#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kra s ILE 2 N 0.00 1.20 0.02 1.12 1.01 -1.26 -5.10 121.20 118.19 1kra s ILE 2 Ca 0.00 -0.71 -0.38 0.00 0.00 0.00 0.00 60.65 59.56 1kra s ILE 2 Cb 0.00 -1.37 -0.17 0.00 0.01 0.00 0.00 42.46 40.93 1kra s ILE 2 CO 0.00 0.12 1.33 -2.65 0.00 0.00 0.00 174.94 173.74 1kra n PRO 3 N 4.84 0.90 -1.90 2.79 -0.02 -1.26 -1.78 135.00 138.56 1kra n PRO 3 Ca -0.12 0.32 -0.20 0.00 -2.02 0.00 0.00 63.50 61.48 1kra n PRO 3 Cb 0.47 -1.94 -0.05 0.00 -0.02 0.00 0.00 33.50 31.96 1kra n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1kra n GLY 4 N 2.52 0.93 3.77 -1.23 0.00 -1.26 -4.96 105.19 104.97 1kra n GLY 4 Ca 0.20 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.85 1kra n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1kra s GLU 5 N -4.21 3.62 0.32 1.61 -1.05 -0.74 -5.02 118.70 113.24 1kra s GLU 5 Ca 0.00 1.78 -0.08 0.00 -0.15 0.00 0.00 54.97 56.52 1kra s GLU 5 Cb 0.00 -2.31 -0.06 0.00 -0.44 0.00 0.00 34.13 31.31 1kra s GLU 5 CO 0.00 -0.67 0.64 0.71 0.95 0.00 0.00 175.26 176.89 1kra s TYR 6 N -1.56 3.46 -0.45 4.83 2.02 -1.26 -5.03 117.35 119.36 1kra s TYR 6 Ca 0.66 0.84 0.02 0.00 -0.37 0.00 0.00 57.07 58.23 1kra s TYR 6 Cb -0.29 -2.26 0.14 0.00 -0.40 0.00 0.00 41.96 39.15 1kra s TYR 6 CO 0.34 0.09 0.28 -1.58 -1.57 0.00 0.00 175.55 173.10 1kra s HIS 7 N -2.14 1.79 -0.12 2.71 5.65 -1.26 -5.10 115.29 116.82 1kra s HIS 7 Ca 0.47 -2.37 -0.23 0.00 0.25 0.00 0.00 55.06 53.19 1kra s HIS 7 Cb -0.11 -1.66 -0.03 0.00 -1.18 0.00 0.00 32.58 29.61 1kra s HIS 7 CO 0.29 -0.77 0.68 0.08 -0.65 0.00 0.00 174.74 174.36 1kra s VAL 8 N 0.25 5.03 0.23 0.89 1.01 -1.26 -5.04 120.40 121.50 1kra s VAL 8 Ca 0.21 1.36 -0.30 0.00 0.00 0.00 0.00 61.98 63.25 1kra s VAL 8 Cb -0.18 -4.01 -0.09 0.00 0.00 0.00 0.00 36.38 32.11 1kra s VAL 8 CO -0.04 0.18 1.12 -1.59 0.00 0.00 0.00 175.10 174.77 1kra s LYS 9 N 1.30 4.60 0.92 2.72 -2.85 -1.26 -5.00 119.74 120.17 1kra s LYS 9 Ca 0.34 1.78 -0.11 0.00 -1.00 0.00 0.00 55.97 56.99 1kra s LYS 9 Cb -0.17 -3.23 0.15 0.00 -2.06 0.00 0.00 37.83 32.52 1kra s LYS 9 CO 0.14 0.11 1.11 -1.25 0.10 0.00 0.00 175.35 175.56 1kra s PRO 10 N -0.85 1.00 0.00 1.78 0.04 -1.26 -4.96 135.00 130.74 1kra s PRO 10 Ca 0.48 1.22 0.00 0.00 0.04 0.00 0.00 61.00 62.73 1kra s PRO 10 Cb -0.31 -1.75 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1kra s PRO 10 CO 0.38 -2.54 0.00 0.41 0.04 0.00 0.00 177.00 175.29 1kra n GLY 11 N -0.24 0.86 3.44 0.56 0.00 -1.26 -5.13 105.19 103.41 1kra n GLY 11 Ca 0.09 -2.03 -0.21 0.00 0.00 0.00 0.00 46.02 43.86 1kra n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1kra s GLN 12 N -1.28 1.59 -0.09 1.61 -0.21 -1.26 -5.15 119.66 114.87 1kra s GLN 12 Ca 0.00 -1.85 0.02 0.00 0.02 0.00 0.00 55.36 53.56 1kra s GLN 12 Cb 0.00 -0.99 0.01 0.00 1.00 0.00 0.00 33.01 33.03 1kra s GLN 12 CO 0.00 -0.08 -0.16 0.42 -2.12 0.00 0.00 175.29 173.35 1kra s ILE 13 N -3.17 1.45 -0.20 1.08 -1.09 -1.26 -5.11 121.20 112.91 1kra s ILE 13 Ca 0.33 -0.64 -0.20 0.00 -2.23 0.00 0.00 60.65 57.90 1kra s ILE 13 Cb 0.06 -1.31 -0.03 0.00 -1.58 0.00 0.00 42.46 39.61 1kra s ILE 13 CO 0.13 0.43 0.59 0.00 -1.23 0.00 0.00 174.94 174.86 1kra s ALA 14 N 0.72 3.54 -0.03 9.38 0.00 -1.26 -5.06 121.76 129.06 1kra