#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 2.06 0.32 1.61 0.01 -1.26 -5.14 113.70 111.31 1x49 s SER 2 Ca 0.00 -0.29 0.04 0.00 1.31 0.00 0.00 55.95 57.01 1x49 s SER 2 Cb 0.00 -0.82 -0.06 0.00 0.21 0.00 0.00 66.02 65.35 1x49 s SER 2 CO 0.00 -0.09 0.04 -0.44 0.41 0.00 0.00 173.24 173.16 1x49 s SER 3 N 1.51 2.51 -0.56 2.44 0.01 -1.26 -5.08 113.70 113.27 1x49 s SER 3 Ca 0.01 -1.35 0.04 0.00 1.31 0.00 0.00 55.95 55.96 1x49 s SER 3 Cb -0.13 -0.11 0.39 0.00 0.21 0.00 0.00 66.02 66.37 1x49 s SER 3 CO -0.06 -0.56 1.25 0.61 0.41 0.00 0.00 173.24 174.89 1x49 n GLY 4 N -0.69 5.86 3.14 3.44 0.00 -1.26 -4.97 105.19 110.72 1x49 n GLY 4 Ca -0.03 -2.72 -0.37 0.00 0.00 0.00 0.00 46.02 42.90 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 -3.04 5.31 -0.02 1.61 0.01 -1.26 -5.06 113.70 111.25 1x49 s SER 5 Ca 0.48 -1.94 0.01 0.00 1.31 0.00 0.00 55.95 55.81 1x49 s SER 5 Cb 0.37 -1.85 0.02 0.00 0.21 0.00 0.00 66.02 64.76 1x49 s SER 5 CO -0.21 -0.54 -0.01 -0.94 0.41 0.00 0.00 173.24 171.95 1x49 s SER 6 N 1.90 0.37 0.00 2.44 1.04 -1.26 -4.99 113.70 113.21 1x49 s SER 6 Ca 0.07 -0.03 0.00 0.00 0.48 0.00 0.00 55.95 56.46 1x49 s SER 6 Cb -0.23 -0.15 0.00 0.00 0.10 0.00 0.00 66.02 65.74 1x49 s SER 6 CO -0.03 -0.05 0.00 0.61 0.98 0.00 0.00 173.24 174.75 1x49 n GLY 7 N 3.71 -0.56 0.09 7.32 0.00 -1.26 -5.01 105.19 109.47 1x49 n GLY 7 Ca -0.22 0.33 -0.12 0.00 0.00 0.00 0.00 46.02 46.02 1x49 n GLY 7 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1x49 h MET 8 N 0.00 -0.09 -5.86 1.61 0.00 -2.08 -3.44 114.93 105.08 1x49 h MET 8 Ca 0.00 0.01 -0.63 0.00 0.00 0.00 0.00 59.70 59.07 1x49 h MET 8 Cb 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 31.60 31.56 1x49 h MET 8 CO 0.00 0.46 -0.34 0.00 0.00 0.00 0.00 176.91 177.02 1x49 s ALA 9 N -3.74 3.80 -0.24 6.32 0.00 -1.26 -5.08 121.76 121.56 1x49 s ALA 9 Ca -0.15 -0.46 -0.06 0.00 0.00 0.00 0.00 51.96 51.30 1x49 s ALA 9 Cb 0.00 -2.16 -0.02 0.00 0.00 0.00 0.00 23.12 20.95 1x49 s ALA 9 CO 0.60 0.57 0.01 -1.54 0.00 0.00 0.00 175.76 175.41 1x49 s SER 10 N -1.23 4.72 -0.69 0.00 1.04 -1.26 -4.84 113.70 111.44 1x49 s SER 10 Ca 0.22 -0.32 0.01 0.00 0.48 0.00 0.00 55.95 56.34 1x49 s SER 10 Cb -0.14 -1.83 0.38 0.00 0.10 0.00 0.00 66.02 64.53 1x49 s SER 10 CO 0.11 -0.03 1.69 -0.90 0.98 0.00 0.00 173.24 175.08 1x49 n ASP 11 N 4.86 6.49 -4.77 7.02 5.68 -1.26 -5.04 116.55 129.53 1x49 n ASP 11 Ca -0.17 -3.79 -0.41 0.00 -0.50 0.00 0.00 54.79 49.91 1x49 n ASP 11 Cb 0.51 -0.84 -0.01 0.00 -1.14 0.00 0.00 41.12 39.64 1x49 n ASP 11 CO 0.00 0.00 0.00 -0.89 -1.33 0.00 0.00 177.20 174.98 1x49 s THR 12 N -5.24 2.31 -1.15 2.12 2.01 -1.26 -4.87 115.64 109.56 1x49 s THR 12 Ca 0.51 0.30 -0.23 0.00 0.31 0.00 0.00 61.69 62.58 1x49 s THR 12 Cb 0.43 -3.19 -0.08 0.00 0.01 0.00 0.00 72.50 69.66 1x49 s THR 12 CO -0.33 0.07 1.94 -2.16 -0.69 0.00 0.00 174.62 173.45 1x49 s PRO 13 N -1.67 2.50 -0.11 4.92 0.04 -1.26 -3.77 135.00 135.65 1x49 s PRO 13 Ca 0.53 -1.07 -0.00 0.00 0.04 0.00 0.00 61.00 60.50 1x49 s PRO 13 Cb -0.44 -5.22 -0.00 0.00 0.04 0.00 0.00 34.50 28.87 1x49 s PRO 13 CO 0.57 -3.92 0.10 0.41 0.04 0.00 0.00 177.00 174.19 1x49 n GLY 14 N 