#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 2.22 -0.22 1.61 2.88 -1.26 -4.82 113.62 114.03 1x44 n SER 2 Ca 0.00 0.56 -0.02 0.00 -1.33 0.00 0.00 58.87 58.08 1x44 n SER 2 Cb 0.00 -1.24 0.05 0.00 -0.75 0.00 0.00 64.21 62.27 1x44 n SER 2 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1x44 h SER 3 N 11.28 -0.86 0.00 -3.46 0.87 -2.13 -3.48 113.55 115.78 1x44 h SER 3 Ca -0.31 0.21 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 1x44 h SER 3 Cb 1.32 0.49 0.00 0.00 -0.44 0.00 0.00 62.40 63.77 1x44 h SER 3 CO 1.01 -0.26 0.00 0.61 -0.53 0.00 0.00 176.83 177.66 1x44 n GLY 4 N -1.45 0.33 2.93 5.77 0.00 -1.26 -5.09 105.19 106.43 1x44 n GLY 4 Ca 0.07 -0.84 -0.20 0.00 0.00 0.00 0.00 46.02 45.04 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 -4.00 1.06 -0.32 1.61 0.15 -1.26 -5.12 113.70 105.81 1x44 s SER 5 Ca 0.00 -0.16 -0.09 0.00 0.70 0.00 0.00 55.95 56.40 1x44 s SER 5 Cb 0.00 -0.46 0.01 0.00 -1.71 0.00 0.00 66.02 63.86 1x44 s SER 5 CO 0.00 -0.02 0.14 -0.44 1.20 0.00 0.00 173.24 174.13 1x44 s SER 6 N 0.70 5.48 0.28 5.45 0.01 -1.26 -5.06 113.70 119.30 1x44 s SER 6 Ca -0.10 -0.70 -0.17 0.00 1.31 0.00 0.00 55.95 56.29 1x44 s SER 6 Cb -0.13 -1.97 0.02 0.00 0.21 0.00 0.00 66.02 64.14 1x44 s SER 6 CO 0.01 -0.24 0.64 -0.83 0.41 0.00 0.00 173.24 173.23 1x44 s GLY 7 N 1.56 0.21 -0.20 3.44 0.00 -1.26 -4.87 107.32 106.20 1x44 s GLY 7 Ca 0.03 -0.58 -0.06 0.00 0.00 0.00 0.00 44.72 44.11 1x44 s GLY 7 CO 0.05 -0.31 0.04 -0.42 0.00 0.00 0.00 173.10 172.46 1x44 s ILE 8 N -3.74 4.41 -0.11 0.90 1.01 -1.26 -4.75 121.20 117.67 1x44 s ILE 8 Ca 0.16 -0.16 -0.04 0.00 0.00 0.00 0.00 60.65 60.61 1x44 s ILE 8 Cb -0.04 -3.00 -0.04 0.00 0.01 0.00 0.00 42.46 39.39 1x44 s ILE 8 CO 0.09 0.43 0.03 -0.04 0.00 0.00 0.00 174.94 175.45 1x44 s MET 9 N 0.79 3.24 -0.74 2.79 -1.94 -1.25 -1.05 119.30 121.14 1x44 s MET 9 Ca 0.02 -0.35 -0.27 0.00 -1.71 0.00 0.00 55.69 53.38 1x44 s MET 9 Cb -0.14 -2.93 0.03 0.00 2.01 0.00 0.00 34.83 33.80 1x44 s MET 9 CO 0.02 0.64 1.32 0.08 -0.01 0.00 0.00 175.02 177.07 1x44 s VAL 10 N -0.69 3.70 0.10 -6.03 1.01 -1.26 0.04 120.40 117.27 1x44 s VAL 10 Ca 0.11 0.38 -0.18 0.00 0.00 0.00 0.00 61.98 62.30 1x44 s VAL 10 Cb -0.12 -4.86 -0.06 0.00 0.00 0.00 0.00 36.38 31.35 1x44 s VAL 10 CO 0.02 -1.80 1.57 0.71 0.00 0.00 0.00 175.10 175.61 1x44 h THR 11 N 6.10 1.23 -3.51 3.92 1.35 -1.55 -3.37 112.91 117.08 1x44 h THR 11 Ca -0.27 -0.81 -0.72 0.00 -0.55 0.00 0.00 66.41 64.06 1x44 h THR 11 Cb 1.06 1.19 -0.32 0.00 -1.73 0.00 0.00 68.15 68.35 1x44 h THR 11 CO 1.28 0.26 -0.34 -0.75 -0.25 0.00 0.00 175.52 175.72 1x44 s LYS 12 N -5.17 2.59 0.68 4.72 2.20 -1.10 -4.94 119.74 118.72 1x44 s LYS 12 Ca -0.13 -2.21 -0.15 0.00 -0.36 0.00 0.00 55.97 53.11 1x44 s LYS 12 Cb 0.08 -3.85 0.01 0.00 -1.51 0.00 0.00 37.83 32.56 1x44 s LYS 12 CO 0.75 -1.18 1.15 -0.65 -0.36 0.00 0.00 175.35 175.06 1x44 s GLN 13 N 0.52 2.60 0.82 4.03 -1.52 -1.26 -2.72 119.66 122.13 1x44 s GLN 13 Ca 0.13 1.54 -0.12 0.00 -1.95 0.00 0.00 55.36 54.96 1x44 s GLN 13 Cb -0.21 -1.91 0.09 0.00 -0.22 0.00 0.00 33.01 30.76 1x44 s GLN 13 CO -0.04 -1.44 1.16 -0.51 -0.25 0.00 0.00 175.29 174.22 1x44 s LEU 14 N -4.90 3.05 -0.04 2.90 1.43 -1.26 -4.94 118.68 114.93 1x44 s LEU 14 Ca 0.70 2.20 0.03 0.00 -1.03 