#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 6.14 -0.68 1.61 0.01 -1.26 -4.85 113.70 114.67 1x44 s SER 2 Ca 0.00 2.40 -0.25 0.00 1.31 0.00 0.00 55.95 59.41 1x44 s SER 2 Cb 0.00 -2.61 -0.13 0.00 0.21 0.00 0.00 66.02 63.49 1x44 s SER 2 CO 0.00 -0.94 2.43 -1.20 0.41 0.00 0.00 173.24 173.93 1x44 n SER 3 N -0.39 1.69 -2.12 2.44 7.64 -1.26 -4.91 113.62 116.71 1x44 n SER 3 Ca 0.07 -0.82 0.00 0.00 1.01 0.00 0.00 58.87 59.13 1x44 n SER 3 Cb 0.47 -1.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.18 1x44 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x44 n GLY 4 N 6.31 -0.62 3.75 0.23 0.00 -1.26 -5.07 105.19 108.54 1x44 n GLY 4 Ca 0.45 -1.73 -0.36 0.00 0.00 0.00 0.00 46.02 44.39 1x44 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x44 s SER 5 N -1.00 5.86 -0.61 1.61 0.15 -1.26 -5.06 113.70 113.39 1x44 s SER 5 Ca 0.00 0.26 0.04 0.00 0.70 0.00 0.00 55.95 56.96 1x44 s SER 5 Cb 0.00 -1.88 0.16 0.00 -1.71 0.00 0.00 66.02 62.59 1x44 s SER 5 CO 0.00 0.33 0.41 -0.94 1.20 0.00 0.00 173.24 174.23 1x44 s SER 6 N -0.54 4.24 0.47 5.45 1.04 -1.26 -5.08 113.70 118.03 1x44 s SER 6 Ca 0.11 -3.49 0.02 0.00 0.48 0.00 0.00 55.95 53.08 1x44 s SER 6 Cb -0.12 -1.45 -0.01 0.00 0.10 0.00 0.00 66.02 64.54 1x44 s SER 6 CO 0.02 -0.14 0.08 -0.83 0.98 0.00 0.00 173.24 173.36 1x44 s GLY 7 N -0.89 2.91 -0.11 7.32 0.00 -1.26 -4.97 107.32 110.31 1x44 s GLY 7 Ca 0.23 -0.65 0.03 0.00 0.00 0.00 0.00 44.72 44.33 1x44 s GLY 7 CO -0.12 -2.00 -0.21 -0.42 0.00 0.00 0.00 173.10 170.35 1x44 s ILE 8 N -3.05 2.34 -0.05 0.90 1.01 -1.26 -4.79 121.20 116.29 1x44 s ILE 8 Ca 0.12 -0.92 0.01 0.00 0.00 0.00 0.00 60.65 59.87 1x44 s ILE 8 Cb 0.01 -1.93 -0.03 0.00 0.01 0.00 0.00 42.46 40.52 1x44 s ILE 8 CO 0.09 0.55 -0.04 -0.04 0.00 0.00 0.00 174.94 175.50 1x44 s MET 9 N 0.41 2.78 -0.74 2.79 -1.94 -1.26 -0.72 119.30 120.62 1x44 s MET 9 Ca -0.15 -0.55 -0.23 0.00 -1.71 0.00 0.00 55.69 53.04 1x44 s MET 9 Cb -0.17 -2.64 0.06 0.00 2.01 0.00 0.00 34.83 34.09 1x44 s MET 9 CO 0.07 0.66 1.11 0.54 -0.01 0.00 0.00 175.02 177.38 1x44 s VAL 10 N -0.92 4.16 0.06 -6.03 0.11 -1.26 0.11 120.40 116.64 1x44 s VAL 10 Ca 0.15 -0.31 -0.23 0.00 -2.93 0.00 0.00 61.98 58.66 1x44 s VAL 10 Cb -0.11 -4.79 -0.14 0.00 -1.53 0.00 0.00 36.38 29.80 1x44 s VAL 10 CO 0.04 -1.62 1.60 0.71 -3.33 0.00 0.00 175.10 172.50 1x44 h THR 11 N 6.04 1.14 -3.17 5.04 1.35 -1.76 -3.38 112.91 118.16 1x44 h THR 11 Ca -0.20 -0.41 -0.73 0.00 -0.55 0.00 0.00 66.41 64.51 1x44 h THR 11 Cb 1.05 1.31 -0.22 0.00 -1.73 0.00 0.00 68.15 68.57 1x44 h THR 11 CO 1.22 0.12 -0.19 -0.75 -0.25 0.00 0.00 175.52 175.67 1x44 s LYS 12 N -5.54 3.01 0.78 4.72 2.20 -1.21 -4.98 119.74 118.71 1x44 s LYS 12 Ca -0.14 -1.41 -0.11 0.00 -0.36 0.00 0.00 55.97 53.95 1x44 s LYS 12 Cb 0.05 -4.20 0.06 0.00 -1.51 0.00 0.00 37.83 32.23 1x44 s LYS 12 CO 0.68 -1.22 1.08 -0.65 -0.36 0.00 0.00 175.35 174.88 1x44 s GLN 13 N 1.88 2.21 0.69 4.03 -1.52 -1.26 -2.93 119.66 122.76 1x44 s GLN 13 Ca 0.06 0.85 -0.14 0.00 -1.95 0.00 0.00 55.36 54.18 1x44 s GLN 13 Cb -0.26 -1.92 0.02 0.00 -0.22 0.00 0.00 33.01 30.63 1x44 s GLN 13 CO 0.06 -1.59 1.12 -0.51 -0.25 0.00 0.00 175.29 174.12 1x44 s LEU 14 N -5.81 3.31 -0.02 2.90 1.43 -1.26 -4.91 118.68 114.32 1x44 s LEU 14 Ca 0.60 2.01 0.06 