#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy n VAL 3 N 0.00 0.00 -0.36 5.15 0.31 -1.26 -4.28 118.33 117.89 3kiy n VAL 3 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.24 3kiy n VAL 3 Cb 0.00 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 32.87 3kiy n VAL 3 CO 0.00 0.00 0.00 0.07 -1.32 0.00 0.00 176.83 175.58 3kiy h LYS 4 N 0.00 -0.07 0.00 5.55 2.10 -2.05 -3.44 116.57 118.66 3kiy h LYS 4 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3kiy h LYS 4 Cb 0.00 0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.35 3kiy h LYS 4 CO 0.00 -0.04 0.00 -1.33 -2.00 0.00 0.00 179.45 176.08 3kiy n MET 5 N -5.33 0.00 -3.82 0.07 2.81 -1.26 -5.00 117.12 104.59 3kiy n MET 5 Ca 0.03 0.00 -0.04 0.00 -1.81 0.00 0.00 57.70 55.88 3kiy n MET 5 Cb 0.31 0.00 0.01 0.00 -0.71 0.00 0.00 33.22 32.83 3kiy n MET 5 CO 0.00 0.00 0.00 -3.38 1.51 0.00 0.00 175.97 174.10 3kiy s HIS 6 N 0.00 -0.00 0.00 2.03 -3.43 -1.26 -5.08 115.29 107.54 3kiy s HIS 6 Ca 0.00 -0.41 0.00 0.00 -0.80 0.00 0.00 55.06 53.85 3kiy s HIS 6 Cb 0.00 0.70 0.00 0.00 -1.43 0.00 0.00 32.58 31.85 3kiy s HIS 6 CO 0.00 -1.00 0.00 1.33 -2.00 0.00 0.00 174.74 173.07 3kiy n VAL 7 N -0.58 0.00 -4.27 -5.38 0.24 -1.26 -4.80 118.33 102.28 3kiy n VAL 7 Ca -0.05 0.00 -0.14 0.00 -2.04 0.00 0.00 64.34 62.11 3kiy n VAL 7 Cb 0.60 0.00 -0.03 0.00 -1.47 0.00 0.00 33.84 32.94 3kiy n VAL 7 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 3kiy n LYS 8 N -3.69 1.44 0.00 7.34 4.01 -1.26 -4.92 118.16 121.08 3kiy n LYS 8 Ca 0.00 -1.60 0.00 0.00 -0.51 0.00 0.00 58.31 56.20 3kiy n LYS 8 Cb 0.00 0.41 0.00 0.00 -0.51 0.00 0.00 35.03 34.93 3kiy n LYS 8 CO 0.00 0.00 0.00 0.36 -1.11 0.00 0.00 177.40 176.65 3kiy n LYS 9 N -0.60 0.00 -0.32 1.97 2.85 -1.26 -4.99 118.16 115.81 3kiy n LYS 9 Ca -0.08 0.00 0.07 0.00 -1.05 0.00 0.00 58.31 57.25 3kiy n LYS 9 Cb 0.28 0.00 0.13 0.00 -0.65 0.00 0.00 35.03 34.79 3kiy n LYS 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3kiy n GLY 10 N 0.00 4.06 0.00 2.58 0.00 -1.26 -3.90 105.19 106.67 3kiy n GLY 10 Ca 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.04 3kiy n GLY 10 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3kiy n ASP 11 N -1.05 0.00 -4.30 1.61 5.68 -1.26 -4.00 116.55 113.23 3kiy n ASP 11 Ca 0.14 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 54.07 3kiy n ASP 11 Cb 0.69 0.00 -0.13 0.00 -1.14 0.00 0.00 41.12 40.53 3kiy n ASP 11 CO 0.00 0.00 0.00 -0.89 -1.33 0.00 0.00 177.20 174.98 3kiy s THR 12 N 0.81 3.57 0.00 2.12 2.01 -1.26 -0.84 115.64 122.04 3kiy s THR 12 Ca 0.00 -0.74 0.00 0.00 0.31 0.00 0.00 61.69 61.26 3kiy s THR 12 Cb 0.00 -2.80 0.00 0.00 0.01 0.00 0.00 72.50 69.71 3kiy s THR 12 CO 0.00 0.17 0.00 0.55 -0.69 0.00 0.00 174.62 174.65 3kiy n VAL 13 N 4.80 0.00 -3.72 3.82 3.14 0.19 -2.51 118.33 124.04 3kiy n VAL 13 Ca -0.16 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.11 3kiy n VAL 13 Cb 0.48 -0.65 -0.12 0.00 -1.06 0.00 0.00 33.84 32.50 3kiy n VAL 13 CO 0.00 0.00 0.00 -0.22 -6.46 0.00 0.00 176.83 170.15 3kiy s LEU 14 N 0.00 0.28 0.79 6.55 2.96 0.27 -1.25 118.68 128.27 3kiy s LEU 14 Ca 0.00 0.72 -0.11 0.00 -0.22 0.00 0.00 54.13 54.51 3kiy s LEU 14 Cb 0.00 1.10 0.06 0.00 0.50 0.00 