#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 6.51 -0.35 1.61 1.04 -1.26 -5.01 113.70 116.24 1x49 s SER 2 Ca 0.00 0.61 0.06 0.00 0.48 0.00 0.00 55.95 57.10 1x49 s SER 2 Cb 0.00 -2.12 0.45 0.00 0.10 0.00 0.00 66.02 64.45 1x49 s SER 2 CO 0.00 0.38 1.24 -1.20 0.98 0.00 0.00 173.24 174.64 1x49 n SER 3 N 1.97 5.11 0.00 7.02 7.64 -1.26 -5.07 113.62 129.04 1x49 n SER 3 Ca -0.18 -3.75 0.00 0.00 1.01 0.00 0.00 58.87 55.95 1x49 n SER 3 Cb 0.54 -0.42 0.00 0.00 -1.01 0.00 0.00 64.21 63.32 1x49 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x49 n GLY 4 N -0.67 0.42 3.55 0.23 0.00 -1.26 -4.94 105.19 102.52 1x49 n GLY 4 Ca 0.44 -2.31 -0.32 0.00 0.00 0.00 0.00 46.02 43.83 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 -2.77 5.11 0.14 1.61 1.04 -1.26 -4.86 113.70 112.71 1x49 s SER 5 Ca 0.00 -0.04 -0.28 0.00 0.48 0.00 0.00 55.95 56.11 1x49 s SER 5 Cb 0.00 -2.54 -0.07 0.00 0.10 0.00 0.00 66.02 63.51 1x49 s SER 5 CO 0.00 -2.62 1.48 -1.28 0.98 0.00 0.00 173.24 171.80 1x49 h SER 6 N 13.65 -1.92 0.00 7.02 0.87 -2.01 -3.41 113.55 127.75 1x49 h SER 6 Ca -0.10 0.29 0.00 0.00 -1.23 0.00 0.00 61.79 60.75 1x49 h SER 6 Cb 1.10 0.84 0.00 0.00 -0.44 0.00 0.00 62.40 63.90 1x49 h SER 6 CO 1.20 -0.22 0.00 0.61 -0.53 0.00 0.00 176.83 177.89 1x49 n GLY 7 N -1.23 -0.00 2.58 5.77 0.00 -1.26 -5.08 105.19 105.97 1x49 n GLY 7 Ca 0.01 -0.02 -0.47 0.00 0.00 0.00 0.00 46.02 45.54 1x49 n GLY 7 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1x49 n MET 8 N -1.81 0.00 -2.66 1.61 0.00 -1.26 -4.80 117.12 108.19 1x49 n MET 8 Ca 0.00 0.00 -0.43 0.00 -0.00 0.00 0.00 57.70 57.27 1x49 n MET 8 Cb 0.00 -1.10 -0.02 0.00 0.00 0.00 0.00 33.22 32.10 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 3.20 3.31 1.24 -5.12 0.00 -1.26 -4.94 121.76 118.19 1x49 s ALA 9 Ca 0.82 -0.37 -0.16 0.00 0.00 0.00 0.00 51.96 52.25 1x49 s ALA 9 Cb -1.10 -3.75 0.31 0.00 0.00 0.00 0.00 23.12 18.58 1x49 s ALA 9 CO 0.55 -1.90 1.00 -1.54 0.00 0.00 0.00 175.76 173.87 1x49 s SER 10 N 2.10 0.36 -0.63 0.00 1.04 -1.26 -5.00 113.70 110.32 1x49 s SER 10 Ca 0.45 1.25 0.05 0.00 0.48 0.00 0.00 55.95 58.17 1x49 s SER 10 Cb -0.10 -1.90 0.16 0.00 0.10 0.00 0.00 66.02 64.28 1x49 s SER 10 CO 0.24 -4.54 0.41 -1.81 0.98 0.00 0.00 173.24 168.51 1x49 s ASP 11 N -2.79 4.53 0.11 7.02 1.11 -1.26 -5.09 116.67 120.29 1x49 s ASP 11 Ca 0.68 -3.53 -0.23 0.00 0.18 0.00 0.00 52.55 49.66 1x49 s ASP 11 Cb -0.21 -1.58 -0.07 0.00 1.07 0.00 0.00 42.92 42.13 1x49 s ASP 11 CO 0.62 -0.14 0.68 -0.89 1.18 0.00 0.00 175.17 176.63 1x49 s THR 12 N -0.99 4.58 -1.15 -1.27 2.01 -1.26 -4.97 115.64 112.59 1x49 s THR 12 Ca 0.22 1.48 -0.23 0.00 0.31 0.00 0.00 61.69 63.47 1x49 s THR 12 Cb -0.12 -4.03 -0.08 0.00 0.01 0.00 0.00 72.50 68.28 1x49 s THR 12 CO -0.11 0.51 1.94 -2.16 -0.69 0.00 0.00 174.62 174.11 1x49 s PRO 13 N -0.96 2.51 0.00 4.92 0.04 -1.26 -3.52 135.00 136.73 1x49 s PRO 13 Ca 0.33 -1.06 0.00 0.00 0.04 0.00 0.00 61.00 60.31 1x49 s PRO 13 Cb -0.21 -5.22 0.00 0.00 0.04 0.00 0.00 34.50 29.11 1x49 s PRO 13 CO 0.22 -3.90 0.00 0.41 0.04 0.00 0.00 177.00 173.77 1x49 n GLY 14 N 5.94 0.85 0.11 0.56 0.00 -1.26 -5.05 