0.00 0.00 54.13 56.03 1x44 s LEU 14 Cb -0.24 -4.57 0.00 0.00 0.03 0.00 0.00 46.19 41.42 1x44 s LEU 14 CO 0.42 -2.63 -0.12 -1.83 0.23 0.00 0.00 176.35 172.42 1x44 s GLU 15 N -4.41 1.32 0.19 1.70 -1.05 -1.26 -4.82 118.70 110.37 1x44 s GLU 15 Ca 0.69 -0.41 -0.29 0.00 -0.15 0.00 0.00 54.97 54.81 1x44 s GLU 15 Cb -0.24 -1.18 -0.17 0.00 -0.44 0.00 0.00 34.13 32.10 1x44 s GLU 15 CO 0.53 0.14 0.56 -3.47 0.95 0.00 0.00 175.26 173.97 1x44 n ASP 16 N 3.34 -1.11 -3.85 0.83 2.03 -1.26 -4.79 116.55 111.73 1x44 n ASP 16 Ca -0.19 1.13 -0.12 0.00 0.52 0.00 0.00 54.79 56.13 1x44 n ASP 16 Cb 0.53 -0.96 -0.14 0.00 -0.72 0.00 0.00 41.12 39.83 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 -0.95 -0.01 -0.26 5.18 2.01 -0.57 -4.97 115.64 116.08 1x44 s THR 17 Ca 0.65 0.03 0.03 0.00 0.31 0.00 0.00 61.69 62.71 1x44 s THR 17 Cb -0.94 -0.02 0.07 0.00 0.01 0.00 0.00 72.50 71.61 1x44 s THR 17 CO 0.56 0.01 -0.08 -0.89 -0.69 0.00 0.00 174.62 173.54 1x44 s THR 18 N 0.16 2.04 0.50 -0.82 2.01 -1.26 -1.72 115.64 116.55 1x44 s THR 18 Ca -0.01 -1.64 0.06 0.00 0.31 0.00 0.00 61.69 60.41 1x44 s THR 18 Cb -0.02 -2.22 0.02 0.00 0.01 0.00 0.00 72.50 70.28 1x44 s THR 18 CO -0.00 -0.12 0.37 0.00 -0.69 0.00 0.00 174.62 174.17 1x44 s ALA 19 N 1.14 4.25 0.46 7.40 0.00 -0.59 -4.96 121.76 129.46 1x44 s ALA 19 Ca -0.06 -1.47 0.08 0.00 0.00 0.00 0.00 51.96 50.51 1x44 s ALA 19 Cb -0.20 -0.72 0.01 0.00 0.00 0.00 0.00 23.12 22.21 1x44 s ALA 19 CO -0.06 -0.37 0.48 0.71 0.00 0.00 0.00 175.76 176.52 1x44 s TYR 20 N -2.70 2.33 -0.14 0.00 2.02 -1.26 -0.68 117.35 116.93 1x44 s TYR 20 Ca 0.37 -0.58 -0.29 0.00 -0.37 0.00 0.00 57.07 56.20 1x44 s TYR 20 Cb -0.02 -2.17 -0.04 0.00 -0.40 0.00 0.00 41.96 39.34 1x44 s TYR 20 CO 0.22 -0.39 1.68 0.00 -1.57 0.00 0.00 175.55 175.49 1x44 n GLY 22 N 4.49 3.28 3.46 0.00 0.00 -0.76 -4.79 105.19 110.87 1x44 n GLY 22 Ca 0.19 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.92 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 -1.63 -2.16 -3.70 1.61 1.02 -0.88 -3.86 120.64 111.04 1x44 n GLU 23 Ca 0.00 -0.60 -0.37 0.00 -0.02 0.00 0.00 57.16 56.17 1x44 n GLU 23 Cb 0.00 -2.12 -0.12 0.00 -0.02 0.00 0.00 31.44 29.18 1x44 n GLU 23 CO 0.00 0.00 0.00 0.50 1.18 0.00 0.00 177.13 178.81 1x44 s ARG 24 N -4.28 3.70 -0.05 3.49 3.52 -1.26 -0.41 118.95 123.64 1x44 s ARG 24 Ca 0.67 -0.46 -0.13 0.00 -0.13 0.00 0.00 55.73 55.67 1x44 s ARG 24 Cb -0.24 -3.44 -0.05 0.00 -1.56 0.00 0.00 34.95 29.67 1x44 s ARG 24 CO 0.65 -0.21 0.34 0.08 -0.81 0.00 0.00 175.30 175.34 1x44 s VAL 25 N 1.65 5.18 -0.21 7.11 1.01 -1.16 -4.93 120.40 129.05 1x44 s VAL 25 Ca 0.06 0.67 -0.02 0.00 0.00 0.00 0.00 61.98 62.69 1x44 s VAL 25 Cb -0.16 -3.64 0.06 0.00 0.00 0.00 0.00 36.38 32.65 1x44 s VAL 25 CO 0.06 0.55 0.03 -1.61 0.00 0.00 0.00 175.10 174.12 1x44 s GLU 26 N -0.76 0.78 -0.38 2.72 2.02 -1.26 -0.51 118.70 121.31 1x44 s GLU 26 Ca 0.21 -0.54 -0.14 0.00 0.02 0.00 0.00 54.97 54.51 1x44 s GLU 26 Cb -0.15 -2.16 0.00 0.00 0.10 0.00 0.00 34.13 31.92 1x44 s GLU 26 CO 0.10 -0.66 0.29 -0.51 0.02 0.00 0.00 175.26 174.50 1x44 s LEU 27 N 1.78 4.84 0.10 1.80 1.43 -0.43 -4.91 118.68 123.29 1x44 s LEU 27 Ca -0.01 -0.67 0.01 0.00 -1.03 0.00 0.00 54.13 52.44 1x44 s LEU 27 Cb -0.17 -2.18 -0.04 0.00 0.03 0.00 0.00 46.19 