#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9e h ALA 4 N 0.00 0.23 -0.48 6.98 0.00 -2.00 -3.13 119.26 120.85 3i9e h ALA 4 Ca 0.00 -0.96 -0.14 0.00 0.00 0.00 0.00 54.91 53.81 3i9e h ALA 4 Cb 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 17.79 17.73 3i9e h ALA 4 CO 0.00 1.11 0.18 0.66 0.00 0.00 0.00 179.25 181.20 3i9e n TYR 5 N -3.45 1.60 -0.04 0.00 4.02 -1.26 -3.39 117.16 114.64 3i9e n TYR 5 Ca -0.08 -0.85 -0.01 0.00 -0.01 0.00 0.00 57.90 56.96 3i9e n TYR 5 Cb 1.00 -0.51 -0.10 0.00 -0.02 0.00 0.00 39.34 39.72 3i9e n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3i9e n ASP 6 N -0.01 2.02 0.11 7.72 10.43 -1.18 -4.60 116.55 131.05 3i9e n ASP 6 Ca 0.26 0.00 -0.09 0.00 2.57 0.00 0.00 54.79 57.53 3i9e n ASP 6 Cb 1.03 1.13 -0.05 0.00 1.84 0.00 0.00 41.12 45.06 3i9e n ASP 6 CO 0.00 0.00 0.00 0.58 -1.07 0.00 0.00 177.20 176.71 3i9e h VAL 7 N 0.00 0.40 -3.03 2.53 2.07 -1.67 -3.43 116.25 113.12 3i9e h VAL 7 Ca -0.19 -0.87 -0.57 0.00 0.82 0.00 0.00 66.70 65.89 3i9e h VAL 7 Cb 1.27 0.67 -0.04 0.00 -1.52 0.00 0.00 31.29 31.67 3i9e h VAL 7 CO 0.01 0.10 0.80 -0.63 0.02 0.00 0.00 177.57 177.87 3i9e s ILE 8 N -3.27 4.46 -0.22 4.57 1.09 -1.26 -2.29 121.20 124.28 3i9e s ILE 8 Ca -0.10 1.76 0.03 0.00 -1.10 0.00 0.00 60.65 61.25 3i9e s ILE 8 Cb 0.01 -4.13 -0.16 0.00 -1.06 0.00 0.00 42.46 37.11 3i9e s ILE 8 CO 0.34 -0.11 -0.17 0.18 -0.10 0.00 0.00 174.94 175.07 3i9e n LEU 9 N 6.11 2.65 -3.56 2.97 4.77 -0.52 -4.89 117.00 124.53 3i9e n LEU 9 Ca 0.12 -0.11 -0.06 0.00 -0.03 0.00 0.00 56.01 55.93 3i9e n LEU 9 Cb 0.46 -0.66 -0.02 0.00 -2.33 0.00 0.00 43.42 40.87 3i9e n LEU 9 CO 0.54 0.84 0.87 0.00 -1.33 0.00 0.00 177.39 178.31 3i9e s ALA 10 N -2.45 -1.97 0.22 -1.18 0.00 -1.19 -5.01 121.76 110.18 3i9e s ALA 10 Ca -0.28 1.38 -0.25 0.00 0.00 0.00 0.00 51.96 52.81 3i9e s ALA 10 Cb 0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 23.12 23.10 3i9e s ALA 10 CO 0.55 -0.59 0.82 -1.25 0.00 0.00 0.00 175.76 175.29 3i9e s PRO 11 N -2.53 4.56 0.15 0.00 0.04 -1.26 -0.46 135.00 135.50 3i9e s PRO 11 Ca 0.07 1.19 -0.30 0.00 0.04 0.00 0.00 61.00 61.99 3i9e s PRO 11 Cb -0.01 -3.11 -0.07 0.00 0.04 0.00 0.00 34.50 31.35 3i9e s PRO 11 CO -0.06 0.48 0.99 0.54 0.04 0.00 0.00 177.00 178.99 3i9e s VAL 12 N -1.31 4.26 -0.27 -0.36 0.11 -1.08 -4.80 120.40 116.94 3i9e s VAL 12 Ca 0.41 1.96 0.02 0.00 -2.93 0.00 0.00 61.98 61.44 3i9e s VAL 12 Cb -0.22 -4.25 0.07 0.00 -1.53 0.00 0.00 36.38 30.45 3i9e s VAL 12 CO 0.26 0.34 -0.06 -0.76 -3.33 0.00 0.00 175.10 171.56 3i9e s LEU 13 N -0.33 3.39 -0.29 2.54 1.43 -1.26 -4.91 118.68 119.24 3i9e s LEU 13 Ca 0.46 -1.49 -0.24 0.00 -1.03 0.00 0.00 54.13 51.83 3i9e s LEU 13 Cb -0.25 -1.43 0.16 0.00 0.03 0.00 0.00 46.19 44.69 3i9e s LEU 13 CO 0.32 -0.25 1.23 -0.94 0.23 0.00 0.00 176.35 176.94 3i9e s SER 14 N 1.17 -0.25 0.10 2.29 1.04 -1.26 -4.99 113.70 111.79 3i9e s SER 14 Ca -0.04 0.48 -0.18 0.00 0.48 0.00 0.00 55.95 56.69 3i9e s SER 14 Cb -0.19 0.52 -0.03 0.00 0.10 0.00 0.00 66.02 66.41 3i9e s SER 14 CO -0.07 -0.08 0.91 -0.62 0.98 