#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x49 h SER 2 N 0.00 0.14 -2.90 1.61 0.02 -2.10 -3.45 113.55 106.87 1x49 h SER 2 Ca 0.00 -0.79 -0.55 0.00 -0.84 0.00 0.00 61.79 59.61 1x49 h SER 2 Cb 0.00 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 1x49 h SER 2 CO 0.00 1.36 0.85 -0.55 -1.14 0.00 0.00 176.83 177.35 1x49 s SER 3 N -6.71 6.86 0.00 3.07 0.15 -1.26 -4.95 113.70 110.86 1x49 s SER 3 Ca -0.22 2.08 0.00 0.00 0.70 0.00 0.00 55.95 58.51 1x49 s SER 3 Cb 0.02 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.78 1x49 s SER 3 CO 0.69 -0.73 0.00 0.61 1.20 0.00 0.00 173.24 175.01 1x49 n GLY 4 N 3.66 1.10 3.55 9.45 0.00 -1.26 -4.97 105.19 116.72 1x49 n GLY 4 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 1x49 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1x49 n SER 5 N 0.00 2.16 -3.70 1.61 3.41 -1.26 -4.86 113.62 110.98 1x49 n SER 5 Ca 0.00 -0.67 -0.28 0.00 -0.26 0.00 0.00 58.87 57.66 1x49 n SER 5 Cb 0.00 -1.58 -0.12 0.00 -0.26 0.00 0.00 64.21 62.25 1x49 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1x49 s SER 6 N 11.91 3.48 -1.54 4.04 1.04 -1.26 -4.86 113.70 126.51 1x49 s SER 6 Ca 0.98 -3.16 -0.14 0.00 0.48 0.00 0.00 55.95 54.12 1x49 s SER 6 Cb -0.20 -1.09 0.09 0.00 0.10 0.00 0.00 66.02 64.92 1x49 s SER 6 CO 0.24 -0.18 0.96 0.61 0.98 0.00 0.00 173.24 175.85 1x49 n GLY 7 N 2.83 -0.48 4.07 7.32 0.00 -1.26 -1.68 105.19 115.98 1x49 n GLY 7 Ca 0.18 0.19 -0.34 0.00 0.00 0.00 0.00 46.02 46.04 1x49 n GLY 7 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1x49 n MET 8 N -4.65 -0.79 -3.52 1.61 -0.00 -1.26 -4.85 117.12 103.65 1x49 n MET 8 Ca 0.03 0.11 0.00 0.00 -0.00 0.00 0.00 57.70 57.85 1x49 n MET 8 Cb 0.53 -3.81 -0.04 0.00 -0.00 0.00 0.00 33.22 29.90 1x49 n MET 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1x49 s ALA 9 N -3.13 -2.24 0.18 3.17 0.00 -0.68 -5.17 121.76 113.89 1x49 s ALA 9 Ca 0.58 2.20 0.09 0.00 0.00 0.00 0.00 51.96 54.83 1x49 s ALA 9 Cb -0.34 -1.90 -0.04 0.00 0.00 0.00 0.00 23.12 20.84 1x49 s ALA 9 CO 0.86 -1.00 -0.07 -1.12 0.00 0.00 0.00 175.76 174.44 1x49 s SER 10 N 2.81 4.40 -0.87 0.00 0.01 -1.26 -4.75 113.70 114.03 1x49 s SER 10 Ca -0.02 -0.54 -0.06 0.00 1.31 0.00 0.00 55.95 56.65 1x49 s SER 10 Cb -0.11 -0.80 0.22 0.00 0.21 0.00 0.00 66.02 65.54 1x49 s SER 10 CO -0.19 0.09 0.77 -1.81 0.41 0.00 0.00 173.24 172.51 1x49 s ASP 11 N -2.91 6.22 -0.05 2.44 1.01 -1.26 -5.04 116.67 117.08 1x49 s ASP 11 Ca 0.26 -3.33 0.04 0.00 0.71 0.00 0.00 52.55 50.23 1x49 s ASP 11 Cb -0.09 -2.01 -0.02 0.00 1.01 0.00 0.00 42.92 41.81 1x49 s ASP 11 CO 0.16 -0.31 -0.16 -0.89 0.21 0.00 0.00 175.17 174.18 1x49 s THR 12 N -0.78 2.92 -1.19 -1.27 2.01 -1.26 -5.04 115.64 111.02 1x49 s THR 12 Ca 0.24 -0.77 -0.23 0.00 0.31 0.00 0.00 61.69 61.24 1x49 s THR 12 Cb -0.11 -2.14 -0.09 0.00 0.01 0.00 0.00 72.50 70.17 1x49 s THR 12 CO -0.09 0.58 1.93 -0.81 -0.69 0.00 0.00 174.62 175.55 1x49 n PRO 13 N 2.45 1.61 -1.63 4.92 -0.04 -1.26 -3.84 135.00 137.21 1x49 n PRO 13 Ca -0.17 -2.48 -0.00 0.00 -0.04 0.00 0.00 63.50 60.81 1x49 n PRO 13 Cb 0.52 -3.73 0.00 0.00 -0.04 0.00 0.00 33.50 30.25 1x49 n PRO 13 