#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cce h SER 2 N 0.00 0.62 -1.97 2.55 4.64 -2.04 -3.47 113.55 113.89 3cce h SER 2 Ca 0.00 -0.92 -0.61 0.00 -0.47 0.00 0.00 61.79 59.79 3cce h SER 2 Cb 0.00 -0.20 -0.13 0.00 -0.31 0.00 0.00 62.40 61.75 3cce h SER 2 CO 0.00 1.78 -0.65 -0.94 -0.87 0.00 0.00 176.83 176.14 3cce s SER 3 N -7.30 3.66 -0.14 4.97 1.04 -1.26 -5.07 113.70 109.60 3cce s SER 3 Ca -0.15 -1.26 0.17 0.00 0.48 0.00 0.00 55.95 55.18 3cce s SER 3 Cb 0.05 -0.34 0.43 0.00 0.10 0.00 0.00 66.02 66.26 3cce s SER 3 CO 0.86 -0.31 1.20 -3.20 0.98 0.00 0.00 173.24 172.77 3cce n ASN 4 N -0.83 1.51 -4.77 7.02 5.15 -1.26 -4.96 115.26 117.13 3cce n ASN 4 Ca -0.05 -3.19 -0.29 0.00 -0.60 0.00 0.00 54.58 50.45 3cce n ASN 4 Cb 0.65 -0.44 0.13 0.00 -0.53 0.00 0.00 39.78 39.58 3cce n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3cce s GLY 5 N -2.80 1.59 0.33 8.20 0.00 -1.26 -4.96 107.32 108.42 3cce s GLY 5 Ca 0.37 -0.36 0.02 0.00 0.00 0.00 0.00 44.72 44.75 3cce s GLY 5 CO -0.10 0.16 1.92 -2.55 0.00 0.00 0.00 173.10 172.52 3cce h PRO 6 N -1.44 0.71 -0.42 2.90 0.11 -2.05 -2.75 132.00 129.07 3cce h PRO 6 Ca -0.50 -0.10 0.00 0.00 0.11 0.00 0.00 66.00 65.51 3cce h PRO 6 Cb 1.31 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3cce h PRO 6 CO 0.60 0.59 0.00 1.28 -0.21 0.00 0.00 178.00 180.26 3cce n LEU 7 N -4.35 1.31 -4.69 2.35 4.77 -1.26 -4.71 117.00 110.42 3cce n LEU 7 Ca 0.04 -0.66 -0.42 0.00 -0.03 0.00 0.00 56.01 54.94 3cce n LEU 7 Cb 0.16 -0.26 -0.03 0.00 -2.33 0.00 0.00 43.42 40.96 3cce n LEU 7 CO 0.38 0.26 1.16 -0.70 -1.33 0.00 0.00 177.39 177.16 3cce s GLU 8 N -1.65 4.27 -0.93 3.23 -6.30 -1.04 -2.77 118.70 113.51 3cce s GLU 8 Ca 0.12 2.02 0.00 0.00 -2.50 0.00 0.00 54.97 54.61 3cce s GLU 8 Cb 0.07 -3.59 0.00 0.00 0.00 0.00 0.00 34.13 30.62 3cce s GLU 8 CO 0.06 -0.61 0.00 0.41 0.02 0.00 0.00 175.26 175.15 3cce n GLY 9 N 3.71 -0.00 0.88 -1.50 0.00 -1.26 -4.92 105.19 102.09 3cce n GLY 9 Ca 0.14 -0.44 0.03 0.00 0.00 0.00 0.00 46.02 45.74 3cce n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3cce n THR 10 N -3.94 2.35 -0.07 2.61 -2.24 -1.11 -4.68 114.28 107.20 3cce n THR 10 Ca -0.13 -2.40 -0.09 0.00 -2.27 0.00 0.00 64.05 59.16 3cce n THR 10 Cb 0.58 -0.28 -0.02 0.00 -2.10 0.00 0.00 70.33 68.51 3cce n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 3cce h ARG 11 N 1.14 0.32 0.33 -0.78 1.12 -1.91 -2.84 114.38 111.76 3cce h ARG 11 Ca 0.10 -0.02 -0.02 0.00 -1.11 0.00 0.00 59.98 58.93 3cce h ARG 11 Cb 1.45 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 31.34 3cce h ARG 11 CO 0.25 0.21 -0.16 0.78 -3.11 0.00 0.00 179.97 177.95 3cce h GLY 12 N 0.33 -0.46 2.00 2.80 0.00 -1.95 -3.34 103.07 102.46 3cce h GLY 12 Ca 0.11 0.17 -0.00 0.00 0.00 0.00 0.00 47.33 47.61 3cce h GLY 12 CO -0.05 -0.17 -0.00 0.07 0.00 0.00 0.00 176.54 176.40 3cce h LYS 13 N -1.00 0.00 -0.55 4.80 2.10 -1.88 -2.76 116.57 117.27 3cce h LYS 13 Ca -0.04 0.00 -0.31 0.00 -2.00 0.00 0.00 60.65 58.30 3cce h LYS 13 Cb 0.34 0.00 -0.18 0.00 -0.90 0.00 0.00 32.23 31.48 3cce h LYS 13 CO 0.07 0.00 0.07 1.28 -2.00 