#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kjm s GLN 2 N 0.00 1.02 -0.23 0.38 -0.21 -1.26 -4.77 119.66 114.59 1kjm s GLN 2 Ca 0.00 -0.10 -0.10 0.00 0.02 0.00 0.00 55.36 55.18 1kjm s GLN 2 Cb 0.00 -1.12 -0.05 0.00 1.00 0.00 0.00 33.01 32.84 1kjm s GLN 2 CO 0.00 -0.19 0.14 0.15 -2.12 0.00 0.00 175.29 173.28 1kjm s LYS 3 N 1.42 4.04 0.21 2.91 1.02 -0.52 -4.96 119.74 123.86 1kjm s LYS 3 Ca -0.02 -0.29 -0.30 0.00 0.02 0.00 0.00 55.97 55.38 1kjm s LYS 3 Cb -0.13 -3.49 -0.08 0.00 -0.52 0.00 0.00 37.83 33.60 1kjm s LYS 3 CO -0.03 0.07 1.16 0.99 -0.92 0.00 0.00 175.35 176.62 1kjm s THR 4 N 1.00 3.57 0.76 2.17 2.01 -1.26 -1.83 115.64 122.06 1kjm s THR 4 Ca 0.07 1.40 -0.14 0.00 0.31 0.00 0.00 61.69 63.33 1kjm s THR 4 Cb -0.13 -3.89 0.06 0.00 0.01 0.00 0.00 72.50 68.54 1kjm s THR 4 CO 0.04 0.26 1.19 -2.16 -0.69 0.00 0.00 174.62 173.26 1kjm s PRO 5 N -0.65 1.97 -0.40 4.92 0.04 -1.26 -4.62 135.00 135.00 1kjm s PRO 5 Ca 0.50 1.71 -0.02 0.00 0.04 0.00 0.00 61.00 63.23 1kjm s PRO 5 Cb -0.32 -1.82 0.11 0.00 0.04 0.00 0.00 34.50 32.51 1kjm s PRO 5 CO 0.38 -1.95 0.18 -0.65 0.04 0.00 0.00 177.00 175.00 1kjm s GLN 6 N -4.06 1.92 0.27 4.56 -1.52 -0.35 -4.94 119.66 115.54 1kjm s GLN 6 Ca 0.73 -1.86 -0.28 0.00 -1.95 0.00 0.00 55.36 52.00 1kjm s GLN 6 Cb -0.28 -3.52 -0.09 0.00 -0.22 0.00 0.00 33.01 28.90 1kjm s GLN 6 CO 0.48 -1.05 0.92 0.42 -0.25 0.00 0.00 175.29 175.80 1kjm s ILE 7 N 1.05 4.18 -0.25 1.08 1.09 -1.26 -2.53 121.20 124.55 1kjm s ILE 7 Ca 0.09 1.91 -0.03 0.00 -1.10 0.00 0.00 60.65 61.53 1kjm s ILE 7 Cb -0.22 -4.17 0.11 0.00 -1.06 0.00 0.00 42.46 37.12 1kjm s ILE 7 CO -0.05 0.35 0.22 -1.10 -0.10 0.00 0.00 174.94 174.26 1kjm s GLN 8 N -1.56 0.23 -0.23 2.79 -0.21 -0.86 -4.97 119.66 114.86 1kjm s GLN 8 Ca 0.44 -0.11 -0.11 0.00 0.02 0.00 0.00 55.36 55.60 1kjm s GLN 8 Cb -0.22 -1.04 -0.05 0.00 1.00 0.00 0.00 33.01 32.70 1kjm s GLN 8 CO 0.28 -0.88 0.16 0.08 -2.12 0.00 0.00 175.29 172.81 1kjm s VAL 9 N 2.27 5.36 0.00 1.09 1.01 -1.26 0.13 120.40 129.01 1kjm s VAL 9 Ca 0.08 0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.26 1kjm s VAL 9 Cb -0.15 -3.50 0.00 0.00 0.00 0.00 0.00 36.38 32.72 1kjm s VAL 9 CO -0.25 0.35 0.00 0.00 0.00 0.00 0.00 175.10 175.20 1kjm n TYR 10 N 4.19 -0.21 -4.36 5.22 4.11 0.20 -4.53 117.16 121.78 1kjm n TYR 10 Ca -0.15 0.00 -0.19 0.00 -0.00 0.00 0.00 57.90 57.56 1kjm n TYR 10 Cb 0.52 0.00 -0.14 0.00 -0.00 0.00 0.00 39.34 39.72 1kjm n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1kjm s SER 11 N 0.82 1.28 0.06 9.48 1.04 -1.26 -0.47 113.70 124.65 1kjm s SER 11 Ca 0.00 -0.30 -0.28 0.00 0.48 0.00 0.00 55.95 55.85 1kjm s SER 11 Cb 0.00 -0.11 -0.14 0.00 0.10 0.00 0.00 66.02 65.87 1kjm s SER 11 CO 0.00 0.06 1.43 -0.09 0.98 0.00 0.00 173.24 175.63 1kjm h ARG 12 N 5.47 -0.84 -6.08 4.02 2.43 -1.82 -3.42 114.38 114.14 1kjm h ARG 12 Ca -0.34 0.06 -0.65 0.00 -0.81 0.00 0.00 59.98 58.24 1kjm h ARG 12 Cb 1.18 0.19 -0.10 0.00 -0.42 0.00 0.00 29.97 30.82 1kjm h ARG 12 CO 0.47 -0.56 -0.59 -1.01 -1.51 0.00 0.00 179.97 176.77 1kjm s HIS 13 N -5.23 3.23 0.33 2.20 3.76 -1.26 -5.04 115.29 113.29 1kjm s HIS 13 Ca -0.14 0.15 -0.24 0.00 -0.15 0.00 0.00 55.06 54.68 1kjm s HIS 13 Cb 0.03 -1.69 -0.16 0.00 1.11 0.00 0.00 32.58 31.87 1kjm