#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i20 s PHE 2 N 0.00 1.39 -0.27 3.17 0.08 -1.26 -4.93 117.98 116.16 3i20 s PHE 2 Ca 0.00 1.14 -0.08 0.00 0.12 0.00 0.00 56.93 58.11 3i20 s PHE 2 Cb 0.00 -3.86 -0.02 0.00 -0.57 0.00 0.00 43.02 38.57 3i20 s PHE 2 CO 0.00 -2.42 0.09 0.95 -0.10 0.00 0.00 175.22 173.74 3i20 s THR 3 N 10.48 4.38 -0.30 0.64 -4.23 -1.26 -2.13 115.64 123.22 3i20 s THR 3 Ca 0.81 -0.24 -0.03 0.00 -1.18 0.00 0.00 61.69 61.05 3i20 s THR 3 Cb -0.15 -3.10 0.04 0.00 1.34 0.00 0.00 72.50 70.64 3i20 s THR 3 CO 0.23 0.27 0.02 -0.63 -0.54 0.00 0.00 174.62 173.97 3i20 s ILE 4 N 1.61 3.19 0.10 2.99 1.01 0.61 -5.00 121.20 125.72 3i20 s ILE 4 Ca 0.06 -1.27 -0.14 0.00 0.00 0.00 0.00 60.65 59.29 3i20 s ILE 4 Cb -0.16 -2.80 -0.07 0.00 0.01 0.00 0.00 42.46 39.44 3i20 s ILE 4 CO 0.04 -0.09 0.51 0.54 0.00 0.00 0.00 174.94 175.94 3i20 s ASN 5 N 1.30 6.83 0.31 3.58 6.03 -1.26 -0.84 114.94 130.90 3i20 s ASN 5 Ca -0.04 1.04 -0.08 0.00 -1.03 0.00 0.00 52.86 52.75 3i20 s ASN 5 Cb -0.19 -2.28 0.01 0.00 -3.03 0.00 0.00 41.25 35.76 3i20 s ASN 5 CO -0.00 0.17 0.52 0.00 -2.03 0.00 0.00 177.10 175.76 3i20 s ALA 6 N -1.35 0.16 0.41 3.54 0.00 -1.10 -4.59 121.76 118.83 3i20 s ALA 6 Ca 0.34 -1.16 0.07 0.00 0.00 0.00 0.00 51.96 51.20 3i20 s ALA 6 Cb -0.16 1.05 -0.08 0.00 0.00 0.00 0.00 23.12 23.93 3i20 s ALA 6 CO 0.18 -0.84 0.01 -1.21 0.00 0.00 0.00 175.76 173.90 3i20 s GLU 7 N -3.29 1.96 0.24 0.00 2.02 -1.19 -3.70 118.70 114.73 3i20 s GLU 7 Ca 0.25 -2.11 -0.20 0.00 0.02 0.00 0.00 54.97 52.93 3i20 s GLU 7 Cb -0.01 -1.60 -0.08 0.00 0.10 0.00 0.00 34.13 32.54 3i20 s GLU 7 CO 0.15 -0.07 0.74 0.14 0.02 0.00 0.00 175.26 176.24 3i20 s VAL 8 N -2.75 4.54 0.49 2.63 -7.23 -1.26 -2.18 120.40 114.65 3i20 s VAL 8 Ca 0.34 1.31 -0.21 0.00 -1.81 0.00 0.00 61.98 61.61 3i20 s VAL 8 Cb 0.10 -3.86 -0.07 0.00 0.56 0.00 0.00 36.38 33.11 3i20 s VAL 8 CO 0.17 0.18 1.12 -0.13 -0.31 0.00 0.00 175.10 176.13 3i20 s ARG 9 N -2.04 3.63 -0.03 4.82 0.52 0.16 -4.88 118.95 121.13 3i20 s ARG 9 Ca 0.44 1.62 0.13 0.00 -0.52 0.00 0.00 55.73 57.40 3i20 s ARG 9 Cb -0.16 -2.20 -0.20 0.00 0.52 0.00 0.00 34.95 32.91 3i20 s ARG 9 CO 0.21 -0.62 0.25 0.36 0.02 0.00 0.00 175.30 175.52 3i20 n LYS 10 N -0.87 0.66 -4.31 3.54 -0.00 -1.26 -4.97 118.16 110.95 3i20 n LYS 10 Ca 0.09 -0.10 -0.19 0.00 -0.00 0.00 0.00 58.31 58.11 3i20 n LYS 10 Cb 0.50 -1.32 -0.11 0.00 -0.00 0.00 0.00 35.03 34.11 3i20 n LYS 10 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 3i20 s GLU 11 N -2.82 1.23 0.04 -1.58 2.02 -1.26 -5.16 118.70 111.16 3i20 s GLU 11 Ca -0.05 -1.45 -0.04 0.00 0.02 0.00 0.00 54.97 53.46 3i20 s GLU 11 Cb 0.08 -1.11 -0.02 0.00 0.10 0.00 0.00 34.13 33.18 3i20 s GLU 11 CO 0.54 0.20 0.05 1.14 0.02 0.00 0.00 175.26 177.22 3i20 s GLN 12 N -3.16 0.53 0.00 1.61 1.03 -1.26 -4.95 119.66 113.46 3i20 s GLN 12 Ca 0.17 -0.79 0.00 0.00 0.04 0.00 0.00 55.36 54.78 3i20 s GLN 12 Cb -0.03 0.20 0.00 0.00 0.03 0.00 0.00 33.01 33.21 3i20 s GLN 12 CO 0.06 -0.12 0.00 0.41 -2.54 0.00 0.00 175.29 173.10 3i20 n GLY 13 N 0.85 3.11 0.34 2.60 0.00 -1.26 -4.55 105.19 106.28 3i20 n GLY 13 Ca -0.19 -1.76 