x49 s LEU 52 N -2.96 1.70 -0.18 3.92 1.02 0.13 -2.56 118.68 119.75 1x49 s LEU 52 Ca 0.30 -0.94 -0.02 0.00 0.02 0.00 0.00 54.13 53.49 1x49 s LEU 52 Cb -0.10 -0.82 -0.00 0.00 0.02 0.00 0.00 46.19 45.29 1x49 s LEU 52 CO 0.22 -0.28 -0.11 -0.63 0.02 0.00 0.00 176.35 175.58 1x49 s ILE 53 N 1.68 2.96 -1.10 -0.59 1.01 -1.16 -1.01 121.20 123.00 1x49 s ILE 53 Ca -0.03 -0.65 -0.05 0.00 0.00 0.00 0.00 60.65 59.92 1x49 s ILE 53 Cb -0.18 -2.30 0.01 0.00 0.01 0.00 0.00 42.46 40.00 1x49 s ILE 53 CO -0.07 0.48 0.95 -0.67 0.00 0.00 0.00 174.94 175.63 1x49 n ASP 54 N 4.38 -4.66 -1.85 3.58 2.03 -1.19 -1.91 116.55 116.93 1x49 n ASP 54 Ca -0.19 -0.47 -0.19 0.00 0.52 0.00 0.00 54.79 54.46 1x49 n ASP 54 Cb 0.51 -4.33 -0.04 0.00 -0.72 0.00 0.00 41.12 36.55 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 -4.10 -1.42 -4.10 -0.67 1.02 -1.26 -4.98 120.64 105.13 1x49 n GLU 55 Ca -0.06 1.03 -0.35 0.00 -0.02 0.00 0.00 57.16 57.75 1x49 n GLU 55 Cb 0.58 -5.47 -0.07 0.00 -0.02 0.00 0.00 31.44 26.46 1x49 n GLU 55 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1x49 s LYS 56 N -4.36 3.19 -0.48 3.49 2.20 -0.80 -5.08 119.74 117.90 1x49 s LYS 56 Ca 0.00 -0.33 -0.16 0.00 -0.36 0.00 0.00 55.97 55.12 1x49 s LYS 56 Cb 0.00 -2.96 0.07 0.00 -1.51 0.00 0.00 37.83 33.42 1x49 s LYS 56 CO 0.00 0.71 0.45 -1.21 -0.36 0.00 0.00 175.35 174.94 1x49 s GLU 57 N -1.24 3.01 0.50 4.03 2.02 -1.26 -2.98 118.70 122.78 1x49 s GLU 57 Ca 0.17 -1.23 -0.09 0.00 0.02 0.00 0.00 54.97 53.85 1x49 s GLU 57 Cb -0.12 -4.12 -0.05 0.00 0.10 0.00 0.00 34.13 29.94 1x49 s GLU 57 CO 0.07 -1.07 0.85 -0.06 0.02 0.00 0.00 175.26 175.07 1x49 s PHE 58 N 1.89 3.55 -0.42 1.61 0.40 -1.06 -4.99 117.98 118.95 1x49 s PHE 58 Ca 0.07 1.03 -0.28 0.00 -0.60 0.00 0.00 56.93 57.15 1x49 s PHE 58 Cb -0.23 -2.47 -0.01 0.00 0.51 0.00 0.00 43.02 40.82 1x49 s PHE 58 CO 0.08 -0.34 1.74 -1.25 0.70 0.00 0.00 175.22 176.15 1x49 s PRO 59 N -4.57 3.19 0.98 0.24 0.04 -1.26 -4.62 135.00 128.99 1x49 s PRO 59 Ca 0.51 1.11 -0.17 0.00 0.04 0.00 0.00 61.00 62.49 1x49 s PRO 59 Cb -0.10 -4.22 0.04 0.00 0.04 0.00 0.00 34.50 30.26 1x49 s PRO 59 CO 0.43 -2.04 -0.29 -0.85 0.04 0.00 0.00 177.00 174.29 1x49 n GLU 60 N 8.57 -1.24 -3.73 4.56 0.00 -1.26 -4.83 120.64 122.70 1x49 n GLU 60 Ca 0.21 -0.36 -0.10 0.00 0.00 0.00 0.00 57.16 56.91 1x49 n GLU 60 Cb 0.48 -1.36 -0.06 0.00 0.00 0.00 0.00 31.44 30.50 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 -2.09 -0.64 0.11 -1.84 0.00 0.12 -4.85 121.76 112.58 1x49 s ALA 61 Ca 0.37 -0.23 -0.00 0.00 0.00 0.00 0.00 51.96 52.10 1x49 s ALA 61 Cb -0.03 0.54 -0.04 0.00 0.00 0.00 0.00 23.12 23.60 1x49 s ALA 61 CO 0.47 -0.55 0.27 0.15 0.00 0.00 0.00 175.76 176.10 1x49 s LYS 62 N -3.57 3.47 -0.24 0.00 1.02 -1.26 -1.13 119.74 118.03 1x49 s LYS 62 Ca 0.02 -0.42 -0.17 0.00 0.02 0.00 0.00 55.97 55.41 1x49 s LYS 62 Cb 0.02 -2.97 0.07 0.00 -0.52 0.00 0.00 37.83 34.43 1x49 s LYS 62 CO -0.10 0.54 0.62 0.20 -0.92 0.00 0.00 175.35 175.69 1x49 s GLY 63 N -2.78 -0.52 0.19 -3.33 0.00 -0.68 -4.52 107.32 95.70 1x49 s GLY 63 Ca 0.36 2.01 -0.22 0.00 0.00 0.00 0.00 44.72 46.87 1x49 s GLY 63 CO 0.28 1.93 1.48 0.54 0.00 0.00 0.00 173.10 177.33 1x49 n ARG 64 N 3.67 -0.30 -4.29 2.90 1.74 -1.26 -2.26 116.66 116.86 1x49 n ARG 64 Ca -0.18 1.46 -0.23 0.00 -0.77 0.00 0.00 57.85 58.13 1x49 n ARG 64 Cb 0.57 -2.17 -0.07 0.00 -1.02 0.00 0.00 32.46 29.77 1x49 n ARG 64 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1x49 s SER 65 N -5.40 4.46 0.31 0.55 1.04 -1.26 -4.35 113.70 109.06 1x49 s SER 65 Ca -0.13 -0.71 0.04 0.00 0.48 0.00 0.00 55.95 55.63 1x49 s SER 65 Cb 0.16 -0.77 0.82 0.00 0.10 0.00 0.00 66.02 66.32 1x49 s SER 65 CO 0.65 -0.04 1.58 0.11 0.98 0.00 0.00 173.24 176.51 1x49 h LYS 66 N 1.87 0.02 0.23 4.02 1.79 -1.90 0.15 116.57 122.75 1x49 h LYS 66 Ca -0.44 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.02 1x49 h LYS 66 Cb 1.25 -0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 1x49 h LYS 66 CO 0.61 0.01 -0.11 0.37 -1.08 0.00 0.00 179.45 179.25 1x49 h GLN 67 N 0.02 -0.29 -1.29 3.15 4.15 -1.95 -2.74 115.11 116.16 1x49 h GLN 67 Ca 0.62 0.02 0.38 0.00 0.77 0.00 0.00 58.65 60.45 1x49 h GLN 67 Cb 1.34 0.07 -0.10 0.00 0.21 0.00 0.00 27.48 29.00 1x49 h GLN 67 CO -0.89 0.04 0.86 1.49 -1.93 0.00 0.00 178.83 178.40 1x49 h GLU 68 N -0.67 0.14 -0.04 1.69 4.57 -1.07 0.30 114.58 119.50 1x49 h GLU 68 Ca -0.03 -0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 58.10 1x49 h GLU 68 Cb 0.47 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.03 1x49 h GLU 68 CO 0.05 0.09 -0.14 0.00 -1.18 0.00 0.00 179.01 177.83 1x49 h ALA 69 N 1.51 0.08 -0.44 2.92 0.00 -1.10 -2.60 119.26 119.61 1x49 h ALA 69 Ca 0.72 -0.37 0.06 0.00 0.00 0.00 0.00 54.91 55.33 1x49 h ALA 69 Cb 2.34 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 20.07 1x49 h ALA 69 