#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 4.96 -0.10 1.61 0.01 -1.26 -5.05 113.70 113.87 1x44 s SER 2 Ca 0.00 -0.06 -0.03 0.00 1.31 0.00 0.00 55.95 57.17 1x44 s SER 2 Cb 0.00 -1.25 -0.02 0.00 0.21 0.00 0.00 66.02 64.96 1x44 s SER 2 CO 0.00 0.27 0.11 0.77 0.41 0.00 0.00 173.24 174.81 1x44 h SER 3 N 4.34 -0.05 0.00 2.44 4.64 -2.04 -3.41 113.55 119.46 1x44 h SER 3 Ca -0.49 -0.06 0.00 0.00 -0.47 0.00 0.00 61.79 60.78 1x44 h SER 3 Cb 1.17 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1x44 h SER 3 CO 0.56 0.47 0.00 0.61 -0.87 0.00 0.00 176.83 177.61 1x44 n GLY 4 N 1.62 -1.41 3.90 -0.77 0.00 -1.26 -4.58 105.19 102.68 1x44 n GLY 4 Ca -0.01 0.30 -0.28 0.00 0.00 0.00 0.00 46.02 46.03 1x44 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x44 s SER 5 N -2.31 5.49 -0.67 1.61 1.04 -1.26 -5.05 113.70 112.56 1x44 s SER 5 Ca 0.00 0.89 0.05 0.00 0.48 0.00 0.00 55.95 57.37 1x44 s SER 5 Cb 0.00 -1.79 0.16 0.00 0.10 0.00 0.00 66.02 64.50 1x44 s SER 5 CO 0.00 -1.21 0.45 -0.55 0.98 0.00 0.00 173.24 172.91 1x44 s SER 6 N -4.34 4.66 0.49 7.02 0.15 -1.26 -4.65 113.70 115.78 1x44 s SER 6 Ca 0.56 -3.70 0.06 0.00 0.70 0.00 0.00 55.95 53.57 1x44 s SER 6 Cb -0.11 -1.61 0.06 0.00 -1.71 0.00 0.00 66.02 62.66 1x44 s SER 6 CO 0.48 -0.11 0.50 0.61 1.20 0.00 0.00 173.24 175.92 1x44 n GLY 7 N 2.18 2.46 3.26 9.45 0.00 -1.26 -4.98 105.19 116.31 1x44 n GLY 7 Ca 0.17 -2.26 -0.34 0.00 0.00 0.00 0.00 46.02 43.60 1x44 n GLY 7 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1x44 s ILE 8 N -2.31 2.77 -0.10 -0.61 1.01 -1.26 -4.81 121.20 115.89 1x44 s ILE 8 Ca 0.38 -0.72 -0.03 0.00 0.00 0.00 0.00 60.65 60.28 1x44 s ILE 8 Cb -0.03 -2.19 -0.03 0.00 0.01 0.00 0.00 42.46 40.22 1x44 s ILE 8 CO 0.24 0.50 0.01 -0.04 0.00 0.00 0.00 174.94 175.65 1x44 s MET 9 N 0.98 3.12 -0.66 2.79 -1.94 -1.24 -1.38 119.30 120.97 1x44 s MET 9 Ca -0.02 -0.39 -0.27 0.00 -1.71 0.00 0.00 55.69 53.30 1x44 s MET 9 Cb -0.15 -2.86 0.02 0.00 2.01 0.00 0.00 34.83 33.85 1x44 s MET 9 CO -0.02 0.65 1.43 0.08 -0.01 0.00 0.00 175.02 177.15 1x44 s VAL 10 N -0.74 3.68 0.13 -6.03 1.01 -1.26 0.86 120.40 118.05 1x44 s VAL 10 Ca 0.12 0.47 -0.14 0.00 0.00 0.00 0.00 61.98 62.43 1x44 s VAL 10 Cb -0.12 -4.58 -0.01 0.00 0.00 0.00 0.00 36.38 31.68 1x44 s VAL 10 CO 0.02 -1.45 1.59 0.71 0.00 0.00 0.00 175.10 175.98 1x44 h THR 11 N 6.30 1.25 -3.49 3.92 1.35 -1.66 -3.39 112.91 117.20 1x44 h THR 11 Ca -0.27 -0.97 -0.70 0.00 -0.55 0.00 0.00 66.41 63.92 1x44 h THR 11 Cb 1.08 1.04 -0.34 0.00 -1.73 0.00 0.00 68.15 68.21 1x44 h THR 11 CO 1.23 0.34 -0.54 -0.75 -0.25 0.00 0.00 175.52 175.55 1x44 s LYS 12 N -5.08 2.11 0.50 4.72 2.20 -1.15 -4.97 119.74 118.07 1x44 s LYS 12 Ca -0.13 -1.75 -0.21 0.00 -0.36 0.00 0.00 55.97 53.52 1x44 s LYS 12 Cb 0.10 -3.59 -0.07 0.00 -1.51 0.00 0.00 37.83 32.77 1x44 s LYS 12 CO 0.80 -1.04 1.15 -0.65 -0.36 0.00 0.00 175.35 175.25 1x44 s GLN 13 N 1.19 3.58 0.83 4.03 -1.52 -1.26 -3.10 119.66 123.40 1x44 s GLN 13 Ca 0.07 1.71 -0.13 0.00 -1.95 0.00 0.00 55.36 55.06 1x44 s GLN 13 Cb -0.23 -2.24 0.08 0.00 -0.22 0.00 0.00 33.01 30.40 1x44 s GLN 13 CO -0.03 -0.68 1.08 1.28 -0.25 0.00 0.00 175.29 176.69 1x44 n LEU 14 N -0.83 3.65 -4.19 2.90 4.77 -1.26 -4.98 117.00 117.06 1x44 n LEU 14 Ca 0.09 0.55 -0.24 0.00 -0.03 0.00 0.00 56.01 56.38 1x44 n LEU 14 Cb 0.49 -1.46 -0.14 0.00 -2.33 0.00 0.00 43.42 39.98 1x44 n LEU 14 CO 0.45 -2.01 -0.50 -1.61 -1.33 0.00 0.00 177.39 172.39 1x44 s GLU 15 N -4.03 1.27 0.10 3.23 2.02 -1.26 -4.78 118.70 115.24 1x44 s GLU 15 Ca 0.71 -0.76 -0.36 0.00 0.02 0.00 0.00 54.97 54.58 1x44 s GLU 15 Cb -0.28 -1.30 -0.15 0.00 0.10 0.00 0.00 34.13 32.50 1x44 s GLU 15 CO 0.53 0.34 1.47 -3.47 0.02 0.00 0.00 175.26 174.15 1x44 n ASP 16 N 2.19 2.31 -4.37 -0.19 2.03 -1.26 -4.69 116.55 112.56 1x44 n ASP 16 Ca -0.16 1.10 -0.30 0.00 0.52 0.00 0.00 54.79 55.95 1x44 n ASP 16 Cb 0.54 -1.29 -0.14 0.00 -0.72 0.00 0.00 41.12 39.51 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 0.89 2.23 -0.28 5.18 2.01 -0.38 -4.97 115.64 120.32 1x44 s THR 17 Ca 0.83 -1.59 0.02 0.00 0.31 0.00 0.00 61.69 61.26 1x44 s THR 17 Cb -0.84 -1.94 0.08 0.00 0.01 0.00 0.00 72.50 69.81 1x44 s THR 17 CO 0.44 0.21 -0.01 -0.89 -0.69 0.00 0.00 174.62 173.69 1x44 s THR 18 N -0.95 1.75 0.47 -0.82 2.01 -1.26 -1.72 115.64 115.12 1x44 s THR 18 Ca 0.13 -1.66 0.04 0.00 0.31 0.00 0.00 61.69 60.51 1x44 s THR 18 Cb -0.10 -2.12 0.04 0.00 0.01 0.00 0.00 72.50 70.32 1x44 s THR 18 CO 0.04 -0.34 0.32 0.00 -0.69 0.00 0.00 174.62 173.95 1x44 n ALA 19 N 4.53 0.69 -2.54 7.40 0.00 0.13 -4.96 120.51 125.77 1x44 n ALA 19 Ca -0.06 -1.92 -0.24 0.00 0.00 0.00 0.00 53.44 51.22 1x44 n ALA 19 Cb 0.43 0.82 -0.09 0.00 0.00 0.00 0.00 19.45 20.61 1x44 n ALA 19 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.50 178.21 1x44 s TYR 20 N -2.38 2.49 -0.30 0.00 2.02 -1.26 -1.73 117.35 116.19 1x44 s TYR 20 Ca 0.24 -0.28 -0.30 0.00 -0.37 0.00 0.00 57.07 56.37 1x44 s TYR 20 Cb -0.02 -1.12 -0.07 0.00 -0.40 0.00 0.00 41.96 40.34 1x44 s TYR 20 CO 0.15 0.63 2.25 0.00 -1.57 0.00 0.00 175.55 177.01 1x44 n GLY 22 N 6.03 3.15 3.73 0.00 0.00 -0.53 -4.88 105.19 112.70 1x44 n GLY 22 Ca 0.35 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.72 1.55 -0.21 1.61 0.41 0.59 -4.02 118.70 117.91 1x44 s GLU 23 Ca 0.00 0.93 -0.13 0.00 -0.41 0.00 0.00 54.97 55.37 1x44 s GLU 23 Cb 0.00 -1.83 -0.05 0.00 -1.78 0.00 0.00 34.13 30.47 1x44 s GLU 23 CO 0.00 -2.07 0.25 0.50 -0.49 0.00 0.00 175.26 173.45 1x44 s ARG 24 N -4.92 4.14 -0.17 1.61 3.52 -1.26 -0.00 118.95 121.87 1x44 s ARG 24 Ca 0.63 -0.06 -0.10 0.00 -0.13 0.00 0.00 55.73 56.06 1x44 s ARG 24 Cb -0.18 -3.51 -0.05 0.00 -1.56 0.00 0.00 34.95 29.66 1x44 s ARG 24 CO 0.57 0.08 0.18 0.08 -0.81 0.00 0.00 175.30 175.39 1x44 s VAL 25 N 0.97 5.39 -0.27 7.11 1.01 -1.01 -4.91 120.40 128.69 1x44 s VAL 25 Ca 0.12 0.29 0.02 0.00 0.00 0.00 0.00 61.98 62.42 1x44 s VAL 25 Cb -0.13 -3.50 0.07 0.00 0.00 0.00 0.00 36.38 32.82 1x44 s VAL 25 CO 0.05 0.47 -0.03 -1.61 0.00 0.00 0.00 175.10 173.97 1x44 s GLU 26 N 0.08 1.71 -0.40 2.72 2.02 -1.26 -0.08 118.70 123.49 1x44 s GLU 26 Ca 0.12 -1.33 -0.16 0.00 0.02 0.00 0.00 54.97 53.62 1x44 s GLU 26 Cb -0.12 -2.79 0.01 0.00 0.10 0.00 0.00 34.13 31.34 1x44 s GLU 26 CO 0.01 -0.70 0.36 -0.51 0.02 0.00 0.00 175.26 174.43 1x44 s LEU 27 N 1.20 4.86 0.08 1.80 1.43 -0.06 -4.90 118.68 123.09 1x44 s LEU 27 Ca -0.02 -0.67 0.01 0.00 -1.03 0.00 0.00 54.13 52.42 1x44 s LEU 27 Cb -0.19 -2.28 -0.04 0.00 0.03 0.00 0.00 46.19 43.71 1x44 s LEU 27 CO -0.08 -0.47 0.23 -0.70 0.23 0.00 0.00 176.35 175.56 1x44 s GLU 28 N 1.92 3.44 0.16 1.70 2.12 -1.26 -0.17 118.70 126.60 1x44 s GLU 28 Ca 0.09 -0.48 -0.24 0.00 0.36 0.00 0.00 54.97 54.70 1x44 s GLU 28 Cb -0.18 -3.02 0.06 0.00 0.26 0.00 0.00 34.13 31.25 1x44 s GLU 28 CO 0.12 0.59 0.78 0.00 -0.54 0.00 0.00 175.26 176.21 1x44 s GLU 30 N -3.54 1.10 0.42 0.00 2.02 -1.18 -0.43 118.70 117.08 1x44 s GLU 30 Ca 0.07 -1.40 0.04 0.00 0.02 0.00 0.00 54.97 53.70 1x44 s GLU 30 Cb -0.02 -0.82 -0.02 0.00 0.10 0.00 0.00 34.13 33.37 1x44 s GLU 30 CO -0.03 0.13 0.13 0.14 0.02 0.00 0.00 175.26 175.65 1x44 s VAL 31 N -2.83 0.59 0.06 2.63 -7.23 -0.86 -2.17 120.40 110.58 1x44 s VAL 31 Ca 0.15 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 58.17 1x44 s VAL 31 Cb -0.01 -2.31 -0.27 0.00 0.56 0.00 0.00 36.38 34.36 1x44 s VAL 31 CO 0.03 0.00 1.13 -1.28 -0.31 0.00 0.00 175.10 174.66 1x44 h SER 32 N 1.73 0.88 -2.21 4.85 0.87 0.13 -3.40 113.55 116.40 1x44 h SER 32 Ca -0.35 -0.79 -0.45 0.00 -1.23 0.00 0.00 61.79 58.96 1x44 h SER 32 Cb 1.28 -0.28 0.05 0.00 -0.44 0.00 0.00 62.40 63.02 1x44 h SER 32 CO 0.57 1.58 -0.01 -1.61 -0.53 0.00 0.00 176.83 176.82 1x44 s GLU 33 N -3.09 2.29 0.29 2.24 0.41 -1.26 -4.96 118.70 114.61 1x44 s GLU 33 Ca -0.10 -0.97 0.07 0.00 -0.41 0.00 0.00 54.97 53.57 1x44 s GLU 33 Cb 0.06 -2.47 -0.03 0.00 -1.78 0.00 0.00 34.13 29.91 1x44 s GLU 33 CO 0.93 -0.91 0.22 0.16 -0.49 0.00 0.00 175.26 175.16 1x44 s ASP 34 N -4.53 5.32 -1.40 -0.19 1.47 -1.26 -4.56 116.67 111.52 1x44 s ASP 34 Ca 0.60 -0.40 -0.16 0.00 1.18 0.00 0.00 52.55 53.78 1x44 s ASP 34 Cb -0.09 -1.17 0.16 0.00 -0.34 0.00 0.00 42.92 41.48 1x44 s ASP 34 CO 0.40 -0.17 0.40 -0.67 0.68 0.00 0.00 175.17 175.81 1x44 n ASP 35 N -1.23 -1.12 -3.82 2.11 2.03 -0.15 -4.87 116.55 109.50 1x44 n ASP 35 Ca -0.05 -0.95 -0.28 0.00 0.52 0.00 0.00 54.79 54.03 1x44 n ASP 35 Cb 0.59 -1.21 0.19 0.00 -0.72 0.00 0.00 41.12 39.97 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 n ALA 36 N -3.26 -1.43 -3.74 -1.67 0.00 -1.26 -5.06 120.51 104.08 1x44 n ALA 36 Ca 0.05 -1.65 -0.30 0.00 0.00 0.00 0.00 53.44 51.54 1x44 n ALA 36 Cb 0.36 -0.08 -0.13 0.00 0.00 0.00 0.00 19.45 19.61 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 -5.61 3.79 0.47 0.00 2.47 -1.26 -5.03 114.94 109.76 1x44 s ASN 37 Ca 0.72 -2.51 -0.15 0.00 0.42 0.00 0.00 52.86 51.33 1x44 s ASN 37 Cb -0.02 -1.08 -0.08 0.00 -1.45 0.00 0.00 41.25 38.62 1x44 s ASN 37 CO 0.50 -0.29 0.91 0.68 -3.72 0.00 0.00 177.10 175.19 1x44 s VAL 38 N 0.49 4.59 -0.29 -5.21 -7.23 -1.26 -4.80 120.40 106.69 1x44 s VAL 38 Ca 0.16 1.07 -0.05 0.00 -1.81 0.00 0.00 61.98 61.35 1x44 s VAL 38 Cb -0.24 -3.71 0.02 0.00 0.56 0.00 0.00 36.38 33.01 1x44 s VAL 38 CO -0.03 -0.59 0.04 -0.54 -0.31 0.00 0.00 175.10 173.67 1x44 s LYS 39 N -3.88 2.94 0.07 4.82 -0.14 0.17 -4.90 119.74 118.82 1x44 s LYS 39 Ca 0.57 -0.94 -0.20 0.00 -1.36 0.00 0.00 55.97 54.04 1x44 s LYS 39 Cb -0.10 -3.26 -0.07 0.00 -1.68 0.00 0.00 37.83 32.73 1x44 s LYS 39 CO 0.29 -0.46 0.58 -1.58 -0.76 0.00 0.00 175.35 173.42 1x44 s TRP 40 N 1.43 3.80 -0.02 3.18 0.52 -1.26 0.17 118.94 126.77 1x44 s TRP 40 Ca 0.01 1.28 0.02 0.00 0.02 0.00 0.00 56.10 57.44 1x44 s TRP 40 Cb -0.17 -2.52 0.00 0.00 -1.15 0.00 0.00 33.47 29.63 1x44 s