0.21 0.00 0.00 0.00 0.00 46.02 44.28 3i20 n GLY 13 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i20 h LYS 14 N 0.00 0.00 0.00 1.61 2.10 -2.00 0.28 116.57 118.56 3i20 h LYS 14 Ca 0.00 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3i20 h LYS 14 Cb 0.00 -0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3i20 h LYS 14 CO 0.00 0.00 0.00 0.41 -2.00 0.00 0.00 179.45 177.86 3i20 n GLY 15 N -1.41 -2.77 0.27 0.07 0.00 -1.26 -1.31 105.19 98.78 3i20 n GLY 15 Ca 0.29 0.54 0.15 0.00 0.00 0.00 0.00 46.02 47.00 3i20 n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i20 h ALA 16 N -1.04 1.05 -0.16 4.61 0.00 -0.77 -2.96 119.26 120.00 3i20 h ALA 16 Ca 0.00 -0.07 -0.14 0.00 0.00 0.00 0.00 54.91 54.71 3i20 h ALA 16 Cb 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3i20 h ALA 16 CO 0.00 0.10 -0.48 0.77 0.00 0.00 0.00 179.25 179.63 3i20 h SER 17 N 0.00 0.45 0.01 0.00 0.02 0.32 -2.20 113.55 112.15 3i20 h SER 17 Ca -0.00 -0.22 -0.00 0.00 -0.84 0.00 0.00 61.79 60.73 3i20 h SER 17 Cb 0.48 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.90 3i20 h SER 17 CO 0.01 0.86 -0.00 0.03 -1.14 0.00 0.00 176.83 176.59 3i20 h ARG 18 N 0.33 -0.01 -0.97 3.45 3.08 -1.21 -3.15 114.38 115.90 3i20 h ARG 18 Ca 0.02 0.00 0.20 0.00 0.07 0.00 0.00 59.98 60.27 3i20 h ARG 18 Cb 0.97 0.00 -0.18 0.00 0.08 0.00 0.00 29.97 30.84 3i20 h ARG 18 CO 0.08 0.50 -0.22 0.00 -1.07 0.00 0.00 179.97 179.27 3i20 h ARG 19 N -0.99 0.00 -0.20 0.04 3.08 -1.57 0.67 114.38 115.40 3i20 h ARG 19 Ca -0.00 -0.00 0.03 0.00 0.07 0.00 0.00 59.98 60.07 3i20 h ARG 19 Cb 0.52 -0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.53 3i20 h ARG 19 CO 0.00 0.00 -0.30 -0.07 -1.07 0.00 0.00 179.97 178.53 3i20 h LEU 20 N 0.00 -1.01 -2.51 3.04 3.38 -1.43 -0.52 115.31 116.25 3i20 h LEU 20 Ca 0.48 0.13 0.01 0.00 0.09 0.00 0.00 57.88 58.58 3i20 h LEU 20 Cb 0.75 0.41 -0.00 0.00 0.09 0.00 0.00 40.66 41.91 3i20 h LEU 20 CO -0.99 -0.23 0.03 0.03 0.09 0.00 0.00 178.44 177.37 3i20 h ARG 21 N -0.24 0.00 0.00 1.13 3.08 0.12 0.86 114.38 119.33 3i20 h ARG 21 Ca 0.04 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.04 3i20 h ARG 21 Cb 0.33 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 3i20 h ARG 21 CO -0.31 0.00 -0.23 0.00 -1.07 0.00 0.00 179.97 178.36 3i20 h ALA 22 N 1.96 1.14 -0.77 0.04 0.00 0.55 -2.24 119.26 119.94 3i20 h ALA 22 Ca 0.01 -0.21 -0.45 0.00 0.00 0.00 0.00 54.91 54.26 3i20 h ALA 22 Cb 0.07 -0.04 -0.25 0.00 0.00 0.00 0.00 17.79 17.57 3i20 h ALA 22 CO -0.00 0.29 0.32 0.00 0.00 0.00 0.00 179.25 179.86 3i20 n ALA 23 N -2.28 5.31 -1.87 0.00 0.00 0.29 -4.91 120.51 117.05 3i20 n ALA 23 Ca -0.01 -3.20 -0.17 0.00 0.00 0.00 0.00 53.44 50.06 3i20 n ALA 23 Cb 0.37 -1.18 -0.05 0.00 0.00 0.00 0.00 19.45 18.59 3i20 n ALA 23 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3i20 n ASN 24 N -1.05 -4.67 -4.44 0.00 5.15 -0.84 -4.94 115.26 104.47 3i20 n ASN 24 Ca 0.51 0.28 -0.29 0.00 -0.60 0.00 0.00 54.58 54.48 3i20 n ASN 24 Cb 1.18 -4.09 -0.12 0.00 -0.53 0.00 0.00 39.78 36.21 3i20 n ASN 24 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 3i20 s LYS 25 N -4.09 1.58 0.09 