0.00 46.19 47.85 3kiy s LEU 14 CO 0.00 -0.17 1.09 -0.69 -1.32 0.00 0.00 176.35 175.27 3kiy s VAL 15 N 1.05 3.15 0.00 1.68 1.01 -1.26 0.74 120.40 126.77 3kiy s VAL 15 Ca -0.07 0.37 0.00 0.00 0.00 0.00 0.00 61.98 62.28 3kiy s VAL 15 Cb -0.08 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.18 3kiy s VAL 15 CO -0.08 -0.49 0.40 0.00 0.00 0.00 0.00 175.10 174.93 3kiy n ALA 16 N -3.39 1.59 0.00 5.51 0.00 -0.95 -2.36 120.51 120.91 3kiy n ALA 16 Ca 0.07 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.35 3kiy n ALA 16 Cb 0.56 -0.06 0.00 0.00 0.00 0.00 0.00 19.45 19.95 3kiy n ALA 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kiy n SER 17 N 0.00 0.00 -3.43 0.00 3.41 -1.26 -4.74 113.62 107.60 3kiy n SER 17 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3kiy n SER 17 Cb 0.52 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.47 3kiy n SER 17 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kiy n GLY 18 N -0.92 -3.35 0.02 5.00 0.00 -1.26 -4.57 105.19 100.10 3kiy n GLY 18 Ca 0.00 -1.12 0.10 0.00 0.00 0.00 0.00 46.02 45.00 3kiy n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kiy n LYS 19 N -0.93 0.03 -1.31 1.61 5.02 -1.26 -1.66 118.16 119.65 3kiy n LYS 19 Ca 0.00 0.18 -0.29 0.00 -2.02 0.00 0.00 58.31 56.17 3kiy n LYS 19 Cb 0.00 -1.54 0.11 0.00 -0.02 0.00 0.00 35.03 33.58 3kiy n LYS 19 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3kiy n TYR 20 N -1.59 3.04 -1.67 2.13 4.02 -1.26 -5.00 117.16 116.82 3kiy n TYR 20 Ca 0.05 -2.54 -0.56 0.00 -0.01 0.00 0.00 57.90 54.83 3kiy n TYR 20 Cb 0.25 -1.18 -0.07 0.00 -0.02 0.00 0.00 39.34 38.32 3kiy n TYR 20 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 176.86 177.02 3kiy n LYS 21 N -0.99 1.20 -2.55 -0.72 0.00 -0.67 -3.83 118.16 110.60 3kiy n LYS 21 Ca 0.59 0.43 -0.05 0.00 0.00 0.00 0.00 58.31 59.29 3kiy n LYS 21 Cb 1.02 -2.17 -0.04 0.00 0.00 0.00 0.00 35.03 33.84 3kiy n LYS 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kiy n GLY 22 N 4.55 -5.03 0.02 3.14 0.00 -0.99 -4.87 105.19 102.00 3kiy n GLY 22 Ca 0.28 1.48 0.00 0.00 0.00 0.00 0.00 46.02 47.79 3kiy n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kiy n ARG 23 N 1.44 0.00 -1.79 1.61 5.12 -1.25 -4.83 116.66 116.96 3kiy n ARG 23 Ca -0.33 -0.30 0.00 0.00 -1.93 0.00 0.00 57.85 55.28 3kiy n ARG 23 Cb 0.51 -0.29 0.00 0.00 -1.16 0.00 0.00 32.46 31.52 3kiy n ARG 23 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 3kiy n VAL 24 N 0.00 -0.25 -3.98 1.55 0.31 -1.26 -4.77 118.33 109.92 3kiy n VAL 24 Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.25 3kiy n VAL 24 Cb 0.50 -1.39 -0.09 0.00 -0.91 0.00 0.00 33.84 31.95 3kiy n VAL 24 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 3kiy s GLY 25 N 0.00 0.28 0.00 2.92 0.00 -0.38 -4.94 107.32 105.21 3kiy s GLY 25 Ca 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 44.72 43.88 3kiy s GLY 25 CO 0.00 -0.97 0.00 1.17 0.00 0.00 0.00 173.10 173.30 3kiy n LYS 26 N 0.35 0.95 0.00 2.90 4.81 -1.26 0.54 118.16 126.45 3kiy n LYS 26 Ca -0.16 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.28 3kiy n LYS 26 Cb 0.60 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.65 3kiy n LYS 26 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 