0.00 -1.03 0.00 0.00 54.13 55.78 1x44 s LEU 14 Cb -0.15 -4.55 -0.01 0.00 0.03 0.00 0.00 46.19 41.50 1x44 s LEU 14 CO 0.55 -1.79 -0.20 -1.61 0.23 0.00 0.00 176.35 173.52 1x44 s GLU 15 N -4.21 1.73 0.18 1.70 2.02 -1.26 -4.79 118.70 114.06 1x44 s GLU 15 Ca 0.67 -0.73 -0.33 0.00 0.02 0.00 0.00 54.97 54.60 1x44 s GLU 15 Cb -0.21 -1.64 -0.15 0.00 0.10 0.00 0.00 34.13 32.23 1x44 s GLU 15 CO 0.44 0.42 1.19 -3.47 0.02 0.00 0.00 175.26 173.86 1x44 n ASP 16 N 2.65 1.52 -4.10 -0.19 -0.08 -1.26 -4.72 116.55 110.38 1x44 n ASP 16 Ca -0.16 1.14 -0.21 0.00 -1.51 0.00 0.00 54.79 54.06 1x44 n ASP 16 Cb 0.53 -1.24 -0.14 0.00 2.34 0.00 0.00 41.12 42.60 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 1x44 s THR 17 N -0.18 1.01 -0.30 5.18 2.01 -0.40 -4.97 115.64 117.98 1x44 s THR 17 Ca 0.72 -0.68 0.02 0.00 0.31 0.00 0.00 61.69 62.06 1x44 s THR 17 Cb -0.82 -0.87 0.08 0.00 0.01 0.00 0.00 72.50 70.90 1x44 s THR 17 CO 0.52 0.18 0.00 -0.89 -0.69 0.00 0.00 174.62 173.74 1x44 s THR 18 N -0.48 1.88 0.53 -0.82 2.01 -1.26 -0.99 115.64 116.51 1x44 s THR 18 Ca 0.04 -1.82 0.07 0.00 0.31 0.00 0.00 61.69 60.28 1x44 s THR 18 Cb -0.06 -2.26 0.04 0.00 0.01 0.00 0.00 72.50 70.23 1x44 s THR 18 CO 0.00 -0.39 0.47 0.00 -0.69 0.00 0.00 174.62 174.01 1x44 s ALA 19 N 1.16 4.42 0.46 7.40 0.00 -0.39 -4.98 121.76 129.84 1x44 s ALA 19 Ca 0.03 -1.52 0.07 0.00 0.00 0.00 0.00 51.96 50.54 1x44 s ALA 19 Cb -0.19 -0.90 -0.00 0.00 0.00 0.00 0.00 23.12 22.03 1x44 s ALA 19 CO -0.10 -0.49 0.35 0.71 0.00 0.00 0.00 175.76 176.23 1x44 s TYR 20 N -2.71 2.28 -0.31 0.00 2.02 -1.26 -1.44 117.35 115.93 1x44 s TYR 20 Ca 0.41 -0.64 -0.29 0.00 -0.37 0.00 0.00 57.07 56.18 1x44 s TYR 20 Cb -0.03 -2.03 -0.01 0.00 -0.40 0.00 0.00 41.96 39.48 1x44 s TYR 20 CO 0.25 -0.20 1.63 0.00 -1.57 0.00 0.00 175.55 175.67 1x44 n GLY 22 N 5.04 2.81 3.72 0.00 0.00 0.55 -4.93 105.19 112.38 1x44 n GLY 22 Ca 0.20 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.92 1x44 n GLY 22 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 23 N -0.90 1.25 -0.25 1.61 2.02 -0.94 -4.07 118.70 117.41 1x44 s GLU 23 Ca 0.00 0.84 -0.10 0.00 0.02 0.00 0.00 54.97 55.73 1x44 s GLU 23 Cb 0.00 -1.81 -0.04 0.00 0.10 0.00 0.00 34.13 32.38 1x44 s GLU 23 CO 0.00 -2.25 0.15 0.50 0.02 0.00 0.00 175.26 173.67 1x44 s ARG 24 N -4.92 3.93 -0.02 1.61 3.52 -1.26 0.11 118.95 121.93 1x44 s ARG 24 Ca 0.63 -0.34 -0.13 0.00 -0.13 0.00 0.00 55.73 55.77 1x44 s ARG 24 Cb -0.18 -3.51 -0.05 0.00 -1.56 0.00 0.00 34.95 29.64 1x44 s ARG 24 CO 0.57 -0.06 0.36 0.08 -0.81 0.00 0.00 175.30 175.44 1x44 s VAL 25 N 1.38 5.11 -0.19 7.11 1.01 -1.04 -4.90 120.40 128.89 1x44 s VAL 25 Ca 0.07 0.71 -0.02 0.00 0.00 0.00 0.00 61.98 62.74 1x44 s VAL 25 Cb -0.15 -3.65 0.06 0.00 0.00 0.00 0.00 36.38 32.63 1x44 s VAL 25 CO 0.07 0.57 0.01 -1.61 0.00 0.00 0.00 175.10 174.14 1x44 s GLU 26 N -1.11 0.87 -0.31 2.72 2.02 -1.26 -0.10 118.70 121.54 1x44 s GLU 26 Ca 0.23 -0.47 -0.10 0.00 0.02 0.00 0.00 54.97 54.65 1x44 s GLU 26 Cb -0.16 -2.07 -0.02 0.00 0.10 0.00 0.00 34.13 31.98 1x44 s GLU 26 CO 0.12 -0.59 0.17 -0.51 0.02 0.00 0.00 175.26 174.47 1x44 s LEU 27 N 1.78 4.13 0.08 1.80 1.43 -0.35 -4.91 118.68 122.64 1x44 s LEU 27 Ca -0.01 -0.43 0.02 0.00 -1.03 0.00 0.00 54.13 52.69 1x44 s LEU 27 