#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 -3.14 -4.61 1.61 7.64 -1.26 -4.81 113.62 109.04 1x44 n SER 2 Ca 0.00 -0.46 -0.43 0.00 1.01 0.00 0.00 58.87 58.99 1x44 n SER 2 Cb 0.00 -0.89 -0.02 0.00 -1.01 0.00 0.00 64.21 62.29 1x44 n SER 2 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1x44 s SER 3 N -2.27 6.27 0.00 6.43 0.15 -1.26 -4.14 113.70 118.87 1x44 s SER 3 Ca 0.50 1.18 0.00 0.00 0.70 0.00 0.00 55.95 58.33 1x44 s SER 3 Cb -0.10 -2.53 0.00 0.00 -1.71 0.00 0.00 66.02 61.68 1x44 s SER 3 CO 0.47 -1.43 0.00 0.61 1.20 0.00 0.00 173.24 174.09 1x44 n GLY 4 N 4.99 2.02 3.83 9.45 0.00 -1.26 -4.99 105.19 119.22 1x44 n GLY 4 Ca 0.19 -0.67 -0.07 0.00 0.00 0.00 0.00 46.02 45.46 1x44 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 s SER 5 N -4.00 -0.03 -0.30 1.61 0.01 -1.26 -5.14 113.70 104.59 1x44 s SER 5 Ca 0.00 -0.94 -0.09 0.00 1.31 0.00 0.00 55.95 56.23 1x44 s SER 5 Cb 0.00 0.74 -0.01 0.00 0.21 0.00 0.00 66.02 66.96 1x44 s SER 5 CO 0.00 -1.45 0.13 -0.55 0.41 0.00 0.00 173.24 171.78 1x44 s SER 6 N -3.12 5.44 0.27 2.44 0.15 -1.26 -4.63 113.70 112.99 1x44 s SER 6 Ca 0.16 -0.48 -0.21 0.00 0.70 0.00 0.00 55.95 56.13 1x44 s SER 6 Cb -0.04 -1.98 0.02 0.00 -1.71 0.00 0.00 66.02 62.31 1x44 s SER 6 CO 0.09 -0.16 0.69 -0.83 1.20 0.00 0.00 173.24 174.23 1x44 s GLY 7 N 1.60 -0.08 -0.16 9.45 0.00 -1.26 -4.86 107.32 112.01 1x44 s GLY 7 Ca 0.05 -0.30 -0.08 0.00 0.00 0.00 0.00 44.72 44.39 1x44 s GLY 7 CO 0.05 -0.11 0.11 -0.42 0.00 0.00 0.00 173.10 172.73 1x44 s ILE 8 N -3.92 5.23 -0.09 0.90 1.01 -1.26 -4.75 121.20 118.32 1x44 s ILE 8 Ca 0.11 0.12 -0.02 0.00 0.00 0.00 0.00 60.65 60.86 1x44 s ILE 8 Cb -0.05 -3.33 -0.03 0.00 0.01 0.00 0.00 42.46 39.05 1x44 s ILE 8 CO 0.06 0.51 -0.01 -0.04 0.00 0.00 0.00 174.94 175.46 1x44 s MET 9 N -0.16 3.02 -0.75 2.79 -1.94 -1.26 -1.45 119.30 119.55 1x44 s MET 9 Ca 0.10 -0.43 -0.26 0.00 -1.71 0.00 0.00 55.69 53.38 1x44 s MET 9 Cb -0.12 -2.78 0.04 0.00 2.01 0.00 0.00 34.83 33.98 1x44 s MET 9 CO 0.01 0.65 1.23 0.08 -0.01 0.00 0.00 175.02 176.98 1x44 s VAL 10 N -0.75 3.87 0.25 -6.03 1.01 -1.26 0.14 120.40 117.63 1x44 s VAL 10 Ca 0.12 0.14 -0.02 0.00 0.00 0.00 0.00 61.98 62.21 1x44 s VAL 10 Cb -0.11 -4.89 0.10 0.00 0.00 0.00 0.00 36.38 31.48 1x44 s VAL 10 CO 0.02 -1.79 1.74 0.71 0.00 0.00 0.00 175.10 175.79 1x44 h THR 11 N 6.08 1.25 -3.12 3.92 1.35 -1.68 -3.41 112.91 117.30 1x44 h THR 11 Ca -0.23 -1.04 -0.67 0.00 -0.55 0.00 0.00 66.41 63.92 1x44 h THR 11 Cb 1.05 0.92 -0.34 0.00 -1.73 0.00 0.00 68.15 68.05 1x44 h THR 11 CO 1.27 0.36 -0.84 -0.75 -0.25 0.00 0.00 175.52 175.32 1x44 s LYS 12 N -4.94 3.03 0.23 4.72 2.20 -1.13 -4.95 119.74 118.90 1x44 s LYS 12 Ca -0.09 -0.81 -0.13 0.00 -0.36 0.00 0.00 55.97 54.57 1x44 s LYS 12 Cb 0.14 -2.64 -0.08 0.00 -1.51 0.00 0.00 37.83 33.75 1x44 s LYS 12 CO 0.81 -0.22 0.61 -0.65 -0.36 0.00 0.00 175.35 175.55 1x44 s GLN 13 N 1.31 3.94 0.47 4.03 -0.21 -1.26 -2.90 119.66 125.05 1x44 s GLN 13 Ca 0.05 0.49 -0.23 0.00 0.02 0.00 0.00 55.36 55.68 1x44 s GLN 13 Cb -0.13 -2.69 -0.08 0.00 1.00 0.00 0.00 33.01 31.10 1x44 s GLN 13 CO -0.12 0.33 1.19 1.28 -2.12 0.00 0.00 175.29 175.85 1x44 n LEU 14 N 0.15 3.95 -4.51 2.90 4.77 -1.26 -4.93 117.00 118.07 1x44 n LEU 14 Ca -0.01 1.02 -0.33 0.00 -0.03 0.00 0.00 56.01 56.66 1x44 n LEU 14 Cb 0.52 -1.47 -0.12 0.00 -2.33 0.00 0.00 43.42 40.02 1x44 n LEU 14 CO 0.43 -0.99 -0.39 -1.83 -1.33 0.00 0.00 177.39 173.27 1x44 s GLU 15 N -2.37 3.07 0.02 3.23 -1.05 -1.26 -4.73 118.70 115.61 1x44 s GLU 15 Ca 0.66 -0.59 -0.39 0.00 -0.15 0.00 0.00 54.97 54.50 1x44 s GLU 15 Cb -0.49 -2.65 -0.18 0.00 -0.44 0.00 0.00 34.13 30.37 1x44 s GLU 15 CO 0.54 0.47 1.23 -3.47 0.95 0.00 0.00 175.26 174.99 1x44 n ASP 16 N 2.81 0.89 -4.26 0.83 2.03 -1.26 -4.78 116.55 112.80 1x44 n ASP 16 Ca -0.18 1.14 -0.30 0.00 0.52 0.00 0.00 54.79 55.97 1x44 n ASP 16 Cb 0.53 -1.06 -0.16 0.00 -0.72 0.00 0.00 41.12 39.71 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 0.42 1.91 -0.31 5.18 2.01 -0.76 -4.98 115.64 119.11 1x44 s THR 17 Ca 0.88 -1.02 0.03 0.00 0.31 0.00 0.00 61.69 61.90 1x44 s THR 17 Cb -1.12 -1.60 0.09 0.00 0.01 0.00 0.00 72.50 69.88 1x44 s THR 17 CO 0.53 0.54 0.01 -0.89 -0.69 0.00 0.00 174.62 174.12 1x44 s THR 18 N -0.39 2.07 0.46 -0.82 2.01 -1.26 -1.94 115.64 115.78 1x44 s THR 18 Ca 0.04 -2.03 0.06 0.00 0.31 0.00 0.00 61.69 60.07 1x44 s THR 18 Cb -0.11 -2.44 -0.02 0.00 0.01 0.00 0.00 72.50 69.94 1x44 s THR 18 CO 0.01 -0.45 0.26 0.00 -0.69 0.00 0.00 174.62 173.74 1x44 s ALA 19 N 1.04 3.95 0.19 7.40 0.00 -0.66 -4.99 121.76 128.69 1x44 s ALA 19 Ca 0.05 -1.67 0.06 0.00 0.00 0.00 0.00 51.96 50.40 1x44 s ALA 19 Cb -0.19 -0.53 -0.04 0.00 0.00 0.00 0.00 23.12 22.36 1x44 s ALA 19 CO -0.09 -0.24 0.16 0.71 0.00 0.00 0.00 175.76 176.30 1x44 s TYR 20 N -2.66 3.15 -0.45 0.00 2.02 -1.26 -1.25 117.35 116.90 1x44 s TYR 20 Ca 0.37 -0.04 -0.30 0.00 -0.37 0.00 0.00 57.07 56.73 1x44 s TYR 20 Cb 0.01 -1.48 -0.10 0.00 -0.40 0.00 0.00 41.96 39.99 1x44 s TYR 20 CO 0.21 0.52 2.35 0.00 -1.57 0.00 0.00 175.55 177.06 1x44 n GLY 22 N 6.17 2.56 3.56 0.00 0.00 -0.18 -4.87 105.19 112.43 1x44 n GLY 22 Ca 0.40 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.35 -0.77 -0.23 1.61 0.41 0.11 -4.01 118.70 115.47 1x44 s GLU 23 Ca 0.00 0.39 -0.07 0.00 -0.41 0.00 0.00 54.97 54.88 1x44 s GLU 23 Cb 0.00 -1.61 -0.03 0.00 -1.78 0.00 0.00 34.13 30.71 1x44 s GLU 23 CO 0.00 -3.51 0.05 0.50 -0.49 0.00 0.00 175.26 171.81 1x44 s ARG 24 N -4.95 3.65 0.08 1.61 3.52 -1.26 -0.04 118.95 121.55 1x44 s ARG 24 Ca 0.68 -0.49 -0.11 0.00 -0.13 0.00 0.00 55.73 55.68 1x44 s ARG 24 Cb -0.18 -3.24 -0.06 0.00 -1.56 0.00 0.00 34.95 29.91 1x44 s ARG 24 CO 0.59 -0.11 0.43 0.08 -0.81 0.00 0.00 175.30 175.47 1x44 s VAL 25 N 1.39 5.04 -0.26 7.11 1.01 -1.05 -4.90 120.40 128.73 1x44 s VAL 25 Ca 0.05 0.58 -0.02 0.00 0.00 0.00 0.00 61.98 62.60 1x44 s VAL 25 Cb -0.15 -3.67 0.08 0.00 0.00 0.00 0.00 36.38 32.64 1x44 s VAL 25 CO 0.03 0.33 0.07 -1.61 0.00 0.00 0.00 175.10 173.92 1x44 s GLU 26 N -1.77 0.67 -0.41 2.72 2.02 -1.26 -0.57 118.70 120.10 1x44 s GLU 26 Ca 0.32 -0.77 -0.18 0.00 0.02 0.00 0.00 54.97 54.36 1x44 s GLU 26 Cb -0.15 -1.96 0.02 0.00 0.10 0.00 0.00 34.13 32.14 1x44 s GLU 26 CO 0.17 -0.85 0.49 -0.51 0.02 0.00 0.00 175.26 174.59 1x44 s LEU 27 N 1.75 4.70 0.14 1.80 1.43 -0.50 -4.91 118.68 123.10 1x44 s LEU 27 Ca 0.05 -0.50 0.02 0.00 -1.03 0.00 0.00 54.13 52.67 1x44 s LEU 27 Cb -0.17 -2.49 -0.04 0.00 0.03 0.00 0.00 46.19 43.52 1x44 s LEU 27 CO -0.20 -0.61 0.27 -0.70 0.23 0.00 0.00 176.35 175.35 1x44 s GLU 28 N 2.33 3.41 0.16 1.70 2.12 -1.26 -0.74 118.70 126.42 1x44 s GLU 28 Ca 0.15 -0.60 -0.24 0.00 0.36 0.00 0.00 54.97 54.64 1x44 s GLU 28 Cb -0.16 -2.95 0.07 0.00 0.26 0.00 0.00 34.13 31.35 1x44 s GLU 28 CO 0.15 0.53 1.01 0.00 -0.54 0.00 0.00 175.26 176.40 1x44 s GLU 30 N -2.77 0.63 0.37 0.00 2.02 -1.14 -0.81 118.70 116.99 1x44 s GLU 30 Ca 0.16 -1.21 0.03 0.00 0.02 0.00 0.00 54.97 53.98 1x44 s GLU 30 Cb -0.02 0.22 -0.01 0.00 0.10 0.00 0.00 34.13 34.42 1x44 s GLU 30 CO 0.03 -0.12 0.13 1.33 0.02 0.00 0.00 175.26 176.65 1x44 n VAL 31 N 0.10 0.00 0.11 2.63 0.24 -0.90 -2.40 118.33 118.11 1x44 n VAL 31 Ca -0.14 -2.11 -0.22 0.00 -2.04 0.00 0.00 64.34 59.83 1x44 n VAL 31 Cb 0.61 0.75 -0.15 0.00 -1.47 0.00 0.00 33.84 33.58 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 1.43 0.67 -1.95 -1.34 0.87 0.94 -3.39 113.55 110.79 1x44 h SER 32 Ca -0.29 -0.79 -0.46 0.00 -1.23 0.00 0.00 61.79 59.02 1x44 h SER 32 Cb 1.08 -0.22 0.06 0.00 -0.44 0.00 0.00 62.40 62.88 1x44 h SER 32 CO 0.45 1.64 0.00 -1.61 -0.53 0.00 0.00 176.83 176.78 1x44 s GLU 33 N -2.61 2.13 0.35 2.24 2.02 -1.26 -4.96 118.70 116.61 1x44 s GLU 33 Ca -0.10 -1.13 0.08 0.00 0.02 0.00 0.00 54.97 53.84 1x44 s GLU 33 Cb 0.05 -2.47 -0.03 0.00 0.10 0.00 0.00 34.13 31.78 1x44 s GLU 33 CO 0.90 -1.04 0.24 0.16 0.02 0.00 0.00 175.26 175.54 1x44 s ASP 34 N -4.61 4.99 -1.14 -0.19 1.47 -1.26 -4.58 116.67 111.36 1x44 s ASP 34 Ca 0.62 -0.65 -0.14 0.00 1.18 0.00 0.00 52.55 53.56 1x44 s ASP 34 Cb -0.07 -0.82 0.14 0.00 -0.34 0.00 0.00 42.92 41.83 1x44 s ASP 34 CO 0.41 -0.36 0.36 0.47 0.68 0.00 0.00 175.17 176.73 1x44 n ASP 35 N -1.29 -1.22 -4.60 2.11 9.92 -0.78 -4.85 116.55 115.83 1x44 n ASP 35 Ca -0.02 -0.69 -0.29 0.00 -0.53 0.00 0.00 54.79 53.26 1x44 n ASP 35 Cb 0.61 -1.09 0.13 0.00 -0.64 0.00 0.00 41.12 40.13 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 -2.43 2.42 -0.39 2.24 0.00 -1.26 -5.06 121.76 117.28 1x44 s ALA 36 Ca 0.51 -0.85 0.03 0.00 0.00 0.00 0.00 51.96 51.65 1x44 s ALA 36 Cb -0.30 -2.90 0.11 0.00 0.00 0.00 0.00 23.12 20.04 1x44 s ALA 36 CO 0.62 -2.02 0.14 1.21 0.00 0.00 0.00 175.76 175.71 1x44 s ASN 37 N -4.65 4.35 0.45 0.00 3.84 -1.26 -5.02 114.94 112.66 1x44 s ASN 37 Ca 0.67 -2.33 -0.12 0.00 0.21 0.00 0.00 52.86 51.28 1x44 s ASN 37 Cb -0.09 -1.39 -0.07 0.00 -0.55 0.00 0.00 41.25 39.15 1x44 s ASN 37 CO 0.51 -0.34 0.85 0.68 -2.79 0.00 0.00 177.10 176.02 1x44 s VAL 38 N 0.68 4.70 -0.32 -5.21 -7.23 -1.26 -4.77 120.40 106.99 1x44 s VAL 38 Ca 0.13 0.82 -0.05 0.00 -1.81 0.00 0.00 61.98 61.07 1x44 s VAL 38 Cb -0.21 -3.74 0.04 0.00 0.56 0.00 0.00 36.38 33.03 1x44 s VAL 38 CO -0.08 -0.61 0.07 -0.54 -0.31 0.00 0.00 175.10 173.62 1x44 s LYS 39 N -4.00 2.66 0.01 4.82 3.01 -0.49 -4.93 119.74 120.82 1x44 s LYS 39 Ca 0.54 -1.14 -0.25 0.00 -1.01 0.00 0.00 55.97 54.11 1x44 s LYS 39 Cb -0.10 -3.36 -0.05 0.00 -1.01 0.00 0.00 37.83 33.31 1x44 s LYS 39 CO 0.33 -0.61 0.77 -1.58 0.51 0.00 0.00 175.35 174.77 1x44 s TRP 40 N 1.38 3.69 -0.04 3.18 0.52 -1.26 -0.06 118.94 126.35 1x44 s TRP 40 Ca -0.02 1.43 0.03 0.00 0.02 0.00 0.00 56.10 57.57 1x44 s TRP 40 Cb -0.19 -2.84 0.00 0.00 -1.15 0.00 0.00 33.47 29.29 1x44 s TRP 40 CO 0.01 0.20 -0.14 -0.06 0.02 0.00 0.00 176.95 176.99 1x44 s PHE 41 N 0.26 1.38 -0.59 -1.98 0.40 0.40 -2.05 117.98 115.81 1x44 s PHE 41 Ca 0.39 -0.38 -0.18 0.00 -0.60 0.00 0.00 56.93 56.16 1x44 s PHE 41 Cb -0.20 -0.95 0.12 0.00 0.51 0.00 0.00 43.02 42.50 1x44 s PHE 41 CO 0.22 -0.14 0.64 0.21 0.70 0.00 0.00 175.22 176.85 1x44 s LYS 42 N 0.13 3.06 -1.58 0.44 2.20 0.32 -1.21 119.74 123.10 1x44 s LYS 42 Ca -0.04 -1.52 0.00 0.00 -0.36 0.00 0.00 55.97 54.06 1x44 s LYS 42 Cb -0.10 -4.30 0.00 0.00 -1.51 0.00 0.00 37.83 31.92 1x44 s LYS 42 CO 0.01 -1.46 0.00 0.09 -0.36 0.00 0.00 175.35 173.63 1x44 n ASN 43 N 5.86 -5.01 0.00 1.43 3.02 -0.03 -2.23 115.26 118.30 1x44 n ASN 43 Ca -0.09 0.15 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1x44 n ASN 43 Cb 0.42 -4.07 0.00 0.00 -0.61 0.00 0.00 39.78 35.52 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1x44 n GLY 44 N -0.97 2.09 3.79 7.41 0.00 -1.26 -5.03 105.19 111.22 1x44 n GLY 44 Ca -0.19 -0.39 -0.35 0.00 0.00 0.00 0.00 46.02 45.09 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 0.00 3.96 0.16 1.61 -1.05 -0.95 -4.94 118.70 117.50 1x44 s GLU 45 Ca 0.00 1.43 -0.27 0.00 -0.15 0.00 0.00 54.97 55.99 1x44 s GLU 45 Cb 0.00 -2.30 -0.08 0.00 -0.44 0.00 0.00 34.13 31.32 1x44 s GLU 45 CO 0.00 -0.30 0.83 -2.00 0.95 0.00 0.00 175.26 174.73 1x44 s GLU 46 N -2.90 4.64 -0.12 -4.83 2.12 -1.26 0.12 118.70 116.47 1x44 s GLU 46 Ca 0.63 1.24 -0.12 0.00 0.36 0.00 0.00 54.97 57.08 1x44 s GLU 46 Cb -0.19 -3.29 -0.05 0.00 0.26 0.00 0.00 34.13 30.86 1x44 s GLU 46 CO 0.23 0.49 0.27 0.42 -0.54 0.00 0.00 175.26 176.14 1x44 s ILE 47 N -0.92 5.30 -0.50 -3.70 1.01 -0.87 -4.83 121.20 116.68 1x44 s ILE 47 Ca 0.38 0.51 0.02 0.00 0.00 0.00 0.00 60.65 61.56 1x44 s ILE 47 Cb -0.23 -3.58 0.13 0.00 0.01 0.00 0.00 42.46 38.78 1x44 s ILE 47 CO 0.27 0.49 0.26 -0.63 0.00 0.00 0.00 174.94 175.34 1x44 s ILE 48 N -0.27 2.88 0.15 2.92 -1.09 -1.26 -4.86 121.20 119.66 1x44 s ILE 48 Ca 0.17 -2.95 -0.02 0.00 -2.23 0.00 0.00 60.65 55.62 1x44 s ILE 48 Cb -0.13 -2.98 0.04 0.00 -1.58 0.00 0.00 42.46 37.81 1x44 s ILE 48 CO 0.06 -0.77 0.13 -0.81 -1.23 0.00 0.00 174.94 172.31 1x44 n PRO 49 N 3.53 -1.27 -0.84 2.79 -0.04 -1.26 -4.86 135.00 133.04 1x44 n PRO 49 Ca 0.05 -0.21 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1x44 n PRO 49 Cb 0.36 -0.20 0.00 0.00 -0.04 0.00 0.00 33.50 33.62 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 1.58 0.51 0.15 0.55 0.00 -1.25 -4.81 105.19 101.92 1x44 n GLY 50 Ca 0.02 -1.76 -0.13 0.00 0.00 0.00 0.00 46.02 44.15 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 5.66 0.41 -1.00 1.61 0.13 -1.96 -3.15 132.00 133.68 1x44 h PRO 51 Ca 0.00 -0.21 -0.44 0.00 -0.87 0.00 0.00 66.00 64.48 1x44 h PRO 51 Cb 0.00 0.01 -0.26 0.00 0.13 0.00 0.00 31.00 30.87 1x44 h PRO 51 CO 0.00 0.77 0.56 1.63 -0.23 0.00 0.00 178.00 180.73 1x44 n LYS 52 N -4.52 2.06 -3.82 0.86 4.76 -1.26 -4.94 118.16 111.31 1x44 n LYS 52 Ca -0.06 -2.55 -0.24 0.00 -2.87 0.00 0.00 58.31 52.59 1x44 n LYS 52 Cb 0.37 -2.00 -0.02 0.00 -1.84 0.00 0.00 35.03 31.54 1x44 n LYS 52 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1x44 s SER 53 N -0.95 4.72 -0.17 4.39 0.15 -1.19 -5.06 113.70 115.59 1x44 s SER 53 Ca 0.48 -1.07 0.16 0.00 0.70 0.00 0.00 55.95 