43.83 1x44 s LEU 27 CO -0.09 -0.37 0.23 -0.70 0.23 0.00 0.00 176.35 175.65 1x44 s GLU 28 N 1.75 3.40 0.23 1.70 2.12 -1.26 -0.35 118.70 126.28 1x44 s GLU 28 Ca 0.06 -0.53 -0.23 0.00 0.36 0.00 0.00 54.97 54.64 1x44 s GLU 28 Cb -0.18 -2.99 0.04 0.00 0.26 0.00 0.00 34.13 31.27 1x44 s GLU 28 CO 0.11 0.57 0.84 0.00 -0.54 0.00 0.00 175.26 176.23 1x44 s GLU 30 N -3.50 0.68 0.28 0.00 2.02 -1.10 -0.52 118.70 116.56 1x44 s GLU 30 Ca 0.12 -1.17 0.02 0.00 0.02 0.00 0.00 54.97 53.96 1x44 s GLU 30 Cb -0.04 -0.05 -0.01 0.00 0.10 0.00 0.00 34.13 34.13 1x44 s GLU 30 CO 0.05 -0.04 0.07 1.33 0.02 0.00 0.00 175.26 176.69 1x44 n VAL 31 N 0.32 0.00 0.03 2.63 0.24 -0.88 -1.74 118.33 118.94 1x44 n VAL 31 Ca -0.15 -1.52 -0.11 0.00 -2.04 0.00 0.00 64.34 60.51 1x44 n VAL 31 Cb 0.60 0.49 -0.13 0.00 -1.47 0.00 0.00 33.84 33.32 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 0.98 0.15 -6.18 -1.34 4.64 -0.72 -3.40 113.55 107.69 1x44 h SER 32 Ca -0.22 -0.23 -0.48 0.00 -0.47 0.00 0.00 61.79 60.39 1x44 h SER 32 Cb 0.79 -0.05 0.05 0.00 -0.31 0.00 0.00 62.40 62.88 1x44 h SER 32 CO 0.35 1.19 0.01 -0.62 -0.87 0.00 0.00 176.83 176.89 1x44 n GLU 33 N -3.30 0.28 -4.25 4.77 -0.58 -1.26 -4.98 120.64 111.32 1x44 n GLU 33 Ca -0.12 -3.00 -0.27 0.00 -0.42 0.00 0.00 57.16 53.35 1x44 n GLU 33 Cb 1.02 -0.43 -0.09 0.00 -0.57 0.00 0.00 31.44 31.36 1x44 n GLU 33 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 1x44 s ASP 34 N -4.87 4.41 -1.63 1.62 -4.77 -1.26 -4.65 116.67 105.52 1x44 s ASP 34 Ca 0.64 -0.49 -0.12 0.00 -3.30 0.00 0.00 52.55 49.28 1x44 s ASP 34 Cb -0.04 -0.82 0.12 0.00 -1.09 0.00 0.00 42.92 41.09 1x44 s ASP 34 CO 0.42 0.12 0.30 0.47 0.70 0.00 0.00 175.17 177.17 1x44 n ASP 35 N 0.15 -0.47 -3.56 2.11 9.92 -0.38 -4.90 116.55 119.41 1x44 n ASP 35 Ca -0.11 -1.20 -0.24 0.00 -0.53 0.00 0.00 54.79 52.71 1x44 n ASP 35 Cb 0.55 -1.51 0.17 0.00 -0.64 0.00 0.00 41.12 39.69 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1x44 n ALA 36 N -4.12 -1.36 -3.78 2.24 0.00 -1.26 -5.05 120.51 107.17 1x44 n ALA 36 Ca -0.09 -1.43 -0.29 0.00 0.00 0.00 0.00 53.44 51.63 1x44 n ALA 36 Cb 0.54 -0.07 -0.13 0.00 0.00 0.00 0.00 19.45 19.78 1x44 n ALA 36 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1x44 s ASN 37 N -4.98 3.84 0.50 0.00 3.84 -1.26 -5.04 114.94 111.84 1x44 s ASN 37 Ca 0.62 -2.94 -0.18 0.00 0.21 0.00 0.00 52.86 50.58 1x44 s ASN 37 Cb -0.02 -1.23 -0.08 0.00 -0.55 0.00 0.00 41.25 39.36 1x44 s ASN 37 CO 0.44 -0.22 0.99 0.68 -2.79 0.00 0.00 177.10 176.19 1x44 s VAL 38 N -0.10 4.40 -0.32 -5.21 -7.23 -1.26 -4.80 120.40 105.88 1x44 s VAL 38 Ca 0.20 1.25 -0.05 0.00 -1.81 0.00 0.00 61.98 61.56 1x44 s VAL 38 Cb -0.20 -3.65 0.04 0.00 0.56 0.00 0.00 36.38 33.13 1x44 s VAL 38 CO -0.04 -0.56 0.08 -0.54 -0.31 0.00 0.00 175.10 173.73 1x44 s LYS 39 N -3.81 2.67 -0.08 4.82 1.02 0.43 -4.92 119.74 119.86 1x44 s LYS 39 Ca 0.60 -1.14 -0.23 0.00 0.02 0.00 0.00 55.97 55.23 1x44 s LYS 39 Cb -0.10 -3.38 -0.04 0.00 -0.52 0.00 0.00 37.83 33.79 1x44 s LYS 39 CO 0.27 -0.61 0.67 -1.58 -0.92 0.00 0.00 175.35 173.18 1x44 s TRP 40 N 1.39 3.55 -0.01 3.18 0.52 -1.26 0.53 118.94 126.84 1x44 s TRP 40 Ca -0.02 1.18 0.07 0.00 0.02 0.00 0.00 56.10 57.36 1x44 s TRP 40 Cb -0.19 -2.78 -0.02 0.00 -1.15 0.00 0.00 33.47 29.33 