#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kpu s GLN 2 N 0.00 3.51 -0.05 0.38 0.74 -1.26 -3.95 119.66 119.03 1kpu s GLN 2 Ca 0.00 -0.59 0.01 0.00 0.05 0.00 0.00 55.36 54.84 1kpu s GLN 2 Cb 0.00 -2.92 0.02 0.00 1.10 0.00 0.00 33.01 31.21 1kpu s GLN 2 CO 0.00 0.06 -0.07 0.15 -0.55 0.00 0.00 175.29 174.88 1kpu s LYS 3 N 0.83 1.10 0.17 1.67 1.02 0.63 -4.93 119.74 120.23 1kpu s LYS 3 Ca -0.01 -0.20 -0.30 0.00 0.02 0.00 0.00 55.97 55.48 1kpu s LYS 3 Cb -0.15 -1.03 -0.07 0.00 -0.52 0.00 0.00 37.83 36.06 1kpu s LYS 3 CO 0.01 -0.06 1.00 0.99 -0.92 0.00 0.00 175.35 176.37 1kpu s THR 4 N 0.89 4.16 0.36 2.17 2.01 -1.26 -2.18 115.64 121.79 1kpu s THR 4 Ca -0.11 1.93 -0.27 0.00 0.31 0.00 0.00 61.69 63.55 1kpu s THR 4 Cb -0.15 -4.23 -0.10 0.00 0.01 0.00 0.00 72.50 68.03 1kpu s THR 4 CO 0.01 0.36 1.28 -2.16 -0.69 0.00 0.00 174.62 173.42 1kpu s PRO 5 N -0.52 4.20 -0.04 4.92 0.04 -1.26 -4.52 135.00 137.81 1kpu s PRO 5 Ca 0.46 2.14 -0.19 0.00 0.04 0.00 0.00 61.00 63.44 1kpu s PRO 5 Cb -0.26 -2.92 -0.05 0.00 0.04 0.00 0.00 34.50 31.31 1kpu s PRO 5 CO 0.32 -0.29 0.55 -0.65 0.04 0.00 0.00 177.00 176.97 1kpu s GLN 6 N -1.99 4.30 -0.18 4.56 -1.52 0.25 -4.91 119.66 120.18 1kpu s GLN 6 Ca 0.52 0.63 0.01 0.00 -1.95 0.00 0.00 55.36 54.57 1kpu s GLN 6 Cb -0.38 -3.37 0.03 0.00 -0.22 0.00 0.00 33.01 29.07 1kpu s GLN 6 CO 0.49 0.31 -0.14 0.42 -0.25 0.00 0.00 175.29 176.12 1kpu s ILE 7 N 0.06 1.70 -0.09 1.08 1.01 -1.26 -0.92 121.20 122.78 1kpu s ILE 7 Ca 0.29 -0.85 0.03 0.00 0.00 0.00 0.00 60.65 60.13 1kpu s ILE 7 Cb -0.17 -1.65 0.00 0.00 0.01 0.00 0.00 42.46 40.65 1kpu s ILE 7 CO 0.15 0.35 -0.21 -1.10 0.00 0.00 0.00 174.94 174.14 1kpu s GLN 8 N 1.41 2.65 -0.11 2.79 -0.21 -0.48 -4.98 119.66 120.74 1kpu s GLN 8 Ca 0.02 -0.74 0.03 0.00 0.02 0.00 0.00 55.36 54.69 1kpu s GLN 8 Cb -0.14 -2.04 0.01 0.00 1.00 0.00 0.00 33.01 31.84 1kpu s GLN 8 CO -0.10 0.13 -0.19 0.08 -2.12 0.00 0.00 175.29 173.09 1kpu s VAL 9 N 0.44 1.78 -0.06 1.09 1.01 -1.26 -0.51 120.40 122.89 1kpu s VAL 9 Ca -0.18 -0.83 -0.30 0.00 0.00 0.00 0.00 61.98 60.68 1kpu s VAL 9 Cb -0.17 -1.58 0.09 0.00 0.00 0.00 0.00 36.38 34.72 1kpu s VAL 9 CO 0.07 0.50 0.79 -0.72 0.00 0.00 0.00 175.10 175.74 1kpu s TYR 10 N 0.73 -0.52 0.26 5.22 1.13 -0.59 -4.69 117.35 118.90 1kpu s TYR 10 Ca -0.11 0.78 -0.01 0.00 -1.41 0.00 0.00 57.07 56.32 1kpu s TYR 10 Cb -0.16 0.45 -0.04 0.00 -1.10 0.00 0.00 41.96 41.11 1kpu s TYR 10 CO 0.02 -0.55 0.47 -1.54 -2.51 0.00 0.00 175.55 171.44 1kpu s SER 11 N -1.49 6.38 0.13 -0.18 1.04 -1.26 -0.67 113.70 117.64 1kpu s SER 11 Ca -0.05 0.48 -0.14 0.00 0.48 0.00 0.00 55.95 56.72 1kpu s SER 11 Cb -0.00 -2.04 -0.01 0.00 0.10 0.00 0.00 66.02 64.06 1kpu s SER 11 CO 0.03 -0.15 1.58 -0.09 0.98 0.00 0.00 173.24 175.59 1kpu h ARG 12 N 1.56 0.73 -6.58 4.02 9.65 -1.48 -3.45 114.38 118.83 1kpu h ARG 12 Ca -0.48 -0.23 -0.65 0.00 -1.10 0.00 0.00 59.98 57.52 1kpu h ARG 12 Cb 1.20 -0.07 -0.17 0.00 -1.39 0.00 0.00 29.97 29.54 1kpu h ARG 12 CO 0.65 0.80 -0.77 -1.01 2.80 0.00 0.00 179.97 182.44 1kpu s HIS 13 N -5.03 2.54 0.17 2.20 3.76 -1.26 -5.04 115.29 112.63 1kpu s HIS 13 Ca -0.13 -0.26 -0.33 0.00 -0.15 0.00 0.00 55.06 54.19 1kpu s HIS 13 Cb 0.10 -1.29 -0.14 0.00 1.11 0.00 0.00 32.58 32.36 1kpu s