#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 n SER 2 N 0.00 3.81 -4.75 1.61 2.88 -1.26 -4.92 113.62 111.00 1x44 n SER 2 Ca 0.00 1.19 -0.41 0.00 -1.33 0.00 0.00 58.87 58.32 1x44 n SER 2 Cb 0.00 -1.61 -0.02 0.00 -0.75 0.00 0.00 64.21 61.83 1x44 n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x44 s SER 3 N 0.14 6.57 -0.46 -3.46 0.15 -1.26 -4.98 113.70 110.41 1x44 s SER 3 Ca 0.58 2.75 -0.12 0.00 0.70 0.00 0.00 55.95 59.86 1x44 s SER 3 Cb -0.49 -2.63 0.09 0.00 -1.71 0.00 0.00 66.02 61.29 1x44 s SER 3 CO 0.57 -0.76 0.35 -0.83 1.20 0.00 0.00 173.24 173.78 1x44 s GLY 4 N 0.38 2.02 -0.65 9.45 0.00 -1.26 -5.02 107.32 112.23 1x44 s GLY 4 Ca 0.60 -2.27 -0.26 0.00 0.00 0.00 0.00 44.72 42.79 1x44 s GLY 4 CO 0.45 1.06 1.91 -1.35 0.00 0.00 0.00 173.10 175.17 1x44 s SER 5 N 2.60 5.19 -0.03 1.64 1.04 -1.26 -4.84 113.70 118.03 1x44 s SER 5 Ca 0.04 0.23 -0.15 0.00 0.48 0.00 0.00 55.95 56.55 1x44 s SER 5 Cb -0.25 -2.53 -0.08 0.00 0.10 0.00 0.00 66.02 63.25 1x44 s SER 5 CO 0.03 -2.48 0.64 -1.28 0.98 0.00 0.00 173.24 171.13 1x44 h SER 6 N 14.68 -0.46 -3.57 7.02 0.87 -2.02 -3.46 113.55 126.61 1x44 h SER 6 Ca -0.20 0.02 -0.43 0.00 -1.23 0.00 0.00 61.79 59.94 1x44 h SER 6 Cb 1.14 0.12 0.18 0.00 -0.44 0.00 0.00 62.40 63.41 1x44 h SER 6 CO 1.21 -0.05 0.11 -0.83 -0.53 0.00 0.00 176.83 176.74 1x44 s GLY 7 N -2.84 1.55 -0.22 5.77 0.00 -1.26 -4.98 107.32 105.33 1x44 s GLY 7 Ca -0.08 -0.49 -0.09 0.00 0.00 0.00 0.00 44.72 44.06 1x44 s GLY 7 CO 0.24 0.24 0.11 -0.42 0.00 0.00 0.00 173.10 173.27 1x44 s ILE 8 N -2.81 4.98 0.03 0.90 1.01 -1.26 -4.75 121.20 119.30 1x44 s ILE 8 Ca 0.68 0.04 -0.00 0.00 0.00 0.00 0.00 60.65 61.37 1x44 s ILE 8 Cb -0.18 -3.30 -0.04 0.00 0.01 0.00 0.00 42.46 38.95 1x44 s ILE 8 CO 0.59 0.38 0.15 -0.04 0.00 0.00 0.00 174.94 176.02 1x44 s MET 9 N 0.96 3.26 -0.70 2.79 -1.94 -1.25 -1.24 119.30 121.19 1x44 s MET 9 Ca 0.06 -0.46 -0.22 0.00 -1.71 0.00 0.00 55.69 53.35 1x44 s MET 9 Cb -0.14 -2.96 0.07 0.00 2.01 0.00 0.00 34.83 33.81 1x44 s MET 9 CO 0.03 0.63 1.01 0.08 -0.01 0.00 0.00 175.02 176.76 1x44 s VAL 10 N -1.37 4.33 0.20 -6.03 1.01 -1.26 0.20 120.40 117.47 1x44 s VAL 10 Ca 0.29 -0.45 -0.09 0.00 0.00 0.00 0.00 61.98 61.73 1x44 s VAL 10 Cb -0.13 -4.71 0.12 0.00 0.00 0.00 0.00 36.38 31.66 1x44 s VAL 10 CO 0.22 -1.49 1.75 0.71 0.00 0.00 0.00 175.10 176.28 1x44 h THR 11 N 5.98 1.25 -3.67 3.92 1.35 -1.60 -3.40 112.91 116.74 1x44 h THR 11 Ca -0.23 -0.81 -0.67 0.00 -0.55 0.00 0.00 66.41 64.14 1x44 h THR 11 Cb 1.06 0.45 -0.35 0.00 -1.73 0.00 0.00 68.15 67.59 1x44 h THR 11 CO 1.19 0.32 -0.77 -0.75 -0.25 0.00 0.00 175.52 175.26 1x44 s LYS 12 N -5.51 2.51 0.60 4.72 2.20 -0.98 -4.96 119.74 118.32 1x44 s LYS 12 Ca -0.12 -1.19 -0.13 0.00 -0.36 0.00 0.00 55.97 54.17 1x44 s LYS 12 Cb 0.14 -2.94 -0.04 0.00 -1.51 0.00 0.00 37.83 33.48 1x44 s LYS 12 CO 0.82 -0.50 1.03 -0.65 -0.36 0.00 0.00 175.35 175.69 1x44 s GLN 13 N 1.21 3.53 1.15 4.03 -0.21 -1.26 -2.83 119.66 125.27 1x44 s GLN 13 Ca -0.04 0.91 -0.13 0.00 0.02 0.00 0.00 55.36 56.12 1x44 s GLN 13 Cb -0.18 -2.07 0.28 0.00 1.00 0.00 0.00 33.01 32.03 1x44 s GLN 13 CO -0.05 -0.62 1.04 -0.51 -2.12 0.00 0.00 175.29 173.03 1x44 s LEU 14 N -4.84 0.89 -0.01 2.90 1.43 -1.26 -4.93 118.68 112.85 1x44 s LEU 14 Ca 