1x44 s TRP 40 CO 0.02 0.08 -0.23 -0.06 0.02 0.00 0.00 176.95 176.78 1x44 s PHE 41 N 0.87 2.02 -0.64 -1.98 0.40 0.96 -1.71 117.98 117.91 1x44 s PHE 41 Ca 0.36 -0.38 -0.07 0.00 -0.60 0.00 0.00 56.93 56.24 1x44 s PHE 41 Cb -0.17 -1.28 0.17 0.00 0.51 0.00 0.00 43.02 42.24 1x44 s PHE 41 CO 0.16 -0.01 0.49 0.21 0.70 0.00 0.00 175.22 176.78 1x44 s LYS 42 N -0.64 2.77 -0.54 0.44 2.20 0.12 -1.38 119.74 122.70 1x44 s LYS 42 Ca 0.09 -2.35 0.00 0.00 -0.36 0.00 0.00 55.97 53.35 1x44 s LYS 42 Cb -0.09 -3.93 0.00 0.00 -1.51 0.00 0.00 37.83 32.31 1x44 s LYS 42 CO -0.00 -1.20 0.00 -1.71 -0.36 0.00 0.00 175.35 172.08 1x44 n ASN 43 N 3.90 -2.90 0.00 1.43 2.85 -0.29 -3.15 115.26 117.10 1x44 n ASN 43 Ca 0.06 0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.58 1x44 n ASN 43 Cb 0.41 -1.72 0.00 0.00 1.24 0.00 0.00 39.78 39.70 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 -1.51 2.25 3.78 8.20 0.00 -1.26 -5.02 105.19 111.63 1x44 n GLY 44 Ca -0.06 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.59 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 4.45 -0.20 1.61 -1.05 -1.19 -4.98 118.70 117.25 1x44 s GLU 45 Ca 0.00 1.39 -0.26 0.00 -0.15 0.00 0.00 54.97 55.95 1x44 s GLU 45 Cb 0.00 -2.71 -0.01 0.00 -0.44 0.00 0.00 34.13 30.98 1x44 s GLU 45 CO 0.00 0.14 0.88 -2.00 0.95 0.00 0.00 175.26 175.23 1x44 s GLU 46 N -2.22 4.26 0.11 -4.83 2.12 -1.26 0.11 118.70 116.99 1x44 s GLU 46 Ca 0.53 1.07 -0.30 0.00 0.36 0.00 0.00 54.97 56.63 1x44 s GLU 46 Cb -0.20 -3.60 -0.06 0.00 0.26 0.00 0.00 34.13 30.53 1x44 s GLU 46 CO 0.25 -0.44 1.03 0.42 -0.54 0.00 0.00 175.26 175.98 1x44 s ILE 47 N 2.53 4.31 -0.49 -3.70 1.01 -0.69 -4.92 121.20 119.24 1x44 s ILE 47 Ca 0.39 1.88 0.03 0.00 0.00 0.00 0.00 60.65 62.95 1x44 s ILE 47 Cb -0.16 -4.20 0.13 0.00 0.01 0.00 0.00 42.46 38.24 1x44 s ILE 47 CO 0.10 0.27 0.25 -0.63 0.00 0.00 0.00 174.94 174.93 1x44 s ILE 48 N 0.14 2.28 0.05 2.92 -1.09 -1.26 -4.83 121.20 119.41 1x44 s ILE 48 Ca 0.49 -3.10 -0.01 0.00 -2.23 0.00 0.00 60.65 55.80 1x44 s ILE 48 Cb -0.25 -2.59 0.01 0.00 -1.58 0.00 0.00 42.46 38.05 1x44 s ILE 48 CO 0.31 -0.82 0.04 -0.81 -1.23 0.00 0.00 174.94 172.44 1x44 n PRO 49 N 3.25 -1.11 -2.88 2.79 -0.04 -1.26 -4.89 135.00 130.85 1x44 n PRO 49 Ca 0.06 -0.07 0.00 0.00 -0.04 0.00 0.00 63.50 63.45 1x44 n PRO 49 Cb 0.33 -0.07 0.00 0.00 -0.04 0.00 0.00 33.50 33.72 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 2.14 -0.58 0.28 0.55 0.00 -1.26 -4.84 105.19 101.48 1x44 n GLY 50 Ca 0.01 -1.40 0.17 0.00 0.00 0.00 0.00 46.02 44.80 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 1.75 0.00 -0.92 1.61 0.13 -1.97 -3.19 132.00 129.41 1x44 h PRO 51 Ca 0.00 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.71 1x44 h PRO 51 Cb 0.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.72 1x44 h PRO 51 CO 0.00 0.01 -1.00 0.36 -0.23 0.00 0.00 178.00 177.14 1x44 n LYS 52 N -3.11 2.31 -4.45 0.86 2.85 -1.26 -5.08 118.16 110.28 1x44 n LYS 52 Ca 0.00 -3.79 -0.23 0.00 -1.05 0.00 0.00 58.31 53.25 1x44 n LYS 52 Cb 0.30 -1.77 -0.10 0.00 -0.65 0.00 0.00 35.03 32.80 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 177.40 176.23 1x44 s SER 53 N -3.49 3.23 -0.09 -5.58 0.01 -1.21 -5.07 113.70 101.51 1x44 s SER 53 Ca 0.37 -1.09 -0.24 0.00 