1.20 -0.14 -0.94 -1.48 119.74 115.96 3i20 s LYS 25 Ca 0.00 -1.27 0.03 0.00 -1.36 0.00 0.00 55.97 53.37 3i20 s LYS 25 Cb 0.00 -2.00 -0.04 0.00 -1.68 0.00 0.00 37.83 34.12 3i20 s LYS 25 CO 0.00 0.46 -0.10 -0.59 -0.76 0.00 0.00 175.35 174.37 3i20 s PHE 26 N -1.11 1.02 0.16 3.18 -0.12 -0.72 -0.68 117.98 119.72 3i20 s PHE 26 Ca 0.16 -0.66 -0.03 0.00 -0.05 0.00 0.00 56.93 56.35 3i20 s PHE 26 Cb -0.10 -0.56 -0.05 0.00 -0.63 0.00 0.00 43.02 41.67 3i20 s PHE 26 CO 0.08 -0.02 0.38 -1.25 -0.05 0.00 0.00 175.22 174.37 3i20 s PRO 27 N -2.74 3.58 0.04 1.99 0.04 -1.26 -0.53 135.00 136.12 3i20 s PRO 27 Ca 0.04 -0.17 -0.00 0.00 0.04 0.00 0.00 61.00 60.92 3i20 s PRO 27 Cb -0.03 -2.84 0.00 0.00 0.04 0.00 0.00 34.50 31.67 3i20 s PRO 27 CO -0.00 0.44 0.05 0.00 0.04 0.00 0.00 177.00 177.53 3i20 n ALA 28 N -0.16 -0.02 -3.63 8.56 0.00 -0.47 -3.74 120.51 121.05 3i20 n ALA 28 Ca -0.03 -0.19 -0.14 0.00 0.00 0.00 0.00 53.44 53.09 3i20 n ALA 28 Cb 0.52 0.15 -0.07 0.00 0.00 0.00 0.00 19.45 20.05 3i20 n ALA 28 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3i20 s ILE 29 N -2.42 0.00 -0.19 0.00 2.07 -0.27 -1.93 121.20 118.46 3i20 s ILE 29 Ca 0.03 0.00 -0.02 0.00 -1.41 0.00 0.00 60.65 59.26 3i20 s ILE 29 Cb -0.00 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.59 3i20 s ILE 29 CO 0.02 0.00 -0.10 -0.63 -1.91 0.00 0.00 174.94 172.33 3i20 s ILE 30 N 0.37 2.97 0.32 2.00 1.01 -0.89 0.19 121.20 127.18 3i20 s ILE 30 Ca 0.00 -0.64 0.04 0.00 0.00 0.00 0.00 60.65 60.05 3i20 s ILE 30 Cb -0.05 -2.31 -0.04 0.00 0.01 0.00 0.00 42.46 40.07 3i20 s ILE 30 CO 0.00 0.47 0.16 -0.72 0.00 0.00 0.00 174.94 174.86 3i20 s TYR 31 N 1.23 1.65 0.00 3.97 -0.85 0.02 -0.54 117.35 122.82 3i20 s TYR 31 Ca 0.03 -1.37 0.00 0.00 -0.52 0.00 0.00 57.07 55.21 3i20 s TYR 31 Cb -0.14 -0.90 0.00 0.00 0.38 0.00 0.00 41.96 41.30 3i20 s TYR 31 CO -0.04 -0.50 0.00 0.41 -1.52 0.00 0.00 175.55 173.90 3i20 n GLY 32 N -0.63 2.38 1.59 5.49 0.00 -1.26 -0.41 105.19 112.35 3i20 n GLY 32 Ca 0.00 -1.92 0.00 0.00 0.00 0.00 0.00 46.02 44.10 3i20 n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i20 n GLY 33 N 1.44 -2.27 0.12 -0.02 0.00 -1.26 -4.27 105.19 98.93 3i20 n GLY 33 Ca 0.00 -1.53 0.13 0.00 0.00 0.00 0.00 46.02 44.62 3i20 n GLY 33 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i20 h LYS 34 N 0.00 0.00 -7.32 1.61 2.10 -2.00 -3.47 116.57 107.49 3i20 h LYS 34 Ca 0.00 0.00 -0.49 0.00 -2.00 0.00 0.00 60.65 58.16 3i20 h LYS 34 Cb 0.00 0.00 0.15 0.00 -0.90 0.00 0.00 32.23 31.48 3i20 h LYS 34 CO 0.00 0.00 0.25 -1.21 -2.00 0.00 0.00 179.45 176.49 3i20 s GLU 35 N -3.17 1.29 1.07 0.07 2.02 -1.26 -5.01 118.70 113.70 3i20 s GLU 35 Ca 0.09 0.90 -0.12 0.00 0.02 0.00 0.00 54.97 55.86 3i20 s GLU 35 Cb 0.11 -1.81 0.23 0.00 0.10 0.00 0.00 34.13 32.77 3i20 s GLU 35 CO 0.56 -2.24 1.07 0.00 0.02 0.00 0.00 175.26 174.66 3i20 s ALA 36 N -2.90 0.25 0.26 5.21 0.00 -1.26 -4.64 121.76 118.69 3i20 s ALA 36 Ca 0.63 0.04 -0.17 0.00 0.00 0.00 0.00 51.96 52.47 3i20 s ALA 36 Cb -0.18 -3.28 -0.08 0.00 0.00 0.00 0.00 23.12 19.57 3i20 s ALA 36 CO 0.57 -3.40 0.71 -2.14 0.00 0.00 0.00 175.76 171.51 3i20 s PRO 37 