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x49 n GLY 14 N 5.78 -0.09 0.06 0.55 0.00 -1.26 -4.97 105.19 105.26 1x49 n GLY 14 Ca 0.45 -0.16 -0.13 0.00 0.00 0.00 0.00 46.02 46.18 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 0.01 0.06 0.92 1.61 3.57 -1.97 -3.13 116.94 118.00 1x49 h PHE 15 Ca -0.01 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.43 1x49 h PHE 15 Cb 1.01 -0.01 0.01 0.00 2.79 0.00 0.00 35.95 39.74 1x49 h PHE 15 CO 0.02 0.43 -0.44 1.88 -2.23 0.00 0.00 178.31 177.97 1x49 h TYR 16 N -0.33 -1.15 -0.88 0.41 0.05 -1.94 -2.72 116.97 110.42 1x49 h TYR 16 Ca 0.01 -0.03 0.36 0.00 0.05 0.00 0.00 58.73 59.12 1x49 h TYR 16 Cb 0.42 0.38 -0.16 0.00 1.01 0.00 0.00 36.73 38.38 1x49 h TYR 16 CO 0.06 -0.71 0.44 -1.33 -1.05 0.00 0.00 178.16 175.57 1x49 n MET 17 N -5.61 -0.05 -0.14 4.88 2.81 -1.25 0.21 117.12 117.96 1x49 n MET 17 Ca -0.16 1.22 -0.11 0.00 -1.81 0.00 0.00 57.70 56.85 1x49 n MET 17 Cb 0.49 -2.17 -0.01 0.00 -0.71 0.00 0.00 33.22 30.82 1x49 n MET 17 CO 0.00 0.00 0.00 -0.44 1.51 0.00 0.00 175.97 177.04 1x49 h ASP 18 N 0.00 0.74 -0.72 7.83 5.19 -1.43 -2.89 116.42 125.14 1x49 h ASP 18 Ca 0.73 -0.33 0.05 0.00 -0.62 0.00 0.00 57.03 56.86 1x49 h ASP 18 Cb 1.92 -0.20 -0.04 0.00 0.18 0.00 0.00 39.33 41.18 1x49 h ASP 18 CO -0.69 0.89 0.47 0.11 -3.12 0.00 0.00 179.24 176.91 1x49 h LYS 19 N 0.58 0.79 0.77 3.56 1.57 0.28 -1.88 116.57 122.23 1x49 h LYS 19 Ca 0.11 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.81 1x49 h LYS 19 Cb 0.53 -0.18 0.01 0.00 0.08 0.00 0.00 32.23 32.67 1x49 h LYS 19 CO 0.03 0.52 -0.37 -0.07 -0.57 0.00 0.00 179.45 178.99 1x49 h LEU 20 N 0.81 -0.88 -0.61 2.94 3.38 -1.14 -2.49 115.31 117.33 1x49 h LEU 20 Ca 0.30 0.03 0.12 0.00 0.09 0.00 0.00 57.88 58.42 1x49 h LEU 20 Cb 0.16 0.23 -0.09 0.00 0.09 0.00 0.00 40.66 41.04 1x49 h LEU 20 CO -0.09 -0.63 0.07 -1.13 0.09 0.00 0.00 178.44 176.75 1x49 h ASN 21 N -1.04 -0.12 -0.10 -0.43 -0.73 -1.43 0.53 115.58 112.27 1x49 h ASN 21 Ca -0.11 0.13 0.03 0.00 1.87 0.00 0.00 56.30 58.22 1x49 h ASN 21 Cb 0.79 0.20 -0.00 0.00 0.27 0.00 0.00 38.32 39.58 1x49 h ASN 21 CO 0.17 -0.05 0.27 0.11 -0.37 0.00 0.00 177.43 177.56 1x49 h LYS 22 N 0.19 0.00 0.06 6.67 1.57 -1.27 0.16 116.57 123.95 1x49 h LYS 22 Ca 0.32 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.73 1x49 h LYS 22 Cb 0.50 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.77 1x49 h LYS 22 CO -0.46 0.00 -2.21 0.98 -0.57 0.00 0.00 179.45 177.20 1x49 n TYR 23 N -3.25 0.64 -0.07 -1.35 4.19 0.16 -3.48 117.16 114.00 1x49 n TYR 23 Ca 0.00 0.15 -0.01 0.00 3.31 0.00 0.00 57.90 61.34 1x49 n TYR 23 Cb 0.35 -1.09 0.25 0.00 0.49 0.00 0.00 39.34 39.34 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 0.57 0.16 114.38 118.92 1x49 h ARG 24 Ca -0.49 -0.14 0.00 0.00 0.10 0.00 0.00 59.98 59.45 1x49 h ARG 24 Cb 1.99 -0.10 0.00 0.00 1.11 0.00 0.00 29.97 32.96 1x49 h ARG 24 CO 0.01 0.64 -0.21 -0.56 0.10 0.00 0.00 179.97 179.95 1x49 h GLN 25 N 0.66 0.00 0.00 0.08 3.07 -1.21 -1.88 115.11 115.83 1x49 h GLN 25 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.89 1x49 h GLN 25 Cb 0.29 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.85 1x49 h GLN 