#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfd n ALA 21 N 0.00 1.14 -2.67 4.61 0.00 -1.26 -5.12 120.51 117.21 3kfd n ALA 21 Ca 0.00 -0.07 -0.32 0.00 0.00 0.00 0.00 53.44 53.06 3kfd n ALA 21 Cb 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 19.45 19.28 3kfd n ALA 21 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kfd s VAL 22 N 0.00 2.22 -0.12 0.00 1.01 -1.26 -5.12 120.40 117.13 3kfd s VAL 22 Ca 0.00 -1.01 -0.05 0.00 0.00 0.00 0.00 61.98 60.92 3kfd s VAL 22 Cb 0.00 -1.81 0.06 0.00 0.00 0.00 0.00 36.38 34.63 3kfd s VAL 22 CO 0.00 0.57 0.25 -0.54 0.00 0.00 0.00 175.10 175.38 3kfd s LYS 23 N -0.26 0.13 -0.00 2.72 1.02 -1.26 -5.16 119.74 116.94 3kfd s LYS 23 Ca -0.00 0.73 0.00 0.00 0.02 0.00 0.00 55.97 56.72 3kfd s LYS 23 Cb -0.13 -0.06 0.00 0.00 -0.52 0.00 0.00 37.83 37.12 3kfd s LYS 23 CO 0.03 -0.29 -0.01 -0.06 -0.92 0.00 0.00 175.35 174.10 3kfd s PHE 24 N 2.40 0.07 0.45 3.18 0.40 -1.26 -5.06 117.98 118.16 3kfd s PHE 24 Ca 0.01 -0.01 -0.25 0.00 -0.60 0.00 0.00 56.93 56.09 3kfd s PHE 24 Cb -0.12 -0.05 -0.08 0.00 0.51 0.00 0.00 43.02 43.28 3kfd s PHE 24 CO -0.08 -0.00 1.32 -1.25 0.70 0.00 0.00 175.22 175.90 3kfd s PRO 25 N 0.00 3.73 0.51 0.24 0.04 -1.26 -4.94 135.00 133.32 3kfd s PRO 25 Ca 0.00 2.17 0.09 0.00 0.04 0.00 0.00 61.00 63.30 3kfd s PRO 25 Cb -0.01 -2.59 0.05 0.00 0.04 0.00 0.00 34.50 31.99 3kfd s PRO 25 CO -0.00 -0.70 0.65 1.14 0.04 0.00 0.00 177.00 178.13 3kfd s GLN 26 N -2.47 2.47 -0.05 4.56 -2.07 -1.26 -4.82 119.66 116.02 3kfd s GLN 26 Ca 0.61 -1.56 -0.14 0.00 -1.82 0.00 0.00 55.36 52.46 3kfd s GLN 26 Cb -0.38 -2.60 -0.05 0.00 -1.09 0.00 0.00 33.01 28.89 3kfd s GLN 26 CO 0.48 -0.61 0.36 -0.51 -1.32 0.00 0.00 175.29 173.70 3kfd s LEU 27 N -4.49 4.41 0.02 2.60 1.43 -1.26 -2.77 118.68 118.62 3kfd s LEU 27 Ca 0.56 0.82 -0.04 0.00 -1.03 0.00 0.00 54.13 54.43 3kfd s LEU 27 Cb -0.06 -2.49 -0.01 0.00 0.03 0.00 0.00 46.19 43.65 3kfd s LEU 27 CO 0.34 0.27 0.06 0.00 0.23 0.00 0.00 176.35 177.26 3kfd s LYS 29 N -1.76 4.39 -0.40 0.00 -0.14 -1.26 -1.52 119.74 119.05 3kfd s LYS 29 Ca -0.12 2.12 0.09 0.00 -1.36 0.00 0.00 55.97 56.70 3kfd s LYS 29 Cb -0.07 -3.13 0.28 0.00 -1.68 0.00 0.00 37.83 33.24 3kfd s LYS 29 CO -0.01 -0.18 0.65 0.34 -0.76 0.00 0.00 175.35 175.38 3kfd n PHE 30 N 1.58 -0.63 0.74 3.18 -0.00 -0.94 -3.14 117.46 118.24 3kfd n PHE 30 Ca 0.02 -3.38 0.09 0.00 -0.00 0.00 0.00 57.45 54.18 3kfd n PHE 30 Cb 0.42 -0.08 0.07 0.00 -0.00 0.00 0.00 39.48 39.89 3kfd n PHE 30 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kfd n ASP 32 N 0.91 0.00 -4.38 0.00 8.00 -0.85 -4.51 116.55 115.71 3kfd n ASP 32 Ca 0.10 0.00 -0.41 0.00 0.71 0.00 0.00 54.79 55.19 3kfd n ASP 32 Cb 0.43 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.42 3kfd n ASP 32 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3kfd s VAL 33 N 0.00 4.63 0.25 2.53 1.01 -1.26 -1.72 120.40 125.84 3kfd s VAL 33 Ca 0.00 -0.84 0.12 0.00 0.00 0.00 0.00 61.98 61.25 3kfd s VAL 33 Cb 0.00 -3.58 -0.05 0.00 0.00 0.00 0.00 36.38 32.75 3kfd s VAL 33 CO 0.00 -0.24 -0.21 -0.13 0.00 0.00 0.00 175.10 174.52 3kfd s ARG 34 N 1.56 1.62 0.38 2.72 1.81 -0.94 -4.98 118.95 121.12 3kfd s ARG 34 Ca 0.02 -1.68 -0.27 0.00 -1.72 0.00 0.00 55.73 52.07 3kfd s ARG 34 Cb -0.19 -1.79 -0.10 0.00 -0.45 0.00 0.00 