5.92 0.20 0.31 0.56 0.00 -1.26 -4.94 105.19 105.98 1x49 n GLY 14 Ca 0.44 -0.15 -0.15 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.05 -0.69 0.07 1.61 3.04 -1.96 -2.77 116.94 116.20 1x49 h PHE 15 Ca -0.04 -0.02 -0.00 0.00 3.98 0.00 0.00 57.97 61.89 1x49 h PHE 15 Cb 1.02 0.23 0.00 0.00 2.56 0.00 0.00 35.95 39.76 1x49 h PHE 15 CO 0.03 -0.37 -0.04 1.88 -2.02 0.00 0.00 178.31 177.80 1x49 h TYR 16 N -0.94 -0.09 -1.16 0.41 0.05 -1.94 -2.04 116.97 111.26 1x49 h TYR 16 Ca -0.08 -0.00 0.34 0.00 0.05 0.00 0.00 58.73 59.04 1x49 h TYR 16 Cb 0.63 0.03 -0.05 0.00 1.01 0.00 0.00 36.73 38.36 1x49 h TYR 16 CO -0.00 -0.03 0.89 0.52 -1.05 0.00 0.00 178.16 178.49 1x49 h MET 17 N -0.13 0.00 0.04 4.88 2.86 -1.83 0.94 114.93 121.69 1x49 h MET 17 Ca -0.01 0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.40 1x49 h MET 17 Cb 0.10 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.76 1x49 h MET 17 CO 0.02 0.00 -1.02 -0.44 1.06 0.00 0.00 176.91 176.52 1x49 h ASP 18 N 0.00 0.35 0.12 1.22 5.19 -1.07 -3.24 116.42 118.99 1x49 h ASP 18 Ca 0.55 -0.32 -0.12 0.00 -0.62 0.00 0.00 57.03 56.52 1x49 h ASP 18 Cb 2.33 -0.11 -0.01 0.00 0.18 0.00 0.00 39.33 41.72 1x49 h ASP 18 CO -0.01 1.17 -0.41 0.11 -3.12 0.00 0.00 179.24 176.99 1x49 h LYS 19 N 0.11 0.37 0.78 3.56 1.57 0.11 -2.90 116.57 120.18 1x49 h LYS 19 Ca -0.08 -0.18 -0.04 0.00 -1.87 0.00 0.00 60.65 58.48 1x49 h LYS 19 Cb 1.70 -0.00 0.01 0.00 0.08 0.00 0.00 32.23 34.02 1x49 h LYS 19 CO 0.16 0.72 -0.38 -0.07 -0.57 0.00 0.00 179.45 179.32 1x49 h LEU 20 N 0.31 -0.89 -0.59 2.94 3.38 -1.35 -2.75 115.31 116.37 1x49 h LEU 20 Ca 0.03 0.03 0.12 0.00 0.09 0.00 0.00 57.88 58.15 1x49 h LEU 20 Cb 0.86 0.23 -0.11 0.00 0.09 0.00 0.00 40.66 41.73 1x49 h LEU 20 CO 0.07 -0.62 -0.07 -1.13 0.09 0.00 0.00 178.44 176.78 1x49 h ASN 21 N -1.08 -0.40 -0.10 -0.43 -0.73 -1.62 0.68 115.58 111.90 1x49 h ASN 21 Ca -0.11 0.16 0.03 0.00 1.87 0.00 0.00 56.30 58.25 1x49 h ASN 21 Cb 0.80 0.31 -0.00 0.00 0.27 0.00 0.00 38.32 39.70 1x49 h ASN 21 CO 0.18 -0.15 0.35 0.11 -0.37 0.00 0.00 177.43 177.54 1x49 h LYS 22 N 0.06 0.00 0.06 6.67 1.57 -1.45 -0.55 116.57 122.92 1x49 h LYS 22 Ca 0.30 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.70 1x49 h LYS 22 Cb 0.47 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.73 1x49 h LYS 22 CO -0.55 0.00 -2.20 0.98 -0.57 0.00 0.00 179.45 177.11 1x49 n TYR 23 N -3.12 0.65 0.27 -1.35 4.19 0.21 -3.49 117.16 114.54 1x49 n TYR 23 Ca 0.00 0.15 0.11 0.00 3.31 0.00 0.00 57.90 61.47 1x49 n TYR 23 Cb 0.43 -1.08 0.75 0.00 0.49 0.00 0.00 39.34 39.92 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 -0.06 0.00 0.00 2.98 0.11 0.67 -0.36 114.38 117.72 1x49 h ARG 24 Ca -0.50 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 59.56 1x49 h ARG 24 Cb 1.92 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 33.00 1x49 h ARG 24 CO -0.03 0.01 -0.14 1.96 0.10 0.00 0.00 179.97 181.86 1x49 h GLN 25 N 0.00 0.00 0.34 0.08 4.20 -1.39 -0.08 115.11 118.25 1x49 h GLN 25 Ca -0.00 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.71 1x49 h GLN 25 Cb 0.01 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.77 1x49 h GLN 25 CO 