#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i55 n SER 2 N 0.00 3.12 -3.81 2.55 3.41 -1.26 -5.04 113.62 112.58 3i55 n SER 2 Ca 0.00 -0.04 -0.12 0.00 -0.26 0.00 0.00 58.87 58.45 3i55 n SER 2 Cb 0.00 0.71 -0.09 0.00 -0.26 0.00 0.00 64.21 64.57 3i55 n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3i55 s SER 3 N -1.33 -0.09 -0.54 4.04 1.04 -1.26 -5.08 113.70 110.48 3i55 s SER 3 Ca 0.00 -0.06 0.03 0.00 0.48 0.00 0.00 55.95 56.40 3i55 s SER 3 Cb 0.00 0.26 0.42 0.00 0.10 0.00 0.00 66.02 66.80 3i55 s SER 3 CO 0.00 -0.42 1.50 -3.20 0.98 0.00 0.00 173.24 172.10 3i55 n ASN 4 N 1.33 5.91 -4.89 7.02 5.15 -1.26 -4.86 115.26 123.66 3i55 n ASN 4 Ca -0.22 -3.77 -0.29 0.00 -0.60 0.00 0.00 54.58 49.70 3i55 n ASN 4 Cb 0.56 -0.66 -0.02 0.00 -0.53 0.00 0.00 39.78 39.12 3i55 n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3i55 s GLY 5 N -2.69 1.78 0.30 8.20 0.00 -1.26 -4.98 107.32 108.67 3i55 s GLY 5 Ca 0.52 -0.39 0.06 0.00 0.00 0.00 0.00 44.72 44.91 3i55 s GLY 5 CO -0.17 -0.23 1.70 -2.55 0.00 0.00 0.00 173.10 171.86 3i55 h PRO 6 N 1.03 0.43 -0.30 2.90 0.11 -2.05 -0.51 132.00 133.60 3i55 h PRO 6 Ca -0.47 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3i55 h PRO 6 Cb 1.19 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3i55 h PRO 6 CO 0.64 0.28 0.00 1.28 -0.21 0.00 0.00 178.00 179.99 3i55 n LEU 7 N -5.00 1.64 -4.67 2.35 4.77 -1.26 -4.73 117.00 110.10 3i55 n LEU 7 Ca 0.24 -0.82 -0.49 0.00 -0.03 0.00 0.00 56.01 54.91 3i55 n LEU 7 Cb 0.70 -0.20 -0.05 0.00 -2.33 0.00 0.00 43.42 41.54 3i55 n LEU 7 CO 0.13 0.41 1.28 1.21 -1.33 0.00 0.00 177.39 179.10 3i55 n GLU 8 N 0.39 1.89 -3.45 3.23 0.00 -0.20 -1.48 120.64 121.02 3i55 n GLU 8 Ca 0.11 0.69 -0.25 0.00 0.00 0.00 0.00 57.16 57.70 3i55 n GLU 8 Cb 0.26 -2.46 0.03 0.00 0.00 0.00 0.00 31.44 29.28 3i55 n GLU 8 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 3i55 n GLY 9 N 3.77 -0.51 1.04 8.31 0.00 -1.26 -4.89 105.19 111.64 3i55 n GLY 9 Ca 0.21 0.16 -0.02 0.00 0.00 0.00 0.00 46.02 46.37 3i55 n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3i55 n THR 10 N -4.54 2.48 -0.02 2.61 -2.24 -0.55 -4.68 114.28 107.35 3i55 n THR 10 Ca -0.03 -2.90 -0.11 0.00 -2.27 0.00 0.00 64.05 58.74 3i55 n THR 10 Cb 0.57 -0.30 -0.06 0.00 -2.10 0.00 0.00 70.33 68.43 3i55 n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 3i55 h ARG 11 N 1.00 0.16 0.45 -0.78 2.43 -1.90 -2.64 114.38 113.10 3i55 h ARG 11 Ca 0.17 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.29 3i55 h ARG 11 Cb 1.50 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 31.02 3i55 h ARG 11 CO 0.30 0.24 -0.22 0.78 -1.51 0.00 0.00 179.97 179.56 3i55 h GLY 12 N 0.04 -0.63 2.00 2.80 0.00 -1.96 -3.29 103.07 102.03 3i55 h GLY 12 Ca 0.04 0.23 -0.06 0.00 0.00 0.00 0.00 47.33 47.54 3i55 h GLY 12 CO -0.00 -0.23 -0.30 0.07 0.00 0.00 0.00 176.54 176.07 3i55 h LYS 13 N -0.77 0.00 -2.40 4.80 2.10 -1.89 -3.30 116.57 115.10 3i55 h LYS 13 Ca -0.06 0.00 -0.72 0.00 -2.00 0.00 0.00 60.65 57.87 3i55 h LYS 13 Cb 0.54 0.00 -0.34 0.00 -0.90 0.00 0.00 32.23 31.53 3i55 h LYS 13 CO 0.10 0.30 0.25 1.28 -2.00 0.00 0.00 179.45 179.39 3i55 n LEU 14 N -3.93 5.77 -3.64 7.07 4.77 -0.99 -4.88 117.00 121.17 3i55 n LEU 14 Ca -0.02 -5.44 -0.09 0.00 -0.03 0.00 0.00 56.01 50.43 3i55 n LEU 14 Cb 0.37 -0.94 -0.07 0.00 -2.33 0.00 0.00 43.42 40.45 3i55 n LEU 14 CO 0.36 2.05 0.60 -0.75 -1.33 0.00 0.00 177.39 178.32 3i55 s LYS 15 N -3.44 0.60 0.37 3.23 2.20 -1.25 -4.89 119.74 116.57 3i55 s LYS 15 Ca 0.40 0.79 -0.16 0.00 -0.36 0.00 0.00 55.97 56.65 3i55 s LYS 15 Cb 0.17 0.25 -0.09 0.00 -1.51 0.00 0.00 37.83 36.66 3i55 s LYS 15 CO -0.06 -0.08 0.80 -0.80 -0.36 0.00 0.00 175.35 174.85 3i55 s ASN 16 N 0.60 6.75 0.43 1.43 0.02 -1.26 -4.91 114.94 118.00 3i55 s ASN 16 Ca -0.01 1.36 -0.23 0.00 -1.02 0.00 0.00 52.86 52.96 3i55 s ASN 16 Cb -0.05 -2.41 -0.08 0.00 0.02 0.00 0.00 41.25 38.73 3i55 s ASN 16 CO -0.07 -0.30 1.10 -0.54 0.02 0.00 0.00 177.10 177.31 3i55 s LYS 17 N -3.25 3.96 0.04 -0.60 3.01 -1.26 -4.86 119.74 116.78 3i55 s LYS 17 Ca 0.56 1.63 -0.08 0.00 -1.01 0.00 0.00 55.97 57.07 3i55 s LYS 17 Cb -0.10 -2.46 -0.02 0.00 -1.01 0.00 0.00 37.83 34.25 3i55 s LYS 17 CO 0.20 -0.35 0.60 -2.30 0.51 0.00 0.00 175.35 174.01 3i55 n PRO 18 N -0.31 -0.11 0.00 -1.68 -0.02 -1.26 0.48 135.00 132.10 3i55 n PRO 18 Ca 0.06 0.59 0.03 0.00 -2.02 0.00 0.00 63.50 62.17 3i55 n PRO 18 Cb 0.49 -0.88 0.20 0.00 -0.02 0.00 0.00 33.50 33.29 3i55 n PRO 18 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3i55 n ARG 19 N -3.56 0.25 -0.23 -0.52 1.74 -1.26 -1.38 116.66 111.70 3i55 n ARG 19 Ca 0.00 0.00 0.06 0.00 -0.77 0.00 0.00 57.85 57.15 3i55 n ARG 19 Cb 0.06 -1.41 0.17 0.00 -1.02 0.00 0.00 32.46 30.26 3i55 n ARG 19 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3i55 n ASP 20 N -0.91 3.08 -3.54 0.55 8.00 0.18 -5.03 116.55 118.87 3i55 n ASP 20 Ca 0.05 -2.39 -0.30 0.00 0.71 0.00 0.00 54.79 52.85 3i55 n ASP 20 Cb 0.02 -0.32 0.29 0.00 -0.02 0.00 0.00 41.12 41.09 3i55 n ASP 20 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 3i55 s ARG 21 N -1.70 -2.76 0.34 -1.24 3.52 -0.48 -4.79 118.95 111.85 3i55 s ARG 21 Ca 0.27 0.20 0.00 0.00 -0.13 0.00 0.00 55.73 56.07 3i55 s ARG 21 Cb 0.19 -1.39 0.00 0.00 -1.56 0.00 0.00 34.95 32.18 3i55 s ARG 21 CO 0.11 -4.78 0.00 0.41 -0.81 0.00 0.00 175.30 170.23 3i55 n GLY 22 N 1.31 -1.85 3.01 8.12 0.00 -1.26 -4.87 105.19 109.64 3i55 n GLY 22 Ca 0.12 -0.83 -0.37 0.00 0.00 0.00 0.00 46.02 44.93 3i55 n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3i55 n THR 23 N -3.66 0.35 -4.07 2.61 -1.04 -1.26 -4.83 114.28 102.39 3i55 n THR 23 Ca -0.02 -0.46 -0.22 0.00 -2.04 0.00 0.00 64.05 61.31 3i55 n THR 23 Cb 0.64 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 69.11 3i55 n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 3i55 s SER 24 N -0.92 5.77 0.55 8.00 0.01 -1.26 -5.09 113.70 120.76 3i55 s SER 24 Ca 0.54 -0.13 -0.21 0.00 1.31 0.00 0.00 55.95 57.46 3i55 s SER 24 Cb -0.53 -1.55 -0.05 0.00 0.21 0.00 0.00 66.02 64.09 3i55 s SER 24 CO 0.59 -0.03 1.17 -2.65 0.41 0.00 0.00 173.24 172.73 3i55 n PRO 25 N -1.09 1.33 0.13 12.44 -0.02 -1.26 -4.94 135.00 141.60 3i55 n PRO 25 Ca -0.08 0.50 0.06 0.00 -2.02 0.00 0.00 63.50 61.96 3i55 n PRO 25 Cb 0.57 -2.36 0.03 0.00 -0.02 0.00 0.00 33.50 31.73 3i55 n PRO 25 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3i55 h PRO 26 N 1.06 0.00 -1.04 0.52 0.11 -1.99 -3.36 132.00 127.30 3i55 h PRO 26 Ca -0.49 0.00 0.29 0.00 0.11 0.00 0.00 66.00 65.91 3i55 h PRO 26 Cb 1.33 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.32 3i55 h PRO 26 CO 0.55 0.22 0.63 0.37 -0.21 0.00 0.00 178.00 179.56 3i55 h GLN 27 N 0.00 0.41 -0.01 1.05 5.75 -1.99 -0.11 115.11 120.21 3i55 h GLN 27 Ca -0.04 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.44 3i55 h GLN 27 Cb 1.24 -0.09 0.00 0.00 1.07 0.00 0.00 27.48 29.70 3i55 h GLN 27 CO 0.03 0.27 -0.38 2.89 -2.65 0.00 0.00 178.83 178.99 3i55 n ARG 28 N -4.83 1.09 0.00 1.69 1.85 -1.26 -2.83 116.66 112.37 3i55 n ARG 28 Ca 0.29 -0.82 0.13 0.00 -1.00 0.00 0.00 57.85 56.45 3i55 n ARG 28 Cb 0.90 -1.48 0.37 0.00 -1.05 0.00 0.00 32.46 31.20 3i55 n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3i55 n ALA 29 N -0.24 2.88 -0.00 2.89 0.00 -0.08 -2.99 120.51 122.97 3i55 n ALA 29 Ca 0.11 -0.47 0.00 0.00 0.00 0.00 0.00 53.44 53.08 3i55 n ALA 29 Cb 0.42 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.79 3i55 n ALA 29 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 3i55 n VAL 30 N -0.10 0.00 -1.51 0.00 0.24 -1.03 -4.45 118.33 111.48 3i55 n VAL 30 Ca 0.15 -0.46 -0.53 0.00 -2.04 0.00 0.00 64.34 61.46 3i55 n VAL 30 Cb 0.39 1.00 -0.06 0.00 -1.47 0.00 0.00 33.84 33.70 3i55 n VAL 30 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 3i55 n GLU 31 N -0.89 0.47 -3.79 7.34 4.07 -1.13 -4.93 120.64 121.79 3i55 n GLU 31 Ca 0.00 0.17 -0.36 0.00 -0.06 0.00 0.00 57.16 56.91 3i55 n GLU 31 Cb 0.00 -1.58 -0.11 0.00 -0.06 0.00 0.00 31.44 29.69 3i55 n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 3i55 s GLU 32 N -0.27 3.83 0.22 5.31 0.41 -1.26 -4.83 118.70 122.12 3i55 s GLU 32 Ca 0.79 -0.39 0.06 0.00 -0.41 0.00 0.00 54.97 55.02 3i55 s GLU 32 Cb -1.04 -3.38 -0.04 0.00 -1.78 0.00 0.00 34.13 27.89 3i55 s GLU 32 CO 0.54 -0.05 0.20 -0.06 -0.49 0.00 0.00 175.26 175.40 3i55 s PHE 33 N 1.28 3.17 -0.09 1.61 0.40 -1.26 -5.12 117.98 117.97 3i55 s PHE 33 Ca 0.06 -0.07 0.00 0.00 -0.60 0.00 0.00 56.93 56.32 3i55 s PHE 33 Cb -0.15 -1.46 -0.03 0.00 0.51 0.00 0.00 43.02 41.90 3i55 s PHE 33 CO 0.05 0.51 -0.08 -0.51 0.70 0.00 0.00 175.22 175.89 3i55 s ASP 34 N -3.62 4.54 0.06 1.36 1.01 -1.26 -5.05 116.67 113.70 3i55 s ASP 34 Ca 0.32 -0.09 -0.37 0.00 0.71 0.00 0.00 52.55 53.12 3i55 s ASP 34 Cb -0.09 -1.30 -0.18 0.00 1.01 0.00 0.00 42.92 42.36 3i55 s ASP 34 CO 0.25 0.30 1.11 0.47 0.21 0.00 0.00 175.17 177.52 3i55 n ASP 35 N 2.62 0.50 0.00 0.27 9.92 -1.26 -0.43 116.55 128.18 3i55 n ASP 35 Ca -0.18 1.14 0.00 0.00 -0.53 0.00 0.00 54.79 55.23 3i55 n ASP 35 Cb 0.53 -1.03 0.00 0.00 -0.64 0.00 0.00 41.12 39.98 3i55 n ASP 35 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3i55 n GLY 36 N 1.88 3.10 3.74 0.44 0.00 0.76 -4.98 105.19 110.14 3i55 n GLY 36 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 3i55 n GLY 36 