105.19 106.34 1x49 n GLY 14 Ca 0.44 -0.67 -0.20 0.00 0.00 0.00 0.00 46.02 45.59 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 0.23 0.02 1.61 3.04 -1.95 -3.29 116.94 116.60 1x49 h PHE 15 Ca 0.00 -0.17 -0.00 0.00 3.98 0.00 0.00 57.97 61.78 1x49 h PHE 15 Cb 0.26 -0.01 0.00 0.00 2.56 0.00 0.00 35.95 38.76 1x49 h PHE 15 CO 0.00 1.40 -0.01 1.88 -2.02 0.00 0.00 178.31 179.56 1x49 h TYR 16 N -0.65 -0.03 -1.09 0.41 0.05 -1.91 -3.23 116.97 110.53 1x49 h TYR 16 Ca -0.24 -0.00 0.30 0.00 0.05 0.00 0.00 58.73 58.84 1x49 h TYR 16 Cb 1.46 0.01 -0.11 0.00 1.01 0.00 0.00 36.73 39.11 1x49 h TYR 16 CO 0.16 0.67 0.69 0.52 -1.05 0.00 0.00 178.16 179.15 1x49 h MET 17 N -0.81 0.33 -0.55 4.88 2.86 -1.82 0.56 114.93 120.38 1x49 h MET 17 Ca -0.00 -0.02 -0.08 0.00 -2.06 0.00 0.00 59.70 57.54 1x49 h MET 17 Cb 0.72 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 32.28 1x49 h MET 17 CO 0.01 0.22 0.03 -0.44 1.06 0.00 0.00 176.91 177.78 1x49 h ASP 18 N 0.34 0.89 -0.16 1.22 5.19 -1.63 -3.02 116.42 119.25 1x49 h ASP 18 Ca 0.65 -0.22 -0.01 0.00 -0.62 0.00 0.00 57.03 56.83 1x49 h ASP 18 Cb 1.70 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 40.97 1x49 h ASP 18 CO -0.36 0.93 0.05 0.11 -3.12 0.00 0.00 179.24 176.85 1x49 h LYS 19 N 0.86 0.25 -0.08 3.56 1.57 0.08 -2.57 116.57 120.24 1x49 h LYS 19 Ca 0.16 -0.05 0.02 0.00 -1.87 0.00 0.00 60.65 58.92 1x49 h LYS 19 Cb 0.47 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.69 1x49 h LYS 19 CO 0.02 0.36 -0.49 -0.07 -0.57 0.00 0.00 179.45 178.70 1x49 h LEU 20 N 0.09 -1.55 -1.47 2.94 3.38 -1.30 0.48 115.31 117.88 1x49 h LEU 20 Ca 0.05 0.18 0.20 0.00 0.09 0.00 0.00 57.88 58.40 1x49 h LEU 20 Cb 0.21 0.60 -0.07 0.00 0.09 0.00 0.00 40.66 41.49 1x49 h LEU 20 CO -0.00 -0.45 0.60 -1.13 0.09 0.00 0.00 178.44 177.54 1x49 h ASN 21 N -0.56 0.44 0.75 -0.43 -1.24 -1.55 0.70 115.58 113.69 1x49 h ASN 21 Ca 0.02 0.05 -0.05 0.00 0.71 0.00 0.00 56.30 57.03 1x49 h ASN 21 Cb 0.63 -0.04 -0.01 0.00 0.73 0.00 0.00 38.32 39.64 1x49 h ASN 21 CO -0.37 0.17 -0.21 0.11 -1.29 0.00 0.00 177.43 175.84 1x49 h LYS 22 N 0.44 0.00 0.00 6.67 1.57 -0.57 -2.10 116.57 122.58 1x49 h LYS 22 Ca 0.48 0.00 -0.27 0.00 -1.87 0.00 0.00 60.65 58.99 1x49 h LYS 22 Cb 1.14 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.40 1x49 h LYS 22 CO -0.19 0.21 -1.94 0.98 -0.57 0.00 0.00 179.45 177.95 1x49 n TYR 23 N -3.48 0.52 0.06 -1.35 4.19 0.19 -3.16 117.16 114.13 1x49 n TYR 23 Ca -0.00 0.18 -0.07 0.00 3.31 0.00 0.00 57.90 61.31 1x49 n TYR 23 Cb 0.39 -1.03 0.08 0.00 0.49 0.00 0.00 39.34 39.26 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 0.34 0.02 2.98 0.11 0.08 -1.68 114.38 116.23 1x49 h ARG 24 Ca -0.34 -0.25 -0.26 0.00 0.10 0.00 0.00 59.98 59.24 1x49 h ARG 24 Cb 1.92 0.04 -0.03 0.00 1.11 0.00 0.00 29.97 33.01 1x49 h ARG 24 CO 0.05 0.87 -1.36 -0.56 0.10 0.00 0.00 179.97 179.06 1x49 h GLN 25 N 0.25 0.05 0.32 0.08 3.07 -1.55 -1.18 115.11 116.14 1x49 h GLN 25 Ca -0.01 -0.09 -0.02 0.00 0.09 0.00 0.00 58.65 58.63 1x49 h GLN 25 Cb 1.17 0.03 0.00 0.00 0.08 0.00 0.00 27.48 28.77 1x49 h GLN 25 CO 0.11 0.84 -0.16 1.98 0.09 0.00 0.00 178.83 181.69 