0.00 0.00 179.45 178.87 3cce n LEU 14 N -3.50 4.95 -4.03 7.07 4.77 -1.07 -4.87 117.00 120.32 3cce n LEU 14 Ca -0.03 -3.87 -0.21 0.00 -0.03 0.00 0.00 56.01 51.87 3cce n LEU 14 Cb 0.08 -0.68 -0.15 0.00 -2.33 0.00 0.00 43.42 40.33 3cce n LEU 14 CO 0.24 1.31 -0.45 -0.75 -1.33 0.00 0.00 177.39 176.41 3cce s LYS 15 N -3.33 1.04 0.39 3.23 2.20 -1.04 -4.75 119.74 117.47 3cce s LYS 15 Ca 0.49 -0.37 -0.12 0.00 -0.36 0.00 0.00 55.97 55.61 3cce s LYS 15 Cb 0.43 -0.97 -0.07 0.00 -1.51 0.00 0.00 37.83 35.71 3cce s LYS 15 CO 0.02 0.16 0.77 -0.80 -0.36 0.00 0.00 175.35 175.15 3cce s ASN 16 N 0.05 6.59 0.34 1.43 0.02 -1.26 -4.95 114.94 117.16 3cce s ASN 16 Ca -0.01 1.19 -0.26 0.00 -1.02 0.00 0.00 52.86 52.76 3cce s ASN 16 Cb -0.08 -2.35 -0.09 0.00 0.02 0.00 0.00 41.25 38.75 3cce s ASN 16 CO 0.00 -0.36 1.05 -0.54 0.02 0.00 0.00 177.10 177.27 3cce s LYS 17 N -3.65 4.41 0.16 -0.60 3.01 -1.26 -4.90 119.74 116.91 3cce s LYS 17 Ca 0.52 1.60 -0.13 0.00 -1.01 0.00 0.00 55.97 56.95 3cce s LYS 17 Cb -0.10 -2.84 0.15 0.00 -1.01 0.00 0.00 37.83 34.02 3cce s LYS 17 CO 0.28 0.06 1.10 -2.30 0.51 0.00 0.00 175.35 174.99 3cce n PRO 18 N 0.52 -0.18 0.00 -1.68 -0.02 -1.26 0.60 135.00 132.98 3cce n PRO 18 Ca 0.02 1.09 0.05 0.00 -2.02 0.00 0.00 63.50 62.64 3cce n PRO 18 Cb 0.48 -1.61 0.28 0.00 -0.02 0.00 0.00 33.50 32.63 3cce n PRO 18 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3cce n ARG 19 N -5.02 0.17 -0.26 -0.52 1.74 -1.26 -1.53 116.66 109.98 3cce n ARG 19 Ca 0.07 0.17 0.08 0.00 -0.77 0.00 0.00 57.85 57.40 3cce n ARG 19 Cb 0.27 -1.50 0.22 0.00 -1.02 0.00 0.00 32.46 30.43 3cce n ARG 19 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3cce n ASP 20 N -1.27 3.36 -4.34 0.55 10.43 0.20 -5.01 116.55 120.47 3cce n ASP 20 Ca 0.05 -2.02 -0.29 0.00 2.57 0.00 0.00 54.79 55.11 3cce n ASP 20 Cb 0.09 -0.34 0.24 0.00 1.84 0.00 0.00 41.12 42.94 3cce n ASP 20 CO 0.00 0.00 0.00 -0.60 -1.07 0.00 0.00 177.20 175.53 3cce s ARG 21 N -1.04 -0.89 0.16 -1.24 3.52 -0.58 -4.83 118.95 114.05 3cce s ARG 21 Ca 0.34 0.52 0.00 0.00 -0.13 0.00 0.00 55.73 56.46 3cce s ARG 21 Cb 0.18 -1.58 0.00 0.00 -1.56 0.00 0.00 34.95 31.99 3cce s ARG 21 CO 0.22 -3.62 0.00 0.41 -0.81 0.00 0.00 175.30 171.50 3cce n GLY 22 N 0.11 -1.98 3.62 8.12 0.00 -1.26 -4.90 105.19 108.91 3cce n GLY 22 Ca 0.06 -1.37 -0.41 0.00 0.00 0.00 0.00 46.02 44.30 3cce n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3cce n THR 23 N -2.85 2.67 -3.28 2.61 -1.04 -1.26 -4.84 114.28 106.28 3cce n THR 23 Ca -0.01 -0.50 -0.25 0.00 -2.04 0.00 0.00 64.05 61.25 3cce n THR 23 Cb 0.25 -1.22 -0.01 0.00 -1.82 0.00 0.00 70.33 67.53 3cce n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 3cce s SER 24 N -0.80 6.32 0.26 8.00 0.01 -1.26 -5.06 113.70 121.18 3cce s SER 24 Ca 0.65 0.55 -0.31 0.00 1.31 0.00 0.00 55.95 58.15 3cce s SER 24 Cb -0.52 -2.08 -0.12 0.00 0.21 0.00 0.00 66.02 63.51 3cce s SER 24 CO 0.55 -0.31 1.65 -2.84 0.41 0.00 0.00 173.24 172.71 3cce s PRO 25 N -4.22 4.12 0.54 12.44 0.02 -1.26 -4.92 135.00 141.72 3cce s PRO 25 Ca 0.41 2.60 0.33 0.00 0.02 0.00 0.00 61.00 64.36 