TRP 40 CO 0.00 0.57 -0.08 -0.06 0.02 0.00 0.00 176.95 177.40 1x44 s PHE 41 N -1.03 0.77 -0.46 -1.98 0.40 0.16 -2.14 117.98 113.69 1x44 s PHE 41 Ca 0.29 -0.17 -0.12 0.00 -0.60 0.00 0.00 56.93 56.34 1x44 s PHE 41 Cb -0.20 -0.54 0.09 0.00 0.51 0.00 0.00 43.02 42.89 1x44 s PHE 41 CO 0.19 -0.06 0.35 0.21 0.70 0.00 0.00 175.22 176.61 1x44 s LYS 42 N 0.07 2.76 -1.63 0.44 2.20 0.28 -1.39 119.74 122.47 1x44 s LYS 42 Ca -0.01 -1.49 0.00 0.00 -0.36 0.00 0.00 55.97 54.11 1x44 s LYS 42 Cb -0.06 -3.98 0.00 0.00 -1.51 0.00 0.00 37.83 32.28 1x44 s LYS 42 CO -0.00 -1.06 0.00 0.09 -0.36 0.00 0.00 175.35 174.02 1x44 n ASN 43 N 5.05 -5.10 0.00 1.43 3.02 -0.78 -1.97 115.26 116.91 1x44 n ASN 43 Ca -0.11 0.16 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1x44 n ASN 43 Cb 0.43 -4.16 0.00 0.00 -0.61 0.00 0.00 39.78 35.44 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 -0.95 1.98 3.82 7.41 0.00 -1.26 -5.05 105.19 111.14 1x44 n GLY 44 Ca -0.19 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.01 3.87 0.17 1.61 -1.05 -0.83 -4.96 118.70 117.50 1x44 s GLU 45 Ca 0.00 1.16 -0.23 0.00 -0.15 0.00 0.00 54.97 55.75 1x44 s GLU 45 Cb 0.00 -2.12 -0.08 0.00 -0.44 0.00 0.00 34.13 31.49 1x44 s GLU 45 CO 0.00 -0.35 0.74 -2.00 0.95 0.00 0.00 175.26 174.60 1x44 s GLU 46 N -3.59 4.43 -0.07 -4.83 2.12 -1.26 0.99 118.70 116.49 1x44 s GLU 46 Ca 0.63 1.02 -0.12 0.00 0.36 0.00 0.00 54.97 56.86 1x44 s GLU 46 Cb -0.13 -3.14 -0.05 0.00 0.26 0.00 0.00 34.13 31.07 1x44 s GLU 46 CO 0.24 0.53 0.30 0.42 -0.54 0.00 0.00 175.26 176.21 1x44 s ILE 47 N -1.26 5.24 -0.48 -3.70 1.01 -0.91 -4.82 121.20 116.28 1x44 s ILE 47 Ca 0.37 0.58 0.03 0.00 0.00 0.00 0.00 60.65 61.63 1x44 s ILE 47 Cb -0.21 -3.59 0.13 0.00 0.01 0.00 0.00 42.46 38.80 1x44 s ILE 47 CO 0.24 0.56 0.25 -0.63 0.00 0.00 0.00 174.94 175.36 1x44 s ILE 48 N -0.79 2.02 0.43 2.92 1.09 -1.26 -4.87 121.20 120.74 1x44 s ILE 48 Ca 0.20 -2.95 -0.07 0.00 -1.10 0.00 0.00 60.65 56.72 1x44 s ILE 48 Cb -0.14 -2.40 0.11 0.00 -1.06 0.00 0.00 42.46 38.96 1x44 s ILE 48 CO 0.09 -0.85 0.38 -0.81 -0.10 0.00 0.00 174.94 173.65 1x44 n PRO 49 N 3.32 -1.77 -2.57 2.79 -0.04 -1.26 -4.88 135.00 130.59 1x44 n PRO 49 Ca 0.07 -0.61 0.00 0.00 -0.04 0.00 0.00 63.50 62.91 1x44 n PRO 49 Cb 0.33 -0.57 0.00 0.00 -0.04 0.00 0.00 33.50 33.22 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 -0.08 -0.65 0.21 0.55 0.00 -1.25 -4.85 105.19 99.12 1x44 n GLY 50 Ca 0.05 -1.48 -0.06 0.00 0.00 0.00 0.00 46.02 44.53 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 2.78 0.44 -0.95 1.61 0.13 -1.97 -3.20 132.00 130.84 1x44 h PRO 51 Ca 0.00 -0.23 -0.60 0.00 -0.87 0.00 0.00 66.00 64.30 1x44 h PRO 51 Cb 0.00 0.01 -0.38 0.00 0.13 0.00 0.00 31.00 30.76 1x44 h PRO 51 CO 0.00 0.80 -0.24 1.63 -0.23 0.00 0.00 178.00 179.96 1x44 n LYS 52 N -4.01 3.30 -4.45 0.86 4.01 -1.26 -5.01 118.16 111.60 1x44 n LYS 52 Ca -0.02 -3.92 -0.22 0.00 -0.51 0.00 0.00 58.31 53.64 1x44 n LYS 52 Cb 0.52 -2.28 -0.10 0.00 -0.51 0.00 0.00 35.03 32.66 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -1.11 0.00 0.00 177.40 175.17 1x44 s SER 53 N -2.98 2.84 -0.12 4.39 0.01 -1.21 -5.07 113.70 111.57 1x44 s SER 53 Ca 0.55 -1.23 -0.17 0.00 1.31 0.00 0.00 55.95 56.41 1x44 s SER 53 Cb 0.44 -0.18 -0.26 