#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2fe9 s ASN 2 N 0.00 -0.64 -1.09 4.04 2.20 -1.26 -4.99 114.94 113.19 2fe9 s ASN 2 Ca 0.00 1.14 -0.22 0.00 -0.94 0.00 0.00 52.86 52.84 2fe9 s ASN 2 Cb 0.00 1.20 -0.03 0.00 -2.00 0.00 0.00 41.25 40.43 2fe9 s ASN 2 CO 0.00 -0.19 1.83 -0.55 -2.94 0.00 0.00 177.10 175.25 2fe9 s SER 3 N 0.81 5.60 0.00 3.54 0.15 -1.26 -4.39 113.70 118.15 2fe9 s SER 3 Ca -0.03 -1.47 0.00 0.00 0.70 0.00 0.00 55.95 55.15 2fe9 s SER 3 Cb -0.05 -2.58 0.00 0.00 -1.71 0.00 0.00 66.02 61.69 2fe9 s SER 3 CO -0.09 -2.41 0.50 -0.24 1.20 0.00 0.00 173.24 172.20 2fe9 n SER 4 N 12.40 0.29 -3.09 5.45 2.88 -1.26 -5.03 113.62 125.25 2fe9 n SER 4 Ca 0.42 -1.13 -0.03 0.00 -1.33 0.00 0.00 58.87 56.80 2fe9 n SER 4 Cb 0.47 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.93 2fe9 n SER 4 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 2fe9 n MET 5 N -0.07 -1.44 -2.20 -1.46 2.81 -1.26 -4.89 117.12 108.61 2fe9 n MET 5 Ca 0.00 1.51 -0.42 0.00 -1.81 0.00 0.00 57.70 56.98 2fe9 n MET 5 Cb 0.42 -5.50 -0.03 0.00 -0.71 0.00 0.00 33.22 27.41 2fe9 n MET 5 CO 0.00 0.00 0.00 1.21 1.51 0.00 0.00 175.97 178.69 2fe9 s ASN 6 N -2.95 6.02 0.04 7.83 3.84 -1.26 -4.87 114.94 123.60 2fe9 s ASN 6 Ca 0.03 0.83 0.09 0.00 0.21 0.00 0.00 52.86 54.02 2fe9 s ASN 6 Cb -0.01 -2.54 0.42 0.00 -0.55 0.00 0.00 41.25 38.58 2fe9 s ASN 6 CO 0.76 -1.69 1.30 -0.81 -2.79 0.00 0.00 177.10 173.87 2fe9 n PRO 7 N 8.43 0.03 0.01 0.43 -0.04 -1.26 -0.92 135.00 141.68 2fe9 n PRO 7 Ca 0.18 0.40 -0.18 0.00 -0.04 0.00 0.00 63.50 63.86 2fe9 n PRO 7 Cb 0.48 -1.56 -0.14 0.00 -0.04 0.00 0.00 33.50 32.24 2fe9 n PRO 7 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 2fe9 h LYS 8 N 0.00 0.22 0.10 0.54 6.56 -1.96 -3.25 116.57 118.79 2fe9 h LYS 8 Ca 0.00 -0.35 -0.28 0.00 -1.06 0.00 0.00 60.65 58.95 2fe9 h LYS 8 Cb 0.13 0.13 0.03 0.00 -0.57 0.00 0.00 32.23 31.95 2fe9 h LYS 8 CO 0.00 1.15 -1.17 0.77 -2.06 0.00 0.00 179.45 178.14 2fe9 h SER 9 N -0.52 0.86 0.13 0.86 0.02 -1.81 -2.92 113.55 110.18 2fe9 h SER 9 Ca -0.09 -0.81 0.00 0.00 -0.84 0.00 0.00 61.79 60.05 2fe9 h SER 9 Cb 1.41 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 63.68 2fe9 h SER 9 CO 0.10 1.58 0.00 0.18 -1.14 0.00 0.00 176.83 177.56 2fe9 n LEU 10 N -3.84 0.00 -0.21 5.07 4.77 -0.10 -1.50 117.00 121.20 2fe9 n LEU 10 Ca -0.13 0.36 0.04 0.00 -0.03 0.00 0.00 56.01 56.25 2fe9 n LEU 10 Cb 0.95 -0.36 0.06 0.00 -2.33 0.00 0.00 43.42 41.74 2fe9 n LEU 10 CO 0.57 -0.29 0.41 0.35 -1.33 0.00 0.00 177.39 177.10 2fe9 n THR 11 N -1.36 0.90 -3.78 -5.08 -2.24 -1.20 -4.60 114.28 96.93 2fe9 n THR 11 Ca 0.02 -1.06 -0.37 0.00 -2.27 0.00 0.00 64.05 60.37 2fe9 n THR 11 Cb 0.05 0.24 -0.13 0.00 -2.10 0.00 0.00 70.33 68.39 2fe9 n THR 11 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2fe9 s ASP 12 N -1.68 5.15 0.66 3.42 -1.08 -0.56 -4.53 116.67 118.04 2fe9 s ASP 12 Ca 0.13 -0.97 0.11 0.00 -0.52 