#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 s SER 2 N 0.00 5.34 -0.46 1.61 0.15 -1.26 -5.03 113.70 114.05 1x44 s SER 2 Ca 0.00 -1.28 -0.41 0.00 0.70 0.00 0.00 55.95 54.96 1x44 s SER 2 Cb 0.00 -1.88 -0.18 0.00 -1.71 0.00 0.00 66.02 62.26 1x44 s SER 2 CO 0.00 -0.38 1.95 -1.20 1.20 0.00 0.00 173.24 174.82 1x44 n SER 3 N 4.80 0.71 -3.96 5.45 7.64 -1.26 -4.90 113.62 122.10 1x44 n SER 3 Ca -0.11 0.65 -0.19 0.00 1.01 0.00 0.00 58.87 60.23 1x44 n SER 3 Cb 0.44 -0.83 -0.15 0.00 -1.01 0.00 0.00 64.21 62.66 1x44 n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1x44 s GLY 4 N 5.42 0.43 -0.38 0.23 0.00 -1.26 -5.11 107.32 106.65 1x44 s GLY 4 Ca 1.10 -0.21 -0.29 0.00 0.00 0.00 0.00 44.72 45.32 1x44 s GLY 4 CO 0.62 0.05 1.17 -0.56 0.00 0.00 0.00 173.10 174.37 1x44 s SER 5 N 0.33 6.72 0.12 1.64 0.01 -1.26 -4.97 113.70 116.29 1x44 s SER 5 Ca -0.04 0.84 -0.35 0.00 1.31 0.00 0.00 55.95 57.71 1x44 s SER 5 Cb -0.09 -2.54 -0.16 0.00 0.21 0.00 0.00 66.02 63.44 1x44 s SER 5 CO 0.00 -1.11 1.30 -1.54 0.41 0.00 0.00 173.24 172.31 1x44 n SER 6 N 7.54 1.64 0.00 2.44 3.41 -1.26 -4.86 113.62 122.54 1x44 n SER 6 Ca 0.13 1.12 0.00 0.00 -0.26 0.00 0.00 58.87 59.86 1x44 n SER 6 Cb 0.48 -1.21 0.00 0.00 -0.26 0.00 0.00 64.21 63.21 1x44 n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x44 n GLY 7 N 2.41 3.72 3.62 5.00 0.00 -1.26 -4.80 105.19 113.88 1x44 n GLY 7 Ca 0.17 -1.37 -0.39 0.00 0.00 0.00 0.00 46.02 44.44 1x44 n GLY 7 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1x44 s ILE 8 N -2.00 5.17 -0.12 -0.61 1.01 -1.26 -4.71 121.20 118.68 1x44 s ILE 8 Ca 0.00 0.64 -0.08 0.00 0.00 0.00 0.00 60.65 61.21 1x44 s ILE 8 Cb 0.00 -3.72 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 1x44 s ILE 8 CO 0.00 0.17 0.15 -0.04 0.00 0.00 0.00 174.94 175.22 1x44 s MET 9 N 1.93 3.49 -0.75 2.79 -1.94 -1.26 -1.65 119.30 121.91 1x44 s MET 9 Ca 0.17 -0.10 -0.26 0.00 -1.71 0.00 0.00 55.69 53.78 1x44 s MET 9 Cb -0.15 -3.20 0.04 0.00 2.01 0.00 0.00 34.83 33.52 1x44 s MET 9 CO 0.09 0.76 1.24 0.08 -0.01 0.00 0.00 175.02 177.18 1x44 s VAL 10 N -0.98 3.85 0.07 -6.03 1.01 -1.26 0.49 120.40 117.55 1x44 s VAL 10 Ca 0.15 0.16 -0.21 0.00 0.00 0.00 0.00 61.98 62.09 1x44 s VAL 10 Cb -0.12 -4.89 -0.11 0.00 0.00 0.00 0.00 36.38 31.26 1x44 s VAL 10 CO 0.04 -1.80 1.57 0.71 0.00 0.00 0.00 175.10 175.62 1x44 h THR 11 N 6.08 1.20 -3.35 3.92 1.35 -1.68 -3.38 112.91 117.05 1x44 h THR 11 Ca -0.23 -0.62 -0.73 0.00 -0.55 0.00 0.00 66.41 64.27 1x44 h THR 11 Cb 1.05 1.30 -0.29 0.00 -1.73 0.00 0.00 68.15 68.48 1x44 h THR 11 CO 1.27 0.19 -0.32 -0.75 -0.25 0.00 0.00 175.52 175.67 1x44 s LYS 12 N -5.32 2.67 0.72 4.72 2.20 -1.14 -4.98 119.74 118.61 1x44 s LYS 12 Ca -0.14 -1.90 -0.14 0.00 -0.36 0.00 0.00 55.97 53.43 1x44 s LYS 12 Cb 0.06 -4.01 0.04 0.00 -1.51 0.00 0.00 37.83 32.41 1x44 s LYS 12 CO 0.71 -1.22 1.14 -0.65 -0.36 0.00 0.00 175.35 174.97 1x44 s GLN 13 N 1.13 2.32 0.58 4.03 -1.52 -1.26 -3.23 119.66 121.72 1x44 s GLN 13 Ca 0.08 1.51 -0.19 0.00 -1.95 0.00 0.00 55.36 54.80 1x44 s GLN 13 Cb -0.24 -1.88 -0.04 0.00 -0.22 0.00 0.00 33.01 30.63 1x44 s GLN 13 CO -0.01 -1.64 1.22 -0.51 -0.25 0.00 0.00 175.29 174.10 1x44 s LEU 14 N -5.27 3.70 -0.02 2.90 1.43 -1.26 -4.96 118.68 115.19 1x44 s LEU 14 Ca 0.69 2.43 0.07 0.00 -1.03 0.00 0.00 54.13 56.29 