Cb -0.17 -2.03 -0.04 0.00 0.03 0.00 0.00 46.19 43.98 1x44 s LEU 27 CO -0.07 -0.17 0.12 -0.70 0.23 0.00 0.00 176.35 175.76 1x44 s GLU 28 N 1.65 3.06 0.33 1.70 2.12 -1.26 -0.52 118.70 125.77 1x44 s GLU 28 Ca 0.05 -0.62 -0.18 0.00 0.36 0.00 0.00 54.97 54.58 1x44 s GLU 28 Cb -0.17 -2.82 0.05 0.00 0.26 0.00 0.00 34.13 31.45 1x44 s GLU 28 CO 0.07 0.57 0.80 0.00 -0.54 0.00 0.00 175.26 176.17 1x44 s GLU 30 N -2.82 0.88 0.24 0.00 2.02 -1.15 -0.73 118.70 117.14 1x44 s GLU 30 Ca 0.14 -1.39 0.03 0.00 0.02 0.00 0.00 54.97 53.77 1x44 s GLU 30 Cb -0.05 0.03 -0.01 0.00 0.10 0.00 0.00 34.13 34.20 1x44 s GLU 30 CO 0.09 -0.15 0.09 1.33 0.02 0.00 0.00 175.26 176.65 1x44 n VAL 31 N -0.07 0.00 0.03 2.63 0.24 -0.92 -3.07 118.33 117.17 1x44 n VAL 31 Ca -0.09 -1.40 -0.14 0.00 -2.04 0.00 0.00 64.34 60.67 1x44 n VAL 31 Cb 0.62 0.52 -0.14 0.00 -1.47 0.00 0.00 33.84 33.37 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 0.97 0.25 -3.69 -1.34 4.64 -0.67 -3.40 113.55 110.31 1x44 h SER 32 Ca -0.18 -0.41 -0.61 0.00 -0.47 0.00 0.00 61.79 60.12 1x44 h SER 32 Cb 0.71 -0.08 -0.32 0.00 -0.31 0.00 0.00 62.40 62.40 1x44 h SER 32 CO 0.29 1.35 -0.85 -1.61 -0.87 0.00 0.00 176.83 175.13 1x44 s GLU 33 N -2.61 2.26 1.27 4.77 0.41 -1.26 -4.98 118.70 118.56 1x44 s GLU 33 Ca -0.09 -0.71 -0.18 0.00 -0.41 0.00 0.00 54.97 53.58 1x44 s GLU 33 Cb 0.07 -1.85 0.29 0.00 -1.78 0.00 0.00 34.13 30.86 1x44 s GLU 33 CO 0.83 0.22 0.72 -0.40 -0.49 0.00 0.00 175.26 176.13 1x44 n ASP 34 N 3.32 -2.97 -4.27 -0.19 5.68 -1.26 -3.26 116.55 113.61 1x44 n ASP 34 Ca -0.19 -0.47 -0.36 0.00 -0.50 0.00 0.00 54.79 53.27 1x44 n ASP 34 Cb 0.53 -1.05 -0.08 0.00 -1.14 0.00 0.00 41.12 39.38 1x44 n ASP 34 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 1x44 n ASP 35 N -4.33 -0.91 -4.41 -1.12 5.68 -1.20 -4.83 116.55 105.43 1x44 n ASP 35 Ca 0.06 -1.16 -0.44 0.00 -0.50 0.00 0.00 54.79 52.75 1x44 n ASP 35 Cb 0.55 -1.47 -0.04 0.00 -1.14 0.00 0.00 41.12 39.02 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1x44 s ALA 36 N -3.44 3.32 -0.80 2.12 0.00 -1.20 -4.97 121.76 116.78 1x44 s ALA 36 Ca 0.54 -2.15 -0.24 0.00 0.00 0.00 0.00 51.96 50.11 1x44 s ALA 36 Cb -0.32 -3.68 -0.16 0.00 0.00 0.00 0.00 23.12 18.97 1x44 s ALA 36 CO 0.94 -2.54 2.39 -1.71 0.00 0.00 0.00 175.76 174.84 1x44 n ASN 37 N 6.79 1.47 -4.86 0.00 2.85 -1.26 -4.91 115.26 115.34 1x44 n ASN 37 Ca -0.05 -1.32 -0.31 0.00 -0.11 0.00 0.00 54.58 52.78 1x44 n ASN 37 Cb 0.44 -1.53 -0.01 0.00 1.24 0.00 0.00 39.78 39.92 1x44 n ASN 37 CO 0.00 0.00 0.00 0.68 -2.11 0.00 0.00 177.26 175.83 1x44 s VAL 38 N 13.08 4.64 -0.27 3.44 -7.23 -1.26 -4.72 120.40 128.08 1x44 s VAL 38 Ca 0.98 1.00 -0.02 0.00 -1.81 0.00 0.00 61.98 62.13 1x44 s VAL 38 Cb -0.22 -3.80 0.03 0.00 0.56 0.00 0.00 36.38 32.95 1x44 s VAL 38 CO 0.15 -0.93 -0.03 -0.54 -0.31 0.00 0.00 175.10 173.44 1x44 s LYS 39 N -4.65 2.79 -0.12 4.82 1.02 0.92 -4.92 119.74 119.60 1x44 s LYS 39 Ca 0.56 -1.02 -0.19 0.00 0.02 0.00 0.00 55.97 55.34 1x44 s LYS 39 Cb -0.10 -3.08 -0.04 0.00 -0.52 0.00 0.00 37.83 34.08 1x44 s LYS 39 CO 0.43 -0.45 0.51 -1.58 -0.92 0.00 0.00 175.35 173.34 1x44 s TRP 40 N 1.33 3.51 -0.04 3.18 0.52 -1.26 0.98 118.94 127.16 1x44 s TRP 40 Ca -0.01 0.93 0.05 0.00 0.02 0.00 0.00 56.10 57.09 1x44 s TRP 40 