3cce s PRO 25 Cb -0.10 -3.04 1.32 0.00 0.02 0.00 0.00 34.50 32.70 3cce s PRO 25 CO 0.36 -0.69 1.97 -1.35 -0.33 0.00 0.00 177.00 176.96 3cce h PRO 26 N 5.60 0.00 -0.22 5.54 0.11 -1.99 -3.33 132.00 137.71 3cce h PRO 26 Ca -0.45 0.00 0.06 0.00 0.11 0.00 0.00 66.00 65.71 3cce h PRO 26 Cb 1.21 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.25 3cce h PRO 26 CO 0.86 0.02 -0.27 0.37 -0.21 0.00 0.00 178.00 178.77 3cce h GLN 27 N 0.00 -0.28 0.00 1.05 5.75 -1.99 -2.15 115.11 117.49 3cce h GLN 27 Ca -0.00 0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.51 3cce h GLN 27 Cb 0.54 0.06 -0.00 0.00 1.07 0.00 0.00 27.48 29.15 3cce h GLN 27 CO 0.00 -0.19 -0.05 0.07 -2.65 0.00 0.00 178.83 176.01 3cce h ARG 28 N -0.29 0.00 0.00 1.69 0.11 -1.96 -2.77 114.38 111.16 3cce h ARG 28 Ca 0.13 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.21 3cce h ARG 28 Cb 0.49 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.57 3cce h ARG 28 CO -0.39 0.05 0.00 0.00 0.10 0.00 0.00 179.97 179.73 3cce n ALA 29 N -2.12 1.99 -0.15 0.08 0.00 -0.84 -2.94 120.51 116.53 3cce n ALA 29 Ca 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3cce n ALA 29 Cb 0.47 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.56 3cce n ALA 29 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3cce n VAL 30 N -1.60 0.42 -1.54 0.00 0.31 -1.01 -4.33 118.33 110.58 3cce n VAL 30 Ca 0.05 -0.63 -0.39 0.00 -0.01 0.00 0.00 64.34 63.35 3cce n VAL 30 Cb 0.26 0.87 0.03 0.00 -0.91 0.00 0.00 33.84 34.09 3cce n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3cce n GLU 31 N -0.21 0.83 -4.28 5.55 4.07 -1.06 -4.98 120.64 120.56 3cce n GLU 31 Ca 0.00 0.31 -0.34 0.00 -0.06 0.00 0.00 57.16 57.07 3cce n GLU 31 Cb 0.16 -1.86 -0.14 0.00 -0.06 0.00 0.00 31.44 29.54 3cce n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 3cce s GLU 32 N -2.14 3.39 0.10 5.31 0.41 -1.26 -4.83 118.70 119.68 3cce s GLU 32 Ca 0.68 -0.65 0.07 0.00 -0.41 0.00 0.00 54.97 54.66 3cce s GLU 32 Cb -0.49 -2.84 -0.04 0.00 -1.78 0.00 0.00 34.13 28.98 3cce s GLU 32 CO 0.54 -0.01 -0.10 -0.06 -0.49 0.00 0.00 175.26 175.14 3cce s PHE 33 N 0.95 2.73 0.14 1.61 0.40 -1.26 -5.13 117.98 117.43 3cce s PHE 33 Ca -0.01 -0.16 0.03 0.00 -0.60 0.00 0.00 56.93 56.19 3cce s PHE 33 Cb -0.15 -1.43 -0.04 0.00 0.51 0.00 0.00 43.02 41.91 3cce s PHE 33 CO -0.00 0.42 0.20 -0.51 0.70 0.00 0.00 175.22 176.03 3cce s ASP 34 N -2.18 5.94 0.46 1.36 1.01 -1.26 -5.04 116.67 116.95 3cce s ASP 34 Ca 0.21 0.04 -0.25 0.00 0.71 0.00 0.00 52.55 53.26 3cce s ASP 34 Cb -0.11 -1.69 -0.08 0.00 1.01 0.00 0.00 42.92 42.05 3cce s ASP 34 CO 0.13 0.08 1.37 0.47 0.21 0.00 0.00 175.17 177.42 3cce n ASP 35 N -0.33 2.96 0.00 0.27 9.92 -1.26 -1.51 116.55 126.59 3cce n ASP 35 Ca -0.08 1.09 0.00 0.00 -0.53 0.00 0.00 54.79 55.28 3cce n ASP 35 Cb 0.54 -1.56 0.00 0.00 -0.64 0.00 0.00 41.12 39.45 3cce n ASP 35 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3cce n GLY 36 N 0.69 3.22 3.75 0.44 0.00 0.73 -4.97 105.19 109.05 3cce n GLY 36 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.68 3cce