#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 5.57 -0.07 1.61 1.04 -1.26 -5.12 113.70 115.48 1x49 s SER 2 Ca 0.00 -0.22 0.02 0.00 0.48 0.00 0.00 55.95 56.23 1x49 s SER 2 Cb 0.00 -0.84 0.02 0.00 0.10 0.00 0.00 66.02 65.30 1x49 s SER 2 CO 0.00 -0.85 -0.10 -0.94 0.98 0.00 0.00 173.24 172.33 1x49 s SER 3 N -4.35 1.62 0.01 7.02 1.04 -1.26 -5.04 113.70 112.74 1x49 s SER 3 Ca 0.54 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.72 1x49 s SER 3 Cb -0.10 -0.74 0.00 0.00 0.10 0.00 0.00 66.02 65.28 1x49 s SER 3 CO 0.35 -0.00 0.00 0.61 0.98 0.00 0.00 173.24 175.17 1x49 n GLY 4 N 3.99 -0.00 3.51 7.32 0.00 -1.26 -5.16 105.19 113.59 1x49 n GLY 4 Ca -0.22 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.71 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 -4.73 -0.39 0.47 1.61 1.04 -1.26 -5.19 113.70 105.25 1x49 s SER 5 Ca 0.00 -0.04 0.05 0.00 0.48 0.00 0.00 55.95 56.44 1x49 s SER 5 Cb 0.00 0.44 -0.03 0.00 0.10 0.00 0.00 66.02 66.53 1x49 s SER 5 CO 0.00 -0.73 0.09 -0.44 0.98 0.00 0.00 173.24 173.14 1x49 s SER 6 N -2.58 4.18 0.00 7.02 0.01 -1.26 -4.90 113.70 116.17 1x49 s SER 6 Ca 0.05 -1.40 0.00 0.00 1.31 0.00 0.00 55.95 55.90 1x49 s SER 6 Cb -0.01 0.04 0.00 0.00 0.21 0.00 0.00 66.02 66.26 1x49 s SER 6 CO -0.09 -0.70 0.00 0.61 0.41 0.00 0.00 173.24 173.47 1x49 n GLY 7 N -1.23 3.79 2.43 3.44 0.00 -1.26 -4.92 105.19 107.44 1x49 n GLY 7 Ca -0.09 -0.76 -0.17 0.00 0.00 0.00 0.00 46.02 45.00 1x49 n GLY 7 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1x49 n MET 8 N 0.00 2.75 -3.69 1.61 0.00 -1.26 -5.05 117.12 111.47 1x49 n MET 8 Ca 0.00 -3.97 -0.13 0.00 0.00 0.00 0.00 57.70 53.60 1x49 n MET 8 Cb 0.00 -1.95 -0.07 0.00 0.00 0.00 0.00 33.22 31.20 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 -3.54 -0.96 0.16 3.04 0.00 -1.26 -5.18 121.76 114.02 1x49 s ALA 9 Ca 0.41 0.33 -0.06 0.00 0.00 0.00 0.00 51.96 52.64 1x49 s ALA 9 Cb 0.40 0.26 -0.02 0.00 0.00 0.00 0.00 23.12 23.76 1x49 s ALA 9 CO -0.04 -0.40 0.22 -1.54 0.00 0.00 0.00 175.76 173.99 1x49 s SER 10 N -1.82 0.12 -0.30 0.00 1.04 -1.26 -5.05 113.70 106.43 1x49 s SER 10 Ca -0.07 -1.01 -0.03 0.00 0.48 0.00 0.00 55.95 55.32 1x49 s SER 10 Cb -0.02 0.40 0.19 0.00 0.10 0.00 0.00 66.02 66.69 1x49 s SER 10 CO -0.00 -0.86 0.70 -1.81 0.98 0.00 0.00 173.24 172.25 1x49 s ASP 11 N -3.01 -1.21 -0.01 7.02 1.01 -1.26 -5.16 116.67 114.05 1x49 s ASP 11 Ca 0.21 0.63 -0.00 0.00 0.71 0.00 0.00 52.55 54.10 1x49 s ASP 11 Cb 0.05 1.96 0.01 0.00 1.01 0.00 0.00 42.92 45.95 1x49 s ASP 11 CO 0.02 -0.23 0.01 -0.89 0.21 0.00 0.00 175.17 174.30 1x49 s THR 12 N 2.88 -0.02 -0.98 -1.27 2.01 -1.26 -5.02 115.64 111.98 1x49 s THR 12 Ca 0.15 0.06 0.15 0.00 0.31 0.00 0.00 61.69 62.36 1x49 s THR 12 Cb -0.13 -0.04 0.12 0.00 0.01 0.00 0.00 72.50 72.47 1x49 s THR 12 CO -0.20 0.03 1.47 -0.81 -0.69 0.00 0.00 174.62 174.41 1x49 n PRO 13 N 3.39 0.01 0.00 4.92 -0.04 -1.26 -4.50 135.00 137.52 1x49 n PRO 13 Ca -0.17 0.26 0.00 0.00 -0.04 0.00 0.00 63.50 63.56 1x49 n PRO 13 Cb 0.57 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 32.52 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 -0.03 -1.90 0.06 0.55 0.00 -1.26 -4.79 