1x44 s LEU 14 Cb -0.23 -4.55 -0.02 0.00 0.03 0.00 0.00 46.19 41.42 1x44 s LEU 14 CO 0.46 -1.57 -0.24 -1.83 0.23 0.00 0.00 176.35 173.39 1x44 s GLU 15 N -3.26 2.01 0.06 1.70 -1.05 -1.26 -4.80 118.70 112.10 1x44 s GLU 15 Ca 0.76 -0.87 -0.38 0.00 -0.15 0.00 0.00 54.97 54.34 1x44 s GLU 15 Cb -0.31 -1.93 -0.17 0.00 -0.44 0.00 0.00 34.13 31.27 1x44 s GLU 15 CO 0.35 0.52 1.29 -3.47 0.95 0.00 0.00 175.26 174.89 1x44 n ASP 16 N 2.51 1.29 -4.10 0.83 2.03 -1.26 -4.73 116.55 113.11 1x44 n ASP 16 Ca -0.16 1.13 -0.29 0.00 0.52 0.00 0.00 54.79 55.99 1x44 n ASP 16 Cb 0.52 -1.13 -0.17 0.00 -0.72 0.00 0.00 41.12 39.62 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1x44 s THR 17 N 0.41 1.60 -0.38 5.18 2.01 -0.67 -4.98 115.64 118.81 1x44 s THR 17 Ca 0.86 -0.73 -0.05 0.00 0.31 0.00 0.00 61.69 62.08 1x44 s THR 17 Cb -1.03 -1.42 0.08 0.00 0.01 0.00 0.00 72.50 70.14 1x44 s THR 17 CO 0.49 0.46 0.16 -0.89 -0.69 0.00 0.00 174.62 174.15 1x44 s THR 18 N 0.67 3.53 0.55 -0.82 2.01 -1.26 -1.52 115.64 118.80 1x44 s THR 18 Ca -0.13 -1.62 0.05 0.00 0.31 0.00 0.00 61.69 60.30 1x44 s THR 18 Cb -0.16 -3.21 0.05 0.00 0.01 0.00 0.00 72.50 69.19 1x44 s THR 18 CO 0.03 -0.45 0.41 0.00 -0.69 0.00 0.00 174.62 173.93 1x44 n ALA 19 N 4.71 0.85 -2.29 7.40 0.00 0.06 -4.97 120.51 126.27 1x44 n ALA 19 Ca -0.08 -2.19 -0.23 0.00 0.00 0.00 0.00 53.44 50.93 1x44 n ALA 19 Cb 0.43 0.90 -0.01 0.00 0.00 0.00 0.00 19.45 20.77 1x44 n ALA 19 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.50 178.21 1x44 s TYR 20 N -2.72 2.06 -0.25 0.00 2.02 -1.26 -1.90 117.35 115.32 1x44 s TYR 20 Ca 0.31 -0.68 -0.29 0.00 -0.37 0.00 0.00 57.07 56.04 1x44 s TYR 20 Cb -0.02 -2.05 -0.01 0.00 -0.40 0.00 0.00 41.96 39.47 1x44 s TYR 20 CO 0.20 -0.39 1.39 0.00 -1.57 0.00 0.00 175.55 175.18 1x44 n GLY 22 N 4.27 3.04 3.44 0.00 0.00 0.86 -4.91 105.19 111.90 1x44 n GLY 22 Ca 0.16 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.88 1x44 n GLY 22 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1x44 n GLU 23 N -0.34 -1.96 -3.70 1.61 -0.58 -1.14 -3.43 120.64 111.10 1x44 n GLU 23 Ca 0.00 -0.54 -0.36 0.00 -0.42 0.00 0.00 57.16 55.84 1x44 n GLU 23 Cb 0.00 -2.06 -0.09 0.00 -0.57 0.00 0.00 31.44 28.73 1x44 n GLU 23 CO 0.00 0.00 0.00 0.50 -0.48 0.00 0.00 177.13 177.15 1x44 s ARG 24 N -4.15 4.14 -0.09 3.49 3.52 -1.26 0.24 118.95 124.84 1x44 s ARG 24 Ca 0.65 -0.23 -0.06 0.00 -0.13 0.00 0.00 55.73 55.96 1x44 s ARG 24 Cb -0.22 -3.47 -0.04 0.00 -1.56 0.00 0.00 34.95 29.66 1x44 s ARG 24 CO 0.65 0.19 0.14 0.08 -0.81 0.00 0.00 175.30 175.55 1x44 s VAL 25 N 0.67 5.41 -0.25 7.11 1.01 -1.07 -4.93 120.40 128.35 1x44 s VAL 25 Ca 0.08 0.09 -0.02 0.00 0.00 0.00 0.00 61.98 62.13 1x44 s VAL 25 Cb -0.12 -3.40 0.08 0.00 0.00 0.00 0.00 36.38 32.94 1x44 s VAL 25 CO 0.01 0.55 0.06 -1.61 0.00 0.00 0.00 175.10 174.11 1x44 s GLU 26 N -1.24 0.67 -0.42 2.72 2.02 -1.26 -0.46 118.70 120.73 1x44 s GLU 26 Ca 0.18 -0.69 -0.19 0.00 0.02 0.00 0.00 54.97 54.29 1x44 s GLU 26 Cb -0.12 -1.99 0.02 0.00 0.10 0.00 0.00 34.13 32.14 1x44 s GLU 26 CO 0.07 -0.80 0.52 -0.51 0.02 0.00 0.00 175.26 174.56 1x44 s LEU 27 N 1.78 4.68 0.02 1.80 1.43 -0.30 -4.90 118.68 123.19 1x44 s LEU 27 Ca 0.04 -0.49 -0.01 0.00 -1.03 0.00 0.00 54.13 52.63 1x44 s LEU 27 Cb -0.17 -2.53 -0.04 0.00 0.03 0.00 0.00 46.19 43.48 1x44 