0.00 0.77 -0.33 0.52 -0.67 0.00 0.00 178.83 179.13 1x49 h MET 26 N -1.00 -0.66 -0.00 1.46 2.86 -1.54 -3.19 114.93 112.86 1x49 h MET 26 Ca -0.04 0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1x49 h MET 26 Cb 0.82 0.15 -0.00 0.00 0.06 0.00 0.00 31.60 32.63 1x49 h MET 26 CO -0.02 -0.44 -0.00 0.45 1.06 0.00 0.00 176.91 177.95 1x49 h HIS 27 N -0.69 0.01 0.00 -0.22 3.86 -1.24 -3.49 115.15 113.38 1x49 h HIS 27 Ca -0.02 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.19 1x49 h HIS 27 Cb 0.62 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.09 1x49 h HIS 27 CO -0.19 0.56 0.00 0.41 0.86 0.00 0.00 177.93 179.57 1x49 n GLY 28 N 0.40 0.93 3.93 2.45 0.00 -0.17 -5.07 105.19 107.66 1x49 n GLY 28 Ca -0.09 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.76 2.60 -0.31 1.61 -7.23 -0.45 -5.01 120.40 109.85 1x49 s VAL 29 Ca 0.00 -1.23 -0.06 0.00 -1.81 0.00 0.00 61.98 58.87 1x49 s VAL 29 Cb 0.00 -2.84 0.02 0.00 0.56 0.00 0.00 36.38 34.12 1x49 s VAL 29 CO 0.00 0.00 0.09 0.00 -0.31 0.00 0.00 175.10 174.88 1x49 s ALA 30 N -2.49 3.04 -0.21 1.32 0.00 -1.26 -4.74 121.76 117.43 1x49 s ALA 30 Ca 0.50 -1.57 -0.09 0.00 0.00 0.00 0.00 51.96 50.80 1x49 s ALA 30 Cb -0.05 -2.18 -0.04 0.00 0.00 0.00 0.00 23.12 20.84 1x49 s ALA 30 CO 0.30 -1.09 0.11 0.42 0.00 0.00 0.00 175.76 175.50 1x49 s ILE 31 N 1.45 5.08 -0.04 0.00 1.01 -1.25 -2.69 121.20 124.77 1x49 s ILE 31 Ca 0.01 0.08 0.03 0.00 0.00 0.00 0.00 60.65 60.77 1x49 s ILE 31 Cb -0.18 -3.33 0.00 0.00 0.01 0.00 0.00 42.46 38.96 1x49 s ILE 31 CO 0.02 0.40 -0.12 -0.89 0.00 0.00 0.00 174.94 174.35 1x49 s THR 32 N 0.75 1.05 -0.45 2.92 2.01 -0.22 -4.91 115.64 116.79 1x49 s THR 32 Ca 0.06 -0.50 -0.11 0.00 0.31 0.00 0.00 61.69 61.45 1x49 s THR 32 Cb -0.13 -0.92 0.09 0.00 0.01 0.00 0.00 72.50 71.55 1x49 s THR 32 CO 0.02 0.32 0.32 -0.31 -0.69 0.00 0.00 174.62 174.27 1x49 s TYR 33 N 0.20 3.33 -0.05 4.92 1.51 -1.26 0.22 117.35 126.21 1x49 s TYR 33 Ca -0.05 -1.43 -0.28 0.00 -1.01 0.00 0.00 57.07 54.30 1x49 s TYR 33 Cb -0.10 -3.14 -0.03 0.00 -0.11 0.00 0.00 41.96 38.58 1x49 s TYR 33 CO 0.01 -0.87 0.91 0.21 -1.11 0.00 0.00 175.55 174.70 1x49 s LYS 34 N 1.47 4.48 -0.64 -0.62 2.20 -0.32 -4.95 119.74 121.37 1x49 s LYS 34 Ca 0.04 1.26 -0.23 0.00 -0.36 0.00 0.00 55.97 56.67 1x49 s LYS 34 Cb -0.24 -3.49 0.06 0.00 -1.51 0.00 0.00 37.83 32.65 1x49 s LYS 34 CO 0.03 -0.11 0.99 -2.00 -0.36 0.00 0.00 175.35 173.91 1x49 s GLU 35 N 1.28 3.18 0.78 4.03 2.12 -1.26 -2.94 118.70 125.88 1x49 s GLU 35 Ca 0.47 -0.61 -0.12 0.00 0.36 0.00 0.00 54.97 55.07 1x49 s GLU 35 Cb -0.19 -4.18 0.06 0.00 0.26 0.00 0.00 34.13 30.08 1x49 s GLU 35 CO 0.22 -1.77 1.15 -0.51 -0.54 0.00 0.00 175.26 173.82 1x49 s LEU 36 N 4.23 2.61 0.00 2.70 1.43 -1.00 -5.05 118.68 123.60 1x49 s LEU 36 Ca 0.26 0.90 -0.15 0.00 -1.03 0.00 0.00 54.13 54.11 1x49 s LEU 36 Cb -0.15 -3.49 0.22 0.00 0.03 0.00 0.00 46.19 42.80 1x49 s LEU 36 CO 0.13 -1.75 0.77 -0.24 0.23 0.00 0.00 176.35 175.49 1x49 n SER 37 N -3.24 -1.80 -4.83 2.29 2.88 -1.26 -4.43 113.62 103.23 1x49 n SER 37 Ca 0.08 -0.97 -0.35 0.00 -1.33 0.00 0.00 58.87 56.29 1x49 n SER 37 Cb 0.60 -0.71 -0.07 0.00 -0.75 0.00 0.00 