105.19 97.81 1x49 n GLY 14 Ca 0.03 0.88 -0.03 0.00 0.00 0.00 0.00 46.02 46.91 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 -0.17 1.61 3.57 -1.95 -3.28 116.94 116.72 1x49 h PHE 15 Ca 0.00 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 1x49 h PHE 15 Cb 0.00 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 1x49 h PHE 15 CO 0.00 0.16 0.10 1.88 -2.23 0.00 0.00 178.31 178.22 1x49 h TYR 16 N -1.00 0.23 -1.13 0.41 0.05 -1.95 -2.32 116.97 111.25 1x49 h TYR 16 Ca -0.01 -0.00 0.32 0.00 0.05 0.00 0.00 58.73 59.09 1x49 h TYR 16 Cb 0.21 -0.07 -0.09 0.00 1.01 0.00 0.00 36.73 37.78 1x49 h TYR 16 CO 0.02 0.20 0.75 0.52 -1.05 0.00 0.00 178.16 178.59 1x49 h MET 17 N 0.19 0.24 -0.14 4.88 2.86 -1.83 0.73 114.93 121.86 1x49 h MET 17 Ca 0.06 -0.01 -0.15 0.00 -2.06 0.00 0.00 59.70 57.54 1x49 h MET 17 Cb 0.04 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.63 1x49 h MET 17 CO -0.01 0.16 -0.55 -0.44 1.06 0.00 0.00 176.91 177.13 1x49 h ASP 18 N 0.25 0.45 -0.08 1.22 5.19 -1.48 -2.99 116.42 118.98 1x49 h ASP 18 Ca 0.63 -0.24 -0.15 0.00 -0.62 0.00 0.00 57.03 56.65 1x49 h ASP 18 Cb 1.88 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 41.25 1x49 h ASP 18 CO -0.25 0.91 -0.45 0.11 -3.12 0.00 0.00 179.24 176.45 1x49 h LYS 19 N 0.31 0.63 0.54 3.56 1.57 0.57 -2.71 116.57 121.05 1x49 h LYS 19 Ca 0.00 -0.35 -0.03 0.00 -1.87 0.00 0.00 60.65 58.41 1x49 h LYS 19 Cb 1.06 0.02 0.01 0.00 0.08 0.00 0.00 32.23 33.40 1x49 h LYS 19 CO 0.10 0.95 -0.26 -0.07 -0.57 0.00 0.00 179.45 179.60 1x49 h LEU 20 N 0.51 -0.61 -1.27 2.94 3.38 -1.16 -1.24 115.31 117.85 1x49 h LEU 20 Ca 0.03 -0.00 0.10 0.00 0.09 0.00 0.00 57.88 58.10 1x49 h LEU 20 Cb 0.98 0.16 -0.06 0.00 0.09 0.00 0.00 40.66 41.83 1x49 h LEU 20 CO 0.09 -0.40 0.55 -1.13 0.09 0.00 0.00 178.44 177.64 1x49 h ASN 21 N -0.77 0.73 0.85 -0.43 -0.73 -1.57 0.62 115.58 114.28 1x49 h ASN 21 Ca -0.07 0.02 -0.03 0.00 1.87 0.00 0.00 56.30 58.09 1x49 h ASN 21 Cb 0.58 -0.13 -0.00 0.00 0.27 0.00 0.00 38.32 39.03 1x49 h ASN 21 CO 0.12 0.43 -0.13 0.11 -0.37 0.00 0.00 177.43 177.59 1x49 h LYS 22 N 0.81 0.00 0.00 6.67 1.57 -1.21 -2.61 116.57 121.80 1x49 h LYS 22 Ca 0.39 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.89 1x49 h LYS 22 Cb 0.43 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.68 1x49 h LYS 22 CO -0.16 0.13 -1.96 0.98 -0.57 0.00 0.00 179.45 177.87 1x49 n TYR 23 N -3.32 0.50 0.16 -1.35 4.19 0.46 -3.17 117.16 114.63 1x49 n TYR 23 Ca -0.00 0.18 0.00 0.00 3.31 0.00 0.00 57.90 61.39 1x49 n TYR 23 Cb 0.35 -1.03 0.25 0.00 0.49 0.00 0.00 39.34 39.40 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 0.09 2.98 0.11 0.26 -1.62 114.38 116.20 1x49 h ARG 24 Ca -0.35 -0.00 -0.33 0.00 0.10 0.00 0.00 59.98 59.40 1x49 h ARG 24 Cb 1.95 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 33.01 1x49 h ARG 24 CO 0.05 0.51 -1.76 -0.56 0.10 0.00 0.00 179.97 178.31 1x49 h GLN 25 N 0.00 0.19 -0.15 0.08 3.07 -1.63 0.01 115.11 116.69 1x49 h GLN 25 Ca -0.01 -0.33 -0.03 0.00 0.09 0.00 0.00 58.65 58.38 1x49 h GLN 25 Cb 0.90 0.12 -0.01 0.00 0.08 0.00 0.00 27.48 28.58 1x49 h GLN 25 CO 0.07 0.99 -0.01 0.52 0.09 0.00 0.00 178.83 180.49 1x49 