HIS 13 CO 0.80 0.46 1.47 -2.30 -0.85 0.00 0.00 174.74 174.32 1kpu n PRO 14 N 0.39 1.92 -2.10 8.40 -0.02 -1.26 -4.84 135.00 137.50 1kpu n PRO 14 Ca -0.13 0.69 -0.41 0.00 -2.02 0.00 0.00 63.50 61.63 1kpu n PRO 14 Cb 0.54 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.60 1kpu n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1kpu s PRO 15 N 0.41 4.32 -0.08 0.52 0.04 -1.26 -5.01 135.00 133.93 1kpu s PRO 15 Ca 0.76 2.20 -0.01 0.00 0.04 0.00 0.00 61.00 63.99 1kpu s PRO 15 Cb -0.72 -3.15 0.03 0.00 0.04 0.00 0.00 34.50 30.70 1kpu s PRO 15 CO 0.43 -0.35 0.00 -1.21 0.04 0.00 0.00 177.00 175.91 1kpu s GLU 16 N -0.21 0.63 0.20 4.56 2.02 -1.26 -5.11 118.70 119.51 1kpu s GLU 16 Ca 0.58 0.07 -0.33 0.00 0.02 0.00 0.00 54.97 55.32 1kpu s GLU 16 Cb -0.40 -1.06 -0.14 0.00 0.10 0.00 0.00 34.13 32.64 1kpu s GLU 16 CO 0.41 -0.32 1.50 0.09 0.02 0.00 0.00 175.26 176.96 1kpu n ASN 17 N 5.14 2.96 0.00 -0.19 3.02 -1.26 -1.61 115.26 123.31 1kpu n ASN 17 Ca -0.07 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.59 1kpu n ASN 17 Cb 0.50 -1.43 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 1kpu n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kpu n GLY 18 N 2.85 1.52 3.54 7.41 0.00 -0.65 -5.01 105.19 114.84 1kpu n GLY 18 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.82 1kpu n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kpu s LYS 19 N -0.40 3.78 0.35 1.61 2.20 -0.63 -4.99 119.74 121.66 1kpu s LYS 19 Ca 0.00 -0.44 -0.27 0.00 -0.36 0.00 0.00 55.97 54.90 1kpu s LYS 19 Cb 0.00 -3.13 -0.12 0.00 -1.51 0.00 0.00 37.83 33.07 1kpu s LYS 19 CO 0.00 0.15 1.20 -2.30 -0.36 0.00 0.00 175.35 174.04 1kpu n PRO 20 N 3.88 1.87 -2.83 4.03 -0.02 -1.26 -4.18 135.00 136.48 1kpu n PRO 20 Ca -0.17 0.66 -0.07 0.00 -2.02 0.00 0.00 63.50 61.90 1kpu n PRO 20 Cb 0.52 -2.22 -0.01 0.00 -0.02 0.00 0.00 33.50 31.78 1kpu n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1kpu n ASN 21 N 0.74 -0.89 -4.01 2.55 2.85 0.92 -4.98 115.26 112.44 1kpu n ASN 21 Ca 0.06 -2.02 -0.22 0.00 -0.11 0.00 0.00 54.58 52.29 1kpu n ASN 21 Cb 0.36 1.59 -0.16 0.00 1.24 0.00 0.00 39.78 42.82 1kpu n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1kpu s ILE 22 N -2.61 0.91 -0.14 -1.44 1.01 -1.26 -1.43 121.20 116.23 1kpu s ILE 22 Ca 0.15 -0.41 -0.05 0.00 0.00 0.00 0.00 60.65 60.34 1kpu s ILE 22 Cb -0.01 -0.81 -0.04 0.00 0.01 0.00 0.00 42.46 41.61 1kpu s ILE 22 CO 0.10 0.28 0.05 -0.22 0.00 0.00 0.00 174.94 175.15 1kpu s LEU 23 N 0.31 3.78 0.01 2.97 2.96 0.07 -1.03 118.68 127.74 1kpu s LEU 23 Ca -0.06 0.14 0.07 0.00 -0.22 0.00 0.00 54.13 54.07 1kpu s LEU 23 Cb -0.11 -1.92 -0.02 0.00 0.50 0.00 0.00 46.19 44.65 1kpu s LEU 23 CO 0.01 0.27 -0.22 0.20 -1.32 0.00 0.00 176.35 175.30 1kpu s ASN 24 N -0.24 2.61 -0.24 3.68 0.01 0.15 -1.39 114.94 119.52 1kpu s ASN 24 Ca 0.07 -0.45 -0.00 0.00 -0.71 0.00 0.00 52.86 51.77 1kpu s ASN 24 Cb -0.12 -0.26 0.07 0.00 0.41 0.00 0.00 41.25 41.34 1kpu s ASN 24 CO 0.02 0.24 -0.01 0.00 -1.51 0.00 0.00 177.10 175.84 1kpu s TYR 26 N 1.51 3.21 -0.21 0.00 5.04 0.33 -0.90 117.35 126.32 1kpu s TYR 26 Ca -0.02 0.00 -0.02 0.00 -2.44 0.00 0.00 57.07 54.60 1kpu s TYR 26 Cb -0.18 -2.31 0.00 0.00 0.35 0.00 0.00 41.96 39.82 1kpu s TYR 26 CO -0.09 -0.15 -0.09 0.08 -1.34 0.00 0.00 175.55 173.96 1kpu s VAL 27 N 1.51 2.95 0.17 3.14 1.01 -0.11 -1.38 120.40 127.70 1kpu s VAL 27 Ca 0.07 -0.67 -0.00 0.00 0.00 0.00 0.00 61.98 61.37 1kpu s VAL 27 Cb -0.15 -2.33 -0.04 0.00 0.00 0.00 0.00 36.38 33.85 1kpu s VAL 27 CO 0.07 0.43 0.07 0.42 0.00 0.00 0.00 175.10 176.10 1kpu s THR 28 N 1.41 0.26 -1.41 3.92 -4.23 -0.10 -1.13 115.64 114.37 1kpu s THR 28 Ca 0.05 -1.96 -0.04 0.00 -1.18 0.00 0.00 61.69 58.57 1kpu s THR 28 Cb -0.14 -2.25 0.00 0.00 1.34 0.00 0.00 72.50 71.45 1kpu s THR 28 CO -0.06 -0.29 0.47 0.00 -0.54 0.00 0.00 174.62 174.20 1kpu n GLN 29 N -0.22 -3.98 -4.27 3.99 6.02 -0.22 -0.58 117.38 118.13 1kpu n GLN 29 Ca -0.03 0.82 -0.26 0.00 -0.01 0.00 0.00 57.00 57.52 1kpu n GLN 29 Cb 0.64 -5.45 -0.08 0.00 1.02 0.00 0.00 30.24 26.37 1kpu n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1kpu s PHE 30 N -3.08 2.71 -0.28 1.08 -0.71 -1.08 -4.24 117.98 112.37 1kpu s PHE 30 Ca 0.23 -0.20 -0.22 0.00 -1.04 0.00 0.00 56.93 55.71 1kpu s PHE 30 Cb -0.10 -1.29 0.11 0.00 -1.21 0.00 0.00 43.02 40.52 1kpu s PHE 30 CO 0.29 0.54 0.90 -1.58 -1.34 0.00 0.00 175.22 174.03 1kpu s HIS 31 N -1.84 -0.65 1.03 3.49 2.46 -0.93 -0.75 115.29 118.10 1kpu s HIS 31 Ca 0.27 1.47 -0.15 0.00 0.47 0.00 0.00 55.06 57.13 1kpu s HIS 31 Cb -0.08 0.38 0.20 0.00 -0.13 0.00 0.00 32.58 32.94 1kpu s HIS 31 CO 0.17 -0.32 1.14 -1.25 -2.47 0.00 0.00 174.74 172.01 1kpu s PRO 32 N 0.67 0.20 0.46 2.88 0.04 -1.25 -0.27 135.00 137.73 1kpu s PRO 32 Ca -0.02 0.16 0.26 0.00 0.04 0.00 0.00 61.00 61.45 1kpu s PRO 32 Cb -0.05 -1.74 0.99 0.00 0.04 0.00 0.00 34.50 33.74 1kpu s PRO 32 CO -0.08 -2.81 1.85 -1.00 0.04 0.00 0.00 177.00 175.00 1kpu h PRO 33 N -1.94 0.00 -6.55 0.56 0.13 -1.97 -3.45 132.00 118.78 1kpu h PRO 33 Ca -0.50 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.09 1kpu h PRO 33 Cb 1.31 0.00 0.05 0.00 0.13 0.00 0.00 31.00 32.49 1kpu h PRO 33 CO 0.50 0.17 1.02 1.58 -0.23 0.00 0.00 178.00 181.04 1kpu n HIS 34 N -3.31 2.60 -3.51 1.56 -0.00 -1.26 -4.96 115.22 106.33 1kpu n HIS 34 Ca 0.00 0.00 -0.17 0.00 0.46 0.00 0.00 57.72 58.02 1kpu n HIS 34 Cb 0.41 -2.67 -0.06 0.00 -0.12 0.00 0.00 29.99 27.55 1kpu n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1kpu s ILE 35 N 1.86 0.00 -0.12 3.57 2.07 -1.26 -4.61 121.20 122.71 1kpu s ILE 35 Ca 0.79 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 60.06 1kpu s ILE 35 Cb -0.54 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.06 1kpu s ILE 35 CO 0.36 0.00 -0.22 -1.61 -1.91 0.00 0.00 174.94 171.56 1kpu s GLU 36 N -1.47 2.95 -0.10 3.50 2.02 -0.48 -4.99 118.70 120.13 1kpu s GLU 36 Ca -0.09 -0.84 0.01 0.00 0.02 0.00 0.00 54.97 54.07 1kpu s GLU 36 Cb -0.00 -2.32 0.02 0.00 0.10 0.00 0.00 34.13 31.93 1kpu s GLU 36 CO 0.07 0.07 -0.11 0.42 0.02 0.00 0.00 175.26 175.73 1kpu s ILE 37 N 0.61 1.21 -0.06 -1.63 1.01 -1.26 -0.96 121.20 120.13 1kpu s ILE 37 Ca -0.12 -0.45 0.03 0.00 0.00 0.00 0.00 60.65 60.11 1kpu s ILE 37 Cb -0.17 -1.16 0.01 0.00 0.01 0.00 0.00 42.46 41.15 1kpu s ILE 37 CO 0.03 0.39 -0.15 -1.10 0.00 0.00 0.00 174.94 174.11 1kpu s GLN 38 N 1.26 1.82 -0.07 2.79 -0.21 -0.14 -4.99 119.66 120.12 1kpu s GLN 38 Ca -0.03 -0.52 -0.12 0.00 0.02 0.00 0.00 55.36 54.71 1kpu s GLN 38 Cb -0.14 -1.51 -0.05 0.00 