0.00 0.00 52.55 51.30 2fe9 s ASP 12 Cb 0.12 -1.85 0.55 0.00 -1.46 0.00 0.00 42.92 40.28 2fe9 s ASP 12 CO 0.01 -0.26 1.30 -0.65 0.52 0.00 0.00 175.17 176.10 2fe9 h PRO 13 N 8.20 0.00 0.11 4.34 0.11 -1.90 0.13 132.00 142.98 2fe9 h PRO 13 Ca -0.27 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.84 2fe9 h PRO 13 Cb 1.10 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.21 2fe9 h PRO 13 CO 0.60 0.00 -0.07 -0.22 -0.21 0.00 0.00 178.00 178.10 2fe9 h LYS 14 N 0.00 -0.17 0.00 1.05 3.11 -1.93 0.12 116.57 118.74 2fe9 h LYS 14 Ca 0.02 0.01 -0.07 0.00 -2.81 0.00 0.00 60.65 57.80 2fe9 h LYS 14 Cb 1.62 0.04 0.01 0.00 -1.00 0.00 0.00 32.23 32.90 2fe9 h LYS 14 CO -0.00 -0.11 -0.28 -0.07 -2.81 0.00 0.00 179.45 176.17 2fe9 h LEU 15 N -0.18 0.25 -0.46 5.20 -0.00 -1.00 -2.90 115.31 116.22 2fe9 h LEU 15 Ca -0.01 -0.78 0.09 0.00 -0.00 0.00 0.00 57.88 57.18 2fe9 h LEU 15 Cb 0.15 -0.08 -0.08 0.00 -0.00 0.00 0.00 40.66 40.65 2fe9 h LEU 15 CO 0.01 1.00 -0.07 -0.07 -0.00 0.00 0.00 178.44 179.31 2fe9 h LEU 16 N -0.48 -0.34 -1.40 1.67 3.38 -1.41 0.25 115.31 116.99 2fe9 h LEU 16 Ca -0.04 0.13 -0.06 0.00 0.09 0.00 0.00 57.88 58.00 2fe9 h LEU 16 Cb 1.04 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 42.04 2fe9 h LEU 16 CO 0.06 -0.12 -0.28 0.11 0.09 0.00 0.00 178.44 178.30 2fe9 h LYS 17 N 0.04 0.00 -2.42 1.13 1.57 -0.88 -3.22 116.57 112.80 2fe9 h LYS 17 Ca 0.23 0.00 -0.68 0.00 -1.87 0.00 0.00 60.65 58.33 2fe9 h LYS 17 Cb 0.35 0.00 -0.36 0.00 0.08 0.00 0.00 32.23 32.29 2fe9 h LYS 17 CO -0.44 0.28 -0.02 -1.71 -0.57 0.00 0.00 179.45 176.98 2fe9 n ASN 18 N -3.80 5.07 -0.35 0.86 5.15 0.81 -4.93 115.26 118.08 2fe9 n ASN 18 Ca -0.01 -3.51 0.07 0.00 -0.60 0.00 0.00 54.58 50.52 2fe9 n ASN 18 Cb 0.37 -0.88 0.15 0.00 -0.53 0.00 0.00 39.78 38.89 2fe9 n ASN 18 CO 0.00 0.00 0.00 -0.38 1.40 0.00 0.00 177.26 178.28 2fe9 n ILE 19 N 0.68 -0.40 -0.28 -1.44 2.08 -0.71 0.11 119.36 119.39 2fe9 n ILE 19 Ca 0.31 2.20 0.10 0.00 0.56 0.00 0.00 62.75 65.92 2fe9 n ILE 19 Cb 0.37 -3.06 0.25 0.00 -0.75 0.00 0.00 39.64 36.45 2fe9 n ILE 19 CO 0.00 0.00 0.00 -0.65 0.56 0.00 0.00 176.55 176.46 2fe9 h PRO 20 N 0.00 0.25 -0.26 0.38 0.11 -1.84 0.21 132.00 130.85 2fe9 h PRO 20 Ca 0.47 -0.02 -0.14 0.00 0.11 0.00 0.00 66.00 66.43 2fe9 h PRO 20 Cb 0.75 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 31.80 2fe9 h PRO 20 CO -0.98 0.17 -0.37 1.98 -0.21 0.00 0.00 178.00 178.58 2fe9 h MET 21 N 0.26 0.71 -0.94 1.05 4.05 0.45 -2.72 114.93 117.79 2fe9 h MET 21 Ca 0.50 -0.42 0.18 0.00 -0.28 0.00 0.00 59.70 59.69 2fe9 h MET 21 Cb 0.95 0.04 -0.08 0.00 -0.80 0.00 0.00 31.60 31.71 2fe9 h MET 21 CO -0.59 1.04 0.60 2.35 0.23 0.00 0.00 176.91 180.54 2fe9 h TRP 22 N 0.44 0.78 0.00 1.39 7.01 0.20 0.30 115.95 126.07 2fe9 h TRP 22 Ca 0.03 0.02 -0.12 0.00 2.11 0.00 0.00 58.89 60.93 2fe9 h TRP 22 Cb 0.96 -0.24 -0.02 0.00 -2.10 0.00 0.00 29.16 27.76 2fe9 h TRP 22 CO 0.08 