0.00 0.21 0.00 0.00 66.02 66.22 1x44 s SER 53 CO -0.02 -0.37 0.53 0.03 0.41 0.00 0.00 173.24 173.82 1x44 h ARG 54 N 2.21 0.21 -6.67 12.44 -0.00 -1.89 -3.45 114.38 117.22 1x44 h ARG 54 Ca -0.40 -0.35 -0.50 0.00 -0.50 0.00 0.00 59.98 58.22 1x44 h ARG 54 Cb 1.24 0.13 -0.03 0.00 0.00 0.00 0.00 29.97 31.31 1x44 h ARG 54 CO 0.69 1.17 0.25 0.71 0.00 0.00 0.00 179.97 182.79 1x44 s TYR 55 N -2.45 3.84 -0.19 3.04 2.02 -1.26 -3.04 117.35 119.31 1x44 s TYR 55 Ca -0.21 1.71 -0.04 0.00 -0.37 0.00 0.00 57.07 58.16 1x44 s TYR 55 Cb 0.04 -2.84 0.06 0.00 -0.40 0.00 0.00 41.96 38.83 1x44 s TYR 55 CO 0.75 0.40 0.06 1.03 -1.57 0.00 0.00 175.55 176.22 1x44 s ARG 56 N -1.49 0.36 -0.46 -0.62 0.52 -0.93 -3.76 118.95 112.56 1x44 s ARG 56 Ca 0.42 -0.27 -0.22 0.00 -0.52 0.00 0.00 55.73 55.13 1x44 s ARG 56 Cb -0.22 -1.95 0.03 0.00 0.52 0.00 0.00 34.95 33.33 1x44 s ARG 56 CO 0.26 -0.67 0.74 0.42 0.02 0.00 0.00 175.30 176.08 1x44 s ILE 57 N 2.00 4.70 0.09 1.52 1.01 -1.26 -2.64 121.20 126.61 1x44 s ILE 57 Ca 0.01 0.23 0.02 0.00 0.00 0.00 0.00 60.65 60.91 1x44 s ILE 57 Cb -0.17 -4.31 -0.04 0.00 0.01 0.00 0.00 42.46 37.96 1x44 s ILE 57 CO -0.09 -0.73 0.15 -0.60 0.00 0.00 0.00 174.94 173.66 1x44 s ARG 58 N 3.15 3.11 -0.18 2.79 3.52 -0.97 -5.00 118.95 125.37 1x44 s ARG 58 Ca 0.26 -0.62 0.01 0.00 -0.13 0.00 0.00 55.73 55.25 1x44 s ARG 58 Cb -0.13 -2.84 0.03 0.00 -1.56 0.00 0.00 34.95 30.44 1x44 s ARG 58 CO 0.20 0.57 -0.16 0.08 -0.81 0.00 0.00 175.30 175.18 1x44 s VAL 59 N -1.50 1.88 -0.35 7.11 1.01 -1.26 -2.14 120.40 125.15 1x44 s VAL 59 Ca 0.32 -0.92 0.02 0.00 0.00 0.00 0.00 61.98 61.39 1x44 s VAL 59 Cb -0.12 -1.77 0.11 0.00 0.00 0.00 0.00 36.38 34.60 1x44 s VAL 59 CO 0.25 0.42 0.10 -1.61 0.00 0.00 0.00 175.10 174.26 1x44 s GLU 60 N 1.34 1.12 7.25 2.72 2.02 -0.58 -5.04 118.70 127.53 1x44 s GLU 60 Ca 0.03 -1.55 0.00 0.00 0.02 0.00 0.00 54.97 53.47 1x44 s GLU 60 Cb -0.14 -2.54 0.00 0.00 0.10 0.00 0.00 34.13 31.55 1x44 s GLU 60 CO -0.11 -1.00 0.00 0.41 0.02 0.00 0.00 175.26 174.58 1x44 n GLY 61 N 4.40 2.85 1.00 -1.39 0.00 -1.26 -1.84 105.19 108.94 1x44 n GLY 61 Ca 0.02 0.04 0.08 0.00 0.00 0.00 0.00 46.02 46.16 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 8.35 3.15 -4.15 1.61 5.02 -1.26 -0.98 118.16 129.89 1x44 n LYS 62 Ca 0.00 -2.84 -0.17 0.00 -2.02 0.00 0.00 58.31 53.28 1x44 n LYS 62 Cb 0.00 -1.86 -0.15 0.00 -0.02 0.00 0.00 35.03 33.00 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 -2.71 0.51 0.25 1.97 -2.85 -0.77 -2.03 119.74 114.11 1x44 s LYS 63 Ca 0.43 -0.16 0.06 0.00 -1.00 0.00 0.00 55.97 55.30 1x44 s LYS 63 Cb 0.34 -0.52 -0.03 0.00 -2.06 0.00 0.00 37.83 35.56 1x44 s LYS 63 CO 0.10 0.06 0.31 -1.01 0.10 0.00 0.00 175.35 174.90 1x44 s HIS 64 N 0.18 3.30 -0.16 1.78 3.76 0.42 -1.53 115.29 123.05 1x44 s HIS 64 Ca -0.02 -0.07 -0.04 0.00 -0.15 0.00 0.00 55.06 54.78 1x44 s HIS 64 Cb -0.06 -1.53 0.07 0.00 1.11 0.00 0.00 32.58 32.16 1x44 s HIS 64 CO -0.00 0.44 0.13 0.42 -0.85 0.00 0.00 174.74 174.88 1x44 s ILE 65 N -2.05 -0.17 -0.52 0.60 1.09 -0.91 -1.43 121.20 117.81 1x44 s ILE 65 Ca 0.34 -0.04 -0.18 0.00 -1.10 0.00 0.00 60.65 59.67 1x44 s ILE 65 Cb -0.09 -0.53 0.07 0.00 -1.06 0.00 0.00 42.46 40.85 1x44 s ILE 65 CO 0.28 -0.17 0.59 -0.22 -0.10 0.00 0.00 174.94 