s LEU 27 CO -0.17 -0.64 0.18 -0.70 0.23 0.00 0.00 176.35 175.24 1x44 s GLU 28 N 2.41 3.38 0.23 1.70 2.12 -1.26 -0.31 118.70 126.97 1x44 s GLU 28 Ca 0.17 -0.39 -0.22 0.00 0.36 0.00 0.00 54.97 54.89 1x44 s GLU 28 Cb -0.16 -3.04 0.04 0.00 0.26 0.00 0.00 34.13 31.23 1x44 s GLU 28 CO 0.16 0.65 0.66 0.00 -0.54 0.00 0.00 175.26 176.18 1x44 s GLU 30 N -3.85 0.98 0.40 0.00 2.02 -1.20 -0.28 118.70 116.78 1x44 s GLU 30 Ca 0.07 -1.28 0.02 0.00 0.02 0.00 0.00 54.97 53.80 1x44 s GLU 30 Cb -0.04 -0.70 -0.01 0.00 0.10 0.00 0.00 34.13 33.48 1x44 s GLU 30 CO -0.02 0.11 0.07 1.33 0.02 0.00 0.00 175.26 176.78 1x44 n VAL 31 N 0.32 0.00 0.07 2.63 0.24 -0.90 -2.33 118.33 118.37 1x44 n VAL 31 Ca -0.14 -2.12 -0.13 0.00 -2.04 0.00 0.00 64.34 59.92 1x44 n VAL 31 Cb 0.58 0.62 -0.13 0.00 -1.47 0.00 0.00 33.84 33.44 1x44 n VAL 31 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 1x44 h SER 32 N 1.29 0.25 -0.78 -1.34 4.64 -0.29 -3.40 113.55 113.91 1x44 h SER 32 Ca -0.32 -0.28 -0.49 0.00 -0.47 0.00 0.00 61.79 60.22 1x44 h SER 32 Cb 1.10 -0.08 0.03 0.00 -0.31 0.00 0.00 62.40 63.14 1x44 h SER 32 CO 0.52 1.23 -0.08 -1.61 -0.87 0.00 0.00 176.83 176.01 1x44 s GLU 33 N -2.66 2.27 0.33 4.77 0.41 -1.26 -4.98 118.70 117.57 1x44 s GLU 33 Ca -0.03 -1.65 0.09 0.00 -0.41 0.00 0.00 54.97 52.96 1x44 s GLU 33 Cb 0.08 -2.64 -0.04 0.00 -1.78 0.00 0.00 34.13 29.75 1x44 s GLU 33 CO 0.85 -0.91 0.10 0.16 -0.49 0.00 0.00 175.26 174.98 1x44 s ASP 34 N -4.69 4.60 -1.25 -0.19 1.47 -1.26 -4.67 116.67 110.68 1x44 s ASP 34 Ca 0.62 -0.78 -0.07 0.00 1.18 0.00 0.00 52.55 53.51 1x44 s ASP 34 Cb -0.05 -0.73 0.07 0.00 -0.34 0.00 0.00 42.92 41.86 1x44 s ASP 34 CO 0.39 -0.24 0.16 0.47 0.68 0.00 0.00 175.17 176.64 1x44 n ASP 35 N -1.08 -0.05 -4.51 2.11 9.92 0.92 -4.88 116.55 118.98 1x44 n ASP 35 Ca -0.04 -0.95 -0.26 0.00 -0.53 0.00 0.00 54.79 53.01 1x44 n ASP 35 Cb 0.61 -1.19 0.13 0.00 -0.64 0.00 0.00 41.12 40.03 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1x44 s ALA 36 N -3.54 3.06 -0.46 2.24 0.00 -1.26 -5.07 121.76 116.72 1x44 s ALA 36 Ca 0.23 -1.40 0.02 0.00 0.00 0.00 0.00 51.96 50.81 1x44 s ALA 36 Cb -0.13 -2.39 0.14 0.00 0.00 0.00 0.00 23.12 20.73 1x44 s ALA 36 CO 0.76 -1.80 0.26 1.21 0.00 0.00 0.00 175.76 176.19 1x44 s ASN 37 N -4.76 3.63 0.68 0.00 3.84 -1.26 -4.97 114.94 112.11 1x44 s ASN 37 Ca 0.68 -2.76 -0.11 0.00 0.21 0.00 0.00 52.86 50.89 1x44 s ASN 37 Cb -0.06 -1.07 -0.00 0.00 -0.55 0.00 0.00 41.25 39.57 1x44 s ASN 37 CO 0.48 -0.25 1.06 0.68 -2.79 0.00 0.00 177.10 176.28 1x44 s VAL 38 N 0.18 4.08 -0.26 -5.21 -7.23 -1.26 -4.83 120.40 105.87 1x44 s VAL 38 Ca 0.19 0.68 0.02 0.00 -1.81 0.00 0.00 61.98 61.05 1x44 s VAL 38 Cb -0.21 -3.53 0.05 0.00 0.56 0.00 0.00 36.38 33.24 1x44 s VAL 38 CO -0.02 -0.88 -0.10 -0.54 -0.31 0.00 0.00 175.10 173.25 1x44 s LYS 39 N -5.14 2.42 0.01 4.82 1.02 0.32 -4.92 119.74 118.26 1x44 s LYS 39 Ca 0.57 -1.24 -0.23 0.00 0.02 0.00 0.00 55.97 55.10 1x44 s LYS 39 Cb -0.13 -2.91 -0.05 0.00 -0.52 0.00 0.00 37.83 34.23 1x44 s LYS 39 CO 0.54 -0.52 0.69 -1.58 -0.92 0.00 0.00 175.35 173.56 1x44 s TRP 40 N 1.17 3.69 -0.04 3.18 0.52 -1.26 0.87 118.94 127.06 1x44 s TRP 40 Ca -0.06 1.33 0.04 0.00 0.02 0.00 0.00 56.10 57.43 1x44 s TRP 40 Cb -0.19 -2.74 -0.00 0.00 -1.15 0.00 0.00 33.47 29.39 1x44 s TRP 40 CO -0.05 0.27 -0.14 -0.06 0.02 0.00 0.00 176.95 176.98 1x44 s PHE 41 N 0.05 1.47 -0.54 -1.98 0.40 0.16 -1.97 117.98 115.58 1x44 s PHE 41 Ca 0.35 -0.41 -0.12 0.00 -0.60 0.00 0.00 56.93 56.15 1x44 s PHE 41 Cb -0.19 -1.01 0.13 0.00 0.51 0.00 0.00 43.02 42.47 1x44 s PHE 41 CO 0.20 -0.15 0.46 0.21 0.70 0.00 0.00 175.22 176.64 1x44 s LYS 42 N 0.11 2.81 -1.05 0.44 2.20 0.25 -0.99 119.74 123.52 1x44 s LYS 42 Ca -0.04 -1.83 0.00 0.00 -0.36 0.00 0.00 55.97 53.74 1x44 s LYS 42 Cb -0.11 -4.13 0.00 0.00 -1.51 0.00 0.00 37.83 32.08 1x44 s LYS 42 CO 0.02 -1.26 0.00 0.09 -0.36 0.00 0.00 175.35 173.83 1x44 n ASN 43 N 4.93 -3.88 0.00 1.43 4.13 -0.88 -2.53 115.26 118.45 1x44 n ASN 43 Ca -0.08 0.02 0.00 0.00 1.68 0.00 0.00 54.58 56.20 1x44 n ASN 43 Cb 0.41 -3.04 0.00 0.00 -1.54 0.00 0.00 39.78 35.61 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1x44 n GLY 44 N -1.06 3.02 3.78 7.41 0.00 -1.26 -5.06 105.19 112.03 1x44 n GLY 44 Ca -0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.50 1x44 n GLY 44 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 45 N -0.46 4.58 -0.09 1.61 8.01 -1.05 -4.98 118.70 126.32 1x44 s GLU 45 Ca 0.00 1.26 -0.27 0.00 0.01 0.00 0.00 54.97 55.97 1x44 s GLU 45 Cb 0.00 -2.98 -0.02 0.00 -4.31 0.00 0.00 34.13 26.81 1x44 s GLU 45 CO 0.00 0.39 0.86 -2.00 0.01 0.00 0.00 175.26 174.53 1x44 s GLU 46 N -1.72 4.42 0.14 1.61 2.12 -1.26 0.84 118.70 124.85 1x44 s GLU 46 Ca 0.45 1.15 -0.27 0.00 0.36 0.00 0.00 54.97 56.65 1x44 s GLU 46 Cb -0.20 -3.50 -0.07 0.00 0.26 0.00 0.00 34.13 30.61 1x44 s GLU 46 CO 0.25 -0.15 0.85 0.42 -0.54 0.00 0.00 175.26 176.10 1x44 s ILE 47 N 1.47 4.42 -0.50 -3.70 1.01 -0.83 -4.91 121.20 118.16 1x44 s ILE 47 Ca 0.43 1.86 0.04 0.00 0.00 0.00 0.00 60.65 62.98 1x44 s ILE 47 Cb -0.18 -4.22 0.13 0.00 0.01 0.00 0.00 42.46 38.20 1x44 s ILE 47 CO 0.19 0.43 0.25 -0.63 0.00 0.00 0.00 174.94 175.18 1x44 s ILE 48 N -0.63 2.39 0.87 2.92 1.09 -1.26 -4.85 121.20 121.72 1x44 s ILE 48 Ca 0.40 -3.17 -0.15 0.00 -1.10 0.00 0.00 60.65 56.64 1x44 s ILE 48 Cb -0.23 -2.66 0.22 0.00 -1.06 0.00 0.00 42.46 38.72 1x44 s ILE 48 CO 0.28 -0.81 0.77 -0.81 -0.10 0.00 0.00 174.94 174.27 1x44 n PRO 49 N 3.21 -2.53 -2.23 2.79 -0.04 -1.26 -4.94 135.00 130.00 1x44 n PRO 49 Ca 0.05 -1.24 0.00 0.00 -0.04 0.00 0.00 63.50 62.28 1x44 n PRO 49 Cb 0.33 -1.16 0.00 0.00 -0.04 0.00 0.00 33.50 32.63 1x44 n PRO 49 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x44 n GLY 50 N -2.66 -0.18 3.72 0.55 0.00 -1.25 -5.03 105.19 100.33 1x44 n GLY 50 Ca 0.11 -1.51 -0.42 0.00 0.00 0.00 0.00 46.02 44.20 1x44 n GLY 50 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x44 s PRO 51 N -2.00 4.35 -1.23 1.61 0.04 -1.26 -3.11 135.00 133.40 1x44 s PRO 51 Ca 0.00 2.04 -0.07 0.00 0.04 0.00 0.00 61.00 63.01 1x44 s PRO 51 Cb 0.00 -3.25 0.01 0.00 0.04 0.00 0.00 34.50 31.30 1x44 s PRO 51 CO 0.00 -0.38 1.07 1.63 0.04 0.00 0.00 177.00 179.36 1x44 n LYS 52 N 3.66 -7.16 -4.44 4.56 4.76 -1.26 -5.01 118.16 113.28 1x44 n LYS 52 Ca 0.10 0.76 -0.25 0.00 -2.87 0.00 0.00 58.31 56.05 1x44 n LYS 52 Cb 0.43 -5.60 -0.09 0.00 -1.84 0.00 0.00 35.03 27.92 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -1.37 0.00 0.00 177.40 174.91 1x44 s SER 53 N -3.42 3.93 -0.05 4.39 0.01 -1.18 -5.06 113.70 112.31 1x44 s SER 53 Ca 0.47 -1.06 -0.23 0.00 1.31 0.00 