N -4.58 4.10 -0.15 0.00 0.02 -1.26 -4.69 135.00 128.44 3i20 s PRO 37 Ca 0.67 0.73 0.00 0.00 0.02 0.00 0.00 61.00 62.42 3i20 s PRO 37 Cb -0.23 -2.66 0.03 0.00 0.02 0.00 0.00 34.50 31.65 3i20 s PRO 37 CO 0.62 0.28 -0.13 -1.17 -0.33 0.00 0.00 177.00 176.27 3i20 s LEU 38 N -2.48 1.75 -0.51 -5.54 2.96 0.30 -5.00 118.68 110.15 3i20 s LEU 38 Ca 0.48 -0.54 -0.26 0.00 -0.22 0.00 0.00 54.13 53.59 3i20 s LEU 38 Cb -0.13 -1.17 0.03 0.00 0.50 0.00 0.00 46.19 45.42 3i20 s LEU 38 CO 0.19 -0.07 1.03 0.00 -1.32 0.00 0.00 176.35 176.18 3i20 s ALA 39 N 1.49 3.15 0.46 5.97 0.00 -1.26 -2.09 121.76 129.48 3i20 s ALA 39 Ca 0.04 -0.83 0.08 0.00 0.00 0.00 0.00 51.96 51.25 3i20 s ALA 39 Cb -0.13 -3.80 0.01 0.00 0.00 0.00 0.00 23.12 19.20 3i20 s ALA 39 CO -0.10 -2.30 0.50 0.42 0.00 0.00 0.00 175.76 174.28 3i20 s ILE 40 N 4.20 2.55 -0.25 0.00 -1.09 -0.81 0.40 121.20 126.20 3i20 s ILE 40 Ca 0.39 -1.21 -0.08 0.00 -2.23 0.00 0.00 60.65 57.52 3i20 s ILE 40 Cb -0.09 -2.76 0.11 0.00 -1.58 0.00 0.00 42.46 38.14 3i20 s ILE 40 CO 0.26 0.00 0.54 -1.83 -1.23 0.00 0.00 174.94 172.68 3i20 s GLU 41 N -4.30 0.46 0.19 2.79 4.04 -0.93 -1.37 118.70 119.58 3i20 s GLU 41 Ca 0.51 1.26 0.08 0.00 0.04 0.00 0.00 54.97 56.85 3i20 s GLU 41 Cb -0.05 0.62 -0.04 0.00 0.02 0.00 0.00 34.13 34.68 3i20 s GLU 41 CO 0.30 -0.23 -0.00 -0.51 -1.84 0.00 0.00 175.26 172.98 3i20 s LEU 42 N 2.77 3.28 0.14 1.83 1.43 0.30 -3.19 118.68 125.24 3i20 s LEU 42 Ca -0.04 -0.44 -0.31 0.00 -1.03 0.00 0.00 54.13 52.32 3i20 s LEU 42 Cb -0.12 -1.92 -0.08 0.00 0.03 0.00 0.00 46.19 44.10 3i20 s LEU 42 CO -0.16 0.08 1.37 -0.62 0.23 0.00 0.00 176.35 177.25 3i20 s ASP 43 N -3.04 6.84 0.00 2.29 -1.08 -1.26 -1.76 116.67 118.65 3i20 s ASP 43 Ca 0.28 2.35 0.00 0.00 -0.52 0.00 0.00 52.55 54.66 3i20 s ASP 43 Cb -0.09 -2.59 0.00 0.00 -1.46 0.00 0.00 42.92 38.78 3i20 s ASP 43 CO 0.19 -0.63 0.89 1.57 0.52 0.00 0.00 175.17 177.71 3i20 n HIS 44 N 3.61 0.00 -0.40 -5.34 -0.00 -0.55 -2.92 115.22 109.61 3i20 n HIS 44 Ca 0.10 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.74 3i20 n HIS 44 Cb 0.42 -0.49 -0.05 0.00 -0.00 0.00 0.00 29.99 29.87 3i20 n HIS 44 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 176.34 175.90 3i20 h ASP 45 N 0.00 -1.91 -0.75 0.26 3.32 -1.93 0.21 116.42 115.61 3i20 h ASP 45 Ca 0.00 0.32 0.07 0.00 0.02 0.00 0.00 57.03 57.44 3i20 h ASP 45 Cb 0.00 0.88 -0.09 0.00 0.22 0.00 0.00 39.33 40.34 3i20 h ASP 45 CO 0.00 -0.25 -0.45 0.11 -1.72 0.00 0.00 179.24 176.92 3i20 h LYS 46 N -0.01 -0.01 -0.16 3.56 6.56 -1.96 0.41 116.57 124.96 3i20 h LYS 46 Ca 0.22 0.00 -0.00 0.00 -1.06 0.00 0.00 60.65 59.81 3i20 h LYS 46 Cb 0.48 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.13 3i20 h LYS 46 CO -0.94 -0.01 0.09 0.28 -2.06 0.00 0.00 179.45 176.81 3i20 h VAL 47 N -0.02 1.09 -0.91 0.50 2.07 -1.28 -2.64 116.25 115.07 3i20 h VAL 47 Ca 0.12 -0.23 0.23 0.00 0.82 0.00 0.00 66.70 67.64 3i20 h VAL 47 Cb 0.32 0.95 -0.13 0.00 -1.52 0.00 0.00 31.29 30.91 3i20 h VAL 47 CO -0.71 0.08 0.39 -0.03 0.02 0.00 0.00 177.57 177.32 3i20 h MET 48 N 0.17 0.37 0.43 1.57 -1.53 0.19 -2.02 114.93 114.11 3i20 h MET 48 Ca 0.06 -0.02 -0.02 0.00 -3.44 0.00 0.00 59.70 56.27 3i20 h MET 48 Cb 0.05 -0.08 0.00 0.00 -0.55 0.00 0.00 31.60 31.02 3i20 h MET 48 CO -0.01 0.24 -0.21 -0.91 0.14 0.00 0.00 176.91 176.17 3i20 h ASN 49 N 0.38 -0.49 -0.55 1.39 2.35 -0.57 -3.21 115.58 114.88 3i20 h ASN 49 Ca 0.57 -0.09 0.07 0.00 -0.55 0.00 0.00 56.30 56.30 3i20 h ASN 49 Cb 1.12 0.13 -0.06 0.00 0.05 0.00 0.00 38.32 39.56 3i20 h ASN 49 CO -0.55 -0.18 0.24 0.24 -1.65 0.00 0.00 177.43 175.53 3i20 h MET 50 N -0.81 0.44 0.00 0.81 2.86 -1.27 -2.06 114.93 114.89 3i20 h MET 50 Ca -0.06 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.55 3i20 h MET 50 Cb 0.55 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 32.11 3i20 h MET 50 CO 0.10 0.29 0.00 0.00 1.06 0.00 0.00 176.91 178.36 3i20 n GLN 51 N -4.94 0.32 0.03 1.72 -0.00 -0.83 -0.19 117.38 113.49 3i20 n GLN 51 Ca 0.06 0.09 0.13 0.00 -0.00 0.00 0.00 57.00 57.29 3i20 n GLN 51 Cb 0.20 -1.50 0.43 0.00 -0.00 0.00 0.00 30.24 29.37 3i20 n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3i20 n ALA 52 N -1.19 2.67 -2.66 2.61 0.00 -0.77 -4.66 120.51 116.50 3i20 n ALA 52 Ca 0.09 -0.16 -0.39 0.00 0.00 0.00 0.00 53.44 52.98 3i20 n ALA 52 Cb 0.10 -1.35 -0.07 0.00 0.00 0.00 0.00 19.45 18.13 3i20 n ALA 52 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3i20 s LYS 53 N -3.05 4.17 0.00 0.00 1.02 0.73 -4.95 119.74 117.67 3i20 s LYS 53 Ca 0.11 0.39 0.08 0.00 0.02 0.00 0.00 55.97 56.57 3i20 s LYS 53 Cb 0.16 -3.57 0.38 0.00 -0.52 0.00 0.00 37.83 34.29 3i20 s LYS 53 CO 0.61 -0.17 1.18 0.00 -0.92 0.00 0.00 175.35 176.05 3i20 n ALA 54 N 4.85 1.48 0.30 5.17 0.00 -1.26 -1.38 120.51 129.67 3i20 n ALA 54 Ca -0.05 -0.03 0.16 0.00 0.00 0.00 0.00 53.44 53.51 3i20 n ALA 54 Cb 0.50 -1.13 0.58 0.00 0.00 0.00 0.00 19.45 19.40 3i20 n ALA 54 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3i20 h GLU 55 N 0.00 0.00 -0.26 0.00 5.08 -1.92 -3.17 114.58 114.32 3i20 h GLU 55 Ca 0.00 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.24 3i20 h GLU 55 Cb 0.10 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 3i20 h GLU 55 CO 0.00 0.00 -0.35 0.35 -1.00 0.00 0.00 179.01 178.01 3i20 h PHE 56 N 0.00 0.66 0.00 4.33 3.57 -1.50 -1.51 116.94 122.49 3i20 h PHE 56 Ca 0.00 -0.18 0.00 0.00 3.53 0.00 0.00 57.97 61.32 3i20 h PHE 56 Cb 0.57 -0.15 0.00 0.00 2.79 0.00 0.00 35.95 39.16 3i20 h PHE 56 CO 0.00 0.84 -0.54 0.66 -2.23 0.00 0.00 178.31 177.05 3i20 n TYR 57 N -4.06 0.33 -0.13 0.41 4.02 -1.20 -4.13 117.16 112.41 3i20 n TYR 57 Ca -0.01 0.09 -0.22 0.00 -0.01 0.00 0.00 57.90 57.75 3i20 n TYR 57 Cb 0.48 -0.51 -0.11 0.00 -0.02 0.00 0.00 39.34 39.19 3i20 n TYR 57 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 3i20 n SER 58 N -1.86 1.98 -4.54 7.72 3.41 -1.13 -4.75 113.62 114.45 3i20 n SER 58 Ca 0.04 0.05 -0.29 0.00 -0.26 0.00 0.00 58.87 58.41 3i20 n SER 58 Cb 0.40 -0.58 0.15 0.00 -0.26 0.00 0.00 64.21 63.92 3i20 n SER 58 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3i20 s GLU 59 N -2.51 0.90 0.11 4.33 2.02 -0.58 -5.02 118.70 117.95 3i20 s GLU 59 Ca -0.36 0.05 -0.20 0.00 0.02 0.00 0.00 54.97 54.48 3i20 s GLU 59 Cb 0.11 -1.83 -0.07 0.00 