25 CO 0.00 0.00 -0.34 1.98 0.09 0.00 0.00 178.83 180.57 1x49 h MET 26 N 0.00 0.00 -0.21 0.06 4.05 -1.39 -3.41 114.93 114.03 1x49 h MET 26 Ca 0.00 0.00 -0.06 0.00 -0.28 0.00 0.00 59.70 59.36 1x49 h MET 26 Cb 0.83 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.62 1x49 h MET 26 CO 0.00 0.00 -0.11 0.45 0.23 0.00 0.00 176.91 177.48 1x49 h HIS 27 N -0.76 0.51 0.00 1.39 3.86 -0.88 -3.48 115.15 115.79 1x49 h HIS 27 Ca 0.00 -0.13 0.00 0.00 -1.16 0.00 0.00 60.37 59.08 1x49 h HIS 27 Cb 0.34 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.69 1x49 h HIS 27 CO -0.14 0.73 0.00 0.41 0.86 0.00 0.00 177.93 179.79 1x49 n GLY 28 N -0.00 0.78 3.65 2.45 0.00 -0.78 -5.08 105.19 106.20 1x49 n GLY 28 Ca -0.05 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.51 2.37 -0.28 1.61 -7.23 -0.78 -5.04 120.40 110.53 1x49 s VAL 29 Ca 0.00 -1.93 -0.06 0.00 -1.81 0.00 0.00 61.98 58.18 1x49 s VAL 29 Cb 0.00 -2.88 0.01 0.00 0.56 0.00 0.00 36.38 34.07 1x49 s VAL 29 CO 0.00 -0.10 0.05 0.00 -0.31 0.00 0.00 175.10 174.73 1x49 s ALA 30 N -2.59 3.00 -0.21 1.32 0.00 -1.26 -4.68 121.76 117.34 1x49 s ALA 30 Ca 0.36 -1.41 -0.08 0.00 0.00 0.00 0.00 51.96 50.83 1x49 s ALA 30 Cb 0.03 -2.04 -0.04 0.00 0.00 0.00 0.00 23.12 21.07 1x49 s ALA 30 CO 0.20 -0.84 0.09 0.42 0.00 0.00 0.00 175.76 175.63 1x49 s ILE 31 N 1.48 4.91 -0.05 0.00 1.01 -1.25 -2.48 121.20 124.82 1x49 s ILE 31 Ca 0.03 0.02 0.03 0.00 0.00 0.00 0.00 60.65 60.72 1x49 s ILE 31 Cb -0.17 -3.25 0.01 0.00 0.01 0.00 0.00 42.46 39.06 1x49 s ILE 31 CO 0.01 0.41 -0.13 -0.89 0.00 0.00 0.00 174.94 174.34 1x49 s THR 32 N 0.73 1.15 -0.47 2.92 2.01 -0.11 -4.91 115.64 116.96 1x49 s THR 32 Ca 0.05 -0.52 -0.13 0.00 0.31 0.00 0.00 61.69 61.40 1x49 s THR 32 Cb -0.13 -1.03 0.09 0.00 0.01 0.00 0.00 72.50 71.43 1x49 s THR 32 CO 0.02 0.35 0.37 -0.31 -0.69 0.00 0.00 174.62 174.36 1x49 s TYR 33 N 0.45 3.29 -0.02 4.92 1.51 -1.26 0.22 117.35 126.45 1x49 s TYR 33 Ca -0.10 -1.23 -0.27 0.00 -1.01 0.00 0.00 57.07 54.46 1x49 s TYR 33 Cb -0.14 -3.24 -0.04 0.00 -0.11 0.00 0.00 41.96 38.44 1x49 s TYR 33 CO 0.03 -0.86 0.84 0.21 -1.11 0.00 0.00 175.55 174.66 1x49 s LYS 34 N 1.55 4.51 -0.55 -0.62 2.20 -0.23 -4.95 119.74 121.64 1x49 s LYS 34 Ca 0.04 1.16 -0.23 0.00 -0.36 0.00 0.00 55.97 56.58 1x49 s LYS 34 Cb -0.25 -3.44 0.05 0.00 -1.51 0.00 0.00 37.83 32.68 1x49 s LYS 34 CO 0.04 0.04 0.87 -2.00 -0.36 0.00 0.00 175.35 173.94 1x49 s GLU 35 N 0.78 3.25 0.78 4.03 -6.30 -1.26 -2.92 118.70 117.06 1x49 s GLU 35 Ca 0.44 -0.49 -0.13 0.00 -2.50 0.00 0.00 54.97 52.30 1x49 s GLU 35 Cb -0.20 -4.09 0.18 0.00 0.00 0.00 0.00 34.13 30.03 1x49 s GLU 35 CO 0.23 -1.47 0.98 1.28 0.02 0.00 0.00 175.26 176.31 1x49 n LEU 36 N 7.19 0.00 0.00 2.70 4.77 -1.08 -5.06 117.00 125.52 1x49 n LEU 36 Ca -0.01 -1.07 -0.27 0.00 -0.03 0.00 0.00 56.01 54.63 1x49 n LEU 36 Cb 0.47 -0.78 0.19 0.00 -2.33 0.00 0.00 43.42 40.97 1x49 n LEU 36 CO 0.61 -1.36 0.80 -1.20 -1.33 0.00 0.00 177.39 174.92 1x49 n SER 37 N -3.81 0.23 -4.36 -1.43 7.64 -1.26 -4.69 113.62 105.94 1x49 n SER 37 Ca 0.12 -1.53 -0.36 0.00 1.01 0.00 0.00 58.87 58.11 1x49 n SER 37 Cb 0.44 -0.93 -0.13 0.00 -1.01 0.00 0.00 64.21 62.59 