s ALA 14 Ca -0.12 -0.32 -0.03 0.00 0.00 0.00 0.00 51.96 51.49 1kra s ALA 14 Cb -0.16 -2.91 -0.04 0.00 0.00 0.00 0.00 23.12 20.02 1kra s ALA 14 CO 0.03 -0.50 0.17 -0.51 0.00 0.00 0.00 175.76 174.94 1kra s LEU 15 N 1.78 4.33 -1.49 0.00 1.43 -1.26 -4.51 118.68 118.95 1kra s LEU 15 Ca 0.27 0.35 -0.08 0.00 -1.03 0.00 0.00 54.13 53.64 1kra s LEU 15 Cb -0.16 -2.50 0.06 0.00 0.03 0.00 0.00 46.19 43.62 1kra s LEU 15 CO 0.10 0.29 0.67 0.59 0.23 0.00 0.00 176.35 178.23 1kra n ASN 16 N 1.12 -2.13 -4.77 2.29 4.13 -1.26 -4.92 115.26 109.73 1kra n ASN 16 Ca -0.12 -0.93 -0.40 0.00 1.68 0.00 0.00 54.58 54.80 1kra n ASN 16 Cb 0.53 -3.31 -0.02 0.00 -1.54 0.00 0.00 39.78 35.44 1kra n ASN 16 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1kra s THR 17 N -3.61 2.96 0.00 3.41 -4.23 -1.26 -3.42 115.64 109.49 1kra s THR 17 Ca 0.33 0.94 0.00 0.00 -1.18 0.00 0.00 61.69 61.77 1kra s THR 17 Cb -0.17 -3.58 0.00 0.00 1.34 0.00 0.00 72.50 70.08 1kra s THR 17 CO 0.87 0.20 0.00 0.61 -0.54 0.00 0.00 174.62 175.76 1kra n GLY 18 N 0.86 1.20 3.90 3.99 0.00 -1.26 -5.06 105.19 108.81 1kra n GLY 18 Ca 0.01 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.78 1kra n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1kra s ARG 19 N -0.52 3.24 0.23 1.61 0.52 -1.22 -5.07 118.95 117.74 1kra s ARG 19 Ca 0.00 -0.74 -0.30 0.00 -0.52 0.00 0.00 55.73 54.17 1kra s ARG 19 Cb 0.00 -2.82 -0.10 0.00 0.52 0.00 0.00 34.95 32.55 1kra s ARG 19 CO 0.00 0.49 1.43 0.00 0.02 0.00 0.00 175.30 177.23 1kra s ALA 20 N -1.82 3.62 0.25 2.13 0.00 -1.26 -4.87 121.76 119.82 1kra s ALA 20 Ca 0.33 1.30 0.04 0.00 0.00 0.00 0.00 51.96 53.63 1kra s ALA 20 Cb -0.10 -3.55 -0.05 0.00 0.00 0.00 0.00 23.12 19.41 1kra s ALA 20 CO 0.27 -0.71 0.00 0.95 0.00 0.00 0.00 175.76 176.27 1kra s THR 21 N 0.10 1.11 -0.20 0.00 -4.23 -1.26 -0.71 115.64 110.46 1kra s THR 21 Ca 0.60 -2.04 -0.27 0.00 -1.18 0.00 0.00 61.69 58.79 1kra s THR 21 Cb -0.41 -2.43 0.09 0.00 1.34 0.00 0.00 72.50 71.08 1kra s THR 21 CO 0.42 -0.26 0.80 0.00 -0.54 0.00 0.00 174.62 175.03 1kra s ARG 23 N -0.27 3.70 -0.12 0.00 0.52 -1.26 -0.43 118.95 121.08 1kra s ARG 23 Ca -0.03 0.07 -0.10 0.00 -0.52 0.00 0.00 55.73 55.15 1kra s ARG 23 Cb -0.03 -2.79 0.04 0.00 0.52 0.00 0.00 34.95 32.68 1kra s ARG 23 CO 0.02 0.42 0.32 0.08 0.02 0.00 0.00 175.30 176.17 1kra s VAL 24 N -1.68 -0.01 -0.15 3.52 1.01 -0.66 -4.97 120.40 117.45 1kra s VAL 24 Ca 0.42 0.03 -0.21 0.00 0.00 0.00 0.00 61.98 62.23 1kra s VAL 24 Cb -0.12 -0.46 -0.03 0.00 0.00 0.00 0.00 36.38 35.77 1kra s VAL 24 CO 0.23 0.01 0.60 -0.69 0.00 0.00 0.00 175.10 175.25 1kra s VAL 25 N 0.44 5.07 -0.05 2.92 1.01 -1.26 -1.02 120.40 127.51 1kra s VAL 25 Ca -0.02 1.17 0.05 0.00 0.00 0.00 0.00 61.98 63.17 1kra s VAL 25 Cb -0.04 -3.93 -0.02 0.00 0.00 0.00 0.00 36.38 32.39 1kra s VAL 25 CO -0.02 0.19 -0.18 -0.69 0.00 0.00 0.00 175.10 174.40 1kra s VAL 26 N 1.37 2.72 -0.09 2.92 1.01 0.12 -4.61 120.40 123.83 1kra s VAL 26 Ca 0.29 -0.85 0.00 0.00 0.00 0.00 0.00 61.98 61.43 1kra s VAL 26 Cb -0.16 -2.04 0.02 0.00 0.00 0.00 0.00 36.38 34.20 1kra s VAL 26 CO 0.12 0.58 -0.08 -0.70 0.00 0.00 0.00 175.10 175.02 1kra s GLU 27 N -0.58 1.45 -0.57 2.72 2.12 -0.78 -0.76 118.70 122.30 1kra s GLU 27 Ca 0.08 -0.26 -0.28 0.00 0.36 