34.95 32.43 3kfd s ARG 34 CO 0.07 0.35 1.36 -0.06 -0.68 0.00 0.00 175.30 176.34 3kfd s PHE 35 N -2.23 2.81 0.43 -0.53 0.08 -1.26 -1.95 117.98 115.33 3kfd s PHE 35 Ca 0.27 1.34 0.04 0.00 0.12 0.00 0.00 56.93 58.69 3kfd s PHE 35 Cb -0.06 -3.78 -0.04 0.00 -0.57 0.00 0.00 43.02 38.57 3kfd s PHE 35 CO 0.13 -2.31 0.04 0.45 -0.10 0.00 0.00 175.22 173.44 3kfd s SER 36 N -0.48 3.46 0.00 1.36 0.15 -0.03 -4.78 113.70 113.38 3kfd s SER 36 Ca 0.53 -1.54 0.00 0.00 0.70 0.00 0.00 55.95 55.64 3kfd s SER 36 Cb -0.41 0.19 0.00 0.00 -1.71 0.00 0.00 66.02 64.09 3kfd s SER 36 CO 0.55 -0.73 0.01 0.35 1.20 0.00 0.00 173.24 174.61 3kfd n THR 37 N -1.01 0.00 -1.69 6.45 -2.24 -1.26 -4.60 114.28 109.92 3kfd n THR 37 Ca -0.10 -0.23 -0.44 0.00 -2.27 0.00 0.00 64.05 61.02 3kfd n THR 37 Cb 0.66 1.02 -0.04 0.00 -2.10 0.00 0.00 70.33 69.88 3kfd n THR 37 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kfd s ASP 39 N 1.47 -0.27 -1.22 0.00 2.15 -1.26 -4.99 116.67 112.55 3kfd s ASP 39 Ca 0.78 0.24 -0.12 0.00 0.43 0.00 0.00 52.55 53.88 3kfd s ASP 39 Cb -0.57 0.24 0.11 0.00 -0.30 0.00 0.00 42.92 42.40 3kfd s ASP 39 CO 0.36 -0.30 0.43 0.59 -0.17 0.00 0.00 175.17 176.09 3kfd n ASN 40 N 0.48 -2.56 -4.27 -0.34 4.13 -1.26 -4.93 115.26 106.52 3kfd n ASN 40 Ca -0.07 -0.49 -0.24 0.00 1.68 0.00 0.00 54.58 55.46 3kfd n ASN 40 Cb 0.59 -2.18 -0.13 0.00 -1.54 0.00 0.00 39.78 36.52 3kfd n ASN 40 CO 0.00 0.00 0.00 -1.10 0.28 0.00 0.00 177.26 176.44 3kfd s GLN 41 N -6.22 1.14 0.53 3.52 -0.21 -1.26 -5.01 119.66 112.15 3kfd s GLN 41 Ca 0.47 -1.10 0.23 0.00 0.02 0.00 0.00 55.36 54.98 3kfd s GLN 41 Cb -0.26 -1.35 1.46 0.00 1.00 0.00 0.00 33.01 33.85 3kfd s GLN 41 CO 0.57 0.32 2.13 1.57 -2.12 0.00 0.00 175.29 177.77 3kfd h LYS 42 N 4.24 0.00 -1.73 2.91 2.10 -1.96 -3.44 116.57 118.69 3kfd h LYS 42 Ca -0.45 0.00 0.03 0.00 -2.00 0.00 0.00 60.65 58.23 3kfd h LYS 42 Cb 1.18 0.00 -0.24 0.00 -0.90 0.00 0.00 32.23 32.26 3kfd h LYS 42 CO 0.40 0.07 0.35 -1.54 -2.00 0.00 0.00 179.45 176.73 3kfd s SER 43 N -6.50 -0.55 0.27 7.07 1.04 -1.26 -0.77 113.70 113.00 3kfd s SER 43 Ca -0.04 1.05 0.11 0.00 0.48 0.00 0.00 55.95 57.55 3kfd s SER 43 Cb 0.15 1.06 -0.05 0.00 0.10 0.00 0.00 66.02 67.28 3kfd s SER 43 CO 0.61 -0.19 -0.18 0.00 0.98 0.00 0.00 173.24 174.46 3kfd s MET 45 N -3.54 2.51 0.51 0.00 1.75 -1.26 -2.25 119.30 117.01 3kfd s MET 45 Ca 0.29 -1.68 0.30 0.00 -1.25 0.00 0.00 55.69 53.36 3kfd s MET 45 Cb -0.04 -3.88 1.42 0.00 2.84 0.00 0.00 34.83 35.17 3kfd s MET 45 CO 0.14 -1.12 1.85 0.66 -0.65 0.00 0.00 175.02 175.90 3kfd h SER 46 N 8.43 0.10 -3.17 1.11 4.64 -1.13 -3.46 113.55 120.07 3kfd h SER 46 Ca -0.22 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.12 3kfd h SER 46 Cb 1.08 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 3kfd h SER 46 CO 0.83 0.03 0.00 0.59 -0.87 0.00 0.00 176.83 177.40 3kfd n ASN 47 N -4.31 0.00 -4.62 4.97 4.13 -1.25 -4.91 115.26 109.28 3kfd n ASN 47 Ca 0.21 0.00 -0.39 0.00 1.68 0.00 0.00 54.58 56.09 3kfd n ASN 47 Cb 1.01 0.00 -0.09 0.00 -1.54 0.00 0.00 39.78 39.16 3kfd n ASN 47 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kfd n SER 49 N 5.19 0.07 -4.13 0.00 7.64 -1.26 -4.55 113.62 116.58 3kfd n SER 49 Ca -0.08 -0.68 -0.33 0.00 1.01 0.00 0.00 58.87 58.79 3kfd n SER 49 Cb 0.51 -0.04 -0.16 0.00 -1.01 