1.31 0.00 0.00 55.95 56.30 1x44 s SER 53 Cb 0.40 -0.25 -0.29 0.00 0.21 0.00 0.00 66.02 66.09 1x44 s SER 53 CO -0.03 -0.13 0.81 0.03 0.41 0.00 0.00 173.24 174.33 1x44 h ARG 54 N 2.29 0.19 -6.79 12.44 3.08 -1.91 -3.45 114.38 120.23 1x44 h ARG 54 Ca -0.40 -0.32 -0.48 0.00 0.07 0.00 0.00 59.98 58.84 1x44 h ARG 54 Cb 1.24 0.12 -0.02 0.00 0.08 0.00 0.00 29.97 31.39 1x44 h ARG 54 CO 0.64 1.15 0.20 0.71 -1.07 0.00 0.00 179.97 181.60 1x44 s TYR 55 N -2.36 3.49 -0.20 3.04 1.51 -1.26 -3.72 117.35 117.85 1x44 s TYR 55 Ca -0.16 1.45 -0.04 0.00 -1.01 0.00 0.00 57.07 57.31 1x44 s TYR 55 Cb 0.00 -2.70 0.07 0.00 -0.11 0.00 0.00 41.96 39.22 1x44 s TYR 55 CO 0.77 0.13 0.07 1.03 -1.11 0.00 0.00 175.55 176.44 1x44 s ARG 56 N -2.60 0.37 -0.39 -0.62 0.52 -1.12 -4.21 118.95 110.90 1x44 s ARG 56 Ca 0.52 -0.32 -0.22 0.00 -0.52 0.00 0.00 55.73 55.19 1x44 s ARG 56 Cb -0.13 -1.91 0.01 0.00 0.52 0.00 0.00 34.95 33.44 1x44 s ARG 56 CO 0.18 -0.70 0.71 0.42 0.02 0.00 0.00 175.30 175.93 1x44 s ILE 57 N 1.98 4.79 0.17 1.52 1.01 -1.26 -2.88 121.20 126.52 1x44 s ILE 57 Ca 0.02 0.57 0.05 0.00 0.00 0.00 0.00 60.65 61.29 1x44 s ILE 57 Cb -0.17 -4.18 -0.04 0.00 0.01 0.00 0.00 42.46 38.09 1x44 s ILE 57 CO -0.12 -0.46 0.16 -0.60 0.00 0.00 0.00 174.94 173.91 1x44 s ARG 58 N 2.95 2.96 -0.19 2.79 3.52 -1.08 -5.01 118.95 124.88 1x44 s ARG 58 Ca 0.27 -0.85 0.00 0.00 -0.13 0.00 0.00 55.73 55.03 1x44 s ARG 58 Cb -0.14 -2.68 0.04 0.00 -1.56 0.00 0.00 34.95 30.62 1x44 s ARG 58 CO 0.17 0.49 -0.08 0.08 -0.81 0.00 0.00 175.30 175.15 1x44 s VAL 59 N -1.76 1.47 -0.31 7.11 1.01 -1.26 -2.77 120.40 123.88 1x44 s VAL 59 Ca 0.31 -0.93 0.02 0.00 0.00 0.00 0.00 61.98 61.39 1x44 s VAL 59 Cb -0.10 -1.60 0.09 0.00 0.00 0.00 0.00 36.38 34.77 1x44 s VAL 59 CO 0.24 0.12 0.03 -1.61 0.00 0.00 0.00 175.10 173.88 1x44 s GLU 60 N 1.47 1.42 6.70 2.72 2.02 -0.61 -5.04 118.70 127.37 1x44 s GLU 60 Ca -0.01 -1.54 0.00 0.00 0.02 0.00 0.00 54.97 53.43 1x44 s GLU 60 Cb -0.16 -2.84 0.00 0.00 0.10 0.00 0.00 34.13 31.22 1x44 s GLU 60 CO -0.08 -0.87 0.00 0.41 0.02 0.00 0.00 175.26 174.74 1x44 n GLY 61 N 4.45 2.32 0.70 -1.39 0.00 -1.26 -1.31 105.19 108.71 1x44 n GLY 61 Ca -0.01 0.24 0.08 0.00 0.00 0.00 0.00 46.02 46.33 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 4.78 2.62 -4.38 1.61 5.02 -1.26 -1.24 118.16 125.30 1x44 n LYS 62 Ca 0.00 -2.71 -0.19 0.00 -2.02 0.00 0.00 58.31 53.38 1x44 n LYS 62 Cb 0.00 -1.72 -0.15 0.00 -0.02 0.00 0.00 35.03 33.14 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 -2.67 0.85 0.17 1.97 -2.85 -0.42 -2.06 119.74 114.72 1x44 s LYS 63 Ca 0.38 -0.32 0.05 0.00 -1.00 0.00 0.00 55.97 55.09 1x44 s LYS 63 Cb 0.31 -0.81 -0.04 0.00 -2.06 0.00 0.00 37.83 35.23 1x44 s LYS 63 CO 0.08 0.16 0.14 -1.01 0.10 0.00 0.00 175.35 174.82 1x44 s HIS 64 N -0.02 3.14 -0.17 1.78 3.76 0.33 -1.58 115.29 122.53 1x44 s HIS 64 Ca 0.00 -0.03 -0.04 0.00 -0.15 0.00 0.00 55.06 54.84 1x44 s HIS 64 Cb -0.06 -1.50 0.06 0.00 1.11 0.00 0.00 32.58 32.19 1x44 s HIS 64 CO -0.00 0.52 0.08 0.42 -0.85 0.00 0.00 174.74 174.91 1x44 s ILE 65 N -1.79 0.05 -0.53 0.60 1.09 -1.12 -1.09 121.20 118.41 1x44 s ILE 65 Ca 0.31 -0.24 -0.18 0.00 -1.10 0.00 0.00 60.65 59.44 1x44 s ILE 65 Cb -0.10 -0.67 0.08 0.00 -1.06 0.00 0.00 42.46 40.71 1x44 s ILE 