3kiy n VAL 27 N -1.06 0.00 -1.35 3.15 0.31 -0.02 -4.18 118.33 115.18 3kiy n VAL 27 Ca 0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 64.34 64.12 3kiy n VAL 27 Cb 0.00 0.00 0.16 0.00 -0.91 0.00 0.00 33.84 33.09 3kiy n VAL 27 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kiy n LYS 28 N 0.00 2.29 -3.02 5.55 4.01 -1.25 -3.91 118.16 121.84 3kiy n LYS 28 Ca 0.00 -3.18 0.00 0.00 -0.51 0.00 0.00 58.31 54.62 3kiy n LYS 28 Cb 0.00 -2.11 0.00 0.00 -0.51 0.00 0.00 35.03 32.41 3kiy n LYS 28 CO 0.00 0.00 0.00 0.39 -1.11 0.00 0.00 177.40 176.68 3kiy n GLU 29 N -1.08 -1.00 -1.14 1.97 4.71 -1.26 -2.37 120.64 120.48 3kiy n GLU 29 Ca 0.53 -0.26 -0.37 0.00 -0.01 0.00 0.00 57.16 57.05 3kiy n GLU 29 Cb 1.28 0.47 0.02 0.00 -1.01 0.00 0.00 31.44 32.20 3kiy n GLU 29 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 3kiy n VAL 30 N -0.93 0.00 0.00 2.62 0.31 -1.26 -4.77 118.33 114.29 3kiy n VAL 30 Ca 0.00 -0.49 0.00 0.00 -0.01 0.00 0.00 64.34 63.84 3kiy n VAL 30 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kiy n VAL 30 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3kiy n LEU 31 N 2.75 0.59 -1.25 7.52 7.99 -1.19 -5.00 117.00 128.41 3kiy n LEU 31 Ca 0.05 0.00 0.08 0.00 -0.01 0.00 0.00 56.01 56.13 3kiy n LEU 31 Cb 0.49 0.00 0.30 0.00 -0.11 0.00 0.00 43.42 44.09 3kiy n LEU 31 CO 0.52 0.00 0.76 -0.81 -1.51 0.00 0.00 177.39 176.35 3kiy n PRO 32 N -0.66 3.51 -0.29 3.23 -0.04 -1.26 -4.96 135.00 134.53 3kiy n PRO 32 Ca 0.00 -2.77 0.04 0.00 -0.04 0.00 0.00 63.50 60.73 3kiy n PRO 32 Cb 0.00 -1.83 0.10 0.00 -0.04 0.00 0.00 33.50 31.73 3kiy n PRO 32 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 3kiy n LYS 33 N 0.42 -0.09 -0.60 0.54 4.81 -1.26 0.28 118.16 122.26 3kiy n LYS 33 Ca 0.22 1.26 0.09 0.00 -0.87 0.00 0.00 58.31 59.01 3kiy n LYS 33 Cb 0.86 -1.88 0.35 0.00 0.02 0.00 0.00 35.03 34.38 3kiy n LYS 33 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 3kiy n LYS 34 N -5.30 3.71 -3.93 1.64 5.02 -1.26 -4.98 118.16 113.07 3kiy n LYS 34 Ca 0.12 -2.87 -0.41 0.00 -2.02 0.00 0.00 58.31 53.13 3kiy n LYS 34 Cb 0.39 -1.88 0.03 0.00 -0.02 0.00 0.00 35.03 33.55 3kiy n LYS 34 CO 0.00 0.00 0.00 0.98 -0.52 0.00 0.00 177.40 177.86 3kiy n TYR 35 N 1.00 -1.59 -3.99 2.13 9.36 0.79 -4.87 117.16 119.99 3kiy n TYR 35 Ca 0.25 0.21 -0.02 0.00 3.32 0.00 0.00 57.90 61.66 3kiy n TYR 35 Cb 0.88 -3.03 -0.01 0.00 -0.63 0.00 0.00 39.34 36.56 3kiy n TYR 35 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 3kiy n ALA 36 N -4.72 0.05 -2.60 2.98 0.00 -1.26 -1.49 120.51 113.47 3kiy n ALA 36 Ca -0.10 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.18 3kiy n ALA 36 Cb 0.57 0.13 0.00 0.00 0.00 0.00 0.00 19.45 20.15 3kiy n ALA 36 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 3kiy n VAL 37 N -0.05 0.00 0.00 0.00 0.24 0.02 -3.17 118.33 115.38 3kiy n VAL 37 Ca 0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.31 3kiy n VAL 37 Cb 0.05 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.42 3kiy n VAL 37 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kiy n ILE 38 N 0.00 0.00 0.00 1.34 0.13 -1.00 -4.57 119.36 115.26 3kiy n ILE 38 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.65 