0.00 0.00 54.97 54.88 1kra s GLU 27 Cb -0.11 -1.44 0.03 0.00 0.26 0.00 0.00 34.13 32.87 1kra s GLU 27 CO 0.01 -0.18 1.16 1.21 -0.54 0.00 0.00 175.26 176.91 1kra s ASN 28 N 1.40 6.45 0.00 -1.70 2.47 0.16 0.03 114.94 123.76 1kra s ASN 28 Ca -0.01 0.08 0.26 0.00 0.42 0.00 0.00 52.86 53.61 1kra s ASN 28 Cb -0.13 -2.54 0.81 0.00 -1.45 0.00 0.00 41.25 37.94 1kra s ASN 28 CO -0.04 -1.43 1.61 1.41 -3.72 0.00 0.00 177.10 174.92 1kra n HIS 29 N 8.27 0.03 -2.03 0.43 8.25 0.14 -0.47 115.22 129.85 1kra n HIS 29 Ca 0.08 -0.02 -0.29 0.00 -0.26 0.00 0.00 57.72 57.24 1kra n HIS 29 Cb 0.49 0.00 0.05 0.00 1.12 0.00 0.00 29.99 31.65 1kra n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1kra s GLY 30 N -1.95 1.62 0.00 -1.41 0.00 -1.24 -4.87 107.32 99.47 1kra s GLY 30 Ca 0.35 -0.52 0.25 0.00 0.00 0.00 0.00 44.72 44.81 1kra s GLY 30 CO 0.32 -0.15 1.42 2.09 0.00 0.00 0.00 173.10 176.78 1kra n ASP 31 N -2.95 0.87 -4.37 1.64 5.75 -1.26 -3.82 116.55 112.41 1kra n ASP 31 Ca 0.07 -0.67 -0.25 0.00 -0.01 0.00 0.00 54.79 53.93 1kra n ASP 31 Cb 0.58 0.28 -0.12 0.00 -1.03 0.00 0.00 41.12 40.83 1kra n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1kra s ARG 32 N -2.75 1.36 0.58 0.11 0.52 -1.26 -4.79 118.95 112.71 1kra s ARG 32 Ca 0.17 -1.41 -0.18 0.00 -0.52 0.00 0.00 55.73 53.79 1kra s ARG 32 Cb 0.18 -1.61 -0.04 0.00 0.52 0.00 0.00 34.95 34.00 1kra s ARG 32 CO 0.63 0.35 1.14 -1.25 0.02 0.00 0.00 175.30 176.18 1kra s PRO 33 N -2.53 3.17 -0.03 3.54 0.04 -1.26 -4.45 135.00 133.48 1kra s PRO 33 Ca 0.16 1.59 0.02 0.00 0.04 0.00 0.00 61.00 62.82 1kra s PRO 33 Cb -0.08 -1.98 0.01 0.00 0.04 0.00 0.00 34.50 32.49 1kra s PRO 33 CO 0.07 -0.99 -0.09 0.42 0.04 0.00 0.00 177.00 176.45 1kra s ILE 34 N -1.87 0.81 -0.11 0.56 1.01 -0.78 -5.02 121.20 115.80 1kra s ILE 34 Ca 0.72 -0.35 -0.01 0.00 0.00 0.00 0.00 60.65 61.01 1kra s ILE 34 Cb -0.24 -0.74 0.03 0.00 0.01 0.00 0.00 42.46 41.52 1kra s ILE 34 CO 0.31 0.26 -0.07 -1.58 0.00 0.00 0.00 174.94 173.86 1kra s GLN 35 N 0.35 1.45 -0.10 2.79 0.74 -1.26 -0.82 119.66 122.80 1kra s GLN 35 Ca -0.06 -0.22 -0.08 0.00 0.05 0.00 0.00 55.36 55.05 1kra s GLN 35 Cb -0.10 -1.53 -0.04 0.00 1.10 0.00 0.00 33.01 32.43 1kra s GLN 35 CO 0.01 -0.27 0.19 0.08 -0.55 0.00 0.00 175.29 174.75 1kra s VAL 36 N 1.73 5.42 0.53 1.34 1.01 -0.42 -4.94 120.40 125.07 1kra s VAL 36 Ca 0.05 0.33 -0.06 0.00 0.00 0.00 0.00 61.98 62.30 1kra s VAL 36 Cb -0.12 -3.46 -0.02 0.00 0.00 0.00 0.00 36.38 32.78 1kra s VAL 36 CO -0.08 0.61 0.84 -0.83 0.00 0.00 0.00 175.10 175.64 1kra s GLY 37 N -1.00 1.55 0.56 4.51 0.00 -1.26 -1.79 107.32 109.88 1kra s GLY 37 Ca 0.16 -0.57 0.24 0.00 0.00 0.00 0.00 44.72 44.56 1kra s GLY 37 CO 0.06 -0.36 2.19 1.48 0.00 0.00 0.00 173.10 176.47 1kra h SER 38 N 0.05 0.00 -0.12 1.64 4.64 -1.79 -3.06 113.55 114.92 1kra h SER 38 Ca -0.46 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 1kra h SER 38 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 1kra h SER 38 CO 0.61 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.98 1kra n HIS 39 N -4.12 0.15 -2.26 4.77 8.25 -1.26 -3.57 115.22 117.18 1kra n HIS 39 Ca -0.02 -0.37 -0.41 0.00 -0.26 0.00 0.00 57.72 56.66 1kra n HIS 39 Cb 0.13 -0.03 -0.03 0.00 1.12 0.00 0.00 29.99 31.18 1kra