0.00 0.00 173.24 174.36 3i9e n GLU 15 N 1.98 -0.26 -0.07 4.02 4.71 -1.26 0.35 120.64 130.12 3i9e n GLU 15 Ca -0.12 0.89 0.21 0.00 -0.01 0.00 0.00 57.16 58.14 3i9e n GLU 15 Cb 0.56 -1.32 0.66 0.00 -1.01 0.00 0.00 31.44 30.34 3i9e n GLU 15 CO 0.00 0.00 0.00 -0.22 0.09 0.00 0.00 177.13 177.00 3i9e h LYS 16 N 0.00 0.08 -0.07 3.49 3.64 -1.98 0.12 116.57 121.85 3i9e h LYS 16 Ca 0.10 -0.01 -0.20 0.00 -1.27 0.00 0.00 60.65 59.27 3i9e h LYS 16 Cb 0.25 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.05 3i9e h LYS 16 CO -0.56 0.06 -0.80 0.00 -2.27 0.00 0.00 179.45 175.88 3i9e h ALA 17 N 1.68 0.48 -0.14 5.00 0.00 0.58 -3.28 119.26 123.57 3i9e h ALA 17 Ca 0.31 -0.63 -0.20 0.00 0.00 0.00 0.00 54.91 54.38 3i9e h ALA 17 Cb 1.12 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.87 3i9e h ALA 17 CO -0.03 0.76 -0.73 1.88 0.00 0.00 0.00 179.25 181.13 3i9e h TYR 18 N 0.31 0.88 0.00 0.00 0.05 0.39 -2.81 116.97 115.79 3i9e h TYR 18 Ca -0.05 -0.38 0.00 0.00 0.05 0.00 0.00 58.73 58.35 3i9e h TYR 18 Cb 1.40 -0.14 0.00 0.00 1.01 0.00 0.00 36.73 39.00 3i9e h TYR 18 CO 0.06 1.18 0.00 0.00 -1.05 0.00 0.00 178.16 178.34 3i9e n ALA 19 N -2.57 1.63 0.47 3.88 0.00 -0.34 -0.52 120.51 123.07 3i9e n ALA 19 Ca -0.06 -0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.44 3i9e n ALA 19 Cb 0.72 -1.01 0.05 0.00 0.00 0.00 0.00 19.45 19.21 3i9e n ALA 19 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i9e n GLY 20 N -0.40 -0.29 0.16 0.00 0.00 -1.06 -4.28 105.19 99.31 3i9e n GLY 20 Ca 0.00 -0.33 0.14 0.00 0.00 0.00 0.00 46.02 45.83 3i9e n GLY 20 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3i9e n PHE 21 N 0.64 0.00 0.04 1.61 0.99 0.32 -1.59 117.46 119.48 3i9e n PHE 21 Ca 0.07 0.00 -0.02 0.00 -0.00 0.00 0.00 57.45 57.50 3i9e n PHE 21 Cb 0.29 -0.15 -0.01 0.00 -1.00 0.00 0.00 39.48 38.61 3i9e n PHE 21 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3i9e h ALA 22 N 3.69 -0.90 -3.41 4.37 0.00 -1.74 -3.44 119.26 117.83 3i9e h ALA 22 Ca 0.00 -0.02 -0.19 0.00 0.00 0.00 0.00 54.91 54.70 3i9e h ALA 22 Cb 0.37 0.04 0.08 0.00 0.00 0.00 0.00 17.79 18.28 3i9e h ALA 22 CO 0.00 -0.90 0.18 0.39 0.00 0.00 0.00 179.25 178.92 3i9e n GLU 23 N -2.34 -0.54 -1.39 0.00 4.71 -1.25 -4.89 120.64 114.95 3i9e n GLU 23 Ca -0.01 -0.90 -0.27 0.00 -0.01 0.00 0.00 57.16 55.96 3i9e n GLU 23 Cb 0.04 -0.59 -0.08 0.00 -1.01 0.00 0.00 31.44 29.81 3i9e n GLU 23 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3i9e n GLY 24 N 1.24 4.06 3.05 0.62 0.00 -1.26 -4.79 105.19 108.11 3i9e n GLY 24 Ca 0.07 -1.62 -0.34 0.00 0.00 0.00 0.00 46.02 44.13 3i9e n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e s LYS 25 N 0.07 2.60 -0.03 1.61 1.02 -0.62 -0.12 119.74 124.26 3i9e s LYS 25 Ca 0.63 -2.81 -0.14 0.00 0.02 0.00 0.00 55.97 53.68 3i9e s LYS 25 Cb 0.28 -3.67 -0.05 0.00 -0.52 0.00 0.00 37.83 33.87 3i9e s LYS 25 CO -0.09 -1.20 0.36 0.71 -0.92 0.00 0.00 175.35 174.21 3i9e s TYR 26 N -0.55 3.69 -0.07 3.18 1.51 -0.79 -4.03 117.35 120.29 3i9e s TYR 26 Ca 0.20 0.90 0.05 0.00 -1.01 0.00 0.00 57.07 