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1x49 s THR 38 N -3.67 3.88 0.07 0.44 2.01 -1.26 -3.29 115.64 113.83 1x49 s THR 38 Ca 0.71 -0.50 0.06 0.00 0.31 0.00 0.00 61.69 62.27 1x49 s THR 38 Cb -0.02 -2.89 -0.04 0.00 0.01 0.00 0.00 72.50 69.56 1x49 s THR 38 CO 0.49 0.24 -0.11 -0.55 -0.69 0.00 0.00 174.62 174.01 1x49 s SER 39 N 1.52 4.36 0.00 3.53 0.15 -1.06 -4.92 113.70 117.28 1x49 s SER 39 Ca 0.04 -0.34 0.00 0.00 0.70 0.00 0.00 55.95 56.35 1x49 s SER 39 Cb -0.16 -0.85 0.00 0.00 -1.71 0.00 0.00 66.02 63.30 1x49 s SER 39 CO 0.01 0.21 0.00 0.61 1.20 0.00 0.00 173.24 175.27 1x49 n GLY 40 N 1.00 0.83 3.67 9.45 0.00 -1.26 -2.71 105.19 116.18 1x49 n GLY 40 Ca -0.14 -2.12 -0.29 0.00 0.00 0.00 0.00 46.02 43.47 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 -1.02 0.37 0.18 1.61 0.04 -1.17 -4.95 135.00 130.06 1x49 s PRO 41 Ca 0.00 0.50 -0.06 0.00 0.04 0.00 0.00 61.00 61.48 1x49 s PRO 41 Cb 0.00 -1.73 0.08 0.00 0.04 0.00 0.00 34.50 32.89 1x49 s PRO 41 CO 0.00 -2.77 1.53 -1.00 0.04 0.00 0.00 177.00 174.80 1x49 h PRO 42 N -1.92 0.76 0.15 0.56 0.13 -2.03 -3.29 132.00 126.37 1x49 h PRO 42 Ca -0.55 -0.40 -0.01 0.00 -0.87 0.00 0.00 66.00 64.18 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 -0.07 1.12 -0.23 0.00 0.00 178.00 180.41 1x49 h HIS 43 N 0.62 -0.19 -3.59 1.56 2.07 -2.05 -3.41 115.15 110.16 1x49 h HIS 43 Ca 0.05 -0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.89 1x49 h HIS 43 Cb 0.96 0.06 -0.27 0.00 2.57 0.00 0.00 27.41 30.73 1x49 h HIS 43 CO 0.05 0.19 -0.64 0.34 -3.07 0.00 0.00 177.93 174.80 1x49 s ASP 44 N -5.37 5.01 -0.20 3.10 -1.08 -1.24 -5.09 116.67 111.81 1x49 s ASP 44 Ca -0.15 -0.70 -0.09 0.00 -0.52 0.00 0.00 52.55 51.10 1x49 s ASP 44 Cb 0.02 -1.85 -0.04 0.00 -1.46 0.00 0.00 42.92 39.58 1x49 s ASP 44 CO 0.59 -0.17 0.10 -0.13 0.52 0.00 0.00 175.17 176.07 1x49 s ARG 45 N 1.48 4.03 -0.26 4.34 1.81 -1.26 -3.03 118.95 126.07 1x49 s ARG 45 Ca 0.02 -0.31 -0.07 0.00 -1.72 0.00 0.00 55.73 53.65 1x49 s ARG 45 Cb -0.17 -3.33 -0.02 0.00 -0.45 0.00 0.00 34.95 30.98 1x49 s ARG 45 CO 0.02 0.22 0.07 1.03 -0.68 0.00 0.00 175.30 175.96 1x49 s ARG 46 N 0.56 3.60 -0.36 3.54 1.81 -1.10 -4.86 118.95 122.13 1x49 s ARG 46 Ca 0.05 -0.52 -0.22 0.00 -1.72 0.00 0.00 55.73 53.33 1x49 s ARG 46 Cb -0.12 -3.33 0.01 0.00 -0.45 0.00 0.00 34.95 31.05 1x49 s ARG 46 CO 0.01 -0.22 0.70 -0.06 -0.68 0.00 0.00 175.30 175.04 1x49 s PHE 47 N 1.61 3.13 0.13 -0.53 0.08 -1.19 -2.55 117.98 118.66 1x49 s PHE 47 Ca 0.06 0.43 -0.17 0.00 0.12 0.00 0.00 56.93 57.37 1x49 s PHE 47 Cb -0.15 -3.25 -0.07 0.00 -0.57 0.00 0.00 43.02 38.98 1x49 s PHE 47 CO 0.04 -0.67 0.58 0.99 -0.10 0.00 0.00 175.22 176.05 1x49 s THR 48 N 2.87 4.78 0.14 0.64 2.01 -1.21 -2.27 115.64 122.60 1x49 s THR 48 Ca 0.27 1.03 -0.04 0.00 0.31 0.00 0.00 61.69 63.27 1x49 s THR 48 Cb -0.14 -3.81 -0.03 0.00 0.01 0.00 0.00 72.50 68.53 1x49 s THR 48 CO 0.16 0.36 0.13 -0.36 -0.69 0.00 0.00 174.62 174.22 1x49 s PHE 49 N -1.33 0.67 -0.01 4.92 0.40 -0.26 -2.64 117.98 119.73 1x49 s PHE 49 Ca 0.35 -1.05 -0.25 0.00 -0.60 0.00 0.00 56.93 55.37 1x49 s PHE 49 Cb -0.17 -0.33 0.06 0.00 0.51 0.00 0.00 43.02 43.09 1x49 s