n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1kra s TYR 40 N -0.85 3.29 -0.46 4.41 6.14 -1.16 -4.90 117.35 123.83 1kra s TYR 40 Ca 0.09 1.40 -0.27 0.00 0.64 0.00 0.00 57.07 58.92 1kra s TYR 40 Cb 0.05 -3.54 -0.03 0.00 0.42 0.00 0.00 41.96 38.86 1kra s TYR 40 CO 0.07 -1.52 1.94 -1.58 0.64 0.00 0.00 175.55 175.10 1kra s HIS 41 N -0.50 1.60 0.26 4.97 5.65 -1.26 -4.49 115.29 121.52 1kra s HIS 41 Ca 0.52 0.83 -0.02 0.00 0.25 0.00 0.00 55.06 56.64 1kra s HIS 41 Cb -0.36 -4.02 0.53 0.00 -1.18 0.00 0.00 32.58 27.56 1kra s HIS 41 CO 0.42 -2.70 1.72 0.35 -0.65 0.00 0.00 174.74 173.89 1kra h PHE 42 N 14.88 0.57 0.00 3.88 3.57 -1.54 -0.94 116.94 137.35 1kra h PHE 42 Ca -0.30 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.24 1kra h PHE 42 Cb 1.19 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.80 1kra h PHE 42 CO 0.99 0.05 0.13 0.00 -2.23 0.00 0.00 178.31 177.25 1kra n ALA 43 N -2.51 0.80 -1.19 2.41 0.00 -1.23 -1.19 120.51 117.60 1kra n ALA 43 Ca 0.16 0.06 0.08 0.00 0.00 0.00 0.00 53.44 53.74 1kra n ALA 43 Cb 0.47 -0.88 0.18 0.00 0.00 0.00 0.00 19.45 19.22 1kra n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1kra n GLU 44 N -1.68 1.70 -1.08 0.00 1.02 -0.36 -4.99 120.64 115.25 1kra n GLU 44 Ca -0.00 -2.82 -0.29 0.00 -0.02 0.00 0.00 57.16 54.03 1kra n GLU 44 Cb 0.14 -1.62 0.21 0.00 -0.02 0.00 0.00 31.44 30.15 1kra n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1kra s VAL 45 N -2.97 1.80 -0.12 2.62 -7.23 -0.34 -4.48 120.40 109.68 1kra s VAL 45 Ca 0.36 0.00 -0.40 0.00 -1.81 0.00 0.00 61.98 60.13 1kra s VAL 45 Cb 0.32 -2.46 -0.18 0.00 0.56 0.00 0.00 36.38 34.62 1kra s VAL 45 CO 0.02 0.00 1.44 -3.20 -0.31 0.00 0.00 175.10 173.05 1kra n ASN 46 N -4.53 1.44 0.00 4.85 2.85 -1.26 -4.80 115.26 113.81 1kra n ASN 46 Ca 0.09 1.13 0.00 0.00 -0.11 0.00 0.00 54.58 55.68 1kra n ASN 46 Cb 0.58 -1.07 0.00 0.00 1.24 0.00 0.00 39.78 40.53 1kra n ASN 46 CO 0.00 0.00 0.00 -2.65 -2.11 0.00 0.00 177.26 172.50 1kra n PRO 47 N 3.34 0.00 0.20 1.20 -0.02 -1.26 -1.41 135.00 137.04 1kra n PRO 47 Ca 0.23 0.40 0.10 0.00 -2.02 0.00 0.00 63.50 62.21 1kra n PRO 47 Cb 0.11 -1.60 0.20 0.00 -0.02 0.00 0.00 33.50 32.20 1kra n PRO 47 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1kra h ALA 48 N 1.62 0.91 -2.11 3.55 0.00 -1.96 -3.43 119.26 117.84 1kra h ALA 48 Ca 0.00 -0.15 -0.58 0.00 0.00 0.00 0.00 54.91 54.18 1kra h ALA 48 Cb 0.19 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 17.89 1kra h ALA 48 CO 0.00 0.21 0.76 -0.51 0.00 0.00 0.00 179.25 179.71 1kra s LEU 49 N -6.33 4.10 -0.25 0.00 1.43 -0.50 -0.68 118.68 116.45 1kra s LEU 49 Ca 0.05 1.35 -0.11 0.00 -1.03 0.00 0.00 54.13 54.39 1kra s LEU 49 Cb 0.07 -3.50 -0.05 0.00 0.03 0.00 0.00 46.19 42.73 1kra s LEU 49 CO 0.68 -0.65 0.19 -0.75 0.23 0.00 0.00 176.35 176.05 1kra s LYS 50 N 3.12 4.05 0.15 1.70 2.20 0.10 -4.90 119.74 126.15 1kra s LYS 50 Ca 0.43 -0.24 -0.25 0.00 -0.36 0.00 0.00 55.97 55.55 1kra s LYS 50 Cb -0.15 -3.57 0.07 0.00 -1.51 0.00 0.00 37.83 32.67 1kra s LYS 50 CO 0.07 -0.01 1.02 -0.59 -0.36 0.00 0.00 175.35 175.47 1kra s PHE 51 N 1.28 -0.06 -0.85 4.03 -0.71 -1.26 -1.87 117.98 118.54 1kra s PHE 51 Ca 0.08 -0.26 -0.25 0.00 -1.04 0.00 0.00 56.93 55.46 1kra s PHE 51 Cb -0.14 0.65 -0.02 