0.58 1.46 0.01 0.00 -1.03 0.00 0.00 54.13 55.14 1x44 s LEU 14 Cb -0.12 -3.39 0.01 0.00 0.03 0.00 0.00 46.19 42.72 1x44 s LEU 14 CO 0.45 -4.10 -0.02 -1.61 0.23 0.00 0.00 176.35 171.31 1x44 s GLU 15 N -4.53 0.26 0.08 1.70 2.02 -1.26 -4.87 118.70 112.10 1x44 s GLU 15 Ca 0.68 -0.05 -0.36 0.00 0.02 0.00 0.00 54.97 55.26 1x44 s GLU 15 Cb -0.24 -0.32 -0.16 0.00 0.10 0.00 0.00 34.13 33.51 1x44 s GLU 15 CO 0.64 -0.00 1.42 -3.47 0.02 0.00 0.00 175.26 173.86 1x44 n ASP 16 N 3.38 2.02 -4.33 -0.19 2.03 -1.26 -4.60 116.55 113.61 1x44 n ASP 16 Ca -0.17 1.11 -0.24 0.00 0.52 0.00 0.00 54.79 56.01 1x44 n ASP 16 Cb 0.56 -1.24 -0.12 0.00 -0.72 0.00 0.00 41.12 39.60 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 0.77 1.85 -0.22 5.18 2.01 0.35 -4.93 115.64 120.65 1x44 s THR 17 Ca 0.84 -1.77 -0.03 0.00 0.31 0.00 0.00 61.69 61.03 1x44 s THR 17 Cb -0.90 -1.77 0.07 0.00 0.01 0.00 0.00 72.50 69.92 1x44 s THR 17 CO 0.46 -0.17 0.08 -0.89 -0.69 0.00 0.00 174.62 173.41 1x44 s THR 18 N -1.60 0.25 0.49 -0.82 2.01 -1.26 -1.06 115.64 113.65 1x44 s THR 18 Ca 0.12 -0.58 0.05 0.00 0.31 0.00 0.00 61.69 61.59 1x44 s THR 18 Cb -0.08 -0.96 -0.01 0.00 0.01 0.00 0.00 72.50 71.47 1x44 s THR 18 CO 0.06 -0.40 0.23 0.00 -0.69 0.00 0.00 174.62 173.82 1x44 s ALA 19 N 1.97 4.06 0.26 7.40 0.00 -0.49 -4.97 121.76 129.99 1x44 s ALA 19 Ca 0.03 -1.34 0.07 0.00 0.00 0.00 0.00 51.96 50.72 1x44 s ALA 19 Cb -0.17 -0.42 -0.03 0.00 0.00 0.00 0.00 23.12 22.50 1x44 s ALA 19 CO -0.17 -0.24 0.26 0.71 0.00 0.00 0.00 175.76 176.32 1x44 s TYR 20 N -2.73 3.17 -0.27 0.00 2.02 -1.26 -1.22 117.35 117.06 1x44 s TYR 20 Ca 0.30 -0.11 -0.28 0.00 -0.37 0.00 0.00 57.07 56.61 1x44 s TYR 20 Cb 0.01 -1.51 -0.05 0.00 -0.40 0.00 0.00 41.96 40.01 1x44 s TYR 20 CO 0.17 0.44 2.24 0.00 -1.57 0.00 0.00 175.55 176.84 1x44 n GLY 22 N 5.80 1.65 3.78 0.00 0.00 -1.18 -4.91 105.19 110.32 1x44 n GLY 22 Ca 0.31 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.56 1.68 -0.29 1.61 0.41 0.08 -4.17 118.70 117.46 1x44 s GLU 23 Ca 0.00 0.57 -0.11 0.00 -0.41 0.00 0.00 54.97 55.02 1x44 s GLU 23 Cb 0.00 -1.88 -0.04 0.00 -1.78 0.00 0.00 34.13 30.44 1x44 s GLU 23 CO 0.00 -1.89 0.18 0.50 -0.49 0.00 0.00 175.26 173.57 1x44 s ARG 24 N -5.15 3.75 0.02 1.61 3.52 -1.26 -1.83 118.95 119.61 1x44 s ARG 24 Ca 0.62 -0.45 -0.14 0.00 -0.13 0.00 0.00 55.73 55.63 1x44 s ARG 24 Cb -0.15 -3.64 -0.06 0.00 -1.56 0.00 0.00 34.95 29.54 1x44 s ARG 24 CO 0.54 -0.26 0.41 0.08 -0.81 0.00 0.00 175.30 175.27 1x44 s VAL 25 N 1.72 5.03 -0.21 7.11 1.01 -0.84 -4.92 120.40 129.30 1x44 s VAL 25 Ca 0.06 0.79 -0.02 0.00 0.00 0.00 0.00 61.98 62.81 1x44 s VAL 25 Cb -0.16 -3.71 0.06 0.00 0.00 0.00 0.00 36.38 32.58 1x44 s VAL 25 CO 0.10 0.53 0.04 -1.61 0.00 0.00 0.00 175.10 174.15 1x44 s GLU 26 N -1.23 0.72 -0.37 2.72 2.02 -1.26 -0.00 118.70 121.29 1x44 s GLU 26 Ca 0.26 -0.51 -0.14 0.00 0.02 0.00 0.00 54.97 54.59 1x44 s GLU 26 Cb -0.16 -2.12 0.00 0.00 0.10 0.00 0.00 34.13 31.95 1x44 s GLU 26 CO 0.14 -0.67 0.28 -0.51 0.02 0.00 0.00 175.26 174.52 1x44 s LEU 27 N 1.81 4.79 0.07 1.80 1.43 -0.18 -4.92 118.68 123.48 1x44 s LEU 27 Ca -0.00 -0.63 0.01 0.00 -1.03 0.00 0.00 54.13 52.48 1x44 s LEU 27 Cb -0.17 -2.16 -0.04 0.00 0.03 0.00 0.00 46.19 43.84 1x44 s LEU 27 CO -0.10 -0.34 0.16 -0.70 0.23 0.00 0.00 176.35 175.60 1x44 s GLU 28 N 1.73 3.23 0.25 1.70 2.12 -1.26 0.09 118.70 126.56 1x44 s GLU 28 Ca 0.06 -0.54 -0.22 0.00 0.36 0.00 0.00 54.97 54.63 1x44 s GLU 28 Cb -0.18 -2.92 0.03 0.00 0.26 0.00 0.00 34.13 31.32 1x44 s GLU 28 CO 0.10 0.59 0.77 0.00 -0.54 0.00 0.00 175.26 176.18 1x44 s GLU 30 N -3.78 0.65 0.29 0.00 2.02 -1.13 -0.64 118.70 116.10 1x44 s GLU 30 Ca 0.11 -0.89 0.01 0.00 0.02 0.00 0.00 54.97 54.22 1x44 s GLU 30 Cb -0.05 -0.42 -0.00 0.00 0.10 0.00 0.00 34.13 33.76 1x44 s GLU 30 CO 0.06 0.07 0.03 1.33 0.02 0.00 0.00 175.26 176.77 1x44 n VAL 31 N 1.20 0.00 0.10 2.63 0.24 -0.75 -2.06 118.33 119.69 1x44 n VAL 31 Ca -0.21 -1.43 -0.22 0.00 -2.04 0.00 0.00 64.34 60.44 1x44 n VAL 31 Cb 0.55 0.36 -0.15 0.00 -1.47 0.00 0.00 33.84 33.13 1x44 n VAL 31 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1x44 h SER 32 N 0.80 0.67 -1.33 -1.34 0.87 0.20 -3.38 113.55 110.05 1x44 h SER 32 Ca -0.23 -0.93 -0.44 0.00 -1.23 0.00 0.00 61.79 58.96 1x44 h SER 32 Cb 0.75 -0.22 0.02 0.00 -0.44 0.00 0.00 62.40 62.52 1x44 h SER 32 CO 0.38 1.56 -0.20 -1.61 -0.53 0.00 0.00 176.83 176.43 1x44 s GLU 33 N -2.55 2.65 0.38 2.24 2.02 -1.26 -4.96 118.70 117.23 1x44 s GLU 33 Ca -0.11 -1.32 0.08 0.00 0.02 0.00 0.00 54.97 53.63 1x44 s GLU 33 Cb 0.03 -2.71 -0.02 0.00 0.10 0.00 0.00 34.13 31.53 1x44 s GLU 33 CO 0.89 -0.47 0.38 0.16 0.02 0.00 0.00 175.26 176.24 1x44 s ASP 34 N -4.45 5.28 -1.40 -0.19 -4.77 -1.26 -4.56 116.67 105.32 1x44 s ASP 34 Ca 0.57 -0.57 -0.13 0.00 -3.30 0.00 0.00 52.55 49.11 1x44 s ASP 34 Cb -0.09 -0.77 0.13 0.00 -1.09 0.00 0.00 42.92 41.11 1x44 s ASP 34 CO 0.35 -0.55 0.33 0.47 0.70 0.00 0.00 175.17 176.47 1x44 n ASP 35 N -1.54 -0.79 -4.93 2.11 9.92 0.65 -4.87 116.55 117.09 1x44 n ASP 35 Ca 0.02 -0.99 -0.26 0.00 -0.53 0.00 0.00 54.79 53.04 1x44 n ASP 35 Cb 0.60 -1.25 0.03 0.00 -0.64 0.00 0.00 41.12 39.87 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 -3.15 3.38 -0.48 2.24 0.00 -1.26 -5.06 121.76 117.43 1x44 s ALA 36 Ca 0.47 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.58 1x44 s ALA 36 Cb -0.27 -2.50 0.13 0.00 0.00 0.00 0.00 23.12 20.47 1x44 s ALA 36 CO 0.80 -0.82 0.28 1.21 0.00 0.00 0.00 175.76 177.22 1x44 s ASN 37 N -4.34 5.16 0.38 0.00 2.47 -1.26 -4.99 114.94 112.37 1x44 s ASN 37 Ca 0.54 -2.38 -0.07 0.00 0.42 0.00 0.00 52.86 51.38 1x44 s ASN 37 Cb -0.10 -1.81 -0.05 0.00 -1.45 0.00 0.00 41.25 37.83 1x44 s ASN 37 CO 0.44 -0.46 0.69 0.68 -3.72 0.00 0.00 177.10 174.73 1x44 s VAL 38 N 0.64 4.91 -0.31 -5.21 -7.23 -1.26 -4.78 120.40 107.15 1x44 s VAL 38 Ca 0.12 0.29 -0.04 0.00 -1.81 0.00 0.00 61.98 60.54 1x44 s VAL 38 Cb -0.22 -3.77 0.04 0.00 0.56 0.00 0.00 36.38 32.99 1x44 s VAL 38 CO -0.04 -0.53 0.04 -0.54 -0.31 0.00 0.00 175.10 173.72 1x44 s LYS 39 N -3.96 2.60 -0.01 4.82 1.02 0.81 -4.92 119.74 120.10 1x44 s LYS 39 Ca 0.47 -1.17 -0.24 0.00 0.02 0.00 0.00 55.97 55.06 1x44 s LYS 39 Cb -0.10 -3.28 -0.05 0.00 -0.52 0.00 0.00 37.83 33.88 1x44 s LYS 39 CO 0.34 -0.60 0.72 -1.58 -0.92 0.00 0.00 175.35 173.31 1x44 s TRP 40 N 1.34 3.65 -0.01 3.18 0.52 -1.26 0.72 118.94 127.09 1x44 s TRP 40 Ca -0.03 1.34 0.06 0.00 0.02 0.00 0.00 56.10 57.49 1x44 s TRP 40 Cb -0.19 -2.80 -0.02 0.00 -1.15 0.00 0.00 33.47 29.32 1x44 s TRP 40 CO 