0.00 0.00 64.21 63.52 3kfd n SER 49 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 3kfd s ILE 50 N -1.78 2.26 -0.16 0.44 1.01 -1.26 -5.10 121.20 116.61 3kfd s ILE 50 Ca 0.00 -1.04 0.01 0.00 0.00 0.00 0.00 60.65 59.62 3kfd s ILE 50 Cb 0.00 -2.04 0.00 0.00 0.01 0.00 0.00 42.46 40.43 3kfd s ILE 50 CO 0.00 0.40 -0.17 -0.89 0.00 0.00 0.00 174.94 174.28 3kfd s THR 51 N 1.27 2.50 0.15 2.92 2.01 -1.26 -2.23 115.64 121.00 3kfd s THR 51 Ca 0.02 -0.82 0.06 0.00 0.31 0.00 0.00 61.69 61.26 3kfd s THR 51 Cb -0.15 -2.05 -0.04 0.00 0.01 0.00 0.00 72.50 70.28 3kfd s THR 51 CO -0.10 0.52 -0.13 -0.94 -0.69 0.00 0.00 174.62 173.28 3kfd s SER 52 N 0.90 2.08 -0.13 3.53 1.04 -0.58 -4.95 113.70 115.60 3kfd s SER 52 Ca -0.04 -0.90 -0.23 0.00 0.48 0.00 0.00 55.95 55.26 3kfd s SER 52 Cb -0.15 -0.07 -0.03 0.00 0.10 0.00 0.00 66.02 65.87 3kfd s SER 52 CO -0.02 -0.19 0.69 -0.63 0.98 0.00 0.00 173.24 174.07 3kfd s ILE 53 N -2.59 5.02 0.11 -1.02 1.01 -1.26 -1.78 121.20 120.68 3kfd s ILE 53 Ca 0.14 1.37 -0.31 0.00 0.00 0.00 0.00 60.65 61.84 3kfd s ILE 53 Cb -0.02 -4.01 -0.08 0.00 0.01 0.00 0.00 42.46 38.35 3kfd s ILE 53 CO 0.03 0.17 1.46 0.00 0.00 0.00 0.00 174.94 176.61 3kfd h GLU 55 N 7.11 0.74 -5.72 0.00 4.11 -1.95 -3.38 114.58 115.49 3kfd h GLU 55 Ca -0.42 -0.05 -0.61 0.00 0.07 0.00 0.00 59.36 58.36 3kfd h GLU 55 Cb 1.20 -0.17 -0.11 0.00 0.50 0.00 0.00 28.75 30.18 3kfd h GLU 55 CO 0.89 0.50 0.34 0.15 0.07 0.00 0.00 179.01 180.95 3kfd s LYS 56 N -6.13 3.87 0.60 1.06 1.02 -1.26 -4.94 119.74 113.95 3kfd s LYS 56 Ca -0.13 0.42 0.29 0.00 0.02 0.00 0.00 55.97 56.57 3kfd s LYS 56 Cb 0.13 -3.76 1.62 0.00 -0.52 0.00 0.00 37.83 35.30 3kfd s LYS 56 CO 0.75 -0.72 2.02 -1.00 -0.92 0.00 0.00 175.35 175.48 3kfd h PRO 57 N 8.27 0.00 0.00 -1.68 0.13 -1.94 0.07 132.00 136.85 3kfd h PRO 57 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 3kfd h PRO 57 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 3kfd h PRO 57 CO 0.88 0.00 -0.10 -0.56 -0.23 0.00 0.00 178.00 177.99 3kfd h GLN 58 N 0.00 0.00 -7.15 0.86 -0.00 -1.92 -3.37 115.11 103.54 3kfd h GLN 58 Ca 0.12 0.00 -0.47 0.00 -0.00 0.00 0.00 58.65 58.30 3kfd h GLN 58 Cb 0.71 0.00 0.21 0.00 -0.00 0.00 0.00 27.48 28.41 3kfd h GLN 58 CO -0.00 0.00 0.01 0.39 -0.00 0.00 0.00 178.83 179.23 3kfd n GLU 59 N -2.83 -1.75 -3.94 0.06 1.02 0.01 -4.60 120.64 108.60 3kfd n GLU 59 Ca 0.04 -0.47 -0.18 0.00 -0.02 0.00 0.00 57.16 56.53 3kfd n GLU 59 Cb 0.50 -2.22 -0.07 0.00 -0.02 0.00 0.00 31.44 29.64 3kfd n GLU 59 CO 0.00 0.00 0.00 1.33 1.18 0.00 0.00 177.13 179.64 3kfd n VAL 60 N -4.71 0.00 -3.19 2.62 0.24 0.20 -4.75 118.33 108.74 3kfd n VAL 60 Ca 0.06 -2.07 -0.30 0.00 -2.04 0.00 0.00 64.34 59.99 3kfd n VAL 60 Cb 0.54 0.96 -0.04 0.00 -1.47 0.00 0.00 33.84 33.83 3kfd n VAL 60 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kfd s VAL 62 N -2.11 0.16 -0.16 0.00 1.01 -0.23 -2.38 120.40 116.69 3kfd s VAL 62 Ca 0.48 -0.86 -0.04 0.00 0.00 0.00 0.00 61.98 61.56 3kfd s VAL 62 Cb -0.11 -0.29 0.07 0.00 0.00 0.00 0.00 36.38 36.06 3kfd s VAL 62 CO 0.28 -0.44 0.17 0.00 0.00 0.00 0.00 175.10 175.10 3kfd s ALA 63 N -1.33 -0.07 -0.22 5.51 0.00 -0.22 -2.80 121.76 122.62 3kfd s ALA 63 Ca -0.14 0.23 -0.03 0.00 0.00 0.00 0.00 51.96 52.02 3kfd s ALA 63 Cb -0.09 -1.09 -0.00 0.00 0.00 