0.10 0.00 0.00 34.13 32.43 3i20 s GLU 59 CO 0.57 -2.31 0.62 0.08 0.02 0.00 0.00 175.26 174.24 3i20 s VAL 60 N -3.45 4.67 0.22 2.63 1.01 -1.26 -4.63 120.40 119.59 3i20 s VAL 60 Ca 0.67 1.27 0.11 0.00 0.00 0.00 0.00 61.98 64.02 3i20 s VAL 60 Cb -0.11 -3.92 -0.05 0.00 0.00 0.00 0.00 36.38 32.31 3i20 s VAL 60 CO 0.53 0.48 -0.20 -1.48 0.00 0.00 0.00 175.10 174.42 3i20 s LEU 61 N -1.31 2.50 -0.15 3.92 2.34 0.12 -4.68 118.68 121.42 3i20 s LEU 61 Ca 0.33 -0.94 -0.00 0.00 0.06 0.00 0.00 54.13 53.57 3i20 s LEU 61 Cb -0.19 -1.01 -0.01 0.00 -0.56 0.00 0.00 46.19 44.42 3i20 s LEU 61 CO 0.21 0.02 -0.13 0.42 -1.06 0.00 0.00 176.35 175.81 3i20 s THR 62 N -2.19 2.94 -0.20 5.48 -4.23 -0.90 0.20 115.64 116.74 3i20 s THR 62 Ca 0.23 -0.68 -0.03 0.00 -1.18 0.00 0.00 61.69 60.03 3i20 s THR 62 Cb -0.06 -2.25 -0.00 0.00 1.34 0.00 0.00 72.50 71.53 3i20 s THR 62 CO 0.10 0.51 -0.08 -0.63 -0.54 0.00 0.00 174.62 173.99 3i20 s ILE 63 N 0.65 3.14 -0.83 2.99 1.01 -1.26 -0.28 121.20 126.61 3i20 s ILE 63 Ca -0.07 -0.58 -0.16 0.00 0.00 0.00 0.00 60.65 59.84 3i20 s ILE 63 Cb -0.15 -2.40 0.18 0.00 0.01 0.00 0.00 42.46 40.09 3i20 s ILE 63 CO 0.03 0.45 0.88 -0.69 0.00 0.00 0.00 174.94 175.61 3i20 s VAL 64 N 1.30 5.23 -0.31 2.92 1.01 -0.02 -0.83 120.40 129.70 3i20 s VAL 64 Ca 0.04 -2.00 -0.15 0.00 0.00 0.00 0.00 61.98 59.86 3i20 s VAL 64 Cb -0.14 -4.58 -0.02 0.00 0.00 0.00 0.00 36.38 31.64 3i20 s VAL 64 CO -0.04 -1.20 0.38 0.68 0.00 0.00 0.00 175.10 174.92 3i20 s VAL 65 N 1.30 5.16 -0.61 2.92 -7.23 -1.26 -2.70 120.40 117.98 3i20 s VAL 65 Ca 0.22 0.32 0.00 0.00 -1.81 0.00 0.00 61.98 60.71 3i20 s VAL 65 Cb -0.10 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 33.07 3i20 s VAL 65 CO -0.07 0.02 0.00 -0.90 -0.31 0.00 0.00 175.10 173.84 3i20 n ASP 66 N 5.39 -2.95 -0.74 4.85 5.75 -1.24 -2.28 116.55 125.32 3i20 n ASP 66 Ca -0.09 0.14 0.00 0.00 -0.01 0.00 0.00 54.79 54.84 3i20 n ASP 66 Cb 0.50 -2.42 0.00 0.00 -1.03 0.00 0.00 41.12 38.17 3i20 n ASP 66 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3i20 n GLY 67 N 0.13 0.71 0.17 6.12 0.00 -1.26 -5.05 105.19 106.01 3i20 n GLY 67 Ca -0.06 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.43 3i20 n GLY 67 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i20 n LYS 68 N -0.67 0.00 -0.74 1.61 5.02 -0.97 -5.12 118.16 117.30 3i20 n LYS 68 Ca 0.00 -0.53 0.00 0.00 -2.02 0.00 0.00 58.31 55.76 3i20 n LYS 68 Cb 0.25 -0.39 0.00 0.00 -0.02 0.00 0.00 35.03 34.86 3i20 n LYS 68 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3i20 n GLU 69 N 0.00 -0.24 -0.11 1.97 1.02 -1.25 -4.81 120.64 117.21 3i20 n GLU 69 Ca 0.00 0.23 -0.23 0.00 -0.02 0.00 0.00 57.16 57.14 3i20 n GLU 69 Cb 0.55 -0.19 -0.11 0.00 -0.02 0.00 0.00 31.44 31.67 3i20 n GLU 69 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3i20 n ILE 70 N 1.48 1.55 -1.77 -3.67 2.08 -0.01 -4.91 119.36 114.11 3i20 n ILE 70 Ca 0.00 -0.45 -0.02 0.00 0.56 0.00 0.00 62.75 62.85 3i20 n ILE 70 Cb 0.00 -1.71 -0.01 0.00 -0.75 0.00 0.00 39.64 37.17 3i20 n ILE 70 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 3i20 n LYS 71 N -3.81 -1.67 -4.14 0.38 4.81 -1.24 -4.87 