PHE 49 CO 0.19 -0.58 0.56 1.14 0.70 0.00 0.00 175.22 177.24 1x49 s GLN 50 N -4.01 0.99 0.17 0.44 -2.07 -1.15 -0.37 119.66 113.66 1x49 s GLN 50 Ca 0.20 0.00 0.08 0.00 -1.82 0.00 0.00 55.36 53.83 1x49 s GLN 50 Cb 0.06 0.46 -0.04 0.00 -1.09 0.00 0.00 33.01 32.40 1x49 s GLN 50 CO 0.00 -0.32 -0.08 0.08 -1.32 0.00 0.00 175.29 173.64 1x49 s VAL 51 N -1.68 3.28 -0.19 3.63 1.01 -1.26 -1.07 120.40 124.12 1x49 s VAL 51 Ca -0.09 -1.57 -0.01 0.00 0.00 0.00 0.00 61.98 60.30 1x49 s VAL 51 Cb -0.01 -2.62 0.05 0.00 0.00 0.00 0.00 36.38 33.80 1x49 s VAL 51 CO 0.05 -0.08 -0.01 -0.76 0.00 0.00 0.00 175.10 174.30 1x49 s LEU 52 N -2.76 1.59 -0.16 3.92 1.02 0.13 -2.43 118.68 119.99 1x49 s LEU 52 Ca 0.25 -0.84 -0.01 0.00 0.02 0.00 0.00 54.13 53.54 1x49 s LEU 52 Cb -0.09 -0.80 -0.01 0.00 0.02 0.00 0.00 46.19 45.31 1x49 s LEU 52 CO 0.15 -0.26 -0.10 -0.63 0.02 0.00 0.00 176.35 175.53 1x49 s ILE 53 N 1.70 3.16 -1.33 -0.59 1.01 -1.14 -0.94 121.20 123.08 1x49 s ILE 53 Ca -0.02 -0.61 -0.04 0.00 0.00 0.00 0.00 60.65 59.99 1x49 s ILE 53 Cb -0.17 -2.36 0.02 0.00 0.01 0.00 0.00 42.46 39.96 1x49 s ILE 53 CO -0.07 0.50 0.93 -0.67 0.00 0.00 0.00 174.94 175.63 1x49 n ASP 54 N 3.88 -3.07 -1.94 3.58 -0.08 -1.03 -0.98 116.55 116.91 1x49 n ASP 54 Ca -0.18 -0.70 -0.20 0.00 -1.51 0.00 0.00 54.79 52.20 1x49 n ASP 54 Cb 0.52 -4.54 -0.05 0.00 2.34 0.00 0.00 41.12 39.40 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1x49 n GLU 55 N -4.45 -1.51 -4.00 -0.67 1.02 -1.26 -4.97 120.64 104.80 1x49 n GLU 55 Ca -0.18 1.08 -0.32 0.00 -0.02 0.00 0.00 57.16 57.72 1x49 n GLU 55 Cb 0.63 -5.58 -0.06 0.00 -0.02 0.00 0.00 31.44 26.41 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 -4.39 3.23 -0.37 3.49 2.20 -0.16 -5.09 119.74 118.65 1x49 s LYS 56 Ca 0.00 -0.45 -0.11 0.00 -0.36 0.00 0.00 55.97 55.05 1x49 s LYS 56 Cb 0.00 -2.95 0.02 0.00 -1.51 0.00 0.00 37.83 33.39 1x49 s LYS 56 CO 0.00 0.64 0.22 -1.21 -0.36 0.00 0.00 175.35 174.64 1x49 s GLU 57 N -2.00 2.90 0.38 4.03 2.02 -1.26 -2.88 118.70 121.89 1x49 s GLU 57 Ca 0.27 -1.03 -0.04 0.00 0.02 0.00 0.00 54.97 54.18 1x49 s GLU 57 Cb -0.12 -3.75 -0.04 0.00 0.10 0.00 0.00 34.13 30.31 1x49 s GLU 57 CO 0.19 -0.68 0.65 -0.06 0.02 0.00 0.00 175.26 175.38 1x49 s PHE 58 N 1.58 3.51 -0.35 1.61 0.40 -1.02 -5.02 117.98 118.69 1x49 s PHE 58 Ca 0.03 0.66 -0.28 0.00 -0.60 0.00 0.00 56.93 56.73 1x49 s PHE 58 Cb -0.19 -2.15 -0.01 0.00 0.51 0.00 0.00 43.02 41.18 1x49 s PHE 58 CO 0.07 -0.02 1.70 -1.25 0.70 0.00 0.00 175.22 176.42 1x49 s PRO 59 N -4.19 3.39 0.85 0.24 0.04 -1.26 -4.60 135.00 129.47 1x49 s PRO 59 Ca 0.45 1.30 -0.11 0.00 0.04 0.00 0.00 61.00 62.68 1x49 s PRO 59 Cb -0.10 -4.16 0.17 0.00 0.04 0.00 0.00 34.50 30.45 1x49 s PRO 59 CO 0.37 -1.79 0.38 -0.85 0.04 0.00 0.00 177.00 175.15 1x49 n GLU 60 N 8.35 -1.33 -3.46 4.56 0.00 -1.26 -4.85 120.64 122.65 1x49 n GLU 60 Ca 0.21 -0.63 -0.11 0.00 0.00 0.00 0.00 57.16 56.63 1x49 n GLU 60 Cb 0.47 -1.23 -0.02 0.00 0.00 0.00 0.00 31.44 30.66 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 -2.05 -1.66 0.06 -1.84 0.00 0.50 -4.86 121.76 111.93 1x49 s ALA 61 Ca 0.29 0.62 -0.00 0.00 0.00 0.00 0.00 51.96 52.87 1x49 s ALA 