Cb -0.17 -2.59 -0.01 0.00 -1.15 0.00 0.00 33.47 29.55 1x44 s TRP 40 CO -0.03 0.14 -0.19 -0.06 0.02 0.00 0.00 176.95 176.83 1x44 s PHE 41 N 0.71 1.85 -0.51 -1.98 0.40 0.41 -2.03 117.98 116.84 1x44 s PHE 41 Ca 0.27 -0.50 -0.10 0.00 -0.60 0.00 0.00 56.93 56.00 1x44 s PHE 41 Cb -0.15 -1.23 0.13 0.00 0.51 0.00 0.00 43.02 42.28 1x44 s PHE 41 CO 0.11 -0.14 0.40 0.21 0.70 0.00 0.00 175.22 176.50 1x44 s LYS 42 N -0.11 2.63 -0.86 0.44 2.20 0.15 -1.50 119.74 122.70 1x44 s LYS 42 Ca -0.01 -1.81 0.00 0.00 -0.36 0.00 0.00 55.97 53.78 1x44 s LYS 42 Cb -0.11 -4.01 0.00 0.00 -1.51 0.00 0.00 37.83 32.20 1x44 s LYS 42 CO 0.02 -1.23 0.00 -1.71 -0.36 0.00 0.00 175.35 172.07 1x44 n ASN 43 N 4.88 -3.44 0.00 1.43 2.85 -0.68 -2.69 115.26 117.62 1x44 n ASN 43 Ca -0.08 0.04 0.00 0.00 -0.11 0.00 0.00 54.58 54.43 1x44 n ASN 43 Cb 0.41 -2.52 0.00 0.00 1.24 0.00 0.00 39.78 38.90 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1x44 n GLY 44 N -1.17 3.31 3.82 8.20 0.00 -1.26 -5.02 105.19 113.07 1x44 n GLY 44 Ca -0.11 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.71 4.26 0.02 1.61 8.01 -1.10 -4.99 118.70 125.81 1x44 s GLU 45 Ca 0.00 0.99 -0.27 0.00 0.01 0.00 0.00 54.97 55.70 1x44 s GLU 45 Cb 0.00 -2.58 -0.04 0.00 -4.31 0.00 0.00 34.13 27.19 1x44 s GLU 45 CO 0.00 0.21 0.85 -2.00 0.01 0.00 0.00 175.26 174.33 1x44 s GLU 46 N -2.53 4.54 0.03 1.61 2.12 -1.26 0.35 118.70 123.55 1x44 s GLU 46 Ca 0.52 1.20 -0.21 0.00 0.36 0.00 0.00 54.97 56.84 1x44 s GLU 46 Cb -0.14 -3.41 -0.06 0.00 0.26 0.00 0.00 34.13 30.78 1x44 s GLU 46 CO 0.19 0.12 0.61 0.42 -0.54 0.00 0.00 175.26 176.05 1x44 s ILE 47 N 0.47 4.81 -0.51 -3.70 1.01 -0.86 -4.88 121.20 117.55 1x44 s ILE 47 Ca 0.44 1.28 0.04 0.00 0.00 0.00 0.00 60.65 62.41 1x44 s ILE 47 Cb -0.20 -3.94 0.13 0.00 0.01 0.00 0.00 42.46 38.45 1x44 s ILE 47 CO 0.25 0.46 0.26 -0.63 0.00 0.00 0.00 174.94 175.28 1x44 s ILE 48 N -0.53 2.33 1.21 2.92 1.09 -1.26 -4.87 121.20 122.09 1x44 s ILE 48 Ca 0.31 -3.18 -0.20 0.00 -1.10 0.00 0.00 60.65 56.48 1x44 s ILE 48 Cb -0.19 -2.62 0.30 0.00 -1.06 0.00 0.00 42.46 38.89 1x44 s ILE 48 CO 0.19 -0.83 1.07 -0.81 -0.10 0.00 0.00 174.94 174.46 1x44 n PRO 49 N 3.17 -3.11 -3.85 2.79 -0.04 -1.26 -4.79 135.00 127.90 1x44 n PRO 49 Ca 0.06 -1.72 0.00 0.00 -0.04 0.00 0.00 63.50 61.81 1x44 n PRO 49 Cb 0.33 -1.61 0.00 0.00 -0.04 0.00 0.00 33.50 32.18 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 -4.63 -2.31 0.00 0.55 0.00 -1.26 -4.78 105.19 92.76 1x44 n GLY 50 Ca 0.15 -1.25 0.06 0.00 0.00 0.00 0.00 46.02 44.98 1x44 n GLY 50 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 51 N -0.61 0.49 0.00 1.61 -0.04 -1.26 -3.19 135.00 132.00 1x44 n PRO 51 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1x44 n PRO 51 Cb 0.00 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.09 1x44 n PRO 51 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x44 n LYS 52 N -0.87 0.70 -0.68 0.54 4.76 -1.26 -5.10 118.16 116.24 1x44 n LYS 52 Ca 0.09 0.00 -0.23 0.00 -2.87 0.00 0.00 58.31 55.30 1x44 n LYS 52 Cb 0.04 -0.68 0.11 0.00 -1.84 0.00 0.00 35.03 32.66 1x44 n LYS 52 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1x44 n SER 53 N -1.45 -2.72 -0.09 4.39 2.88 -1.19 -4.94 113.62 110.49 1x44 n SER 53 Ca 0.00 -0.20 -0.10 0.00 -1.33 0.00 0.00 58.87 57.24 1x44 n SER 53 Cb 0.18 -0.73 -0.16 0.00 -0.75 0.00 0.00 64.21 62.75 1x44 n SER 53 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1x44 n ARG 54 N -0.55 0.68 -3.35 -1.46 3.00 -1.26 -4.78 116.66 108.95 1x44 n ARG 54 Ca 0.02 0.02 -0.35 0.00 -0.01 0.00 0.00 57.85 57.53 1x44 n ARG 54 Cb 0.45 -1.55 -0.06 0.00 0.00 0.00 0.00 32.46 31.31 1x44 n ARG 54 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.63 178.34 1x44 s TYR 55 N -2.51 3.61 -0.23 -1.55 1.51 -1.26 -3.41 117.35 113.50 1x44 s TYR 55 Ca -0.09 1.06 -0.02 0.00 -1.01 0.00 0.00 57.07 57.01 1x44 s TYR 55 Cb 0.06 -2.37 0.07 0.00 -0.11 0.00 0.00 41.96 39.61 1x44 s TYR 55 CO 0.83 0.43 0.04 1.03 -1.11 0.00 0.00 175.55 176.76 1x44 s ARG 56 N -1.97 0.81 -0.31 -0.62 0.52 -1.01 -4.10 118.95 112.27 1x44 s ARG 56 Ca 0.38 -0.67 -0.20 0.00 -0.52 0.00 0.00 55.73 54.72 1x44 s ARG 56 Cb -0.15 -2.14 -0.01 0.00 0.52 0.00 0.00 34.95 33.17 1x44 s ARG 56 CO 0.19 -0.72 0.63 0.42 0.02 0.00 0.00 175.30 175.84 1x44 s ILE 57 N 1.73 4.93 0.23 1.52 1.01 -1.26 -2.72 121.20 126.64 1x44 s ILE 57 Ca 0.01 0.82 0.10 0.00 0.00 0.00 0.00 60.65 61.58 1x44 s ILE 57 Cb -0.17 -4.01 -0.04 0.00 0.01 0.00 0.00 42.46 38.24 1x44 s ILE 57 CO -0.12 -0.16 -0.10 -0.60 0.00 0.00 0.00 174.94 173.96 1x44 s ARG 58 N 2.62 2.02 -0.09 2.79 3.52 -0.94 -5.02 118.95 123.85 1x44 s ARG 58 Ca 0.25 -1.43 0.01 0.00 -0.13 0.00 0.00 55.73 54.43 1x44 s ARG 58 Cb -0.15 -2.06 0.02 0.00 -1.56 0.00 0.00 34.95 31.20 1x44 s ARG 58 CO 0.12 0.39 -0.12 0.08 -0.81 0.00 0.00 175.30 174.96 1x44 s VAL 59 N -2.06 1.22 -0.30 7.11 1.01 -1.26 -2.04 120.40 124.09 1x44 s VAL 59 Ca 0.28 -0.48 0.02 0.00 0.00 0.00 0.00 61.98 61.80 1x44 s VAL 59 Cb -0.07 -1.15 0.09 0.00 0.00 0.00 0.00 36.38 35.24 1x44 s VAL 59 CO 0.16 0.39 0.02 -1.61 0.00 0.00 0.00 175.10 174.06 1x44 s GLU 60 N 1.08 1.39 4.37 2.72 8.01 0.56 -5.01 118.70 131.82 1x44 s GLU 60 Ca -0.06 -1.40 0.00 0.00 0.01 0.00 0.00 54.97 53.52 1x44 s GLU 60 Cb -0.14 -2.72 0.00 0.00 -4.31 0.00 0.00 34.13 26.96 1x44 s GLU 60 CO -0.02 -0.83 0.00 0.41 0.01 0.00 0.00 175.26 174.83 1x44 n GLY 61 N 4.53 0.75 0.32 -1.39 0.00 -1.26 -0.21 105.19 107.93 1x44 n GLY 61 Ca -0.03 0.57 0.05 0.00 0.00 0.00 0.00 46.02 46.61 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 2.53 -4.45 1.61 5.02 -1.26 -3.27 118.16 118.34 1x44 n LYS 62 Ca 0.00 -2.13 -0.22 0.00 -2.02 0.00 0.00 58.31 53.94 1x44 n LYS 62 Cb 0.00 -1.33 -0.16 0.00 -0.02 0.00 0.00 35.03 33.52 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 -1.79 1.15 0.29 1.97 -2.85 0.71 -2.15 119.74 117.06 1x44 s LYS 63 Ca 0.21 -0.34 0.06 0.00 -1.00 0.00 0.00 55.97 54.90 1x44 s LYS 63 Cb 0.16 -1.04 -0.02 0.00 -2.06 0.00 0.00 37.83 34.87 1x44 s LYS 63 CO 0.06 0.10 0.40 -1.01 0.10 0.00 0.00 175.35 175.00 1x44 s HIS 64 N 0.32 3.27 -0.15 1.78 3.76 0.09 -0.32 115.29 124.04 1x44 s HIS 64 Ca -0.06 -0.12 -0.04 0.00 -0.15 0.00 0.00 55.06 54.69 1x44 s HIS 64 Cb -0.11 -1.77 0.07 0.00 1.11 0.00 0.00 32.58 31.89 1x44 s HIS 64 CO 0.01 0.23 0.23 0.42 -0.85 0.00 0.00 174.74 174.78 1x44 s ILE 65 N -2.08 -0.36 -0.42 0.60 1.09 -0.86 -1.55 121.20 117.62 1x44 s ILE 65 Ca 0.39 0.17 -0.13 0.00 -1.10 0.00 0.00 60.65 59.98 1x44 s ILE 65 Cb -0.09 -0.49 0.04 0.00 -1.06 0.00 0.00 42.46 