CO -0.26 -0.01 0.13 0.00 0.00 0.00 0.00 179.25 179.11 1x49 h ARG 70 N -0.37 0.27 -0.71 0.00 3.08 -0.16 -0.01 114.38 116.48 1x49 h ARG 70 Ca -0.01 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1x49 h ARG 70 Cb 0.77 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.72 1x49 h ARG 70 CO 0.03 0.18 0.41 -0.97 -1.07 0.00 0.00 179.97 178.54 1x49 h ASN 71 N 0.28 0.87 0.60 7.04 -1.24 -1.30 -2.13 115.58 119.70 1x49 h ASN 71 Ca 0.21 -0.08 -0.03 0.00 0.71 0.00 0.00 56.30 57.11 1x49 h ASN 71 Cb 0.24 -0.22 0.01 0.00 0.73 0.00 0.00 38.32 39.07 1x49 h ASN 71 CO -0.25 0.70 -0.29 0.00 -1.29 0.00 0.00 177.43 176.31 1x49 h ALA 72 N 1.21 -0.81 -0.93 1.57 0.00 -0.95 -2.02 119.26 117.32 1x49 h ALA 72 Ca 0.25 -0.19 0.22 0.00 0.00 0.00 0.00 54.91 55.19 1x49 h ALA 72 Cb 0.01 0.31 -0.07 0.00 0.00 0.00 0.00 17.79 18.04 1x49 h ALA 72 CO -0.04 -0.92 0.61 0.00 0.00 0.00 0.00 179.25 178.90 1x49 h ALA 73 N -0.53 2.22 -0.04 0.00 0.00 -0.95 0.32 119.26 120.28 1x49 h ALA 73 Ca -0.08 0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.74 1x49 h ALA 73 Cb 0.65 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1x49 h ALA 73 CO 0.14 -0.52 -0.50 0.00 0.00 0.00 0.00 179.25 178.37 1x49 h ALA 74 N 1.61 1.09 -0.18 0.00 0.00 -1.08 -3.03 119.26 117.67 1x49 h ALA 74 Ca 0.49 -0.46 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1x49 h ALA 74 Cb 1.24 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.92 1x49 h ALA 74 CO -0.20 0.64 0.02 -0.22 0.00 0.00 0.00 179.25 179.50 1x49 h LYS 75 N 0.09 0.09 -0.60 0.00 3.64 0.38 0.65 116.57 120.82 1x49 h LYS 75 Ca 0.00 -0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.33 1x49 h LYS 75 Cb 0.91 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.68 1x49 h LYS 75 CO 0.07 0.06 0.17 -0.07 -2.27 0.00 0.00 179.45 177.41 1x49 h LEU 76 N 0.09 0.84 0.74 5.20 3.38 -1.51 -2.11 115.31 121.95 1x49 h LEU 76 Ca 0.08 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 1x49 h LEU 76 Cb 0.09 -0.22 0.01 0.00 0.09 0.00 0.00 40.66 40.62 1x49 h LEU 76 CO -0.12 0.80 -0.35 0.00 0.09 0.00 0.00 178.44 178.86 1x49 h ALA 77 N 1.31 -0.99 -0.95 1.53 0.00 -1.30 -2.76 119.26 116.10 1x49 h ALA 77 Ca 0.20 -0.22 0.21 0.00 0.00 0.00 0.00 54.91 55.10 1x49 h ALA 77 Cb 0.27 0.38 -0.08 0.00 0.00 0.00 0.00 17.79 18.37 1x49 h ALA 77 CO -0.01 -0.94 0.62 0.28 0.00 0.00 0.00 179.25 179.20 1x49 h VAL 78 N -1.23 0.65 -0.90 0.00 2.07 -0.87 0.15 116.25 116.12 1x49 h VAL 78 Ca -0.10 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 1x49 h VAL 78 Cb 0.77 0.