1x49 h MET 26 N 0.01 -0.42 0.09 0.06 4.05 -1.54 -3.37 114.93 113.82 1x49 h MET 26 Ca -0.15 0.03 -0.00 0.00 -0.28 0.00 0.00 59.70 59.29 1x49 h MET 26 Cb 1.91 0.10 0.00 0.00 -0.80 0.00 0.00 31.60 32.80 1x49 h MET 26 CO 0.12 -0.13 -0.05 0.45 0.23 0.00 0.00 176.91 177.53 1x49 h HIS 27 N -1.00 -0.12 0.00 1.39 3.86 -1.48 -3.49 115.15 114.31 1x49 h HIS 27 Ca -0.04 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.16 1x49 h HIS 27 Cb 0.48 0.04 0.00 0.00 1.06 0.00 0.00 27.41 28.99 1x49 h HIS 27 CO 0.03 0.40 0.00 0.41 0.86 0.00 0.00 177.93 179.64 1x49 n GLY 28 N 0.63 0.98 3.74 2.45 0.00 -0.70 -5.08 105.19 107.21 1x49 n GLY 28 Ca -0.08 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.46 3.46 -0.31 1.61 -7.23 -0.53 -5.03 120.40 110.91 1x49 s VAL 29 Ca 0.00 -1.67 -0.09 0.00 -1.81 0.00 0.00 61.98 58.41 1x49 s VAL 29 Cb 0.00 -3.04 -0.00 0.00 0.56 0.00 0.00 36.38 33.90 1x49 s VAL 29 CO 0.00 -0.27 0.14 0.00 -0.31 0.00 0.00 175.10 174.66 1x49 s ALA 30 N -2.33 3.25 -0.19 1.32 0.00 -1.26 -4.65 121.76 117.90 1x49 s ALA 30 Ca 0.35 -1.40 -0.11 0.00 0.00 0.00 0.00 51.96 50.80 1x49 s ALA 30 Cb -0.05 -2.35 -0.05 0.00 0.00 0.00 0.00 23.12 20.67 1x49 s ALA 30 CO 0.23 -0.90 0.18 0.42 0.00 0.00 0.00 175.76 175.68 1x49 s ILE 31 N 1.60 5.38 -0.06 0.00 1.01 -1.25 -3.29 121.20 124.58 1x49 s ILE 31 Ca 0.04 0.30 0.02 0.00 0.00 0.00 0.00 60.65 61.01 1x49 s ILE 31 Cb -0.17 -3.52 0.02 0.00 0.01 0.00 0.00 42.46 38.79 1x49 s ILE 31 CO 0.06 0.42 -0.10 -0.89 0.00 0.00 0.00 174.94 174.43 1x49 s THR 32 N 0.41 0.95 -0.49 2.92 2.01 -0.12 -4.93 115.64 116.39 1x49 s THR 32 Ca 0.11 -0.36 -0.15 0.00 0.31 0.00 0.00 61.69 61.59 1x49 s THR 32 Cb -0.12 -0.90 0.09 0.00 0.01 0.00 0.00 72.50 71.58 1x49 s THR 32 CO -0.00 0.32 0.41 -0.31 -0.69 0.00 0.00 174.62 174.35 1x49 s TYR 33 N 0.79 3.25 -0.15 4.92 1.51 -1.26 0.13 117.35 126.54 1x49 s TYR 33 Ca -0.13 -1.07 -0.26 0.00 -1.01 0.00 0.00 57.07 54.60 1x49 s TYR 33 Cb -0.15 -3.33 -0.02 0.00 -0.11 0.00 0.00 41.96 38.36 1x49 s TYR 33 CO 0.02 -0.86 0.85 0.21 -1.11 0.00 0.00 175.55 174.66 1x49 s LYS 34 N 1.61 4.33 -0.23 -0.62 2.20 -0.11 -4.96 119.74 121.98 1x49 s LYS 34 Ca 0.04 1.07 -0.29 0.00 -0.36 0.00 0.00 55.97 56.44 1x49 s LYS 34 Cb -0.26 -3.56 0.01 0.00 -1.51 0.00 0.00 37.83 32.51 1x49 s LYS 34 CO 0.05 -0.30 1.02 -2.00 -0.36 0.00 0.00 175.35 173.76 1x49 s GLU 35 N 2.02 4.26 0.48 4.03 2.12 -1.26 -2.89 118.70 127.46 1x49 s GLU 35 Ca 0.40 1.32 0.09 0.00 0.36 0.00 0.00 54.97 57.13 1x49 s GLU 35 Cb -0.17 -3.64 0.04 0.00 0.26 0.00 0.00 34.13 30.62 1x49 s GLU 35 CO 0.14 -0.60 0.64 -0.51 -0.54 0.00 0.00 175.26 174.38 1x49 s LEU 36 N 3.11 3.40 1.13 2.70 1.43 -0.99 -5.04 118.68 124.42 1x49 s LEU 36 Ca 0.43 -0.63 -0.18 0.00 -1.03 0.00 0.00 54.13 52.73 1x49 s LEU 36 Cb -0.15 -2.18 0.26 0.00 0.03 0.00 0.00 46.19 44.14 1x49 s LEU 36 CO 0.07 -0.99 1.13 -0.44 0.23 0.00 0.00 176.35 176.35 1x49 s SER 37 N -4.45 1.52 -0.08 2.29 0.01 -1.26 -4.48 113.70 107.24 1x49 s SER 37 Ca 0.57 0.67 0.03 0.00 1.31 0.00 0.00 55.95 58.53 1x49 s SER 37 Cb -0.08 -0.97 -0.02 0.00 0.21 0.00 0.00 66.02 65.17 1x49 s SER 37 CO 0.35 -3.76 -0.17 -0.89 0.41 0.00 0.00 