0.00 55.95 56.44 1x44 s SER 53 Cb -0.21 -0.44 -0.27 0.00 0.21 0.00 0.00 66.02 65.31 1x44 s SER 53 CO 0.67 -0.16 0.95 0.03 0.41 0.00 0.00 173.24 175.13 1x44 h ARG 54 N 1.97 0.24 -5.90 12.44 3.08 -1.89 -3.45 114.38 120.87 1x44 h ARG 54 Ca -0.42 -0.33 -0.61 0.00 0.07 0.00 0.00 59.98 58.69 1x44 h ARG 54 Cb 1.25 0.11 -0.06 0.00 0.08 0.00 0.00 29.97 31.35 1x44 h ARG 54 CO 0.67 1.09 -0.25 0.71 -1.07 0.00 0.00 179.97 181.12 1x44 s TYR 55 N -2.72 3.67 -0.23 3.04 1.51 -1.26 -2.10 117.35 119.26 1x44 s TYR 55 Ca -0.15 0.89 -0.04 0.00 -1.01 0.00 0.00 57.07 56.76 1x44 s TYR 55 Cb 0.01 -2.27 0.08 0.00 -0.11 0.00 0.00 41.96 39.67 1x44 s TYR 55 CO 0.78 0.59 0.10 1.03 -1.11 0.00 0.00 175.55 176.94 1x44 s ARG 56 N -0.82 0.21 -0.30 -0.62 0.52 -1.06 -3.81 118.95 113.07 1x44 s ARG 56 Ca 0.22 -0.36 -0.28 0.00 -0.52 0.00 0.00 55.73 54.79 1x44 s ARG 56 Cb -0.16 -1.60 0.01 0.00 0.52 0.00 0.00 34.95 33.73 1x44 s ARG 56 CO 0.11 -0.83 1.02 0.42 0.02 0.00 0.00 175.30 176.05 1x44 s ILE 57 N 2.06 4.58 -0.05 1.52 1.01 -1.26 -3.10 121.20 125.97 1x44 s ILE 57 Ca 0.05 1.70 0.06 0.00 0.00 0.00 0.00 60.65 62.46 1x44 s ILE 57 Cb -0.16 -4.36 -0.01 0.00 0.01 0.00 0.00 42.46 37.94 1x44 s ILE 57 CO -0.21 -0.39 -0.22 -0.60 0.00 0.00 0.00 174.94 173.51 1x44 s ARG 58 N 3.47 2.16 -0.11 2.79 3.52 -1.03 -5.02 118.95 124.72 1x44 s ARG 58 Ca 0.43 -0.79 0.00 0.00 -0.13 0.00 0.00 55.73 55.25 1x44 s ARG 58 Cb -0.13 -1.88 -0.02 0.00 -1.56 0.00 0.00 34.95 31.36 1x44 s ARG 58 CO 0.13 0.35 -0.12 0.54 -0.81 0.00 0.00 175.30 175.39 1x44 s VAL 59 N -0.16 3.17 -0.22 7.11 0.11 -1.26 -0.45 120.40 128.71 1x44 s VAL 59 Ca -0.02 -0.64 -0.02 0.00 -2.93 0.00 0.00 61.98 58.38 1x44 s VAL 59 Cb -0.12 -2.31 0.07 0.00 -1.53 0.00 0.00 36.38 32.48 1x44 s VAL 59 CO 0.02 0.54 0.02 -1.61 -3.33 0.00 0.00 175.10 170.75 1x44 s GLU 60 N 0.01 0.93 4.99 1.54 0.41 0.30 -5.01 118.70 121.87 1x44 s GLU 60 Ca -0.03 -0.67 0.00 0.00 -0.41 0.00 0.00 54.97 53.85 1x44 s GLU 60 Cb -0.14 -2.23 0.00 0.00 -1.78 0.00 0.00 34.13 29.98 1x44 s GLU 60 CO 0.04 -0.68 0.00 0.41 -0.49 0.00 0.00 175.26 174.54 1x44 n GLY 61 N 4.92 0.91 0.09 -1.39 0.00 -1.26 -1.07 105.19 107.39 1x44 n GLY 61 Ca -0.09 0.45 0.10 0.00 0.00 0.00 0.00 46.02 46.48 1x44 n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x44 n LYS 62 N 0.00 1.25 -4.00 1.61 5.02 -1.26 -0.05 118.16 120.72 1x44 n LYS 62 Ca 0.00 -2.55 -0.15 0.00 -2.02 0.00 0.00 58.31 53.59 1x44 n LYS 62 Cb 0.00 -1.47 -0.15 0.00 -0.02 0.00 0.00 35.03 33.39 1x44 n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1x44 s LYS 63 N -2.80 0.27 0.23 1.97 -2.85 -0.23 -2.11 119.74 114.22 1x44 s LYS 63 Ca 0.31 -0.04 0.05 0.00 -1.00 0.00 0.00 55.97 55.29 1x44 s LYS 63 Cb 0.27 -0.33 -0.03 0.00 -2.06 0.00 0.00 37.83 35.68 1x44 s LYS 63 CO 0.03 -0.01 0.31 -1.01 0.10 0.00 0.00 175.35 174.77 1x44 s HIS 64 N 0.34 3.39 -0.18 1.78 3.76 0.61 -0.54 115.29 124.44 1x44 s HIS 64 Ca -0.03 -0.02 -0.04 0.00 -0.15 0.00 0.00 55.06 54.82 1x44 s HIS 64 Cb -0.06 -1.55 0.07 0.00 1.11 0.00 0.00 32.58 32.15 1x44 s HIS 64 CO -0.01 0.47 0.15 0.42 -0.85 0.00 0.00 174.74 174.92 1x44 s ILE 65 N -1.97 -0.20 -0.52 0.60 1.09 0.41 -1.24 121.20 119.37 1x44 s ILE 65 Ca 0.34 -0.12 -0.18 0.00 -1.10 0.00 0.00 60.65 59.58 1x44 s ILE 65 Cb -0.09 -0.61 0.07 0.00 -1.06 0.00 0.00 42.46 40.78 1x44 s ILE 