65 CO 0.23 -0.26 0.61 -0.22 -0.10 0.00 0.00 174.94 175.21 1x44 s LEU 66 N 2.08 5.22 0.20 2.97 2.96 0.53 -2.64 118.68 130.00 1x44 s LEU 66 Ca 0.01 -1.15 -0.09 0.00 -0.22 0.00 0.00 54.13 52.69 1x44 s LEU 66 Cb -0.16 -2.36 -0.07 0.00 0.50 0.00 0.00 46.19 44.10 1x44 s LEU 66 CO -0.09 -0.92 0.51 -0.51 -1.32 0.00 0.00 176.35 174.02 1x44 s ILE 67 N 2.47 4.98 -0.30 6.68 -1.16 -1.14 -1.32 121.20 131.42 1x44 s ILE 67 Ca 0.12 0.40 -0.01 0.00 -0.51 0.00 0.00 60.65 60.65 1x44 s ILE 67 Cb -0.22 -3.62 0.10 0.00 0.61 0.00 0.00 42.46 39.32 1x44 s ILE 67 CO 0.09 -0.02 0.09 -0.63 -2.81 0.00 0.00 174.94 171.66 1x44 s ILE 68 N -1.75 0.89 -0.50 2.00 1.01 0.33 -2.81 121.20 120.38 1x44 s ILE 68 Ca 0.45 -1.35 -0.27 0.00 0.00 0.00 0.00 60.65 59.48 1x44 s ILE 68 Cb -0.12 -1.64 -0.03 0.00 0.01 0.00 0.00 42.46 40.69 1x44 s ILE 68 CO 0.22 -0.62 1.91 -1.61 0.00 0.00 0.00 174.94 174.84 1x44 s GLU 69 N 1.62 2.81 0.00 2.79 2.02 -1.24 -2.99 118.70 123.70 1x44 s GLU 69 Ca 0.09 1.01 0.00 0.00 0.02 0.00 0.00 54.97 56.08 1x44 s GLU 69 Cb -0.17 -4.35 0.00 0.00 0.10 0.00 0.00 34.13 29.71 1x44 s GLU 69 CO -0.23 -2.50 0.00 0.41 0.02 0.00 0.00 175.26 172.96 1x44 n GLY 70 N 5.64 -2.06 3.42 -1.39 0.00 -1.21 -4.98 105.19 104.62 1x44 n GLY 70 Ca 0.23 -0.40 -0.44 0.00 0.00 0.00 0.00 46.02 45.41 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 0.00 3.49 0.77 4.61 0.00 0.45 -4.77 121.76 126.30 1x44 s ALA 71 Ca 0.00 -2.74 -0.06 0.00 0.00 0.00 0.00 51.96 49.15 1x44 s ALA 71 Cb 0.00 -3.88 0.12 0.00 0.00 0.00 0.00 23.12 19.36 1x44 s ALA 71 CO 0.00 -2.77 1.07 0.95 0.00 0.00 0.00 175.76 175.01 1x44 s THR 72 N 2.32 2.17 0.32 0.00 -4.23 -1.26 -1.83 115.64 113.13 1x44 s THR 72 Ca 0.27 -0.35 0.06 0.00 -1.18 0.00 0.00 61.69 60.48 1x44 s THR 72 Cb -0.09 -2.82 0.30 0.00 1.34 0.00 0.00 72.50 71.23 1x44 s THR 72 CO -0.06 0.00 1.83 0.11 -0.54 0.00 0.00 174.62 175.96 1x44 h LYS 73 N -0.80 0.80 -0.36 3.99 1.79 -1.94 0.03 116.57 120.08 1x44 h LYS 73 Ca -0.41 -0.05 -0.10 0.00 -2.18 0.00 0.00 60.65 57.91 1x44 h LYS 73 Cb 1.27 -0.18 -0.02 0.00 -1.58 0.00 0.00 32.23 31.73 1x44 h LYS 73 CO 0.46 0.53 -0.18 0.00 -1.08 0.00 0.00 179.45 179.18 1x44 h ALA 74 N 1.58 1.01 -0.15 3.86 0.00 -1.96 -2.63 119.26 120.97 1x44 h ALA 74 Ca 0.50 -0.34 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1x44 h ALA 74 Cb 0.69 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1x44 h ALA 74 CO -0.27 0.59 0.12 -0.44 0.00 0.00 0.00 179.25 179.25 1x44 h ASP 75 N 0.60 0.00 -0.62 0.00 5.19 -1.33 -3.39 116.42 116.87 1x44 h ASP 75 Ca 0.09 0.00 -0.10 0.00 -0.62 0.00 0.00 57.03 56.40 1x44 h ASP 75 Cb 0.64 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.16 1x44 h ASP 75 CO 0.05 0.00 0.36 0.00 -3.12 0.00 0.00 179.24 176.53 1x44 s ALA 76 N -4.94 0.88 0.22 3.45 0.00 -0.99 -4.85 121.76 115.53 1x44 s ALA 76 Ca -0.05 -0.62 -0.08 0.00 0.00 0.00 0.00 51.96 51.22 1x44 s ALA 76 Cb 0.17 -4.53 -0.02 0.00 0.00 0.00 0.00 23.12 18.74 1x44 s ALA 76 CO 0.65 -5.63 0.33 0.00 0.00 0.00 0.00 175.76 171.11 1x44 s ALA 77 N 14.32 0.33 -0.58 0.00 0.00 -1.22 -4.95 121.76 129.67 1x44 s ALA 77 Ca 0.94 -1.21 -0.28 0.00 0.00 0.00 0.00 51.96 51.41 1x44 s ALA 77 Cb -0.14 1.19 0.02 0.00 0.00 0.00 0.00 23.12 24.19 1x44 s ALA 77 CO 0.12 -0.74 1.29 -2.00 0.00 0.00 0.00 