175.31 1x44 s LEU 66 N 2.21 5.21 -0.12 2.97 2.96 0.76 -2.30 118.68 130.38 1x44 s LEU 66 Ca 0.04 -1.11 -0.11 0.00 -0.22 0.00 0.00 54.13 52.72 1x44 s LEU 66 Cb -0.15 -2.36 -0.05 0.00 0.50 0.00 0.00 46.19 44.13 1x44 s LEU 66 CO -0.09 -0.88 0.25 -0.51 -1.32 0.00 0.00 176.35 173.80 1x44 s ILE 67 N 2.41 5.32 -0.23 6.68 -1.16 -1.08 -0.88 121.20 132.26 1x44 s ILE 67 Ca 0.12 0.47 0.00 0.00 -0.51 0.00 0.00 60.65 60.73 1x44 s ILE 67 Cb -0.21 -3.56 0.03 0.00 0.61 0.00 0.00 42.46 39.33 1x44 s ILE 67 CO 0.10 0.51 -0.12 -0.63 -2.81 0.00 0.00 174.94 171.99 1x44 s ILE 68 N -0.36 2.42 -0.53 2.00 1.01 0.88 -2.20 121.20 124.42 1x44 s ILE 68 Ca 0.17 -1.16 -0.27 0.00 0.00 0.00 0.00 60.65 59.39 1x44 s ILE 68 Cb -0.13 -2.22 0.03 0.00 0.01 0.00 0.00 42.46 40.15 1x44 s ILE 68 CO 0.05 0.25 1.07 -1.61 0.00 0.00 0.00 174.94 174.70 1x44 s GLU 69 N 1.25 3.51 0.00 2.79 2.02 -1.17 -2.41 118.70 124.69 1x44 s GLU 69 Ca -0.01 0.16 0.00 0.00 0.02 0.00 0.00 54.97 55.14 1x44 s GLU 69 Cb -0.16 -3.99 0.00 0.00 0.10 0.00 0.00 34.13 30.08 1x44 s GLU 69 CO -0.07 -1.50 0.00 0.41 0.02 0.00 0.00 175.26 174.12 1x44 n GLY 70 N 5.02 -0.05 3.55 -1.39 0.00 -1.24 -4.94 105.19 106.14 1x44 n GLY 70 Ca 0.07 -0.34 -0.41 0.00 0.00 0.00 0.00 46.02 45.33 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 -1.89 2.75 0.62 4.61 0.00 1.00 -4.73 121.76 124.11 1x44 s ALA 71 Ca 0.00 -2.12 -0.02 0.00 0.00 0.00 0.00 51.96 49.82 1x44 s ALA 71 Cb 0.00 -4.46 0.05 0.00 0.00 0.00 0.00 23.12 18.71 1x44 s ALA 71 CO 0.00 -3.53 0.88 0.99 0.00 0.00 0.00 175.76 174.10 1x44 s THR 72 N 5.01 2.48 0.45 0.00 2.01 -1.26 -1.45 115.64 122.88 1x44 s THR 72 Ca 0.43 -0.51 0.27 0.00 0.31 0.00 0.00 61.69 62.19 1x44 s THR 72 Cb -0.02 -2.97 0.47 0.00 0.01 0.00 0.00 72.50 69.99 1x44 s THR 72 CO -0.05 0.00 1.73 0.11 -0.69 0.00 0.00 174.62 175.71 1x44 h LYS 73 N -0.22 0.20 -0.54 4.92 6.56 -1.94 0.56 116.57 126.10 1x44 h LYS 73 Ca -0.43 -0.01 -0.11 0.00 -1.06 0.00 0.00 60.65 59.04 1x44 h LYS 73 Cb 1.30 -0.04 -0.02 0.00 -0.57 0.00 0.00 32.23 32.90 1x44 h LYS 73 CO 0.54 0.13 -0.09 0.00 -2.06 0.00 0.00 179.45 177.97 1x44 h ALA 74 N 1.54 0.74 -0.26 3.86 0.00 -1.98 -2.70 119.26 120.46 1x44 h ALA 74 Ca 0.67 -0.34 0.08 0.00 0.00 0.00 0.00 54.91 55.31 1x44 h ALA 74 Cb 2.08 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.66 1x44 h ALA 74 CO -0.26 0.64 0.23 -0.44 0.00 0.00 0.00 179.25 179.42 1x44 h ASP 75 N 0.89 0.00 -0.30 0.00 5.19 -0.22 -3.38 116.42 118.61 1x44 h ASP 75 Ca 0.14 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.53 1x44 h ASP 75 Cb 0.66 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.17 1x44 h ASP 75 CO 0.05 0.00 0.10 0.00 -3.12 0.00 0.00 179.24 176.27 1x44 n ALA 76 N -2.47 0.35 -2.95 3.45 0.00 -1.02 -4.82 120.51 113.05 1x44 n ALA 76 Ca 0.03 -1.45 -0.10 0.00 0.00 0.00 0.00 53.44 51.93 1x44 n ALA 76 Cb 0.38 -3.24 -0.06 0.00 0.00 0.00 0.00 19.45 16.52 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 14.41 0.12 -0.66 0.00 0.00 -1.25 -4.93 121.76 129.45 1x44 s ALA 77 Ca 0.93 -1.09 -0.28 0.00 0.00 0.00 0.00 51.96 51.53 1x44 s ALA 77 Cb -0.16 1.14 0.03 0.00 0.00 0.00 0.00 23.12 24.14 1x44 s ALA 77 CO 0.11 -0.79 1.23 -2.00 0.00 0.00 0.00 175.76 174.31 1x44 s GLU 78 N -3.99 3.34 -0.41 0.00 2.12 -1.26 -3.10 