61 Cb -0.05 0.74 -0.04 0.00 0.00 0.00 0.00 23.12 23.77 1x49 s ALA 61 CO 0.24 -0.76 0.22 0.15 0.00 0.00 0.00 175.76 175.62 1x49 s LYS 62 N -3.56 3.45 -0.18 0.00 1.02 -1.26 -1.11 119.74 118.11 1x49 s LYS 62 Ca 0.03 -0.41 -0.09 0.00 0.02 0.00 0.00 55.97 55.51 1x49 s LYS 62 Cb -0.01 -3.03 0.06 0.00 -0.52 0.00 0.00 37.83 34.33 1x49 s LYS 62 CO -0.11 0.60 0.42 0.20 -0.92 0.00 0.00 175.35 175.54 1x49 s GLY 63 N -2.49 -0.34 0.16 -3.33 0.00 -0.96 -4.71 107.32 95.66 1x49 s GLY 63 Ca 0.35 1.54 -0.25 0.00 0.00 0.00 0.00 44.72 46.37 1x49 s GLY 63 CO 0.28 1.78 1.41 -2.13 0.00 0.00 0.00 173.10 174.44 1x49 n ARG 64 N 4.40 -0.35 -3.98 2.90 3.00 -1.26 -3.19 116.66 118.18 1x49 n ARG 64 Ca -0.22 1.38 -0.31 0.00 -0.00 0.00 0.00 57.85 58.70 1x49 n ARG 64 Cb 0.55 -2.04 -0.05 0.00 0.00 0.00 0.00 32.46 30.92 1x49 n ARG 64 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.63 176.51 1x49 s SER 65 N -5.42 6.03 0.26 6.15 0.01 -1.26 -4.56 113.70 114.91 1x49 s SER 65 Ca -0.11 0.18 -0.07 0.00 1.31 0.00 0.00 55.95 57.25 1x49 s SER 65 Cb 0.12 -1.78 0.46 0.00 0.21 0.00 0.00 66.02 65.03 1x49 s SER 65 CO 0.59 0.19 1.59 0.50 0.41 0.00 0.00 173.24 176.52 1x49 h LYS 66 N 3.34 0.02 0.00 12.44 1.63 -1.91 0.51 116.57 132.61 1x49 h LYS 66 Ca -0.46 -0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.33 1x49 h LYS 66 Cb 1.17 -0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.79 1x49 h LYS 66 CO 0.71 0.01 -0.00 1.96 -3.45 0.00 0.00 179.45 178.68 1x49 h GLN 67 N 0.02 -0.00 -1.05 1.90 4.20 -1.94 -3.07 115.11 115.17 1x49 h GLN 67 Ca 0.45 0.00 0.30 0.00 0.06 0.00 0.00 58.65 59.46 1x49 h GLN 67 Cb 0.76 0.00 -0.13 0.00 0.30 0.00 0.00 27.48 28.42 1x49 h GLN 67 CO -0.86 0.38 0.63 1.49 -0.67 0.00 0.00 178.83 179.81 1x49 h GLU 68 N -0.39 0.38 -0.39 1.46 4.81 -1.31 0.24 114.58 119.38 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 0.39 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 1x49 h GLU 68 CO 0.00 0.25 0.25 0.00 -0.73 0.00 0.00 179.01 178.78 1x49 h ALA 69 N 1.73 0.49 -0.68 2.92 0.00 -0.99 -2.56 119.26 120.18 1x49 h ALA 69 Ca 0.69 -0.04 0.11 0.00 0.00 0.00 0.00 54.91 55.67 1x49 h ALA 69 Cb 1.61 -0.16 -0.08 0.00 0.00 0.00 0.00 17.79 19.16 1x49 h ALA 69 CO -0.47 -0.03 0.27 0.00 0.00 0.00 0.00 179.25 179.02 1x49 h ARG 70 N 0.52 0.44 0.13 0.00 3.08 -0.53 -1.09 114.38 116.93 1x49 h ARG 70 Ca 0.14 -0.03 -0.00 0.00 0.07 0.00 0.00 59.98 60.16 1x49 h ARG 70 Cb -0.03 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 29.92 1x49 h ARG 70 CO -0.03 0.29 -0.09 -0.97 -1.07 0.00 0.00 179.97 178.10 1x49 h ASN 71 N 0.45 -0.22 0.18 7.04 -1.24 -1.25 -2.26 115.58 118.27 1x49 h ASN 71 Ca 0.35 0.02 0.01 0.00 0.71 0.00 0.00 56.30 57.40 1x49 h ASN 71 Cb 0.47 0.07 -0.04 0.00 0.73 0.00 0.00 38.32 39.55 1x49 h ASN 71 CO -0.34 -0.14 -0.39 0.00 -1.29 0.00 0.00 177.43 175.27 1x49 h ALA 72 N 0.65 -0.72 -1.03 1.57 0.00 -1.00 -1.26 119.26 117.47 1x49 h ALA 72 Ca -0.01 -0.08 0.26 0.00 0.00 0.00 0.00 54.91 55.08 1x49 h ALA 72 Cb 0.19 0.62 -0.12 0.00 0.00 0.00 0.00 17.79 18.49 1x49 h ALA 72 CO 0.00 -0.96 0.63 0.00 0.00 0.00 0.00 179.25 178.92 1x49 h ALA 73 N -0.16 1.98 -0.27 0.00 0.00 -1.15 0.43 