3kiy n ILE 38 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 39.64 38.80 3kiy n ILE 38 CO 0.00 0.00 0.00 0.52 2.80 0.00 0.00 176.55 179.87 3kiy n VAL 39 N 0.00 0.00 -1.26 9.51 0.31 -1.25 -4.08 118.33 121.55 3kiy n VAL 39 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3kiy n VAL 39 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kiy n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3kiy n GLU 40 N 13.95 0.00 -2.14 5.55 -0.58 -1.26 -4.70 120.64 131.47 3kiy n GLU 40 Ca 0.00 -0.22 -0.09 0.00 -0.42 0.00 0.00 57.16 56.43 3kiy n GLU 40 Cb 0.00 -0.37 0.01 0.00 -0.57 0.00 0.00 31.44 30.51 3kiy n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kiy n GLY 41 N 0.00 2.50 2.48 0.62 0.00 -1.26 -4.98 105.19 104.56 3kiy n GLY 41 Ca 0.00 -2.20 -0.01 0.00 0.00 0.00 0.00 46.02 43.81 3kiy n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3kiy n VAL 42 N -1.22 -5.28 -3.74 1.61 0.31 -1.26 -4.07 118.33 104.67 3kiy n VAL 42 Ca 0.02 1.14 -0.13 0.00 -0.01 0.00 0.00 64.34 65.36 3kiy n VAL 42 Cb 0.24 -3.60 -0.14 0.00 -0.91 0.00 0.00 33.84 29.44 3kiy n VAL 42 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 3kiy s ASN 43 N -0.24 -0.21 -0.23 4.52 -0.87 -1.26 -1.27 114.94 115.39 3kiy s ASN 43 Ca -0.05 0.44 -0.01 0.00 -1.57 0.00 0.00 52.86 51.67 3kiy s ASN 43 Cb 0.00 0.33 0.07 0.00 -0.02 0.00 0.00 41.25 41.63 3kiy s ASN 43 CO 0.14 -0.16 0.02 -0.63 -2.57 0.00 0.00 177.10 173.90 3kiy s ILE 44 N 1.21 0.87 -0.08 0.60 1.01 -1.26 -5.04 121.20 118.52 3kiy s ILE 44 Ca -0.09 -0.91 -0.03 0.00 0.00 0.00 0.00 60.65 59.62 3kiy s ILE 44 Cb -0.11 -1.37 -0.02 0.00 0.01 0.00 0.00 42.46 40.97 3kiy s ILE 44 CO -0.07 -0.27 0.22 0.52 0.00 0.00 0.00 174.94 175.33 3kiy n VAL 45 N 4.90 0.00 -3.63 2.92 0.31 -1.26 -4.78 118.33 116.79 3kiy n VAL 45 Ca -0.08 0.00 -0.36 0.00 -0.01 0.00 0.00 64.34 63.88 3kiy n VAL 45 Cb 0.45 -0.04 -0.07 0.00 -0.91 0.00 0.00 33.84 33.27 3kiy n VAL 45 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3kiy s LYS 46 N 0.73 4.05 0.33 5.55 2.20 -1.26 -4.90 119.74 126.45 3kiy s LYS 46 Ca 0.11 0.03 0.09 0.00 -0.36 0.00 0.00 55.97 55.85 3kiy s LYS 46 Cb -0.11 -3.36 0.81 0.00 -1.51 0.00 0.00 37.83 33.67 3kiy s LYS 46 CO 0.04 0.41 1.80 0.87 -0.36 0.00 0.00 175.35 178.11 3kiy h LYS 47 N 6.12 0.67 -1.95 4.03 6.56 -1.89 -2.70 116.57 127.41 3kiy h LYS 47 Ca -0.45 -0.04 -0.02 0.00 -1.06 0.00 0.00 60.65 59.08 3kiy h LYS 47 Cb 1.18 -0.15 0.00 0.00 -0.57 0.00 0.00 32.23 32.69 3kiy h LYS 47 CO 0.71 0.44 -0.10 0.00 -2.06 0.00 0.00 179.45 178.44 3kiy n ALA 48 N -2.38 -1.11 -0.90 3.86 0.00 -1.26 -3.16 120.51 115.56 3kiy n ALA 48 Ca 0.22 0.01 -0.35 0.00 0.00 0.00 0.00 53.44 53.33 3kiy n ALA 48 Cb 0.59 -0.12 0.08 0.00 0.00 0.00 0.00 19.45 20.00 3kiy n ALA 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kiy n VAL 49 N 0.29 0.00 -2.68 0.00 0.31 -1.26 -3.71 118.33 111.27 3kiy n VAL 49 Ca -0.00 -0.33 -0.42 0.00 -0.01 0.00 0.00 64.34 63.58 3kiy n VAL 49 Cb 0.05 -0.26 -0.03 0.00 -0.91 0.00 0.00 33.84 32.69 3kiy n VAL 49 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kiy s ARG 50 N -2.69 3.30 -0.10 5.55 1.04 -1.26 -4.86 118.95 119.94 3kiy s ARG 50 Ca 0.47 -0.21 0.03 0.00 -1.04 0.00 0.00 55.73 54.98 3kiy s