118.70 115.41 1x44 s GLU 78 Ca 0.26 -0.01 -0.24 0.00 0.36 0.00 0.00 54.97 55.34 1x44 s GLU 78 Cb 0.01 -4.10 0.02 0.00 0.26 0.00 0.00 34.13 30.32 1x44 s GLU 78 CO 0.10 -1.92 0.84 0.71 -0.54 0.00 0.00 175.26 174.45 1x44 s TYR 79 N 5.35 3.04 -0.03 5.30 1.51 -0.27 -1.87 117.35 130.38 1x44 s TYR 79 Ca 0.39 0.46 0.07 0.00 -1.01 0.00 0.00 57.07 56.97 1x44 s TYR 79 Cb -0.08 -3.63 -0.01 0.00 -0.11 0.00 0.00 41.96 38.13 1x44 s TYR 79 CO 0.20 -0.89 -0.23 -1.12 -1.11 0.00 0.00 175.55 172.40 1x44 s SER 80 N 2.01 2.70 0.43 2.29 0.01 -0.49 -1.43 113.70 119.23 1x44 s SER 80 Ca 0.33 -0.42 0.08 0.00 1.31 0.00 0.00 55.95 57.25 1x44 s SER 80 Cb -0.12 -0.42 0.01 0.00 0.21 0.00 0.00 66.02 65.70 1x44 s SER 80 CO 0.21 0.26 0.56 0.68 0.41 0.00 0.00 173.24 175.35 1x44 s VAL 81 N -0.41 2.87 -0.17 3.43 -7.23 0.02 0.37 120.40 119.28 1x44 s VAL 81 Ca 0.05 -1.06 -0.07 0.00 -1.81 0.00 0.00 61.98 59.10 1x44 s VAL 81 Cb -0.10 -2.93 0.07 0.00 0.56 0.00 0.00 36.38 33.99 1x44 s VAL 81 CO 0.00 0.00 0.37 -0.32 -0.31 0.00 0.00 175.10 174.85 1x44 s MET 82 N -4.34 0.30 0.40 4.82 1.75 0.46 -2.84 119.30 119.85 1x44 s MET 82 Ca 0.54 0.89 0.02 0.00 -1.25 0.00 0.00 55.69 55.89 1x44 s MET 82 Cb -0.09 0.14 0.02 0.00 2.84 0.00 0.00 34.83 37.74 1x44 s MET 82 CO 0.33 -0.23 0.13 0.25 -0.65 0.00 0.00 175.02 174.84 1x44 n THR 83 N 5.04 0.00 0.17 10.11 -2.24 0.58 0.43 114.28 128.37 1x44 n THR 83 Ca -0.13 -1.78 0.14 0.00 -2.27 0.00 0.00 64.05 60.01 1x44 n THR 83 Cb 0.51 0.17 0.71 0.00 -2.10 0.00 0.00 70.33 69.62 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 0.97 0.78 -0.24 4.28 1.35 -1.87 -3.27 112.91 114.91 1x44 h THR 84 Ca -0.30 0.00 -0.24 0.00 -0.55 0.00 0.00 66.41 65.32 1x44 h THR 84 Cb 0.98 0.89 -0.22 0.00 -1.73 0.00 0.00 68.15 68.07 1x44 h THR 84 CO 0.49 0.00 -0.57 0.61 -0.25 0.00 0.00 175.52 175.80 1x44 n GLY 85 N -1.53 1.57 3.54 5.82 0.00 -1.09 -4.61 105.19 108.90 1x44 n GLY 85 Ca 0.02 -0.45 -0.07 0.00 0.00 0.00 0.00 46.02 45.51 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 -1.81 -0.38 -0.20 -0.02 0.00 -0.48 -3.72 107.32 100.71 1x44 s GLY 86 Ca 0.21 1.34 -0.16 0.00 0.00 0.00 0.00 44.72 46.10 1x44 s GLY 86 CO -0.07 0.49 0.52 -0.86 0.00 0.00 0.00 173.10 173.18 1x44 s GLN 87 N -2.63 0.57 0.14 2.90 0.00 -1.26 -0.31 119.66 119.07 1x44 s GLN 87 Ca 0.05 0.79 0.05 0.00 -0.00 0.00 0.00 55.36 56.25 1x44 s GLN 87 Cb -0.01 0.22 -0.04 0.00 0.00 0.00 0.00 33.01 33.18 1x44 s GLN 87 CO -0.06 -0.10 -0.11 0.45 0.00 0.00 0.00 175.29 175.47 1x44 s SER 88 N 0.64 1.83 -0.00 12.60 0.15 -1.13 -4.94 113.70 122.84 1x44 s SER 88 Ca -0.03 -0.95 -0.04 0.00 0.70 0.00 0.00 55.95 55.64 1x44 s SER 88 Cb -0.05 -0.03 -0.00 0.00 -1.71 0.00 0.00 66.02 64.23 1x44 s SER 88 CO -0.04 -0.28 0.07 -0.94 1.20 0.00 0.00 173.24 173.26 1x44 s SER 89 N -2.94 0.05 0.07 5.45 1.04 -1.26 -0.80 113.70 115.32 1x44 s SER 89 Ca 0.14 -0.17 -0.14 0.00 0.48 0.00 0.00 55.95 56.26 1x44 s SER 89 Cb 0.00 0.17 0.02 0.00 0.10 0.00 0.00 66.02 66.31 1x44 s SER 89 CO 0.01 -0.25 0.32 0.00 0.98 0.00 0.00 173.24 174.31 1x44 s ALA 90 N -0.97 -0.71 -0.09 5.32 0.00 -0.51 -4.47 121.76 120.33 1x44 s ALA 90 Ca -0.11 -0.08 -0.01 0.00 0.00 0.00 0.00 51.96 51.76 1x44 s ALA 90 Cb -0.06 0.46 -0.03 0.00 0.00 0.00 0.00 23.12 23.48 1x44 s ALA 90 CO 