0.22 -0.57 -0.07 -2.79 0.00 0.00 178.44 175.31 2fe9 h LEU 23 N 0.59 0.00 -0.99 0.65 3.38 -0.57 -3.17 115.31 115.20 2fe9 h LEU 23 Ca 0.50 0.00 0.07 0.00 0.09 0.00 0.00 57.88 58.53 2fe9 h LEU 23 Cb 0.97 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.65 2fe9 h LEU 23 CO -0.24 0.57 0.64 0.50 0.09 0.00 0.00 178.44 180.00 2fe9 h LYS 24 N 0.00 1.13 0.00 1.13 3.11 -0.08 0.69 116.57 122.54 2fe9 h LYS 24 Ca -0.01 -0.07 0.00 0.00 -2.81 0.00 0.00 60.65 57.77 2fe9 h LYS 24 Cb 1.14 -0.25 0.00 0.00 -1.00 0.00 0.00 32.23 32.12 2fe9 h LYS 24 CO 0.07 0.75 0.00 0.43 -2.81 0.00 0.00 179.45 177.89 2fe9 n SER 25 N -4.51 0.00 -0.36 4.20 7.64 -1.14 -0.89 113.62 118.56 2fe9 n SER 25 Ca 0.15 0.39 0.04 0.00 1.01 0.00 0.00 58.87 60.46 2fe9 n SER 25 Cb 0.18 -0.45 0.04 0.00 -1.01 0.00 0.00 64.21 62.97 2fe9 n SER 25 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 2fe9 n LEU 26 N -1.45 1.79 -0.08 -3.43 4.77 0.10 -4.12 117.00 114.58 2fe9 n LEU 26 Ca 0.06 -1.06 -0.01 0.00 -0.03 0.00 0.00 56.01 54.97 2fe9 n LEU 26 Cb 0.23 -0.01 -0.00 0.00 -2.33 0.00 0.00 43.42 41.31 2fe9 n LEU 26 CO 0.19 0.36 -0.01 0.54 -1.33 0.00 0.00 177.39 177.14 2fe9 n ARG 27 N 0.49 -1.32 -0.90 3.23 5.12 0.20 -4.21 116.66 119.26 2fe9 n ARG 27 Ca 0.05 0.39 -0.03 0.00 -1.93 0.00 0.00 57.85 56.33 2fe9 n ARG 27 Cb 0.23 -4.41 0.28 0.00 -1.16 0.00 0.00 32.46 27.41 2fe9 n ARG 27 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 2fe9 n LEU 28 N -0.12 5.47 0.09 0.55 4.77 0.15 -4.39 117.00 123.52 2fe9 n LEU 28 Ca -0.01 -3.26 0.07 0.00 -0.03 0.00 0.00 56.01 52.77 2fe9 n LEU 28 Cb 0.35 -0.70 0.34 0.00 -2.33 0.00 0.00 43.42 41.08 2fe9 n LEU 28 CO 0.02 0.85 0.70 0.00 -1.33 0.00 0.00 177.39 177.62 2fe9 n HIS 29 N -0.35 0.43 -0.16 -1.77 1.44 -1.18 -0.28 115.22 113.34 2fe9 n HIS 29 Ca 0.37 0.22 0.10 0.00 -2.01 0.00 0.00 57.72 56.40 2fe9 n HIS 29 Cb 1.26 -0.85 0.42 0.00 0.12 0.00 0.00 29.99 30.94 2fe9 n HIS 29 CO 0.00 0.00 0.00 1.57 -2.81 0.00 0.00 176.34 175.10 2fe9 h LYS 30 N 0.00 0.58 -0.58 -1.40 2.10 -1.91 0.50 116.57 115.87 2fe9 h LYS 30 Ca 0.00 -0.03 -0.25 0.00 -2.00 0.00 0.00 60.65 58.36 2fe9 h LYS 30 Cb 0.01 -0.13 -0.15 0.00 -0.90 0.00 0.00 32.23 31.06 2fe9 h LYS 30 CO 0.00 0.38 0.19 0.66 -2.00 0.00 0.00 179.45 178.68 2fe9 n TYR 31 N -4.49 1.83 -0.15 0.07 4.01 0.61 -4.62 117.16 114.42 2fe9 n TYR 31 Ca 0.12 -1.51 -0.08 0.00 -0.16 0.00 0.00 57.90 56.26 2fe9 n TYR 31 Cb 0.34 -0.62 0.00 0.00 -0.31 0.00 0.00 39.34 38.75 2fe9 n TYR 31 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 2fe9 h SER 32 N 1.38 0.59 0.11 7.72 0.02 -0.90 0.54 113.55 123.00 2fe9 h SER 32 Ca 0.31 -0.13 -0.01 0.00 -0.84 0.00 0.00 61.79 61.13 2fe9 h SER 32 Cb 2.07 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 64.46 2fe9 h SER 32 CO 0.62 0.55 -0.05 -0.78 -1.14 0.00 0.00 176.83 176.03 2fe9 h ASP 33 N 0.58 -0.12 0.30 3.07 1.82 -1.82 1.19 116.42 121.44 2fe9 h ASP 33 Ca 0.15 -0.11 -0.04 