n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cce s GLU 37 N -0.49 4.54 0.10 1.61 2.02 -0.57 -4.72 118.70 121.19 3cce s GLU 37 Ca 0.00 1.91 -0.25 0.00 0.02 0.00 0.00 54.97 56.64 3cce s GLU 37 Cb 0.00 -3.18 -0.07 0.00 0.10 0.00 0.00 34.13 30.98 3cce s GLU 37 CO 0.00 0.04 0.78 0.15 0.02 0.00 0.00 175.26 176.24 3cce s LYS 38 N -1.11 4.53 -0.02 1.61 -0.14 -1.26 -0.35 119.74 123.00 3cce s LYS 38 Ca 0.48 1.12 0.00 0.00 -1.36 0.00 0.00 55.97 56.21 3cce s LYS 38 Cb -0.34 -3.32 0.02 0.00 -1.68 0.00 0.00 37.83 32.51 3cce s LYS 38 CO 0.42 0.41 0.01 0.14 -0.76 0.00 0.00 175.35 175.56 3cce s VAL 39 N -0.54 0.07 0.09 3.17 -7.23 -0.70 -2.87 120.40 112.38 3cce s VAL 39 Ca 0.38 0.08 -0.30 0.00 -1.81 0.00 0.00 61.98 60.33 3cce s VAL 39 Cb -0.22 -0.15 -0.05 0.00 0.56 0.00 0.00 36.38 36.52 3cce s VAL 39 CO 0.25 0.09 0.94 -1.00 -0.31 0.00 0.00 175.10 175.07 3cce s HIS 40 N 0.69 3.78 -0.23 2.82 3.76 0.53 -1.18 115.29 125.46 3cce s HIS 40 Ca -0.06 1.75 -0.13 0.00 -0.15 0.00 0.00 55.06 56.48 3cce s HIS 40 Cb -0.09 -3.04 -0.05 0.00 1.11 0.00 0.00 32.58 30.51 3cce s HIS 40 CO -0.02 0.18 0.25 -0.51 -0.85 0.00 0.00 174.74 173.80 3cce s LEU 41 N 0.15 4.11 -0.29 0.89 1.02 0.72 -2.40 118.68 122.88 3cce s LEU 41 Ca 0.47 0.24 -0.06 0.00 0.02 0.00 0.00 54.13 54.79 3cce s LEU 41 Cb -0.23 -2.26 0.15 0.00 0.02 0.00 0.00 46.19 43.88 3cce s LEU 41 CO 0.29 -0.01 0.61 -0.75 0.02 0.00 0.00 176.35 176.51 3cce s LYS 42 N 1.29 0.55 0.28 1.70 2.47 -0.71 -0.30 119.74 125.01 3cce s LYS 42 Ca 0.12 1.23 -0.29 0.00 -1.56 0.00 0.00 55.97 55.47 3cce s LYS 42 Cb -0.14 0.68 -0.10 0.00 -1.46 0.00 0.00 37.83 36.80 3cce s LYS 42 CO 0.07 -0.37 1.33 0.42 0.16 0.00 0.00 175.35 176.96 3cce s ILE 43 N 2.85 2.83 -0.43 5.43 1.01 -1.26 -4.41 121.20 127.22 3cce s ILE 43 Ca 0.05 0.77 -0.19 0.00 0.00 0.00 0.00 60.65 61.27 3cce s ILE 43 Cb -0.13 -3.49 0.02 0.00 0.01 0.00 0.00 42.46 38.87 3cce s ILE 43 CO -0.19 0.15 0.55 -0.62 0.00 0.00 0.00 174.94 174.83 3cce s ASP 44 N -0.12 6.26 0.43 3.58 -1.08 -1.26 -4.94 116.67 119.53 3cce s ASP 44 Ca 0.53 -0.52 0.26 0.00 -0.52 0.00 0.00 52.55 52.30 3cce s ASP 44 Cb -0.39 -2.28 1.30 0.00 -1.46 0.00 0.00 42.92 40.09 3cce s ASP 44 CO 0.47 -0.70 1.70 -0.65 0.52 0.00 0.00 175.17 176.51 3cce h PRO 45 N 8.82 0.21 0.00 4.34 0.11 -1.89 0.18 132.00 143.76 3cce h PRO 45 Ca -0.26 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.84 3cce h PRO 45 Cb 1.10 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.17 3cce h PRO 45 CO 0.85 0.14 0.00 0.77 -0.21 0.00 0.00 178.00 179.55 3cce h SER 46 N 0.21 0.00 -3.55 -2.05 0.02 -1.92 -3.42 113.55 102.84 3cce h SER 46 Ca 0.70 0.00 -0.71 0.00 -0.84 0.00 0.00 61.79 60.94 3cce h SER 46 Cb 2.10 0.00 -0.24 0.00 0.14 0.00 0.00 62.40 64.39 3cce h SER 46 CO -0.33 0.00 -0.49 -0.69 -1.14 0.00 0.00 176.83 174.18 3cce s VAL 47 N -3.45 4.64 0.03 2.27 1.01 0.64 -4.85 120.40 120.69 3cce s VAL 47 Ca 0.04 -0.90 -0.25 0.00 0.00 0.00 0.00 61.98 60.87 3cce s VAL 47 Cb 0.07 -3.63 -0.18 0.00 0.00 0.00 0.00 36.38 32.65 3cce s VAL 47 CO 0.60 -0.29 1.46 -0.65 0.00 0.00 0.00 175.10 176.23 3cce h PRO 48 N 8.47 -0.06 -7.30 2.72 0.11 -1.82 -3.43 132.00 130.69 3cce h PRO 48 Ca -0.25 0.00 -0.48 0.00 0.11 0.00 0.00 66.00 65.39 3cce h PRO 48 Cb 1.10 0.01 0.07 0.00 0.11 0.00 0.00 31.00 32.30 3cce h PRO 48 CO 0.69 0.21 0.27 -0.80 -0.21 0.00 0.00 178.00 178.16 3cce s ASN 49 N -5.39 5.28 -0.77 -2.05 0.01 -1.26 -4.37 114.94 106.39 3cce s ASN 49 Ca -0.15 0.78 0.00 0.00 -0.71 0.00 0.00 52.86 52.78 3cce s ASN 49 Cb 0.03 -1.59 0.00 0.00 0.41 0.00 0.00 41.25 40.10 3cce s ASN 49 CO 0.65 -1.33 0.00 0.61 -1.51 0.00 0.00 177.10 175.52 3cce n GLY 50 N -2.84 0.84 3.83 0.66 0.00 -1.26 -4.91 105.19 101.52 3cce n GLY 50 Ca 0.06 -0.21 -0.30 0.00 0.00 0.00 0.00 46.02 45.56 3cce n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3cce s ARG 51 N -2.28 2.74 0.52 1.61 0.52 -1.26 -2.40 118.95 118.40 3cce s ARG 51 Ca 0.00 0.74 0.04 0.00 -0.52 0.00 0.00 55.73 55.98 3cce s ARG 51 Cb 0.00 -1.98 0.01 0.00 0.52 0.00 0.00 34.95 33.50 3cce s ARG 51 CO 0.00 -1.19 0.22 -0.59 0.02 0.00 0.00 175.30 173.76 3cce s PHE 52 N -3.16 1.80 -0.02 -0.53 -0.12 -1.26 -4.83 117.98 109.87 3cce s PHE 52 Ca 0.59 -0.87 -0.30 0.00 -0.05 0.00 0.00 56.93 56.30 3cce s PHE 52 Cb -0.13 -1.79 -0.06 0.00 -0.63 0.00 0.00 43.02 40.41 3cce s PHE 52 CO 0.54 -0.13 1.53 -1.58 -0.05 0.00 0.00 175.22 175.53 3cce s HIS 53 N -2.80 2.45 0.59 3.49 5.65 -1.26 -4.86 115.29 118.56 3cce s HIS 53 Ca 0.23 0.51 0.34 0.00 0.25 0.00 0.00 55.06 56.39 3cce s HIS 53 Cb -0.00 -3.80 1.17 0.00 -1.18 0.00 0.00 32.58 28.77 3cce s HIS 53 CO 0.14 -3.17 1.38 -1.35 -0.65 0.00 0.00 174.74 171.08 3cce h PRO 54 N 8.56 0.00 0.00 2.88 0.11 -1.98 0.16 132.00 141.74 3cce h PRO 54 Ca -0.38 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.71 3cce h PRO 54 Cb 1.18 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.28 3cce h PRO 54 CO 0.93 0.00 -0.06 -0.09 -0.21 0.00 0.00 178.00 178.57 3cce h ARG 55 N 0.00 0.00 -0.18 1.05 2.43 -1.89 -2.68 114.38 113.11 3cce h ARG 55 Ca 0.64 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.81 3cce h ARG 55 Cb 3.22 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 32.77 3cce h ARG 55 CO -0.01 0.06 0.00 1.19 -1.51 0.00 0.00 179.97 179.70 3cce n PHE 56 N -3.37 0.23 -1.73 2.20 3.72 0.58 -4.93 117.46 114.16 3cce n PHE 56 Ca -0.02 -0.12 -0.42 0.00 -0.05 0.00 0.00 57.45 56.85 3cce n PHE 56 Cb 0.21 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.72 3cce n PHE 56 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 3cce n ASP 57 N 0.54 3.90 0.00 4.37 9.92 -1.01 -2.20 116.55 132.07 3cce n ASP 57 Ca 0.17 1.10 0.00 0.00 -0.53 0.00 0.00 54.79 55.53 3cce n ASP 57 Cb 0.39 -1.58 0.00 0.00 -0.64 0.00 0.00 41.12 39.29 3cce n ASP 57 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3cce n GLY 58 N 3.10 3.29 3.74 0.44 0.00 0.58 -5.02 105.19 111.32 3cce n GLY 58 Ca 0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.82 3cce n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3cce s GLN 59 N -0.93 2.19 -0.37 1.61 -1.52 -0.93 -4.73 119.66 114.98 3cce s GLN 59 Ca 0.00 1.52 0.02 0.00 -1.95 0.00 0.00 55.36 54.95 3cce s GLN 59 Cb 0.00 -1.86 0.11 0.00 -0.22 0.00 