64.21 63.28 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 -2.40 5.16 -0.03 2.46 2.01 -1.26 -2.97 115.64 118.61 1x49 s THR 38 Ca 0.50 -0.02 0.01 0.00 0.31 0.00 0.00 61.69 62.50 1x49 s THR 38 Cb -0.05 -3.27 0.02 0.00 0.01 0.00 0.00 72.50 69.20 1x49 s THR 38 CO 0.39 0.54 -0.03 -0.44 -0.69 0.00 0.00 174.62 174.38 1x49 s SER 39 N -1.23 0.69 0.00 3.53 0.01 -0.54 -4.97 113.70 111.19 1x49 s SER 39 Ca 0.18 -0.09 0.00 0.00 1.31 0.00 0.00 55.95 57.35 1x49 s SER 39 Cb -0.12 -0.28 0.00 0.00 0.21 0.00 0.00 66.02 65.83 1x49 s SER 39 CO 0.07 -0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.30 1x49 n GLY 40 N 3.78 0.41 3.67 3.44 0.00 -1.26 -3.09 105.19 112.14 1x49 n GLY 40 Ca -0.23 -1.79 -0.29 0.00 0.00 0.00 0.00 46.02 43.72 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 -1.73 0.33 0.22 1.61 0.04 -1.13 -4.95 135.00 129.39 1x49 s PRO 41 Ca 0.00 0.49 -0.02 0.00 0.04 0.00 0.00 61.00 61.51 1x49 s PRO 41 Cb 0.00 -1.73 0.20 0.00 0.04 0.00 0.00 34.50 33.01 1x49 s PRO 41 CO 0.00 -2.79 1.58 -1.00 0.04 0.00 0.00 177.00 174.82 1x49 h PRO 42 N -1.94 0.55 0.10 0.56 0.13 -2.02 -3.29 132.00 126.09 1x49 h PRO 42 Ca -0.55 -0.29 -0.00 0.00 -0.87 0.00 0.00 66.00 64.28 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 0.88 -0.05 1.12 -0.23 0.00 0.00 178.00 180.30 1x49 h HIS 43 N 0.45 -0.12 -3.59 1.56 2.07 -2.05 -3.42 115.15 110.04 1x49 h HIS 43 Ca 0.03 -0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.88 1x49 h HIS 43 Cb 0.94 0.04 -0.26 0.00 2.57 0.00 0.00 27.41 30.70 1x49 h HIS 43 CO 0.04 0.39 -0.63 0.34 -3.07 0.00 0.00 177.93 174.99 1x49 s ASP 44 N -5.61 5.04 -0.17 3.10 -1.08 -1.24 -5.09 116.67 111.63 1x49 s ASP 44 Ca -0.14 -0.69 -0.08 0.00 -0.52 0.00 0.00 52.55 51.11 1x49 s ASP 44 Cb 0.01 -1.86 -0.04 0.00 -1.46 0.00 0.00 42.92 39.56 1x49 s ASP 44 CO 0.57 -0.18 0.10 -0.13 0.52 0.00 0.00 175.17 176.05 1x49 s ARG 45 N 1.49 3.90 -0.22 4.34 1.81 -1.26 -2.83 118.95 126.18 1x49 s ARG 45 Ca 0.03 -0.27 -0.02 0.00 -1.72 0.00 0.00 55.73 53.75 1x49 s ARG 45 Cb -0.17 -3.26 0.01 0.00 -0.45 0.00 0.00 34.95 31.09 1x49 s ARG 45 CO 0.02 0.40 -0.09 1.03 -0.68 0.00 0.00 175.30 175.97 1x49 s ARG 46 N 0.05 3.07 -0.16 3.54 1.81 -1.18 -4.79 118.95 121.29 1x49 s ARG 46 Ca 0.07 -0.81 -0.23 0.00 -1.72 0.00 0.00 55.73 53.05 1x49 s ARG 46 Cb -0.12 -2.89 -0.03 0.00 -0.45 0.00 0.00 34.95 31.47 1x49 s ARG 46 CO 0.00 -0.28 0.70 -0.06 -0.68 0.00 0.00 175.30 174.98 1x49 s PHE 47 N 1.37 3.44 0.10 -0.53 0.08 -0.86 -1.46 117.98 120.12 1x49 s PHE 47 Ca 0.03 1.09 -0.10 0.00 0.12 0.00 0.00 56.93 58.08 1x49 s PHE 47 Cb -0.15 -2.85 -0.06 0.00 -0.57 0.00 0.00 43.02 39.39 1x49 s PHE 47 CO -0.06 -0.12 0.42 0.99 -0.10 0.00 0.00 175.22 176.35 1x49 s THR 48 N 1.67 5.06 0.07 0.64 2.01 -1.16 -2.05 115.64 121.90 1x49 s THR 48 Ca 0.33 0.45 -0.08 0.00 0.31 0.00 0.00 61.69 62.71 1x49 s THR 48 Cb -0.16 -3.65 -0.01 0.00 0.01 0.00 0.00 72.50 68.69 1x49 s THR 48 CO 0.13 0.23 0.16 -0.36 -0.69 0.00 0.00 174.62 174.09 1x49 s PHE 49 N -1.46 0.18 0.06 4.92 0.40 -0.28 -2.38 117.98 119.43 1x49 s PHE 49 Ca 0.35 -0.58 -0.15 0.00 -0.60 0.00 0.00 56.93 55.95 1x49 s PHE 49 Cb -0.14 -0.09 0.03 0.00 0.51 0.00 0.00 