s HIS 13 CO 0.46 0.53 0.35 -2.30 -0.85 0.00 0.00 174.74 172.93 1kjm n PRO 14 N 0.97 0.15 -1.68 8.40 -0.02 -1.26 -4.83 135.00 136.73 1kjm n PRO 14 Ca -0.12 0.05 -0.45 0.00 -2.02 0.00 0.00 63.50 60.96 1kjm n PRO 14 Cb 0.52 -1.12 -0.04 0.00 -0.02 0.00 0.00 33.50 32.84 1kjm n PRO 14 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1kjm n PRO 15 N 1.08 2.41 -3.12 0.52 -0.02 -1.26 -4.96 135.00 129.64 1kjm n PRO 15 Ca 0.13 0.88 0.03 0.00 -2.02 0.00 0.00 63.50 62.53 1kjm n PRO 15 Cb 0.34 -2.72 -0.00 0.00 -0.02 0.00 0.00 33.50 31.10 1kjm n PRO 15 CO 0.00 0.00 0.00 -1.83 1.98 0.00 0.00 175.50 175.65 1kjm s GLU 16 N 2.74 0.50 -0.71 -0.52 -1.05 -1.26 -5.10 118.70 113.30 1kjm s GLU 16 Ca 0.85 0.18 -0.14 0.00 -0.15 0.00 0.00 54.97 55.71 1kjm s GLU 16 Cb -0.61 0.15 -0.19 0.00 -0.44 0.00 0.00 34.13 33.04 1kjm s GLU 16 CO 0.42 -0.84 1.91 0.09 0.95 0.00 0.00 175.26 177.80 1kjm n ASN 17 N 4.88 -0.32 0.00 0.83 3.02 -1.26 -2.71 115.26 119.70 1kjm n ASN 17 Ca 0.08 -1.35 0.00 0.00 -0.03 0.00 0.00 54.58 53.27 1kjm n ASN 17 Cb 0.57 -1.04 0.00 0.00 -0.61 0.00 0.00 39.78 38.70 1kjm n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kjm n GLY 18 N 5.67 -1.35 3.10 7.41 0.00 -1.26 -4.93 105.19 113.84 1kjm n GLY 18 Ca 0.41 0.47 -0.20 0.00 0.00 0.00 0.00 46.02 46.69 1kjm n GLY 18 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1kjm n LYS 19 N 0.00 0.00 -1.76 1.61 4.81 -1.10 -4.74 118.16 116.99 1kjm n LYS 19 Ca 0.00 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 57.03 1kjm n LYS 19 Cb 0.00 -0.91 0.00 0.00 0.02 0.00 0.00 35.03 34.15 1kjm n LYS 19 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 1kjm n PRO 20 N 4.99 2.48 0.00 1.64 -0.02 -1.26 -4.79 135.00 138.04 1kjm n PRO 20 Ca 0.60 0.87 0.00 0.00 -2.02 0.00 0.00 63.50 62.95 1kjm n PRO 20 Cb 0.12 -2.59 0.00 0.00 -0.02 0.00 0.00 33.50 31.01 1kjm n PRO 20 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1kjm n ASN 21 N 0.38 0.90 -4.22 2.55 0.23 -0.85 -5.02 115.26 109.23 1kjm n ASN 21 Ca 0.03 0.00 -0.20 0.00 -0.53 0.00 0.00 54.58 53.87 1kjm n ASN 21 Cb 0.39 0.00 -0.12 0.00 -2.08 0.00 0.00 39.78 37.97 1kjm n ASN 21 CO 0.00 0.00 0.00 -0.36 -0.93 0.00 0.00 177.26 175.97 1kjm s PHE 22 N 1.32 1.44 -0.29 -2.53 0.40 -1.26 -2.25 117.98 114.81 1kjm s PHE 22 Ca 0.00 -0.45 -0.07 0.00 -0.60 0.00 0.00 56.93 55.81 1kjm s PHE 22 Cb 0.00 -0.80 0.00 0.00 0.51 0.00 0.00 43.02 42.74 1kjm s PHE 22 CO 0.00 0.12 0.08 -1.17 0.70 0.00 0.00 175.22 174.95 1kjm s LEU 23 N -1.87 3.81 -0.06 -0.37 2.96 -0.45 -2.16 118.68 120.53 1kjm s LEU 23 Ca 0.02 -0.64 0.02 0.00 -0.22 0.00 0.00 54.13 53.31 1kjm s LEU 23 Cb -0.10 -1.89 -0.03 0.00 0.50 0.00 0.00 46.19 44.68 1kjm s LEU 23 CO 0.03 -0.17 -0.10 0.20 -1.32 0.00 0.00 176.35 174.98 1kjm s ASN 24 N 1.52 4.34 -0.24 3.68 0.01 0.38 -2.54 114.94 122.09 1kjm s ASN 24 Ca 0.03 -0.11 -0.00 0.00 -0.71 0.00 0.00 52.86 52.07 1kjm s ASN 24 Cb -0.17 -1.04 0.07 0.00 0.41 0.00 0.00 41.25 40.52 1kjm s ASN 24 CO 0.03 0.35 0.00 0.00 -1.51 0.00 0.00 177.10 175.97 1kjm s TYR 26 N 1.53 3.29 -0.12 0.00 5.04 0.12 -1.06 117.35 126.15 1kjm s TYR 26 Ca -0.01 -1.28 -0.13 0.00 -2.44 0.00 0.00 57.07 53.22 1kjm s TYR 26 Cb -0.18 -3.25 -0.05 0.00 0.35 0.00 0.00 41.96 38.83 1kjm s TYR 26 CO -0.10 -0.87 