119.26 120.09 1x49 h ALA 73 Ca 0.01 0.11 -0.11 0.00 0.00 0.00 0.00 54.91 54.92 1x49 h ALA 73 Cb 0.66 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1x49 h ALA 73 CO -0.19 -0.45 -0.30 0.00 0.00 0.00 0.00 179.25 178.31 1x49 h ALA 74 N 1.70 0.98 -0.38 0.00 0.00 -0.69 -3.07 119.26 117.80 1x49 h ALA 74 Ca 0.64 -0.38 0.08 0.00 0.00 0.00 0.00 54.91 55.25 1x49 h ALA 74 Cb 1.40 -0.12 -0.08 0.00 0.00 0.00 0.00 17.79 18.99 1x49 h ALA 74 CO -0.43 0.60 -0.14 -0.22 0.00 0.00 0.00 179.25 179.07 1x49 h LYS 75 N 0.47 -0.06 -0.58 0.00 3.64 0.96 0.26 116.57 121.27 1x49 h LYS 75 Ca 0.06 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.41 1x49 h LYS 75 Cb 0.77 0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.57 1x49 h LYS 75 CO 0.06 -0.04 0.22 -0.07 -2.27 0.00 0.00 179.45 177.35 1x49 h LEU 76 N -0.06 0.77 0.67 5.20 3.38 -1.49 -1.98 115.31 121.80 1x49 h LEU 76 Ca 0.19 -0.10 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1x49 h LEU 76 Cb 0.35 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 40.91 1x49 h LEU 76 CO -0.42 0.70 -0.32 0.00 0.09 0.00 0.00 178.44 178.48 1x49 h ALA 77 N 1.41 -0.94 -1.00 1.53 0.00 -1.03 -2.90 119.26 116.33 1x49 h ALA 77 Ca 0.20 -0.20 0.23 0.00 0.00 0.00 0.00 54.91 55.14 1x49 h ALA 77 Cb 0.18 0.35 -0.09 0.00 0.00 0.00 0.00 17.79 18.23 1x49 h ALA 77 CO -0.02 -0.87 0.63 0.28 0.00 0.00 0.00 179.25 179.27 1x49 h VAL 78 N -1.19 0.61 -0.64 0.00 2.07 -0.54 0.99 116.25 117.54 1x49 h VAL 78 Ca -0.09 -0.18 0.03 0.00 0.82 0.00 0.00 66.70 67.28 1x49 h VAL 78 Cb 0.69 0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.47 1x49 h VAL 78 CO 0.15 0.09 0.39 -0.78 0.02 0.00 0.00 177.57 177.45 1x49 h ASP 79 N 0.51 0.64 0.60 0.57 1.82 -1.31 -2.80 116.42 116.45 1x49 h ASP 79 Ca 0.57 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 57.18 1x49 h ASP 79 Cb 1.25 -0.13 0.01 0.00 0.68 0.00 0.00 39.33 41.13 1x49 h ASP 79 CO -0.31 0.44 -0.29 0.40 -1.61 0.00 0.00 179.24 177.87 1x49 h ILE 80 N 0.77 0.00 -0.73 2.25 2.04 -0.62 -3.27 117.51 117.94 1x49 h ILE 80 Ca 0.26 -0.39 0.13 0.00 1.00 0.00 0.00 64.86 65.85 1x49 h ILE 80 Cb 0.04 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 35.99 1x49 h ILE 80 CO -0.11 0.00 -0.24 0.18 0.00 0.00 0.00 178.15 177.98 1x49 n LEU 81 N -5.27 -0.39 -0.34 1.44 4.77 -0.74 0.13 117.00 116.61 1x49 n LEU 81 Ca -0.10 1.27 0.07 0.00 -0.03 0.00 0.00 56.01 57.22 1x49 n LEU 81 Cb 0.32 -0.33 0.17 0.00 -2.33 0.00 0.00 43.42 41.25 1x49 n LEU 81 CO 0.24 -1.17 0.71 -0.78 -1.33 0.00 0.00 177.39 175.06 1x49 h ASP 82 N 0.00 -0.76 0.85 -1.43 1.82 -1.54 0.41 116.42 115.77 1x49 h ASP 82 Ca 0.30 0.28 -0.23 0.00 -0.39 0.00 0.00 57.03 56.98 1x49 h ASP 82 Cb 0.48 0.55 -0.03 0.00 0.68 0.00 0.00 39.33 41.01 1x49 h ASP 82 CO -0.74 -0.32 -1.20 0.78 -1.61 0.00 0.00 179.24 176.16 1x49 h ASN 83 N 0.01 0.02 -3.00 2.28 4.21 0.93 -3.47 115.58 116.55 1x49 h ASN 83 Ca 0.49 -0.02 -0.16 0.00 1.21 0.00 0.00 56.30 57.82 1x49 h ASN 83 Cb 0.82 -0.01 -0.03 0.00 -1.12 0.00 0.00 38.32 37.98 1x49 h ASN 83 CO -0.95 1.02 -0.17 1.21 -1.29 0.00 0.00 177.43 177.25 1x49 n GLU 84 N -3.28 -1.87 -3.82 0.81 2.13 0.14 -4.87 120.64 109.89 1x49 n GLU 84 Ca -0.05 