118.16 107.63 3i20 n LYS 71 Ca -0.46 1.57 -0.14 0.00 -0.87 0.00 0.00 58.31 58.41 3i20 n LYS 71 Cb 0.92 -2.31 -0.06 0.00 0.02 0.00 0.00 35.03 33.60 3i20 n LYS 71 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 3i20 s VAL 72 N -0.23 0.00 0.05 3.15 -7.23 0.52 -3.61 120.40 113.06 3i20 s VAL 72 Ca -0.08 -1.74 0.07 0.00 -1.81 0.00 0.00 61.98 58.42 3i20 s VAL 72 Cb 0.01 -2.51 -0.03 0.00 0.56 0.00 0.00 36.38 34.40 3i20 s VAL 72 CO 0.21 0.00 -0.17 -0.54 -0.31 0.00 0.00 175.10 174.29 3i20 s LYS 73 N -3.52 2.07 0.03 4.82 1.02 -0.74 0.14 119.74 123.55 3i20 s LYS 73 Ca 0.33 -0.99 -0.30 0.00 0.02 0.00 0.00 55.97 55.03 3i20 s LYS 73 Cb 0.02 -2.21 -0.08 0.00 -0.52 0.00 0.00 37.83 35.04 3i20 s LYS 73 CO 0.18 0.53 1.83 0.00 -0.92 0.00 0.00 175.35 176.97 3i20 s ALA 74 N -0.98 3.63 -0.24 5.17 0.00 -1.26 -1.09 121.76 127.00 3i20 s ALA 74 Ca 0.16 1.22 -0.17 0.00 0.00 0.00 0.00 51.96 53.17 3i20 s ALA 74 Cb -0.11 -3.79 -0.16 0.00 0.00 0.00 0.00 23.12 19.06 3i20 s ALA 74 CO 0.07 -1.42 -0.03 0.94 0.00 0.00 0.00 175.76 175.31 3i20 n GLN 75 N 6.94 0.59 -3.58 0.00 -0.06 0.13 -4.86 117.38 116.55 3i20 n GLN 75 Ca 0.18 0.41 -0.10 0.00 -2.00 0.00 0.00 57.00 55.49 3i20 n GLN 75 Cb 0.41 -1.63 -0.05 0.00 -4.06 0.00 0.00 30.24 24.91 3i20 n GLN 75 CO 0.00 0.00 0.00 0.34 -0.20 0.00 0.00 177.06 177.20 3i20 s ASP 76 N -7.12 -0.37 0.02 1.69 2.15 -0.93 -4.95 116.67 107.15 3i20 s ASP 76 Ca -0.33 0.40 0.04 0.00 0.43 0.00 0.00 52.55 53.09 3i20 s ASP 76 Cb 0.10 0.30 -0.02 0.00 -0.30 0.00 0.00 42.92 43.00 3i20 s ASP 76 CO 0.56 -0.35 -0.13 0.54 -0.17 0.00 0.00 175.17 175.62 3i20 s VAL 77 N -1.14 1.05 -0.41 1.11 0.11 -1.26 0.19 120.40 120.06 3i20 s VAL 77 Ca -0.02 -0.78 -0.13 0.00 -2.93 0.00 0.00 61.98 58.12 3i20 s VAL 77 Cb -0.00 -0.92 0.04 0.00 -1.53 0.00 0.00 36.38 33.96 3i20 s VAL 77 CO 0.01 0.13 0.29 -1.10 -3.33 0.00 0.00 175.10 171.11 3i20 s GLN 78 N -0.74 2.90 0.44 1.54 -0.21 0.45 -4.96 119.66 119.08 3i20 s GLN 78 Ca 0.03 -1.14 -0.09 0.00 0.02 0.00 0.00 55.36 54.19 3i20 s GLN 78 Cb -0.06 -3.92 -0.05 0.00 1.00 0.00 0.00 33.01 29.97 3i20 s GLN 78 CO 0.00 -0.81 0.78 1.03 -2.12 0.00 0.00 175.29 174.18 3i20 s ARG 79 N 1.62 3.69 0.55 2.91 0.52 -1.26 0.10 118.95 127.08 3i20 s ARG 79 Ca 0.04 0.39 -0.20 0.00 -0.52 0.00 0.00 55.73 55.43 3i20 s ARG 79 Cb -0.20 -2.37 -0.05 0.00 0.52 0.00 0.00 34.95 32.84 3i20 s ARG 79 CO 0.08 -0.11 1.21 -1.58 0.02 0.00 0.00 175.30 174.91 3i20 s HIS 80 N -2.53 2.51 0.30 -0.53 5.65 -0.31 -4.68 115.29 115.70 3i20 s HIS 80 Ca 0.50 1.50 0.05 0.00 0.25 0.00 0.00 55.06 57.37 3i20 s HIS 80 Cb -0.10 -3.48 0.72 0.00 -1.18 0.00 0.00 32.58 28.54 3i20 s HIS 80 CO 0.37 -2.08 1.78 -1.35 -0.65 0.00 0.00 174.74 172.81 3i20 h PRO 81 N 1.25 0.74 0.00 2.88 0.11 -1.97 -3.38 132.00 131.62 3i20 h PRO 81 Ca -0.50 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.56 3i20 h PRO 81 Cb 1.28 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3i20 h PRO 81 CO 0.57 0.49 0.00 2.48 -0.21 0.00 0.00 178.00 181.33 3i20 n TYR 82 N -4.77 0.00 -4.31 0.65 0.18 -1.26 -5.11 117.16 102.53 3i20 n TYR 82 Ca 0.23 0.00 -0.34 0.00 1.88 0.00 0.00 57.90 59.67 3i20 n TYR 82 