0.00 0.00 23.12 21.94 3kfd s ALA 63 CO -0.01 -0.99 -0.05 0.08 0.00 0.00 0.00 175.76 174.79 3kfd s VAL 64 N 2.27 3.24 -0.37 0.00 1.01 0.96 -2.03 120.40 125.48 3kfd s VAL 64 Ca 0.05 -0.58 -0.07 0.00 0.00 0.00 0.00 61.98 61.38 3kfd s VAL 64 Cb -0.15 -2.49 0.06 0.00 0.00 0.00 0.00 36.38 33.80 3kfd s VAL 64 CO -0.09 0.40 0.15 0.86 0.00 0.00 0.00 175.10 176.42 3kfd s TRP 65 N 1.45 3.30 -0.31 5.22 -0.00 -0.60 0.25 118.94 128.26 3kfd s TRP 65 Ca 0.05 -1.53 0.03 0.00 -0.00 0.00 0.00 56.10 54.65 3kfd s TRP 65 Cb -0.14 -2.53 0.08 0.00 -0.00 0.00 0.00 33.47 30.88 3kfd s TRP 65 CO -0.04 -0.78 -0.00 1.03 -0.00 0.00 0.00 176.95 177.16 3kfd s ARG 66 N 1.39 1.88 -0.64 5.86 0.52 -0.38 -2.30 118.95 125.28 3kfd s ARG 66 Ca 0.00 -1.63 -0.18 0.00 -0.52 0.00 0.00 55.73 53.41 3kfd s ARG 66 Cb -0.21 -3.12 0.12 0.00 0.52 0.00 0.00 34.95 32.27 3kfd s ARG 66 CO 0.02 -0.78 0.72 0.21 0.02 0.00 0.00 175.30 175.49 3kfd s LYS 67 N 1.02 3.15 0.00 3.54 2.20 -1.20 -2.05 119.74 126.40 3kfd s LYS 67 Ca 0.02 -1.54 0.00 0.00 -0.36 0.00 0.00 55.97 54.09 3kfd s LYS 67 Cb -0.20 -4.35 0.00 0.00 -1.51 0.00 0.00 37.83 31.78 3kfd s LYS 67 CO -0.06 -1.51 0.00 -1.71 -0.36 0.00 0.00 175.35 171.71 3kfd n ASN 68 N 5.94 0.00 0.00 1.43 5.15 -0.97 -3.39 115.26 123.42 3kfd n ASN 68 Ca -0.05 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.93 3kfd n ASN 68 Cb 0.43 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.68 3kfd n ASN 68 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 3kfd n ASP 69 N 0.00 0.00 -0.09 1.20 8.00 -1.26 -4.64 116.55 119.76 3kfd n ASP 69 Ca 0.00 0.00 -0.09 0.00 0.71 0.00 0.00 54.79 55.41 3kfd n ASP 69 Cb 0.00 -0.19 -0.14 0.00 -0.02 0.00 0.00 41.12 40.77 3kfd n ASP 69 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kfd n GLU 70 N -2.23 1.03 -3.63 -1.24 1.02 -1.26 -4.98 120.64 109.35 3kfd n GLU 70 Ca 0.00 -0.00 -0.33 0.00 -0.02 0.00 0.00 57.16 56.80 3kfd n GLU 70 Cb 0.00 -1.46 -0.05 0.00 -0.02 0.00 0.00 31.44 29.91 3kfd n GLU 70 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3kfd s ASN 71 N -5.26 6.56 -0.03 1.62 2.20 -1.26 -5.10 114.94 113.67 3kfd s ASN 71 Ca -0.10 0.69 0.07 0.00 -0.94 0.00 0.00 52.86 52.58 3kfd s ASN 71 Cb 0.05 -2.13 -0.02 0.00 -2.00 0.00 0.00 41.25 37.15 3kfd s ASN 71 CO 0.73 0.13 -0.25 -0.63 -2.94 0.00 0.00 177.10 174.14 3kfd s ILE 72 N -1.49 1.95 -0.04 0.54 1.01 -1.26 -2.29 121.20 119.61 3kfd s ILE 72 Ca 0.36 -1.05 0.02 0.00 0.00 0.00 0.00 60.65 59.98 3kfd s ILE 72 Cb -0.13 -1.62 0.01 0.00 0.01 0.00 0.00 42.46 40.72 3kfd s ILE 72 CO 0.20 0.55 -0.10 0.42 0.00 0.00 0.00 174.94 176.01 3kfd s THR 73 N -0.49 0.92 -0.13 2.92 -4.23 -0.87 -0.85 115.64 112.91 3kfd s THR 73 Ca 0.07 -0.40 -0.03 0.00 -1.18 0.00 0.00 61.69 60.15 3kfd s THR 73 Cb -0.10 -0.84 -0.03 0.00 1.34 0.00 0.00 72.50 72.87 3kfd s THR 73 CO -0.00 0.29 -0.04 -0.22 -0.54 0.00 0.00 174.62 174.11 3kfd s LEU 74 N 0.41 3.27 -0.15 4.79 2.96 -0.82 -1.24 118.68 127.89 3kfd s LEU 74 Ca -0.08 -0.07 0.02 0.00 -0.22 0.00 0.00 54.13 53.77 3kfd s LEU 74 Cb -0.12 -1.77 0.01 0.00 0.50 0.00 0.00 46.19 44.81 3kfd s LEU 74 CO 0.02 0.23 -0.20 -0.70 -1.32 0.00 0.00 176.35 174.38 3kfd s GLU 75 N -0.03 3.06 -0.14 1.98 2.12 0.14 -2.22 118.70 123.61 3kfd s GLU 75 Ca 0.01 -0.82 -0.00 0.00 0.36 0.00 0.00 54.97 54.52 3kfd s GLU 75 