0.28 0.08 -1.34 0.00 0.00 175.55 173.60 1kjm s VAL 27 N 1.54 5.29 0.31 3.14 1.01 -0.82 -2.02 120.40 128.84 1kjm s VAL 27 Ca 0.04 0.53 -0.04 0.00 0.00 0.00 0.00 61.98 62.51 1kjm s VAL 27 Cb -0.25 -3.60 -0.01 0.00 0.00 0.00 0.00 36.38 32.53 1kjm s VAL 27 CO 0.04 0.47 0.43 -0.94 0.00 0.00 0.00 175.10 175.10 1kjm s SER 28 N -0.14 0.67 -1.56 3.32 1.04 -1.05 -1.21 113.70 114.77 1kjm s SER 28 Ca 0.17 -1.38 0.00 0.00 0.48 0.00 0.00 55.95 55.22 1kjm s SER 28 Cb -0.13 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1kjm s SER 28 CO 0.06 -1.20 0.00 0.00 0.98 0.00 0.00 173.24 173.07 1kjm n GLN 29 N -0.50 -1.65 -3.02 4.02 6.02 -0.34 -1.21 117.38 120.70 1kjm n GLN 29 Ca 0.01 0.88 -0.18 0.00 -0.01 0.00 0.00 57.00 57.70 1kjm n GLN 29 Cb 0.62 -5.34 0.01 0.00 1.02 0.00 0.00 30.24 26.56 1kjm n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1kjm s PHE 30 N -2.58 2.86 -0.30 1.08 -0.71 -1.16 -4.50 117.98 112.68 1kjm s PHE 30 Ca 0.00 -0.31 -0.18 0.00 -1.04 0.00 0.00 56.93 55.39 1kjm s PHE 30 Cb 0.00 -2.38 0.20 0.00 -1.21 0.00 0.00 43.02 39.63 1kjm s PHE 30 CO 0.00 -0.43 1.30 -1.58 -1.34 0.00 0.00 175.22 173.17 1kjm s HIS 31 N -2.39 -0.09 1.20 3.49 2.46 -0.76 -1.67 115.29 117.54 1kjm s HIS 31 Ca 0.54 0.18 -0.16 0.00 0.47 0.00 0.00 55.06 56.08 1kjm s HIS 31 Cb -0.10 0.17 0.29 0.00 -0.13 0.00 0.00 32.58 32.80 1kjm s HIS 31 CO 0.34 -0.04 1.03 -2.14 -2.47 0.00 0.00 174.74 171.46 1kjm s PRO 32 N 0.78 -1.23 0.33 2.88 0.02 -1.26 -1.44 135.00 135.09 1kjm s PRO 32 Ca -0.04 0.40 0.07 0.00 0.02 0.00 0.00 61.00 61.45 1kjm s PRO 32 Cb -0.03 -1.55 0.60 0.00 0.02 0.00 0.00 34.50 33.53 1kjm s PRO 32 CO -0.11 -3.82 1.80 -1.35 -0.33 0.00 0.00 177.00 173.19 1kjm h PRO 33 N -2.67 0.27 -6.33 5.54 0.11 -1.98 -3.43 132.00 123.51 1kjm h PRO 33 Ca -0.53 -0.09 -0.54 0.00 0.11 0.00 0.00 66.00 64.95 1kjm h PRO 33 Cb 1.33 -0.02 0.01 0.00 0.11 0.00 0.00 31.00 32.43 1kjm h PRO 33 CO 0.44 0.52 1.14 1.14 -0.21 0.00 0.00 178.00 181.03 1kjm s GLN 34 N -4.46 4.17 -0.02 1.05 0.00 -1.26 -4.96 119.66 114.17 1kjm s GLN 34 Ca -0.05 2.39 -0.16 0.00 -0.00 0.00 0.00 55.36 57.54 1kjm s GLN 34 Cb 0.14 -4.00 0.03 0.00 0.00 0.00 0.00 33.01 29.18 1kjm s GLN 34 CO 0.76 -0.88 0.35 -1.50 0.00 0.00 0.00 175.29 174.02 1kjm s ILE 35 N 4.00 0.05 -0.11 3.63 2.07 -1.26 -4.46 121.20 125.12 1kjm s ILE 35 Ca 0.80 -0.41 0.01 0.00 -1.41 0.00 0.00 60.65 59.64 1kjm s ILE 35 Cb -0.38 -0.65 -0.01 0.00 0.13 0.00 0.00 42.46 41.54 1kjm s ILE 35 CO 0.35 -0.22 -0.15 -1.61 -1.91 0.00 0.00 174.94 171.40 1kjm s GLU 36 N -1.25 3.19 -0.07 3.50 2.02 0.12 -4.96 118.70 121.25 1kjm s GLU 36 Ca -0.13 -0.71 -0.01 0.00 0.02 0.00 0.00 54.97 54.13 1kjm s GLU 36 Cb -0.05 -2.54 0.03 0.00 0.10 0.00 0.00 34.13 31.67 1kjm s GLU 36 CO 0.05 0.28 0.01 0.42 0.02 0.00 0.00 175.26 176.03 1kjm s ILE 37 N 0.17 0.32 0.01 -1.63 1.01 -1.26 -0.12 121.20 119.70 1kjm s ILE 37 Ca -0.08 0.15 0.03 0.00 0.00 0.00 0.00 60.65 60.74 1kjm s ILE 37 Cb -0.15 -0.50 -0.01 0.00 0.01 0.00 0.00 42.46 41.81 1kjm s ILE 37 CO 0.05 0.25 -0.09 -1.83 0.00 0.00 0.00 174.94 173.32 1kjm s GLU 38 N 1.99 0.67 0.16 2.79 -1.05 -0.20 -5.00 118.70 118.07 1kjm s GLU 38 Ca 0.05 -0.44 -0.11 0.00 -0.15 0.00 0.00 54.97 54.33 1kjm s GLU 38 Cb -0.12 -0.62 -0.07 0.00 -0.44 0.00 0.00 