0.00 0.19 -0.18 -0.06 0.02 0.00 0.00 176.95 176.92 1x44 s PHE 41 N 0.36 1.64 -0.75 -1.98 0.40 0.10 -1.88 117.98 115.87 1x44 s PHE 41 Ca 0.38 -0.32 -0.13 0.00 -0.60 0.00 0.00 56.93 56.26 1x44 s PHE 41 Cb -0.19 -1.04 0.20 0.00 0.51 0.00 0.00 43.02 42.49 1x44 s PHE 41 CO 0.20 -0.01 0.68 0.21 0.70 0.00 0.00 175.22 177.01 1x44 s LYS 42 N -0.54 3.39 -0.94 0.44 2.20 0.21 -0.87 119.74 123.62 1x44 s LYS 42 Ca 0.07 -2.32 -0.02 0.00 -0.36 0.00 0.00 55.97 53.34 1x44 s LYS 42 Cb -0.07 -4.34 0.00 0.00 -1.51 0.00 0.00 37.83 31.91 1x44 s LYS 42 CO -0.00 -1.29 0.29 -1.71 -0.36 0.00 0.00 175.35 172.28 1x44 n ASN 43 N 4.18 -4.16 0.00 1.43 2.85 0.27 -2.77 115.26 117.06 1x44 n ASN 43 Ca 0.08 -0.14 0.00 0.00 -0.11 0.00 0.00 54.58 54.41 1x44 n ASN 43 Cb 0.45 -3.10 0.00 0.00 1.24 0.00 0.00 39.78 38.36 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 2.68 3.78 8.20 0.00 -1.26 -4.99 105.19 112.44 1x44 n GLY 44 Ca -0.08 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.57 1x44 n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1x44 s GLU 45 N -0.10 4.38 0.04 1.61 -1.05 -1.11 -4.97 118.70 117.49 1x44 s GLU 45 Ca 0.00 1.45 -0.28 0.00 -0.15 0.00 0.00 54.97 55.99 1x44 s GLU 45 Cb 0.00 -2.69 -0.05 0.00 -0.44 0.00 0.00 34.13 30.95 1x44 s GLU 45 CO 0.00 0.06 0.90 -2.00 0.95 0.00 0.00 175.26 175.17 1x44 s GLU 46 N -2.24 4.58 -0.03 -4.83 2.12 -1.26 0.64 118.70 117.69 1x44 s GLU 46 Ca 0.54 1.30 -0.18 0.00 0.36 0.00 0.00 54.97 56.99 1x44 s GLU 46 Cb -0.21 -3.41 -0.05 0.00 0.26 0.00 0.00 34.13 30.72 1x44 s GLU 46 CO 0.27 0.13 0.50 0.42 -0.54 0.00 0.00 175.26 176.03 1x44 s ILE 47 N 0.39 5.00 -0.50 -3.70 1.01 -0.79 -4.86 121.20 117.77 1x44 s ILE 47 Ca 0.46 1.02 0.04 0.00 0.00 0.00 0.00 60.65 62.17 1x44 s ILE 47 Cb -0.21 -3.82 0.13 0.00 0.01 0.00 0.00 42.46 38.56 1x44 s ILE 47 CO 0.27 0.46 0.24 -0.63 0.00 0.00 0.00 174.94 175.28 1x44 s ILE 48 N -0.35 2.39 0.31 2.92 1.09 -1.26 -4.84 121.20 121.46 1x44 s ILE 48 Ca 0.27 -3.14 -0.05 0.00 -1.10 0.00 0.00 60.65 56.62 1x44 s ILE 48 Cb -0.17 -2.67 0.08 0.00 -1.06 0.00 0.00 42.46 38.64 1x44 s ILE 48 CO 0.14 -0.80 0.28 -0.81 -0.10 0.00 0.00 174.94 173.65 1x44 n PRO 49 N 3.25 -1.57 -1.99 2.79 -0.04 -1.26 -4.85 135.00 131.33 1x44 n PRO 49 Ca 0.05 -0.44 0.00 0.00 -0.04 0.00 0.00 63.50 63.07 1x44 n PRO 49 Cb 0.33 -0.42 0.00 0.00 -0.04 0.00 0.00 33.50 33.37 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 0.61 -0.05 0.17 0.55 0.00 -1.25 -4.82 105.19 100.38 1x44 n GLY 50 Ca 0.04 -1.55 0.02 0.00 0.00 0.00 0.00 46.02 44.52 1x44 n GLY 50 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 h PRO 51 N 2.80 0.00 -0.96 1.61 0.13 -1.96 -3.19 132.00 130.42 1x44 h PRO 51 Ca 0.00 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.57 1x44 h PRO 51 Cb 0.00 0.00 -0.42 0.00 0.13 0.00 0.00 31.00 30.71 1x44 h PRO 51 CO 0.00 0.46 -0.76 1.63 -0.23 0.00 0.00 178.00 179.10 1x44 n LYS 52 N -3.92 3.55 -4.63 0.86 4.76 -1.26 -5.02 118.16 112.50 1x44 n LYS 52 Ca -0.01 -4.24 -0.24 0.00 -2.87 0.00 0.00 58.31 50.94 1x44 n LYS 52 Cb 0.49 -2.27 -0.14 0.00 -1.84 0.00 0.00 35.03 31.27 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 -3.55 2.12 0.41 4.39 0.01 -1.21 -5.02 113.70 110.86 1x44 s SER 53 Ca 0.50 -0.44 0.22 0.00 1.31 0.00 0.00 55.95 57.54 1x44 