Cb -0.13 -2.51 0.03 0.00 0.26 0.00 0.00 34.13 31.77 3kfd s GLU 75 CO 0.03 -0.05 -0.08 0.95 -0.54 0.00 0.00 175.26 175.56 3kfd s THR 76 N 0.93 1.21 0.20 -1.70 -4.23 -0.70 -0.03 115.64 111.32 3kfd s THR 76 Ca -0.04 -0.52 -0.12 0.00 -1.18 0.00 0.00 61.69 59.84 3kfd s THR 76 Cb -0.15 -1.25 -0.00 0.00 1.34 0.00 0.00 72.50 72.44 3kfd s THR 76 CO -0.04 0.30 0.39 0.68 -0.54 0.00 0.00 174.62 175.41 3kfd s VAL 77 N 1.62 0.03 0.29 2.29 -7.23 -1.12 -1.93 120.40 114.35 3kfd s VAL 77 Ca 0.03 -1.29 -0.15 0.00 -1.81 0.00 0.00 61.98 58.76 3kfd s VAL 77 Cb -0.14 -1.93 -0.09 0.00 0.56 0.00 0.00 36.38 34.79 3kfd s VAL 77 CO -0.09 -0.16 0.70 0.00 -0.31 0.00 0.00 175.10 175.25 3kfd s HIS 79 N -1.87 -0.61 -0.20 0.00 5.04 -0.29 -4.94 115.29 112.43 3kfd s HIS 79 Ca 0.51 1.34 -0.29 0.00 -1.54 0.00 0.00 55.06 55.07 3kfd s HIS 79 Cb -0.12 0.35 -0.01 0.00 0.04 0.00 0.00 32.58 32.85 3kfd s HIS 79 CO 0.19 -0.38 1.21 0.34 -2.34 0.00 0.00 174.74 173.76 3kfd s ASP 80 N -0.24 6.95 0.55 9.88 -1.08 -1.26 -0.63 116.67 130.84 3kfd s ASP 80 Ca -0.02 1.55 0.27 0.00 -0.52 0.00 0.00 52.55 53.83 3kfd s ASP 80 Cb -0.03 -2.54 1.46 0.00 -1.46 0.00 0.00 42.92 40.35 3kfd s ASP 80 CO 0.01 -0.78 1.97 1.55 0.52 0.00 0.00 175.17 178.44 3kfd h PRO 81 N 8.16 0.00 0.00 4.34 0.13 -1.93 -1.28 132.00 141.43 3kfd h PRO 81 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 3kfd h PRO 81 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 3kfd h PRO 81 CO 0.98 0.00 0.00 1.63 -0.23 0.00 0.00 178.00 180.38 3kfd n LYS 82 N -4.12 0.31 -4.36 0.86 5.02 -1.26 -4.24 118.16 110.36 3kfd n LYS 82 Ca 0.09 0.09 -0.24 0.00 -2.02 0.00 0.00 58.31 56.24 3kfd n LYS 82 Cb 0.63 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 34.06 3kfd n LYS 82 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kfd s LEU 83 N -2.35 2.95 -0.19 -0.35 1.02 -0.48 -5.06 118.68 114.21 3kfd s LEU 83 Ca 0.17 -0.85 -0.14 0.00 0.02 0.00 0.00 54.13 53.33 3kfd s LEU 83 Cb 0.10 -1.43 -0.04 0.00 0.02 0.00 0.00 46.19 44.83 3kfd s LEU 83 CO 0.20 -0.04 0.33 -2.16 0.02 0.00 0.00 176.35 174.70 3kfd s PRO 84 N -3.63 4.20 -0.32 1.29 0.04 -1.26 -4.22 135.00 131.09 3kfd s PRO 84 Ca 0.32 0.11 -0.11 0.00 0.04 0.00 0.00 61.00 61.36 3kfd s PRO 84 Cb -0.05 -3.49 -0.01 0.00 0.04 0.00 0.00 34.50 31.00 3kfd s PRO 84 CO 0.18 0.08 0.18 -0.47 0.04 0.00 0.00 177.00 177.01 3kfd s TYR 85 N 0.95 3.20 -1.42 0.56 5.04 -0.75 -4.23 117.35 120.70 3kfd s TYR 85 Ca 0.17 -0.52 -0.02 0.00 -2.44 0.00 0.00 57.07 54.25 3kfd s TYR 85 Cb -0.14 -2.39 0.00 0.00 0.35 0.00 0.00 41.96 39.78 3kfd s TYR 85 CO 0.06 -0.45 0.26 0.72 -1.34 0.00 0.00 175.55 174.80 3kfd n HIS 86 N 5.01 -1.26 -2.65 4.97 8.25 -1.26 -3.25 115.22 125.04 3kfd n HIS 86 Ca -0.13 0.22 -0.09 0.00 -0.26 0.00 0.00 57.72 57.46 3kfd n HIS 86 Cb 0.49 -3.76 0.04 0.00 1.12 0.00 0.00 29.99 27.89 3kfd n HIS 86 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 3kfd n ASP 87 N -1.63 -2.74 -3.71 0.41 8.00 -1.26 -5.06 116.55 110.57 3kfd n ASP 87 Ca -0.15 -0.34 -0.11 0.00 0.71 0.00 0.00 54.79 54.90 3kfd n ASP 87 Cb 0.63 -2.95 -0.11 0.00 -0.02 0.00 0.00 41.12 38.67 3kfd n ASP 87 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3kfd s PHE 88 N -3.19 -0.53 0.02 1.24 0.08 -1.20 -5.10 117.98 109.30 3kfd s PHE 88 Ca 0.07 1.16 -0.30 0.00 0.12 0.00 0.00 