ARG 50 Cb -0.16 -4.11 0.00 0.00 -2.04 0.00 0.00 34.95 28.65 3kiy s ARG 50 CO 0.75 -1.79 -0.21 0.08 -0.04 0.00 0.00 175.30 174.08 3kiy s VAL 51 N 4.78 1.86 0.18 4.99 1.01 -1.16 -4.90 120.40 127.16 3kiy s VAL 51 Ca 0.34 -0.89 -0.21 0.00 0.00 0.00 0.00 61.98 61.22 3kiy s VAL 51 Cb -0.10 -1.62 0.11 0.00 0.00 0.00 0.00 36.38 34.76 3kiy s VAL 51 CO 0.18 0.51 1.59 0.28 0.00 0.00 0.00 175.10 177.67 3kiy h SER 52 N 6.88 -1.12 -0.13 3.32 0.02 -1.81 0.63 113.55 121.34 3kiy h SER 52 Ca -0.24 0.22 0.05 0.00 -0.84 0.00 0.00 61.79 60.98 3kiy h SER 52 Cb 1.22 0.55 -0.02 0.00 0.14 0.00 0.00 62.40 64.29 3kiy h SER 52 CO 0.48 -0.30 0.04 -2.65 -1.14 0.00 0.00 176.83 173.26 3kiy n PRO 53 N -5.43 -0.01 0.00 3.45 -0.02 -1.26 -3.23 135.00 128.50 3kiy n PRO 53 Ca 0.03 0.18 0.00 0.00 -2.02 0.00 0.00 63.50 61.70 3kiy n PRO 53 Cb 0.35 -0.31 0.00 0.00 -0.02 0.00 0.00 33.50 33.52 3kiy n PRO 53 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3kiy n LYS 54 N -3.51 0.35 -1.83 -0.52 5.02 -1.13 -4.96 118.16 111.58 3kiy n LYS 54 Ca 0.04 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.11 3kiy n LYS 54 Cb 0.14 -0.03 0.04 0.00 -0.02 0.00 0.00 35.03 35.16 3kiy n LYS 54 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3kiy n TYR 55 N 0.00 2.57 -0.19 2.13 4.01 0.21 -4.93 117.16 120.96 3kiy n TYR 55 Ca 0.00 -2.23 -0.04 0.00 -0.16 0.00 0.00 57.90 55.46 3kiy n TYR 55 Cb 0.00 -0.44 -0.03 0.00 -0.31 0.00 0.00 39.34 38.55 3kiy n TYR 55 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3kiy n PRO 56 N -0.77 -0.19 -1.08 -0.72 -0.04 -0.70 -3.01 135.00 128.49 3kiy n PRO 56 Ca 0.44 0.71 0.00 0.00 -0.04 0.00 0.00 63.50 64.61 3kiy n PRO 56 Cb 0.92 -1.05 0.00 0.00 -0.04 0.00 0.00 33.50 33.33 3kiy n PRO 56 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 3kiy n GLN 57 N -4.61 2.18 0.00 0.54 7.27 -1.26 -4.55 117.38 116.96 3kiy n GLN 57 Ca 0.02 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.09 3kiy n GLN 57 Cb 0.14 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.79 3kiy n GLN 57 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3kiy n GLY 58 N 5.00 2.95 0.00 1.69 0.00 -1.26 -4.83 105.19 108.73 3kiy n GLY 58 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.04 3kiy n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kiy n GLY 59 N 0.00 1.14 0.00 -0.02 0.00 -1.26 -4.40 105.19 100.65 3kiy n GLY 59 Ca 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.28 3kiy n GLY 59 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3kiy n PHE 60 N 0.34 0.00 -4.75 1.61 -0.00 -1.19 -4.79 117.46 108.68 3kiy n PHE 60 Ca 0.00 0.00 -0.33 0.00 -0.00 0.00 0.00 57.45 57.12 3kiy n PHE 60 Cb 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 39.48 39.35 3kiy n PHE 60 CO 0.00 0.00 0.00 -1.50 -0.00 0.00 0.00 176.76 175.26 3kiy s ILE 61 N 0.00 3.24 0.38 -2.13 1.10 -1.02 -4.45 121.20 118.31 3kiy s ILE 61 Ca 0.00 -0.62 0.08 0.00 -0.51 0.00 0.00 60.65 59.60 3kiy s ILE 61 Cb 0.00 -2.33 -0.04 0.00 0.15 0.00 0.00 42.46 40.23 3kiy s ILE 61 CO 0.00 0.55 0.18 -0.70 -2.11 0.00 0.00 174.94 172.86 3kiy s GLU 62 N -0.16 2.33 0.00 3.50 -6.30 -1.26 -4.37 118.70 112.44 3kiy s GLU 62 Ca 0.00 -1.66 0.00 0.00 -2.50 0.00 0.00 54.97 50.81 3kiy s GLU 62 