173.24 169.18 1x49 s THR 38 N -3.12 2.80 -0.04 1.44 2.01 -1.26 -2.77 115.64 114.71 1x49 s THR 38 Ca 0.70 -0.79 0.02 0.00 0.31 0.00 0.00 61.69 61.93 1x49 s THR 38 Cb -0.10 -2.11 0.01 0.00 0.01 0.00 0.00 72.50 70.31 1x49 s THR 38 CO 0.56 0.56 -0.08 -0.55 -0.69 0.00 0.00 174.62 174.42 1x49 s SER 39 N -0.21 1.19 0.00 3.53 0.15 -0.84 -4.96 113.70 112.56 1x49 s SER 39 Ca -0.00 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.46 1x49 s SER 39 Cb -0.13 -0.45 0.00 0.00 -1.71 0.00 0.00 66.02 63.73 1x49 s SER 39 CO 0.03 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.10 1x49 n GLY 40 N 3.62 -0.25 3.67 9.45 0.00 -1.26 -3.75 105.19 116.67 1x49 n GLY 40 Ca -0.21 -1.55 -0.28 0.00 0.00 0.00 0.00 46.02 43.97 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 -2.00 0.30 -0.02 1.61 0.04 -1.18 -4.93 135.00 128.81 1x49 s PRO 41 Ca 0.00 0.48 -0.26 0.00 0.04 0.00 0.00 61.00 61.26 1x49 s PRO 41 Cb 0.00 -1.72 -0.20 0.00 0.04 0.00 0.00 34.50 32.61 1x49 s PRO 41 CO 0.00 -2.81 1.26 -1.00 0.04 0.00 0.00 177.00 174.49 1x49 h PRO 42 N -1.95 -0.01 0.10 0.56 0.13 -2.02 -3.31 132.00 125.50 1x49 h PRO 42 Ca -0.55 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.59 1x49 h PRO 42 Cb 1.33 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.44 1x49 h PRO 42 CO 0.58 0.48 -0.16 1.12 -0.23 0.00 0.00 178.00 179.79 1x49 h HIS 43 N -0.50 -0.42 -3.59 1.56 2.07 -2.06 -3.39 115.15 108.82 1x49 h HIS 43 Ca -0.00 0.01 -0.67 0.00 -2.85 0.00 0.00 60.37 56.85 1x49 h HIS 43 Cb 0.49 0.17 -0.27 0.00 2.57 0.00 0.00 27.41 30.38 1x49 h HIS 43 CO 0.10 -0.24 -0.64 -0.51 -3.07 0.00 0.00 177.93 173.57 1x49 s ASP 44 N -4.93 5.02 -0.37 3.10 1.11 -1.25 -5.07 116.67 114.28 1x49 s ASP 44 Ca -0.15 -0.70 -0.13 0.00 0.18 0.00 0.00 52.55 51.75 1x49 s ASP 44 Cb 0.07 -1.86 0.00 0.00 1.07 0.00 0.00 42.92 42.21 1x49 s ASP 44 CO 0.66 -0.17 0.26 -0.13 1.18 0.00 0.00 175.17 176.96 1x49 s ARG 45 N 1.48 3.20 -0.39 8.23 1.81 -1.25 -3.09 118.95 128.94 1x49 s ARG 45 Ca 0.03 -0.85 -0.24 0.00 -1.72 0.00 0.00 55.73 52.95 1x49 s ARG 45 Cb -0.17 -3.85 0.01 0.00 -0.45 0.00 0.00 34.95 30.49 1x49 s ARG 45 CO 0.02 -0.59 0.81 1.03 -0.68 0.00 0.00 175.30 175.88 1x49 s ARG 46 N 1.68 3.68 -0.21 3.54 1.81 -1.25 -4.71 118.95 123.50 1x49 s ARG 46 Ca 0.05 0.24 -0.18 0.00 -1.72 0.00 0.00 55.73 54.12 1x49 s ARG 46 Cb -0.18 -3.84 -0.03 0.00 -0.45 0.00 0.00 34.95 30.44 1x49 s ARG 46 CO 0.10 -0.94 0.51 -0.06 -0.68 0.00 0.00 175.30 174.22 1x49 s PHE 47 N 3.22 3.36 0.06 -0.53 0.40 -1.07 -1.98 117.98 121.43 1x49 s PHE 47 Ca 0.32 0.74 -0.16 0.00 -0.60 0.00 0.00 56.93 57.23 1x49 s PHE 47 Cb -0.13 -2.66 -0.06 0.00 0.51 0.00 0.00 43.02 40.68 1x49 s PHE 47 CO 0.19 -0.11 0.49 0.99 0.70 0.00 0.00 175.22 177.48 1x49 s THR 48 N 1.69 4.89 0.05 0.64 2.01 -1.11 -2.20 115.64 121.61 1x49 s THR 48 Ca 0.23 0.96 -0.03 0.00 0.31 0.00 0.00 61.69 63.17 1x49 s THR 48 Cb -0.15 -3.78 -0.03 0.00 0.01 0.00 0.00 72.50 68.54 1x49 s THR 48 CO 0.09 0.50 0.01 -0.36 -0.69 0.00 0.00 174.62 174.18 1x49 s PHE 49 N -1.17 0.43 -0.10 4.92 0.40 -0.28 -2.34 117.98 119.84 1x49 s PHE 49 Ca 0.29 -0.94 -0.14 0.00 -0.60 0.00 0.00 56.93 55.54 1x49 