s SER 53 Cb 0.41 -0.19 0.79 0.00 0.21 0.00 0.00 66.02 67.24 1x44 s SER 53 CO -0.02 0.14 1.77 0.08 0.41 0.00 0.00 173.24 175.62 1x44 h ARG 54 N 5.15 0.00 -5.83 12.44 -0.00 -1.91 -3.43 114.38 120.81 1x44 h ARG 54 Ca -0.39 0.00 -0.61 0.00 -0.00 0.00 0.00 59.98 58.98 1x44 h ARG 54 Cb 1.16 0.00 -0.07 0.00 -0.00 0.00 0.00 29.97 31.06 1x44 h ARG 54 CO 0.45 0.29 -0.25 0.71 -0.00 0.00 0.00 179.97 181.17 1x44 s TYR 55 N -3.60 3.63 -0.25 4.08 2.02 -1.26 -3.20 117.35 118.76 1x44 s TYR 55 Ca 0.01 0.85 -0.02 0.00 -0.37 0.00 0.00 57.07 57.53 1x44 s TYR 55 Cb 0.10 -2.30 0.08 0.00 -0.40 0.00 0.00 41.96 39.44 1x44 s TYR 55 CO 0.66 0.50 0.07 1.03 -1.57 0.00 0.00 175.55 176.25 1x44 s ARG 56 N -0.51 0.58 -0.46 -0.62 0.52 -1.13 -3.87 118.95 113.47 1x44 s ARG 56 Ca 0.22 -0.67 -0.24 0.00 -0.52 0.00 0.00 55.73 54.52 1x44 s ARG 56 Cb -0.15 -1.90 0.03 0.00 0.52 0.00 0.00 34.95 33.45 1x44 s ARG 56 CO 0.10 -0.83 0.85 0.42 0.02 0.00 0.00 175.30 175.86 1x44 s ILE 57 N 1.82 4.56 -0.07 1.52 1.01 -1.26 -2.85 121.20 125.93 1x44 s ILE 57 Ca 0.05 0.53 0.01 0.00 0.00 0.00 0.00 60.65 61.24 1x44 s ILE 57 Cb -0.17 -4.39 -0.03 0.00 0.01 0.00 0.00 42.46 37.89 1x44 s ILE 57 CO -0.19 -0.80 -0.08 -0.60 0.00 0.00 0.00 174.94 173.27 1x44 s ARG 58 N 3.52 2.73 -0.12 2.79 3.52 -1.05 -5.01 118.95 125.33 1x44 s ARG 58 Ca 0.33 -0.56 0.01 0.00 -0.13 0.00 0.00 55.73 55.37 1x44 s ARG 58 Cb -0.11 -2.57 -0.01 0.00 -1.56 0.00 0.00 34.95 30.69 1x44 s ARG 58 CO 0.24 0.65 -0.16 0.54 -0.81 0.00 0.00 175.30 175.77 1x44 s VAL 59 N -0.78 2.81 -0.24 7.11 0.11 -1.26 -0.98 120.40 127.16 1x44 s VAL 59 Ca 0.12 -0.75 -0.02 0.00 -2.93 0.00 0.00 61.98 58.40 1x44 s VAL 59 Cb -0.11 -2.16 0.07 0.00 -1.53 0.00 0.00 36.38 32.66 1x44 s VAL 59 CO 0.01 0.53 0.05 -1.61 -3.33 0.00 0.00 175.10 170.75 1x44 s GLU 60 N 0.32 0.79 6.05 1.54 2.02 -0.17 -5.02 118.70 124.23 1x44 s GLU 60 Ca -0.12 -0.72 0.00 0.00 0.02 0.00 0.00 54.97 54.15 1x44 s GLU 60 Cb -0.16 -2.11 0.00 0.00 0.10 0.00 0.00 34.13 31.96 1x44 s GLU 60 CO 0.06 -0.76 0.00 0.41 0.02 0.00 0.00 175.26 174.99 1x44 n GLY 61 N 4.94 1.42 0.44 -1.39 0.00 -1.26 -1.23 105.19 108.11 1x44 n GLY 61 Ca -0.07 0.30 0.06 0.00 0.00 0.00 0.00 46.02 46.31 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 0.33 2.57 -4.39 1.61 5.02 -1.26 -0.25 118.16 121.79 1x44 n LYS 62 Ca 0.00 -2.26 -0.20 0.00 -2.02 0.00 0.00 58.31 53.83 1x44 n LYS 62 Cb 0.00 -1.42 -0.15 0.00 -0.02 0.00 0.00 35.03 33.44 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 -1.91 0.94 0.24 1.97 -2.85 -0.36 -1.82 119.74 115.96 1x44 s LYS 63 Ca 0.25 -0.31 0.06 0.00 -1.00 0.00 0.00 55.97 54.97 1x44 s LYS 63 Cb 0.19 -0.88 -0.03 0.00 -2.06 0.00 0.00 37.83 35.04 1x44 s LYS 63 CO 0.07 0.12 0.27 -1.01 0.10 0.00 0.00 175.35 174.90 1x44 s HIS 64 N 0.16 3.27 -0.21 1.78 3.76 0.18 -1.00 115.29 123.24 1x44 s HIS 64 Ca -0.03 -0.06 -0.04 0.00 -0.15 0.00 0.00 55.06 54.78 1x44 s HIS 64 Cb -0.08 -1.48 0.08 0.00 1.11 0.00 0.00 32.58 32.20 1x44 s HIS 64 CO 0.00 0.48 0.14 0.42 -0.85 0.00 0.00 174.74 174.94 1x44 s ILE 65 N -2.05 -0.16 -0.53 0.60 1.09 -0.16 -1.24 121.20 118.76 1x44 s ILE 65 Ca 0.33 -0.27 -0.19 0.00 -1.10 0.00 0.00 60.65 59.42 1x44 s ILE 65 Cb -0.08 -0.69 0.07 0.00 -1.06 0.00 0.00 42.46 40.69 1x44 s ILE 65 CO 0.27 -0.35 0.66 -0.22 -0.10 0.00 0.00 174.94 175.20 1x44 s LEU 66 N 2.19 5.00 0.08 2.97 2.96 0.11 -2.53 118.68 129.47 1x44 s LEU 66 Ca 0.05 -1.00 -0.15 0.00 -0.22 0.00 0.00 54.13 52.81 1x44 s LEU 66 Cb -0.16 -2.43 -0.06 0.00 0.50 0.00 0.00 46.19 44.04 1x44 s LEU 66 CO -0.16 -0.96 0.50 -0.51 -1.32 0.00 0.00 176.35 173.90 1x44 s ILE 67 N 2.73 4.89 -0.30 6.68 -1.16 -1.13 -1.01 121.20 131.89 1x44 s ILE 67 Ca 0.15 0.90 0.00 0.00 -0.51 0.00 0.00 60.65 61.20 1x44 s ILE 67 Cb -0.20 -3.77 0.09 0.00 0.61 0.00 0.00 42.46 39.20 1x44 s ILE 67 CO 0.11 0.43 0.06 -0.63 -2.81 0.00 0.00 174.94 172.10 1x44 s ILE 68 N -1.25 1.24 0.03 2.00 1.01 1.00 -2.82 121.20 122.41 1x44 s ILE 68 Ca 0.31 -1.52 -0.30 0.00 0.00 0.00 0.00 60.65 59.14 1x44 s ILE 68 Cb -0.17 -1.86 -0.05 0.00 0.01 0.00 0.00 42.46 40.39 1x44 s ILE 68 CO 0.17 -0.55 1.25 -1.61 0.00 0.00 0.00 174.94 174.20 1x44 s GLU 69 N 1.45 4.38 -0.32 2.79 0.41 -1.19 -1.98 118.70 124.25 1x44 s GLU 69 Ca 0.07 1.81 -0.08 0.00 -0.41 0.00 0.00 54.97 56.36 1x44 s GLU 69 Cb -0.18 -3.41 0.01 0.00 -1.78 0.00 0.00 34.13 28.77 1x44 s GLU 69 CO -0.18 -0.36 0.39 0.41 -0.49 0.00 0.00 175.26 175.04 1x44 n GLY 70 N 3.33 -1.05 3.53 -1.39 0.00 -1.16 -4.91 105.19 103.55 1x44 n GLY 70 Ca 0.10 0.65 -0.42 0.00 0.00 0.00 0.00 46.02 46.35 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 -2.23 2.91 0.95 4.61 0.00 -0.76 -4.72 121.76 122.51 1x44 s ALA 71 Ca 0.12 -2.38 -0.15 0.00 0.00 0.00 0.00 51.96 49.56 1x44 s ALA 71 Cb -0.03 -4.37 0.20 0.00 0.00 0.00 0.00 23.12 18.91 1x44 s ALA 71 CO 0.49 -3.41 1.30 0.95 0.00 0.00 0.00 175.76 175.09 1x44 s THR 72 N 4.32 2.01 0.46 0.00 -4.23 -1.26 -3.13 115.64 113.81 1x44 s THR 72 Ca 0.41 -0.05 0.14 0.00 -1.18 0.00 0.00 61.69 61.01 1x44 s THR 72 Cb -0.02 -2.96 0.30 0.00 1.34 0.00 0.00 72.50 71.16 1x44 s THR 72 CO -0.09 0.00 2.05 0.11 -0.54 0.00 0.00 174.62 176.15 1x44 h LYS 73 N -1.58 0.29 -0.01 3.99 6.56 -1.94 -1.07 116.57 122.81 1x44 h LYS 73 Ca -0.44 -0.02 -0.19 0.00 -1.06 0.00 0.00 60.65 58.95 1x44 h LYS 73 Cb 1.23 -0.07 -0.01 0.00 -0.57 0.00 0.00 32.23 32.82 1x44 h LYS 73 CO 0.37 0.19 -0.82 0.00 -2.06 0.00 0.00 179.45 177.13 1x44 h ALA 74 N 1.80 0.58 -0.01 3.86 0.00 -1.98 -3.13 119.26 120.38 1x44 h ALA 74 Ca 0.16 -0.69 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1x44 h ALA 74 Cb 0.27 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1x44 h ALA 74 CO -0.03 0.88 0.01 -0.44 0.00 0.00 0.00 179.25 179.66 1x44 h ASP 75 N 0.12 0.00 -0.52 0.00 5.19 -1.53 -3.38 116.42 116.30 1x44 h ASP 75 Ca -0.04 0.00 -0.15 0.00 -0.62 0.00 0.00 57.03 56.22 1x44 h ASP 75 Cb 1.43 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.91 1x44 h ASP 75 CO 0.13 0.00 0.38 0.00 -3.12 0.00 0.00 179.24 176.63 1x44 s ALA 76 N -5.05 1.17 0.24 3.45 0.00 -1.15 -4.86 121.76 115.56 1x44 s ALA 76 Ca -0.05 -1.19 -0.04 0.00 0.00 0.00 0.00 51.96 50.69 1x44 s ALA 76 Cb 0.17 -4.57 -0.03 0.00 0.00 0.00 0.00 23.12 18.69 1x44 s ALA 76 CO 0.67 -5.40 0.27 0.00 0.00 0.00 0.00 175.76 171.30 1x44 s ALA 77 N 12.50 0.82 -0.68 0.00 0.00 -1.19 -4.90 121.76 128.30 1x44 s ALA 77 Ca 0.81 -1.50 -0.27 0.00 0.00 0.00 0.00 51.96 51.00 1x44 s ALA 77 Cb -0.09 1.29 0.01 0.00 0.00 0.00 0.00 23.12 24.33 1x44 s ALA 77 CO 0.04 -0.69 1.45 -2.00 0.00 0.00 0.00 175.76 