h MET 26 N 0.05 0.27 0.06 0.06 2.86 -1.52 -3.32 114.93 113.40 1x49 h MET 26 Ca -0.32 -0.09 -0.11 0.00 -2.06 0.00 0.00 59.70 57.12 1x49 h MET 26 Cb 2.02 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 33.67 1x49 h MET 26 CO 0.11 0.51 -0.53 0.45 1.06 0.00 0.00 176.91 178.52 1x49 h HIS 27 N -0.00 0.23 0.00 -0.22 3.86 -1.46 -3.50 115.15 114.05 1x49 h HIS 27 Ca 0.04 -0.16 0.00 0.00 -1.16 0.00 0.00 60.37 59.09 1x49 h HIS 27 Cb 0.39 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.85 1x49 h HIS 27 CO 0.04 1.20 0.00 0.41 0.86 0.00 0.00 177.93 180.44 1x49 n GLY 28 N 1.63 0.71 3.73 2.45 0.00 -0.64 -5.08 105.19 107.98 1x49 n GLY 28 Ca -0.15 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.35 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 -0.70 1.29 -0.25 1.61 -7.23 -0.10 -5.03 120.40 109.99 1x49 s VAL 29 Ca 0.00 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.19 1x49 s VAL 29 Cb 0.00 -2.31 0.05 0.00 0.56 0.00 0.00 36.38 34.68 1x49 s VAL 29 CO 0.00 0.00 -0.10 0.00 -0.31 0.00 0.00 175.10 174.69 1x49 s ALA 30 N -2.86 2.59 -0.11 1.32 0.00 -1.26 -4.72 121.76 116.72 1x49 s ALA 30 Ca 0.11 -1.67 -0.11 0.00 0.00 0.00 0.00 51.96 50.30 1x49 s ALA 30 Cb 0.03 -1.60 -0.05 0.00 0.00 0.00 0.00 23.12 21.50 1x49 s ALA 30 CO 0.06 -1.06 0.23 0.42 0.00 0.00 0.00 175.76 175.41 1x49 s ILE 31 N 1.17 5.34 -0.05 0.00 1.01 -1.25 -3.13 121.20 124.29 1x49 s ILE 31 Ca -0.06 0.42 0.01 0.00 0.00 0.00 0.00 60.65 61.02 1x49 s ILE 31 Cb -0.19 -3.53 0.02 0.00 0.01 0.00 0.00 42.46 38.77 1x49 s ILE 31 CO -0.05 0.53 -0.04 -0.89 0.00 0.00 0.00 174.94 174.49 1x49 s THR 32 N -0.51 0.53 -0.45 2.92 2.01 0.08 -4.93 115.64 115.30 1x49 s THR 32 Ca 0.16 -0.11 -0.16 0.00 0.31 0.00 0.00 61.69 61.90 1x49 s THR 32 Cb -0.13 -0.57 0.05 0.00 0.01 0.00 0.00 72.50 71.86 1x49 s THR 32 CO 0.05 0.23 0.39 -0.31 -0.69 0.00 0.00 174.62 174.30 1x49 s TYR 33 N 1.02 3.21 -0.19 4.92 1.51 -1.26 0.25 117.35 126.81 1x49 s TYR 33 Ca -0.09 -0.71 -0.21 0.00 -1.01 0.00 0.00 57.07 55.05 1x49 s TYR 33 Cb -0.14 -2.99 -0.02 0.00 -0.11 0.00 0.00 41.96 38.70 1x49 s TYR 33 CO -0.00 -0.74 0.64 0.21 -1.11 0.00 0.00 175.55 174.55 1x49 s LYS 34 N 1.82 4.23 -0.24 -0.62 2.20 -0.02 -4.96 119.74 122.13 1x49 s LYS 34 Ca 0.06 0.65 -0.25 0.00 -0.36 0.00 0.00 55.97 56.07 1x49 s LYS 34 Cb -0.21 -3.57 -0.00 0.00 -1.51 0.00 0.00 37.83 32.54 1x49 s LYS 34 CO 0.09 -0.23 0.87 -2.00 -0.36 0.00 0.00 175.35 173.73 1x49 s GLU 35 N 1.87 4.20 0.41 4.03 2.12 -1.26 -2.61 118.70 127.45 1x49 s GLU 35 Ca 0.30 1.03 0.05 0.00 0.36 0.00 0.00 54.97 56.70 1x49 s GLU 35 Cb -0.16 -3.65 0.00 0.00 0.26 0.00 0.00 34.13 30.59 1x49 s GLU 35 CO 0.11 -0.55 0.58 -0.51 -0.54 0.00 0.00 175.26 174.35 1x49 s LEU 36 N 2.93 3.72 1.26 2.70 1.43 -0.62 -5.04 118.68 125.05 1x49 s LEU 36 Ca 0.37 -0.16 -0.19 0.00 -1.03 0.00 0.00 54.13 53.12 1x49 s LEU 36 Cb -0.15 -2.80 0.31 0.00 0.03 0.00 0.00 46.19 43.57 1x49 s LEU 36 CO 0.07 -0.69 1.03 -0.94 0.23 0.00 0.00 176.35 176.05 1x49 s SER 37 N -4.27 0.38 -0.14 2.29 1.04 -1.26 -4.36 113.70 107.38 1x49 s SER 37 Ca 0.51 0.91 -0.07 0.00 0.48 0.00 0.00 55.95 57.77 1x49 s SER 37 Cb -0.10 -1.33 -0.04 0.00 0.10 0.00 0.00 