s PHE 49 Cb -0.17 -0.31 0.03 0.00 0.51 0.00 0.00 43.02 43.08 1x49 s PHE 49 CO 0.17 -0.40 0.37 1.14 0.70 0.00 0.00 175.22 177.20 1x49 s GLN 50 N -3.75 0.54 0.16 0.44 -2.07 -1.14 -0.34 119.66 113.50 1x49 s GLN 50 Ca 0.05 0.29 0.05 0.00 -1.82 0.00 0.00 55.36 53.93 1x49 s GLN 50 Cb 0.06 0.25 -0.04 0.00 -1.09 0.00 0.00 33.01 32.20 1x49 s GLN 50 CO -0.10 -0.11 0.14 0.08 -1.32 0.00 0.00 175.29 173.99 1x49 s VAL 51 N -0.34 4.54 -0.13 3.63 1.01 -1.26 -0.93 120.40 126.92 1x49 s VAL 51 Ca -0.05 -1.04 -0.01 0.00 0.00 0.00 0.00 61.98 60.88 1x49 s VAL 51 Cb -0.03 -3.32 0.04 0.00 0.00 0.00 0.00 36.38 33.07 1x49 s VAL 51 CO 0.02 -0.10 -0.04 -0.76 0.00 0.00 0.00 175.10 174.23 1x49 s LEU 52 N -3.08 1.23 -0.06 3.92 1.02 0.12 -2.51 118.68 119.32 1x49 s LEU 52 Ca 0.31 -0.46 0.06 0.00 0.02 0.00 0.00 54.13 54.05 1x49 s LEU 52 Cb -0.10 -0.76 -0.01 0.00 0.02 0.00 0.00 46.19 45.34 1x49 s LEU 52 CO 0.24 -0.18 -0.23 -0.63 0.02 0.00 0.00 176.35 175.56 1x49 s ILE 53 N 1.75 2.26 -1.62 -0.59 1.01 -1.12 -0.95 121.20 121.95 1x49 s ILE 53 Ca 0.03 -1.00 -0.15 0.00 0.00 0.00 0.00 60.65 59.53 1x49 s ILE 53 Cb -0.14 -1.83 0.12 0.00 0.01 0.00 0.00 42.46 40.61 1x49 s ILE 53 CO -0.07 0.57 0.82 -0.67 0.00 0.00 0.00 174.94 175.59 1x49 n ASP 54 N 2.83 -3.53 -2.69 3.58 2.03 -1.21 0.07 116.55 117.63 1x49 n ASP 54 Ca -0.17 -0.93 -0.19 0.00 0.52 0.00 0.00 54.79 54.02 1x49 n ASP 54 Cb 0.52 -3.19 0.04 0.00 -0.72 0.00 0.00 41.12 37.77 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 -4.79 -4.64 -0.67 1.02 -1.26 -5.01 120.64 100.81 1x49 n GLU 55 Ca 0.02 0.74 -0.31 0.00 -0.02 0.00 0.00 57.16 57.60 1x49 n GLU 55 Cb 0.52 -5.31 -0.12 0.00 -0.02 0.00 0.00 31.44 26.51 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 -5.66 2.20 -0.40 3.49 2.20 0.11 -5.10 119.74 116.58 1x49 s LYS 56 Ca 0.32 -0.91 -0.15 0.00 -0.36 0.00 0.00 55.97 54.87 1x49 s LYS 56 Cb -0.14 -2.26 0.01 0.00 -1.51 0.00 0.00 37.83 33.93 1x49 s LYS 56 CO 0.39 0.56 0.31 -1.21 -0.36 0.00 0.00 175.35 175.04 1x49 s GLU 57 N -1.39 3.11 0.39 4.03 2.02 -1.26 -2.78 118.70 122.82 1x49 s GLU 57 Ca 0.15 -0.89 -0.04 0.00 0.02 0.00 0.00 54.97 54.21 1x49 s GLU 57 Cb -0.11 -3.94 -0.04 0.00 0.10 0.00 0.00 34.13 30.14 1x49 s GLU 57 CO 0.05 -0.70 0.67 -0.06 0.02 0.00 0.00 175.26 175.24 1x49 s PHE 58 N 1.76 3.52 -0.38 1.61 0.40 -1.05 -5.01 117.98 118.83 1x49 s PHE 58 Ca 0.06 0.66 -0.28 0.00 -0.60 0.00 0.00 56.93 56.77 1x49 s PHE 58 Cb -0.18 -2.15 -0.01 0.00 0.51 0.00 0.00 43.02 41.18 1x49 s PHE 58 CO 0.11 -0.05 1.72 -1.25 0.70 0.00 0.00 175.22 176.44 1x49 s PRO 59 N -4.29 3.31 0.97 0.24 0.04 -1.26 -4.62 135.00 129.39 1x49 s PRO 59 Ca 0.45 1.22 -0.12 0.00 0.04 0.00 0.00 61.00 62.59 1x49 s PRO 59 Cb -0.10 -4.18 0.16 0.00 0.04 0.00 0.00 34.50 30.42 1x49 s PRO 59 CO 0.38 -1.89 0.31 -0.85 0.04 0.00 0.00 177.00 174.98 1x49 n GLU 60 N 8.44 -2.13 -3.44 4.56 0.00 -1.26 -4.88 120.64 121.92 1x49 n GLU 60 Ca 0.21 -0.63 -0.13 0.00 0.00 0.00 0.00 57.16 56.61 1x49 n GLU 60 Cb 0.48 -1.43 -0.03 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 -2.06 -1.65 0.27 -1.84 0.00 0.54 -4.88 121.76 112.14 1x49 s ALA 61 Ca 0.33 0.68 -0.02 0.00 0.00 