0.00 -1.21 0.00 0.00 43.02 42.30 1kra s PHE 51 CO 0.06 -0.80 1.80 0.34 -1.34 0.00 0.00 175.22 175.28 1kra s ASP 52 N -3.09 5.48 0.40 1.98 -1.08 -1.26 -4.80 116.67 114.29 1kra s ASP 52 Ca 0.15 -0.60 0.12 0.00 -0.52 0.00 0.00 52.55 51.71 1kra s ASP 52 Cb -0.01 -2.56 0.82 0.00 -1.46 0.00 0.00 42.92 39.72 1kra s ASP 52 CO 0.03 -2.39 1.90 0.03 0.52 0.00 0.00 175.17 175.26 1kra h ARG 53 N 11.68 0.05 -0.87 4.34 2.47 -1.98 -3.04 114.38 127.03 1kra h ARG 53 Ca 0.02 -0.02 0.02 0.00 -1.26 0.00 0.00 59.98 58.74 1kra h ARG 53 Cb 1.04 -0.01 -0.05 0.00 -1.65 0.00 0.00 29.97 29.31 1kra h ARG 53 CO 1.26 0.31 0.58 1.96 0.56 0.00 0.00 179.97 184.64 1kra h GLN 54 N 0.05 1.11 0.00 0.04 4.20 -1.96 -2.44 115.11 116.10 1kra h GLN 54 Ca 0.01 -0.07 -0.14 0.00 0.06 0.00 0.00 58.65 58.51 1kra h GLN 54 Cb 0.49 -0.25 -0.02 0.00 0.30 0.00 0.00 27.48 28.00 1kra h GLN 54 CO 0.04 0.74 -0.67 0.37 -0.67 0.00 0.00 178.83 178.64 1kra h GLN 55 N 1.15 0.00 -0.36 1.46 5.75 -1.95 -3.25 115.11 117.91 1kra h GLN 55 Ca 0.33 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.83 1kra h GLN 55 Cb -0.07 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.48 1kra h GLN 55 CO -0.08 0.67 0.00 0.00 -2.65 0.00 0.00 178.83 176.76 1kra n ALA 56 N -2.35 2.51 -2.22 3.38 0.00 -0.93 -4.88 120.51 116.01 1kra n ALA 56 Ca -0.00 -0.58 -0.43 0.00 0.00 0.00 0.00 53.44 52.43 1kra n ALA 56 Cb 0.70 -0.98 -0.02 0.00 0.00 0.00 0.00 19.45 19.15 1kra n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1kra s ALA 57 N -1.59 3.46 0.00 0.00 0.00 -1.16 -2.09 121.76 120.38 1kra s ALA 57 Ca 0.21 0.51 0.00 0.00 0.00 0.00 0.00 51.96 52.68 1kra s ALA 57 Cb 0.12 -3.76 0.00 0.00 0.00 0.00 0.00 23.12 19.48 1kra s ALA 57 CO 0.14 -1.60 0.00 0.41 0.00 0.00 0.00 175.76 174.71 1kra n GLY 58 N 4.22 0.64 3.50 0.00 0.00 -1.26 -5.02 105.19 107.27 1kra n GLY 58 Ca 0.16 -0.42 -0.25 0.00 0.00 0.00 0.00 46.02 45.52 1kra n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1kra s TYR 59 N -2.00 2.40 0.23 1.61 1.51 -0.89 -0.26 117.35 119.95 1kra s TYR 59 Ca 0.00 -0.31 0.01 0.00 -1.01 0.00 0.00 57.07 55.76 1kra s TYR 59 Cb 0.00 -1.08 -0.04 0.00 -0.11 0.00 0.00 41.96 40.74 1kra s TYR 59 CO 0.00 0.65 0.17 -0.98 -1.11 0.00 0.00 175.55 174.28 1kra s ARG 60 N -3.34 1.34 0.27 -0.62 1.70 -0.27 -1.60 118.95 116.43 1kra s ARG 60 Ca 0.28 -1.72 -0.29 0.00 -0.47 0.00 0.00 55.73 53.53 1kra s ARG 60 Cb -0.06 0.29 -0.10 0.00 -0.57 0.00 0.00 34.95 34.51 1kra s ARG 60 CO 0.15 -0.46 1.29 -0.51 -1.08 0.00 0.00 175.30 174.69 1kra s LEU 61 N -3.21 4.44 -1.00 -1.89 1.43 -1.23 -0.38 118.68 116.84 1kra s LEU 61 Ca 0.39 2.53 -0.06 0.00 -1.03 0.00 0.00 54.13 55.96 1kra s LEU 61 Cb 0.06 -3.63 0.01 0.00 0.03 0.00 0.00 46.19 42.66 1kra s LEU 61 CO 0.16 -0.49 2.76 -3.20 0.23 0.00 0.00 176.35 175.81 1kra n ASN 62 N 1.62 7.45 -4.47 2.29 2.85 -0.05 -4.68 115.26 120.26 1kra n ASN 62 Ca 0.03 -2.95 -0.25 0.00 -0.11 0.00 0.00 54.58 51.29 1kra n ASN 62 Cb 0.42 -1.38 -0.10 0.00 1.24 0.00 0.00 39.78 39.96 1kra n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1kra s ILE 63 N -0.46 2.55 0.28 -1.44 -4.36 -1.26 -4.99 121.20 111.52 1kra s ILE 63 Ca 0.60 -2.18 -0.30 0.00 -0.26 0.00 0.00 60.65 58.52 1kra s ILE 63 Cb 0.25 -2.29 -0.13 0.00 1.25 0.00 0.00 42.46 41.53 