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3i55 n GLU 37 N -0.51 2.58 -2.96 1.61 1.02 0.43 -4.50 120.64 118.31 3i55 n GLU 37 Ca 0.00 0.91 -0.40 0.00 -0.02 0.00 0.00 57.16 57.65 3i55 n GLU 37 Cb 0.00 -2.65 -0.05 0.00 -0.02 0.00 0.00 31.44 28.72 3i55 n GLU 37 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3i55 s LYS 38 N -1.20 4.53 0.03 3.49 -0.14 -1.26 -0.84 119.74 124.36 3i55 s LYS 38 Ca 0.60 1.12 0.01 0.00 -1.36 0.00 0.00 55.97 56.34 3i55 s LYS 38 Cb -0.51 -3.34 -0.02 0.00 -1.68 0.00 0.00 37.83 32.27 3i55 s LYS 38 CO 0.55 0.34 -0.05 0.14 -0.76 0.00 0.00 175.35 175.57 3i55 s VAL 39 N -0.27 0.26 -0.22 3.17 -7.23 0.59 -1.69 120.40 115.01 3i55 s VAL 39 Ca 0.39 -1.02 -0.13 0.00 -1.81 0.00 0.00 61.98 59.41 3i55 s VAL 39 Cb -0.21 -0.45 -0.04 0.00 0.56 0.00 0.00 36.38 36.24 3i55 s VAL 39 CO 0.24 -0.49 0.27 -1.00 -0.31 0.00 0.00 175.10 173.82 3i55 s HIS 40 N -1.56 3.34 -0.13 2.82 3.76 -0.08 0.05 115.29 123.48 3i55 s HIS 40 Ca -0.13 0.40 -0.24 0.00 -0.15 0.00 0.00 55.06 54.95 3i55 s HIS 40 Cb -0.09 -2.39 -0.03 0.00 1.11 0.00 0.00 32.58 31.18 3i55 s HIS 40 CO -0.01 0.02 0.73 -0.51 -0.85 0.00 0.00 174.74 174.12 3i55 s LEU 41 N 1.21 4.23 -0.27 0.89 1.02 0.40 -2.55 118.68 123.61 3i55 s LEU 41 Ca 0.13 1.11 -0.11 0.00 0.02 0.00 0.00 54.13 55.28 3i55 s LEU 41 Cb -0.14 -3.10 0.11 0.00 0.02 0.00 0.00 46.19 43.08 3i55 s LEU 41 CO 0.06 -0.25 0.61 -0.75 0.02 0.00 0.00 176.35 176.04 3i55 s LYS 42 N 1.52 0.55 0.38 1.70 2.47 -1.08 -0.55 119.74 124.74 3i55 s LYS 42 Ca 0.36 1.31 -0.24 0.00 -1.56 0.00 0.00 55.97 55.83 3i55 s LYS 42 Cb -0.17 0.59 -0.09 0.00 -1.46 0.00 0.00 37.83 36.70 3i55 s LYS 42 CO 0.14 -0.20 1.03 0.42 0.16 0.00 0.00 175.35 176.91 3i55 s ILE 43 N 2.51 3.84 -0.41 5.43 1.01 -1.26 -4.33 121.20 127.98 3i55 s ILE 43 Ca -0.06 1.43 -0.17 0.00 0.00 0.00 0.00 60.65 61.84 3i55 s ILE 43 Cb -0.10 -3.74 0.02 0.00 0.01 0.00 0.00 42.46 38.64 3i55 s ILE 43 CO -0.18 0.02 0.42 -0.62 0.00 0.00 0.00 174.94 174.58 3i55 s ASP 44 N -1.59 6.18 0.31 3.58 -1.08 -1.26 -4.95 116.67 117.88 3i55 s ASP 44 Ca 0.56 -0.66 0.07 0.00 -0.52 0.00 0.00 52.55 52.00 3i55 s ASP 44 Cb -0.21 -2.21 0.77 0.00 -1.46 0.00 0.00 42.92 39.81 3i55 s ASP 44 CO 0.26 -0.55 1.79 -0.65 0.52 0.00 0.00 175.17 176.54 3i55 h PRO 45 N 8.70 0.71 0.00 4.34 0.11 -1.91 0.01 132.00 143.96 3i55 h PRO 45 Ca -0.27 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.79 3i55 h PRO 45 Cb 1.11 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 32.06 3i55 h PRO 45 CO 0.78 0.47 -0.07 0.77 -0.21 0.00 0.00 178.00 179.74 3i55 h SER 46 N 0.74 0.00 -3.04 -2.05 0.02 -1.91 -3.43 113.55 103.89 3i55 h SER 46 Ca 0.57 0.00 -0.61 0.00 -0.84 0.00 0.00 61.79 60.90 3i55 h SER 46 Cb 0.92 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.39 3i55 h SER 46 CO -0.36 0.07 -0.27 -0.69 -1.14 0.00 0.00 176.83 174.44 3i55 s VAL 47 N -4.15 5.19 -0.27 2.27 1.01 -0.01 -4.79 120.40 119.65 3i55 s VAL 47 Ca -0.03 0.67 -0.10 0.00 0.00 0.00 0.00 61.98 62.53 3i55 s VAL 47 Cb 0.13 -3.65 -0.14 0.00 0.00 0.00 0.00 36.38 32.72 3i55 s VAL 47 CO 0.54 0.52 -0.30 -2.65 0.00 0.00 0.00 175.10 173.22 3i55 