34.13 32.88 1kjm s GLU 38 CO -0.05 0.16 0.50 -0.51 0.95 0.00 0.00 175.26 176.31 1kjm s LEU 39 N -0.57 4.27 -0.04 1.83 1.43 -1.26 0.29 118.68 124.64 1kjm s LEU 39 Ca 0.01 0.90 0.04 0.00 -1.03 0.00 0.00 54.13 54.05 1kjm s LEU 39 Cb -0.05 -3.35 -0.00 0.00 0.03 0.00 0.00 46.19 42.82 1kjm s LEU 39 CO 0.00 0.05 -0.16 -0.76 0.23 0.00 0.00 176.35 175.72 1kjm s LEU 40 N -2.32 1.88 -0.27 1.79 1.43 0.13 -1.04 118.68 120.28 1kjm s LEU 40 Ca 0.40 -0.32 -0.05 0.00 -1.03 0.00 0.00 54.13 53.13 1kjm s LEU 40 Cb -0.13 -0.89 0.00 0.00 0.03 0.00 0.00 46.19 45.20 1kjm s LEU 40 CO 0.20 0.13 0.03 -0.75 0.23 0.00 0.00 176.35 176.19 1kjm s LYS 41 N 0.09 3.17 -0.04 1.70 2.20 -0.78 -1.07 119.74 125.02 1kjm s LYS 41 Ca -0.04 -0.78 0.00 0.00 -0.36 0.00 0.00 55.97 54.79 1kjm s LYS 41 Cb -0.11 -3.22 0.00 0.00 -1.51 0.00 0.00 37.83 32.99 1kjm s LYS 41 CO 0.02 -0.35 0.00 0.09 -0.36 0.00 0.00 175.35 174.75 1kjm n ASN 42 N 4.82 -3.29 0.00 1.43 3.02 -0.84 -2.07 115.26 118.34 1kjm n ASN 42 Ca -0.16 0.01 0.00 0.00 -0.03 0.00 0.00 54.58 54.40 1kjm n ASN 42 Cb 0.49 -2.17 0.00 0.00 -0.61 0.00 0.00 39.78 37.49 1kjm n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kjm n GLY 43 N 0.53 1.42 3.42 7.41 0.00 -1.26 -5.07 105.19 111.64 1kjm n GLY 43 Ca -0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 1kjm n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kjm s LYS 44 N 0.00 2.96 0.77 1.61 1.02 -0.88 -5.05 119.74 120.17 1kjm s LYS 44 Ca 0.00 -0.69 -0.16 0.00 0.02 0.00 0.00 55.97 55.14 1kjm s LYS 44 Cb 0.00 -2.50 -0.03 0.00 -0.52 0.00 0.00 37.83 34.78 1kjm s LYS 44 CO 0.00 0.41 0.48 0.36 -0.92 0.00 0.00 175.35 175.68 1kjm n LYS 45 N 2.94 0.19 -3.18 1.68 2.85 -1.26 -1.86 118.16 119.52 1kjm n LYS 45 Ca -0.18 0.11 -0.39 0.00 -1.05 0.00 0.00 58.31 56.80 1kjm n LYS 45 Cb 0.52 -1.82 -0.06 0.00 -0.65 0.00 0.00 35.03 33.03 1kjm n LYS 45 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 1kjm s ILE 46 N -2.00 5.09 0.02 0.58 1.01 -0.21 -4.74 121.20 120.96 1kjm s ILE 46 Ca 0.63 1.14 -0.06 0.00 0.00 0.00 0.00 60.65 62.37 1kjm s ILE 46 Cb -0.32 -3.91 -0.02 0.00 0.01 0.00 0.00 42.46 38.22 1kjm s ILE 46 CO 0.60 0.23 1.09 -0.65 0.00 0.00 0.00 174.94 176.21 1kjm h PRO 47 N 7.05 -0.08 -3.68 2.79 0.11 -1.92 -3.37 132.00 132.90 1kjm h PRO 47 Ca -0.37 0.01 -0.68 0.00 0.11 0.00 0.00 66.00 65.06 1kjm h PRO 47 Cb 1.17 0.02 -0.37 0.00 0.11 0.00 0.00 31.00 31.93 1kjm h PRO 47 CO 0.76 -0.05 -0.46 -0.80 -0.21 0.00 0.00 178.00 177.23 1kjm s ASN 48 N -3.05 4.99 0.35 -2.05 0.01 -1.26 -5.07 114.94 108.86 1kjm s ASN 48 Ca -0.02 -2.78 -0.16 0.00 -0.71 0.00 0.00 52.86 49.19 1kjm s ASN 48 Cb 0.01 -1.79 -0.09 0.00 0.41 0.00 0.00 41.25 39.79 1kjm s ASN 48 CO 0.10 -0.35 0.78 0.27 -1.51 0.00 0.00 177.10 176.39 1kjm s ILE 49 N 0.05 4.63 -0.10 0.60 -0.00 -1.26 -4.99 121.20 120.13 1kjm s ILE 49 Ca 0.16 1.02 -0.02 0.00 -0.00 0.00 0.00 60.65 61.81 1kjm s ILE 49 Cb -0.22 -3.62 -0.03 0.00 -0.00 0.00 0.00 42.46 38.59 1kjm s ILE 49 CO -0.03 -0.24 -0.02 -1.61 -0.00 0.00 0.00 174.94 173.04 1kjm s GLU 50 N -3.09 3.13 0.01 0.37 2.02 -0.73 -5.01 118.70 115.39 1kjm s GLU 50 Ca 0.55 -0.47 0.03 0.00 0.02 0.00 0.00 54.97 55.11 1kjm s GLU 50 Cb -0.10 -2.78 -0.01 0.00 0.10 0.00 0.00 34.13 31.34 1kjm s GLU 50 CO 0.18 0.56 -0.10 -1.64 0.02 0.00 0.00 175.26 174.28 1kjm s MET 51 N -0.51 0.78 0.73 1.61 -1.94 -1.26 -1.43 119.30 117.27 1kjm s MET 51 Ca 0.08 -0.45 -0.12 0.00 -1.71 0.00 0.00 55.69 53.49 1kjm s MET 51 Cb -0.12 -0.74 0.19 0.00 2.01 0.00 0.00 34.83 36.16 1kjm s MET 51 CO 0.02 0.20 0.50 -1.13 -0.01 0.00 0.00 175.02 174.59 1kjm n SER 52 N 2.56 -2.62 -4.80 3.03 3.41 -1.16 -5.00 113.62 109.04 1kjm n SER 52 Ca -0.15 -0.59 -0.32 0.00 -0.26 0.00 0.00 58.87 57.54 1kjm n SER 52 Cb 0.56 -0.52 -0.07 0.00 -0.26 0.00 0.00 64.21 63.92 1kjm n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1kjm s ASP 53 N -2.74 5.75 0.82 4.04 1.01 -1.26 -4.83 116.67 119.46 1kjm s ASP 53 Ca 0.36 0.14 -0.17 0.00 0.71 0.00 0.00 52.55 53.59 1kjm s ASP 53 Cb -0.05 -1.65 -0.15 0.00 1.01 0.00 0.00 42.92 42.08 1kjm s ASP 53 CO 0.29 0.25 -0.58 -0.11 0.21 0.00 0.00 175.17 175.23 1kjm n LEU 54 N 0.97 -5.16 -3.86 1.23 7.94 -1.26 -4.90 117.00 111.97 1kjm n LEU 54 Ca -0.11 0.32 -0.05 0.00 -1.11 0.00 0.00 56.01 55.06 1kjm n LEU 54 Cb 0.52 -0.77 0.02 0.00 0.53 0.00 0.00 43.42 43.73 1kjm n LEU 54 CO 0.41 -5.51 0.73 -0.44 -1.11 0.00 0.00 177.39 171.47 1kjm s SER 55 N -0.97 0.00 -0.04 1.96 0.01 -1.17 -5.02 113.70 108.47 1kjm s SER 55 Ca 0.44 -0.82 -0.30 0.00 1.31 0.00 0.00 55.95 56.58 1kjm s SER 55 Cb -0.27 0.61 0.07 0.00 0.21 0.00 0.00 66.02 66.63 1kjm s SER 55 CO 0.76 -1.21 0.67 0.72 0.41 0.00 0.00 173.24 174.58 1kjm s PHE 56 N -2.22 -0.64 0.65 2.43 -0.12 -1.26 -2.45 117.98 114.37 1kjm s PHE 56 Ca 0.20 1.06 -0.08 0.00 -0.05 0.00 0.00 56.93 58.06 1kjm s PHE 56 Cb -0.03 0.41 0.02 0.00 -0.63 0.00 0.00 43.02 42.79 1kjm s PHE 56 CO 0.07 -0.62 0.99 -1.12 -0.05 0.00 0.00 175.22 174.49 1kjm s SER 57 N -1.30 5.35 0.57 1.98 0.01 0.29 -4.89 113.70 115.71 1kjm s SER 57 Ca -0.10 0.78 0.28 0.00 1.31 0.00 0.00 55.95 58.21 1kjm s SER 57 Cb -0.00 -1.63 1.51 0.00 0.21 0.00 0.00 66.02 66.11 1kjm s SER 57 CO 0.08 -1.28 1.99 0.11 0.41 0.00 0.00 173.24 174.55 1kjm h LYS 58 N -0.42 0.00 -0.62 12.44 1.57 -2.03 0.50 116.57 128.00 1kjm h LYS 58 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 1kjm h LYS 58 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 1kjm h LYS 58 CO 0.62 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.10 1kjm n ASP 59 N -3.92 1.75 -0.25 0.86 5.68 -1.26 -4.84 116.55 114.56 1kjm n ASP 59 Ca 0.07 -2.15 -0.03 0.00 -0.50 0.00 0.00 54.79 52.18 1kjm n ASP 59 Cb 0.55 -0.39 -0.01 0.00 -1.14 0.00 0.00 41.12 40.13 1kjm n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1kjm n TRP 60 N 0.12 0.00 -3.64 2.11 5.03 0.16 -5.02 117.44 116.20 1kjm n TRP 60 Ca 0.07 0.00 -0.35 0.00 3.03 0.00 0.00 57.50 60.25 1kjm n TRP 60 Cb 0.36 -1.02 -0.05 0.00 -1.03 0.00 0.00 31.31 29.57 1kjm n TRP 60 CO 0.00 0.00 0.00 -1.12 -0.03 0.00 0.00 177.69 176.54 1kjm s SER 61 N -2.50 6.60 0.35 -0.99 0.01 -1.22 -4.84 113.70 111.11 1kjm s SER 61 Ca 0.00 0.71 -0.03 0.00 1.31 0.00 0.00 55.95 57.94 1kjm s SER 61 Cb 0.00 -2.15 -0.04 0.00 0.21 0.00 0.00 66.02 64.04 1kjm s SER 61 CO 0.00 0.22 0.61 -0.36 0.41 0.00 0.00 173.24 174.12 1kjm s PHE 62 N -1.33 3.50 0.08 2.43 0.08 -0.67 0.10 117.98 122.18 1kjm s PHE 62 Ca 0.30 0.59 -0.16 0.00 0.12 0.00 0.00 56.93 57.78 1kjm s PHE 62 Cb -0.14 -2.09 0.03 0.00 -0.57 0.00 0.00 43.02 