43.02 43.33 1x49 s PHE 49 CO 0.19 -0.50 0.35 1.14 0.70 0.00 0.00 175.22 177.10 1x49 s GLN 50 N -3.61 0.90 0.18 0.44 -2.07 -1.15 0.22 119.66 114.57 1x49 s GLN 50 Ca 0.03 -0.54 0.09 0.00 -1.82 0.00 0.00 55.36 53.12 1x49 s GLN 50 Cb 0.04 0.40 -0.04 0.00 -1.09 0.00 0.00 33.01 32.31 1x49 s GLN 50 CO -0.10 -0.31 -0.10 0.08 -1.32 0.00 0.00 175.29 173.55 1x49 s VAL 51 N -2.90 3.18 -0.17 3.63 1.01 -1.26 -1.17 120.40 122.71 1x49 s VAL 51 Ca -0.03 -1.67 -0.01 0.00 0.00 0.00 0.00 61.98 60.27 1x49 s VAL 51 Cb 0.00 -2.58 0.05 0.00 0.00 0.00 0.00 36.38 33.85 1x49 s VAL 51 CO -0.05 -0.12 -0.02 -0.76 0.00 0.00 0.00 175.10 174.15 1x49 s LEU 52 N -2.85 1.48 -0.15 3.92 1.02 0.13 -2.48 118.68 119.75 1x49 s LEU 52 Ca 0.25 -0.72 0.00 0.00 0.02 0.00 0.00 54.13 53.68 1x49 s LEU 52 Cb -0.09 -0.79 -0.00 0.00 0.02 0.00 0.00 46.19 45.33 1x49 s LEU 52 CO 0.15 -0.23 -0.14 -0.63 0.02 0.00 0.00 176.35 175.51 1x49 s ILE 53 N 1.72 2.77 -1.31 -0.59 1.01 -1.16 -1.05 121.20 122.59 1x49 s ILE 53 Ca -0.00 -0.74 -0.05 0.00 0.00 0.00 0.00 60.65 59.86 1x49 s ILE 53 Cb -0.16 -2.17 0.01 0.00 0.01 0.00 0.00 42.46 40.15 1x49 s ILE 53 CO -0.07 0.51 1.02 -0.67 0.00 0.00 0.00 174.94 175.73 1x49 n ASP 54 N 3.96 -3.84 -2.22 3.58 -0.08 -1.10 -1.41 116.55 115.45 1x49 n ASP 54 Ca -0.19 -0.64 -0.20 0.00 -1.51 0.00 0.00 54.79 52.25 1x49 n ASP 54 Cb 0.52 -4.79 -0.01 0.00 2.34 0.00 0.00 41.12 39.17 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 -4.54 -1.58 -4.18 -0.67 1.02 -1.26 -4.98 120.64 104.45 1x49 n GLU 55 Ca -0.14 0.98 -0.32 0.00 -0.02 0.00 0.00 57.16 57.66 1x49 n GLU 55 Cb 0.61 -5.57 -0.08 0.00 -0.02 0.00 0.00 31.44 26.38 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 -4.90 2.85 -0.36 3.49 2.20 -0.50 -5.09 119.74 117.43 1x49 s LYS 56 Ca 0.00 -0.61 -0.12 0.00 -0.36 0.00 0.00 55.97 54.88 1x49 s LYS 56 Cb 0.00 -2.72 0.01 0.00 -1.51 0.00 0.00 37.83 33.61 1x49 s LYS 56 CO 0.00 0.61 0.21 -1.21 -0.36 0.00 0.00 175.35 174.61 1x49 s GLU 57 N -1.81 3.07 0.37 4.03 2.02 -1.26 -2.96 118.70 122.15 1x49 s GLU 57 Ca 0.23 -0.92 -0.04 0.00 0.02 0.00 0.00 54.97 54.26 1x49 s GLU 57 Cb -0.12 -3.75 -0.04 0.00 0.10 0.00 0.00 34.13 30.32 1x49 s GLU 57 CO 0.14 -0.60 0.63 -0.06 0.02 0.00 0.00 175.26 175.38 1x49 s PHE 58 N 1.61 3.51 -0.52 1.61 0.40 -1.04 -5.01 117.98 118.55 1x49 s PHE 58 Ca 0.04 0.62 -0.27 0.00 -0.60 0.00 0.00 56.93 56.72 1x49 s PHE 58 Cb -0.18 -2.11 -0.02 0.00 0.51 0.00 0.00 43.02 41.22 1x49 s PHE 58 CO 0.08 0.02 1.80 -1.25 0.70 0.00 0.00 175.22 176.57 1x49 s PRO 59 N -4.12 2.90 0.98 0.24 0.04 -1.26 -4.62 135.00 129.16 1x49 s PRO 59 Ca 0.44 0.86 -0.18 0.00 0.04 0.00 0.00 61.00 62.16 1x49 s PRO 59 Cb -0.10 -4.30 0.02 0.00 0.04 0.00 0.00 34.50 30.15 1x49 s PRO 59 CO 0.36 -2.39 -0.39 -0.85 0.04 0.00 0.00 177.00 173.76 1x49 n GLU 60 N 8.89 -1.12 -3.76 4.56 0.28 -1.26 -4.86 120.64 123.36 1x49 n GLU 60 Ca 0.21 -0.33 -0.11 0.00 -0.16 0.00 0.00 57.16 56.77 1x49 n GLU 60 Cb 0.50 -1.35 -0.07 0.00 1.43 0.00 0.00 31.44 31.96 1x49 n GLU 60 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1x49 s ALA 61 N -2.09 -0.61 0.17 -1.84 0.00 0.13 -4.88 121.76 112.64 1x49 s ALA 61 Ca 0.38 -0.12 -0.05 0.00 