57.21 3i9e s TYR 26 Cb -0.17 -2.25 -0.01 0.00 -0.11 0.00 0.00 41.96 39.43 3i9e s TYR 26 CO -0.06 0.62 -0.24 -0.08 -1.11 0.00 0.00 175.55 174.67 3i9e s THR 27 N -0.91 2.09 0.40 -0.71 -1.32 -1.26 -0.90 115.64 113.03 3i9e s THR 27 Ca 0.22 -1.04 0.04 0.00 -1.21 0.00 0.00 61.69 59.70 3i9e s THR 27 Cb -0.16 -1.77 -0.05 0.00 -1.51 0.00 0.00 72.50 69.02 3i9e s THR 27 CO 0.11 0.57 0.05 -0.36 -2.21 0.00 0.00 174.62 172.78 3i9e s PHE 28 N -0.03 2.05 -0.17 9.09 0.40 0.03 -2.65 117.98 126.70 3i9e s PHE 28 Ca -0.08 -0.95 -0.07 0.00 -0.60 0.00 0.00 56.93 55.23 3i9e s PHE 28 Cb -0.15 -1.45 -0.04 0.00 0.51 0.00 0.00 43.02 41.89 3i9e s PHE 28 CO 0.05 0.10 0.07 -1.58 0.70 0.00 0.00 175.22 174.56 3i9e s TRP 29 N -3.05 3.28 0.36 0.36 0.23 0.39 -1.21 118.94 119.30 3i9e s TRP 29 Ca 0.27 0.14 0.04 0.00 -2.03 0.00 0.00 56.10 54.51 3i9e s TRP 29 Cb 0.06 -2.04 -0.04 0.00 0.03 0.00 0.00 33.47 31.48 3i9e s TRP 29 CO 0.13 0.24 0.12 0.08 0.96 0.00 0.00 176.95 178.49 3i9e s VAL 30 N 0.13 0.63 -0.06 4.03 1.01 0.24 -1.44 120.40 124.94 3i9e s VAL 30 Ca 0.05 -2.00 -0.30 0.00 0.00 0.00 0.00 61.98 59.73 3i9e s VAL 30 Cb -0.12 -2.49 -0.05 0.00 0.00 0.00 0.00 36.38 33.72 3i9e s VAL 30 CO 0.00 0.00 1.55 -2.28 0.00 0.00 0.00 175.10 174.38 3i9e s HIS 31 N -3.35 2.27 0.56 5.22 2.46 -0.97 -3.98 115.29 117.49 3i9e s HIS 31 Ca 0.30 0.42 0.48 0.00 0.47 0.00 0.00 55.06 56.73 3i9e s HIS 31 Cb 0.05 -3.81 1.71 0.00 -0.13 0.00 0.00 32.58 30.39 3i9e s HIS 31 CO 0.16 -3.29 1.62 -1.35 -2.47 0.00 0.00 174.74 169.41 3i9e h PRO 32 N 9.01 0.00 -0.00 2.88 0.11 -1.89 1.00 132.00 143.11 3i9e h PRO 32 Ca -0.37 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.74 3i9e h PRO 32 Cb 1.17 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3i9e h PRO 32 CO 0.95 0.00 -0.44 1.63 -0.21 0.00 0.00 178.00 179.93 3i9e n LYS 33 N -3.98 0.48 -2.15 1.05 5.02 -1.26 -4.92 118.16 112.40 3i9e n LYS 33 Ca 0.41 -0.31 -0.42 0.00 -2.02 0.00 0.00 58.31 55.97 3i9e n LYS 33 Cb 1.88 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 35.37 3i9e n LYS 33 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i9e s ALA 34 N -2.73 3.60 -0.21 7.82 0.00 0.35 -5.01 121.76 125.58 3i9e s ALA 34 Ca 0.17 1.11 -0.11 0.00 0.00 0.00 0.00 51.96 53.13 3i9e s ALA 34 Cb 0.18 -3.55 -0.05 0.00 0.00 0.00 0.00 23.12 19.70 3i9e s ALA 34 CO 0.63 -0.68 0.15 -0.08 0.00 0.00 0.00 175.76 175.78 3i9e s THR 35 N 1.33 5.39 0.00 0.00 -1.32 -1.26 -4.91 115.64 114.86 3i9e s THR 35 Ca 0.65 0.22 0.00 0.00 -1.21 0.00 0.00 61.69 61.36 3i9e s THR 35 Cb -0.37 -3.49 0.00 0.00 -1.51 0.00 0.00 72.50 67.13 3i9e s THR 35 CO 0.30 0.41 0.00 0.29 -2.21 0.00 0.00 174.62 173.41 3i9e n LYS 36 N 3.74 0.00 0.26 7.08 5.02 -1.26 0.32 118.16 133.32 3i9e n LYS 36 Ca -0.15 0.00 0.16 0.00 -2.02 0.00 0.00 58.31 56.30 3i9e n LYS 36 Cb 0.52 0.00 0.64 0.00 -0.02 0.00 0.00 35.03 36.17 3i9e n LYS 36 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3i9e h THR 37 N 0.00 0.00 0.00 -0.18 2.02 -1.97 -1.54 112.91 111.23 3i9e h THR 37 Ca 0.00 -0.50 0.00 0.00 0.77 0.00 0.00 66.41 66.68 3i9e