40.26 1kjm s PHE 62 CO 0.17 0.06 0.38 1.52 -0.10 0.00 0.00 175.22 177.24 1kjm s TYR 63 N -2.30 -0.20 -0.19 0.36 -0.85 -1.03 -1.20 117.35 111.94 1kjm s TYR 63 Ca 0.44 0.01 -0.29 0.00 -0.52 0.00 0.00 57.07 56.71 1kjm s TYR 63 Cb -0.10 0.20 0.13 0.00 0.38 0.00 0.00 41.96 42.57 1kjm s TYR 63 CO 0.35 -0.62 1.01 -1.50 -1.52 0.00 0.00 175.55 173.27 1kjm s ILE 64 N -3.12 0.00 -0.36 -3.49 2.07 -0.35 -3.06 121.20 112.89 1kjm s ILE 64 Ca -0.01 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.25 1kjm s ILE 64 Cb 0.01 -1.00 0.10 0.00 0.13 0.00 0.00 42.46 41.70 1kjm s ILE 64 CO -0.07 0.00 0.09 -0.22 -1.91 0.00 0.00 174.94 172.83 1kjm s LEU 65 N -0.76 4.87 0.43 8.50 2.96 -1.26 -1.94 118.68 131.48 1kjm s LEU 65 Ca -0.00 -2.09 -0.23 0.00 -0.22 0.00 0.00 54.13 51.59 1kjm s LEU 65 Cb -0.02 -1.69 -0.09 0.00 0.50 0.00 0.00 46.19 44.89 1kjm s LEU 65 CO -0.00 -0.42 1.03 0.00 -1.32 0.00 0.00 176.35 175.63 1kjm s ALA 66 N 0.98 3.02 0.08 5.97 0.00 -0.22 -2.98 121.76 128.61 1kjm s ALA 66 Ca 0.09 0.64 -0.27 0.00 0.00 0.00 0.00 51.96 52.42 1kjm s ALA 66 Cb -0.20 -3.25 0.09 0.00 0.00 0.00 0.00 23.12 19.75 1kjm s ALA 66 CO -0.07 -0.20 1.06 -3.38 0.00 0.00 0.00 175.76 173.18 1kjm s HIS 67 N -1.80 -0.12 -0.25 0.00 -3.43 -0.52 -1.14 115.29 108.04 1kjm s HIS 67 Ca 0.61 -0.11 -0.34 0.00 -0.80 0.00 0.00 55.06 54.42 1kjm s HIS 67 Cb -0.19 0.60 0.16 0.00 -1.43 0.00 0.00 32.58 31.72 1kjm s HIS 67 CO 0.24 -0.62 1.30 -0.08 -2.00 0.00 0.00 174.74 173.57 1kjm s THR 68 N -2.99 0.00 0.70 -5.38 -1.32 -1.05 -1.77 115.64 103.83 1kjm s THR 68 Ca 0.12 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.49 1kjm s THR 68 Cb 0.01 -1.00 0.02 0.00 -1.51 0.00 0.00 72.50 70.01 1kjm s THR 68 CO -0.00 0.00 1.07 -0.70 -2.21 0.00 0.00 174.62 172.78 1kjm s GLU 69 N -1.74 2.78 -0.08 7.08 2.12 -1.26 -1.35 118.70 126.25 1kjm s GLU 69 Ca 0.09 1.06 -0.32 0.00 0.36 0.00 0.00 54.97 56.16 1kjm s GLU 69 Cb -0.01 -1.97 0.14 0.00 0.26 0.00 0.00 34.13 32.55 1kjm s GLU 69 CO -0.05 -1.23 1.35 -0.59 -0.54 0.00 0.00 175.26 174.21 1kjm s PHE 70 N -2.91 -0.03 -0.28 5.30 -0.71 -0.95 -4.80 117.98 113.60 1kjm s PHE 70 Ca 0.60 -0.02 -0.01 0.00 -1.04 0.00 0.00 56.93 56.46 1kjm s PHE 70 Cb -0.15 0.52 0.09 0.00 -1.21 0.00 0.00 43.02 42.27 1kjm s PHE 70 CO 0.53 -0.15 0.07 0.99 -1.34 0.00 0.00 175.22 175.32 1kjm s THR 71 N -2.24 0.91 0.51 -4.49 2.01 -1.26 -2.01 115.64 109.08 1kjm s THR 71 Ca 0.14 -1.25 -0.19 0.00 0.31 0.00 0.00 61.69 60.70 1kjm s THR 71 Cb 0.05 -1.59 -0.12 0.00 0.01 0.00 0.00 72.50 70.85 1kjm s THR 71 CO -0.05 -0.53 0.21 -2.65 -0.69 0.00 0.00 174.62 170.91 1kjm n PRO 72 N 4.85 0.26 -2.62 4.92 -0.02 -1.26 -4.91 135.00 136.22 1kjm n PRO 72 Ca -0.04 0.10 -0.06 0.00 -2.02 0.00 0.00 63.50 61.48 1kjm n PRO 72 Cb 0.43 -1.33 -0.02 0.00 -0.02 0.00 0.00 33.50 32.56 1kjm n PRO 72 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1kjm n THR 73 N -1.48 0.00 0.02 3.45 -2.24 -1.26 -4.00 114.28 108.77 1kjm n THR 73 Ca 0.10 -0.67 -0.21 0.00 -2.27 0.00 0.00 64.05 61.00 1kjm n THR 73 Cb 0.46 0.32 -0.14 0.00 -2.10 0.00 0.00 70.33 68.87 1kjm n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1kjm h GLU 74 N 0.00 0.29 -0.15 -0.78 5.08 -1.96 -3.40 114.58 113.66 1kjm h GLU 74 Ca -0.07 -0.50 0.00 0.00 -1.00 0.00 