0.00 0.00 0.00 51.96 52.17 1x49 s ALA 61 Cb -0.02 0.39 -0.06 0.00 0.00 0.00 0.00 23.12 23.43 1x49 s ALA 61 CO 0.50 -0.45 0.41 0.15 0.00 0.00 0.00 175.76 176.37 1x49 s LYS 62 N -2.91 3.62 -0.23 0.00 1.02 -1.26 -1.12 119.74 118.86 1x49 s LYS 62 Ca -0.02 -0.08 -0.26 0.00 0.02 0.00 0.00 55.97 55.62 1x49 s LYS 62 Cb 0.00 -2.81 0.07 0.00 -0.52 0.00 0.00 37.83 34.58 1x49 s LYS 62 CO -0.06 0.42 0.72 0.20 -0.92 0.00 0.00 175.35 175.72 1x49 s GLY 63 N -2.59 -0.54 0.15 -3.33 0.00 -0.87 -4.62 107.32 95.52 1x49 s GLY 63 Ca 0.42 1.92 -0.31 0.00 0.00 0.00 0.00 44.72 46.75 1x49 s GLY 63 CO 0.25 1.61 1.55 -0.09 0.00 0.00 0.00 173.10 176.42 1x49 h ARG 64 N 4.61 -0.23 -5.99 2.90 9.65 -1.86 -2.28 114.38 121.17 1x49 h ARG 64 Ca -0.29 0.02 -0.61 0.00 -1.10 0.00 0.00 59.98 58.00 1x49 h ARG 64 Cb 1.16 0.05 -0.13 0.00 -1.39 0.00 0.00 29.97 29.66 1x49 h ARG 64 CO 0.11 -0.15 -0.67 0.45 2.80 0.00 0.00 179.97 182.50 1x49 s SER 65 N -5.22 3.84 0.31 -3.80 0.15 -1.26 -4.26 113.70 103.45 1x49 s SER 65 Ca -0.14 -1.12 0.04 0.00 0.70 0.00 0.00 55.95 55.43 1x49 s SER 65 Cb 0.10 -0.40 0.80 0.00 -1.71 0.00 0.00 66.02 64.82 1x49 s SER 65 CO 0.62 -0.18 1.58 0.11 1.20 0.00 0.00 173.24 176.58 1x49 h LYS 66 N 2.00 0.03 0.89 5.44 6.56 -1.89 0.16 116.57 129.75 1x49 h LYS 66 Ca -0.42 -0.00 -0.04 0.00 -1.06 0.00 0.00 60.65 59.12 1x49 h LYS 66 Cb 1.25 -0.01 0.01 0.00 -0.57 0.00 0.00 32.23 32.91 1x49 h LYS 66 CO 0.68 0.02 -0.43 0.37 -2.06 0.00 0.00 179.45 178.03 1x49 h GLN 67 N 0.03 -1.15 -1.02 3.15 4.15 -1.95 -0.18 115.11 118.14 1x49 h GLN 67 Ca 0.61 0.08 0.26 0.00 0.77 0.00 0.00 58.65 60.37 1x49 h GLN 67 Cb 1.31 0.26 -0.08 0.00 0.21 0.00 0.00 27.48 29.18 1x49 h GLN 67 CO -0.87 -0.77 0.67 1.49 -1.93 0.00 0.00 178.83 177.43 1x49 h GLU 68 N -1.31 0.34 0.32 1.69 4.81 -1.39 0.03 114.58 119.07 1x49 h GLU 68 Ca -0.12 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.07 1x49 h GLU 68 Cb 0.92 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.22 1x49 h GLU 68 CO 0.20 0.22 -0.16 0.00 -0.73 0.00 0.00 179.01 178.55 1x49 h ALA 69 N 1.59 -0.44 -0.54 2.92 0.00 -0.56 -2.48 119.26 119.77 1x49 h ALA 69 Ca 0.56 -0.18 0.10 0.00 0.00 0.00 0.00 54.91 55.39 1x49 h ALA 69 Cb 1.52 0.17 -0.08 0.00 0.00 0.00 0.00 17.79 19.40 1x49 h ALA 69 CO -0.23 -0.48 0.06 0.00 0.00 0.00 0.00 179.25 178.60 1x49 h ARG 70 N -0.96 0.18 -0.54 0.00 3.08 -0.09 -0.02 114.38 116.03 1x49 h ARG 70 Ca -0.04 -0.01 0.04 0.00 0.07 0.00 0.00 59.98 60.04 1x49 h ARG 70 Cb 0.51 -0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.47 1x49 h ARG 70 CO 0.07 0.12 0.29 -0.97 -1.07 0.00 0.00 179.97 178.41 1x49 h ASN 71 N 0.19 0.43 0.61 7.04 -0.73 -1.10 -2.02 115.58 120.00 1x49 h ASN 71 Ca 0.28 0.02 -0.03 0.00 1.87 0.00 0.00 56.30 58.44 1x49 h ASN 71 Cb 0.41 -0.06 0.01 0.00 0.27 0.00 0.00 38.32 38.95 1x49 h ASN 71 CO -0.40 0.29 -0.29 0.00 -0.37 0.00 0.00 177.43 176.66 1x49 h ALA 72 N 1.28 -0.82 -1.04 1.57 0.00 -0.75 -2.38 119.26 117.12 1x49 h ALA 72 Ca 0.24 -0.19 0.27 0.00 0.00 0.00 0.00 54.91 55.23 1x49 h ALA 72 Cb 0.12 0.32 -0.11 0.00 0.00 0.00 0.00 17.79 18.11 1x49 h ALA 72 CO -0.15 -0.93 0.64 0.00 0.00 0.00 0.00 179.25 178.80 1x49 h ALA 73 N -0.51 2.04 -0.31 0.00 0.00 -0.88 0.49 119.26 120.09 1x49 h ALA 73 Ca -0.08 0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1x49 h ALA 73 Cb 0.65 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1x49 h ALA 73 CO 0.14 -0.51 -0.20 0.00 0.00 0.00 0.00 179.25 178.68 1x49 h ALA 74 N 1.69 1.09 -0.52 0.00 0.00 -1.07 -2.96 119.26 117.48 1x49 h ALA 74 Ca 0.65 -0.33 0.09 0.00 0.00 0.00 0.00 54.91 55.32 1x49 h ALA 74 Cb 1.47 -0.14 -0.08 0.00 0.00 0.00 0.00 17.79 19.04 1x49 h ALA 74 CO -0.41 0.56 0.09 -0.22 0.00 0.00 0.00 179.25 179.26 1x49 h LYS 75 N 0.51 0.21 -0.46 0.00 3.64 0.49 0.32 116.57 121.27 1x49 h LYS 75 Ca 0.08 -0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.36 1x49 h LYS 75 Cb 0.63 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.38 1x49 h LYS 75 CO 0.04 0.14 -0.07 -0.07 -2.27 0.00 0.00 179.45 177.22 1x49 h LEU 76 N 0.22 0.80 0.45 5.20 3.38 -1.45 -1.66 115.31 122.24 1x49 h LEU 76 Ca 0.27 -0.23 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 1x49 h LEU 76 Cb 0.38 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1x49 h LEU 76 CO -0.36 0.91 -0.22 0.00 0.09 0.00 0.00 178.44 178.86 1x49 h ALA 77 N 1.17 -0.81 -0.96 1.53 0.00 -1.04 -2.80 119.26 116.34 1x49 h ALA 77 Ca 0.13 -0.13 0.22 0.00 0.00 0.00 0.00 54.91 55.12 1x49 h ALA 77 Cb 0.56 0.23 -0.08 0.00 0.00 0.00 0.00 17.79 18.50 1x49 h ALA 77 CO 0.03 -0.77 0.62 0.28 0.00 0.00 0.00 179.25 179.42 1x49 h VAL 78 N -0.84 0.65 -0.19 0.00 2.07 -0.49 0.36 116.25 117.81 1x49 h VAL 78 Ca -0.06 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1x49 h VAL 78 Cb 0.46 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1x49 h VAL 78 CO 0.10 0.09 0.01 0.44 0.02 0.00 0.00 177.57 178.22 1x49 h ASP 79 N 0.48 0.25 0.04 0.57 5.19 -1.29 -2.80 116.42 118.85 1x49 h ASP 79 Ca 0.52 -0.03 -0.00 0.00 -0.62 0.00 0.00 57.03 56.90 1x49 h ASP 79 Cb 1.20 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 40.65 1x49 h ASP 79 CO -0.24 0.29 -0.02 0.40 -3.12 0.00 0.00 179.24 176.55 1x49 h ILE 80 N 0.27 0.96 -0.85 0.35 2.04 -0.04 -3.37 117.51 116.87 1x49 h ILE 80 Ca 0.06 -1.61 0.10 0.00 1.00 0.00 0.00 64.86 64.41 1x49 h ILE 80 Cb 0.18 1.77 -0.12 0.00 -0.74 0.00 0.00 36.82 37.91 1x49 h ILE 80 CO 0.00 0.31 -0.52 -0.07 0.00 0.00 0.00 178.15 177.87 1x49 h LEU 81 N -0.97 -1.89 -1.23 1.44 3.38 -1.25 0.76 115.31 115.55 1x49 h LEU 81 Ca -0.00 0.30 0.41 0.00 0.09 0.00 0.00 57.88 58.68 1x49 h LEU 81 Cb 0.54 0.85 -0.11 0.00 0.09 0.00 0.00 40.66 42.04 1x49 h LEU 81 CO 0.01 -0.28 0.81 -0.67 0.09 0.00 0.00 178.44 178.40 1x49 n ASP 82 N -5.33 0.15 -0.07 -0.43 -0.08 -1.06 0.19 116.55 109.91 1x49 n ASP 82 Ca 0.03 1.11 -0.11 0.00 -1.51 0.00 0.00 54.79 54.31 1x49 n ASP 82 Cb 0.31 -0.55 -0.15 0.00 2.34 0.00 0.00 41.12 43.07 1x49 n ASP 82 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 1x49 n ASN 83 N -4.26 0.60 -3.02 1.67 2.85 0.22 -4.98 115.26 108.34 1x49 n ASN 83 Ca 0.34 0.12 -0.20 0.00 -0.11 0.00 0.00 54.58 54.74 1x49 n ASN 83 Cb 1.37 0.42 0.00 0.00 1.24 0.00 0.00 39.78 42.82 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 -2.94 -3.30 -3.27 1.20 -0.58 0.51 -4.88 120.64 107.38 1x49 n GLU 84 Ca -0.29 