175.76 174.43 1x44 s GLU 78 N -4.07 3.41 -0.40 0.00 2.12 -1.26 -3.22 118.70 115.28 1x44 s GLU 78 Ca 0.29 0.32 -0.24 0.00 0.36 0.00 0.00 54.97 55.70 1x44 s GLU 78 Cb 0.03 -4.07 0.02 0.00 0.26 0.00 0.00 34.13 30.36 1x44 s GLU 78 CO 0.10 -1.81 0.81 0.71 -0.54 0.00 0.00 175.26 174.53 1x44 s TYR 79 N 5.46 3.06 -0.05 5.30 1.51 0.00 -1.14 117.35 131.49 1x44 s TYR 79 Ca 0.47 0.46 0.05 0.00 -1.01 0.00 0.00 57.07 57.04 1x44 s TYR 79 Cb -0.09 -3.55 -0.01 0.00 -0.11 0.00 0.00 41.96 38.21 1x44 s TYR 79 CO 0.25 -0.84 -0.20 -1.12 -1.11 0.00 0.00 175.55 172.52 1x44 s SER 80 N 1.96 2.52 0.34 2.29 0.01 -0.48 -0.75 113.70 119.59 1x44 s SER 80 Ca 0.32 -0.42 0.07 0.00 1.31 0.00 0.00 55.95 57.23 1x44 s SER 80 Cb -0.12 -0.71 -0.01 0.00 0.21 0.00 0.00 66.02 65.39 1x44 s SER 80 CO 0.19 0.19 0.46 0.68 0.41 0.00 0.00 173.24 175.17 1x44 s VAL 81 N -0.03 4.02 -0.13 3.43 -7.23 -0.18 -0.03 120.40 120.25 1x44 s VAL 81 Ca -0.04 -1.02 -0.05 0.00 -1.81 0.00 0.00 61.98 59.06 1x44 s VAL 81 Cb -0.13 -3.39 0.06 0.00 0.56 0.00 0.00 36.38 33.49 1x44 s VAL 81 CO 0.03 -0.16 0.28 -0.32 -0.31 0.00 0.00 175.10 174.62 1x44 s MET 82 N -4.16 0.17 0.30 4.82 1.75 0.19 -2.55 119.30 119.81 1x44 s MET 82 Ca 0.45 0.76 0.02 0.00 -1.25 0.00 0.00 55.69 55.66 1x44 s MET 82 Cb -0.09 -0.01 0.02 0.00 2.84 0.00 0.00 34.83 37.58 1x44 s MET 82 CO 0.31 -0.27 0.14 0.25 -0.65 0.00 0.00 175.02 174.80 1x44 n THR 83 N 5.24 0.00 -0.06 10.11 -2.24 0.58 -0.43 114.28 127.49 1x44 n THR 83 Ca -0.08 -1.28 0.10 0.00 -2.27 0.00 0.00 64.05 60.52 1x44 n THR 83 Cb 0.50 -0.04 0.48 0.00 -2.10 0.00 0.00 70.33 69.17 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 0.81 0.96 -0.34 4.28 1.35 -1.87 -3.29 112.91 114.80 1x44 h THR 84 Ca -0.21 -0.16 -0.25 0.00 -0.55 0.00 0.00 66.41 65.24 1x44 h THR 84 Cb 0.72 0.46 -0.26 0.00 -1.73 0.00 0.00 68.15 67.34 1x44 h THR 84 CO 0.34 0.08 -0.70 0.61 -0.25 0.00 0.00 175.52 175.61 1x44 n GLY 85 N -1.50 1.63 3.51 5.82 0.00 -1.06 -4.56 105.19 109.02 1x44 n GLY 85 Ca 0.08 -0.61 -0.08 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.18 -0.44 -0.02 -0.02 0.00 -0.22 -3.85 107.32 100.59 1x44 s GLY 86 Ca 0.21 1.10 -0.20 0.00 0.00 0.00 0.00 44.72 45.83 1x44 s GLY 86 CO -0.06 0.37 0.43 -0.86 0.00 0.00 0.00 173.10 172.99 1x44 s GLN 87 N -2.99 0.80 0.10 2.90 1.03 -1.26 -0.31 119.66 119.93 1x44 s GLN 87 Ca 0.05 -0.05 -0.05 0.00 0.04 0.00 0.00 55.36 55.36 1x44 s GLN 87 Cb -0.01 0.37 -0.02 0.00 0.03 0.00 0.00 33.01 33.37 1x44 s GLN 87 CO -0.08 -0.23 0.11 0.45 -2.54 0.00 0.00 175.29 172.99 1x44 s SER 88 N -1.30 0.26 -0.03 12.60 0.15 -1.06 -4.89 113.70 119.43 1x44 s SER 88 Ca -0.13 -0.91 -0.09 0.00 0.70 0.00 0.00 55.95 55.53 1x44 s SER 88 Cb -0.03 0.30 0.01 0.00 -1.71 0.00 0.00 66.02 64.59 1x44 s SER 88 CO 0.06 -0.71 0.21 -0.94 1.20 0.00 0.00 173.24 173.06 1x44 s SER 89 N -2.93 -0.12 -0.09 5.45 1.04 -1.26 -1.01 113.70 114.78 1x44 s SER 89 Ca 0.11 0.10 -0.15 0.00 0.48 0.00 0.00 55.95 56.49 1x44 s SER 89 Cb 0.06 0.32 0.03 0.00 0.10 0.00 0.00 66.02 66.54 1x44 s SER 89 CO -0.06 -0.28 0.37 0.00 0.98 0.00 0.00 173.24 174.24 1x44 s ALA 90 N -0.84 -0.91 -0.19 5.32 0.00 0.07 -4.53 121.76 120.68 1x44 s ALA 90 Ca -0.09 0.80 -0.12 0.00 0.00 0.00 0.00 51.96 52.54 1x44 s ALA 90 Cb -0.05 -0.33 