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 1x49 h VAL 78 CO 0.17 0.08 0.50 -0.78 0.02 0.00 0.00 177.57 177.56 1x49 h ASP 79 N 0.45 1.12 0.08 0.57 1.82 -1.28 -2.67 116.42 116.52 1x49 h ASP 79 Ca 0.51 -0.10 -0.00 0.00 -0.39 0.00 0.00 57.03 57.05 1x49 h ASP 79 Cb 1.21 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 40.93 1x49 h ASP 79 CO -0.22 0.90 -0.04 0.40 -1.61 0.00 0.00 179.24 178.67 1x49 h ILE 80 N 1.26 1.18 -0.79 2.25 2.04 -0.46 -3.33 117.51 119.65 1x49 h ILE 80 Ca 0.32 -1.35 0.10 0.00 1.00 0.00 0.00 64.86 64.93 1x49 h ILE 80 Cb 0.02 1.99 -0.12 0.00 -0.74 0.00 0.00 36.82 37.97 1x49 h ILE 80 CO -0.05 0.31 -0.47 -0.07 0.00 0.00 0.00 178.15 177.87 1x49 h LEU 81 N -0.77 -1.67 -1.26 1.44 3.38 -1.15 0.69 115.31 115.96 1x49 h LEU 81 Ca -0.01 0.29 0.41 0.00 0.09 0.00 0.00 57.88 58.65 1x49 h LEU 81 Cb 0.59 0.78 -0.09 0.00 0.09 0.00 0.00 40.66 42.03 1x49 h LEU 81 CO 0.02 -0.30 0.85 -0.67 0.09 0.00 0.00 178.44 178.43 1x49 n ASP 82 N -5.38 0.11 -0.08 -0.43 2.03 -1.01 0.20 116.55 111.99 1x49 n ASP 82 Ca 0.04 0.99 -0.06 0.00 0.52 0.00 0.00 54.79 56.28 1x49 n ASP 82 Cb 0.34 -0.49 -0.15 0.00 -0.72 0.00 0.00 41.12 40.10 1x49 n ASP 82 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1x49 n ASN 83 N -4.02 0.51 -3.22 1.67 2.85 0.19 -4.99 115.26 108.24 1x49 n ASN 83 Ca 0.33 0.00 -0.23 0.00 -0.11 0.00 0.00 54.58 54.57 1x49 n ASN 83 Cb 1.37 1.10 0.01 0.00 1.24 0.00 0.00 39.78 43.50 1x49 n ASN 83 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1x49 n GLU 84 N -2.60 -3.98 -3.88 1.20 -0.58 0.54 -1.11 120.64 110.23 1x49 n GLU 84 Ca -0.26 0.64 -0.28 0.00 -0.42 0.00 0.00 57.16 56.85 1x49 n GLU 84 Cb 1.00 -5.41 0.02 0.00 -0.57 0.00 0.00 31.44 26.48 1x49 n GLU 84 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1x49 n ASN 85 N -2.38 -3.47 -4.24 1.62 2.85 -1.26 -4.93 115.26 103.46 1x49 n ASN 85 Ca -0.05 -0.82 -0.43 0.00 -0.11 0.00 0.00 54.58 53.17 1x49 n ASN 85 Cb 0.57 -3.80 -0.06 0.00 1.24 0.00 0.00 39.78 37.74 1x49 n ASN 85 CO 0.00 0.00 0.00 -0.75 -2.11 0.00 0.00 177.26 174.40 1x49 s LYS 86 N -6.48 2.95 0.54 1.20 2.20 -0.26 -5.06 119.74 114.82 1x49 s LYS 86 Ca 0.45 -2.15 -0.21 0.00 -0.36 0.00 0.00 55.97 53.71 1x49 s LYS 86 Cb -0.23 -4.11 -0.06 0.00 -1.51 0.00 0.00 37.83 31.92 1x49 s LYS 86 CO 0.84 -1.24 