65 CO 0.28 -0.23 0.61 -0.22 -0.10 0.00 0.00 174.94 175.27 1x44 s LEU 66 N 2.22 5.21 0.14 2.97 2.96 0.57 -2.48 118.68 130.28 1x44 s LEU 66 Ca 0.04 -1.13 -0.11 0.00 -0.22 0.00 0.00 54.13 52.71 1x44 s LEU 66 Cb -0.16 -2.37 -0.07 0.00 0.50 0.00 0.00 46.19 44.10 1x44 s LEU 66 CO -0.10 -0.91 0.49 -0.51 -1.32 0.00 0.00 176.35 174.00 1x44 s ILE 67 N 2.47 4.97 -0.28 6.68 -1.16 -1.18 -1.15 121.20 131.55 1x44 s ILE 67 Ca 0.12 0.56 -0.01 0.00 -0.51 0.00 0.00 60.65 60.82 1x44 s ILE 67 Cb -0.22 -3.67 0.09 0.00 0.61 0.00 0.00 42.46 39.27 1x44 s ILE 67 CO 0.09 0.17 0.07 -0.63 -2.81 0.00 0.00 174.94 171.83 1x44 s ILE 68 N -1.54 0.93 -0.41 2.00 1.01 0.39 -2.57 121.20 121.00 1x44 s ILE 68 Ca 0.39 -1.26 -0.28 0.00 0.00 0.00 0.00 60.65 59.50 1x44 s ILE 68 Cb -0.14 -1.60 -0.01 0.00 0.01 0.00 0.00 42.46 40.73 1x44 s ILE 68 CO 0.20 -0.53 1.63 -1.61 0.00 0.00 0.00 174.94 174.62 1x44 s GLU 69 N 1.61 3.34 0.00 2.79 2.02 -0.89 -2.59 118.70 124.98 1x44 s GLU 69 Ca 0.06 1.06 0.00 0.00 0.02 0.00 0.00 54.97 56.11 1x44 s GLU 69 Cb -0.17 -4.15 0.00 0.00 0.10 0.00 0.00 34.13 29.91 1x44 s GLU 69 CO -0.20 -1.86 0.00 0.41 0.02 0.00 0.00 175.26 173.64 1x44 n GLY 70 N 5.31 -0.69 3.46 -1.39 0.00 -1.22 -4.87 105.19 105.78 1x44 n GLY 70 Ca 0.19 -0.32 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 1x44 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x44 s ALA 71 N -0.49 3.25 0.38 4.61 0.00 0.14 -4.75 121.76 124.91 1x44 s ALA 71 Ca 0.00 -2.45 0.01 0.00 0.00 0.00 0.00 51.96 49.53 1x44 s ALA 71 Cb 0.00 -4.01 -0.02 0.00 0.00 0.00 0.00 23.12 19.10 1x44 s ALA 71 CO 0.00 -2.94 0.58 0.99 0.00 0.00 0.00 175.76 174.40 1x44 s THR 72 N 3.23 4.53 0.19 0.00 2.01 -1.26 -0.09 115.64 124.24 1x44 s THR 72 Ca 0.30 -0.56 -0.08 0.00 0.31 0.00 0.00 61.69 61.66 1x44 s THR 72 Cb -0.09 -3.65 0.28 0.00 0.01 0.00 0.00 72.50 69.05 1x44 s THR 72 CO -0.03 -0.41 1.10 0.29 -0.69 0.00 0.00 174.62 174.88 1x44 n LYS 73 N -1.88 -0.10 -0.23 4.92 4.01 -1.26 0.21 118.16 123.83 1x44 n LYS 73 Ca -0.02 1.10 0.03 0.00 -0.51 0.00 0.00 58.31 58.92 1x44 n LYS 73 Cb 0.57 -1.64 0.15 0.00 -0.51 0.00 0.00 35.03 33.60 1x44 n LYS 73 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1x44 h ALA 74 N 1.28 0.89 -0.98 7.82 0.00 -1.99 -0.44 119.26 125.84 1x44 h ALA 74 Ca 0.31 0.13 0.31 0.00 0.00 0.00 0.00 54.91 55.66 1x44 h ALA 74 Cb 0.49 0.15 -0.15 0.00 0.00 0.00 0.00 17.79 18.28 1x44 h ALA 74 CO -0.72 -0.27 0.49 0.38 0.00 0.00 0.00 179.25 179.12 1x44 h ASP 75 N 0.34 0.37 -0.17 0.00 3.04 0.21 -3.37 116.42 116.84 1x44 h ASP 75 Ca 0.37 0.20 -0.23 0.00 -3.24 0.00 0.00 57.03 54.13 1x44 h ASP 75 Cb 0.57 0.18 -0.07 0.00 -1.04 0.00 0.00 39.33 38.97 1x44 h ASP 75 CO -0.42 -0.17 1.25 0.00 -2.04 0.00 0.00 179.24 177.86 1x44 n ALA 76 N -2.39 0.79 -2.79 4.15 0.00 -0.18 -4.80 120.51 115.29 1x44 n ALA 76 Ca 0.30 -1.02 -0.10 0.00 0.00 0.00 0.00 53.44 52.63 1x44 n ALA 76 Cb 0.94 -2.75 -0.07 0.00 0.00 0.00 0.00 19.45 17.57 1x44 n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x44 s ALA 77 N 6.35 -0.11 -0.72 0.00 0.00 -1.24 -4.95 121.76 121.09 1x44 s ALA 77 Ca 1.17 -0.81 -0.27 0.00 0.00 0.00 0.00 51.96 52.04 1x44 s ALA 77 Cb -0.58 0.86 0.03 0.00 0.00 0.00 0.00 23.12 23.43 1x44 s ALA 77 CO 0.37 -0.67 1.27 -2.00 0.00 0.00 0.00 175.76 174.74 1x44 s GLU 78 N -3.96 3.23 -0.42 0.00 2.12 -1.26 -3.43 118.70 114.98 1x44 s GLU 78 Ca 0.16 -0.17 -0.24 0.00 0.36 0.00 0.00 54.97 55.08 1x44 s GLU 78 Cb 0.03 -4.16 0.02 0.00 0.26 0.00 0.00 34.13 30.28 1x44 s GLU 78 CO -0.00 -2.10 0.85 0.71 -0.54 0.00 0.00 175.26 174.18 1x44 s TYR 79 N 5.67 3.01 -0.06 5.30 1.51 -1.19 -2.08 117.35 129.52 1x44 s TYR 79 Ca 0.36 0.42 0.05 0.00 -1.01 0.00 0.00 57.07 56.89 1x44 s TYR 79 Cb -0.08 -3.69 -0.01 0.00 -0.11 0.00 0.00 41.96 38.07 1x44 s TYR 79 CO 0.16 -0.93 -0.22 -1.12 -1.11 0.00 0.00 175.55 172.33 1x44 s SER 80 N 2.06 3.31 0.32 2.29 0.01 -0.16 -1.92 113.70 119.61 1x44 s SER 80 Ca 0.34 -0.44 0.06 0.00 1.31 0.00 0.00 55.95 57.22 1x44 s SER 80 Cb -0.12 -0.85 -0.01 0.00 0.21 0.00 0.00 66.02 65.25 1x44 s SER 80 CO 0.22 0.26 0.45 0.68 0.41 0.00 0.00 173.24 175.26 1x44 s VAL 81 N -0.27 4.40 -0.09 3.43 -7.23 0.20 0.40 120.40 121.25 1x44 s VAL 81 Ca -0.00 -0.95 -0.04 0.00 -1.81 0.00 0.00 61.98 59.18 1x44 s VAL 81 Cb -0.13 -3.54 0.05 0.00 0.56 0.00 0.00 36.38 33.32 1x44 s VAL 81 CO 0.03 -0.22 0.18 -0.32 -0.31 0.00 0.00 175.10 174.46 1x44 s MET 82 N -4.15 0.05 0.50 4.82 1.75 0.25 -2.62 119.30 119.91 1x44 s MET 82 Ca 0.42 0.60 0.05 0.00 -1.25 0.00 0.00 55.69 55.51 1x44 s MET 82 Cb -0.09 -0.23 0.00 0.00 2.84 0.00 0.00 34.83 37.35 1x44 s MET 82 CO 0.31 -0.30 0.25 0.95 -0.65 0.00 0.00 175.02 175.57 1x44 s THR 83 N 2.30 1.72 0.42 10.11 -4.23 0.61 -0.52 115.64 126.05 1x44 s THR 83 Ca 0.03 -1.67 0.23 0.00 -1.18 0.00 0.00 61.69 59.09 1x44 s THR 83 Cb -0.12 -2.39 0.43 0.00 1.34 0.00 0.00 72.50 71.76 1x44 s THR 83 CO -0.06 0.00 1.75 0.71 -0.54 0.00 0.00 174.62 176.47 1x44 h THR 84 N 1.08 0.43 -0.33 3.99 1.35 -1.88 -3.11 112.91 114.44 1x44 h THR 84 Ca -0.40 -0.10 -0.25 0.00 -0.55 0.00 0.00 66.41 65.11 1x44 h THR 84 Cb 1.29 0.11 -0.26 0.00 -1.73 0.00 0.00 68.15 67.56 1x44 h THR 84 CO 0.65 0.05 -0.70 0.61 -0.25 0.00 0.00 175.52 175.88 1x44 n GLY 85 N -1.51 1.65 3.46 5.82 0.00 -1.17 -4.61 105.19 108.83 1x44 n GLY 85 Ca 0.28 -0.61 -0.12 0.00 0.00 0.00 0.00 46.02 45.56 1x44 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x44 s GLY 86 N -2.20 -0.56 -0.18 -0.02 0.00 -0.66 -4.08 107.32 99.62 1x44 s GLY 86 Ca 0.21 0.79 -0.19 0.00 0.00 0.00 0.00 44.72 45.53 1x44 s GLY 86 CO -0.06 0.34 0.53 -0.86 0.00 0.00 0.00 173.10 173.05 1x44 s GLN 87 N -3.15 0.64 0.10 2.90 0.00 -1.26 -0.29 119.66 118.60 1x44 s GLN 87 Ca 0.00 0.67 -0.07 0.00 -0.00 0.00 0.00 55.36 55.96 1x44 s GLN 87 Cb -0.01 0.31 -0.01 0.00 0.00 0.00 0.00 33.01 33.30 1x44 s GLN 87 CO -0.08 -0.09 0.16 0.45 0.00 0.00 0.00 175.29 175.72 1x44 s SER 88 N 0.12 0.19 0.01 12.60 0.15 -1.08 -4.95 113.70 120.75 1x44 s SER 88 Ca -0.01 -0.82 -0.11 0.00 0.70 0.00 0.00 55.95 55.71 1x44 s SER 88 Cb -0.04 0.33 0.01 0.00 -1.71 0.00 0.00 66.02 64.62 1x44 s SER 88 CO 0.01 -0.74 0.23 -0.55 1.20 0.00 0.00 173.24 173.39 1x44 s SER 89 N -2.91 -0.06 0.32 5.45 0.15 -1.26 -0.63 113.70 114.76 1x44 s SER 89 Ca 0.10 -0.16 0.04 0.00 0.70 0.00 0.00 55.95 56.63 1x44 s SER 89 Cb 0.05 0.28 -0.02 0.00 -1.71 0.00 0.00 66.02 64.62 1x44 s SER 89 CO -0.07 -0.48 0.33 0.00 1.20 0.00 0.00 173.24 174.22 1x44 s ALA 90 N -1.85 1.46 -0.13 5.45 0.00 -0.81 -4.58 121.76 121.31 1x44 s ALA 90 Ca -0.10 -1.87 0.01 0.00 0.00 0.00 0.00 51.96 49.99 1x44 s ALA 90 Cb -0.04 1.37 0.02 0.00 0.00 0.00 0.00 23.12 24.47 1x44 s