Cb -0.13 -2.12 0.00 0.00 0.00 0.00 0.00 34.13 31.87 3kiy s GLU 62 CO 0.03 -0.01 0.00 0.36 0.02 0.00 0.00 175.26 175.66 3kiy n LYS 63 N -1.22 0.86 -1.86 4.30 2.85 -1.26 -4.93 118.16 116.90 3kiy n LYS 63 Ca -0.02 0.00 -0.30 0.00 -1.05 0.00 0.00 58.31 56.95 3kiy n LYS 63 Cb 0.63 0.00 0.16 0.00 -0.65 0.00 0.00 35.03 35.16 3kiy n LYS 63 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 3kiy s GLU 64 N 4.54 0.93 -0.08 -1.58 2.56 -1.26 -4.30 118.70 119.51 3kiy s GLU 64 Ca 0.00 -0.22 -0.10 0.00 0.00 0.00 0.00 54.97 54.65 3kiy s GLU 64 Cb 0.00 -1.86 0.02 0.00 2.00 0.00 0.00 34.13 34.29 3kiy s GLU 64 CO 0.00 -2.25 0.27 0.00 -0.56 0.00 0.00 175.26 172.73 3kiy s ALA 65 N -3.73 -0.68 0.00 6.30 0.00 -0.39 -4.82 121.76 118.44 3kiy s ALA 65 Ca 0.70 0.63 0.00 0.00 0.00 0.00 0.00 51.96 53.29 3kiy s ALA 65 Cb -0.07 -0.32 0.00 0.00 0.00 0.00 0.00 23.12 22.74 3kiy s ALA 65 CO 0.52 -0.16 0.00 -2.30 0.00 0.00 0.00 175.76 173.82 3kiy n PRO 66 N 2.51 0.00 -0.76 0.00 -0.02 -1.26 -4.58 135.00 130.89 3kiy n PRO 66 Ca -0.15 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.33 3kiy n PRO 66 Cb 0.57 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.05 3kiy n PRO 66 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 3kiy n LEU 67 N 0.00 -1.96 -4.69 2.45 7.94 -1.26 -2.92 117.00 116.56 3kiy n LEU 67 Ca 0.00 0.00 -0.44 0.00 -1.11 0.00 0.00 56.01 54.46 3kiy n LEU 67 Cb 0.00 -0.98 -0.04 0.00 0.53 0.00 0.00 43.42 42.93 3kiy n LEU 67 CO 0.00 0.00 1.38 1.57 -1.11 0.00 0.00 177.39 179.23 3kiy n HIS 68 N 0.06 2.51 -0.26 1.96 -0.00 -1.26 -0.80 115.22 117.43 3kiy n HIS 68 Ca 0.00 0.02 0.25 0.00 -0.00 0.00 0.00 57.72 57.99 3kiy n HIS 68 Cb 0.00 -2.66 0.61 0.00 -0.00 0.00 0.00 29.99 27.94 3kiy n HIS 68 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3kiy h ALA 69 N 7.57 2.53 0.00 1.57 0.00 -1.51 0.42 119.26 129.84 3kiy h ALA 69 Ca -0.46 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.46 3kiy h ALA 69 Cb 1.23 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.06 3kiy h ALA 69 CO 0.93 -0.85 0.00 0.45 0.00 0.00 0.00 179.25 179.78 3kiy n SER 70 N -4.43 0.00 0.12 0.00 2.88 -1.26 -3.05 113.62 107.88 3kiy n SER 70 Ca 0.22 0.39 -0.24 0.00 -1.33 0.00 0.00 58.87 57.90 3kiy n SER 70 Cb 0.91 -0.44 -0.16 0.00 -0.75 0.00 0.00 64.21 63.77 3kiy n SER 70 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 3kiy h LYS 71 N 0.00 0.48 -6.86 -1.46 1.79 -0.51 -3.47 116.57 106.54 3kiy h LYS 71 Ca 0.00 -0.82 -0.49 0.00 -2.18 0.00 0.00 60.65 57.15 3kiy h LYS 71 Cb 0.21 0.31 0.03 0.00 -1.58 0.00 0.00 32.23 31.19 3kiy h LYS 71 CO 0.00 1.39 0.07 0.14 -1.08 0.00 0.00 179.45 179.97 3kiy s VAL 72 N -2.58 4.92 -0.01 0.50 -7.23 -1.17 -2.23 120.40 112.60 3kiy s VAL 72 Ca -0.12 0.17 0.01 0.00 -1.81 0.00 0.00 61.98 60.23 3kiy s VAL 72 Cb 0.04 -3.85 0.01 0.00 0.56 0.00 0.00 36.38 33.14 3kiy s VAL 72 CO 0.91 -0.76 -0.01 -0.13 -0.31 0.00 0.00 175.10 174.79 3kiy s ARG 73 N -4.55 0.21 0.61 4.82 0.52 0.23 -4.90 118.95 115.88 3kiy s ARG 73 Ca 0.47 -0.02 -0.18 0.00 -0.52 0.00 0.00 55.73 55.47 3kiy s ARG 73 Cb -0.10 -0.27 -0.03 0.00 0.52 0.00 0.00 34.95 35.07 3kiy s ARG 73 CO 0.42 -0.01 1.19 -1.25 0.02 0.00 0.00 175.30 175.66 3kiy s PRO 74 N 0.31 2.92 -0.11 