0.00 -0.39 0.00 0.00 57.03 56.64 2fe9 h ASP 33 Cb 0.12 0.03 -0.01 0.00 0.68 0.00 0.00 39.33 40.16 2fe9 h ASP 33 CO -0.02 0.03 -0.18 0.00 -1.61 0.00 0.00 179.24 177.47 2fe9 h ALA 34 N 0.60 1.45 0.00 -0.78 0.00 -1.82 -2.93 119.26 115.78 2fe9 h ALA 34 Ca -0.01 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.74 2fe9 h ALA 34 Cb 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.99 2fe9 h ALA 34 CO 0.02 0.22 -1.09 1.28 0.00 0.00 0.00 179.25 179.68 2fe9 n LEU 35 N -3.95 0.61 -0.11 0.00 4.32 0.17 -4.47 117.00 113.57 2fe9 n LEU 35 Ca -0.02 -0.37 -0.10 0.00 -0.02 0.00 0.00 56.01 55.51 2fe9 n LEU 35 Cb 0.26 0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 42.04 2fe9 n LEU 35 CO 0.33 0.15 0.90 -1.28 -1.22 0.00 0.00 177.39 176.28 2fe9 h SER 36 N 0.00 0.46 0.00 -1.43 0.87 0.17 -1.72 113.55 111.89 2fe9 h SER 36 Ca 0.00 -0.17 0.00 0.00 -1.23 0.00 0.00 61.79 60.39 2fe9 h SER 36 Cb 0.52 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.37 2fe9 h SER 36 CO 0.00 0.50 0.15 0.61 -0.53 0.00 0.00 176.83 177.56 2fe9 n GLY 37 N -0.75 -0.63 3.29 5.77 0.00 -1.25 -4.29 105.19 107.33 2fe9 n GLY 37 Ca -0.01 0.11 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 2fe9 n GLY 37 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2fe9 s THR 38 N -3.24 2.87 1.23 2.61 2.01 -0.65 -5.13 115.64 115.34 2fe9 s THR 38 Ca -0.01 -0.69 -0.21 0.00 0.31 0.00 0.00 61.69 61.09 2fe9 s THR 38 Cb 0.03 -2.23 0.31 0.00 0.01 0.00 0.00 72.50 70.62 2fe9 s THR 38 CO 0.11 0.50 0.94 -0.81 -0.69 0.00 0.00 174.62 174.67 2fe9 n PRO 39 N 4.15 -3.63 -0.02 4.92 -0.04 -1.26 -4.64 135.00 134.46 2fe9 n PRO 39 Ca -0.19 -1.53 -0.13 0.00 -0.04 0.00 0.00 63.50 61.61 2fe9 n PRO 39 Cb 0.52 -1.61 -0.11 0.00 -0.04 0.00 0.00 33.50 32.26 2fe9 n PRO 39 CO 0.00 0.00 0.00 0.11 -0.04 0.00 0.00 175.50 175.57 2fe9 h TRP 40 N -2.98 -0.00 -0.33 0.54 5.08 -1.94 0.39 115.95 116.72 2fe9 h TRP 40 Ca -0.38 -0.00 0.09 0.00 1.08 0.00 0.00 58.89 59.69 2fe9 h TRP 40 Cb 1.19 0.00 -0.01 0.00 -3.00 0.00 0.00 29.16 27.34 2fe9 h TRP 40 CO 0.00 0.59 0.52 0.97 -1.28 0.00 0.00 178.44 179.25 2fe9 h ILE 41 N -0.60 0.20 0.00 0.12 6.09 -1.91 0.41 117.51 121.81 2fe9 h ILE 41 Ca -0.00 0.00 -0.38 0.00 -1.37 0.00 0.00 64.86 63.11 2fe9 h ILE 41 Cb 0.60 0.55 -0.07 0.00 0.47 0.00 0.00 36.82 38.37 2fe9 h ILE 41 CO 0.00 0.00 -2.45 -0.62 -3.07 0.00 0.00 178.15 172.02 2fe9 n GLU 42 N -3.34 0.67 0.41 2.19 1.02 -1.16 -4.01 120.64 116.41 2fe9 n GLU 42 Ca 0.06 0.09 -0.19 0.00 -0.02 0.00 0.00 57.16 57.10 2fe9 n GLU 42 Cb 0.66 -1.52 -0.09 0.00 -0.02 0.00 0.00 31.44 30.47 2fe9 n GLU 42 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 2fe9 h LEU 43 N 0.00 -1.20 -0.11 -4.62 7.12 0.29 0.63 115.31 117.41 2fe9 h LEU 43 Ca -0.57 0.07 0.00 0.00 0.13 0.00 0.00 57.88 57.51 2fe9 h LEU 43 Cb 2.03 0.35 0.00 0.00 -0.53 0.00 0.00 40.66 42.51 2fe9 h LEU 43 CO -0.05 -0.72 0.07 2.30 -0.13 0.00 0.00 178.44 179.91 