0.00 59.36 57.79 1kjm h GLU 74 Cb 0.33 0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1kjm h GLU 74 CO 0.10 1.23 0.00 0.25 -1.00 0.00 0.00 179.01 179.59 1kjm n THR 75 N -3.50 0.17 -4.55 1.13 -2.24 -1.26 -4.91 114.28 99.12 1kjm n THR 75 Ca -0.29 -0.56 -0.34 0.00 -2.27 0.00 0.00 64.05 60.59 1kjm n THR 75 Cb 1.06 1.24 -0.12 0.00 -2.10 0.00 0.00 70.33 70.41 1kjm n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1kjm s ASP 76 N -1.82 4.64 -0.04 3.42 1.01 -1.26 -5.06 116.67 117.55 1kjm s ASP 76 Ca 0.32 -0.10 0.04 0.00 0.71 0.00 0.00 52.55 53.53 1kjm s ASP 76 Cb 0.21 -1.49 -0.00 0.00 1.01 0.00 0.00 42.92 42.64 1kjm s ASP 76 CO 0.31 0.26 -0.18 -0.69 0.21 0.00 0.00 175.17 175.08 1kjm s VAL 77 N -0.17 1.47 0.05 -1.27 1.01 -1.26 -4.52 120.40 115.70 1kjm s VAL 77 Ca 0.02 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.28 1kjm s VAL 77 Cb -0.13 -1.26 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 1kjm s VAL 77 CO 0.03 0.42 0.08 -0.31 0.00 0.00 0.00 175.10 175.32 1kjm s TYR 78 N 0.01 3.22 0.21 5.22 2.02 -1.26 -1.98 117.35 124.79 1kjm s TYR 78 Ca -0.03 0.13 0.01 0.00 -0.37 0.00 0.00 57.07 56.80 1kjm s TYR 78 Cb -0.11 -1.67 -0.05 0.00 -0.40 0.00 0.00 41.96 39.73 1kjm s TYR 78 CO 0.02 0.53 0.08 0.00 -1.57 0.00 0.00 175.55 174.61 1kjm s ALA 79 N -1.31 1.39 -0.21 3.71 0.00 -0.23 -0.86 121.76 124.25 1kjm s ALA 79 Ca 0.27 -1.71 0.02 0.00 0.00 0.00 0.00 51.96 50.53 1kjm s ALA 79 Cb -0.12 0.99 0.04 0.00 0.00 0.00 0.00 23.12 24.02 1kjm s ALA 79 CO 0.19 -0.46 -0.16 0.00 0.00 0.00 0.00 175.76 175.33 1kjm s ARG 81 N 1.25 4.00 -0.14 0.00 3.52 0.15 -0.28 118.95 127.44 1kjm s ARG 81 Ca -0.00 0.50 -0.11 0.00 -0.13 0.00 0.00 55.73 55.98 1kjm s ARG 81 Cb -0.16 -3.13 0.04 0.00 -1.56 0.00 0.00 34.95 30.14 1kjm s ARG 81 CO -0.10 0.61 0.36 0.54 -0.81 0.00 0.00 175.30 175.91 1kjm s VAL 82 N -1.22 -0.01 0.05 7.11 0.11 -0.88 -1.03 120.40 124.53 1kjm s VAL 82 Ca 0.30 0.03 0.08 0.00 -2.93 0.00 0.00 61.98 59.46 1kjm s VAL 82 Cb -0.17 -0.52 -0.03 0.00 -1.53 0.00 0.00 36.38 34.14 1kjm s VAL 82 CO 0.17 0.01 -0.23 -0.54 -3.33 0.00 0.00 175.10 171.18 1kjm s LYS 83 N 0.51 1.54 0.17 1.54 1.02 0.83 -3.41 119.74 121.93 1kjm s LYS 83 Ca -0.03 -1.02 -0.18 0.00 0.02 0.00 0.00 55.97 54.76 1kjm s LYS 83 Cb -0.04 -1.69 0.04 0.00 -0.52 0.00 0.00 37.83 35.61 1kjm s LYS 83 CO -0.03 0.43 0.50 -1.58 -0.92 0.00 0.00 175.35 173.75 1kjm s HIS 84 N -0.82 -0.21 -0.08 3.18 2.46 -1.26 0.15 115.29 118.70 1kjm s HIS 84 Ca 0.09 -0.10 0.31 0.00 0.47 0.00 0.00 55.06 55.83 1kjm s HIS 84 Cb -0.09 0.38 1.24 0.00 -0.13 0.00 0.00 32.58 33.98 1kjm s HIS 84 CO 0.02 -0.84 1.90 -0.24 -2.47 0.00 0.00 174.74 173.11 1kjm h VAL 85 N 2.22 0.00 0.00 0.89 3.04 -1.93 -2.69 116.25 117.77 1kjm h VAL 85 Ca -0.31 -0.43 0.00 0.00 -1.01 0.00 0.00 66.70 64.94 1kjm h VAL 85 Cb 1.27 1.36 0.00 0.00 -2.01 0.00 0.00 31.29 31.90 1kjm h VAL 85 CO 0.40 0.00 -1.17 0.35 -1.01 0.00 0.00 177.57 176.14 1kjm n THR 86 N -2.83 0.43 -2.21 3.17 -2.24 -1.26 -4.83 114.28 104.51 1kjm n THR 86 Ca 0.01 -0.49 -0.41 0.00 -2.27 0.00 0.00 64.05 60.90 1kjm n THR 86 Cb 0.29 -0.19 -0.03 0.00 -2.10 0.00 0.00 70.33 68.30 1kjm n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1kjm s LEU 87 N -4.95 3.37 0.15 3.22 1.43 -1.02 -4.75 118.68 