0.60 -0.45 0.00 -0.42 0.00 0.00 57.16 56.59 1x49 n GLU 84 Cb 1.10 -5.30 -0.00 0.00 -0.57 0.00 0.00 31.44 26.67 1x49 n GLU 84 CO 0.00 0.00 0.00 1.21 -0.48 0.00 0.00 177.13 177.86 1x49 s ASN 85 N -2.51 7.24 0.32 1.62 3.84 -1.26 -5.03 114.94 119.16 1x49 s ASN 85 Ca 0.26 -3.42 -0.14 0.00 0.21 0.00 0.00 52.86 49.77 1x49 s ASN 85 Cb -0.13 -2.25 -0.09 0.00 -0.55 0.00 0.00 41.25 38.24 1x49 s ASN 85 CO 0.32 -0.39 0.72 -0.54 -2.79 0.00 0.00 177.10 174.42 1x49 s LYS 86 N -0.64 3.96 -0.15 0.43 3.01 -1.26 -5.07 119.74 120.02 1x49 s LYS 86 Ca 0.32 0.61 -0.09 0.00 -1.01 0.00 0.00 55.97 55.80 1x49 s LYS 86 Cb -0.09 -2.45 -0.05 0.00 -1.01 0.00 0.00 37.83 34.24 1x49 s LYS 86 CO -0.07 0.16 0.16 0.08 0.51 0.00 0.00 175.35 176.19 1x49 s VAL 87 N -2.00 5.43 0.19 3.17 1.01 -1.26 -5.05 120.40 121.90 1x49 s VAL 87 Ca 0.53 0.26 -0.33 0.00 0.00 0.00 0.00 61.98 62.44 1x49 s VAL 87 Cb -0.10 -3.46 -0.13 0.00 0.00 0.00 0.00 36.38 32.68 1x49 s VAL 87 CO 0.19 0.53 1.58 -0.90 0.00 0.00 0.00 175.10 176.49 1x49 n ASP 88 N 2.74 3.27 -0.07 3.32 5.75 -1.26 -4.93 116.55 125.37 1x49 n ASP 88 Ca -0.17 1.09 -0.07 0.00 -0.01 0.00 0.00 54.79 55.63 1x49 n ASP 88 Cb 0.53 -1.47 -0.03 0.00 -1.03 0.00 0.00 41.12 39.12 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1x49 s HIS 90 N -2.12 3.17 -0.32 0.00 -3.43 -1.26 -5.02 115.29 106.31 1x49 s HIS 90 Ca -0.14 0.65 -0.24 0.00 -0.80 0.00 0.00 55.06 54.53 1x49 s HIS 90 Cb 0.02 -3.26 0.00 0.00 -1.43 0.00 0.00 32.58 27.92 1x49 s HIS 90 CO 0.25 -0.62 0.84 0.99 -2.00 0.00 0.00 174.74 174.19 1x49 s THR 91 N 2.95 4.73 -0.37 -5.38 2.01 -1.26 -4.98 115.64 113.35 1x49 s THR 91 Ca 0.31 1.23 -0.27 0.00 0.31 0.00 0.00 61.69 63.27 1x49 s THR 91 Cb -0.14 -4.20 -0.06 0.00 0.01 0.00 0.00 72.50 68.11 1x49 s THR 91 CO 0.14 -0.32 2.29 -0.55 -0.69 0.00 0.00 174.62 175.50 1x49 s SER 92 N 1.66 4.94 0.00 3.53 0.15 -1.26 -4.95 113.70 117.77 1x49 s SER 92 Ca 0.34 1.42 0.00 0.00 0.70 0.00 0.00 55.95 58.41 1x49 s SER 92 Cb -0.14 -2.51 0.00 0.00 -1.71 0.00 0.00 66.02 61.67 1x49 s SER 92 CO 0.14 -2.44 0.00 0.61 1.20 0.00 0.00 173.24 172.75 1x49 n GLY 93 N 5.88 -1.59 0.00 9.45 0.00 -1.26 -4.87 105.19 112.80 1x49 n GLY 93 Ca 0.33 -1.45 0.07 0.00 0.00 0.00 0.00 46.02 44.97 1x49 n GLY 93 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x49 n PRO 94 N 0.00 0.04 -1.48 1.61 -0.04 -1.26 -4.79 135.00 129.08 1x49 n PRO 94 Ca 0.00 0.24 -0.42 0.00 -0.04 0.00 0.00 63.50 63.27 1x49 n PRO 94 Cb 0.00 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 31.84 1x49 n PRO 94 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1x49 n SER 95 N -1.46 0.75 -0.02 3.54 7.64 -1.26 -4.66 113.62 118.14 1x49 n SER 95 Ca 0.04 0.13 -0.03 0.00 1.01 0.00 0.00 58.87 60.02 1x49 n SER 95 Cb 0.16 -1.04 -0.03 0.00 -1.01 0.00 0.00 64.21 62.29 1x49 n SER 95 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1x49 n SER 96 N 11.07 3.71 0.00 6.43 3.41 -1.26 -5.15 113.62 131.84 1x49 n SER 96 Ca 0.59 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 59.18 1x49 n SER 96 Cb 0.12 0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.18 1x49 n SER 96 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49