40.86 1x44 s ILE 65 CO 0.30 0.02 0.29 -0.22 -0.10 0.00 0.00 174.94 175.23 1x44 s LEU 66 N 2.37 5.13 -0.15 2.97 2.96 0.32 -2.20 118.68 130.07 1x44 s LEU 66 Ca 0.04 -1.10 -0.11 0.00 -0.22 0.00 0.00 54.13 52.73 1x44 s LEU 66 Cb -0.13 -2.11 -0.05 0.00 0.50 0.00 0.00 46.19 44.41 1x44 s LEU 66 CO -0.09 -0.49 0.22 -0.51 -1.32 0.00 0.00 176.35 174.16 1x44 s ILE 67 N 1.60 5.36 -0.31 6.68 -1.16 -1.10 -1.21 121.20 131.06 1x44 s ILE 67 Ca 0.04 0.39 -0.01 0.00 -0.51 0.00 0.00 60.65 60.55 1x44 s ILE 67 Cb -0.21 -3.53 0.06 0.00 0.61 0.00 0.00 42.46 39.39 1x44 s ILE 67 CO 0.07 0.48 0.01 -0.63 -2.81 0.00 0.00 174.94 172.06 1x44 s ILE 68 N -0.11 2.85 -0.40 2.00 1.01 0.86 -2.41 121.20 125.01 1x44 s ILE 68 Ca 0.14 -1.55 -0.29 0.00 0.00 0.00 0.00 60.65 58.95 1x44 s ILE 68 Cb -0.13 -2.70 0.01 0.00 0.01 0.00 0.00 42.46 39.65 1x44 s ILE 68 CO 0.03 -0.19 1.38 -1.61 0.00 0.00 0.00 174.94 174.55 1x44 s GLU 69 N 1.20 3.64 0.00 2.79 2.02 -1.22 -2.50 118.70 124.63 1x44 s GLU 69 Ca -0.03 0.97 0.00 0.00 0.02 0.00 0.00 54.97 55.92 1x44 s GLU 69 Cb -0.20 -3.99 0.00 0.00 0.10 0.00 0.00 34.13 30.04 1x44 s GLU 69 CO -0.02 -1.48 0.00 0.41 0.02 0.00 0.00 175.26 174.19 1x44 n GLY 70 N 4.93 -1.21 3.48 -1.39 0.00 -1.23 -4.96 105.19 104.82 1x44 n GLY 70 Ca 0.16 -0.19 -0.43 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.65 3.28 0.16 4.61 0.00 0.12 -4.77 121.76 124.51 1x44 s ALA 71 Ca 0.00 -1.48 0.04 0.00 0.00 0.00 0.00 51.96 50.52 1x44 s ALA 71 Cb 0.00 -3.53 -0.04 0.00 0.00 0.00 0.00 23.12 19.55 1x44 s ALA 71 CO 0.00 -2.18 0.20 0.99 0.00 0.00 0.00 175.76 174.78 1x44 s THR 72 N 3.26 4.86 0.23 0.00 2.01 -1.26 -0.33 115.64 124.41 1x44 s THR 72 Ca 0.23 -0.91 0.05 0.00 0.31 0.00 0.00 61.69 61.37 1x44 s THR 72 Cb -0.16 -3.50 0.29 0.00 0.01 0.00 0.00 72.50 69.14 1x44 s THR 72 CO 0.16 -0.11 1.12 0.29 -0.69 0.00 0.00 174.62 175.39 1x44 n LYS 73 N -0.45 -0.05 -0.15 4.92 4.76 -1.26 0.21 118.16 126.13 1x44 n LYS 73 Ca -0.08 1.05 -0.03 0.00 -2.87 0.00 0.00 58.31 56.38 1x44 n LYS 73 Cb 0.54 -1.72 0.05 0.00 -1.84 0.00 0.00 35.03 32.06 1x44 n LYS 73 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x44 h ALA 74 N 1.43 0.54 -1.13 7.82 0.00 -1.97 -0.95 119.26 124.99 1x44 h ALA 74 Ca 0.48 0.08 0.32 0.00 0.00 0.00 0.00 54.91 55.80 1x44 h ALA 74 Cb 1.09 0.10 -0.10 0.00 0.00 0.00 0.00 17.79 18.87 1x44 h ALA 74 CO -0.64 -0.28 0.73 0.38 0.00 0.00 0.00 179.25 179.44 1x44 h ASP 75 N 0.26 0.36 -0.15 0.00 3.04 0.21 -3.38 116.42 116.76 1x44 h ASP 75 Ca 0.23 0.10 -0.28 0.00 -3.24 0.00 0.00 57.03 53.84 1x44 h ASP 75 Cb 0.28 0.05 -0.08 0.00 -1.04 0.00 0.00 39.33 38.54 1x44 h ASP 75 CO -0.28 -0.01 1.45 0.00 -2.04 0.00 0.00 179.24 178.36 1x44 n ALA 76 N -2.50 0.84 -2.85 4.15 0.00 -0.36 -4.80 120.51 114.99 1x44 n ALA 76 Ca 0.29 -0.94 -0.10 0.00 0.00 0.00 0.00 53.44 52.69 1x44 n ALA 76 Cb 1.07 -2.66 -0.07 0.00 0.00 0.00 0.00 19.45 17.80 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 5.18 0.01 -0.65 0.00 0.00 -1.23 -4.95 121.76 120.12 1x44 s ALA 77 Ca 1.21 -0.95 -0.28 0.00 0.00 0.00 0.00 51.96 51.94 1x44 s ALA 77 Cb -0.66 1.01 0.02 0.00 0.00 0.00 0.00 23.12 23.49 1x44 s ALA 77 CO 0.42 -0.72 1.30 -2.00 0.00 0.00 0.00 175.76 174.76 1x44 s GLU 78 N -4.01 3.29 -0.39 0.00 2.12 -1.26 -3.25 118.70 115.20 1x44 