0.00 0.00 51.96 52.94 1x49 s ALA 61 Cb -0.05 0.69 -0.04 0.00 0.00 0.00 0.00 23.12 23.71 1x49 s ALA 61 CO 0.30 -0.69 0.49 0.15 0.00 0.00 0.00 175.76 176.01 1x49 s LYS 62 N -3.24 3.56 -0.11 0.00 1.02 -1.26 -1.12 119.74 118.59 1x49 s LYS 62 Ca -0.01 -0.19 -0.18 0.00 0.02 0.00 0.00 55.97 55.61 1x49 s LYS 62 Cb -0.01 -2.72 0.04 0.00 -0.52 0.00 0.00 37.83 34.62 1x49 s LYS 62 CO -0.09 0.27 0.45 0.20 -0.92 0.00 0.00 175.35 175.26 1x49 s GLY 63 N -3.33 -0.32 0.15 -3.33 0.00 -0.93 -4.70 107.32 94.85 1x49 s GLY 63 Ca 0.41 1.03 -0.27 0.00 0.00 0.00 0.00 44.72 45.88 1x49 s GLY 63 CO 0.31 0.82 1.57 -0.09 0.00 0.00 0.00 173.10 175.70 1x49 h ARG 64 N 4.66 -0.29 -6.68 2.90 2.43 -1.88 -2.85 114.38 112.68 1x49 h ARG 64 Ca -0.28 0.02 -0.66 0.00 -0.81 0.00 0.00 59.98 58.25 1x49 h ARG 64 Cb 1.17 0.07 -0.19 0.00 -0.42 0.00 0.00 29.97 30.60 1x49 h ARG 64 CO 0.29 -0.19 -0.81 -1.54 -1.51 0.00 0.00 179.97 176.21 1x49 s SER 65 N -5.09 3.71 0.18 -3.80 1.04 -1.26 -4.58 113.70 103.89 1x49 s SER 65 Ca -0.14 -0.69 -0.11 0.00 0.48 0.00 0.00 55.95 55.48 1x49 s SER 65 Cb 0.12 -0.43 0.21 0.00 0.10 0.00 0.00 66.02 66.03 1x49 s SER 65 CO 0.65 0.15 1.14 0.29 0.98 0.00 0.00 173.24 176.45 1x49 n LYS 66 N 0.53 -0.15 -0.03 4.02 4.76 -1.26 0.99 118.16 127.02 1x49 n LYS 66 Ca -0.14 1.13 -0.11 0.00 -2.87 0.00 0.00 58.31 56.32 1x49 n LYS 66 Cb 0.54 -1.68 -0.06 0.00 -1.84 0.00 0.00 35.03 31.99 1x49 n LYS 66 CO 0.00 0.00 0.00 0.37 -1.37 0.00 0.00 177.40 176.40 1x49 h GLN 67 N 0.00 0.21 -0.98 1.97 5.75 -1.95 -2.76 115.11 117.35 1x49 h GLN 67 Ca 0.28 -0.04 0.21 0.00 -0.15 0.00 0.00 58.65 58.95 1x49 h GLN 67 Cb 0.46 -0.03 -0.09 0.00 1.07 0.00 0.00 27.48 28.89 1x49 h GLN 67 CO -0.73 0.33 0.62 1.49 -2.65 0.00 0.00 178.83 177.88 1x49 h GLU 68 N 0.05 0.56 -0.71 1.69 4.57 0.28 0.75 114.58 121.75 1x49 h GLU 68 Ca 0.04 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.17 1x49 h GLU 68 Cb 0.20 -0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 28.63 1x49 h GLU 68 CO -0.00 0.37 0.36 0.00 -1.18 0.00 0.00 179.01 178.55 1x49 h ALA 69 N 1.63 0.92 -0.67 2.92 0.00 -0.58 -2.51 119.26 120.97 1x49 h ALA 69 Ca 0.55 -0.14 0.07 0.00 0.00 0.00 0.00 54.91 55.39 1x49 h ALA 69 Cb 1.12 -0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.57 1x49 h ALA 69 CO -0.30 0.47 0.36 0.00 0.00 0.00 0.00 179.25 179.77 1x49 h ARG 70 N 0.99 0.63 -0.30 0.00 3.08 -0.75 -0.67 114.38 117.37 1x49 h ARG 70 Ca 0.25 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.25 1x49 h ARG 70 Cb 0.09 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 29.99 1x49 h ARG 70 CO -0.03 0.42 0.15 -0.97 -1.07 0.00 0.00 179.97 178.46 1x49 h ASN 71 N 0.65 0.38 0.82 7.04 -0.73 -1.29 -2.83 115.58 119.63 1x49 h ASN 71 Ca 0.31 -0.12 -0.04 0.00 1.87 0.00 0.00 56.30 58.32 1x49 h ASN 71 Cb 0.23 -0.10 0.00 0.00 0.27 0.00 0.00 38.32 38.73 1x49 h ASN 71 CO -0.21 0.39 -0.45 0.00 -0.37 0.00 0.00 177.43 176.80 1x49 h ALA 72 N 1.01 -1.29 -1.03 1.57 0.00 -0.99 -2.29 119.26 116.24 1x49 h ALA 72 Ca 0.10 -0.25 0.39 0.00 0.00 0.00 0.00 54.91 55.16 1x49 h ALA 72 Cb 0.11 0.53 -0.17 0.00 0.00 0.00 0.00 17.79 18.26 1x49 h ALA 72 CO -0.01 -1.22 