66.02 64.65 1x49 s SER 37 CO 0.34 -4.49 0.12 -0.89 0.98 0.00 0.00 173.24 169.30 1x49 s THR 38 N -2.65 5.35 -0.04 2.02 2.01 -1.26 -3.07 115.64 118.00 1x49 s THR 38 Ca 0.69 0.16 0.02 0.00 0.31 0.00 0.00 61.69 62.87 1x49 s THR 38 Cb -0.14 -3.35 0.01 0.00 0.01 0.00 0.00 72.50 69.02 1x49 s THR 38 CO 0.58 0.57 -0.08 -0.55 -0.69 0.00 0.00 174.62 174.45 1x49 s SER 39 N -0.63 1.17 0.00 3.53 0.15 -0.60 -4.98 113.70 112.34 1x49 s SER 39 Ca 0.13 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.60 1x49 s SER 39 Cb -0.12 -0.42 0.00 0.00 -1.71 0.00 0.00 66.02 63.77 1x49 s SER 39 CO 0.02 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.10 1x49 n GLY 40 N 3.58 0.71 3.67 9.45 0.00 -1.26 -3.33 105.19 118.01 1x49 n GLY 40 Ca -0.21 -1.86 -0.28 0.00 0.00 0.00 0.00 46.02 43.67 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 -1.71 0.30 0.03 1.61 0.04 -1.19 -4.93 135.00 129.14 1x49 s PRO 41 Ca 0.00 0.48 -0.22 0.00 0.04 0.00 0.00 61.00 61.30 1x49 s PRO 41 Cb 0.00 -1.73 -0.16 0.00 0.04 0.00 0.00 34.50 32.66 1x49 s PRO 41 CO 0.00 -2.81 1.33 -1.00 0.04 0.00 0.00 177.00 174.55 1x49 h PRO 42 N -1.95 0.27 0.28 0.56 0.13 -2.02 -3.31 132.00 125.96 1x49 h PRO 42 Ca -0.55 -0.14 -0.01 0.00 -0.87 0.00 0.00 66.00 64.43 1x49 h PRO 42 Cb 1.34 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1x49 h PRO 42 CO 0.58 0.68 -0.19 1.12 -0.23 0.00 0.00 178.00 179.96 1x49 h HIS 43 N -0.13 -0.50 -3.59 1.56 2.07 -2.06 -3.39 115.15 109.11 1x49 h HIS 43 Ca 0.02 -0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.86 1x49 h HIS 43 Cb 0.63 0.18 -0.27 0.00 2.57 0.00 0.00 27.41 30.53 1x49 h HIS 43 CO 0.09 -0.30 -0.64 -0.51 -3.07 0.00 0.00 177.93 173.50 1x49 s ASP 44 N -4.79 5.02 -0.25 3.10 1.11 -1.25 -5.08 116.67 114.53 1x49 s ASP 44 Ca -0.15 -0.70 -0.11 0.00 0.18 0.00 0.00 52.55 51.76 1x49 s ASP 44 Cb 0.06 -1.85 -0.05 0.00 1.07 0.00 0.00 42.92 42.14 1x49 s ASP 44 CO 0.64 -0.17 0.18 -0.13 1.18 0.00 0.00 175.17 176.87 1x49 s ARG 45 N 1.48 4.05 -0.32 8.23 1.81 -1.25 -3.16 118.95 129.79 1x49 s ARG 45 Ca 0.02 -0.25 -0.08 0.00 -1.72 0.00 0.00 55.73 53.70 1x49 s ARG 45 Cb -0.17 -3.56 0.02 0.00 -0.45 0.00 0.00 34.95 30.78 1x49 s ARG 45 CO 0.02 0.00 0.12 1.03 -0.68 0.00 0.00 175.30 175.79 1x49 s ARG 46 N 1.22 2.97 -0.09 3.54 1.81 -1.21 -4.66 118.95 122.53 1x49 s ARG 46 Ca 0.08 -0.95 -0.22 0.00 -1.72 0.00 0.00 55.73 52.92 1x49 s ARG 46 Cb -0.14 -3.49 -0.04 0.00 -0.45 0.00 0.00 34.95 30.83 1x49 s ARG 46 CO 0.06 -0.54 0.66 -0.06 -0.68 0.00 0.00 175.30 174.74 1x49 s PHE 47 N 1.51 3.54 -0.09 -0.53 0.40 -0.68 -1.56 117.98 120.57 1x49 s PHE 47 Ca 0.02 1.16 -0.11 0.00 -0.60 0.00 0.00 56.93 57.40 1x49 s PHE 47 Cb -0.18 -2.77 -0.05 0.00 0.51 0.00 0.00 43.02 40.53 1x49 s PHE 47 CO 0.04 0.06 0.26 0.99 0.70 0.00 0.00 175.22 177.27 1x49 s THR 48 N 0.94 5.30 0.12 0.64 2.01 -1.17 -1.44 115.64 122.04 1x49 s THR 48 Ca 0.35 0.49 -0.00 0.00 0.31 0.00 0.00 61.69 62.83 1x49 s THR 48 Cb -0.17 -3.55 -0.04 0.00 0.01 0.00 0.00 72.50 68.75 1x49 s THR 48 CO 0.16 0.56 0.02 -0.36 -0.69 0.00 0.00 174.62 174.30 1x49 s PHE 49 N -0.74 0.85 -0.04 4.92 0.40 -0.33 -1.59 117.98 121.46 1x49 s PHE 49 Ca 0.18 -1.13 -0.21 0.00 -0.60 