174.56 1x44 s GLU 78 N -3.94 3.05 -0.32 0.00 2.12 -1.26 -3.30 118.70 115.05 1x44 s GLU 78 Ca 0.34 0.07 -0.23 0.00 0.36 0.00 0.00 54.97 55.51 1x44 s GLU 78 Cb 0.04 -4.23 0.00 0.00 0.26 0.00 0.00 34.13 30.20 1x44 s GLU 78 CO 0.14 -2.28 0.79 0.71 -0.54 0.00 0.00 175.26 174.07 1x44 s TYR 79 N 6.67 3.18 -0.03 5.30 1.51 -1.22 0.97 117.35 133.72 1x44 s TYR 79 Ca 0.46 0.75 0.05 0.00 -1.01 0.00 0.00 57.07 57.32 1x44 s TYR 79 Cb -0.10 -3.26 -0.01 0.00 -0.11 0.00 0.00 41.96 38.48 1x44 s TYR 79 CO 0.18 -0.61 -0.19 -1.12 -1.11 0.00 0.00 175.55 172.70 1x44 s SER 80 N 1.67 2.37 0.20 2.29 0.01 -0.05 -1.13 113.70 119.06 1x44 s SER 80 Ca 0.32 -0.38 0.04 0.00 1.31 0.00 0.00 55.95 57.24 1x44 s SER 80 Cb -0.14 -0.50 -0.03 0.00 0.21 0.00 0.00 66.02 65.56 1x44 s SER 80 CO 0.14 0.21 0.32 0.68 0.41 0.00 0.00 173.24 174.99 1x44 s VAL 81 N -0.20 5.28 -0.05 3.43 -7.23 0.37 0.01 120.40 122.01 1x44 s VAL 81 Ca 0.01 -0.85 -0.01 0.00 -1.81 0.00 0.00 61.98 59.32 1x44 s VAL 81 Cb -0.10 -3.80 0.03 0.00 0.56 0.00 0.00 36.38 33.06 1x44 s VAL 81 CO 0.01 -0.22 0.00 -0.32 -0.31 0.00 0.00 175.10 174.27 1x44 s MET 82 N -3.63 0.46 0.48 4.82 1.75 0.22 -2.20 119.30 121.20 1x44 s MET 82 Ca 0.34 0.12 0.02 0.00 -1.25 0.00 0.00 55.69 54.92 1x44 s MET 82 Cb -0.10 -0.77 0.02 0.00 2.84 0.00 0.00 34.83 36.82 1x44 s MET 82 CO 0.29 -0.24 0.16 0.25 -0.65 0.00 0.00 175.02 174.83 1x44 n THR 83 N 4.80 0.00 -0.07 10.11 -2.24 0.70 -0.13 114.28 127.45 1x44 n THR 83 Ca -0.13 -2.10 0.08 0.00 -2.27 0.00 0.00 64.05 59.62 1x44 n THR 83 Cb 0.50 0.22 0.44 0.00 -2.10 0.00 0.00 70.33 69.39 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 0.98 1.01 -0.40 4.28 1.35 -1.86 -3.29 112.91 114.97 1x44 h THR 84 Ca -0.36 -0.19 -0.25 0.00 -0.55 0.00 0.00 66.41 65.06 1x44 h THR 84 Cb 1.16 0.42 -0.29 0.00 -1.73 0.00 0.00 68.15 67.71 1x44 h THR 84 CO 0.58 0.10 -0.79 0.61 -0.25 0.00 0.00 175.52 175.77 1x44 n GLY 85 N -1.49 1.66 3.54 5.82 0.00 -1.08 -4.60 105.19 109.05 1x44 n GLY 85 Ca 0.07 -0.72 -0.07 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.45 -0.39 -0.02 -0.02 0.00 -0.37 -3.80 107.32 100.27 1x44 s GLY 86 Ca 0.22 1.29 -0.20 0.00 0.00 0.00 0.00 44.72 46.03 1x44 s GLY 86 CO -0.05 0.44 0.43 -0.86 0.00 0.00 0.00 173.10 173.06 1x44 s GLN 87 N -2.77 0.82 0.08 2.90 1.03 -1.26 -0.22 119.66 120.24 1x44 s GLN 87 Ca 0.07 -0.08 -0.08 0.00 0.04 0.00 0.00 55.36 55.30 1x44 s GLN 87 Cb -0.01 0.37 -0.00 0.00 0.03 0.00 0.00 33.01 33.40 1x44 s GLN 87 CO -0.07 -0.25 0.18 0.45 -2.54 0.00 0.00 175.29 173.06 1x44 s SER 88 N -1.39 0.12 0.01 12.60 0.15 -0.94 -4.90 113.70 119.37 1x44 s SER 88 Ca -0.12 -0.61 -0.07 0.00 0.70 0.00 0.00 55.95 55.86 1x44 s SER 88 Cb -0.03 0.32 -0.00 0.00 -1.71 0.00 0.00 66.02 64.60 1x44 s SER 88 CO 0.05 -0.68 0.12 -0.44 1.20 0.00 0.00 173.24 173.48 1x44 s SER 89 N -2.70 0.07 0.26 5.45 0.01 -1.26 -0.48 113.70 115.05 1x44 s SER 89 Ca 0.03 -0.30 0.05 0.00 1.31 0.00 0.00 55.95 57.04 1x44 s SER 89 Cb 0.04 0.20 -0.02 0.00 0.21 0.00 0.00 66.02 66.45 1x44 s SER 89 CO -0.09 -0.40 0.24 0.00 0.41 0.00 0.00 173.24 173.39 1x44 n ALA 90 N 1.28 0.48 -3.77 1.44 0.00 -0.28 -4.43 120.51 115.24 1x44 n ALA 90 Ca -0.22 -1.50 -0.27 0.00 0.00 0.00 0.00 53.44 51.45 1x44 n ALA 90 Cb 0.56 1.22 -0.17 0.00 0.00 0.00 0.00 19.45 