3.54 0.04 -1.26 0.94 135.00 141.38 3kiy s PRO 74 Ca -0.03 1.74 -0.06 0.00 0.04 0.00 0.00 61.00 62.69 3kiy s PRO 74 Cb -0.05 -1.93 0.04 0.00 0.04 0.00 0.00 34.50 32.60 3kiy s PRO 74 CO -0.01 -1.22 0.26 -1.50 0.04 0.00 0.00 177.00 174.57 3kiy s ILE 75 N -1.74 -0.03 -0.08 0.56 2.07 -1.05 -3.87 121.20 117.06 3kiy s ILE 75 Ca 0.75 0.12 -0.15 0.00 -1.41 0.00 0.00 60.65 59.96 3kiy s ILE 75 Cb -0.28 -0.39 0.03 0.00 0.13 0.00 0.00 42.46 41.95 3kiy s ILE 75 CO 0.34 0.05 0.37 0.00 -1.91 0.00 0.00 174.94 173.79 3kiy n PRO 77 N 2.01 -0.96 0.00 0.00 -0.02 -1.26 -4.19 135.00 130.58 3kiy n PRO 77 Ca -0.17 0.03 0.00 0.00 -2.02 0.00 0.00 63.50 61.33 3kiy n PRO 77 Cb 0.57 -1.02 0.00 0.00 -0.02 0.00 0.00 33.50 33.03 3kiy n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kiy n ALA 78 N -1.69 0.00 -3.00 3.55 0.00 -1.26 -5.02 120.51 113.09 3kiy n ALA 78 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3kiy n ALA 78 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.60 3kiy n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kiy n GLY 80 N 3.19 -1.10 1.05 0.00 0.00 -1.25 -3.79 105.19 103.28 3kiy n GLY 80 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3kiy n GLY 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kiy n LYS 81 N 0.00 -2.71 -0.90 1.61 4.81 -1.26 -4.51 118.16 115.20 3kiy n LYS 81 Ca 0.00 2.02 -0.35 0.00 -0.87 0.00 0.00 58.31 59.10 3kiy n LYS 81 Cb 0.00 -2.13 0.08 0.00 0.02 0.00 0.00 35.03 33.00 3kiy n LYS 81 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 3kiy n PRO 82 N 0.29 -0.29 -4.03 1.64 -0.02 -1.26 -4.83 135.00 126.49 3kiy n PRO 82 Ca 0.00 -0.07 -0.30 0.00 -2.02 0.00 0.00 63.50 61.11 3kiy n PRO 82 Cb 0.00 -1.34 -0.06 0.00 -0.02 0.00 0.00 33.50 32.08 3kiy n PRO 82 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 3kiy s THR 83 N -2.15 4.67 0.20 3.45 -1.32 -1.26 -4.53 115.64 114.71 3kiy s THR 83 Ca 0.46 -0.77 0.02 0.00 -1.21 0.00 0.00 61.69 60.20 3kiy s THR 83 Cb -0.13 -3.29 -0.05 0.00 -1.51 0.00 0.00 72.50 67.52 3kiy s THR 83 CO 0.73 0.08 0.03 -0.60 -2.21 0.00 0.00 174.62 172.65 3kiy s ARG 84 N -2.56 1.23 -0.04 7.08 3.52 -1.07 -5.04 118.95 122.07 3kiy s ARG 84 Ca 0.31 -1.62 0.07 0.00 -0.13 0.00 0.00 55.73 54.36 3kiy s ARG 84 Cb -0.12 -0.31 -0.02 0.00 -1.56 0.00 0.00 34.95 32.94 3kiy s ARG 84 CO 0.23 -0.17 -0.24 0.08 -0.81 0.00 0.00 175.30 174.39 3kiy s VAL 85 N -3.65 2.20 0.08 7.11 1.01 -1.26 -1.52 120.40 124.36 3kiy s VAL 85 Ca 0.28 -1.04 0.09 0.00 0.00 0.00 0.00 61.98 61.31 3kiy s VAL 85 Cb 0.06 -1.78 -0.03 0.00 0.00 0.00 0.00 36.38 34.63 3kiy s VAL 85 CO 0.07 0.58 -0.24 -0.60 0.00 0.00 0.00 175.10 174.91 3kiy s ARG 86 N -0.48 1.45 0.04 2.72 3.52 -0.55 -4.86 118.95 120.79 3kiy s ARG 86 Ca 0.06 -1.12 -0.22 0.00 -0.13 0.00 0.00 55.73 54.32 3kiy s ARG 86 Cb -0.11 -1.70 -0.12 0.00 -1.56 0.00 0.00 34.95 31.46 3kiy s ARG 86 CO 0.01 0.42 1.33 1.57 -0.81 0.00 0.00 175.30 177.82 3kiy h LYS 87 N 4.47 -0.75 0.00 5.12 2.10 -1.90 -2.82 116.57 122.79 3kiy h LYS 87 Ca -0.46 0.05 0.00 0.00 -2.00 0.00 0.00 60.65 58.24 3kiy h LYS 87 Cb 1.16 0.17 0.00 0.00 -0.90 0.00 0.00 32.23 32.66 3kiy h LYS 87 CO 0.42 -0.50 0.00 1.63 -2.00 0.00 0.00 179.45 179.00 3kiy n LYS 88 N -4.16 0.00 -1.39 