ALA 90 CO 0.00 -0.70 -0.14 0.15 0.00 0.00 0.00 175.76 175.08 1x44 s LYS 91 N -3.39 2.17 -0.41 0.00 1.02 -1.26 -3.17 119.74 114.70 1x44 s LYS 91 Ca 0.37 -0.52 -0.10 0.00 0.02 0.00 0.00 55.97 55.74 1x44 s LYS 91 Cb 0.02 -1.96 0.06 0.00 -0.52 0.00 0.00 37.83 35.43 1x44 s LYS 91 CO 0.24 -0.18 0.25 -1.17 -0.92 0.00 0.00 175.35 173.57 1x44 s LEU 92 N 1.33 5.03 -0.14 3.17 2.96 -1.22 -1.67 118.68 128.13 1x44 s LEU 92 Ca 0.01 -1.31 -0.15 0.00 -0.22 0.00 0.00 54.13 52.45 1x44 s LEU 92 Cb -0.14 -2.01 -0.04 0.00 0.50 0.00 0.00 46.19 44.50 1x44 s LEU 92 CO -0.07 -0.49 0.36 -0.44 -1.32 0.00 0.00 176.35 174.39 1x44 s SER 93 N 1.95 6.53 -0.13 3.68 0.01 -0.57 -3.66 113.70 121.50 1x44 s SER 93 Ca 0.02 0.62 -0.01 0.00 1.31 0.00 0.00 55.95 57.89 1x44 s SER 93 Cb -0.22 -2.22 -0.02 0.00 0.21 0.00 0.00 66.02 63.77 1x44 s SER 93 CO 0.04 0.07 -0.10 -0.69 0.41 0.00 0.00 173.24 172.97 1x44 s VAL 94 N 0.51 3.38 0.20 3.43 1.01 -1.26 -0.76 120.40 126.90 1x44 s VAL 94 Ca 0.20 -0.55 0.00 0.00 0.00 0.00 0.00 61.98 61.64 1x44 s VAL 94 Cb -0.14 -2.44 -0.05 0.00 0.00 0.00 0.00 36.38 33.76 1x44 s VAL 94 CO 0.06 0.52 0.07 -1.81 0.00 0.00 0.00 175.10 173.94 1x44 s ASP 95 N 0.27 0.81 -0.32 3.32 1.11 -0.80 -4.92 116.67 116.15 1x44 s ASP 95 Ca -0.07 -1.29 -0.14 0.00 0.18 0.00 0.00 52.55 51.23 1x44 s ASP 95 Cb -0.15 0.22 -0.02 0.00 1.07 0.00 0.00 42.92 44.04 1x44 s ASP 95 CO 0.04 -0.70 0.31 -0.76 1.18 0.00 0.00 175.17 175.24 1x44 s LEU 96 N -3.19 4.30 -0.28 1.23 1.02 -1.26 -0.56 118.68 119.94 1x44 s LEU 96 Ca 0.31 -0.13 -0.28 0.00 0.02 0.00 0.00 54.13 54.05 1x44 s LEU 96 Cb 0.07 -2.28 -0.06 0.00 0.02 0.00 0.00 46.19 43.94 1x44 s LEU 96 CO 0.08 -0.24 2.27 1.17 0.02 0.00 0.00 176.35 179.64 1x44 n LYS 97 N 5.27 1.73 -3.84 1.70 4.81 -1.26 -4.92 118.16 121.66 1x44 n LYS 97 Ca -0.10 0.42 -0.30 0.00 -0.87 0.00 0.00 58.31 57.45 1x44 n LYS 97 Cb 0.50 -3.24 -0.15 0.00 0.02 0.00 0.00 35.03 32.17 1x44 n LYS 97 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 1x44 s SER 98 N 9.05 4.26 0.00 3.14 1.04 -1.26 -5.10 113.70 124.84 1x44 s SER 98 Ca 1.01 -1.96 0.00 0.00 0.48 0.00 0.00 55.95 55.48 1x44 s SER 98 Cb -0.33 -1.17 0.00 0.00 0.10 0.00 0.00 66.02 64.61 1x44 s SER 98 CO 0.34 -0.38 0.00 0.61 0.98 0.00 0.00 173.24 174.79 1x44 n GLY 99 N 4.46 6.67 3.75 7.32 0.00 -1.26 -5.12 105.19 121.01 1x44 n GLY 99 Ca 0.01 -1.79 -0.41 0.00 0.00 0.00 0.00 46.02 43.83 1x44 n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x44 s PRO 100 N 1.19 4.43 -0.21 1.61 0.04 -1.26 -5.03 135.00 135.77 1x44 s PRO 100 Ca 0.00 2.05 -0.04 0.00 0.04 0.00 0.00 61.00 63.05 1x44 s PRO 100 Cb 0.00 -3.16 -0.01 0.00 0.04 0.00 0.00 34.50 31.37 1x44 s PRO 100 CO 0.00 -0.14 -0.04 0.45 0.04 0.00 0.00 177.00 177.31 1x44 s SER 101 N -0.15 4.35 -0.12 6.66 0.15 -1.26 -5.01 113.70 118.32 1x44 s SER 101 Ca 0.52 -0.36 -0.05 0.00 0.70 0.00 0.00 55.95 56.75 1x44 s SER 101 Cb -0.36 -1.74 -0.03 0.00 -1.71 0.00 0.00 66.02 62.17 1x44 s SER 101 CO 0.43 0.00 0.00 -1.28 1.20 0.00 0.00 173.24 173.60 1x44 h SER 102 N 7.95 0.00 0.00 5.45 0.87 -2.09 -3.58 113.55 122.15 1x44 h SER 102 Ca -0.40 -0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.08 1x44 h SER 102 Cb 1.17 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.13 1x44 h SER 102 CO 0.60 0.64 0.00 0.61 -0.53 0.00 0.00 176.83 178.15