0.00 0.00 56.93 55.16 1x49 s PHE 49 Cb -0.14 -0.50 0.04 0.00 0.51 0.00 0.00 43.02 42.93 1x49 s PHE 49 CO 0.07 -0.40 0.47 1.14 0.70 0.00 0.00 175.22 177.20 1x49 s GLN 50 N -3.98 0.81 0.16 0.44 -2.07 -1.07 0.09 119.66 114.04 1x49 s GLN 50 Ca 0.19 0.06 0.06 0.00 -1.82 0.00 0.00 55.36 53.85 1x49 s GLN 50 Cb 0.07 0.38 -0.04 0.00 -1.09 0.00 0.00 33.01 32.33 1x49 s GLN 50 CO -0.01 -0.23 0.08 0.08 -1.32 0.00 0.00 175.29 173.89 1x49 s VAL 51 N -1.13 4.20 -0.20 3.63 1.01 -1.26 -0.84 120.40 125.81 1x49 s VAL 51 Ca -0.11 -1.18 -0.01 0.00 0.00 0.00 0.00 61.98 60.67 1x49 s VAL 51 Cb -0.03 -3.12 0.06 0.00 0.00 0.00 0.00 36.38 33.28 1x49 s VAL 51 CO 0.06 -0.09 -0.00 -0.76 0.00 0.00 0.00 175.10 174.31 1x49 s LEU 52 N -2.98 1.62 -0.09 3.92 1.02 0.14 -2.37 118.68 119.94 1x49 s LEU 52 Ca 0.29 -0.87 0.02 0.00 0.02 0.00 0.00 54.13 53.59 1x49 s LEU 52 Cb -0.10 -0.80 -0.02 0.00 0.02 0.00 0.00 46.19 45.29 1x49 s LEU 52 CO 0.21 -0.26 -0.14 -0.63 0.02 0.00 0.00 176.35 175.55 1x49 s ILE 53 N 1.70 3.06 -1.48 -0.59 1.01 -1.11 -0.74 121.20 123.06 1x49 s ILE 53 Ca -0.02 -0.69 -0.08 0.00 0.00 0.00 0.00 60.65 59.87 1x49 s ILE 53 Cb -0.17 -2.25 0.06 0.00 0.01 0.00 0.00 42.46 40.11 1x49 s ILE 53 CO -0.07 0.55 0.72 -0.67 0.00 0.00 0.00 174.94 175.48 1x49 n ASP 54 N 2.97 -2.42 -1.99 3.58 -0.08 -1.18 0.25 116.55 117.68 1x49 n ASP 54 Ca -0.18 -0.89 -0.20 0.00 -1.51 0.00 0.00 54.79 52.01 1x49 n ASP 54 Cb 0.52 -3.49 -0.04 0.00 2.34 0.00 0.00 41.12 40.46 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 -4.46 -1.50 -4.05 -0.67 1.02 -1.26 -4.98 120.64 104.74 1x49 n GLU 55 Ca -0.13 1.04 -0.32 0.00 -0.02 0.00 0.00 57.16 57.73 1x49 n GLU 55 Cb 0.60 -5.54 -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 -4.52 3.09 -0.35 3.49 2.20 0.14 -5.09 119.74 118.69 1x49 s LYS 56 Ca 0.00 -0.53 -0.11 0.00 -0.36 0.00 0.00 55.97 54.98 1x49 s LYS 56 Cb 0.00 -2.86 0.01 0.00 -1.51 0.00 0.00 37.83 33.47 1x49 s LYS 56 CO 0.00 0.62 0.20 -1.21 -0.36 0.00 0.00 175.35 174.60 1x49 s GLU 57 N -2.03 3.05 0.38 4.03 2.02 -1.26 -2.73 118.70 122.15 1x49 s GLU 57 Ca 0.26 -0.93 -0.04 0.00 0.02 0.00 0.00 54.97 54.29 1x49 s GLU 57 Cb -0.12 -3.70 -0.04 0.00 0.10 0.00 0.00 34.13 30.37 1x49 s GLU 57 CO 0.18 -0.59 0.65 -0.06 0.02 0.00 0.00 175.26 175.46 1x49 s PHE 58 N 1.59 3.51 -0.37 1.61 0.40 -1.00 -5.02 117.98 118.71 1x49 s PHE 58 Ca 0.03 0.66 -0.28 0.00 -0.60 0.00 0.00 56.93 56.74 1x49 s PHE 58 Cb -0.18 -2.14 -0.01 0.00 0.51 0.00 0.00 43.02 41.19 1x49 s PHE 58 CO 0.07 -0.02 1.71 -1.25 0.70 0.00 0.00 175.22 176.44 1x49 s PRO 59 N -4.18 3.35 1.10 0.24 0.04 -1.26 -4.61 135.00 129.68 1x49 s PRO 59 Ca 0.45 1.27 -0.21 0.00 0.04 0.00 0.00 61.00 62.55 1x49 s PRO 59 Cb -0.10 -4.17 0.04 0.00 0.04 0.00 0.00 34.50 30.31 1x49 s PRO 59 CO 0.37 -1.84 -0.34 -0.85 0.04 0.00 0.00 177.00 174.38 1x49 n GLU 60 N 8.39 -1.27 -3.82 4.56 0.00 -1.26 -4.87 120.64 122.37 1x49 n GLU 60 Ca 0.21 -0.36 -0.10 0.00 0.00 0.00 0.00 57.16 56.92 1x49 n GLU 60 Cb 0.47 -1.55 -0.07 0.00 0.00 0.00 0.00 31.44 30.29 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 -2.18 -0.37 0.07 -1.84 0.00 0.11 -4.91 121.76 112.64 1x49 s ALA 61 Ca 0.52 -0.41 -0.07 