Cb 0.56 0.00 -0.09 0.00 -0.38 0.00 0.00 39.34 39.44 3i20 n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 3i20 s LYS 83 N 0.00 2.89 -0.45 -3.48 1.02 -1.26 -4.98 119.74 113.48 3i20 s LYS 83 Ca 0.00 -0.51 -0.22 0.00 0.02 0.00 0.00 55.97 55.26 3i20 s LYS 83 Cb 0.00 -2.74 -0.21 0.00 -0.52 0.00 0.00 37.83 34.36 3i20 s LYS 83 CO 0.00 0.66 1.75 -0.35 -0.92 0.00 0.00 175.35 176.49 3i20 n PRO 84 N 1.71 0.91 -3.82 -1.68 -0.04 -1.26 -4.39 135.00 126.43 3i20 n PRO 84 Ca -0.16 -1.40 -0.10 0.00 -0.04 0.00 0.00 63.50 61.80 3i20 n PRO 84 Cb 0.53 -2.65 -0.06 0.00 -0.04 0.00 0.00 33.50 31.28 3i20 n PRO 84 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 3i20 s LYS 85 N 5.56 1.12 0.27 0.54 -2.85 -1.26 -5.08 119.74 118.04 3i20 s LYS 85 Ca 0.55 -0.95 0.01 0.00 -1.00 0.00 0.00 55.97 54.58 3i20 s LYS 85 Cb 0.13 0.42 -0.03 0.00 -2.06 0.00 0.00 37.83 36.29 3i20 s LYS 85 CO 0.18 -0.42 0.45 -0.51 0.10 0.00 0.00 175.35 175.14 3i20 s LEU 86 N -2.89 4.16 -0.00 2.77 1.43 -1.26 -1.17 118.68 121.73 3i20 s LEU 86 Ca 0.10 0.33 0.00 0.00 -1.03 0.00 0.00 54.13 53.52 3i20 s LEU 86 Cb 0.02 -3.14 -0.00 0.00 0.03 0.00 0.00 46.19 43.10 3i20 s LEU 86 CO -0.06 -0.16 -0.00 0.00 0.23 0.00 0.00 176.35 176.37 3i20 n GLN 87 N -1.34 0.32 -3.46 1.70 1.13 0.29 -4.67 117.38 111.35 3i20 n GLN 87 Ca -0.06 0.00 -0.11 0.00 -1.94 0.00 0.00 57.00 54.89 3i20 n GLN 87 Cb 0.56 -1.00 -0.02 0.00 0.11 0.00 0.00 30.24 29.88 3i20 n GLN 87 CO 0.00 0.00 0.00 -1.58 -1.44 0.00 0.00 177.06 174.04 3i20 s HIS 88 N -2.00 -0.49 -0.00 1.08 5.04 -1.04 -4.18 115.29 113.70 3i20 s HIS 88 Ca -0.00 0.36 0.00 0.00 -1.54 0.00 0.00 55.06 53.88 3i20 s HIS 88 Cb 0.00 0.54 -0.00 0.00 0.04 0.00 0.00 32.58 33.16 3i20 s HIS 88 CO 0.00 -0.73 -0.01 0.42 -2.34 0.00 0.00 174.74 172.08 3i20 s ILE 89 N -3.32 0.09 -0.22 0.89 1.01 -1.25 0.17 121.20 118.57 3i20 s ILE 89 Ca 0.01 -0.04 -0.11 0.00 0.00 0.00 0.00 60.65 60.51 3i20 s ILE 89 Cb -0.01 -0.08 -0.05 0.00 0.01 0.00 0.00 42.46 42.33 3i20 s ILE 89 CO -0.10 0.03 0.17 -1.81 0.00 0.00 0.00 174.94 173.23 3i20 s ASP 90 N -0.00 6.17 -0.14 3.58 1.11 0.52 -1.12 116.67 126.79 3i20 s ASP 90 Ca 0.00 0.18 -0.04 0.00 0.18 0.00 0.00 52.55 52.88 3i20 s ASP 90 Cb -0.01 -2.11 -0.03 0.00 1.07 0.00 0.00 42.92 41.84 3i20 s ASP 90 CO -0.00 0.09 -0.02 -0.36 1.18 0.00 0.00 175.17 176.05 3i20 s PHE 91 N 0.88 3.07 -0.30 4.23 0.40 0.50 0.22 117.98 126.98 3i20 s PHE 91 Ca 0.09 -0.16 -0.11 0.00 -0.60 0.00 0.00 56.93 56.14 3i20 s PHE 91 Cb -0.13 -1.94 -0.03 0.00 0.51 0.00 0.00 43.02 41.43 3i20 s PHE 91 CO 0.03 0.08 0.19 0.08 0.70 0.00 0.00 175.22 176.31 3i20 s VAL 92 N 0.12 5.13 -0.06 -0.44 1.01 -0.25 -0.80 120.40 125.11 3i20 s VAL 92 Ca 0.00 -0.07 -0.33 0.00 0.00 0.00 0.00 61.98 61.57 3i20 s VAL 92 Cb -0.13 -3.53 -0.11 0.00 0.00 0.00 0.00 36.38 32.60 3i20 s VAL 92 CO 0.02 0.14 1.90 -1.14 0.00 0.00 0.00 175.10 176.03 3i20 n ARG 93 N 5.06 2.33 0.00 2.72 0.63 0.46 -1.79 116.66 126.06 3i20 n ARG 93 Ca -0.14 0.85 0.00 0.00 -0.92 0.00 0.00 57.85 57.65 3i20 n ARG 93 Cb 0.51 -2.72 0.00 0.00 0.45 0.00 0.00 32.46 30.69 3i20 n ARG 93 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12