56.93 57.98 3kfd s PHE 88 Cb -0.01 0.21 -0.04 0.00 -0.57 0.00 0.00 43.02 42.61 3kfd s PHE 88 CO 0.38 -0.31 1.06 0.42 -0.10 0.00 0.00 175.22 176.68 3kfd s ILE 89 N 1.26 4.56 -1.21 0.64 1.01 -1.26 -1.80 121.20 124.39 3kfd s ILE 89 Ca -0.09 1.84 -0.20 0.00 0.00 0.00 0.00 60.65 62.20 3kfd s ILE 89 Cb -0.08 -4.18 0.02 0.00 0.01 0.00 0.00 42.46 38.23 3kfd s ILE 89 CO -0.11 0.14 1.76 -0.76 0.00 0.00 0.00 174.94 175.97 3kfd s LEU 90 N 1.05 3.56 0.10 2.97 1.43 -1.26 -4.72 118.68 121.81 3kfd s LEU 90 Ca 0.54 -2.01 0.02 0.00 -1.03 0.00 0.00 54.13 51.65 3kfd s LEU 90 Cb -0.24 -2.58 -0.24 0.00 0.03 0.00 0.00 46.19 43.16 3kfd s LEU 90 CO 0.28 -1.79 1.21 -0.33 0.23 0.00 0.00 176.35 175.95 3kfd h GLU 91 N 8.63 0.12 -0.54 1.70 4.39 -1.92 -3.24 114.58 123.73 3kfd h GLU 91 Ca 0.34 -0.21 0.00 0.00 0.34 0.00 0.00 59.36 59.82 3kfd h GLU 91 Cb 0.91 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.64 3kfd h GLU 91 CO 1.38 1.10 0.00 -0.40 -1.16 0.00 0.00 179.01 179.93 3kfd n ASP 92 N -3.43 2.81 -0.53 1.42 5.68 -1.26 -4.42 116.55 116.82 3kfd n ASP 92 Ca -0.04 -2.17 0.00 0.00 -0.50 0.00 0.00 54.79 52.08 3kfd n ASP 92 Cb 0.98 -0.39 0.00 0.00 -1.14 0.00 0.00 41.12 40.57 3kfd n ASP 92 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3kfd n ALA 93 N 0.66 2.11 -0.11 2.12 0.00 -1.23 -2.07 120.51 121.99 3kfd n ALA 93 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.59 3kfd n ALA 93 Cb 0.51 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.96 3kfd n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfd n ALA 94 N 0.16 2.19 -1.92 0.00 0.00 -1.26 -4.51 120.51 115.17 3kfd n ALA 94 Ca 0.00 -0.43 -0.35 0.00 0.00 0.00 0.00 53.44 52.66 3kfd n ALA 94 Cb 0.19 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.58 3kfd n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3kfd s SER 95 N -0.03 7.10 0.47 0.00 0.15 -0.88 -4.75 113.70 115.76 3kfd s SER 95 Ca 0.00 1.62 0.26 0.00 0.70 0.00 0.00 55.95 58.53 3kfd s SER 95 Cb 0.00 -2.50 0.67 0.00 -1.71 0.00 0.00 66.02 62.48 3kfd s SER 95 CO 0.00 -0.13 1.73 1.55 1.20 0.00 0.00 173.24 177.59 3kfd h PRO 96 N 2.82 0.00 -5.98 5.44 0.13 -1.91 0.35 132.00 132.85 3kfd h PRO 96 Ca -0.48 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.06 3kfd h PRO 96 Cb 1.19 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.20 3kfd h PRO 96 CO 0.64 0.02 -0.63 0.15 -0.23 0.00 0.00 178.00 177.95 3kfd s LYS 97 N -3.36 2.00 -0.69 0.86 1.02 -1.26 -4.47 119.74 113.84 3kfd s LYS 97 Ca 0.05 -1.82 -0.06 0.00 0.02 0.00 0.00 55.97 54.17 3kfd s LYS 97 Cb 0.06 -1.86 0.18 0.00 -0.52 0.00 0.00 37.83 35.70 3kfd s LYS 97 CO 0.63 0.12 0.54 0.00 -0.92 0.00 0.00 175.35 175.73 3kfd s ILE 99 N -0.09 5.14 -0.39 0.00 -4.36 -1.26 -0.84 121.20 119.41 3kfd s ILE 99 Ca 0.18 0.27 -0.27 0.00 -0.26 0.00 0.00 60.65 60.56 3kfd s ILE 99 Cb -0.17 -3.80 -0.04 0.00 1.25 0.00 0.00 42.46 39.70 3kfd s ILE 99 CO -0.05 -0.03 2.03 -0.04 0.24 0.00 0.00 174.94 177.09 3kfd s MET 100 N 2.10 2.91 -0.81 0.37 -1.94 0.99 -4.50 119.30 118.42 3kfd s MET 100 Ca 0.14 1.41 -0.18 0.00 -1.71 0.00 0.00 55.69 55.35 3kfd s MET 100 Cb -0.16 -4.35 0.15 0.00 2.01 0.00 0.00 34.83 32.48 3kfd s MET 100 CO 0.11 -2.36 0.92 0.15 -0.01 0.00 0.00 175.02 173.83 3kfd s LYS 101 N 6.59 3.45 0.29 2.03 1.02 -1.12 -4.80 119.74 127.19 3kfd s