s GLU 78 Ca 0.21 0.08 -0.24 0.00 0.36 0.00 0.00 54.97 55.38 1x44 s GLU 78 Cb 0.02 -4.12 0.01 0.00 0.26 0.00 0.00 34.13 30.30 1x44 s GLU 78 CO 0.05 -1.99 0.83 0.71 -0.54 0.00 0.00 175.26 174.32 1x44 s TYR 79 N 5.68 3.07 -0.05 5.30 1.51 -1.21 -1.68 117.35 129.97 1x44 s TYR 79 Ca 0.42 0.53 0.06 0.00 -1.01 0.00 0.00 57.07 57.07 1x44 s TYR 79 Cb -0.08 -3.56 -0.01 0.00 -0.11 0.00 0.00 41.96 38.20 1x44 s TYR 79 CO 0.20 -0.83 -0.23 -1.12 -1.11 0.00 0.00 175.55 172.46 1x44 s SER 80 N 1.94 2.82 0.33 2.29 0.01 -0.56 -1.90 113.70 118.63 1x44 s SER 80 Ca 0.33 -0.46 0.07 0.00 1.31 0.00 0.00 55.95 57.19 1x44 s SER 80 Cb -0.12 -0.71 -0.01 0.00 0.21 0.00 0.00 66.02 65.38 1x44 s SER 80 CO 0.19 0.23 0.46 0.68 0.41 0.00 0.00 173.24 175.21 1x44 s VAL 81 N -0.17 4.07 -0.16 3.43 -7.23 -0.31 -0.44 120.40 119.59 1x44 s VAL 81 Ca -0.02 -1.01 -0.04 0.00 -1.81 0.00 0.00 61.98 59.10 1x44 s VAL 81 Cb -0.13 -3.40 0.08 0.00 0.56 0.00 0.00 36.38 33.49 1x44 s VAL 81 CO 0.03 -0.16 0.24 -0.32 -0.31 0.00 0.00 175.10 174.57 1x44 s MET 82 N -4.16 0.16 0.29 4.82 1.75 0.27 -2.19 119.30 120.24 1x44 s MET 82 Ca 0.45 0.48 0.04 0.00 -1.25 0.00 0.00 55.69 55.41 1x44 s MET 82 Cb -0.09 -0.59 0.04 0.00 2.84 0.00 0.00 34.83 37.03 1x44 s MET 82 CO 0.31 -0.47 0.37 0.25 -0.65 0.00 0.00 175.02 174.84 1x44 n THR 83 N 5.33 0.00 0.07 10.11 -2.24 0.88 -0.06 114.28 128.37 1x44 n THR 83 Ca -0.05 -1.01 0.13 0.00 -2.27 0.00 0.00 64.05 60.84 1x44 n THR 83 Cb 0.50 -0.66 0.60 0.00 -2.10 0.00 0.00 70.33 68.67 1x44 n THR 83 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1x44 h THR 84 N 0.15 0.90 -0.08 4.28 1.35 -1.85 -3.27 112.91 114.39 1x44 h THR 84 Ca -0.15 -0.05 -0.17 0.00 -0.55 0.00 0.00 66.41 65.49 1x44 h THR 84 Cb 0.64 0.73 -0.24 0.00 -1.73 0.00 0.00 68.15 67.55 1x44 h THR 84 CO 0.21 0.03 -0.59 0.61 -0.25 0.00 0.00 175.52 175.53 1x44 n GLY 85 N -1.56 1.31 3.58 5.82 0.00 -0.58 -4.51 105.19 109.25 1x44 n GLY 85 Ca 0.05 -0.42 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 -1.78 0.06 0.06 -0.02 0.00 0.10 -4.23 107.32 101.52 1x44 s GLY 86 Ca 0.15 -0.40 -0.20 0.00 0.00 0.00 0.00 44.72 44.27 1x44 s GLY 86 CO -0.08 -0.33 0.46 1.62 0.00 0.00 0.00 173.10 174.76 1x44 s GLN 87 N -3.91 1.01 0.09 2.90 0.74 -1.26 -0.08 119.66 119.14 1x44 s GLN 87 Ca 0.13 -0.38 -0.10 0.00 0.05 0.00 0.00 55.36 55.05 1x44 s GLN 87 Cb -0.01 0.45 0.01 0.00 1.10 0.00 0.00 33.01 34.55 1x44 s GLN 87 CO 0.01 -0.37 0.23 0.45 -0.55 0.00 0.00 175.29 175.07 1x44 s SER 88 N -2.16 0.05 -0.10 6.67 0.15 -0.93 -4.85 113.70 112.52 1x44 s SER 88 Ca -0.04 -0.57 -0.12 0.00 0.70 0.00 0.00 55.95 55.92 1x44 s SER 88 Cb -0.00 0.36 0.03 0.00 -1.71 0.00 0.00 66.02 64.70 1x44 s SER 88 CO -0.04 -0.74 0.32 -0.94 1.20 0.00 0.00 173.24 173.04 1x44 s SER 89 N -2.81 -0.31 0.18 5.45 1.04 -1.26 -1.16 113.70 114.82 1x44 s SER 89 Ca 0.04 0.53 0.03 0.00 0.48 0.00 0.00 55.95 57.03 1x44 s SER 89 Cb 0.04 0.59 -0.01 0.00 0.10 0.00 0.00 66.02 66.75 1x44 s SER 89 CO -0.11 -0.19 0.18 0.00 0.98 0.00 0.00 173.24 174.10 1x44 n ALA 90 N 2.55 0.21 -3.63 5.32 0.00 -0.80 -4.61 120.51 119.54 1x44 n ALA 90 Ca -0.15 -0.96 -0.23 0.00 0.00 0.00 0.00 53.44 52.10 1x44 n ALA 90 Cb 0.57 0.78 -0.17 0.00 0.00 0.00 0.00 19.45 20.63 1x44 n ALA 90 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1x44 