h THR 37 Cb 0.00 1.47 0.00 0.00 -1.74 0.00 0.00 68.15 67.88 3i9e h THR 37 CO 0.00 0.00 -1.53 -1.84 0.37 0.00 0.00 175.52 172.52 3i9e n GLU 38 N -2.98 0.39 0.13 6.66 0.28 0.97 -3.86 120.64 122.23 3i9e n GLU 38 Ca 0.01 -0.11 0.04 0.00 -0.16 0.00 0.00 57.16 56.94 3i9e n GLU 38 Cb 0.31 -1.50 0.03 0.00 1.43 0.00 0.00 31.44 31.70 3i9e n GLU 38 CO 0.00 0.00 0.00 0.82 -0.16 0.00 0.00 177.13 177.79 3i9e h ILE 39 N 0.00 0.60 0.33 3.84 2.04 -1.07 -0.69 117.51 122.56 3i9e h ILE 39 Ca 0.00 -1.89 -0.02 0.00 1.00 0.00 0.00 64.86 63.95 3i9e h ILE 39 Cb 0.76 2.22 0.00 0.00 -0.74 0.00 0.00 36.82 39.06 3i9e h ILE 39 CO 0.00 0.34 -0.16 0.50 0.00 0.00 0.00 178.15 178.83 3i9e h LYS 40 N 0.00 -0.43 -0.12 2.37 3.64 -1.41 -2.63 116.57 117.99 3i9e h LYS 40 Ca -0.03 0.03 -0.08 0.00 -1.27 0.00 0.00 60.65 59.30 3i9e h LYS 40 Cb 1.33 0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 33.24 3i9e h LYS 40 CO 0.05 -0.11 -0.29 -0.91 -2.27 0.00 0.00 179.45 175.93 3i9e h ASN 41 N -0.82 0.23 0.14 4.20 -0.26 -1.66 -2.24 115.58 115.17 3i9e h ASN 41 Ca -0.05 -0.07 0.02 0.00 -0.56 0.00 0.00 56.30 55.64 3i9e h ASN 41 Cb 0.52 -0.06 -0.04 0.00 -1.06 0.00 0.00 38.32 37.67 3i9e h ASN 41 CO 0.07 0.52 -0.41 0.00 -1.06 0.00 0.00 177.43 176.55 3i9e h ALA 42 N 1.50 -0.74 -0.30 -0.83 0.00 -1.04 -2.76 119.26 115.11 3i9e h ALA 42 Ca 0.03 -0.08 -0.14 0.00 0.00 0.00 0.00 54.91 54.72 3i9e h ALA 42 Cb 0.62 0.68 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 3i9e h ALA 42 CO 0.04 -0.98 -0.39 -0.24 0.00 0.00 0.00 179.25 177.68 3i9e h VAL 43 N -0.65 1.29 -0.76 0.00 3.04 -1.36 -2.57 116.25 115.24 3i9e h VAL 43 Ca 0.02 -1.56 0.14 0.00 -1.01 0.00 0.00 66.70 64.28 3i9e h VAL 43 Cb 0.68 1.48 -0.09 0.00 -2.01 0.00 0.00 31.29 31.35 3i9e h VAL 43 CO -0.23 0.50 0.33 -0.33 -1.01 0.00 0.00 177.57 176.84 3i9e h GLU 44 N 0.58 0.48 0.00 4.17 5.08 -1.16 0.08 114.58 123.81 3i9e h GLU 44 Ca 0.05 -0.03 -0.17 0.00 -1.00 0.00 0.00 59.36 58.21 3i9e h GLU 44 Cb 0.93 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.04 3i9e h GLU 44 CO 0.08 0.32 -0.95 1.79 -1.00 0.00 0.00 179.01 179.25 3i9e h THR 45 N 0.49 1.15 0.32 1.13 1.35 -1.51 -1.45 112.91 114.39 3i9e h THR 45 Ca 0.41 -2.71 -0.02 0.00 -0.55 0.00 0.00 66.41 63.54 3i9e h THR 45 Cb 0.59 2.54 0.00 0.00 -1.73 0.00 0.00 68.15 69.55 3i9e h THR 45 CO -0.38 0.65 -0.15 0.00 -0.25 0.00 0.00 175.52 175.39 3i9e h ALA 46 N 1.24 -0.43 -0.20 6.62 0.00 -0.81 -3.33 119.26 122.35 3i9e h ALA 46 Ca -0.06 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.59 3i9e h ALA 46 Cb 1.63 0.17 -0.05 0.00 0.00 0.00 0.00 17.79 19.53 3i9e h ALA 46 CO 0.09 -0.61 -0.20 1.19 0.00 0.00 0.00 179.25 179.71 3i9e n PHE 47 N -5.17 0.63 -2.20 0.00 3.01 -0.10 -5.03 117.46 108.60 3i9e n PHE 47 Ca -0.10 -1.46 -0.16 0.00 1.01 0.00 0.00 57.45 56.75 3i9e n PHE 47 Cb 0.26 -0.37 0.01 0.00 -0.01 0.00 0.00 39.48 39.37 3i9e n PHE 47 CO 0.00 0.00 0.00 1.63 1.01 0.00 0.00 176.76 179.40 3i9e n LYS 48 N -1.10 -0.77 -3.63 -1.08 5.02 -0.55 -4.95 118.16 111.10 3i9e n LYS 48 Ca 0.26 0.54 -0.15 0.00 -2.02 0.00 