56.22 1x44 s SER 53 Cb 0.41 -0.01 -0.22 0.00 -1.71 0.00 0.00 66.02 64.49 1x44 s SER 53 CO 0.09 -0.89 0.07 0.54 1.20 0.00 0.00 173.24 174.25 1x44 n ARG 54 N -1.62 1.11 -3.64 5.44 3.00 -1.26 -4.86 116.66 114.82 1x44 n ARG 54 Ca 0.00 -0.01 -0.30 0.00 -0.01 0.00 0.00 57.85 57.53 1x44 n ARG 54 Cb 0.64 -1.45 -0.04 0.00 0.00 0.00 0.00 32.46 31.60 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 -2.45 3.48 -0.20 -1.55 1.51 -1.26 -3.38 117.35 113.49 1x44 s TYR 55 Ca -0.09 0.51 -0.04 0.00 -1.01 0.00 0.00 57.07 56.43 1x44 s TYR 55 Cb 0.05 -1.97 0.07 0.00 -0.11 0.00 0.00 41.96 40.00 1x44 s TYR 55 CO 0.72 0.39 0.09 1.03 -1.11 0.00 0.00 175.55 176.68 1x44 s ARG 56 N -2.93 0.17 -0.42 -0.62 0.52 -1.10 -3.96 118.95 110.60 1x44 s ARG 56 Ca 0.41 -0.24 -0.20 0.00 -0.52 0.00 0.00 55.73 55.18 1x44 s ARG 56 Cb -0.12 -1.72 0.02 0.00 0.52 0.00 0.00 34.95 33.65 1x44 s ARG 56 CO 0.26 -0.75 0.60 0.42 0.02 0.00 0.00 175.30 175.86 1x44 s ILE 57 N 2.09 4.88 0.04 1.52 1.01 -1.26 -2.92 121.20 126.56 1x44 s ILE 57 Ca 0.03 0.09 0.02 0.00 0.00 0.00 0.00 60.65 60.79 1x44 s ILE 57 Cb -0.16 -4.16 -0.04 0.00 0.01 0.00 0.00 42.46 38.11 1x44 s ILE 57 CO -0.15 -0.53 0.05 -0.60 0.00 0.00 0.00 174.94 173.72 1x44 s ARG 58 N 2.68 2.87 -0.21 2.79 3.52 -1.20 -5.04 118.95 124.36 1x44 s ARG 58 Ca 0.21 -0.64 -0.01 0.00 -0.13 0.00 0.00 55.73 55.16 1x44 s ARG 58 Cb -0.15 -2.73 0.01 0.00 -1.56 0.00 0.00 34.95 30.53 1x44 s ARG 58 CO 0.17 0.60 -0.11 0.08 -0.81 0.00 0.00 175.30 175.23 1x44 s VAL 59 N -1.26 2.72 -0.20 7.11 1.01 -1.26 -3.01 120.40 125.51 1x44 s VAL 59 Ca 0.25 -0.79 -0.00 0.00 0.00 0.00 0.00 61.98 61.44 1x44 s VAL 59 Cb -0.12 -2.23 0.05 0.00 0.00 0.00 0.00 36.38 34.08 1x44 s VAL 59 CO 0.17 0.43 -0.04 -1.61 0.00 0.00 0.00 175.10 174.05 1x44 s GLU 60 N 1.37 1.37 6.21 2.72 0.41 -0.86 -5.05 118.70 124.87 1x44 s GLU 60 Ca 0.04 -0.69 0.00 0.00 -0.41 0.00 0.00 54.97 53.92 1x44 s GLU 60 Cb -0.14 -2.26 0.00 0.00 -1.78 0.00 0.00 34.13 29.95 1x44 s GLU 60 CO -0.08 -0.53 0.00 0.41 -0.49 0.00 0.00 175.26 174.57 1x44 n GLY 61 N 4.83 2.97 0.54 -1.39 0.00 -1.26 -1.00 105.19 109.88 1x44 n GLY 61 Ca -0.11 0.29 0.07 0.00 0.00 0.00 0.00 46.02 46.26 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 8.16 2.56 -4.37 1.61 5.02 -1.26 -1.87 118.16 128.01 1x44 n LYS 62 Ca 0.00 -2.44 -0.21 0.00 -2.02 0.00 0.00 58.31 53.64 1x44 n LYS 62 Cb 0.00 -1.53 -0.13 0.00 -0.02 0.00 0.00 35.03 33.35 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 -2.20 1.03 0.15 1.97 0.00 -0.17 -2.12 119.74 118.41 1x44 s LYS 63 Ca 0.30 -0.89 0.08 0.00 0.00 0.00 0.00 55.97 55.46 1x44 s LYS 63 Cb 0.24 -1.10 -0.04 0.00 0.00 0.00 0.00 37.83 36.92 1x44 s LYS 63 CO 0.08 0.27 -0.07 -1.01 0.00 0.00 0.00 175.35 174.62 1x44 s HIS 64 N -0.96 2.73 -0.20 1.78 3.76 0.01 -2.04 115.29 120.38 1x44 s HIS 64 Ca 0.03 -0.17 -0.05 0.00 -0.15 0.00 0.00 55.06 54.72 1x44 s HIS 64 Cb -0.09 -1.37 0.07 0.00 1.11 0.00 0.00 32.58 32.31 1x44 s HIS 64 CO 0.02 0.48 0.10 0.42 -0.85 0.00 0.00 174.74 174.91 1x44 s ILE 65 N -1.54 -0.07 -0.50 0.60 1.09 -1.16 -1.34 121.20 118.28 1x44 s ILE 65 Ca 0.24 -0.31 -0.20 0.00 -1.10 0.00 0.00 60.65 59.29 1x44 s ILE 65 Cb -0.10 -0.67 0.05 0.00 -1.06 0.00 0.00 42.46 40.68 1x44 s ILE 65 CO 0.16 -0.38 0.65 -0.22 -0.10 0.00 0.00 174.94 175.04 1x44 s LEU 66 N 2.12 4.82 -0.11 2.97 2.96 0.08 -3.23 118.68 128.30 1x44 s LEU 66 Ca 0.04 -0.77 -0.14 0.00 -0.22 0.00 0.00 54.13 53.03 1x44 s LEU 66 Cb -0.16 -2.52 -0.05 0.00 0.50 0.00 0.00 46.19 43.97 1x44 s LEU 66 CO -0.15 -0.89 0.34 -0.51 -1.32 0.00 0.00 176.35 173.81 1x44 s ILE 67 N 2.75 5.24 -0.25 6.68 -1.16 -1.15 -1.40 121.20 131.90 1x44 s ILE 67 Ca 0.17 0.66 -0.02 0.00 -0.51 0.00 0.00 60.65 60.95 1x44 s ILE 67 Cb -0.18 -3.66 0.03 0.00 0.61 0.00 0.00 42.46 39.26 1x44 s ILE 67 CO 0.14 0.44 -0.06 -0.63 -2.81 0.00 0.00 174.94 172.02 1x44 s ILE 68 N -0.00 2.87 -0.58 2.00 1.01 0.27 -2.70 121.20 124.07 1x44 s ILE 68 Ca 0.20 -1.07 -0.26 0.00 0.00 0.00 0.00 60.65 59.52 1x44 s ILE 68 Cb -0.14 -2.48 0.04 0.00 0.01 0.00 0.00 42.46 39.88 1x44 s ILE 68 CO 0.07 0.17 1.06 -1.61 0.00 0.00 0.00 174.94 174.63 1x44 s GLU 69 N 1.31 3.38 0.00 2.79 2.02 -1.22 -2.52 118.70 124.46 1x44 s GLU 69 Ca -0.01 -0.10 0.00 0.00 0.02 0.00 0.00 54.97 54.89 1x44 s GLU 69 Cb -0.17 -4.06 0.00 0.00 0.10 0.00 0.00 34.13 30.00 1x44 s GLU 69 CO -0.04 -1.63 0.00 0.41 0.02 0.00 0.00 175.26 174.02 1x44 n GLY 70 N 5.13 -0.03 3.49 -1.39 0.00 -1.21 -4.97 105.19 106.21 1x44 n GLY 70 Ca 0.04 -0.36 -0.43 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.03 3.11 0.83 4.61 0.00 0.94 -4.75 121.76 125.48 1x44 s ALA 71 Ca 0.00 -2.48 -0.12 0.00 0.00 0.00 0.00 51.96 49.37 1x44 s ALA 71 Cb 0.00 -4.19 0.11 0.00 0.00 0.00 0.00 23.12 19.04 1x44 s ALA 71 CO 0.00 -3.18 1.18 0.95 0.00 0.00 0.00 175.76 174.72 1x44 s THR 72 N 3.64 2.05 0.22 0.00 -4.23 -1.26 -1.01 115.64 115.04 1x44 s THR 72 Ca 0.36 -0.06 -0.08 0.00 -1.18 0.00 0.00 61.69 60.72 1x44 s THR 72 Cb -0.04 -2.99 0.18 0.00 1.34 0.00 0.00 72.50 70.99 1x44 s THR 72 CO -0.07 0.00 1.71 0.11 -0.54 0.00 0.00 174.62 175.83 1x44 h LYS 73 N -1.11 0.29 -0.22 3.99 1.79 -1.94 -1.60 116.57 117.77 1x44 h LYS 73 Ca -0.45 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.00 1x44 h LYS 73 Cb 1.30 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.88 1x44 h LYS 73 CO 0.57 0.19 0.14 0.00 -1.08 0.00 0.00 179.45 179.27 1x44 h ALA 74 N 1.50 0.28 -1.08 3.86 0.00 -1.97 -2.50 119.26 119.35 1x44 h ALA 74 Ca 0.34 -0.03 0.36 0.00 0.00 0.00 0.00 54.91 55.58 1x44 h ALA 74 Cb 0.51 -0.09 -0.15 0.00 0.00 0.00 0.00 17.79 18.07 1x44 h ALA 74 CO -0.41 -0.23 0.64 -0.44 0.00 0.00 0.00 179.25 178.81 1x44 h ASP 75 N 0.28 0.41 -0.52 0.00 3.32 -1.64 -3.37 116.42 114.89 1x44 h ASP 75 Ca 0.08 0.18 -0.38 0.00 0.02 0.00 0.00 57.03 56.94 1x44 h ASP 75 Cb -0.00 0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.64 1x44 h ASP 75 CO -0.02 -0.19 1.48 0.00 -1.72 0.00 0.00 179.24 178.80 1x44 n ALA 76 N -2.35 0.61 -2.89 3.45 0.00 -0.94 -4.83 120.51 113.56 1x44 n ALA 76 Ca 0.34 -0.77 -0.10 0.00 0.00 0.00 0.00 53.44 52.91 1x44 n ALA 76 Cb 1.14 -2.74 -0.06 0.00 0.00 0.00 0.00 19.45 17.78 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 9.15 -0.19 -0.61 0.00 0.00 -1.22 -4.94 121.76 123.95 1x44 s ALA 77 Ca 1.17 -0.77 -0.28 0.00 0.00 0.00 0.00 51.96 52.08 1x44 s ALA 77 Cb -0.67 0.90 0.02 0.00 0.00 0.00 0.00 23.12 23.36 1x44 s ALA 77 CO 0.37 -0.71 1.40 -2.00 0.00 0.00 0.00 175.76 174.83 1x44 s GLU 78 N -3.96 3.23 -0.42 0.00 2.12 -1.26 -3.50 118.70 114.91 1x44 s GLU 78 Ca 0.17 0.29 -0.24 0.00 0.36 0.00 0.00 54.97 55.54 1x44 s GLU 78 Cb 0.02 -4.15 0.02 0.00 0.26 0.00 0.00 34.13 30.28 1x44 s GLU 78 CO 0.01 -2.04 0.84 0.71 -0.54 0.00 0.00 175.26 174.25 1x44 s TYR 79 N 6.16 3.01 -0.07 5.30 1.51 -1.00 -0.85 117.35 131.41 1x44 s TYR 79 Ca 0.49 0.40 0.04 0.00 -1.01 0.00 0.00 57.07 56.99 1x44 s TYR 79 Cb -0.10 -3.69 -0.02 0.00 -0.11 0.00 0.00 41.96 38.04 1x44 s TYR 79 CO 0.22 -0.94 -0.20 -1.12 -1.11 0.00 0.00 175.55 172.40 1x44 s SER 80 N 2.07 3.51 0.34 2.29 0.01 -0.35 -1.87 113.70 119.71 1x44 s SER 80 Ca 0.33 -0.39 0.06 0.00 1.31 0.00 0.00 55.95 57.27 1x44 s SER 80 Cb -0.12 -0.96 -0.01 0.00 0.21 0.00 0.00 66.02 65.14 1x44 s SER 80 CO 0.22 0.26 0.48 0.68 0.41 0.00 0.00 173.24 175.29 1x44 s VAL 81 N -0.24 4.05 -0.18 3.43 -7.23 0.06 -0.45 120.40 119.84 1x44 s VAL 81 Ca -0.00 -0.97 -0.04 0.00 -1.81 0.00 0.00 61.98 59.16 1x44 s VAL 81 Cb -0.13 -3.40 0.09 0.00 0.56 0.00 0.00 36.38 33.49 1x44 s VAL 81 CO 0.03 -0.16 0.25 -0.32 -0.31 0.00 0.00 175.10 174.59 1x44 s MET 82 N -4.20 0.19 0.55 4.82 1.75 0.92 -2.38 119.30 120.94 1x44 s MET 82 Ca 0.45 0.45 0.08 0.00 -1.25 0.00 0.00 55.69 55.42 1x44 s MET 82 Cb -0.10 -0.66 0.08 0.00 2.84 0.00 0.00 34.83 36.99 1x44 s MET 82 CO 0.32 -0.51 0.64 0.25 -0.65 0.00 0.00 175.02 175.07 1x44 n THR 83 N 5.34 0.00 0.02 10.11 -2.24 0.79 -1.40 114.28 126.90 1x44 n THR 83 Ca -0.05 -1.94 0.18 0.00 -2.27 0.00 0.00 64.05 59.97 1x44 n THR 83 Cb 0.50 -0.37 0.66 0.00 -2.10 0.00 0.00 70.33 69.02 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 0.28 0.78 -0.25 4.28 1.35 -1.86 -3.23 112.91 114.26 1x44 h THR 84 Ca -0.29 -0.02 -0.23 0.00 -0.55 0.00 0.00 66.41 65.33 1x44 h THR 84 Cb 1.21 0.73 -0.25 0.00 -1.73 0.00 0.00 68.15 68.10 1x44 h THR 84 CO 0.42 0.01 -0.63 0.61 -0.25 0.00 0.00 175.52 175.68 1x44 n GLY 85 N -1.62 1.74 3.60 5.82 0.00 -1.15 -4.56 105.19 109.03 1x44 n GLY 85 Ca 0.08 -0.54 -0.07 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.08 -0.38 -0.03 -0.02 0.00 -0.53 -4.05 107.32 100.22 1x44 s GLY 86 Ca 0.19 0.66 -0.22 0.00 0.00 0.00 0.00 44.72 45.34 1x44 s GLY 86 CO -0.07 0.20 0.48 -0.86 0.00 0.00 0.00 173.10 172.85 1x44 s GLN 87 N -3.20 0.85 0.09 2.90 0.00 -1.26 -0.15 119.66 118.90 1x44 s GLN 87 Ca 0.08 0.02 -0.06 0.00 -0.00 0.00 0.00 55.36 55.39 1x44 s GLN 87 Cb -0.01 0.39 -0.01 0.00 0.00 0.00 0.00 33.01 33.38 1x44 s GLN 87 CO -0.05 -0.25 0.13 0.45 0.00 0.00 0.00 175.29 175.57 1x44 s SER 88 N -1.27 0.22 -0.02 12.60 0.15 -1.00 -4.90 113.70 119.48 1x44 s SER 88 Ca -0.12 -0.79 -0.09 0.00 0.70 0.00 0.00 55.95 55.64 1x44 s SER 88 Cb -0.03 0.31 0.01 0.00 -1.71 0.00 0.00 66.02 64.60 1x44 s SER 88 CO 0.07 -0.71 0.20 -0.44 1.20 0.00 0.00 173.24 173.55 1x44 s SER 89 N -2.90 -0.08 0.09 5.45 0.01 -1.26 -0.76 113.70 114.25 1x44 s SER 89 Ca 0.08 0.01 -0.05 0.00 1.31 0.00 0.00 55.95 57.29 1x44 s SER 89 Cb 0.06 0.29 -0.02 0.00 0.21 0.00 0.00 66.02 66.55 1x44 s SER 89 CO -0.09 -0.32 0.11 0.00 0.41 0.00 0.00 173.24 173.35 1x44 s ALA 90 N -1.03 0.17 -0.19 1.44 0.00 -0.78 -4.47 121.76 116.89 1x44 s ALA 90 Ca -0.11 -0.94 -0.03 0.00 0.00 0.00 0.00 51.96 50.88 1x44 s ALA 90 Cb -0.06 0.50 -0.01 0.00 0.00 0.00 0.00 23.12 23.55 1x44 s ALA 90 CO 0.02 -0.48 -0.07 