0.00 33.01 31.03 3cce s GLN 59 CO 0.00 -1.74 0.12 0.99 -0.25 0.00 0.00 175.29 174.41 3cce s THR 60 N -2.35 1.80 0.00 -0.19 2.01 -1.26 -0.20 115.64 115.46 3cce s THR 60 Ca 0.69 -2.25 0.00 0.00 0.31 0.00 0.00 61.69 60.44 3cce s THR 60 Cb -0.23 -2.32 0.00 0.00 0.01 0.00 0.00 72.50 69.96 3cce s THR 60 CO 0.48 -0.69 0.00 0.61 -0.69 0.00 0.00 174.62 174.32 3cce n GLY 61 N 4.15 0.31 2.83 4.40 0.00 -0.32 -4.82 105.19 111.73 3cce n GLY 61 Ca 0.03 -1.88 -0.26 0.00 0.00 0.00 0.00 46.02 43.91 3cce n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3cce s THR 62 N 0.01 0.75 0.14 2.61 2.01 -0.02 -1.73 115.64 119.42 3cce s THR 62 Ca 0.00 -0.30 -0.31 0.00 0.31 0.00 0.00 61.69 61.39 3cce s THR 62 Cb 0.00 -0.94 -0.11 0.00 0.01 0.00 0.00 72.50 71.46 3cce s THR 62 CO 0.00 0.17 1.81 -0.69 -0.69 0.00 0.00 174.62 175.22 3cce s VAL 63 N 1.80 2.42 -0.29 3.82 1.01 0.52 -1.28 120.40 128.40 3cce s VAL 63 Ca 0.03 0.03 0.14 0.00 0.00 0.00 0.00 61.98 62.18 3cce s VAL 63 Cb -0.14 -3.02 0.48 0.00 0.00 0.00 0.00 36.38 33.70 3cce s VAL 63 CO -0.07 0.00 1.14 -0.62 0.00 0.00 0.00 175.10 175.55 3cce n GLU 64 N 5.35 2.70 0.00 2.72 -0.58 0.39 -0.19 120.64 131.03 3cce n GLU 64 Ca 0.17 -3.87 0.00 0.00 -0.42 0.00 0.00 57.16 53.04 3cce n GLU 64 Cb 0.37 -1.95 0.00 0.00 -0.57 0.00 0.00 31.44 29.30 3cce n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3cce n GLY 65 N -0.61 -0.54 3.16 0.62 0.00 -1.25 -4.88 105.19 101.70 3cce n GLY 65 Ca 0.27 -2.27 -0.10 0.00 0.00 0.00 0.00 46.02 43.92 3cce n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3cce s LYS 66 N -0.87 0.96 -0.36 1.61 -2.85 -1.26 -0.56 119.74 116.41 3cce s LYS 66 Ca 0.00 -1.46 0.01 0.00 -1.00 0.00 0.00 55.97 53.52 3cce s LYS 66 Cb 0.00 0.20 0.11 0.00 -2.06 0.00 0.00 37.83 36.08 3cce s LYS 66 CO 0.00 -0.26 0.13 -1.14 0.10 0.00 0.00 175.35 174.18 3cce s GLN 67 N -4.05 1.05 6.23 1.78 0.74 -0.07 -4.84 119.66 120.50 3cce s GLN 67 Ca 0.25 -1.53 0.00 0.00 0.05 0.00 0.00 55.36 54.13 3cce s GLN 67 Cb 0.07 -2.35 0.00 0.00 1.10 0.00 0.00 33.01 31.83 3cce s GLN 67 CO 0.03 -1.03 0.00 0.41 -0.55 0.00 0.00 175.29 174.14 3cce n GLY 68 N 4.32 1.41 0.14 2.59 0.00 -1.26 -2.57 105.19 109.82 3cce n GLY 68 Ca 0.02 -0.55 0.08 0.00 0.00 0.00 0.00 46.02 45.57 3cce n GLY 68 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3cce h ASP 69 N 2.21 0.00 -4.33 1.61 5.19 -2.00 -3.46 116.42 115.63 3cce h ASP 69 Ca 0.00 0.00 -0.51 0.00 -0.62 0.00 0.00 57.03 55.90 3cce h ASP 69 Cb 0.00 0.00 0.09 0.00 0.18 0.00 0.00 39.33 39.60 3cce h ASP 69 CO 0.00 0.19 0.37 0.00 -3.12 0.00 0.00 179.24 176.68 3cce s ALA 70 N -3.18 2.70 0.13 3.45 0.00 -1.06 -4.77 121.76 119.02 3cce s ALA 70 Ca 0.01 0.09 0.04 0.00 0.00 0.00 0.00 51.96 52.10 3cce s ALA 70 Cb 0.08 -3.17 -0.04 0.00 0.00 0.00 0.00 23.12 19.99 3cce s ALA 70 CO 0.76 -1.19 0.13 0.71 0.00 0.00 0.00 175.76 176.16 3cce s TYR 71 N -3.03 3.19 -0.37 0.00 1.51 0.27 -0.89 117.35 118.02 3cce s TYR 71 Ca 0.58 0.03 -0.09 0.00 -1.01 0.00 0.00 57.07 56.58 3cce s TYR 71 Cb -0.14 -1.57 0.04 0.00 -0.11 0.00 0.00 41.96 40.19 3cce s TYR 71 CO 0.54 0.52 0.19 0.15 -1.11 