0.00 0.00 0.00 0.00 51.96 52.00 1x49 s ALA 61 Cb -0.07 0.42 -0.05 0.00 0.00 0.00 0.00 23.12 23.42 1x49 s ALA 61 CO 0.66 -0.47 0.35 0.15 0.00 0.00 0.00 175.76 176.45 1x49 s LYS 62 N -3.33 3.66 -0.09 0.00 1.02 -1.26 -1.18 119.74 118.55 1x49 s LYS 62 Ca 0.01 0.01 -0.10 0.00 0.02 0.00 0.00 55.97 55.91 1x49 s LYS 62 Cb 0.02 -2.98 0.03 0.00 -0.52 0.00 0.00 37.83 34.38 1x49 s LYS 62 CO -0.08 0.56 0.28 0.20 -0.92 0.00 0.00 175.35 175.39 1x49 s GLY 63 N -1.94 -0.19 0.13 -3.33 0.00 -0.52 -4.78 107.32 96.69 1x49 s GLY 63 Ca 0.33 0.71 -0.32 0.00 0.00 0.00 0.00 44.72 45.45 1x49 s GLY 63 CO 0.19 0.59 1.55 3.21 0.00 0.00 0.00 173.10 178.65 1x49 h ARG 64 N 5.47 -0.38 -5.92 2.90 3.08 -1.86 -1.82 114.38 115.85 1x49 h ARG 64 Ca -0.27 0.03 -0.58 0.00 0.07 0.00 0.00 59.98 59.23 1x49 h ARG 64 Cb 1.19 0.09 -0.05 0.00 0.08 0.00 0.00 29.97 31.27 1x49 h ARG 64 CO 0.34 -0.25 -0.32 -1.12 -1.07 0.00 0.00 179.97 177.55 1x49 s SER 65 N -5.06 4.63 0.10 7.04 0.01 -1.26 -4.35 113.70 114.81 1x49 s SER 65 Ca -0.14 -1.23 -0.29 0.00 1.31 0.00 0.00 55.95 55.59 1x49 s SER 65 Cb 0.09 0.36 -0.12 0.00 0.21 0.00 0.00 66.02 66.56 1x49 s SER 65 CO 0.62 -1.07 1.63 0.50 0.41 0.00 0.00 173.24 175.33 1x49 h LYS 66 N 0.79 -0.59 0.58 12.44 1.63 -1.92 -2.00 116.57 127.50 1x49 h LYS 66 Ca -0.37 0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 59.44 1x49 h LYS 66 Cb 1.30 0.13 0.00 0.00 -0.60 0.00 0.00 32.23 33.07 1x49 h LYS 66 CO 0.58 -0.39 -0.31 1.96 -3.45 0.00 0.00 179.45 177.84 1x49 h GLN 67 N -0.61 -0.79 -1.36 1.90 7.50 -1.96 -2.53 115.11 117.26 1x49 h GLN 67 Ca -0.01 0.05 0.46 0.00 0.50 0.00 0.00 58.65 59.66 1x49 h GLN 67 Cb 0.57 0.18 -0.13 0.00 0.05 0.00 0.00 27.48 28.15 1x49 h GLN 67 CO -0.07 -0.53 0.89 -1.91 -1.50 0.00 0.00 178.83 175.72 1x49 n GLU 68 N -4.30 -0.03 -0.15 1.46 2.13 -1.22 0.19 120.64 118.73 1x49 n GLU 68 Ca -0.10 1.17 -0.10 0.00 0.66 0.00 0.00 57.16 58.79 1x49 n GLU 68 Cb 0.33 -2.34 -0.01 0.00 0.27 0.00 0.00 31.44 29.69 1x49 n GLU 68 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1x49 h ALA 69 N 1.45 0.56 -0.42 4.31 0.00 -0.93 -2.47 119.26 121.75 1x49 h ALA 69 Ca 0.84 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 55.55 1x49 h ALA 69 Cb 2.77 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 20.38 1x49 h ALA 69 CO -0.40 0.26 0.26 0.00 0.00 0.00 0.00 179.25 179.37 1x49 h ARG 70 N 0.55 0.50 0.59 0.00 3.08 0.24 -2.48 114.38 116.86 1x49 h ARG 70 Ca 0.13 -0.03 -0.02 0.00 0.07 0.00 0.00 59.98 60.13 1x49 h ARG 70 Cb 0.36 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.29 1x49 h ARG 70 CO 0.01 0.33 -0.41 -0.97 -1.07 0.00 0.00 179.97 177.86 1x49 h ASN 71 N 0.52 -1.05 -0.42 7.04 -1.24 -1.37 -2.77 115.58 116.29 1x49 h ASN 71 Ca 0.16 0.07 0.05 0.00 0.71 0.00 0.00 56.30 57.29 1x49 h ASN 71 Cb -0.01 0.32 -0.07 0.00 0.73 0.00 0.00 38.32 39.29 1x49 h ASN 71 CO -0.07 -0.61 -0.47 0.00 -1.29 0.00 0.00 177.43 175.00 1x49 h ALA 72 N -0.69 -0.66 -1.01 1.57 0.00 -1.34 0.19 119.26 117.32 1x49 h ALA 72 Ca -0.07 0.01 0.37 0.00 0.00 0.00 0.00 54.91 55.23 1x49 h ALA 72 Cb 0.79 1.10 -0.16 0.00 0.00 0.00 0.00 17.79 19.52 1x49 h ALA 72 CO 0.04 -0.90 0.57 0.00 0.00 0.00 0.00 179.25 