0.00 58.31 56.94 3i9e n LYS 48 Cb 0.88 -0.84 -0.07 0.00 -0.02 0.00 0.00 35.03 34.98 3i9e n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3i9e s VAL 49 N -0.89 0.01 -0.08 -0.18 1.01 -1.18 -5.03 120.40 114.06 3i9e s VAL 49 Ca 0.14 -0.09 -0.26 0.00 0.00 0.00 0.00 61.98 61.77 3i9e s VAL 49 Cb -0.01 -0.85 -0.03 0.00 0.00 0.00 0.00 36.38 35.48 3i9e s VAL 49 CO 0.36 -0.05 0.81 -0.75 0.00 0.00 0.00 175.10 175.47 3i9e s LYS 50 N -0.57 4.43 -0.16 2.72 2.47 -1.26 -4.33 119.74 123.04 3i9e s LYS 50 Ca -0.07 1.05 -0.06 0.00 -1.56 0.00 0.00 55.97 55.34 3i9e s LYS 50 Cb -0.03 -3.49 -0.04 0.00 -1.46 0.00 0.00 37.83 32.82 3i9e s LYS 50 CO 0.05 -0.08 0.03 0.08 0.16 0.00 0.00 175.35 175.59 3i9e s VAL 51 N 1.25 4.56 -0.01 4.02 1.01 -1.26 0.66 120.40 130.62 3i9e s VAL 51 Ca 0.41 -0.12 0.07 0.00 0.00 0.00 0.00 61.98 62.34 3i9e s VAL 51 Cb -0.18 -3.02 -0.11 0.00 0.00 0.00 0.00 36.38 33.07 3i9e s VAL 51 CO 0.19 0.49 0.15 0.52 0.00 0.00 0.00 175.10 176.44 3i9e n VAL 52 N 3.34 0.01 -3.31 2.92 0.31 0.50 -4.85 118.33 117.25 3i9e n VAL 52 Ca -0.17 -0.16 -0.07 0.00 -0.01 0.00 0.00 64.34 63.93 3i9e n VAL 52 Cb 0.52 0.30 -0.07 0.00 -0.91 0.00 0.00 33.84 33.69 3i9e n VAL 52 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3i9e s LYS 53 N -2.47 0.39 -0.23 5.55 2.20 -1.12 -4.96 119.74 119.09 3i9e s LYS 53 Ca -0.03 0.54 -0.13 0.00 -0.36 0.00 0.00 55.97 56.00 3i9e s LYS 53 Cb 0.04 -0.31 -0.04 0.00 -1.51 0.00 0.00 37.83 36.01 3i9e s LYS 53 CO 0.29 -0.70 0.27 0.08 -0.36 0.00 0.00 175.35 174.92 3i9e s VAL 54 N 2.59 5.28 -0.04 4.02 1.01 -1.26 -0.02 120.40 131.98 3i9e s VAL 54 Ca 0.13 0.40 0.06 0.00 0.00 0.00 0.00 61.98 62.57 3i9e s VAL 54 Cb -0.15 -3.60 -0.02 0.00 0.00 0.00 0.00 36.38 32.61 3i9e s VAL 54 CO -0.19 0.28 -0.22 0.20 0.00 0.00 0.00 175.10 175.18 3i9e s ASN 55 N 1.18 3.34 -0.01 3.32 0.02 -0.29 -4.99 114.94 117.52 3i9e s ASN 55 Ca 0.12 -0.41 -0.03 0.00 -1.02 0.00 0.00 52.86 51.52 3i9e s ASN 55 Cb -0.14 -0.69 -0.00 0.00 0.02 0.00 0.00 41.25 40.44 3i9e s ASN 55 CO 0.07 0.29 0.05 0.42 0.02 0.00 0.00 177.10 177.96 3i9e s THR 56 N -0.45 0.05 -0.01 1.60 -4.23 -1.26 0.12 115.64 111.46 3i9e s THR 56 Ca 0.05 -0.42 -0.04 0.00 -1.18 0.00 0.00 61.69 60.10 3i9e s THR 56 Cb -0.12 -0.22 0.00 0.00 1.34 0.00 0.00 72.50 73.50 3i9e s THR 56 CO 0.01 -0.23 0.09 -1.48 -0.54 0.00 0.00 174.62 172.47 3i9e s LEU 57 N -0.71 1.72 0.17 4.79 0.05 -0.87 -5.01 118.68 118.82 3i9e s LEU 57 Ca -0.08 -0.10 -0.24 0.00 0.05 0.00 0.00 54.13 53.75 3i9e s LEU 57 Cb -0.05 0.43 -0.08 0.00 -2.05 0.00 0.00 46.19 44.44 3i9e s LEU 57 CO 0.00 -0.22 0.76 -1.00 -0.55 0.00 0.00 176.35 175.34 3i9e s HIS 58 N -0.83 3.88 -0.21 3.48 3.76 -1.26 -0.59 115.29 123.51 3i9e s HIS 58 Ca -0.09 1.59 0.01 0.00 -0.15 0.00 0.00 55.06 56.42 3i9e s HIS 58 Cb -0.05 -2.74 0.05 0.00 1.11 0.00 0.00 32.58 30.95 3i9e s HIS 58 CO 0.00 0.50 -0.07 0.08 -0.85 0.00 0.00 174.74 174.40 3i9e s VAL 59 N -1.19 1.51 0.31 -0.90 1.01 0.16 -4.92 120.40 116.38 3i9e s VAL 59 Ca 0.36 -1.07 -0.28 0.00 0.00 0.00 0.00 61.98 60.98 3i9e s VAL 59 Cb -0.22 -1.70 -0.09 0.00 0.00 0.00 0.00 36.38 34.36 3i9e s VAL 59 CO 0.25 0.02 1.10 -0.13 0.00 0.00 0.00 175.10 176.34 3i9e s ARG 60 N 1.43 4.53 0.47 2.72 0.52 -1.26 0.25 118.95 127.61 3i9e s ARG 60 Ca -0.03 1.77 -0.21 0.00 -0.52 0.00 0.00 55.73 56.74 3i9e s ARG 60 Cb -0.18 -3.06 -0.09 0.00 0.52 0.00 0.00 34.95 32.15 3i9e s ARG 60 CO -0.07 0.12 1.04 0.20 0.02 0.00 0.00 175.30 176.61 3i9e s GLY 61 N -0.99 2.53 0.11 -3.53 0.00 -1.26 -4.88 107.32 99.31 3i9e s GLY 61 Ca 0.47 0.61 -0.30 0.00 0.00 0.00 0.00 44.72 45.51 3i9e s GLY 61 CO 0.39 0.94 0.94 0.54 0.00 0.00 0.00 173.10 175.92 3i9e s LYS 62 N -3.15 4.69 0.13 2.90 1.02 -1.26 -4.62 119.74 119.45 3i9e s LYS 62 Ca 0.66 1.42 -0.31 0.00 0.02 0.00 0.00 55.97 57.76 3i9e s LYS 62 Cb -0.17 -3.37 -0.08 0.00 -0.52 0.00 0.00 37.83 33.69 3i9e s LYS 62 CO 0.20 0.23 1.39 0.15 -0.92 0.00 0.00 175.35 176.41 3i9e s LYS 63 N -0.07 4.32 0.04 1.68 -0.14 -1.26 -3.11 119.74 121.21 3i9e s LYS 63 Ca 0.46 2.09 0.03 0.00 -1.36 0.00 0.00 55.97 57.19 3i9e s LYS 63 Cb -0.23 -3.23 -0.02 0.00 -1.68 0.00 0.00 37.83 32.66 3i9e s LYS 63 CO 0.29 -0.42 -0.10 0.15 -0.76 0.00 0.00 175.35 174.51 3i9e s LYS 64 N 0.92 0.68 0.38 1.68 -0.14 0.80 -4.97 119.74 119.09 3i9e s LYS 64 Ca 0.64 -0.73 0.08 0.00 -1.36 0.00 0.00 55.97 54.60 3i9e s LYS 64 Cb -0.37 -0.59 -0.05 0.00 -1.68 0.00 0.00 37.83 35.15 3i9e s LYS 64 CO 0.32 0.13 0.18 -0.98 -0.76 0.00 0.00 175.35 174.24 3i9e s ARG 65 N -1.31 2.30 -0.47 1.68 3.03 -1.26 0.10 118.95 123.02 3i9e s ARG 65 Ca -0.04 -1.69 0.06 0.00 2.03 0.00 0.00 55.73 56.09 3i9e s ARG 65 Cb -0.08 -2.09 0.27 0.00 -1.03 0.00 0.00 34.95 32.01 3i9e s ARG 65 CO 0.01 -0.03 0.95 -0.11 -1.13 0.00 0.00 175.30 175.00 3i9e n LEU 66 N -1.22 -2.48 -2.56 -1.89 0.00 -0.33 -4.96 117.00 103.56 3i9e n LEU 66 Ca -0.01 -3.56 -0.03 0.00 0.00 0.00 0.00 56.01 52.40 3i9e n LEU 66 Cb 0.63 0.86 -0.03 0.00 0.00 0.00 0.00 43.42 44.88 3i9e n LEU 66 CO 0.44 2.04 -0.53 0.61 0.00 0.00 0.00 177.39 179.95 3i9e n GLY 67 N 1.15 -4.65 4.95 -3.96 0.00 -1.26 -3.95 105.19 97.45 3i9e n GLY 67 Ca 0.09 1.12 0.00 0.00 0.00 0.00 0.00 46.02 47.23 3i9e n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e n ARG 68 N 1.87 0.00 -3.07 1.61 1.74 -1.26 -4.89 116.66 112.66 3i9e n ARG 68 Ca -0.26 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.40 3i9e n ARG 68 Cb 0.40 -0.01 -0.06 0.00 -1.02 0.00 0.00 32.46 31.76 3i9e n ARG 68 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 3i9e s TYR 69 N 0.00 3.08 -0.06 -1.55 2.02 -1.25 -5.05 117.35 114.55 3i9e s TYR 69 Ca 0.00 0.18 0.01 0.00 -0.37 0.00 0.00 57.07 56.89 3i9e s TYR 69 Cb 0.00 -3.34 -0.03 0.00 -0.40 0.00 0.00 41.96 38.19 3i9e s TYR 69 CO 0.00 -0.80 -0.06 -0.48 -1.57 0.00 0.00 175.55 172.65 3i9e s LEU 70 N 2.90 3.22 0.00 -1.29 2.34 -1.26 -1.19 118.68 123.40 3i9e s LEU 70 Ca 0.25 -0.02 -0.00 0.00 0.06 0.00 0.00 54.13 54.42 3i9e s LEU 70 Cb -0.14 -1.73 0.00 0.00 -0.56 0.00 0.00 46.19 43.76 3i9e s LEU 70 CO 0.18 0.35 0.03 0.61 -1.06 0.00 0.00 176.35 176.47 3i9e n GLY 71 N 2.09 2.88 3.31 -3.48 0.00 0.12 -4.98 