0.15 0.00 0.00 0.00 175.76 175.38 1x44 s LYS 91 N -3.91 3.37 -0.23 0.00 1.02 -1.26 -2.37 119.74 116.36 1x44 s LYS 91 Ca 0.09 -0.65 -0.03 0.00 0.02 0.00 0.00 55.97 55.40 1x44 s LYS 91 Cb 0.06 -2.89 -0.00 0.00 -0.52 0.00 0.00 37.83 34.48 1x44 s LYS 91 CO -0.08 -0.09 -0.05 -1.17 -0.92 0.00 0.00 175.35 173.05 1x44 s LEU 92 N 1.16 2.94 -0.15 3.17 2.96 -1.23 -1.82 118.68 125.71 1x44 s LEU 92 Ca 0.02 -0.50 -0.03 0.00 -0.22 0.00 0.00 54.13 53.40 1x44 s LEU 92 Cb -0.14 -1.72 -0.02 0.00 0.50 0.00 0.00 46.19 44.80 1x44 s LEU 92 CO -0.02 -0.05 -0.06 -0.55 -1.32 0.00 0.00 176.35 174.36 1x44 s SER 93 N 1.44 4.59 -0.25 3.68 0.15 -0.82 -3.43 113.70 119.08 1x44 s SER 93 Ca 0.05 -0.18 -0.07 0.00 0.70 0.00 0.00 55.95 56.45 1x44 s SER 93 Cb -0.15 -1.74 -0.02 0.00 -1.71 0.00 0.00 66.02 62.40 1x44 s SER 93 CO -0.04 0.16 0.05 -0.69 1.20 0.00 0.00 173.24 173.93 1x44 s VAL 94 N 0.38 4.15 0.06 4.45 1.01 -1.25 -1.66 120.40 127.53 1x44 s VAL 94 Ca -0.06 -0.24 0.05 0.00 0.00 0.00 0.00 61.98 61.73 1x44 s VAL 94 Cb -0.15 -2.94 -0.04 0.00 0.00 0.00 0.00 36.38 33.26 1x44 s VAL 94 CO 0.04 0.35 -0.05 -1.81 0.00 0.00 0.00 175.10 173.62 1x44 s ASP 95 N 1.59 4.71 -0.56 3.32 1.01 -0.38 -4.81 116.67 121.55 1x44 s ASP 95 Ca 0.06 -0.21 -0.25 0.00 0.71 0.00 0.00 52.55 52.86 1x44 s ASP 95 Cb -0.15 -1.06 0.04 0.00 1.01 0.00 0.00 42.92 42.76 1x44 s ASP 95 CO 0.02 0.22 0.98 -0.76 0.21 0.00 0.00 175.17 175.85 1x44 s LEU 96 N -1.90 4.00 -0.09 1.23 1.43 -1.26 -0.97 118.68 121.12 1x44 s LEU 96 Ca 0.21 -0.28 -0.02 0.00 -1.03 0.00 0.00 54.13 53.00 1x44 s LEU 96 Cb -0.11 -2.88 -0.01 0.00 0.03 0.00 0.00 46.19 43.22 1x44 s LEU 96 CO 0.12 -1.27 -0.05 0.50 0.23 0.00 0.00 176.35 175.89 1x44 h LYS 97 N 9.35 0.00 -4.87 1.70 3.64 -1.95 -3.49 116.57 120.96 1x44 h LYS 97 Ca -0.26 0.00 -0.40 0.00 -1.27 0.00 0.00 60.65 58.72 1x44 h LYS 97 Cb 1.07 0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 32.75 1x44 h LYS 97 CO 1.10 0.00 -0.57 -1.12 -2.27 0.00 0.00 179.45 176.60 1x44 s SER 98 N -5.09 1.42 0.00 4.20 0.01 -1.26 -5.12 113.70 107.85 1x44 s SER 98 Ca -0.04 -1.52 0.00 0.00 1.31 0.00 0.00 55.95 55.70 1x44 s SER 98 Cb 0.01 0.35 0.00 0.00 0.21 0.00 0.00 66.02 66.59 1x44 s SER 98 CO 0.06 -0.86 0.00 0.61 0.41 0.00 0.00 173.24 173.46 1x44 n GLY 99 N -0.55 -0.32 3.73 3.44 0.00 -1.26 -5.01 105.19 105.22 1x44 n GLY 99 Ca 0.01 0.27 -0.30 0.00 0.00 0.00 0.00 46.02 46.00 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 0.02 1.43 -0.60 1.61 0.04 -1.26 -4.89 135.00 131.34 1x44 s PRO 100 Ca 0.00 0.88 -0.26 0.00 0.04 0.00 0.00 61.00 61.66 1x44 s PRO 100 Cb 0.00 -1.82 -0.04 0.00 0.04 0.00 0.00 34.50 32.67 1x44 s PRO 100 CO 0.00 -2.14 2.07 -1.12 0.04 0.00 0.00 177.00 175.85 1x44 s SER 101 N -3.42 4.92 0.95 6.66 0.01 -1.26 -4.93 113.70 116.63 1x44 s SER 101 Ca 0.63 0.51 -0.16 0.00 1.31 0.00 0.00 55.95 58.24 1x44 s SER 101 Cb -0.18 -2.52 -0.08 0.00 0.21 0.00 0.00 66.02 63.45 1x44 s SER 101 CO 0.57 -2.64 -0.33 -1.54 0.41 0.00 0.00 173.24 169.71 1x44 n SER 102 N 14.15 -4.46 0.00 2.44 3.41 -1.26 -5.32 113.62 122.58 1x44 n SER 102 Ca 0.28 0.27 0.00 0.00 -0.26 0.00 0.00 58.87 59.16 1x44 n SER 102 Cb 0.52 -0.93 0.00 0.00 -0.26 0.00 0.00 64.21 63.54 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49