178.96 1x49 h ALA 73 N -0.18 2.09 -0.28 0.00 0.00 -1.40 1.40 119.26 120.89 1x49 h ALA 73 Ca 0.07 0.23 -0.08 0.00 0.00 0.00 0.00 54.91 55.12 1x49 h ALA 73 Cb 0.46 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1x49 h ALA 73 CO -0.54 -0.79 -0.18 0.00 0.00 0.00 0.00 179.25 177.74 1x49 h ALA 74 N 1.91 1.17 -0.48 0.00 0.00 -0.36 -2.93 119.26 118.58 1x49 h ALA 74 Ca 0.79 -0.30 0.10 0.00 0.00 0.00 0.00 54.91 55.50 1x49 h ALA 74 Cb 1.99 -0.13 -0.09 0.00 0.00 0.00 0.00 17.79 19.57 1x49 h ALA 74 CO -0.68 0.53 -0.08 -0.22 0.00 0.00 0.00 179.25 178.80 1x49 h LYS 75 N 0.45 0.03 -0.49 0.00 3.64 0.27 0.34 116.57 120.81 1x49 h LYS 75 Ca 0.08 -0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.35 1x49 h LYS 75 Cb 0.57 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.37 1x49 h LYS 75 CO 0.04 0.02 -0.11 -0.07 -2.27 0.00 0.00 179.45 177.06 1x49 h LEU 76 N 0.03 0.91 0.51 5.20 3.38 -1.48 -2.33 115.31 121.54 1x49 h LEU 76 Ca 0.23 -0.29 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1x49 h LEU 76 Cb 0.36 -0.25 0.01 0.00 0.09 0.00 0.00 40.66 40.86 1x49 h LEU 76 CO -0.46 1.03 -0.25 0.00 0.09 0.00 0.00 178.44 178.85 1x49 h ALA 77 N 1.05 -1.00 -1.02 1.53 0.00 -1.01 -2.42 119.26 116.39 1x49 h ALA 77 Ca 0.13 -0.15 0.25 0.00 0.00 0.00 0.00 54.91 55.14 1x49 h ALA 77 Cb 0.64 0.27 -0.12 0.00 0.00 0.00 0.00 17.79 18.58 1x49 h ALA 77 CO 0.04 -0.95 0.62 0.28 0.00 0.00 0.00 179.25 179.24 1x49 h VAL 78 N -0.80 0.53 -0.71 0.00 2.07 -0.45 0.22 116.25 117.10 1x49 h VAL 78 Ca -0.07 -0.18 0.01 0.00 0.82 0.00 0.00 66.70 67.28 1x49 h VAL 78 Cb 0.53 -0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.22 1x49 h VAL 78 CO 0.12 0.10 0.47 -0.78 0.02 0.00 0.00 177.57 177.49 1x49 h ASP 79 N 0.53 0.81 -0.19 0.57 1.82 -1.35 -1.50 116.42 117.12 1x49 h ASP 79 Ca 0.64 -0.02 -0.05 0.00 -0.39 0.00 0.00 57.03 57.21 1x49 h ASP 79 Cb 1.32 -0.20 -0.01 0.00 0.68 0.00 0.00 39.33 41.12 1x49 h ASP 79 CO -0.43 0.59 -0.07 0.40 -1.61 0.00 0.00 179.24 178.12 1x49 h ILE 80 N 0.96 1.30 -0.73 2.25 2.04 -0.10 0.77 117.51 124.00 1x49 h ILE 80 Ca 0.26 -1.09 0.09 0.00 1.00 0.00 0.00 64.86 65.12 1x49 h ILE 80 Cb -0.10 1.63 -0.07 0.00 -0.74 0.00 0.00 36.82 37.54 1x49 h ILE 80 CO -0.06 0.33 0.38 -0.07 0.00 0.00 0.00 178.15 178.73 1x49 h LEU 81 N 0.07 0.52 -0.01 1.44 3.38 -1.00 0.37 115.31 120.09 1x49 h LEU 81 Ca 0.04 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1x49 h LEU 81 Cb 0.54 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.24 1x49 h LEU 81 CO 0.02 0.31 -0.04 -0.78 0.09 0.00 0.00 178.44 178.04 1x49 h ASP 82 N 0.66 0.05 -0.77 -0.43 3.58 -1.23 0.65 116.42 118.92 1x49 h ASP 82 Ca 0.35 -0.66 0.08 0.00 0.42 0.00 0.00 57.03 57.22 1x49 h ASP 82 Cb 0.33 -0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.32 1x49 h ASP 82 CO -0.25 0.70 0.50 -1.13 -2.88 0.00 0.00 179.24 176.19 1x49 h ASN 83 N -0.60 0.68 0.73 2.28 -0.73 -0.53 -1.76 115.58 115.65 1x49 h ASN 83 Ca -0.00 0.01 -0.18 0.00 1.87 0.00 0.00 56.30 58.00 1x49 h ASN 83 Cb 0.70 -0.13 -0.03 0.00 0.27 0.00 0.00 38.32 39.12 1x49 h ASN 83 CO 0.01 0.42 -1.38 -0.08 -0.37 0.00 0.00 177.43 176.03 1x49 h GLU 84 N 0.76 0.00 -0.72 6.67 4.57 -0.30 -3.37 114.58 122.20 1x49 h GLU 84 Ca 0.34 0.00 0.14 0.00 -1.18 0.00 0.00 59.36 58.66 1x49 h GLU 84 Cb 0.35 0.00 -0.14 0.00 -0.16 0.00 0.00 28.75 28.80 1x49 h GLU 84 CO -0.12 0.32 -0.24 -0.97 -1.18 0.00 0.00 179.01 176.82 1x49 h ASN 85 N 0.00 -0.86 -0.88 1.04 -1.24 0.13 -3.42 115.58 110.35 1x49 h ASN 85 Ca -0.16 0.23 -0.71 0.00 0.71 0.00 0.00 56.30 56.37 1x49 h ASN 85 Cb 1.61 0.51 0.04 0.00 0.73 0.00 0.00 38.32 41.20 1x49 h ASN 85 CO 0.05 -0.26 0.18 1.17 -1.29 0.00 0.00 177.43 177.28 1x49 n LYS 86 N -5.48 0.00 -1.38 6.67 3.00 -1.21 -4.53 118.16 115.23 1x49 n LYS 86 Ca 0.09 0.00 -0.50 0.00 -0.00 0.00 0.00 58.31 57.89 1x49 n LYS 86 Cb 0.38 -1.31 -0.12 0.00 0.00 0.00 0.00 35.03 33.97 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 1.83 0.01 -4.17 3.15 0.31 -1.26 -4.86 118.33 113.33 1x49 n VAL 87 Ca 0.20 -0.05 -0.15 0.00 -0.01 0.00 0.00 64.34 64.32 1x49 n VAL 87 Cb 0.04 -0.69 -0.07 0.00 -0.91 0.00 0.00 33.84 32.21 1x49 n VAL 87 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 1x49 s ASP 88 N 7.63 0.95 0.18 4.52 1.11 -1.26 -5.12 116.67 124.69 1x49 s ASP 88 Ca 1.25 -1.52 -0.32 0.00 0.18 0.00 0.00 52.55 52.14 1x49 s ASP 88 Cb -1.29 0.56 -0.12 0.00 1.07 0.00 0.00 42.92 43.14 1x49 s ASP 88 CO 0.56 -1.11 1.76 0.00 1.18 0.00 0.00 175.17 177.56 1x49 h HIS 90 N 7.32 0.60 -1.75 0.00 3.86 -2.00 -3.45 115.15 119.73 1x49 h HIS 90 Ca -0.44 -0.17 -0.53 0.00 -1.16 0.00 0.00 60.37 58.07 1x49 h HIS 90 Cb 1.21 -0.13 0.16 0.00 1.06 0.00 0.00 27.41 29.70 1x49 h HIS 90 CO 0.69 0.82 -1.00 -2.37 0.86 0.00 0.00 177.93 176.92 1x49 n THR 91 N -4.45 0.05 -4.36 2.45 5.66 -1.26 -4.99 114.28 107.37 1x49 n THR 91 Ca -0.05 -0.44 -0.20 0.00 -3.05 0.00 0.00 64.05 60.32 1x49 n THR 91 Cb 0.38 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.07 1x49 n THR 91 CO 0.00 0.00 0.00 -0.55 -3.05 0.00 0.00 175.07 171.47 1x49 s SER 92 N -0.89 1.71 0.01 1.09 0.15 -1.26 -5.18 113.70 109.34 1x49 s SER 92 Ca 0.51 -1.56 -0.28 0.00 0.70 0.00 0.00 55.95 55.32 1x49 s SER 92 Cb -0.45 0.37 0.10 0.00 -1.71 0.00 0.00 66.02 64.33 1x49 s SER 92 CO 0.58 -0.87 1.25 -0.83 1.20 0.00 0.00 173.24 174.57 1x49 s GLY 93 N -3.40 -0.21 0.05 9.45 0.00 -1.26 -5.05 107.32 106.90 1x49 s GLY 93 Ca 0.35 0.24 -0.19 0.00 0.00 0.00 0.00 44.72 45.11 1x49 s GLY 93 CO 0.17 3.06 1.35 -0.56 0.00 0.00 0.00 173.10 177.13 1x49 h PRO 94 N 2.00 0.42 -6.54 2.90 0.13 -2.02 -3.44 132.00 125.44 1x49 h PRO 94 Ca -0.26 -0.22 -0.53 0.00 -0.87 0.00 0.00 66.00 64.12 1x49 h PRO 94 Cb 1.20 0.01 0.02 0.00 0.13 0.00 0.00 31.00 32.36 1x49 h PRO 94 CO 0.31 0.79 0.71 -1.12 -0.23 0.00 0.00 178.00 178.45 1x49 s SER 95 N -6.20 6.84 0.41 1.44 0.01 -1.26 -4.99 113.70 109.94 1x49 s SER 95 Ca -0.14 2.30 -0.23 0.00 1.31 0.00 0.00 55.95 59.19 1x49 s SER 95 Cb 0.06 -2.59 -0.09 0.00 0.21 0.00 0.00 66.02 63.61 1x49 s SER 95 CO 0.77 -0.64 1.02 -0.94 0.41 0.00 0.00 173.24 173.85 1x49 s SER 96 N 1.09 6.81 0.00 2.44 1.04 -1.26 -5.14 113.70 118.68 1x49 s SER 96 Ca 0.64 1.94 0.00 0.00 0.48 0.00 0.00 55.95 59.01 1x49 s SER 96 Cb -0.36 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.18 1x49 s SER 96 CO 0.30 -0.45 0.00 0.61 0.98 0.00 0.00 173.24 174.68