0.57 0.00 0.00 0.00 0.00 179.25 178.58 1x49 h ALA 73 N -1.32 2.15 -0.27 0.00 0.00 -1.15 1.52 119.26 120.19 1x49 h ALA 73 Ca -0.11 0.24 -0.11 0.00 0.00 0.00 0.00 54.91 54.93 1x49 h ALA 73 Cb 0.92 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.97 1x49 h ALA 73 CO 0.15 -0.89 -0.29 0.00 0.00 0.00 0.00 179.25 178.23 1x49 h ALA 74 N 1.93 1.00 -0.70 0.00 0.00 -1.21 -3.08 119.26 117.20 1x49 h ALA 74 Ca 0.82 -0.37 0.15 0.00 0.00 0.00 0.00 54.91 55.50 1x49 h ALA 74 Cb 2.12 -0.12 -0.11 0.00 0.00 0.00 0.00 17.79 19.68 1x49 h ALA 74 CO -0.70 0.60 0.12 -0.22 0.00 0.00 0.00 179.25 179.05 1x49 h LYS 75 N 0.48 0.21 -0.56 0.00 3.64 0.27 0.35 116.57 120.97 1x49 h LYS 75 Ca 0.06 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.33 1x49 h LYS 75 Cb 0.74 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.49 1x49 h LYS 75 CO 0.06 0.14 -0.04 -0.07 -2.27 0.00 0.00 179.45 177.27 1x49 h LEU 76 N 0.22 0.98 0.57 5.20 3.38 -1.47 -1.94 115.31 122.25 1x49 h LEU 76 Ca 0.38 -0.29 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 1x49 h LEU 76 Cb 0.64 -0.26 0.01 0.00 0.09 0.00 0.00 40.66 41.13 1x49 h LEU 76 CO -0.51 1.05 -0.28 0.00 0.09 0.00 0.00 178.44 178.80 1x49 h ALA 77 N 1.04 -0.92 -0.96 1.53 0.00 -0.89 -2.92 119.26 116.14 1x49 h ALA 77 Ca 0.16 -0.17 0.21 0.00 0.00 0.00 0.00 54.91 55.11 1x49 h ALA 77 Cb 0.58 0.30 -0.11 0.00 0.00 0.00 0.00 17.79 18.55 1x49 h ALA 77 CO 0.03 -0.86 0.54 0.28 0.00 0.00 0.00 179.25 179.25 1x49 h VAL 78 N -1.00 0.61 -0.88 0.00 2.07 -0.48 0.24 116.25 116.81 1x49 h VAL 78 Ca -0.08 -0.21 0.10 0.00 0.82 0.00 0.00 66.70 67.33 1x49 h VAL 78 Cb 0.59 -0.06 -0.06 0.00 -1.52 0.00 0.00 31.29 30.23 1x49 h VAL 78 CO 0.13 0.11 0.57 0.44 0.02 0.00 0.00 177.57 178.84 1x49 h ASP 79 N 0.61 0.77 0.12 0.57 5.19 -1.34 -1.63 116.42 120.72 1x49 h ASP 79 Ca 0.58 0.02 -0.01 0.00 -0.62 0.00 0.00 57.03 57.01 1x49 h ASP 79 Cb 1.01 -0.14 0.00 0.00 0.18 0.00 0.00 39.33 40.39 1x49 h ASP 79 CO -0.44 0.45 -0.06 0.40 -3.12 0.00 0.00 179.24 176.47 1x49 h ILE 80 N 0.85 0.90 -0.56 0.35 2.04 -0.36 -3.34 117.51 117.39 1x49 h ILE 80 Ca 0.41 -1.28 0.10 0.00 1.00 0.00 0.00 64.86 65.09 1x49 h ILE 80 Cb 0.44 1.57 -0.11 0.00 -0.74 0.00 0.00 36.82 37.98 1x49 h ILE 80 CO -0.17 0.25 -0.37 -0.07 0.00 0.00 0.00 178.15 177.79 1x49 h LEU 81 N -0.88 -1.26 -1.64 1.44 3.38 -1.05 0.54 115.31 115.84 1x49 h LEU 81 Ca -0.02 0.23 0.48 0.00 0.09 0.00 0.00 57.88 58.66 1x49 h LEU 81 Cb 0.54 0.60 -0.07 0.00 0.09 0.00 0.00 40.66 41.82 1x49 h LEU 81 CO 0.03 -0.32 1.22 -0.67 0.09 0.00 0.00 178.44 178.79 1x49 n ASP 82 N -5.42 0.00 -0.06 -0.43 -0.08 -0.63 0.16 116.55 110.09 1x49 n ASP 82 Ca 0.03 0.84 -0.05 0.00 -1.51 0.00 0.00 54.79 54.10 1x49 n ASP 82 Cb 0.35 -0.41 -0.11 0.00 2.34 0.00 0.00 41.12 43.29 1x49 n ASP 82 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1x49 n ASN 83 N -3.60 1.70 -3.10 1.67 3.02 0.13 -5.00 115.26 110.08 1x49 n ASN 83 Ca 0.37 0.00 -0.21 0.00 -0.03 0.00 0.00 54.58 54.71 1x49 n ASN 83 Cb 1.72 0.93 0.01 0.00 -0.61 0.00 0.00 39.78 41.82 1x49 n ASN 83 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1x49 n GLU 84 N -2.44 -3.59 -1.56 3.52 1.02 