21.06 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 -3.02 0.77 -0.21 0.00 1.02 -1.26 -3.39 119.74 113.65 1x44 s LYS 91 Ca 0.30 -0.34 -0.06 0.00 0.02 0.00 0.00 55.97 55.89 1x44 s LYS 91 Cb 0.01 -1.88 -0.03 0.00 -0.52 0.00 0.00 37.83 35.41 1x44 s LYS 91 CO 0.22 -0.54 0.04 -1.17 -0.92 0.00 0.00 175.35 172.97 1x44 s LEU 92 N 1.84 3.45 -0.13 3.17 2.96 -1.21 -0.50 118.68 128.26 1x44 s LEU 92 Ca 0.00 -0.14 0.01 0.00 -0.22 0.00 0.00 54.13 53.79 1x44 s LEU 92 Cb -0.16 -1.89 -0.00 0.00 0.50 0.00 0.00 46.19 44.64 1x44 s LEU 92 CO -0.07 0.05 -0.18 -0.55 -1.32 0.00 0.00 176.35 174.28 1x44 s SER 93 N 1.10 3.51 -0.16 3.68 0.15 -0.22 -3.15 113.70 118.60 1x44 s SER 93 Ca 0.03 -0.48 -0.06 0.00 0.70 0.00 0.00 55.95 56.14 1x44 s SER 93 Cb -0.14 -1.52 -0.04 0.00 -1.71 0.00 0.00 66.02 62.61 1x44 s SER 93 CO 0.03 0.12 0.06 -0.69 1.20 0.00 0.00 173.24 173.95 1x44 s VAL 94 N 0.59 4.75 0.28 4.45 1.01 -1.26 -1.39 120.40 128.84 1x44 s VAL 94 Ca -0.10 -0.05 0.04 0.00 0.00 0.00 0.00 61.98 61.86 1x44 s VAL 94 Cb -0.16 -3.11 -0.06 0.00 0.00 0.00 0.00 36.38 33.05 1x44 s VAL 94 CO 0.03 0.50 0.02 -1.81 0.00 0.00 0.00 175.10 173.84 1x44 s ASP 95 N 0.04 2.19 -0.28 3.32 1.11 -0.35 -4.87 116.67 117.83 1x44 s ASP 95 Ca 0.05 -1.28 -0.10 0.00 0.18 0.00 0.00 52.55 51.40 1x44 s ASP 95 Cb -0.12 -0.05 -0.04 0.00 1.07 0.00 0.00 42.92 43.77 1x44 s ASP 95 CO 0.01 -0.53 0.17 -0.76 1.18 0.00 0.00 175.17 175.24 1x44 s LEU 96 N -3.40 3.93 -0.56 1.23 1.43 -1.26 0.06 118.68 120.10 1x44 s LEU 96 Ca 0.32 -0.09 -0.24 0.00 -1.03 0.00 0.00 54.13 53.10 1x44 s LEU 96 Cb 0.07 -2.08 0.04 0.00 0.03 0.00 0.00 46.19 44.25 1x44 s LEU 96 CO 0.12 -0.06 0.94 -0.75 0.23 0.00 0.00 176.35 176.83 1x44 s LYS 97 N 1.72 3.30 -0.40 1.70 2.20 -1.26 -5.00 119.74 122.00 1x44 s LYS 97 Ca 0.07 -0.34 -0.07 0.00 -0.36 0.00 0.00 55.97 55.27 1x44 s LYS 97 Cb -0.16 -4.07 0.08 0.00 -1.51 0.00 0.00 37.83 32.17 1x44 s LYS 97 CO 0.09 -1.52 0.22 -1.12 -0.36 0.00 0.00 175.35 172.66 1x44 s SER 98 N 2.94 5.48 0.18 1.43 0.01 -1.26 -5.06 113.70 117.42 1x44 s SER 98 Ca 0.29 -1.59 -0.13 0.00 1.31 0.00 0.00 55.95 55.83 1x44 s SER 98 Cb -0.13 -1.93 0.01 0.00 0.21 0.00 0.00 66.02 64.18 1x44 s SER 98 CO 0.18 -0.51 0.41 -0.83 0.41 0.00 0.00 173.24 172.89 1x44 s GLY 99 N 1.98 0.16 -0.71 3.44 0.00 -1.26 -5.10 107.32 105.83 1x44 s GLY 99 Ca 0.03 -0.52 -0.26 0.00 0.00 0.00 0.00 44.72 43.97 1x44 s GLY 99 CO 0.00 -0.53 1.89 2.56 0.00 0.00 0.00 173.10 177.02 1x44 s PRO 100 N -3.91 2.60 0.45 2.90 0.04 -1.26 -4.96 135.00 130.86 1x44 s PRO 100 Ca 0.12 0.31 -0.25 0.00 0.04 0.00 0.00 61.00 61.23 1x44 s PRO 100 Cb 0.01 -4.61 -0.09 0.00 0.04 0.00 0.00 34.50 29.85 1x44 s PRO 100 CO -0.02 -2.95 1.31 0.43 0.04 0.00 0.00 177.00 175.82 1x44 n SER 101 N 13.16 2.72 -0.10 6.66 7.64 -1.26 -4.95 113.62 137.49 1x44 n SER 101 Ca 0.27 1.09 -0.24 0.00 1.01 0.00 0.00 58.87 61.00 1x44 n SER 101 Cb 0.50 -1.53 -0.11 0.00 -1.01 0.00 0.00 64.21 62.06 1x44 n SER 101 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1x44 n SER 102 N -0.04 1.92 -0.03 6.43 2.88 -1.26 -5.33 113.62 118.18 1x44 n SER 102 Ca 0.07 0.35 0.16 0.00 -1.33 0.00 0.00 58.87 58.12 1x44 n SER 102 Cb 0.41 -0.90 0.93 0.00 -0.75 0.00 0.00 64.21 63.90 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42