2fe9 n ILE 44 N -5.45 1.65 0.18 4.05 -5.35 0.11 -0.05 119.36 114.50 2fe9 n ILE 44 Ca -0.14 0.52 0.10 0.00 -0.27 0.00 0.00 62.75 62.96 2fe9 n ILE 44 Cb 0.48 -1.52 -0.15 0.00 -1.74 0.00 0.00 39.64 36.71 2fe9 n ILE 44 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 2fe9 n TYR 45 N -1.50 0.00 -0.10 4.28 4.02 -0.40 -4.51 117.16 118.96 2fe9 n TYR 45 Ca -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 2fe9 n TYR 45 Cb 0.07 -0.38 0.00 0.00 -0.02 0.00 0.00 39.34 39.01 2fe9 n TYR 45 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 2fe9 n LEU 46 N -2.08 0.00 -3.94 7.72 4.77 0.93 -5.07 117.00 119.33 2fe9 n LEU 46 Ca -0.02 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.86 2fe9 n LEU 46 Cb 0.50 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.57 2fe9 n LEU 46 CO 0.43 -0.96 0.32 -1.81 -1.33 0.00 0.00 177.39 174.04 2fe9 s ASP 47 N -1.83 0.12 0.19 -1.43 1.01 -1.26 -5.00 116.67 108.46 2fe9 s ASP 47 Ca 0.00 -1.05 -0.18 0.00 0.71 0.00 0.00 52.55 52.03 2fe9 s ASP 47 Cb 0.00 0.70 0.14 0.00 1.01 0.00 0.00 42.92 44.77 2fe9 s ASP 47 CO 0.00 -1.36 1.62 -0.78 0.21 0.00 0.00 175.17 174.86 2fe9 h ASP 48 N 2.11 -0.81 -0.06 0.27 1.82 -1.94 0.13 116.42 117.94 2fe9 h ASP 48 Ca -0.27 0.19 0.03 0.00 -0.39 0.00 0.00 57.03 56.59 2fe9 h ASP 48 Cb 1.25 0.44 -0.03 0.00 0.68 0.00 0.00 39.33 41.66 2fe9 h ASP 48 CO 0.35 -0.26 -0.12 -0.08 -1.61 0.00 0.00 179.24 177.52 2fe9 h GLU 49 N -0.12 -0.17 -0.13 0.28 4.81 -1.96 -1.76 114.58 115.53 2fe9 h GLU 49 Ca 0.24 0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.49 2fe9 h GLU 49 Cb 0.49 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.89 2fe9 h GLU 49 CO -0.59 -0.12 0.06 1.15 -0.73 0.00 0.00 179.01 178.79 2fe9 h THR 50 N -0.18 0.99 -0.97 0.32 2.02 -1.74 -1.87 112.91 111.47 2fe9 h THR 50 Ca 0.06 -0.04 0.20 0.00 0.77 0.00 0.00 66.41 67.40 2fe9 h THR 50 Cb 0.27 0.85 -0.11 0.00 -1.74 0.00 0.00 68.15 67.42 2fe9 h THR 50 CO -0.16 0.02 0.57 -0.07 0.37 0.00 0.00 175.52 176.25 2fe9 h LEU 51 N 0.13 0.70 -0.51 2.58 3.38 -0.53 0.42 115.31 121.47 2fe9 h LEU 51 Ca 0.05 0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 2fe9 h LEU 51 Cb 0.01 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 2fe9 h LEU 51 CO -0.04 0.22 0.28 -0.08 0.09 0.00 0.00 178.44 178.91 2fe9 h GLU 52 N 0.68 0.71 -0.19 1.13 4.81 -0.63 0.36 114.58 121.46 2fe9 h GLU 52 Ca 0.57 -0.08 0.01 0.00 -0.13 0.00 0.00 59.36 59.73 2fe9 h GLU 52 Cb 0.94 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 30.17 2fe9 h GLU 52 CO -0.41 0.55 0.13 0.87 -0.73 0.00 0.00 179.01 179.42 2fe9 h LYS 53 N 0.68 0.21 0.03 1.92 1.79 0.54 -2.72 116.57 119.02 2fe9 h LYS 53 Ca 0.18 -0.01 -0.00 0.00 -2.18 0.00 0.00 60.65 58.64 2fe9 h LYS 53 Cb 0.04 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 2fe9 h LYS 53 CO -0.03 0.14 -0.01 0.87 -1.08 0.00 0.00 179.45 179.33 2fe9 h LYS 54 N 0.22 -0.04 0.00 3.15 1.79 -0.51 -3.47 