1kra s ILE 63 CO -0.11 -0.27 1.26 -0.81 0.24 0.00 0.00 174.94 175.26 1kra n PRO 64 N -0.26 1.84 -1.58 0.37 -0.04 -1.26 -4.84 135.00 129.23 1kra n PRO 64 Ca -0.08 0.65 -0.45 0.00 -0.04 0.00 0.00 63.50 63.57 1kra n PRO 64 Cb 0.58 -2.21 -0.02 0.00 -0.04 0.00 0.00 33.50 31.81 1kra n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1kra n ALA 65 N 1.00 -0.37 0.00 0.55 0.00 -1.26 -1.69 120.51 118.74 1kra n ALA 65 Ca 0.09 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.94 1kra n ALA 65 Cb 0.32 -2.02 0.00 0.00 0.00 0.00 0.00 19.45 17.76 1kra n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1kra n GLY 66 N 1.43 2.99 3.96 0.00 0.00 -1.26 -5.04 105.19 107.26 1kra n GLY 66 Ca 0.11 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.87 1kra n GLY 66 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1kra n THR 67 N -2.00 0.00 -3.80 2.61 -2.24 -0.68 -4.86 114.28 103.30 1kra n THR 67 Ca 0.00 -1.41 -0.09 0.00 -2.27 0.00 0.00 64.05 60.28 1kra n THR 67 Cb 0.00 -1.08 -0.07 0.00 -2.10 0.00 0.00 70.33 67.08 1kra n THR 67 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kra s ALA 68 N -3.44 -0.40 -0.13 6.98 0.00 -1.26 -2.29 121.76 121.21 1kra s ALA 68 Ca 0.71 -0.47 0.01 0.00 0.00 0.00 0.00 51.96 52.20 1kra s ALA 68 Cb -0.03 0.53 -0.01 0.00 0.00 0.00 0.00 23.12 23.61 1kra s ALA 68 CO 0.48 -0.54 -0.16 0.08 0.00 0.00 0.00 175.76 175.62 1kra s VAL 69 N -3.83 2.73 0.03 0.00 1.01 -0.74 -4.98 120.40 114.62 1kra s VAL 69 Ca 0.04 -0.77 0.01 0.00 0.00 0.00 0.00 61.98 61.26 1kra s VAL 69 Cb 0.04 -2.13 -0.04 0.00 0.00 0.00 0.00 36.38 34.26 1kra s VAL 69 CO -0.11 0.53 0.07 -0.60 0.00 0.00 0.00 175.10 174.99 1kra s ARG 70 N 0.43 2.96 -0.15 2.72 3.52 -1.26 -1.30 118.95 125.87 1kra s ARG 70 Ca -0.12 -0.59 -0.01 0.00 -0.13 0.00 0.00 55.73 54.88 1kra s ARG 70 Cb -0.16 -2.78 0.04 0.00 -1.56 0.00 0.00 34.95 30.49 1kra s ARG 70 CO 0.05 0.61 -0.02 -0.06 -0.81 0.00 0.00 175.30 175.08 1kra s PHE 71 N -1.26 1.28 0.74 5.12 0.40 -0.00 -5.01 117.98 119.25 1kra s PHE 71 Ca 0.25 -0.80 -0.11 0.00 -0.60 0.00 0.00 56.93 55.67 1kra s PHE 71 Cb -0.12 -1.12 0.04 0.00 0.51 0.00 0.00 43.02 42.33 1kra s PHE 71 CO 0.17 -0.55 1.09 -1.21 0.70 0.00 0.00 175.22 175.42 1kra s GLU 72 N 1.77 2.57 0.21 0.44 0.41 -1.26 -1.87 118.70 120.97 1kra s GLU 72 Ca 0.01 0.60 -0.32 0.00 -0.41 0.00 0.00 54.97 54.86 1kra s GLU 72 Cb -0.15 -1.98 -0.13 0.00 -1.78 0.00 0.00 34.13 30.09 1kra s GLU 72 CO -0.07 -1.27 1.56 -2.30 -0.49 0.00 0.00 175.26 172.68 1kra n PRO 73 N -3.19 2.32 -0.79 0.39 -0.02 -1.26 -1.40 135.00 131.04 1kra n PRO 73 Ca 0.07 0.83 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 1kra n PRO 73 Cb 0.56 -2.58 0.00 0.00 -0.02 0.00 0.00 33.50 31.46 1kra n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1kra n GLY 74 N 2.92 1.35 3.77 -1.23 0.00 0.38 -5.01 105.19 107.38 1kra n GLY 74 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 1kra n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1kra s GLN 75 N -0.02 4.20 -0.07 1.61 0.74 -0.49 -4.67 119.66 120.96 1kra s GLN 75 Ca 0.00 1.84 0.04 0.00 0.05 0.00 0.00 55.36 57.28 1kra s GLN 75 Cb 0.00 -2.79 0.00 0.00 1.10 0.00 0.00 33.01 31.32 1kra s GLN 75 CO 0.00 -0.19 -0.18 0.21 -0.55 0.00 0.00 175.29 174.58 1kra s LYS 76 N -2.12 2.20 -0.14 1.67 2.20 -1.26 0.37 119.74 122.67 1kra s LYS 76 Ca 0.54 -0.65 -0.29 0.00 -0.36 0.00 0.00 55.97 55.21 1kra s LYS 76 Cb -0.31 -1.78 0.08 0.00 -1.51 0.00 0.00 37.83 34.31 1kra s LYS 76 CO 0.39 0.16 0.74 -0.98 -0.36 0.00 0.00 175.35 175.30 1kra s ARG 77 N 0.33 0.93 -0.11 4.03 1.70 0.06 -4.99 118.95 120.89 1kra s ARG 77 Ca -0.12 0.50 -0.17 0.00 -0.47 0.00 0.00 55.73 55.47 1kra s ARG 77 Cb -0.15 0.44 -0.04 0.00 -0.57 0.00 0.00 34.95 34.63 1kra s ARG 77 CO 0.05 -0.23 0.43 -2.00 -1.08 0.00 0.00 175.30 172.47 1kra s GLU 78 N -0.62 4.27 0.29 3.89 2.12 -1.26 -0.71 118.70 126.69 1kra s GLU 78 Ca -0.06 0.38 0.10 0.00 0.36 0.00 0.00 54.97 55.74 1kra s GLU 78 Cb -0.02 -3.41 -0.05 0.00 0.26 0.00 0.00 34.13 30.91 1kra s GLU 78 CO 0.06 0.24 -0.15 0.14 -0.54 0.00 0.00 175.26 175.01 1kra s VAL 79 N 0.38 2.20 -0.12 3.70 -7.23 -0.19 -4.95 120.40 114.20 1kra s VAL 79 Ca 0.24 -2.29 -0.02 0.00 -1.81 0.00 0.00 61.98 58.10 1kra s VAL 79 Cb -0.15 -2.38 -0.03 0.00 0.56 0.00 0.00 36.38 34.39 1kra s VAL 79 CO 0.09 -0.36 -0.06 -0.70 -0.31 0.00 0.00 175.10 173.76 1kra s GLU 80 N -3.58 3.27 0.27 4.82 2.12 -1.26 -1.65 118.70 122.68 1kra s GLU 80 Ca 0.29 -0.54 0.08 0.00 0.36 0.00 0.00 54.97 55.16 1kra s GLU 80 Cb -0.01 -2.76 -0.04 0.00 0.26 0.00 0.00 34.13 31.58 1kra s GLU 80 CO 0.14 0.42 0.12 -0.51 -0.54 0.00 0.00 175.26 174.89 1kra s LEU 81 N -0.13 3.52 -0.01 2.70 1.02 0.42 -0.87 118.68 125.33 1kra s LEU 81 Ca 0.02 -0.46 -0.01 0.00 0.02 0.00 0.00 54.13 53.70 1kra s LEU 81 Cb -0.13 -2.05 0.01 0.00 0.02 0.00 0.00 46.19 44.04 1kra s LEU 81 CO 0.03 -0.07 0.02 0.54 0.02 0.00 0.00 176.35 176.89 1kra s VAL 82 N -2.24 -0.01 0.30 -1.59 0.11 0.49 -1.84 120.40 115.61 1kra s VAL 82 Ca 0.33 0.03 -0.29 0.00 -2.93 0.00 0.00 61.98 59.12 1kra s VAL 82 Cb -0.07 -0.05 -0.10 0.00 -1.53 0.00 0.00 36.38 34.64 1kra s VAL 82 CO 0.23 0.01 1.25 0.00 -3.33 0.00 0.00 175.10 173.26 1kra s ALA 83 N 0.17 3.48 0.56 1.54 0.00 0.11 -1.11 121.76 126.50 1kra s ALA 83 Ca -0.01 1.14 -0.21 0.00 0.00 0.00 0.00 51.96 52.88 1kra s ALA 83 Cb -0.02 -3.44 -0.04 0.00 0.00 0.00 0.00 23.12 19.62 1kra s ALA 83 CO -0.00 -0.49 1.26 -0.06 0.00 0.00 0.00 175.76 176.46 1kra s PHE 84 N -0.94 2.41 0.00 0.00 0.08 0.64 -4.85 117.98 115.32 1kra s PHE 84 Ca 0.49 1.47 0.00 0.00 0.12 0.00 0.00 56.93 59.01 1kra s PHE 84 Cb -0.37 -3.60 0.00 0.00 -0.57 0.00 0.00 43.02 38.48 1kra s PHE 84 CO 0.47 -2.40 0.00 0.00 -0.10 0.00 0.00 175.22 173.19 1kra n ALA 85 N -1.22 0.00 -1.00 5.36 0.00 -1.26 -4.75 120.51 117.65 1kra n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1kra n ALA 85 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.93 1kra n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1kra n GLY 86 N 5.00 4.38 0.04 0.00 0.00 -1.26 -0.67 105.19 112.69 1kra n GLY 86 Ca 0.00 0.15 0.12 0.00 0.00 0.00 0.00 46.02 46.28 1kra n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1kra n HIS 87 N 14.00 0.00 -3.44 1.61 8.25 -1.26 -4.94 115.22 129.44 1kra n HIS 87 Ca 0.00 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.21 1kra n HIS 87 Cb 0.00 -0.17 0.04 0.00 1.12 0.00 0.00 29.99 30.98 1kra n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1kra n ARG 88 N -1.36 -5.80 -4.55 -0.41 1.74 0.16 -4.82 116.66 101.62 