n PRO 48 N 2.39 0.61 -3.43 2.72 -0.02 -1.26 -4.74 135.00 131.26 3i55 n PRO 48 Ca -0.14 0.24 -0.34 0.00 -2.02 0.00 0.00 63.50 61.24 3i55 n PRO 48 Cb 0.53 -1.51 -0.05 0.00 -0.02 0.00 0.00 33.50 32.44 3i55 n PRO 48 CO 0.00 0.00 0.00 -0.80 1.98 0.00 0.00 175.50 176.68 3i55 s ASN 49 N -7.22 6.71 0.00 2.55 0.01 -1.26 -4.37 114.94 111.36 3i55 s ASN 49 Ca -0.37 0.95 0.00 0.00 -0.71 0.00 0.00 52.86 52.72 3i55 s ASN 49 Cb 0.13 -2.24 0.00 0.00 0.41 0.00 0.00 41.25 39.55 3i55 s ASN 49 CO 0.53 0.05 0.00 0.61 -1.51 0.00 0.00 177.10 176.78 3i55 n GLY 50 N 0.46 1.11 3.86 0.66 0.00 -1.26 -4.91 105.19 105.12 3i55 n GLY 50 Ca -0.04 -0.45 -0.37 0.00 0.00 0.00 0.00 46.02 45.16 3i55 n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i55 s ARG 51 N -2.16 3.63 0.55 1.61 0.52 -1.26 -2.90 118.95 118.94 3i55 s ARG 51 Ca 0.00 0.08 0.03 0.00 -0.52 0.00 0.00 55.73 55.31 3i55 s ARG 51 Cb 0.00 -3.18 0.04 0.00 0.52 0.00 0.00 34.95 32.33 3i55 s ARG 51 CO 0.00 0.73 0.77 -0.59 0.02 0.00 0.00 175.30 176.23 3i55 s PHE 52 N -1.09 2.63 -0.03 -0.53 -0.12 -1.26 -4.97 117.98 112.61 3i55 s PHE 52 Ca 0.20 -0.14 -0.30 0.00 -0.05 0.00 0.00 56.93 56.64 3i55 s PHE 52 Cb -0.14 -2.69 -0.07 0.00 -0.63 0.00 0.00 43.02 39.49 3i55 s PHE 52 CO 0.09 -0.92 1.83 -1.58 -0.05 0.00 0.00 175.22 174.59 3i55 s HIS 53 N -2.74 1.61 0.21 3.49 5.65 -1.26 -4.85 115.29 117.41 3i55 s HIS 53 Ca 0.58 -0.09 0.07 0.00 0.25 0.00 0.00 55.06 55.88 3i55 s HIS 53 Cb -0.09 -4.08 0.64 0.00 -1.18 0.00 0.00 32.58 27.87 3i55 s HIS 53 CO 0.38 -4.64 0.94 -2.30 -0.65 0.00 0.00 174.74 168.48 3i55 n PRO 54 N 7.42 -0.04 0.20 2.88 -0.02 -1.26 -0.01 135.00 144.17 3i55 n PRO 54 Ca 0.19 0.86 0.06 0.00 -2.02 0.00 0.00 63.50 62.59 3i55 n PRO 54 Cb 0.42 -1.46 0.32 0.00 -0.02 0.00 0.00 33.50 32.76 3i55 n PRO 54 CO 0.00 0.00 0.00 -0.09 1.98 0.00 0.00 175.50 177.39 3i55 h ARG 55 N 0.00 0.00 -0.62 -0.52 2.43 -1.88 0.44 114.38 114.23 3i55 h ARG 55 Ca 0.44 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.61 3i55 h ARG 55 Cb 1.07 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.62 3i55 h ARG 55 CO -0.51 0.00 0.00 1.19 -1.51 0.00 0.00 179.97 179.14 3i55 n PHE 56 N -2.14 0.82 -1.99 2.20 3.72 0.99 -4.97 117.46 116.08 3i55 n PHE 56 Ca -0.01 -0.43 -0.41 0.00 -0.05 0.00 0.00 57.45 56.55 3i55 n PHE 56 Cb 0.47 -0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.99 3i55 n PHE 56 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3i55 s ASP 57 N -1.12 6.61 0.00 4.37 1.11 0.14 -2.45 116.67 125.33 3i55 s ASP 57 Ca 0.44 2.76 0.00 0.00 0.18 0.00 0.00 52.55 55.94 3i55 s ASP 57 Cb 0.24 -2.64 0.00 0.00 1.07 0.00 0.00 42.92 41.59 3i55 s ASP 57 CO 0.32 -0.70 0.00 0.61 1.18 0.00 0.00 175.17 176.58 3i55 n GLY 58 N 1.49 1.82 3.77 0.21 0.00 0.29 -5.01 105.19 107.75 3i55 n GLY 58 Ca 0.04 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.68 3i55 n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3i55 s GLN 59 N -0.86 3.91 -0.32 1.61 -1.52 -1.03 -4.80 119.66 116.67 3i55 s GLN 59 Ca 0.00 1.80 -0.02 0.00 -1.95 0.00 0.00 55.36 55.19 3i55 s GLN 59 Cb 0.00 -2.54 0.06 0.00 -0.22 0.00 0.00 