116.57 117.71 2fe9 h LYS 54 Ca 0.07 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.55 2fe9 h LYS 54 Cb 0.03 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.69 2fe9 h LYS 54 CO -0.01 0.64 0.00 0.41 -1.08 0.00 0.00 179.45 179.40 2fe9 n GLY 55 N 0.91 0.00 3.42 3.86 0.00 -0.60 -4.73 105.19 108.06 2fe9 n GLY 55 Ca -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 2fe9 n GLY 55 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2fe9 n VAL 56 N 0.00 2.21 0.08 1.61 0.31 0.12 -4.65 118.33 118.01 2fe9 n VAL 56 Ca 0.00 -2.20 -0.10 0.00 -0.01 0.00 0.00 64.34 62.03 2fe9 n VAL 56 Cb 0.00 -2.25 -0.07 0.00 -0.91 0.00 0.00 33.84 30.61 2fe9 n VAL 56 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 2fe9 h LEU 57 N 15.79 0.25 -8.75 7.52 4.07 -1.79 -2.91 115.31 129.50 2fe9 h LEU 57 Ca 0.31 -0.24 -0.62 0.00 0.08 0.00 0.00 57.88 57.41 2fe9 h LEU 57 Cb 0.85 -0.08 -0.01 0.00 1.08 0.00 0.00 40.66 42.50 2fe9 h LEU 57 CO 1.47 1.11 1.47 0.00 -1.08 0.00 0.00 178.44 181.41 2fe9 n ALA 58 N -2.46 1.41 -0.17 1.53 0.00 -1.26 -4.77 120.51 114.79 2fe9 n ALA 58 Ca -0.04 -0.19 0.27 0.00 0.00 0.00 0.00 53.44 53.48 2fe9 n ALA 58 Cb 0.90 -2.76 0.71 0.00 0.00 0.00 0.00 19.45 18.30 2fe9 n ALA 58 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2fe9 h LEU 59 N 14.02 0.02 -0.15 0.00 -0.00 -1.99 0.34 115.31 127.55 2fe9 h LEU 59 Ca -0.33 0.00 -0.23 0.00 -0.00 0.00 0.00 57.88 57.32 2fe9 h LEU 59 Cb 1.28 -0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.95 2fe9 h LEU 59 CO 1.00 0.01 -0.86 1.23 -0.00 0.00 0.00 178.44 179.81 2fe9 h GLY 60 N 0.02 0.74 0.26 0.83 0.00 -1.97 -2.93 103.07 100.03 2fe9 h GLY 60 Ca 0.41 -1.14 -0.00 0.00 0.00 0.00 0.00 47.33 46.60 2fe9 h GLY 60 CO -0.02 1.01 -0.02 0.00 0.00 0.00 0.00 176.54 177.51 2fe9 h ALA 61 N 0.59 -0.07 0.48 3.60 0.00 -0.81 -3.17 119.26 119.88 2fe9 h ALA 61 Ca -0.07 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.50 2fe9 h ALA 61 Cb 1.49 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.31 2fe9 h ALA 61 CO 0.17 -0.17 -0.23 0.07 0.00 0.00 0.00 179.25 179.09 2fe9 h ARG 62 N -0.81 -0.62 -0.25 0.00 0.11 -1.09 -0.97 114.38 110.75 2fe9 h ARG 62 Ca -0.01 0.04 0.07 0.00 0.10 0.00 0.00 59.98 60.19 2fe9 h ARG 62 Cb 0.65 0.14 -0.01 0.00 1.11 0.00 0.00 29.97 31.86 2fe9 h ARG 62 CO 0.01 -0.41 0.55 0.07 0.10 0.00 0.00 179.97 180.29 2fe9 h ARG 63 N -0.94 0.00 0.20 0.08 0.11 -1.71 0.58 114.38 112.70 2fe9 h ARG 63 Ca -0.07 0.00 -0.28 0.00 0.10 0.00 0.00 59.98 59.74 2fe9 h ARG 63 Cb 0.49 0.00 0.03 0.00 1.11 0.00 0.00 29.97 31.61 2fe9 h ARG 63 CO 0.11 0.00 -1.21 -0.22 0.10 0.00 0.00 179.97 178.75 2fe9 h LYS 64 N 0.00 0.47 -0.24 0.08 1.63 -1.49 -3.24 116.57 113.78 2fe9 h LYS 64 Ca 0.12 -0.77 0.07 0.00 -0.85 0.00 0.00 60.65 59.22 2fe9 h LYS 64 Cb 1.22 0.28 -0.01 0.00 -0.60 0.00 0.00 32.23 33.12 2fe9 h LYS 64 CO -0.00 1.36 0.27 -0.07 -3.45 0.00 0.00 179.45 177.56 2fe9 h LEU 65 N -0.02 