1.19 1.33 -0.36 0.00 0.00 175.35 177.11 1x49 n VAL 87 N 4.36 3.58 -2.81 4.02 0.24 -1.26 -4.89 118.33 121.57 1x49 n VAL 87 Ca 0.02 -0.50 -0.43 0.00 -2.04 0.00 0.00 64.34 61.38 1x49 n VAL 87 Cb 0.42 -1.44 -0.01 0.00 -1.47 0.00 0.00 33.84 31.34 1x49 n VAL 87 CO 0.00 0.00 0.00 1.51 -2.14 0.00 0.00 176.83 176.20 1x49 s ASP 88 N -0.98 6.88 -0.07 -1.34 1.47 -1.26 -4.91 116.67 116.46 1x49 s ASP 88 Ca 0.71 -2.53 -0.28 0.00 1.18 0.00 0.00 52.55 51.64 1x49 s ASP 88 Cb -0.44 -2.47 0.06 0.00 -0.34 0.00 0.00 42.92 39.74 1x49 s ASP 88 CO 0.50 -0.99 0.63 0.00 0.68 0.00 0.00 175.17 175.98 1x49 s HIS 90 N -1.01 2.94 -0.19 0.00 3.76 -1.26 -5.00 115.29 114.54 1x49 s HIS 90 Ca -0.10 -1.19 -0.08 0.00 -0.15 0.00 0.00 55.06 53.53 1x49 s HIS 90 Cb -0.01 -4.38 -0.04 0.00 1.11 0.00 0.00 32.58 29.25 1x49 s HIS 90 CO 0.08 -1.61 0.09 0.95 -0.85 0.00 0.00 174.74 173.40 1x49 s THR 91 N 3.35 5.05 0.01 1.30 -4.23 -1.26 -5.07 115.64 114.78 1x49 s THR 91 Ca 0.35 0.06 -0.30 0.00 -1.18 0.00 0.00 61.69 60.62 1x49 s THR 91 Cb -0.04 -3.29 -0.04 0.00 1.34 0.00 0.00 72.50 70.47 1x49 s THR 91 CO -0.08 0.46 1.15 -0.44 -0.54 0.00 0.00 174.62 175.16 1x49 s SER 92 N 0.32 7.13 0.00 3.99 0.01 -1.26 -4.96 113.70 118.93 1x49 s SER 92 Ca 0.05 1.86 0.00 0.00 1.31 0.00 0.00 55.95 59.18 1x49 s SER 92 Cb -0.12 -2.57 0.00 0.00 0.21 0.00 0.00 66.02 63.54 1x49 s SER 92 CO -0.01 -0.46 0.00 0.61 0.41 0.00 0.00 173.24 173.79 1x49 n GLY 93 N 3.20 2.13 3.71 3.44 0.00 -1.26 -5.17 105.19 111.23 1x49 n GLY 93 Ca 0.09 -0.63 -0.29 0.00 0.00 0.00 0.00 46.02 45.18 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 1.18 1.01 -0.18 1.61 0.04 -1.26 -5.03 135.00 132.39 1x49 s PRO 94 Ca 0.00 0.73 -0.08 0.00 0.04 0.00 0.00 61.00 61.69 1x49 s PRO 94 Cb 0.00 -1.79 -0.08 0.00 0.04 0.00 0.00 34.50 32.67 1x49 s PRO 94 CO 0.00 -2.38 -0.22 0.45 0.04 0.00 0.00 177.00 174.88 1x49 n SER 95 N -3.97 1.38 -4.28 6.66 2.88 -1.26 -5.00 113.62 110.03 1x49 n SER 95 Ca 0.06 0.19 -0.38 0.00 -1.33 0.00 0.00 58.87 57.42 1x49 n SER 95 Cb 0.56 -0.50 -0.04 0.00 -0.75 0.00 0.00 64.21 63.49 1x49 n SER 95 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1x49 n SER 96 N -3.72 -3.04 0.00 -3.46 3.41 -1.26 -5.34 113.62 100.22 1x49 n SER 96 Ca -0.34 -1.05 0.00 0.00 -0.26 0.00 0.00 58.87 57.22 1x49 n SER 96 Cb 0.75 -2.51 0.00 0.00 -0.26 0.00 0.00 64.21 62.20 1x49 n SER 96 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49