33.01 30.31 3i55 s GLN 59 CO 0.00 -0.43 0.03 0.99 -0.25 0.00 0.00 175.29 175.63 3i55 s THR 60 N -1.49 2.98 0.44 -0.19 2.01 -1.26 -0.46 115.64 117.68 3i55 s THR 60 Ca 0.60 -1.54 0.05 0.00 0.31 0.00 0.00 61.69 61.12 3i55 s THR 60 Cb -0.29 -2.79 0.05 0.00 0.01 0.00 0.00 72.50 69.48 3i55 s THR 60 CO 0.36 -0.22 0.44 0.61 -0.69 0.00 0.00 174.62 175.13 3i55 n GLY 61 N 4.60 2.48 2.96 4.40 0.00 0.11 -4.86 105.19 114.88 3i55 n GLY 61 Ca -0.11 -2.25 -0.31 0.00 0.00 0.00 0.00 46.02 43.36 3i55 n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i55 s THR 62 N -2.04 1.62 -0.27 2.61 2.01 -0.47 -0.30 115.64 118.80 3i55 s THR 62 Ca 0.34 -1.29 -0.34 0.00 0.31 0.00 0.00 61.69 60.71 3i55 s THR 62 Cb -0.03 -1.87 -0.11 0.00 0.01 0.00 0.00 72.50 70.51 3i55 s THR 62 CO 0.21 -0.09 2.10 0.52 -0.69 0.00 0.00 174.62 176.66 3i55 n VAL 63 N 4.63 0.31 -2.52 3.82 0.31 -0.02 -2.05 118.33 122.82 3i55 n VAL 63 Ca -0.12 -0.24 -0.29 0.00 -0.01 0.00 0.00 64.34 63.67 3i55 n VAL 63 Cb 0.44 -1.81 -0.00 0.00 -0.91 0.00 0.00 33.84 31.55 3i55 n VAL 63 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3i55 n GLU 64 N 7.74 3.39 0.00 5.55 -0.58 -0.82 0.27 120.64 136.20 3i55 n GLU 64 Ca 0.34 -4.48 0.00 0.00 -0.42 0.00 0.00 57.16 52.61 3i55 n GLU 64 Cb 0.27 -2.26 0.00 0.00 -0.57 0.00 0.00 31.44 28.88 3i55 n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3i55 n GLY 65 N -0.42 1.57 3.20 0.62 0.00 -1.26 -4.85 105.19 104.04 3i55 n GLY 65 Ca 0.39 -1.99 -0.13 0.00 0.00 0.00 0.00 46.02 44.29 3i55 n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i55 s LYS 66 N -2.17 0.91 -0.23 1.61 -2.85 -1.26 -0.76 119.74 114.99 3i55 s LYS 66 Ca 0.00 -1.31 0.01 0.00 -1.00 0.00 0.00 55.97 53.67 3i55 s LYS 66 Cb 0.00 -0.46 0.04 0.00 -2.06 0.00 0.00 37.83 35.35 3i55 s LYS 66 CO 0.00 0.05 -0.13 -1.14 0.10 0.00 0.00 175.35 174.23 3i55 s GLN 67 N -3.43 2.60 5.21 1.78 0.74 0.54 -4.85 119.66 122.26 3i55 s GLN 67 Ca 0.11 -1.11 0.00 0.00 0.05 0.00 0.00 55.36 54.41 3i55 s GLN 67 Cb 0.01 -2.81 0.00 0.00 1.10 0.00 0.00 33.01 31.32 3i55 s GLN 67 CO -0.01 -0.42 0.00 0.41 -0.55 0.00 0.00 175.29 174.72 3i55 n GLY 68 N 4.54 1.86 0.09 2.59 0.00 -1.26 -1.87 105.19 111.14 3i55 n GLY 68 Ca -0.17 -0.60 0.12 0.00 0.00 0.00 0.00 46.02 45.37 3i55 n GLY 68 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3i55 h ASP 69 N 9.15 0.00 -4.36 1.61 3.32 -2.00 -3.46 116.42 120.69 3i55 h ASP 69 Ca 0.00 -0.13 -0.51 0.00 0.02 0.00 0.00 57.03 56.41 3i55 h ASP 69 Cb 0.00 0.00 0.07 0.00 0.22 0.00 0.00 39.33 39.62 3i55 h ASP 69 CO 0.00 0.07 0.41 0.00 -1.72 0.00 0.00 179.24 177.99 3i55 s ALA 70 N -3.22 2.97 0.23 3.45 0.00 -0.78 -4.78 121.76 119.63 3i55 s ALA 70 Ca 0.05 -0.05 0.05 0.00 0.00 0.00 0.00 51.96 52.01 3i55 s ALA 70 Cb 0.12 -3.11 -0.03 0.00 0.00 0.00 0.00 23.12 20.10 3i55 s ALA 70 CO 0.73 -0.85 0.31 0.71 0.00 0.00 0.00 175.76 176.66 3i55 s TYR 71 N -3.15 3.38 -0.61 0.00 1.51 0.26 -0.34 117.35 118.40 3i55 s TYR 71 Ca 0.56 -0.02 0.02 0.00 -1.01 0.00 0.00 57.07 56.61 3i55 s TYR 71 Cb -0.12 -1.55 0.15 0.00 -0.11 0.00 0.00 41.96 40.34 3i55 s TYR 71 CO 0.54 0.47 0.39 0.15 -1.11 0.00 0.00 175.55 175.99 3i55 s LYS 72 N -3.85 2.34 0.15 -0.62 1.02 0.06 -0.81 119.74 118.03 3i55 s LYS 72 Ca 0.34 -2.77 -0.24 0.00 0.02 0.00 0.00 55.97 53.31 3i55 s LYS 72 Cb -0.09 -3.51 -0.08 0.00 -0.52 0.00 0.00 37.83 33.63 3i55 s LYS 72 CO 0.28 -1.17 0.73 0.08 -0.92 0.00 0.00 175.35 174.35 3i55 s VAL 73 N -0.51 4.45 -0.20 3.17 1.01 0.58 -1.93 120.40 126.96 3i55 s VAL 73 Ca 0.19 1.59 -0.09 0.00 0.00 0.00 0.00 61.98 63.67 3i55 s VAL 73 Cb -0.19 -4.08 -0.05 0.00 0.00 0.00 0.00 36.38 32.06 3i55 s VAL 73 CO -0.05 0.52 0.12 -1.81 0.00 0.00 0.00 175.10 173.88 3i55 s ASP 74 N -1.16 6.07 0.31 3.32 1.11 -0.87 -0.51 116.67 124.94 3i55 s ASP 74 Ca 0.35 0.19 0.04 0.00 0.18 0.00 0.00 52.55 53.30 3i55 s ASP 74 Cb -0.22 -2.06 -0.04 0.00 1.07 0.00 0.00 42.92 41.67 3i55 s ASP 74 CO 0.25 0.17 0.17 0.27 1.18 0.00 0.00 175.17 177.21 3i55 s ILE 75 N 0.40 0.27 -0.27 0.77 -5.25 -0.84 -1.37 121.20 114.91 3i55 s ILE 75 Ca 0.07 -2.00 -0.01 0.00 -0.99 0.00 0.00 60.65 57.72 3i55 s ILE 75 Cb -0.11 -2.50 0.08 0.00 2.95 0.00 0.00 42.46 42.88 3i55 s ILE 75 CO -0.01 0.00 0.06 -0.69 -1.79 0.00 0.00 174.94 172.51 3i55 s VAL 76 N -3.60 0.92 -0.24 8.37 1.01 -1.26 -1.54 120.40 124.06 3i55 s VAL 76 Ca 0.36 -1.19 -0.29 0.00 0.00 0.00 0.00 61.98 60.86 3i55 s VAL 76 Cb 0.05 -1.56 0.01 0.00 0.00 0.00 0.00 36.38 34.87 3i55 s VAL 76 CO 0.18 -0.47 1.11 -0.62 0.00 0.00 0.00 175.10 175.30 3i55 s ASP 77 N 1.62 7.01 0.31 3.32 -1.08 0.77 -4.71 116.67 123.91 3i55 s ASP 77 Ca 0.05 1.38 0.00 0.00 -0.52 0.00 0.00 52.55 53.46 3i55 s ASP 77 Cb -0.17 -2.54 0.00 0.00 -1.46 0.00 0.00 42.92 38.75 3i55 s ASP 77 CO -0.18 -0.75 0.00 0.61 0.52 0.00 0.00 175.17 175.37 3i55 n GLY 78 N 3.54 0.41 0.00 2.66 0.00 -1.26 0.60 105.19 111.15 3i55 n GLY 78 Ca 0.13 0.60 0.00 0.00 0.00 0.00 0.00 46.02 46.75 3i55 n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i55 n GLY 79 N 0.00 0.47 3.74 -0.02 0.00 -1.26 -5.02 105.19 103.10 3i55 n GLY 79 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 3i55 n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i55 s LYS 80 N -1.43 4.37 0.14 1.61 2.20 0.20 -5.05 119.74 121.77 3i55 s LYS 80 Ca 0.00 0.72 -0.24 0.00 -0.36 0.00 0.00 55.97 56.09 3i55 s LYS 80 Cb 0.00 -3.40 -0.08 0.00 -1.51 0.00 0.00 37.83 32.84 3i55 s LYS 80 CO 0.00 0.21 0.73 -1.21 -0.36 0.00 0.00 175.35 174.72 3i55 s GLU 81 N 0.36 4.49 0.03 4.03 2.02 -1.26 -0.16 118.70 128.20 3i55 s GLU 81 Ca 0.32 1.06 -0.00 0.00 0.02 0.00 0.00 54.97 56.37 3i55 s GLU 81 Cb -0.17 -3.26 -0.02 0.00 0.10 0.00 0.00 34.13 30.77 3i55 s GLU 81 CO 0.16 0.57 -0.03 0.15 0.02 0.00 0.00 175.26 176.12 3i55 s LYS 82 N -1.06 0.38 -0.35 1.61 1.02 -0.59 -4.92 119.74 115.82 3i55 s LYS 82 Ca 0.34 -0.74 -0.08 0.00 0.02 0.00 0.00 55.97 55.51 3i55 s LYS 82 Cb -0.22 0.10 0.04 0.00 -0.52 0.00 0.00 37.83 37.23 3i55 s LYS 82 CO 0.25 -0.06 0.14 0.99 -0.92 0.00 0.00 175.35 175.75 3i55 s THR 83 N -1.95 4.05 -0.17 2.17 2.01 -1.26 -1.98 115.64 118.51 3i55 s THR 83 Ca -0.11 -1.06 -0.14 0.00 0.31 0.00 0.00 61.69 60.69 3i55 s THR 83 Cb -0.06 -3.29 -0.05 0.00 0.01 0.00 0.00 72.50 69.11 3i55 s THR 