0.07 4.01 -1.26 -3.29 118.16 112.14 3kiy n LYS 88 Ca -0.10 0.31 -0.14 0.00 -0.51 0.00 0.00 58.31 57.87 3kiy n LYS 88 Cb 0.31 -2.50 -0.06 0.00 -0.51 0.00 0.00 35.03 32.27 3kiy n LYS 88 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 3kiy n PHE 89 N -2.63 -0.26 0.00 2.13 7.35 -1.26 -3.99 117.46 118.80 3kiy n PHE 89 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 3kiy n PHE 89 Cb 0.00 -2.72 0.00 0.00 0.35 0.00 0.00 39.48 37.11 3kiy n PHE 89 CO 0.00 0.00 0.00 1.47 -0.76 0.00 0.00 176.76 177.47 3kiy n LEU 90 N -1.86 0.00 0.00 -2.13 -0.00 -1.26 -5.15 117.00 106.60 3kiy n LEU 90 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.87 3kiy n LEU 90 Cb 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.91 3kiy n LEU 90 CO 0.21 0.00 0.00 -0.62 -0.00 0.00 0.00 177.39 176.98 3kiy n GLU 91 N 0.00 2.10 -3.15 1.47 -0.58 -1.26 -5.09 120.64 114.14 3kiy n GLU 91 Ca 0.00 0.00 0.05 0.00 -0.42 0.00 0.00 57.16 56.79 3kiy n GLU 91 Cb 0.00 0.00 -0.00 0.00 -0.57 0.00 0.00 31.44 30.87 3kiy n GLU 91 CO 0.00 0.00 0.00 1.21 -0.48 0.00 0.00 177.13 177.86 3kiy s ASN 92 N -1.76 -0.67 0.53 1.62 2.47 -1.21 -4.68 114.94 111.24 3kiy s ASN 92 Ca 0.00 0.11 0.03 0.00 0.42 0.00 0.00 52.86 53.43 3kiy s ASN 92 Cb 0.00 1.44 0.01 0.00 -1.45 0.00 0.00 41.25 41.25 3kiy s ASN 92 CO 0.00 -0.12 0.21 -0.83 -3.72 0.00 0.00 177.10 172.64 3kiy s GLY 93 N 2.93 2.69 -0.17 1.21 0.00 -1.07 -4.99 107.32 107.92 3kiy s GLY 93 Ca 0.21 -0.83 -0.00 0.00 0.00 0.00 0.00 44.72 44.10 3kiy s GLY 93 CO -0.22 -2.07 -0.07 -1.59 0.00 0.00 0.00 173.10 169.15 3kiy s LYS 94 N -4.09 1.61 -0.14 2.90 -2.85 -1.26 -1.47 119.74 114.44 3kiy s LYS 94 Ca 0.20 -0.56 -0.12 0.00 -1.00 0.00 0.00 55.97 54.49 3kiy s LYS 94 Cb -0.00 -2.06 -0.05 0.00 -2.06 0.00 0.00 37.83 33.66 3kiy s LYS 94 CO 0.12 -0.41 0.25 0.15 0.10 0.00 0.00 175.35 175.56 3kiy s LYS 95 N 1.58 4.04 0.00 1.78 1.02 -0.58 -4.80 119.74 122.78 3kiy s LYS 95 Ca 0.01 0.03 0.00 0.00 0.02 0.00 0.00 55.97 56.03 3kiy s LYS 95 Cb -0.15 -3.35 0.00 0.00 -0.52 0.00 0.00 37.83 33.81 3kiy s LYS 95 CO -0.08 0.42 0.00 -0.89 -0.92 0.00 0.00 175.35 173.88 3kiy n ILE 96 N 3.02 0.00 0.00 2.17 5.41 -1.25 -2.59 119.36 126.11 3kiy n ILE 96 Ca -0.15 0.11 0.00 0.00 1.00 0.00 0.00 62.75 63.71 3kiy n ILE 96 Cb 0.53 -0.49 0.00 0.00 -0.71 0.00 0.00 39.64 38.97 3kiy n ILE 96 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 3kiy n ARG 97 N 0.00 0.00 -1.40 0.38 3.00 -1.26 -3.52 116.66 113.85 3kiy n ARG 97 Ca 0.00 0.00 -0.14 0.00 -0.00 0.00 0.00 57.85 57.71 3kiy n ARG 97 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.40 3kiy n ARG 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3kiy n VAL 98 N 0.00 0.00 0.00 5.15 0.31 -1.26 -4.45 118.33 118.08 3kiy n VAL 98 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3kiy n VAL 98 Cb 0.00 -1.62 0.00 0.00 -0.91 0.00 0.00 33.84 31.31 3kiy n VAL 98 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kiy n ALA 100 N -0.61 -3.04 -0.40 0.00 0.00 -1.26 -4.87 120.51 110.33 3kiy n ALA 100 Ca 0.00 0.27 0.00 0.00 0.00 0.00 0.00 53.44 53.71 3kiy n ALA 100 Cb 0.01 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.49 3kiy n ALA 100 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13