0.42 -0.30 0.00 0.66 0.00 0.00 57.16 57.89 1x49 n GLU 84 Cb 0.97 -4.78 -0.14 0.00 0.27 0.00 0.00 31.44 27.76 1x49 n GLU 84 CO 0.00 0.00 0.00 1.21 -0.41 0.00 0.00 177.13 177.93 1x49 s ASN 85 N -1.85 4.05 0.24 4.31 3.84 -1.26 -5.05 114.94 119.22 1x49 s ASN 85 Ca 0.00 -2.50 -0.30 0.00 0.21 0.00 0.00 52.86 50.27 1x49 s ASN 85 Cb 0.00 -1.25 -0.10 0.00 -0.55 0.00 0.00 41.25 39.35 1x49 s ASN 85 CO 0.00 -0.30 1.41 -0.75 -2.79 0.00 0.00 177.10 174.67 1x49 s LYS 86 N 0.47 4.29 1.37 0.43 2.20 -1.26 -4.99 119.74 122.24 1x49 s LYS 86 Ca 0.15 2.25 -0.20 0.00 -0.36 0.00 0.00 55.97 57.81 1x49 s LYS 86 Cb -0.23 -3.12 0.34 0.00 -1.51 0.00 0.00 37.83 33.31 1x49 s LYS 86 CO -0.05 -0.38 0.85 1.33 -0.36 0.00 0.00 175.35 176.75 1x49 n VAL 87 N 2.30 0.00 -1.79 4.02 0.24 -1.26 -4.87 118.33 116.96 1x49 n VAL 87 Ca 0.06 -0.16 -0.34 0.00 -2.04 0.00 0.00 64.34 61.86 1x49 n VAL 87 Cb 0.41 -0.95 -0.02 0.00 -1.47 0.00 0.00 33.84 31.81 1x49 n VAL 87 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1x49 n ASP 88 N -5.20 7.10 -4.17 -1.34 -0.08 -1.26 -4.92 116.55 106.68 1x49 n ASP 88 Ca 0.09 -3.38 -0.22 0.00 -1.51 0.00 0.00 54.79 49.77 1x49 n ASP 88 Cb 0.57 -1.22 -0.14 0.00 2.34 0.00 0.00 41.12 42.67 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1x49 s HIS 90 N -0.73 1.77 0.16 0.00 -3.43 -1.26 -5.16 115.29 106.64 1x49 s HIS 90 Ca 0.04 -0.84 -0.19 0.00 -0.80 0.00 0.00 55.06 53.27 1x49 s HIS 90 Cb -0.08 -1.85 0.04 0.00 -1.43 0.00 0.00 32.58 29.26 1x49 s HIS 90 CO 0.01 -0.26 0.51 -0.08 -2.00 0.00 0.00 174.74 172.91 1x49 s THR 91 N -2.78 0.03 0.29 -5.38 -1.32 -1.26 -5.18 115.64 100.04 1x49 s THR 91 Ca 0.28 -0.48 0.09 0.00 -1.21 0.00 0.00 61.69 60.37 1x49 s THR 91 Cb -0.01 -1.27 -0.04 0.00 -1.51 0.00 0.00 72.50 69.67 1x49 s THR 91 CO 0.17 -0.15 0.05 -0.94 -2.21 0.00 0.00 174.62 171.54 1x49 s SER 92 N -2.81 4.64 0.00 8.08 1.04 -1.26 -4.95 113.70 118.43 1x49 s SER 92 Ca 0.05 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.80 1x49 s SER 92 Cb -0.00 -0.83 0.00 0.00 0.10 0.00 0.00 66.02 65.29 1x49 s SER 92 CO -0.09 -0.10 0.00 0.61 0.98 0.00 0.00 173.24 174.64 1x49 n GLY 93 N -1.00 -0.54 0.27 7.32 0.00 -1.26 -4.97 105.19 105.01 1x49 n GLY 93 Ca -0.05 -0.41 0.16 0.00 0.00 0.00 0.00 46.02 45.72 1x49 n GLY 93 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x49 h PRO 94 N 0.00 0.00 -3.69 1.61 0.13 -2.08 -3.44 132.00 124.53 1x49 h PRO 94 Ca 0.00 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.97 1x49 h PRO 94 Cb 0.00 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 30.92 1x49 h PRO 94 CO 0.00 0.04 -0.58 -1.54 -0.23 0.00 0.00 178.00 175.70 1x49 s SER 95 N -5.78 0.10 0.08 1.44 1.04 -1.26 -5.14 113.70 104.18 1x49 s SER 95 Ca 0.01 -0.31 -0.11 0.00 0.48 0.00 0.00 55.95 56.02 1x49 s SER 95 Cb 0.09 0.16 0.01 0.00 0.10 0.00 0.00 66.02 66.39 1x49 s SER 95 CO 0.56 -0.33 0.25 -0.55 0.98 0.00 0.00 173.24 174.15 1x49 s SER 96 N -1.36 0.00 0.00 7.02 0.15 -1.26 -5.22 113.70 113.03 1x49 s SER 96 Ca -0.15 -0.47 0.00 0.00 0.70 0.00 0.00 55.95 56.03 1x49 s SER 96 Cb -0.08 0.36 0.00 0.00 -1.71 0.00 0.00 66.02 64.59 1x49 s SER 96 CO 0.01 -0.71 0.00 0.61 1.20 0.00 0.00 173.24 174.34