1.00 0.00 0.00 33.01 32.31 1kpu s GLN 38 CO -0.04 0.13 0.30 -1.64 -2.12 0.00 0.00 175.29 171.92 1kpu s MET 39 N 0.37 3.83 -0.02 2.91 -1.94 -1.26 -0.67 119.30 122.52 1kpu s MET 39 Ca -0.10 0.18 0.06 0.00 -1.71 0.00 0.00 55.69 54.11 1kpu s MET 39 Cb -0.14 -3.25 -0.01 0.00 2.01 0.00 0.00 34.83 33.44 1kpu s MET 39 CO 0.03 0.63 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.97 1kpu s LEU 40 N -0.76 2.02 -0.20 -0.03 1.43 0.47 -0.93 118.68 120.68 1kpu s LEU 40 Ca 0.20 -0.37 -0.00 0.00 -1.03 0.00 0.00 54.13 52.92 1kpu s LEU 40 Cb -0.14 -1.04 0.01 0.00 0.03 0.00 0.00 46.19 45.05 1kpu s LEU 40 CO 0.08 0.23 -0.15 -0.75 0.23 0.00 0.00 176.35 175.99 1kpu s LYS 41 N -0.37 3.06 -1.59 1.70 2.20 -0.11 -1.62 119.74 123.01 1kpu s LYS 41 Ca 0.05 -0.80 -0.15 0.00 -0.36 0.00 0.00 55.97 54.71 1kpu s LYS 41 Cb -0.09 -2.70 0.11 0.00 -1.51 0.00 0.00 37.83 33.64 1kpu s LYS 41 CO -0.00 -0.23 0.91 0.09 -0.36 0.00 0.00 175.35 175.77 1kpu n ASN 42 N 4.66 -4.24 0.00 1.43 3.02 0.72 -1.21 115.26 119.64 1kpu n ASN 42 Ca -0.20 -0.86 0.00 0.00 -0.03 0.00 0.00 54.58 53.49 1kpu n ASN 42 Cb 0.50 -3.48 0.00 0.00 -0.61 0.00 0.00 39.78 36.19 1kpu n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kpu n GLY 43 N -1.59 1.34 3.56 7.41 0.00 -1.26 -5.02 105.19 109.63 1kpu n GLY 43 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 1kpu n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kpu s LYS 44 N -0.03 2.96 0.24 1.61 2.20 -0.35 -5.05 119.74 121.33 1kpu s LYS 44 Ca 0.00 -0.55 -0.31 0.00 -0.36 0.00 0.00 55.97 54.75 1kpu s LYS 44 Cb 0.00 -2.66 -0.13 0.00 -1.51 0.00 0.00 37.83 33.54 1kpu s LYS 44 CO 0.00 0.56 1.51 1.17 -0.36 0.00 0.00 175.35 178.23 1kpu n LYS 45 N 2.53 2.31 -2.99 4.03 4.81 -1.26 -0.93 118.16 126.65 1kpu n LYS 45 Ca -0.18 0.82 -0.41 0.00 -0.87 0.00 0.00 58.31 57.68 1kpu n LYS 45 Cb 0.53 -2.55 -0.05 0.00 0.02 0.00 0.00 35.03 32.98 1kpu n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1kpu s ILE 46 N 0.16 4.95 0.56 3.15 1.01 -0.10 -4.83 121.20 126.11 1kpu s ILE 46 Ca 0.69 1.44 -0.15 0.00 0.00 0.00 0.00 60.65 62.63 1kpu s ILE 46 Cb -0.59 -4.05 -0.06 0.00 0.01 0.00 0.00 42.46 37.77 1kpu s ILE 46 CO 0.47 0.08 1.01 -2.16 0.00 0.00 0.00 174.94 174.34 1kpu s PRO 47 N 1.90 3.68 -1.37 2.79 0.04 -1.26 -4.28 135.00 136.50 1kpu s PRO 47 Ca 0.35 0.97 -0.01 0.00 0.04 0.00 0.00 61.00 62.34 1kpu s PRO 47 Cb -0.16 -2.09 0.00 0.00 0.04 0.00 0.00 34.50 32.28 1kpu s PRO 47 CO 0.12 -0.50 0.11 1.63 0.04 0.00 0.00 177.00 178.41 1kpu n LYS 48 N -2.01 -1.92 -2.11 4.56 5.02 -1.26 -4.97 118.16 115.47 1kpu n LYS 48 Ca 0.07 0.78 -0.41 0.00 -2.02 0.00 0.00 58.31 56.73 1kpu n LYS 48 Cb 0.54 -5.21 -0.02 0.00 -0.02 0.00 0.00 35.03 30.32 1kpu n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1kpu s VAL 49 N -2.87 2.76 -0.13 -0.18 1.01 -1.26 -4.98 120.40 114.74 1kpu s VAL 49 Ca 0.06 0.73 -0.16 0.00 0.00 0.00 0.00 61.98 62.61 1kpu s VAL 49 Cb -0.02 -3.46 -0.04 0.00 0.00 0.00 0.00 36.38 32.85 1kpu s VAL 49 CO 0.07 0.16 0.37 -1.61 0.00 0.00 0.00 175.10 174.09 1kpu s GLU 50 N -1.42 4.27 -0.20 2.72 2.02 -0.34 -4.91 118.70 120.84 1kpu s GLU 50 Ca 0.51 0.26 -0.10 0.00 0.02 0.00 0.00 54.97 55.66 1kpu s GLU 50 Cb -0.40 -3.42 -0.05 0.00 0.10 0.00 0.00 34.13 30.37 1kpu s GLU 50 CO 