LYS 101 Ca 0.86 -1.82 -0.30 0.00 0.02 0.00 0.00 55.97 54.73 3kfd s LYS 101 Cb -0.22 -4.59 -0.13 0.00 -0.52 0.00 0.00 37.83 32.37 3kfd s LYS 101 CO 0.30 -1.58 1.38 -1.91 -0.92 0.00 0.00 175.35 172.62 3kfd n GLU 102 N 5.80 2.18 -3.98 1.68 0.00 -1.26 -3.66 120.64 121.40 3kfd n GLU 102 Ca 0.12 0.77 -0.27 0.00 0.00 0.00 0.00 57.16 57.78 3kfd n GLU 102 Cb 0.47 -2.41 -0.01 0.00 0.00 0.00 0.00 31.44 29.48 3kfd n GLU 102 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.13 177.28 3kfd s LYS 103 N -1.11 2.24 -0.28 5.31 -0.14 0.73 -4.94 119.74 121.56 3kfd s LYS 103 Ca 0.62 -2.08 -0.04 0.00 -1.36 0.00 0.00 55.97 53.11 3kfd s LYS 103 Cb -0.59 -2.03 0.02 0.00 -1.68 0.00 0.00 37.83 33.55 3kfd s LYS 103 CO 0.55 -0.62 0.01 0.15 -0.76 0.00 0.00 175.35 174.69 3kfd s LYS 104 N -4.25 2.85 -0.01 1.68 1.02 -1.26 -4.32 119.74 115.45 3kfd s LYS 104 Ca 0.30 -0.99 0.01 0.00 0.02 0.00 0.00 55.97 55.31 3kfd s LYS 104 Cb -0.02 -3.18 0.00 0.00 -0.52 0.00 0.00 37.83 34.11 3kfd s LYS 104 CO 0.19 -0.46 -0.01 0.21 -0.92 0.00 0.00 175.35 174.35 3kfd s LYS 105 N 1.38 0.15 0.46 1.68 2.20 -1.26 -5.09 119.74 119.26 3kfd s LYS 105 Ca 0.00 -0.04 -0.22 0.00 -0.36 0.00 0.00 55.97 55.35 3kfd s LYS 105 Cb -0.17 -0.18 -0.10 0.00 -1.51 0.00 0.00 37.83 35.87 3kfd s LYS 105 CO -0.01 0.01 0.84 -2.30 -0.36 0.00 0.00 175.35 173.53 3kfd n PRO 106 N 3.21 1.01 -1.54 4.03 -0.02 -1.26 -3.35 135.00 137.07 3kfd n PRO 106 Ca -0.15 0.37 -0.13 0.00 -2.02 0.00 0.00 63.50 61.57 3kfd n PRO 106 Cb 0.58 -1.90 -0.05 0.00 -0.02 0.00 0.00 33.50 32.11 3kfd n PRO 106 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kfd n GLY 107 N 1.40 1.01 3.63 -1.23 0.00 -1.26 -4.86 105.19 103.89 3kfd n GLY 107 Ca 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.08 3kfd n GLY 107 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kfd s GLU 108 N -3.41 0.20 0.54 1.61 -1.05 -1.21 -4.74 118.70 110.63 3kfd s GLU 108 Ca 0.00 0.13 -0.19 0.00 -0.15 0.00 0.00 54.97 54.76 3kfd s GLU 108 Cb 0.00 0.10 -0.06 0.00 -0.44 0.00 0.00 34.13 33.73 3kfd s GLU 108 CO 0.00 -0.05 1.07 0.95 0.95 0.00 0.00 175.26 178.19 3kfd s THR 109 N -0.50 3.57 -0.27 1.83 -4.23 -1.22 -4.33 115.64 110.49 3kfd s THR 109 Ca 0.06 0.90 -0.01 0.00 -1.18 0.00 0.00 61.69 61.47 3kfd s THR 109 Cb -0.03 -3.36 0.16 0.00 1.34 0.00 0.00 72.50 70.61 3kfd s THR 109 CO -0.09 -0.28 0.45 0.12 -0.54 0.00 0.00 174.62 174.28 3kfd s PHE 110 N -2.05 -1.11 0.01 3.99 2.19 -1.26 -3.23 117.98 116.51 3kfd s PHE 110 Ca 0.68 0.93 0.02 0.00 0.33 0.00 0.00 56.93 58.89 3kfd s PHE 110 Cb -0.19 0.12 -0.04 0.00 -1.31 0.00 0.00 43.02 41.61 3kfd s PHE 110 CO 0.27 -0.84 -0.00 -0.06 1.83 0.00 0.00 175.22 176.42 3kfd s PHE 111 N 2.63 3.05 -0.15 10.12 0.40 -0.97 -0.19 117.98 132.87 3kfd s PHE 111 Ca 0.14 0.06 -0.06 0.00 -0.60 0.00 0.00 56.93 56.47 3kfd s PHE 111 Cb -0.14 -1.65 0.07 0.00 0.51 0.00 0.00 43.02 41.80 3kfd s PHE 111 CO -0.21 0.46 0.33 1.41 0.70 0.00 0.00 175.22 177.91 3kfd s MET 112 N -1.64 0.25 0.25 0.44 1.75 -1.24 -1.55 119.30 117.56 3kfd s MET 112 Ca 0.20 0.81 0.09 0.00 -1.25 0.00 0.00 55.69 55.54 3kfd s MET 112 Cb -0.12 0.06 -0.05 0.00 2.84 0.00 0.00 34.83 37.57 3kfd s MET 112 CO 0.11 -0.23 -0.14 0.00 -0.65 0.00 0.00 175.02 174.11 3kfd s SER 114 N -3.41 -0.49 0.27 0.00 1.04 -1.26 -1.06 113.70 108.79 3kfd