116.13 1kjm s LEU 87 Ca -0.01 0.43 -0.16 0.00 -1.03 0.00 0.00 54.13 53.36 1kjm s LEU 87 Cb 0.11 -2.92 0.01 0.00 0.03 0.00 0.00 46.19 43.43 1kjm s LEU 87 CO 0.81 -1.95 1.80 0.11 0.23 0.00 0.00 176.35 177.35 1kjm h LYS 88 N 12.68 0.55 -4.52 1.70 1.57 -1.87 -3.38 116.57 123.30 1kjm h LYS 88 Ca -0.28 -0.04 -0.70 0.00 -1.87 0.00 0.00 60.65 57.76 1kjm h LYS 88 Cb 1.13 -0.12 -0.31 0.00 0.08 0.00 0.00 32.23 33.01 1kjm h LYS 88 CO 1.17 0.39 -0.53 -1.21 -0.57 0.00 0.00 179.45 178.69 1kjm s GLU 89 N -6.08 2.40 0.00 3.15 2.02 -1.26 -4.96 118.70 113.97 1kjm s GLU 89 Ca -0.13 -1.53 0.00 0.00 0.02 0.00 0.00 54.97 53.33 1kjm s GLU 89 Cb 0.11 -3.61 0.00 0.00 0.10 0.00 0.00 34.13 30.72 1kjm s GLU 89 CO 0.73 -0.93 0.00 -2.30 0.02 0.00 0.00 175.26 172.78 1kjm n PRO 90 N 4.77 0.00 -0.09 0.39 -0.02 -1.26 -4.73 135.00 134.06 1kjm n PRO 90 Ca -0.08 0.00 -0.03 0.00 -2.02 0.00 0.00 63.50 61.37 1kjm n PRO 90 Cb 0.43 -0.46 -0.01 0.00 -0.02 0.00 0.00 33.50 33.44 1kjm n PRO 90 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1kjm n LYS 91 N 0.73 0.00 -3.60 -0.52 4.81 -1.22 -4.20 118.16 114.16 1kjm n LYS 91 Ca 0.00 0.00 -0.37 0.00 -0.87 0.00 0.00 58.31 57.07 1kjm n LYS 91 Cb 0.00 -0.10 -0.06 0.00 0.02 0.00 0.00 35.03 34.90 1kjm n LYS 91 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1kjm s THR 92 N 0.49 5.15 0.00 3.15 2.01 -1.26 -2.07 115.64 123.11 1kjm s THR 92 Ca 0.08 0.61 0.04 0.00 0.31 0.00 0.00 61.69 62.73 1kjm s THR 92 Cb -0.09 -3.63 -0.01 0.00 0.01 0.00 0.00 72.50 68.78 1kjm s THR 92 CO 0.04 0.52 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.69 1kjm s VAL 93 N -1.14 0.87 -0.07 3.82 1.01 0.61 -4.93 120.40 120.59 1kjm s VAL 93 Ca 0.24 -0.59 -0.05 0.00 0.00 0.00 0.00 61.98 61.58 1kjm s VAL 93 Cb -0.15 -0.75 -0.04 0.00 0.00 0.00 0.00 36.38 35.43 1kjm s VAL 93 CO 0.13 0.16 0.17 -0.89 0.00 0.00 0.00 175.10 174.66 1kjm s THR 94 N -0.42 5.47 -0.57 3.92 2.01 -1.26 0.17 115.64 124.96 1kjm s THR 94 Ca 0.03 0.05 -0.28 0.00 0.31 0.00 0.00 61.69 61.80 1kjm s THR 94 Cb -0.05 -3.47 0.01 0.00 0.01 0.00 0.00 72.50 69.00 1kjm s THR 94 CO -0.00 0.48 1.41 0.86 -0.69 0.00 0.00 174.62 176.68 1kjm s TRP 95 N -1.17 2.28 -0.36 4.92 -0.00 -0.04 -4.90 118.94 119.67 1kjm s TRP 95 Ca 0.21 0.46 -0.19 0.00 -0.00 0.00 0.00 56.10 56.58 1kjm s TRP 95 Cb -0.12 -4.40 0.00 0.00 -0.00 0.00 0.00 33.47 28.95 1kjm s TRP 95 CO 0.11 -1.97 0.56 0.34 -0.00 0.00 0.00 176.95 175.99 1kjm s ASP 96 N 4.41 6.35 -0.12 5.86 3.68 -1.26 -4.77 116.67 130.81 1kjm s ASP 96 Ca 0.52 -0.01 -0.05 0.00 2.13 0.00 0.00 52.55 55.14 1kjm s ASP 96 Cb -0.11 -2.29 -0.19 0.00 -1.45 0.00 0.00 42.92 38.89 1kjm s ASP 96 CO 0.25 -0.54 2.81 -2.11 0.13 0.00 0.00 175.17 175.71 1kjm n ARG 97 N 5.87 1.63 0.00 4.34 1.85 -1.26 -2.25 116.66 126.84 1kjm n ARG 97 Ca -0.03 -0.85 0.00 0.00 -1.00 0.00 0.00 57.85 55.96 1kjm n ARG 97 Cb 0.49 -1.95 0.00 0.00 -1.05 0.00 0.00 32.46 29.95 1kjm n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1kjm n ASP 98 N 2.76 0.00 0.00 2.89 8.00 -1.26 -4.98 116.55 123.95 1kjm n ASP 98 Ca 0.35 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.85 1kjm n ASP 98 Cb 0.64 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.74 1kjm n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04