0.43 -4.85 120.64 113.17 1x49 n GLU 84 Ca -0.20 0.63 -0.35 0.00 -0.02 0.00 0.00 57.16 57.22 1x49 n GLU 84 Cb 0.87 -5.36 0.06 0.00 -0.02 0.00 0.00 31.44 26.99 1x49 n GLU 84 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1x49 n ASN 85 N -2.27 7.36 -4.00 1.62 4.13 -1.26 -5.02 115.26 115.83 1x49 n ASN 85 Ca -0.07 -3.80 -0.55 0.00 1.68 0.00 0.00 54.58 51.85 1x49 n ASN 85 Cb 0.58 -0.94 -0.08 0.00 -1.54 0.00 0.00 39.78 37.81 1x49 n ASN 85 CO 0.00 0.00 0.00 1.17 0.28 0.00 0.00 177.26 178.71 1x49 n LYS 86 N -0.80 0.00 -1.50 3.52 0.00 -1.26 -4.65 118.16 113.47 1x49 n LYS 86 Ca 0.59 0.00 -0.45 0.00 0.00 0.00 0.00 58.31 58.44 1x49 n LYS 86 Cb 0.58 -1.30 -0.06 0.00 0.00 0.00 0.00 35.03 34.25 1x49 n LYS 86 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 1x49 n VAL 87 N 2.30 0.15 -3.17 3.15 0.31 -1.26 -4.87 118.33 114.94 1x49 n VAL 87 Ca 0.22 -0.39 -0.44 0.00 -0.01 0.00 0.00 64.34 63.71 1x49 n VAL 87 Cb 0.01 -1.97 0.00 0.00 -0.91 0.00 0.00 33.84 30.97 1x49 n VAL 87 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1x49 n ASP 88 N 11.57 5.61 -4.45 4.52 2.03 -1.26 -4.99 116.55 129.58 1x49 n ASP 88 Ca 0.40 -3.10 -0.45 0.00 0.52 0.00 0.00 54.79 52.17 1x49 n ASP 88 Cb 0.32 -1.40 -0.14 0.00 -0.72 0.00 0.00 41.12 39.18 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x49 s HIS 90 N 8.46 3.47 0.08 0.00 -3.43 -1.26 -5.03 115.29 117.58 1x49 s HIS 90 Ca 1.31 1.37 -0.05 0.00 -0.80 0.00 0.00 55.06 56.89 1x49 s HIS 90 Cb -1.27 -3.38 -0.02 0.00 -1.43 0.00 0.00 32.58 26.48 1x49 s HIS 90 CO 0.52 -1.09 0.10 -0.08 -2.00 0.00 0.00 174.74 172.18 1x49 s THR 91 N 0.91 0.16 0.51 -5.38 -1.32 -1.26 -5.15 115.64 104.12 1x49 s THR 91 Ca 0.57 -1.52 -0.22 0.00 -1.21 0.00 0.00 61.69 59.32 1x49 s THR 91 Cb -0.29 -1.52 -0.06 0.00 -1.51 0.00 0.00 72.50 69.13 1x49 s THR 91 CO 0.30 -0.75 1.23 -0.44 -2.21 0.00 0.00 174.62 172.75 1x49 s SER 92 N -2.91 5.70 0.00 8.08 0.01 -1.26 -4.92 113.70 118.39 1x49 s SER 92 Ca 0.09 2.46 0.00 0.00 1.31 0.00 0.00 55.95 59.80 1x49 s SER 92 Cb 0.06 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.68 1x49 s SER 92 CO -0.09 -1.25 0.00 0.61 0.41 0.00 0.00 173.24 172.92 1x49 n GLY 93 N 0.53 3.57 3.55 3.44 0.00 -1.26 -4.99 105.19 110.03 1x49 n GLY 93 Ca 0.10 -1.82 -0.33 0.00 0.00 0.00 0.00 46.02 43.96 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 -3.15 2.59 -0.38 1.61 0.04 -1.26 -4.91 135.00 129.54 1x49 s PRO 94 Ca 0.00 0.21 0.02 0.00 0.04 0.00 0.00 61.00 61.27 1x49 s PRO 94 Cb 0.00 -4.69 0.11 0.00 0.04 0.00 0.00 34.50 29.97 1x49 s PRO 94 CO 0.00 -3.03 0.14 0.45 0.04 0.00 0.00 177.00 174.61 1x49 s SER 95 N 8.10 4.14 -1.11 6.66 0.15 -1.26 -4.82 113.70 125.56 1x49 s SER 95 Ca 0.69 -2.19 -0.01 0.00 0.70 0.00 0.00 55.95 55.14 1x49 s SER 95 Cb -0.10 -1.19 -0.01 0.00 -1.71 0.00 0.00 66.02 63.02 1x49 s SER 95 CO 0.11 -0.35 0.93 -0.24 1.20 0.00 0.00 173.24 174.89 1x49 n SER 96 N 4.15 -2.55 -0.81 5.45 2.88 -1.26 -5.17 113.62 116.31 1x49 n SER 96 Ca 0.03 -0.59 0.10 0.00 -1.33 0.00 0.00 58.87 57.08 1x49 n SER 96 Cb 0.39 -4.84 0.08 0.00 -0.75 0.00 0.00 64.21 59.09 1x49 n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42