0.00 -2.43 5.20 3.38 0.16 0.19 115.31 121.79 2fe9 h LEU 65 Ca -0.21 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.79 2fe9 h LEU 65 Cb 1.94 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.69 2fe9 h LEU 65 CO 0.23 0.00 0.13 -0.07 0.09 0.00 0.00 178.44 178.82 2fe9 h LEU 66 N 0.00 0.00 -0.04 1.67 3.38 -1.51 0.28 115.31 119.09 2fe9 h LEU 66 Ca 0.12 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.83 2fe9 h LEU 66 Cb 0.66 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.43 2fe9 h LEU 66 CO -0.00 0.00 -0.99 0.11 0.09 0.00 0.00 178.44 177.65 2fe9 h LYS 67 N 0.00 0.71 0.00 1.13 1.79 -0.81 -3.02 116.57 116.37 2fe9 h LYS 67 Ca 0.04 -0.72 -0.04 0.00 -2.18 0.00 0.00 60.65 57.75 2fe9 h LYS 67 Cb 0.29 0.20 -0.01 0.00 -1.58 0.00 0.00 32.23 31.13 2fe9 h LYS 67 CO -0.00 1.31 -0.17 0.00 -1.08 0.00 0.00 179.45 179.51 2fe9 h ALA 68 N 0.45 1.01 -0.21 3.86 0.00 -0.67 -2.91 119.26 120.79 2fe9 h ALA 68 Ca -0.11 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.53 2fe9 h ALA 68 Cb 1.63 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.39 2fe9 h ALA 68 CO 0.19 0.21 -0.32 0.74 0.00 0.00 0.00 179.25 180.08 2fe9 h PHE 69 N 0.00 0.72 -0.03 0.00 0.04 -0.72 -3.17 116.94 113.79 2fe9 h PHE 69 Ca -0.00 -0.25 -0.08 0.00 2.80 0.00 0.00 57.97 60.44 2fe9 h PHE 69 Cb 0.71 -0.14 0.01 0.00 2.20 0.00 0.00 35.95 38.73 2fe9 h PHE 69 CO 0.00 0.98 -0.31 0.78 -0.60 0.00 0.00 178.31 179.16 2fe9 h GLY 70 N 0.26 0.29 0.55 -1.45 0.00 -1.46 -2.69 103.07 98.58 2fe9 h GLY 70 Ca 0.02 -0.45 0.15 0.00 0.00 0.00 0.00 47.33 47.04 2fe9 h GLY 70 CO 0.07 0.40 0.56 -2.22 0.00 0.00 0.00 176.54 175.36 2fe9 h ILE 71 N -0.31 0.81 -0.04 2.60 2.04 -1.64 -0.88 117.51 120.10 2fe9 h ILE 71 Ca -0.03 -0.21 -0.03 0.00 1.00 0.00 0.00 64.86 65.59 2fe9 h ILE 71 Cb 1.01 0.16 0.00 0.00 -0.74 0.00 0.00 36.82 37.24 2fe9 h ILE 71 CO 0.06 0.11 -0.10 0.58 0.00 0.00 0.00 178.15 178.81 2fe9 h VAL 72 N 0.60 1.44 -0.33 1.67 2.07 -1.59 -2.77 116.25 117.34 2fe9 h VAL 72 Ca 0.43 -1.44 0.07 0.00 0.82 0.00 0.00 66.70 66.58 2fe9 h VAL 72 Cb 0.78 2.29 -0.07 0.00 -1.52 0.00 0.00 31.29 32.78 2fe9 h VAL 72 CO -0.18 0.39 -0.10 0.40 0.02 0.00 0.00 177.57 178.10 2fe9 h ILE 73 N -0.38 0.63 0.69 4.57 2.04 -0.92 0.32 117.51 124.46 2fe9 h ILE 73 Ca 0.00 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.83 2fe9 h ILE 73 Cb 0.69 0.63 0.01 0.00 -0.74 0.00 0.00 36.82 37.40 2fe9 h ILE 73 CO 0.02 0.00 -0.33 -0.78 0.00 0.00 0.00 178.15 177.06 2fe9 h ASP 74 N -0.03 -0.79 -0.58 1.72 3.58 -1.30 0.23 116.42 119.26 2fe9 h ASP 74 Ca 0.16 -0.00 0.14 0.00 0.42 0.00 0.00 57.03 57.75 2fe9 h ASP 74 Cb 0.27 0.20 -0.03 0.00 1.72 0.00 0.00 39.33 41.50 2fe9 h ASP 74 CO -0.35 -0.45 0.41 1.88 -2.88 0.00 0.00 179.24 177.84 2fe9 h TYR 75 N -1.12 0.20 -0.19 0.28 0.05 -1.40 0.80 116.97 115.59 2fe9 h TYR 75 Ca -0.09 0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.67 2fe9 h TYR 75 Cb 0.74 -0.06 -0.01 0.00 1.01 0.00 0.00 36.73 38.41 2fe9 h TYR 75 CO -0.00 0.08 0.06 -0.22 -1.05 0.00 0.00 178.16 177.03 2fe9 h LYS 76 N 0.18 0.30 0.00 4.88 3.64 -0.04 0.21 116.57 125.73 2fe9 h LYS 76 Ca 0.28 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.59 2fe9 h LYS 76 Cb 0.86 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 2fe9 h LYS 76 CO -0.04 0.41 0.00 0.93 -2.27 0.00 0.00 179.45 178.48 2fe9 h GLU 77 N 0.13 0.00 -0.67 1.90 5.08 0.33 -2.35 114.58 119.00 2fe9 h GLU 77 Ca 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 2fe9 h GLU 77 Cb 0.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.49 2fe9 h GLU 77 CO -0.00 0.00 0.00 0.54 -1.00 0.00 0.00 179.01 178.55 2fe9 n ARG 78 N -2.78 3.28 -2.04 2.33 1.74 0.23 -4.87 116.66 114.54 2fe9 n ARG 78 Ca 0.01 -2.04 -0.14 0.00 -0.77 0.00 0.00 57.85 54.91 2fe9 n ARG 78 Cb 0.26 -1.87 -0.03 0.00 -1.02 0.00 0.00 32.46 29.81 2fe9 n ARG 78 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2fe9 n ASP 79 N 0.55 -3.96 -0.15 0.55 9.92 -0.88 -4.79 116.55 117.79 2fe9 n ASP 79 Ca 0.18 0.23 0.13 0.00 -0.53 0.00 0.00 54.79 54.80 2fe9 n ASP 79 Cb 0.78 -3.47 0.43 0.00 -0.64 0.00 0.00 41.12 38.22 2fe9 n ASP 79 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2fe9 n LEU 80 N -2.48 0.71 -4.40 0.64 4.32 0.67 -4.81 117.00 111.64 2fe9 n LEU 80 Ca -0.15 -0.09 -0.33 0.00 -0.02 0.00 0.00 56.01 55.42 2fe9 n LEU 80 Cb 0.56 -0.19 -0.14 0.00 -1.62 0.00 0.00 43.42 42.03 2fe9 n LEU 80 CO 0.19 0.14 -0.47 -0.63 -1.22 0.00 0.00 177.39 175.40 2fe9 s ILE 81 N -2.62 2.87 0.28 -0.08 1.01 -1.21 -4.91 121.20 116.54 2fe9 s ILE 81 Ca 0.22 -0.76 -0.30 0.00 0.00 0.00 0.00 60.65 59.81 2fe9 s ILE 81 Cb 0.19 -2.14 -0.11 0.00 0.01 0.00 0.00 42.46 40.41 2fe9 s ILE 81 CO 0.54 0.56 1.54 -0.62 0.00 0.00 0.00 174.94 176.96 2fe9 s ASP 82 N -0.24 6.47 0.20 3.58 -1.08 -1.26 -4.85 116.67 119.50 2fe9 s ASP 82 Ca 0.01 2.86 0.16 0.00 -0.52 0.00 0.00 52.55 55.05 2fe9 s ASP 82 Cb -0.13 -2.63 0.80 0.00 -1.46 0.00 0.00 42.92 39.50 2fe9 s ASP 82 CO 0.03 -0.84 1.48 0.54 0.52 0.00 0.00 175.17 176.91 2fe9 n ARG 83 N 2.14 0.10 -0.04 4.34 5.12 -1.26 -1.48 116.66 125.59 2fe9 n ARG 83 Ca 0.07 0.54 -0.05 0.00 -1.93 0.00 0.00 57.85 56.48 2fe9 n ARG 83 Cb 0.38 -1.79 0.16 0.00 -1.16 0.00 0.00 32.46 30.05 2fe9 n ARG 83 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 2fe9 h SER 84 N 0.00 0.62 -0.55 0.55 0.87 -2.02 -2.86 113.55 110.16 2fe9 h SER 84 Ca 0.00 -0.20 -0.01 0.00 -1.23 0.00 0.00 61.79 60.35 2fe9 h SER 84 Cb 0.08 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.84 2fe9 h SER 84 CO 0.00 0.83 0.31 0.00 -0.53 0.00 0.00 176.83 177.44 2fe9 h ALA 85 N 1.23 0.70 0.00 6.23 0.00 -1.60 -3.50 119.26 122.32 2fe9 h ALA 85 Ca 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2fe9 h ALA 85 Cb 0.65 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.22 2fe9 h ALA 85 CO 0.05 0.21 0.00 0.66 0.00 0.00 0.00 179.25 180.17