0.50 0.23 0.13 -1.64 0.02 0.00 0.00 175.26 174.50 1kpu s MET 51 N 0.44 4.15 0.33 1.61 -1.94 -1.26 -0.93 119.30 121.70 1kpu s MET 51 Ca 0.21 -0.22 -0.10 0.00 -1.71 0.00 0.00 55.69 53.87 1kpu s MET 51 Cb -0.14 -3.41 0.02 0.00 2.01 0.00 0.00 34.83 33.31 1kpu s MET 51 CO 0.07 0.32 0.59 -1.54 -0.01 0.00 0.00 175.02 174.46 1kpu s SER 52 N 0.29 0.33 -1.46 3.03 1.04 -0.06 -4.98 113.70 111.90 1kpu s SER 52 Ca 0.08 -1.20 -0.08 0.00 0.48 0.00 0.00 55.95 55.23 1kpu s SER 52 Cb -0.11 0.71 0.02 0.00 0.10 0.00 0.00 66.02 66.75 1kpu s SER 52 CO -0.02 -1.40 0.91 0.47 0.98 0.00 0.00 173.24 174.18 1kpu n ASP 53 N -1.13 -5.95 -4.70 7.02 8.00 -1.26 -1.10 116.55 117.43 1kpu n ASP 53 Ca -0.03 -0.47 -0.42 0.00 0.71 0.00 0.00 54.79 54.58 1kpu n ASP 53 Cb 0.61 -4.74 -0.03 0.00 -0.02 0.00 0.00 41.12 36.94 1kpu n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1kpu s MET 54 N -6.11 4.34 0.37 -1.24 1.75 -1.26 -4.19 119.30 112.95 1kpu s MET 54 Ca 0.48 1.86 -0.10 0.00 -1.25 0.00 0.00 55.69 56.69 1kpu s MET 54 Cb -0.22 -3.48 0.03 0.00 2.84 0.00 0.00 34.83 34.01 1kpu s MET 54 CO 0.60 -0.45 0.65 -1.54 -0.65 0.00 0.00 175.02 173.63 1kpu s SER 55 N 1.49 0.41 0.06 1.11 1.04 -0.52 -4.98 113.70 112.32 1kpu s SER 55 Ca 0.61 -1.29 0.02 0.00 0.48 0.00 0.00 55.95 55.77 1kpu s SER 55 Cb -0.30 0.77 -0.03 0.00 0.10 0.00 0.00 66.02 66.56 1kpu s SER 55 CO 0.26 -1.52 -0.07 0.72 0.98 0.00 0.00 173.24 173.62 1kpu s PHE 56 N -2.66 0.72 0.81 5.02 -0.71 -1.26 -0.98 117.98 118.92 1kpu s PHE 56 Ca 0.22 -0.67 -0.05 0.00 -1.04 0.00 0.00 56.93 55.39 1kpu s PHE 56 Cb -0.03 -0.43 0.16 0.00 -1.21 0.00 0.00 43.02 41.51 1kpu s PHE 56 CO 0.15 -0.13 1.11 -1.54 -1.34 0.00 0.00 175.22 173.47 1kpu s SER 57 N -2.14 3.86 0.55 1.98 1.04 -0.57 -4.90 113.70 113.51 1kpu s SER 57 Ca -0.02 -0.31 0.23 0.00 0.48 0.00 0.00 55.95 56.32 1kpu s SER 57 Cb -0.04 0.11 1.52 0.00 0.10 0.00 0.00 66.02 67.71 1kpu s SER 57 CO -0.02 -2.21 2.18 0.07 0.98 0.00 0.00 173.24 174.24 1kpu h LYS 58 N -0.89 0.00 -0.40 4.02 2.10 -2.02 -0.16 116.57 119.21 1kpu h LYS 58 Ca -0.37 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.28 1kpu h LYS 58 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 1kpu h LYS 58 CO 0.36 0.00 0.00 -0.40 -2.00 0.00 0.00 179.45 177.41 1kpu n ASP 59 N -4.22 2.07 0.00 7.07 5.75 -1.26 -4.92 116.55 121.05 1kpu n ASP 59 Ca -0.02 -2.04 0.00 0.00 -0.01 0.00 0.00 54.79 52.72 1kpu n ASP 59 Cb 0.13 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 39.94 1kpu n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1kpu n TRP 60 N 0.54 0.00 -2.20 2.11 7.02 -0.07 -5.02 117.44 119.83 1kpu n TRP 60 Ca 0.12 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.24 1kpu n TRP 60 Cb 0.34 -0.20 0.00 0.00 -2.42 0.00 0.00 31.31 29.03 1kpu n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1kpu s SER 61 N -2.70 5.93 0.29 -0.99 1.04 -1.26 -4.67 113.70 111.34 1kpu s SER 61 Ca 0.00 2.33 -0.14 0.00 0.48 0.00 0.00 55.95 58.62 1kpu s SER 61 Cb 0.00 -2.60 -0.08 0.00 0.10 0.00 0.00 66.02 63.43 1kpu s SER 61 CO 0.00 -1.09 0.68 -0.36 0.98 0.00 0.00 173.24 173.46 1kpu s PHE 62 N -1.57 3.40 -0.01 5.02 0.40 0.07 -1.52 117.98 123.78 1kpu s PHE 62 Ca 0.67 1.13 0.01 0.00 -0.60 0.00 0.00 56.93 58.15 1kpu s PHE 62 Cb -0.29 -2.47 0.00 