s SER 114 Ca 0.26 0.93 0.02 0.00 0.48 0.00 0.00 55.95 57.64 3kfd s SER 114 Cb -0.01 0.92 -0.04 0.00 0.10 0.00 0.00 66.02 66.99 3kfd s SER 114 CO 0.10 -0.16 0.16 0.00 0.98 0.00 0.00 173.24 174.32 3kfd n SER 116 N -0.74 1.41 -3.49 0.00 3.41 0.12 -1.71 113.62 112.63 3kfd n SER 116 Ca 0.02 -2.83 0.00 0.00 -0.26 0.00 0.00 58.87 55.80 3kfd n SER 116 Cb 0.65 -0.66 -0.05 0.00 -0.26 0.00 0.00 64.21 63.89 3kfd n SER 116 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 3kfd s SER 117 N -0.80 -0.57 -0.37 4.04 0.15 -1.26 -4.56 113.70 110.33 3kfd s SER 117 Ca 0.29 0.83 -0.33 0.00 0.70 0.00 0.00 55.95 57.44 3kfd s SER 117 Cb 0.00 1.53 -0.14 0.00 -1.71 0.00 0.00 66.02 65.71 3kfd s SER 117 CO -0.18 -0.12 1.49 0.47 1.20 0.00 0.00 173.24 176.10 3kfd n ASP 118 N 4.58 0.61 -2.83 5.45 8.00 -1.26 0.48 116.55 131.58 3kfd n ASP 118 Ca -0.12 0.57 -0.19 0.00 0.71 0.00 0.00 54.79 55.76 3kfd n ASP 118 Cb 0.54 -0.65 0.05 0.00 -0.02 0.00 0.00 41.12 41.04 3kfd n ASP 118 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 3kfd n GLU 119 N 4.98 -5.58 0.22 -1.24 1.02 0.93 -4.91 120.64 116.06 3kfd n GLU 119 Ca 0.37 0.71 0.13 0.00 -0.02 0.00 0.00 57.16 58.34 3kfd n GLU 119 Cb -0.03 -5.28 0.24 0.00 -0.02 0.00 0.00 31.44 26.35 3kfd n GLU 119 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kfd n ASN 121 N -3.04 1.94 0.10 0.00 6.94 -1.26 -3.56 115.26 116.38 3kfd n ASN 121 Ca 0.04 -1.94 0.01 0.00 -0.02 0.00 0.00 54.58 52.67 3kfd n ASN 121 Cb 0.50 -0.22 -0.02 0.00 -2.36 0.00 0.00 39.78 37.68 3kfd n ASN 121 CO 0.00 0.00 0.00 -0.78 -1.03 0.00 0.00 177.26 175.45 3kfd h ASP 122 N 2.21 0.00 -3.92 0.53 3.58 -1.94 -3.42 116.42 113.47 3kfd h ASP 122 Ca 0.00 0.00 -0.63 0.00 0.42 0.00 0.00 57.03 56.82 3kfd h ASP 122 Cb 0.50 0.00 -0.40 0.00 1.72 0.00 0.00 39.33 41.15 3kfd h ASP 122 CO 0.00 0.55 -0.69 0.21 -2.88 0.00 0.00 179.24 176.44 3kfd s ASN 123 N -6.23 4.29 0.31 2.28 3.04 -1.23 -0.61 114.94 116.78 3kfd s ASN 123 Ca 0.01 -2.58 -0.19 0.00 0.04 0.00 0.00 52.86 50.14 3kfd s ASN 123 Cb 0.08 -1.45 -0.09 0.00 -1.54 0.00 0.00 41.25 38.25 3kfd s ASN 123 CO 0.77 -0.30 0.80 0.27 -3.04 0.00 0.00 177.10 175.61 3kfd s ILE 124 N 0.33 4.53 0.09 -5.21 -4.36 -0.96 -4.45 121.20 111.18 3kfd s ILE 124 Ca 0.15 1.26 0.09 0.00 -0.26 0.00 0.00 60.65 61.89 3kfd s ILE 124 Cb -0.23 -3.74 -0.03 0.00 1.25 0.00 0.00 42.46 39.71 3kfd s ILE 124 CO -0.04 -0.05 -0.24 -0.63 0.24 0.00 0.00 174.94 174.22 3kfd s ILE 125 N -1.83 1.96 0.00 8.37 1.01 -0.02 -2.47 121.20 128.23 3kfd s ILE 125 Ca 0.52 -1.52 0.00 0.00 0.00 0.00 0.00 60.65 59.64 3kfd s ILE 125 Cb -0.13 -1.73 0.00 0.00 0.01 0.00 0.00 42.46 40.61 3kfd s ILE 125 CO 0.18 0.12 0.00 0.49 0.00 0.00 0.00 174.94 175.73 3kfd n PHE 126 N 1.29 0.00 -3.42 3.97 3.01 0.05 -0.01 117.46 122.35 3kfd n PHE 126 Ca -0.18 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.28 3kfd n PHE 126 Cb 0.53 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.00 3kfd n PHE 126 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 3kfd n SER 127 N -1.00 0.00 0.00 4.37 3.41 -0.99 -4.93 113.62 114.49 3kfd n SER 127 Ca 0.00 -0.60 0.00 0.00 -0.26 0.00 0.00 58.87 58.01 3kfd n SER 127 Cb 0.11 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.06 3kfd n SER 127 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26