0.00 0.00 175.55 175.84 3cce s LYS 72 N -2.83 2.71 -0.20 -0.62 1.02 0.28 0.00 119.74 120.10 3cce s LYS 72 Ca 0.31 -1.20 -0.03 0.00 0.02 0.00 0.00 55.97 55.06 3cce s LYS 72 Cb -0.11 -3.66 -0.01 0.00 -0.52 0.00 0.00 37.83 33.52 3cce s LYS 72 CO 0.23 -0.75 -0.05 0.08 -0.92 0.00 0.00 175.35 173.94 3cce s VAL 73 N 1.48 3.46 0.00 3.17 1.01 0.88 -0.46 120.40 129.95 3cce s VAL 73 Ca 0.01 -0.48 -0.25 0.00 0.00 0.00 0.00 61.98 61.27 3cce s VAL 73 Cb -0.20 -2.55 -0.05 0.00 0.00 0.00 0.00 36.38 33.58 3cce s VAL 73 CO 0.04 0.45 0.75 -1.81 0.00 0.00 0.00 175.10 174.53 3cce s ASP 74 N 1.13 7.14 0.30 3.32 1.01 -0.40 -0.58 116.67 128.58 3cce s ASP 74 Ca 0.02 1.36 0.05 0.00 0.71 0.00 0.00 52.55 54.69 3cce s ASP 74 Cb -0.15 -2.45 -0.03 0.00 1.01 0.00 0.00 42.92 41.30 3cce s ASP 74 CO -0.00 -0.05 0.23 0.27 0.21 0.00 0.00 175.17 175.82 3cce s ILE 75 N 0.32 0.04 -0.26 0.77 -4.36 -0.44 -0.84 121.20 116.43 3cce s ILE 75 Ca 0.39 -2.00 -0.00 0.00 -0.26 0.00 0.00 60.65 58.78 3cce s ILE 75 Cb -0.19 -2.50 0.08 0.00 1.25 0.00 0.00 42.46 41.10 3cce s ILE 75 CO 0.21 0.00 0.04 -0.69 0.24 0.00 0.00 174.94 174.74 3cce s VAL 76 N -3.63 1.10 -0.42 8.37 1.01 -1.26 -1.28 120.40 124.29 3cce s VAL 76 Ca 0.39 -1.23 -0.27 0.00 0.00 0.00 0.00 61.98 60.87 3cce s VAL 76 Cb 0.04 -1.64 0.02 0.00 0.00 0.00 0.00 36.38 34.80 3cce s VAL 76 CO 0.23 -0.39 1.00 -0.62 0.00 0.00 0.00 175.10 175.31 3cce s ASP 77 N 1.55 6.64 0.39 3.32 -1.08 0.19 -4.71 116.67 122.96 3cce s ASP 77 Ca 0.03 0.47 0.00 0.00 -0.52 0.00 0.00 52.55 52.53 3cce s ASP 77 Cb -0.18 -2.49 0.00 0.00 -1.46 0.00 0.00 42.92 38.79 3cce s ASP 77 CO -0.14 -1.02 0.00 0.61 0.52 0.00 0.00 175.17 175.14 3cce n GLY 78 N 4.61 0.26 0.00 2.66 0.00 -1.26 0.87 105.19 112.33 3cce n GLY 78 Ca 0.09 0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.78 3cce n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cce n GLY 79 N 0.00 0.18 3.68 -0.02 0.00 -1.26 -5.04 105.19 102.73 3cce n GLY 79 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 3cce n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cce s LYS 80 N -0.19 4.17 0.23 1.61 2.20 0.25 -5.06 119.74 122.95 3cce s LYS 80 Ca 0.00 0.11 -0.30 0.00 -0.36 0.00 0.00 55.97 55.42 3cce s LYS 80 Cb 0.00 -3.52 -0.09 0.00 -1.51 0.00 0.00 37.83 32.71 3cce s LYS 80 CO 0.00 0.02 1.09 -1.21 -0.36 0.00 0.00 175.35 174.89 3cce s GLU 81 N 1.15 4.63 0.02 4.03 2.02 -1.26 0.54 118.70 129.83 3cce s GLU 81 Ca 0.17 1.74 0.00 0.00 0.02 0.00 0.00 54.97 56.90 3cce s GLU 81 Cb -0.14 -3.24 -0.02 0.00 0.10 0.00 0.00 34.13 30.83 3cce s GLU 81 CO 0.07 0.17 -0.03 0.15 0.02 0.00 0.00 175.26 175.63 3cce s LYS 82 N -0.90 0.35 -0.25 1.61 1.02 -0.40 -4.89 119.74 116.27 3cce s LYS 82 Ca 0.47 -0.66 -0.05 0.00 0.02 0.00 0.00 55.97 55.74 3cce s LYS 82 Cb -0.30 0.09 -0.01 0.00 -0.52 0.00 0.00 37.83 37.08 3cce s LYS 82 CO 0.37 -0.05 0.02 0.99 -0.92 0.00 0.00 175.35 175.76 3cce s THR 83 N -1.60 3.76 -0.19 2.17 2.01 -1.26 -1.33 115.64 119.18 3cce s THR 83 Ca -0.14 -0.47 -0.08 0.00 0.31 0.00 0.00 61.69 61.32 3cce s THR 83 Cb -0.09 -2.79 -0.04 0.00 0.01 0.00 0.00 72.50 69.60 