0.00 0.51 0.00 0.00 43.02 40.78 1kpu s PHE 62 CO 0.34 0.16 -0.04 0.71 0.70 0.00 0.00 175.22 177.09 1kpu s TYR 63 N -1.91 0.45 -0.11 0.36 1.51 -0.15 -1.05 117.35 116.46 1kpu s TYR 63 Ca 0.51 -0.08 -0.23 0.00 -1.01 0.00 0.00 57.07 56.27 1kpu s TYR 63 Cb -0.11 -0.32 0.05 0.00 -0.11 0.00 0.00 41.96 41.48 1kpu s TYR 63 CO 0.19 -0.03 0.54 -1.50 -1.11 0.00 0.00 175.55 173.64 1kpu s ILE 64 N 0.05 0.01 -0.13 2.71 2.07 -0.28 -1.43 121.20 124.19 1kpu s ILE 64 Ca -0.00 -0.12 -0.03 0.00 -1.41 0.00 0.00 60.65 59.09 1kpu s ILE 64 Cb -0.04 -0.82 -0.03 0.00 0.13 0.00 0.00 42.46 41.70 1kpu s ILE 64 CO -0.00 -0.06 -0.02 -0.22 -1.91 0.00 0.00 174.94 172.72 1kpu s LEU 65 N -0.63 3.37 -0.13 8.50 2.96 -0.26 -0.93 118.68 131.56 1kpu s LEU 65 Ca -0.07 -0.04 -0.02 0.00 -0.22 0.00 0.00 54.13 53.78 1kpu s LEU 65 Cb -0.03 -1.80 -0.03 0.00 0.50 0.00 0.00 46.19 44.84 1kpu s LEU 65 CO 0.05 0.24 -0.04 0.00 -1.32 0.00 0.00 176.35 175.28 1kpu s ALA 66 N -0.05 3.03 0.04 5.97 0.00 -0.08 -0.88 121.76 129.78 1kpu s ALA 66 Ca 0.02 -0.83 -0.11 0.00 0.00 0.00 0.00 51.96 51.04 1kpu s ALA 66 Cb -0.13 -1.47 0.01 0.00 0.00 0.00 0.00 23.12 21.53 1kpu s ALA 66 CO 0.02 0.34 0.24 -3.38 0.00 0.00 0.00 175.76 172.99 1kpu s HIS 67 N -0.06 -0.02 -0.04 0.00 -3.43 -0.11 -0.52 115.29 111.11 1kpu s HIS 67 Ca 0.02 -0.15 -0.17 0.00 -0.80 0.00 0.00 55.06 53.96 1kpu s HIS 67 Cb -0.13 0.03 0.03 0.00 -1.43 0.00 0.00 32.58 31.08 1kpu s HIS 67 CO 0.03 -0.45 0.38 -0.08 -2.00 0.00 0.00 174.74 172.61 1kpu s THR 68 N -2.46 0.04 0.38 -5.38 -1.32 -0.48 -1.20 115.64 105.21 1kpu s THR 68 Ca -0.06 -0.32 -0.25 0.00 -1.21 0.00 0.00 61.69 59.85 1kpu s THR 68 Cb -0.01 -0.67 -0.09 0.00 -1.51 0.00 0.00 72.50 70.22 1kpu s THR 68 CO -0.03 -0.18 1.02 -1.61 -2.21 0.00 0.00 174.62 171.61 1kpu s GLU 69 N -1.05 4.30 0.08 7.08 2.02 -1.26 -0.75 118.70 129.11 1kpu s GLU 69 Ca -0.11 1.46 -0.25 0.00 0.02 0.00 0.00 54.97 56.09 1kpu s GLU 69 Cb -0.04 -2.62 0.07 0.00 0.10 0.00 0.00 34.13 31.63 1kpu s GLU 69 CO 0.05 -0.01 0.60 -0.59 0.02 0.00 0.00 175.26 175.33 1kpu s PHE 70 N -1.65 -0.54 -0.32 1.61 -0.71 -0.51 -4.86 117.98 111.00 1kpu s PHE 70 Ca 0.55 0.58 0.01 0.00 -1.04 0.00 0.00 56.93 57.03 1kpu s PHE 70 Cb -0.21 0.47 0.08 0.00 -1.21 0.00 0.00 43.02 42.15 1kpu s PHE 70 CO 0.27 -0.74 0.02 0.99 -1.34 0.00 0.00 175.22 174.41 1kpu s THR 71 N -2.77 2.61 0.68 -4.49 2.01 -1.26 -0.05 115.64 112.36 1kpu s THR 71 Ca -0.04 -1.84 -0.17 0.00 0.31 0.00 0.00 61.69 59.96 1kpu s THR 71 Cb -0.01 -2.68 -0.00 0.00 0.01 0.00 0.00 72.50 69.82 1kpu s THR 71 CO -0.04 -0.32 1.15 -0.81 -0.69 0.00 0.00 174.62 173.90 1kpu n PRO 72 N 4.46 0.81 -4.36 4.92 -0.04 -1.26 -4.76 135.00 134.78 1kpu n PRO 72 Ca -0.07 0.34 -0.18 0.00 -0.04 0.00 0.00 63.50 63.55 1kpu n PRO 72 Cb 0.42 -2.39 -0.10 0.00 -0.04 0.00 0.00 33.50 31.39 1kpu n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1kpu s THR 73 N -1.60 0.84 0.32 0.52 -4.23 -1.26 -1.64 115.64 108.59 1kpu s THR 73 Ca 0.78 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 59.32 1kpu s THR 73 Cb -0.37 -2.64 0.15 0.00 1.34 0.00 0.00 72.50 70.98 1kpu s THR 73 CO 0.45 -0.06 1.85 -0.08 -0.54 0.00 0.00 174.62 176.24 1kpu h GLU 74 N 2.31 0.56 0.00 3.99 4.81 -1.97 -3.30 114.58 120.98 1kpu h GLU 74 Ca -0.39 -0.13 -0.01 0.00 -0.13 0.00 0.00 59.36 58.70 1kpu h GLU 74 Cb 1.24 -0.08 -0.00 0.00 0.63 0.00 0.00 28.75 30.54 1kpu h GLU 74 CO 0.64 0.60 -1.49 0.25 -0.73 0.00 0.00 179.01 178.28 1kpu n THR 75 N -4.26 0.37 -2.37 0.32 -2.24 -1.26 -4.95 114.28 99.90 1kpu n THR 75 Ca 0.02 -0.54 -0.41 0.00 -2.27 0.00 0.00 64.05 60.85 1kpu n THR 75 Cb 0.26 -0.20 -0.03 0.00 -2.10 0.00 0.00 70.33 68.26 1kpu n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1kpu s ASP 76 N -5.00 7.09 0.07 3.42 1.01 -1.25 -5.04 116.67 116.98 1kpu s ASP 76 Ca -0.04 2.30 0.09 0.00 0.71 0.00 0.00 52.55 55.62 1kpu s ASP 76 Cb 0.11 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1kpu s ASP 76 CO 0.85 -0.33 -0.25 0.42 0.21 0.00 0.00 175.17 176.06 1kpu s THR 77 N -0.47 2.30 0.08 -1.27 -4.23 -1.26 -4.78 115.64 106.02 1kpu s THR 77 Ca 0.50 -1.47 0.06 0.00 -1.18 0.00 0.00 61.69 59.60 1kpu s THR 77 Cb -0.33 -1.95 -0.03 0.00 1.34 0.00 0.00 72.50 71.52 1kpu s THR 77 CO 0.40 0.27 -0.15 -0.31 -0.54 0.00 0.00 174.62 174.29 1kpu s TYR 78 N -0.91 1.32 0.21 3.99 1.51 -1.26 -0.20 117.35 122.01 1kpu s TYR 78 Ca 0.13 -0.47 -0.15 0.00 -1.01 0.00 0.00 57.07 55.58 1kpu s TYR 78 Cb -0.10 -0.73 0.01 0.00 -0.11 0.00 0.00 41.96 41.03 1kpu s TYR 78 CO 0.04 0.09 0.48 0.00 -1.11 0.00 0.00 175.55 175.05 1kpu s ALA 79 N -1.36 -0.58 -0.08 3.71 0.00 -0.64 -1.28 121.76 121.54 1kpu s ALA 79 Ca 0.00 -0.55 0.02 0.00 0.00 0.00 0.00 51.96 51.43 1kpu s ALA 79 Cb -0.09 0.92 0.01 0.00 0.00 0.00 0.00 23.12 23.96 1kpu s ALA 79 CO 0.03 -0.81 -0.13 0.00 0.00 0.00 0.00 175.76 174.84 1kpu s ARG 81 N 0.79 3.30 -0.05 0.00 3.52 0.16 -0.82 118.95 125.84 1kpu s ARG 81 Ca -0.12 -0.72 0.05 0.00 -0.13 0.00 0.00 55.73 54.81 1kpu s ARG 81 Cb -0.16 -2.63 -0.00 0.00 -1.56 0.00 0.00 34.95 30.60 1kpu s ARG 81 CO 0.02 0.12 -0.19 0.08 -0.81 0.00 0.00 175.30 174.52 1kpu s VAL 82 N 0.58 1.61 -0.14 7.11 1.01 0.48 -0.97 120.40 130.08 1kpu s VAL 82 Ca -0.09 -0.81 -0.00 0.00 0.00 0.00 0.00 61.98 61.08 1kpu s VAL 82 Cb -0.16 -1.38 -0.01 0.00 0.00 0.00 0.00 36.38 34.83 1kpu s VAL 82 CO 0.03 0.46 -0.14 -0.54 0.00 0.00 0.00 175.10 174.92 1kpu s LYS 83 N 0.02 3.34 -0.05 2.72 1.02 -0.13 -1.19 119.74 125.47 1kpu s LYS 83 Ca -0.05 -0.70 -0.19 0.00 0.02 0.00 0.00 55.97 55.05 1kpu s LYS 83 Cb -0.12 -2.63 0.04 0.00 -0.52 0.00 0.00 37.83 34.59 1kpu s LYS 83 CO 0.03 0.16 0.42 -1.58 -0.92 0.00 0.00 175.35 173.45 1kpu s HIS 84 N 0.49 -0.35 0.61 3.18 2.46 -1.26 -1.38 115.29 119.04 1kpu s HIS 84 Ca -0.09 0.63 0.32 0.00 0.47 0.00 0.00 55.06 56.39 1kpu s HIS 84 Cb -0.16 0.18 1.88 0.00 -0.13 0.00 0.00 32.58 34.35 1kpu s HIS 84 CO 0.04 -0.41 2.22 -0.44 -2.47 0.00 0.00 174.74 173.68 1kpu h ASP 85 N 3.97 0.00 0.55 9.88 5.19 -1.94 -0.39 116.42 133.68 1kpu h ASP 85 Ca -0.29 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.12 1kpu h ASP 85 Cb 1.17 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.68 1kpu h ASP 85 CO 0.36 0.00 0.00 -1.54 -3.12 0.00 0.00 179.24 174.94 1kpu n SER 86 N -3.65 0.00 -4.00 6.45 3.41 -1.26 -4.62 113.62 109.94 1kpu n SER 86 Ca -0.02 0.35 -0.29 0.00 -0.26 0.00 0.00 58.87 58.65 1kpu n SER 86 Cb 0.16 -0.43 -0.17 0.00 -0.26 0.00 0.00 64.21 63.52 1kpu n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1kpu s MET 87 N -2.86 2.09 0.27 4.33 -1.94 -0.16 -4.93 119.30 116.10 1kpu s MET 87 Ca 0.12 -0.49 -0.01 0.00 -1.71 0.00 0.00 55.69 53.60 1kpu s MET 87 Cb 0.12 -1.92 0.50 0.00 2.01 0.00 0.00 34.83 35.54 1kpu s MET 87 CO 0.32 -0.20 1.82 0.00 -0.01 0.00 0.00 175.02 176.95 1kpu h ALA 88 N 7.91 1.38 -2.20 3.03 0.00 -1.82 -3.42 119.26 124.14 1kpu h ALA 88 Ca -0.35 0.03 -0.43 0.00 0.00 0.00 0.00 54.91 54.17 1kpu h ALA 88 Cb 1.14 -0.17 -0.14 0.00 0.00 0.00 0.00 17.79 18.63 1kpu h ALA 88 CO 0.49 0.15 -0.72 -1.83 0.00 0.00 0.00 179.25 177.35 1kpu s GLU 89 N -5.98 1.30 0.61 0.00 -1.05 -1.26 -5.09 118.70 107.23 1kpu s GLU 89 Ca -0.12 -1.59 -0.19 0.00 -0.15 0.00 0.00 54.97 52.92 1kpu s GLU 89 Cb 0.21 -1.00 -0.03 0.00 -0.44 0.00 0.00 34.13 32.87 1kpu s GLU 89 CO 0.80 0.13 1.23 -2.30 0.95 0.00 0.00 175.26 176.07 1kpu n PRO 90 N -0.37 1.21 -4.76 -4.83 -0.02 -1.26 -4.89 135.00 120.08 1kpu n PRO 90 Ca -0.08 0.46 -0.33 0.00 -2.02 0.00 0.00 63.50 61.53 1kpu n PRO 90 Cb 0.61 -2.45 -0.14 0.00 -0.02 0.00 0.00 33.50 31.49 1kpu n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1kpu s LYS 91 N -3.09 3.38 -0.09 -0.52 2.20 -0.33 -4.95 119.74 116.34 1kpu s LYS 91 Ca 0.78 -0.69 0.03 0.00 -0.36 0.00 0.00 55.97 55.74 1kpu s LYS 91 Cb -0.40 -2.63 -0.01 0.00 -1.51 0.00 0.00 37.83 33.28 1kpu s LYS 91 CO 0.44 0.20 -0.20 0.99 -0.36 0.00 0.00 175.35 176.42 1kpu s THR 92 N 0.38 2.47 -0.10 3.43 2.01 -1.26 -0.39 115.64 122.17 1kpu s THR 92 Ca -0.11 -0.89 0.04 0.00 0.31 0.00 0.00 61.69 61.04 1kpu s THR 92 Cb -0.16 -1.96 0.00 0.00 0.01 0.00 0.00 72.50 70.39 1kpu s THR 92 CO 0.05 0.56 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.61 1kpu s VAL 93 N 0.06 2.07 0.08 3.82 1.01 -0.00 -4.97 120.40 122.47 1kpu s VAL 93 Ca -0.08 -1.01 -0.11 0.00 0.00 0.00 0.00 61.98 60.77 1kpu s VAL 93 Cb -0.15 -1.79 -0.06 0.00 0.00 0.00 0.00 36.38 34.38 1kpu s VAL 93 CO 0.05 0.56 0.43 -0.31 0.00 0.00 0.00 175.10 175.83 1kpu s TYR 94 N 0.38 3.60 0.01 5.22 1.51 -1.26 -0.92 117.35 125.89 1kpu s TYR 94 Ca -0.18 0.86 -0.30 0.00 -1.01 0.00 0.00 57.07 56.44 1kpu s TYR 94 Cb -0.18 -2.21 -0.07 0.00 -0.11 0.00 0.00 41.96 39.39 1kpu s TYR 94 CO 0.08 0.51 1.60 -0.46 -1.11 0.00 0.00 175.55 176.17 1kpu s TRP 95 N -1.38 2.36 -0.52 2.71 -0.00 -0.41 -4.86 118.94 116.85 1kpu s TRP 95 Ca 0.33 0.38 -0.07 0.00 -0.00 0.00 0.00 56.10 56.74 1kpu s TRP 95 Cb -0.14 -3.88 0.13 0.00 -0.00 0.00 0.00 33.47 29.58 1kpu s TRP 95 CO 0.18 -3.56 0.37 0.34 -0.00 0.00 0.00 176.95 174.27 1kpu s ASP 96 N 2.61 5.60 0.00 5.86 -1.08 -1.26 -4.79 116.67 123.61 1kpu s ASP 96 Ca 0.72 -2.19 0.14 0.00 -0.52 0.00 0.00 52.55 50.70 1kpu s ASP 96 Cb -0.36 -1.96 0.67 0.00 -1.46 0.00 0.00 42.92 39.82 1kpu s ASP 96 CO 0.30 -0.59 1.39 -2.11 0.52 0.00 0.00 175.17 174.68 1kpu n ARG 97 N 4.48 0.15 -0.11 4.34 1.85 -1.26 -2.49 116.66 123.63 1kpu n ARG 97 Ca -0.02 0.18 0.08 0.00 -1.00 0.00 0.00 57.85 57.09 1kpu n ARG 97 Cb 0.41 -1.50 0.13 0.00 -1.05 0.00 0.00 32.46 30.45 1kpu n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1kpu n ASP 98 N -1.34 2.75 0.00 2.89 8.00 -1.26 -4.85 116.55 122.74 1kpu n ASP 98 Ca 0.06 -1.81 0.01 0.00 0.71 0.00 0.00 54.79 53.76 1kpu n ASP 98 Cb 0.12 -0.14 0.04 0.00 -0.02 0.00 0.00 41.12 41.12 1kpu n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61