105.19 105.13 3i9e n GLY 71 Ca -0.18 -1.33 -0.25 0.00 0.00 0.00 0.00 46.02 44.26 3i9e n GLY 71 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i9e s LYS 72 N -2.04 1.23 0.52 1.61 2.20 -1.26 -0.14 119.74 121.85 3i9e s LYS 72 Ca 0.02 -1.19 -0.06 0.00 -0.36 0.00 0.00 55.97 54.38 3i9e s LYS 72 Cb -0.00 -1.54 -0.03 0.00 -1.51 0.00 0.00 37.83 34.75 3i9e s LYS 72 CO 0.01 0.36 0.84 1.03 -0.36 0.00 0.00 175.35 177.24 3i9e s ARG 73 N -1.86 3.47 0.50 4.03 0.52 -1.18 -4.94 118.95 119.47 3i9e s ARG 73 Ca 0.08 0.26 -0.24 0.00 -0.52 0.00 0.00 55.73 55.32 3i9e s ARG 73 Cb -0.10 -2.31 -0.07 0.00 0.52 0.00 0.00 34.95 32.99 3i9e s ARG 73 CO 0.04 -0.33 1.40 -2.14 0.02 0.00 0.00 175.30 174.29 3i9e s PRO 74 N -4.85 3.43 0.05 3.54 0.02 -1.26 -4.10 135.00 131.83 3i9e s PRO 74 Ca 0.49 2.34 -0.27 0.00 0.02 0.00 0.00 61.00 63.58 3i9e s PRO 74 Cb -0.10 -2.47 -0.05 0.00 0.02 0.00 0.00 34.50 31.90 3i9e s PRO 74 CO 0.46 -1.00 0.85 -0.51 -0.33 0.00 0.00 177.00 176.48 3i9e s ASP 75 N -0.71 7.30 0.42 2.53 -0.00 -1.26 -4.00 116.67 120.95 3i9e s ASP 75 Ca 0.66 1.56 0.00 0.00 -0.00 0.00 0.00 52.55 54.78 3i9e s ASP 75 Cb -0.42 -2.52 0.00 0.00 -0.00 0.00 0.00 42.92 39.99 3i9e s ASP 75 CO 0.52 -0.06 0.03 0.54 -0.00 0.00 0.00 175.17 176.20 3i9e n ARG 76 N 3.06 0.97 -3.64 8.23 3.00 0.14 -4.86 116.66 123.55 3i9e n ARG 76 Ca 0.00 -3.03 -0.13 0.00 -0.01 0.00 0.00 57.85 54.68 3i9e n ARG 76 Cb 0.50 0.77 -0.13 0.00 0.00 0.00 0.00 32.46 33.60 3i9e n ARG 76 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3i9e s LYS 77 N -3.54 0.17 0.43 5.56 2.20 -1.26 0.36 119.74 123.66 3i9e s LYS 77 Ca 0.02 0.73 -0.05 0.00 -0.36 0.00 0.00 55.97 56.32 3i9e s LYS 77 Cb -0.00 -0.09 -0.04 0.00 -1.51 0.00 0.00 37.83 36.19 3i9e s LYS 77 CO 0.02 -0.32 0.73 0.15 -0.36 0.00 0.00 175.35 175.56 3i9e s LYS 78 N 2.44 3.58 -0.21 4.03 1.02 0.24 -0.59 119.74 130.25 3i9e s LYS 78 Ca 0.02 0.15 -0.04 0.00 0.02 0.00 0.00 55.97 56.11 3i9e s LYS 78 Cb -0.12 -2.45 0.11 0.00 -0.52 0.00 0.00 37.83 34.85 3i9e s LYS 78 CO -0.09 -0.08 0.35 0.00 -0.92 0.00 0.00 175.35 174.60 3i9e s ALA 79 N -2.55 -0.92 -0.33 5.17 0.00 -0.35 -2.04 121.76 120.73 3i9e s ALA 79 Ca 0.47 0.99 -0.05 0.00 0.00 0.00 0.00 51.96 53.36 3i9e s ALA 79 Cb -0.10 -1.44 0.04 0.00 0.00 0.00 0.00 23.12 21.63 3i9e s ALA 79 CO 0.40 -1.02 0.09 -1.50 0.00 0.00 0.00 175.76 173.72 3i9e s ILE 80 N 2.52 3.59 -0.01 0.00 2.07 0.32 -0.79 121.20 128.90 3i9e s ILE 80 Ca 0.06 -1.22 -0.08 0.00 -1.41 0.00 0.00 60.65 58.00 3i9e s ILE 80 Cb -0.14 -3.06 -0.05 0.00 0.13 0.00 0.00 42.46 39.35 3i9e s ILE 80 CO -0.13 -0.18 0.27 0.54 -1.91 0.00 0.00 174.94 173.52 3i9e s VAL 81 N 1.36 5.30 -0.39 4.00 0.11 -0.08 -1.14 120.40 129.56 3i9e s VAL 81 Ca -0.02 0.26 -0.14 0.00 -2.93 0.00 0.00 61.98 59.15 3i9e s VAL 81 Cb -0.20 -3.56 0.01 0.00 -1.53 0.00 0.00 36.38 31.10 3i9e s VAL 81 CO 0.02 0.43 0.28 -1.58 -3.33 0.00 0.00 175.10 170.91 3i9e s GLN 82 N -1.58 3.12 0.23 1.54 2.00 0.97 -1.88 119.66 124.07 3i9e s GLN 82 Ca 0.25 -0.91 -0.24 0.00 -2.00 0.00 0.00 55.36 52.46 3i9e s GLN 82 Cb -0.13 -3.91 -0.09 0.00 0.80 0.00 0.00 33.01 29.67 3i9e s GLN 82 CO 0.14 -0.66 0.83 0.08 -0.50 0.00 0.00 175.29 175.18 3i9e s VAL 83 N 1.69 4.35 0.48 1.34 1.01 0.82 0.19 120.40 130.28 3i9e s VAL 83 Ca 0.05 1.66 -0.23 0.00 0.00 0.00 0.00 61.98 63.46 3i9e s VAL 83 Cb -0.19 -4.04 -0.08 0.00 0.00 0.00 0.00 36.38 32.07 3i9e s VAL 83 CO 0.10 0.32 1.13 0.00 0.00 0.00 0.00 175.10 176.65 3i9e n ALA 84 N 1.03 0.72 -1.60 5.51 0.00 0.21 -4.59 120.51 121.79 3i9e n ALA 84 Ca -0.02 0.17 -0.60 0.00 0.00 0.00 0.00 53.44 52.99 3i9e n ALA 84 Cb 0.50 -2.18 -0.08 0.00 0.00 0.00 0.00 19.45 17.68 3i9e n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3i9e n PRO 85 N -0.32 0.34 0.00 0.00 -0.04 -1.26 -2.74 135.00 130.98 3i9e n PRO 85 Ca 0.10 0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.68 3i9e n PRO 85 Cb 0.42 -1.67 0.00 0.00 -0.04 0.00 0.00 33.50 32.21 3i9e n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3i9e n GLY 86 N 2.59 2.03 3.06 0.55 0.00 -1.26 -5.06 105.19 107.10 3i9e n GLY 86 Ca 0.23 -0.69 -0.36 0.00 0.00 0.00 0.00 46.02 45.20 3i9e n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3i9e n GLN 87 N 0.00 -0.06 -3.72 1.61 6.02 -1.11 -5.02 117.38 115.11 3i9e n GLN 87 Ca 0.00 -0.01 -0.14 0.00 -0.01 0.00 0.00 57.00 56.84 3i9e n GLN 87 Cb 0.00 -1.13 -0.09 0.00 1.02 0.00 0.00 30.24 30.04 3i9e n GLN 87 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 3i9e s LYS 88 N -2.25 0.61 -0.71 -1.09 1.02 -1.26 -4.91 119.74 111.16 3i9e s LYS 88 Ca 0.42 0.29 -0.15 0.00 0.02 0.00 0.00 55.97 56.56 3i9e s LYS 88 Cb -0.17 0.29 0.18 0.00 -0.52 0.00 0.00 37.83 37.60 3i9e s LYS 88 CO 0.80 -0.13 0.67 0.42 -0.92 0.00 0.00 175.35 176.19 3i9e s ILE 89 N -0.44 5.40 0.23 2.17 1.01 -1.26 -4.90 121.20 123.41 3i9e s ILE 89 Ca -0.06 -2.01 -0.07 0.00 0.00 0.00 0.00 60.65 58.52 3i9e s ILE 89 Cb -0.03 -4.43 0.18 0.00 0.01 0.00 0.00 42.46 38.19 3i9e s ILE 89 CO 0.03 -0.98 1.75 -0.33 0.00 0.00 0.00 174.94 175.41 3i9e h GLU 90 N 8.30 0.48 -0.98 2.79 4.39 -1.98 -2.51 114.58 125.07 3i9e h GLU 90 Ca -0.07 -0.03 0.18 0.00 0.34 0.00 0.00 59.36 59.78 3i9e h GLU 90 Cb 1.07 -0.11 -0.18 0.00 -0.10 0.00 0.00 28.75 29.43 3i9e h GLU 90 CO 0.89 0.32 -0.28 0.00 -1.16 0.00 0.00 179.01 178.77 3i9e n ALA 91 N -2.46 0.14 1.47 3.43 0.00 -1.26 0.55 120.51 122.38 3i9e n ALA 91 Ca 0.11 1.05 0.14 0.00 0.00 0.00 0.00 53.44 54.74 3i9e n ALA 91 Cb 0.32 -0.59 0.68 0.00 0.00 0.00 0.00 19.45 19.86 3i9e n ALA 91 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3i9e n LEU 92 N -5.55 0.34 -0.52 0.00 4.77 -0.96 -4.21 117.00 110.88 3i9e n LEU 92 Ca 0.14 0.06 0.00 0.00 -0.03 0.00 0.00 56.01 56.18 3i9e n LEU 92 Cb 0.46 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.37 3i9e n LEU 92 CO -0.12 0.06 0.16 -0.62 -1.33 0.00 0.00 177.39 175.54 3i9e n GLU 93 N -1.01 0.62 0.00 3.23 -0.58 0.19 -5.10 120.64 117.99 3i9e n GLU 93 Ca 0.15 0.00 0.06 0.00 -0.42 0.00 0.00 57.16 56.95 3i9e n GLU 93 Cb 0.25 -1.31 0.05 0.00 -0.57 0.00 0.00 31.44 29.86 3i9e n GLU 93 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06