s LYS 91 N -2.62 1.16 -0.38 0.00 1.02 -1.26 -3.28 119.74 114.39 1x44 s LYS 91 Ca 0.19 -0.20 -0.04 0.00 0.02 0.00 0.00 55.97 55.94 1x44 s LYS 91 Cb 0.01 -1.13 0.08 0.00 -0.52 0.00 0.00 37.83 36.27 1x44 s LYS 91 CO 0.14 -0.10 0.15 -1.17 -0.92 0.00 0.00 175.35 173.45 1x44 s LEU 92 N 1.05 4.80 -0.18 3.17 2.96 -1.20 -1.28 118.68 128.00 1x44 s LEU 92 Ca -0.08 -1.65 -0.16 0.00 -0.22 0.00 0.00 54.13 52.02 1x44 s LEU 92 Cb -0.14 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.67 1x44 s LEU 92 CO -0.01 -0.45 0.41 -0.44 -1.32 0.00 0.00 176.35 174.55 1x44 s SER 93 N 1.70 6.49 -0.16 3.68 0.01 -0.16 -3.50 113.70 121.76 1x44 s SER 93 Ca 0.03 0.58 -0.04 0.00 1.31 0.00 0.00 55.95 57.82 1x44 s SER 93 Cb -0.22 -2.24 -0.03 0.00 0.21 0.00 0.00 66.02 63.74 1x44 s SER 93 CO -0.01 -0.06 -0.02 -0.69 0.41 0.00 0.00 173.24 172.86 1x44 s VAL 94 N 1.16 4.02 0.35 3.43 1.01 -1.26 -1.26 120.40 127.84 1x44 s VAL 94 Ca 0.20 -0.31 0.08 0.00 0.00 0.00 0.00 61.98 61.95 1x44 s VAL 94 Cb -0.15 -2.76 -0.07 0.00 0.00 0.00 0.00 36.38 33.40 1x44 s VAL 94 CO 0.08 0.49 -0.05 -1.81 0.00 0.00 0.00 175.10 173.81 1x44 s ASP 95 N 0.32 3.57 -0.34 3.32 1.11 -0.52 -4.86 116.67 119.27 1x44 s ASP 95 Ca -0.03 -1.26 -0.08 0.00 0.18 0.00 0.00 52.55 51.37 1x44 s ASP 95 Cb -0.14 -0.33 0.03 0.00 1.07 0.00 0.00 42.92 43.56 1x44 s ASP 95 CO 0.03 -0.32 0.13 -0.76 1.18 0.00 0.00 175.17 175.43 1x44 s LEU 96 N -3.61 4.32 0.22 1.23 1.43 -1.26 -1.47 118.68 119.53 1x44 s LEU 96 Ca 0.33 -1.01 -0.08 0.00 -1.03 0.00 0.00 54.13 52.34 1x44 s LEU 96 Cb 0.05 -1.91 0.32 0.00 0.03 0.00 0.00 46.19 44.68 1x44 s LEU 96 CO 0.16 -0.31 1.73 0.11 0.23 0.00 0.00 176.35 178.27 1x44 h LYS 97 N 8.28 0.36 -5.93 1.70 1.57 -1.97 -3.39 116.57 117.19 1x44 h LYS 97 Ca -0.26 -0.02 -0.57 0.00 -1.87 0.00 0.00 60.65 57.94 1x44 h LYS 97 Cb 1.10 -0.08 -0.06 0.00 0.08 0.00 0.00 32.23 33.26 1x44 h LYS 97 CO 0.62 0.24 0.03 -1.54 -0.57 0.00 0.00 179.45 178.23 1x44 s SER 98 N -5.35 6.89 0.43 0.86 1.04 -1.26 -5.01 113.70 111.29 1x44 s SER 98 Ca -0.13 1.06 -0.21 0.00 0.48 0.00 0.00 55.95 57.16 1x44 s SER 98 Cb 0.18 -2.37 -0.15 0.00 0.10 0.00 0.00 66.02 63.78 1x44 s SER 98 CO 0.75 -0.10 0.11 0.61 0.98 0.00 0.00 173.24 175.59 1x44 n GLY 99 N 3.20 -2.67 0.25 7.32 0.00 -1.26 -4.87 105.19 107.15 1x44 n GLY 99 Ca -0.03 -0.04 -0.10 0.00 0.00 0.00 0.00 46.02 45.85 1x44 n GLY 99 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 h PRO 100 N 0.31 0.75 -4.39 1.61 0.13 -1.95 -3.45 132.00 125.00 1x44 h PRO 100 Ca -0.38 -0.39 -0.60 0.00 -0.87 0.00 0.00 66.00 63.76 1x44 h PRO 100 Cb 1.44 0.01 0.03 0.00 0.13 0.00 0.00 31.00 32.61 1x44 h PRO 100 CO 0.46 1.02 0.18 -1.13 -0.23 0.00 0.00 178.00 178.30 1x44 n SER 101 N -4.04 0.26 -4.90 1.44 3.41 -1.26 -4.90 113.62 103.63 1x44 n SER 101 Ca -0.02 0.86 -0.28 0.00 -0.26 0.00 0.00 58.87 59.16 1x44 n SER 101 Cb 0.54 -0.66 -0.02 0.00 -0.26 0.00 0.00 64.21 63.80 1x44 n SER 101 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1x44 s SER 102 N 0.66 6.42 0.00 4.04 0.15 -1.26 -5.20 113.70 118.51 1x44 s SER 102 Ca 0.70 0.82 0.00 0.00 0.70 0.00 0.00 55.95 58.16 1x44 s SER 102 Cb -0.98 -2.19 0.00 0.00 -1.71 0.00 0.00 66.02 61.14 1x44 s SER 102 CO 0.47 -0.31 0.00 0.61 1.20 0.00 0.00 173.24 175.21