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 1x44 s ALA 90 CO 0.02 -0.22 0.23 0.15 0.00 0.00 0.00 175.76 175.94 1x44 s LYS 91 N -0.44 4.21 -0.32 0.00 1.02 -1.26 -0.82 119.74 122.14 1x44 s LYS 91 Ca -0.06 -0.05 -0.02 0.00 0.02 0.00 0.00 55.97 55.86 1x44 s LYS 91 Cb -0.04 -3.45 0.06 0.00 -0.52 0.00 0.00 37.83 33.88 1x44 s LYS 91 CO 0.02 0.21 0.03 -1.17 -0.92 0.00 0.00 175.35 173.52 1x44 s LEU 92 N 0.59 4.10 -0.37 3.17 2.96 -1.20 -1.51 118.68 126.41 1x44 s LEU 92 Ca 0.13 -1.37 -0.15 0.00 -0.22 0.00 0.00 54.13 52.52 1x44 s LEU 92 Cb -0.12 -1.73 0.00 0.00 0.50 0.00 0.00 46.19 44.83 1x44 s LEU 92 CO 0.02 -0.30 0.32 -0.44 -1.32 0.00 0.00 176.35 174.63 1x44 s SER 93 N 1.32 6.12 -0.26 3.68 0.01 -0.70 -3.43 113.70 120.44 1x44 s SER 93 Ca -0.03 -0.56 -0.14 0.00 1.31 0.00 0.00 55.95 56.53 1x44 s SER 93 Cb -0.20 -2.17 -0.04 0.00 0.21 0.00 0.00 66.02 63.82 1x44 s SER 93 CO -0.01 -0.38 0.33 -0.69 0.41 0.00 0.00 173.24 172.90 1x44 s VAL 94 N 1.84 5.21 0.06 3.43 1.01 -1.26 -1.55 120.40 129.15 1x44 s VAL 94 Ca 0.08 0.49 0.04 0.00 0.00 0.00 0.00 61.98 62.59 1x44 s VAL 94 Cb -0.18 -3.66 -0.04 0.00 0.00 0.00 0.00 36.38 32.50 1x44 s VAL 94 CO 0.11 0.19 -0.00 -1.81 0.00 0.00 0.00 175.10 173.59 1x44 s ASP 95 N 1.59 5.02 -0.36 3.32 1.01 0.15 -4.80 116.67 122.60 1x44 s ASP 95 Ca 0.14 -0.13 -0.22 0.00 0.71 0.00 0.00 52.55 53.04 1x44 s ASP 95 Cb -0.16 -1.23 0.01 0.00 1.01 0.00 0.00 42.92 42.56 1x44 s ASP 95 CO 0.10 0.21 0.74 -0.76 0.21 0.00 0.00 175.17 175.67 1x44 s LEU 96 N -2.06 4.17 0.17 1.23 1.43 -1.26 0.80 118.68 123.16 1x44 s LEU 96 Ca 0.24 0.28 -0.06 0.00 -1.03 0.00 0.00 54.13 53.55 1x44 s LEU 96 Cb -0.12 -2.96 -0.06 0.00 0.03 0.00 0.00 46.19 43.09 1x44 s LEU 96 CO 0.16 -0.70 0.43 -0.75 0.23 0.00 0.00 176.35 175.71 1x44 s LYS 97 N 2.99 3.68 -0.37 1.70 2.20 -1.26 -4.93 119.74 123.75 1x44 s LYS 97 Ca 0.29 0.03 0.01 0.00 -0.36 0.00 0.00 55.97 55.94 1x44 s LYS 97 Cb -0.14 -2.79 0.10 0.00 -1.51 0.00 0.00 37.83 33.49 1x44 s LYS 97 CO 0.16 0.43 0.11 0.45 -0.36 0.00 0.00 175.35 176.14 1x44 s SER 98 N -2.39 4.99 0.00 1.43 0.15 -1.26 -4.96 113.70 111.67 1x44 s SER 98 Ca 0.43 -2.04 0.00 0.00 0.70 0.00 0.00 55.95 55.03 1x44 s SER 98 Cb -0.12 -1.72 0.00 0.00 -1.71 0.00 0.00 66.02 62.47 1x44 s SER 98 CO 0.23 -0.44 0.00 0.61 1.20 0.00 0.00 173.24 174.84 1x44 n GLY 99 N 4.43 -2.33 0.21 9.45 0.00 -1.26 -4.89 105.19 110.81 1x44 n GLY 99 Ca -0.00 -1.31 0.08 0.00 0.00 0.00 0.00 46.02 44.79 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 0.00 0.00 -6.13 1.61 0.13 -2.08 -3.46 132.00 122.08 1x44 h PRO 100 Ca 0.00 0.00 -0.70 0.00 -0.87 0.00 0.00 66.00 64.43 1x44 h PRO 100 Cb 0.00 0.00 0.08 0.00 0.13 0.00 0.00 31.00 31.21 1x44 h PRO 100 CO 0.00 0.28 -0.03 -1.13 -0.23 0.00 0.00 178.00 176.88 1x44 n SER 101 N -3.59 0.14 -4.68 1.44 3.41 -1.26 -4.84 113.62 104.25 1x44 n SER 101 Ca -0.01 1.14 -0.43 0.00 -0.26 0.00 0.00 58.87 59.32 1x44 n SER 101 Cb 0.41 -1.04 -0.02 0.00 -0.26 0.00 0.00 64.21 63.30 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 -0.29 6.96 0.00 4.04 0.15 -1.26 -5.11 113.70 118.18 1x44 s SER 102 Ca 0.76 1.83 0.00 0.00 0.70 0.00 0.00 55.95 59.25 1x44 s SER 102 Cb -1.01 -2.55 0.00 0.00 -1.71 0.00 0.00 66.02 60.75 1x44 s SER 102 CO 0.55 -0.69 0.42 0.61 1.20 0.00 0.00 173.24 175.33