83 CO -0.03 -0.21 0.31 -0.63 -0.69 0.00 0.00 174.62 173.37 3i55 s ILE 84 N 1.45 5.29 -0.44 1.82 1.01 0.34 -4.93 121.20 125.74 3i55 s ILE 84 Ca -0.00 0.56 -0.19 0.00 0.00 0.00 0.00 60.65 61.01 3i55 s ILE 84 Cb -0.20 -3.65 0.03 0.00 0.01 0.00 0.00 42.46 38.66 3i55 s ILE 84 CO 0.04 0.36 0.56 -0.63 0.00 0.00 0.00 174.94 175.27 3i55 s ILE 85 N 0.68 4.93 0.05 2.92 1.01 -1.26 -0.31 121.20 129.22 3i55 s ILE 85 Ca 0.17 -0.13 0.02 0.00 0.00 0.00 0.00 60.65 60.71 3i55 s ILE 85 Cb -0.13 -4.15 -0.03 0.00 0.01 0.00 0.00 42.46 38.15 3i55 s ILE 85 CO 0.05 -0.56 -0.07 0.54 0.00 0.00 0.00 174.94 174.90 3i55 s VAL 86 N 2.54 0.53 0.11 2.92 0.11 0.01 -4.53 120.40 122.09 3i55 s VAL 86 Ca 0.18 -1.26 -0.04 0.00 -2.93 0.00 0.00 61.98 57.92 3i55 s VAL 86 Cb -0.16 -0.83 -0.05 0.00 -1.53 0.00 0.00 36.38 33.81 3i55 s VAL 86 CO 0.16 -0.51 0.33 0.42 -3.33 0.00 0.00 175.10 172.17 3i55 s THR 87 N -1.92 5.23 0.36 5.04 -4.23 -1.14 0.90 115.64 119.87 3i55 s THR 87 Ca -0.05 -0.02 0.17 0.00 -1.18 0.00 0.00 61.69 60.61 3i55 s THR 87 Cb -0.06 -3.62 0.35 0.00 1.34 0.00 0.00 72.50 70.51 3i55 s THR 87 CO -0.01 0.11 1.60 0.00 -0.54 0.00 0.00 174.62 175.79 3i55 h ALA 88 N 3.06 2.02 -0.66 3.99 0.00 -1.84 0.88 119.26 126.72 3i55 h ALA 88 Ca -0.46 0.25 0.19 0.00 0.00 0.00 0.00 54.91 54.89 3i55 h ALA 88 Cb 1.17 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 19.23 3i55 h ALA 88 CO 0.72 -0.81 0.85 0.00 0.00 0.00 0.00 179.25 180.01 3i55 h ALA 89 N 1.95 2.46 -0.31 0.00 0.00 -1.75 0.51 119.26 122.13 3i55 h ALA 89 Ca 0.79 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 55.53 3i55 h ALA 89 Cb 1.99 0.05 -0.09 0.00 0.00 0.00 0.00 17.79 19.74 3i55 h ALA 89 CO -0.73 -1.19 -0.11 0.72 0.00 0.00 0.00 179.25 177.95 3i55 n HIS 90 N -3.34 0.97 -4.09 0.00 -0.00 0.30 -4.54 115.22 104.52 3i55 n HIS 90 Ca 0.14 -1.53 -0.14 0.00 -0.00 0.00 0.00 57.72 56.19 3i55 n HIS 90 Cb 1.07 -0.45 -0.12 0.00 -0.00 0.00 0.00 29.99 30.49 3i55 n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3i55 s LEU 91 N -3.21 2.23 -0.03 2.41 1.43 0.18 -2.62 118.68 119.07 3i55 s LEU 91 Ca 0.44 -0.50 0.01 0.00 -1.03 0.00 0.00 54.13 53.04 3i55 s LEU 91 Cb 0.40 -0.22 0.02 0.00 0.03 0.00 0.00 46.19 46.41 3i55 s LEU 91 CO -0.00 -0.15 -0.02 -0.13 0.23 0.00 0.00 176.35 176.28 3i55 s ARG 92 N -1.41 0.50 0.17 1.70 1.81 -1.06 -4.95 118.95 115.71 3i55 s ARG 92 Ca -0.07 -0.01 -0.32 0.00 -1.72 0.00 0.00 55.73 53.61 3i55 s ARG 92 Cb -0.09 -0.60 -0.10 0.00 -0.45 0.00 0.00 34.95 33.71 3i55 s ARG 92 CO 0.01 -0.09 1.60 0.50 -0.68 0.00 0.00 175.30 176.63 3i55 s ARG 93 N 0.88 4.20 0.45 3.54 3.52 -1.26 -0.90 118.95 129.37 3i55 s ARG 93 Ca -0.10 2.41 -0.23 0.00 -0.13 0.00 0.00 55.73 57.68 3i55 s ARG 93 Cb -0.13 -3.16 -0.08 0.00 -1.56 0.00 0.00 34.95 30.02 3i55 s ARG 93 CO -0.01 -0.64 1.16 -1.14 -0.81 0.00 0.00 175.30 173.86 3i55 s GLN 94 N 1.22 3.80 0.00 5.12 0.74 -0.68 -4.87 119.66 125.00 3i55 s GLN 94 Ca 0.71 1.75 0.00 0.00 0.05 0.00 0.00 55.36 57.88 3i55 s GLN 94 Cb -0.45 -2.42 0.00 0.00 1.10 0.00 0.00 33.01 31.24 3i55 s GLN 94 CO 0.31 -0.51 0.00 -1.91 -0.55 0.00 0.00 175.29 172.63