1kra n ARG 88 Ca 0.06 0.76 -0.33 0.00 -0.77 0.00 0.00 57.85 57.57 1kra n ARG 88 Cb 0.34 -5.67 -0.13 0.00 -1.02 0.00 0.00 32.46 25.98 1kra n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1kra s ALA 89 N -3.22 2.87 -0.17 7.54 0.00 -1.26 -1.35 121.76 126.18 1kra s ALA 89 Ca 0.48 -0.85 -0.01 0.00 0.00 0.00 0.00 51.96 51.59 1kra s ALA 89 Cb -0.23 -1.41 -0.01 0.00 0.00 0.00 0.00 23.12 21.47 1kra s ALA 89 CO 0.60 0.25 -0.11 0.08 0.00 0.00 0.00 175.76 176.58 1kra s VAL 90 N 0.28 3.05 -0.06 0.00 1.01 -0.01 -4.93 120.40 119.75 1kra s VAL 90 Ca -0.06 -0.64 0.01 0.00 0.00 0.00 0.00 61.98 61.30 1kra s VAL 90 Cb -0.15 -2.32 0.02 0.00 0.00 0.00 0.00 36.38 33.94 1kra s VAL 90 CO 0.04 0.49 -0.05 -0.36 0.00 0.00 0.00 175.10 175.22 1kra s PHE 91 N 0.84 0.89 0.00 5.22 0.08 -1.26 -0.61 117.98 123.15 1kra s PHE 91 Ca -0.03 -0.29 0.00 0.00 0.12 0.00 0.00 56.93 56.73 1kra s PHE 91 Cb -0.15 -0.78 0.00 0.00 -0.57 0.00 0.00 43.02 41.52 1kra s PHE 91 CO 0.00 -0.25 0.00 0.41 -0.10 0.00 0.00 175.22 175.29 1kra n GLY 92 N 4.23 0.21 7.00 4.36 0.00 -1.26 -5.00 105.19 114.73 1kra n GLY 92 Ca -0.21 -1.95 0.00 0.00 0.00 0.00 0.00 46.02 43.86 1kra n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1kra n PHE 93 N 0.00 0.00 0.78 1.61 3.72 -1.26 -0.75 117.46 121.56 1kra n PHE 93 Ca 0.00 0.00 0.11 0.00 -0.05 0.00 0.00 57.45 57.51 1kra n PHE 93 Cb 0.00 0.00 0.28 0.00 -0.94 0.00 0.00 39.48 38.82 1kra n PHE 93 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1kra n ARG 94 N 13.45 2.13 -2.61 -1.08 1.74 -1.26 -4.95 116.66 124.08 1kra n ARG 94 Ca 0.00 -1.70 -0.09 0.00 -0.77 0.00 0.00 57.85 55.29 1kra n ARG 94 Cb 0.00 -1.45 0.02 0.00 -1.02 0.00 0.00 32.46 30.00 1kra n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1kra n GLY 95 N 1.32 0.23 0.10 -0.13 0.00 0.07 -4.98 105.19 101.79 1kra n GLY 95 Ca 0.18 -0.41 -0.12 0.00 0.00 0.00 0.00 46.02 45.67 1kra n GLY 95 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1kra n GLU 96 N -2.07 0.67 -0.02 1.61 1.02 -1.26 -4.74 120.64 115.85 1kra n GLU 96 Ca -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 57.16 57.35 1kra n GLU 96 Cb 0.54 -1.75 -0.01 0.00 -0.02 0.00 0.00 31.44 30.21 1kra n GLU 96 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 1kra n VAL 97 N -3.13 0.34 -3.43 2.62 3.14 -1.26 -5.02 118.33 111.58 1kra n VAL 97 Ca -0.22 0.37 -0.18 0.00 -2.96 0.00 0.00 64.34 61.35 1kra n VAL 97 Cb 1.06 -1.62 0.08 0.00 -1.06 0.00 0.00 33.84 32.30 1kra n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1kra n MET 98 N -2.92 -6.76 -3.69 1.45 2.81 -0.12 -4.93 117.12 102.95 1kra n MET 98 Ca -0.03 0.82 0.00 0.00 -1.81 0.00 0.00 57.70 56.68 1kra n MET 98 Cb 0.10 -5.76 0.00 0.00 -0.71 0.00 0.00 33.22 26.85 1kra n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1kra n GLY 99 N -1.35 -1.33 3.76 3.03 0.00 0.22 -4.94 105.19 104.59 1kra n GLY 99 Ca -0.20 -1.10 -0.41 0.00 0.00 0.00 0.00 46.02 44.31 1kra n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1kra s PRO 100 N -1.39 4.36 0.00 1.61 0.04 -1.26 -0.83 135.00 137.53 1kra s PRO 100 Ca 0.00 2.18 0.00 0.00 0.04 0.00 0.00 61.00 63.22 1kra s PRO 100 Cb 0.00 -3.11 0.00 0.00 0.04 0.00 0.00 34.50 31.43 1kra s PRO 100 CO 0.00 -0.23 0.00 -0.11 0.04 0.00 0.00 177.00 176.70