3cce s THR 83 CO -0.01 0.31 0.07 -0.63 -0.69 0.00 0.00 174.62 173.67 3cce s ILE 84 N 1.52 4.79 -0.30 1.82 1.01 0.26 -4.91 121.20 125.38 3cce s ILE 84 Ca 0.05 -0.03 -0.21 0.00 0.00 0.00 0.00 60.65 60.46 3cce s ILE 84 Cb -0.15 -3.17 -0.01 0.00 0.01 0.00 0.00 42.46 39.14 3cce s ILE 84 CO -0.00 0.44 0.65 -0.63 0.00 0.00 0.00 174.94 175.40 3cce s ILE 85 N 0.57 4.92 -0.11 2.92 -1.09 -1.26 -0.08 121.20 127.07 3cce s ILE 85 Ca 0.04 0.92 -0.15 0.00 -2.23 0.00 0.00 60.65 59.22 3cce s ILE 85 Cb -0.13 -4.02 0.04 0.00 -1.58 0.00 0.00 42.46 36.77 3cce s ILE 85 CO 0.01 -0.14 0.40 0.54 -1.23 0.00 0.00 174.94 174.51 3cce s VAL 86 N 2.65 0.02 0.62 2.92 0.11 0.10 -4.53 120.40 122.29 3cce s VAL 86 Ca 0.26 -0.14 -0.08 0.00 -2.93 0.00 0.00 61.98 59.10 3cce s VAL 86 Cb -0.15 -0.61 0.01 0.00 -1.53 0.00 0.00 36.38 34.10 3cce s VAL 86 CO 0.12 -0.08 0.95 0.42 -3.33 0.00 0.00 175.10 173.19 3cce s THR 87 N -0.32 3.73 0.39 5.04 -4.23 -1.01 0.95 115.64 120.19 3cce s THR 87 Ca -0.05 0.19 0.06 0.00 -1.18 0.00 0.00 61.69 60.71 3cce s THR 87 Cb -0.03 -3.50 0.25 0.00 1.34 0.00 0.00 72.50 70.55 3cce s THR 87 CO 0.02 -0.56 2.02 0.00 -0.54 0.00 0.00 174.62 175.56 3cce h ALA 88 N -0.29 1.63 -1.18 3.99 0.00 -1.83 -2.77 119.26 118.80 3cce h ALA 88 Ca -0.45 -0.06 0.33 0.00 0.00 0.00 0.00 54.91 54.73 3cce h ALA 88 Cb 1.25 -0.18 -0.08 0.00 0.00 0.00 0.00 17.79 18.78 3cce h ALA 88 CO 0.62 0.32 0.81 0.00 0.00 0.00 0.00 179.25 181.00 3cce h ALA 89 N 1.68 2.76 -0.48 0.00 0.00 -1.75 0.45 119.26 121.93 3cce h ALA 89 Ca 0.16 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 3cce h ALA 89 Cb -0.01 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3cce h ALA 89 CO -0.03 -1.17 0.00 0.72 0.00 0.00 0.00 179.25 178.77 3cce n HIS 90 N -4.40 1.12 -4.40 0.00 -0.00 -1.05 -4.56 115.22 101.93 3cce n HIS 90 Ca 0.28 -0.66 -0.27 0.00 -0.00 0.00 0.00 57.72 57.07 3cce n HIS 90 Cb 1.16 -0.22 -0.11 0.00 -0.00 0.00 0.00 29.99 30.82 3cce n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3cce s LEU 91 N -1.92 2.53 -0.11 2.41 1.43 0.16 -1.74 118.68 121.44 3cce s LEU 91 Ca 0.42 -0.83 -0.08 0.00 -1.03 0.00 0.00 54.13 52.62 3cce s LEU 91 Cb 0.29 -1.25 0.04 0.00 0.03 0.00 0.00 46.19 45.29 3cce s LEU 91 CO 0.18 0.11 0.27 -0.13 0.23 0.00 0.00 176.35 177.02 3cce s ARG 92 N -2.75 0.28 0.71 1.70 1.81 -1.01 -4.96 118.95 114.74 3cce s ARG 92 Ca 0.22 0.45 -0.15 0.00 -1.72 0.00 0.00 55.73 54.53 3cce s ARG 92 Cb -0.08 0.05 0.03 0.00 -0.45 0.00 0.00 34.95 34.50 3cce s ARG 92 CO 0.11 -0.09 1.19 1.03 -0.68 0.00 0.00 175.30 176.86 3cce s ARG 93 N 0.60 2.28 -0.21 3.54 0.52 -1.26 -0.35 118.95 124.08 3cce s ARG 93 Ca -0.04 1.69 -0.23 0.00 -0.52 0.00 0.00 55.73 56.64 3cce s ARG 93 Cb -0.05 -1.86 -0.02 0.00 0.52 0.00 0.00 34.95 33.54 3cce s ARG 93 CO -0.04 -1.71 0.73 -1.14 0.02 0.00 0.00 175.30 173.16 3cce s GLN 94 N -3.93 4.22 0.00 3.54 0.74 -1.14 -4.72 119.66 118.37 3cce s GLN 94 Ca 0.73 0.80 0.00 0.00 0.05 0.00 0.00 55.36 56.94 3cce s GLN 94 Cb -0.27 -3.60 0.00 0.00 1.10 0.00 0.00 33.01 30.24 3cce s GLN 94 CO 0.44 -0.35 0.00 0.39 -0.55 0.00 0.00 175.29 175.23