0.00 -0.50 -0.04 0.15 0.00 0.00 0.00 175.76 175.38 1x44 s LYS 91 N -3.12 3.01 -0.06 0.00 1.02 -1.26 -1.11 119.74 118.21 1x44 s LYS 91 Ca -0.01 -0.49 0.06 0.00 0.02 0.00 0.00 55.97 55.55 1x44 s LYS 91 Cb 0.01 -2.73 -0.01 0.00 -0.52 0.00 0.00 37.83 34.58 1x44 s LYS 91 CO -0.07 0.60 -0.24 -1.17 -0.92 0.00 0.00 175.35 173.55 1x44 s LEU 92 N -0.61 2.12 -0.01 3.17 2.96 -1.18 -1.24 118.68 123.88 1x44 s LEU 92 Ca 0.10 -0.50 0.07 0.00 -0.22 0.00 0.00 54.13 53.59 1x44 s LEU 92 Cb -0.12 -1.39 -0.02 0.00 0.50 0.00 0.00 46.19 45.16 1x44 s LEU 92 CO 0.02 0.24 -0.24 -0.94 -1.32 0.00 0.00 176.35 174.11 1x44 s SER 93 N -0.14 2.82 -0.16 3.68 1.04 -0.70 -3.79 113.70 116.44 1x44 s SER 93 Ca -0.04 -0.44 0.00 0.00 0.48 0.00 0.00 55.95 55.95 1x44 s SER 93 Cb -0.14 -0.31 0.03 0.00 0.10 0.00 0.00 66.02 65.70 1x44 s SER 93 CO 0.04 0.29 -0.10 -0.69 0.98 0.00 0.00 173.24 173.76 1x44 s VAL 94 N -0.58 1.40 0.28 5.02 1.01 -1.25 0.22 120.40 126.50 1x44 s VAL 94 Ca 0.09 -0.67 0.11 0.00 0.00 0.00 0.00 61.98 61.51 1x44 s VAL 94 Cb -0.09 -1.42 -0.05 0.00 0.00 0.00 0.00 36.38 34.81 1x44 s VAL 94 CO -0.01 0.30 -0.13 -0.62 0.00 0.00 0.00 175.10 174.64 1x44 s ASP 95 N 1.53 3.89 -0.30 3.32 2.15 -0.71 -4.71 116.67 121.84 1x44 s ASP 95 Ca 0.02 -0.93 -0.21 0.00 0.43 0.00 0.00 52.55 51.86 1x44 s ASP 95 Cb -0.14 -0.46 -0.01 0.00 -0.30 0.00 0.00 42.92 42.01 1x44 s ASP 95 CO -0.09 0.01 0.68 -0.76 -0.17 0.00 0.00 175.17 174.83 1x44 s LEU 96 N -3.57 4.13 0.13 -1.34 1.02 -1.26 0.01 118.68 117.79 1x44 s LEU 96 Ca 0.31 0.51 -0.19 0.00 0.02 0.00 0.00 54.13 54.78 1x44 s LEU 96 Cb -0.05 -2.90 -0.02 0.00 0.02 0.00 0.00 46.19 43.25 1x44 s LEU 96 CO 0.17 -0.51 1.72 0.50 0.02 0.00 0.00 176.35 178.24 1x44 h LYS 97 N 8.15 0.05 -4.73 1.70 3.64 -1.96 -3.38 116.57 120.04 1x44 h LYS 97 Ca -0.26 -0.00 -0.69 0.00 -1.27 0.00 0.00 60.65 58.43 1x44 h LYS 97 Cb 1.11 -0.01 -0.29 0.00 -0.41 0.00 0.00 32.23 32.63 1x44 h LYS 97 CO 0.82 0.03 -0.64 0.45 -2.27 0.00 0.00 179.45 177.85 1x44 s SER 98 N -5.23 5.14 0.00 4.20 0.15 -1.26 -5.02 113.70 111.68 1x44 s SER 98 Ca -0.13 -1.10 0.00 0.00 0.70 0.00 0.00 55.95 55.42 1x44 s SER 98 Cb 0.10 -1.82 0.00 0.00 -1.71 0.00 0.00 66.02 62.59 1x44 s SER 98 CO 0.69 -0.28 0.00 0.61 1.20 0.00 0.00 173.24 175.45 1x44 n GLY 99 N 4.77 -0.57 3.77 9.45 0.00 -1.26 -5.15 105.19 116.20 1x44 n GLY 99 Ca -0.13 -0.72 -0.36 0.00 0.00 0.00 0.00 46.02 44.81 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 -0.74 3.64 -0.25 1.61 0.04 -1.26 -5.02 135.00 133.02 1x44 s PRO 100 Ca 0.00 1.72 -0.14 0.00 0.04 0.00 0.00 61.00 62.63 1x44 s PRO 100 Cb 0.00 -2.29 -0.04 0.00 0.04 0.00 0.00 34.50 32.21 1x44 s PRO 100 CO 0.00 -0.64 0.31 -1.54 0.04 0.00 0.00 177.00 175.17 1x44 s SER 101 N -1.49 6.23 0.29 6.66 1.04 -1.26 -5.03 113.70 120.15 1x44 s SER 101 Ca 0.66 0.26 -0.13 0.00 0.48 0.00 0.00 55.95 57.23 1x44 s SER 101 Cb -0.27 -2.18 -0.08 0.00 0.10 0.00 0.00 66.02 63.59 1x44 s SER 101 CO 0.32 -0.09 0.67 -0.44 0.98 0.00 0.00 173.24 174.68 1x44 s SER 102 N 1.40 6.71 0.00 7.02 0.01 -1.26 -5.31 113.70 122.27 1x44 s SER 102 Ca 0.13 1.14 0.00 0.00 1.31 0.00 0.00 55.95 58.53 1x44 s SER 102 Cb -0.15 -2.32 0.00 0.00 0.21 0.00 0.00 66.02 63.76 1x44 s SER 102 CO 0.09 -0.17 0.00 0.61 0.41 0.00 0.00 173.24 174.18