#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bb5 n GLY 0 N 0.00 1.39 3.57 1.69 0.00 -1.26 -4.98 105.19 105.60 3bb5 n GLY 0 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 3bb5 n GLY 0 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bb5 s LEU 2 N 0.00 -0.87 -0.58 0.99 1.43 -0.53 -4.59 118.68 114.53 3bb5 s LEU 2 Ca 0.00 1.43 -0.13 0.00 -1.03 0.00 0.00 54.13 54.39 3bb5 s LEU 2 Cb 0.00 2.18 0.15 0.00 0.03 0.00 0.00 46.19 48.54 3bb5 s LEU 2 CO 0.00 -0.23 0.51 -0.31 0.23 0.00 0.00 176.35 176.55 3bb5 s TYR 3 N 1.98 3.40 -0.67 0.29 1.51 0.33 -0.89 117.35 123.30 3bb5 s TYR 3 Ca -0.08 -1.63 -0.24 0.00 -1.01 0.00 0.00 57.07 54.11 3bb5 s TYR 3 Cb -0.08 -3.70 0.06 0.00 -0.11 0.00 0.00 41.96 38.13 3bb5 s TYR 3 CO -0.18 -1.00 1.06 -1.58 -1.11 0.00 0.00 175.55 172.73 3bb5 s HIS 4 N 1.20 2.57 -0.21 2.71 2.46 -0.18 -1.40 115.29 122.44 3bb5 s HIS 4 Ca 0.07 -0.33 -0.09 0.00 0.47 0.00 0.00 55.06 55.17 3bb5 s HIS 4 Cb -0.25 -4.37 -0.05 0.00 -0.13 0.00 0.00 32.58 27.78 3bb5 s HIS 4 CO -0.00 -1.75 0.12 -1.17 -2.47 0.00 0.00 174.74 169.47 3bb5 s LEU 5 N 4.56 4.02 0.37 8.88 2.96 0.14 -0.75 118.68 138.86 3bb5 s LEU 5 Ca 0.27 0.12 0.06 0.00 -0.22 0.00 0.00 54.13 54.37 3bb5 s LEU 5 Cb -0.14 -2.05 -0.07 0.00 0.50 0.00 0.00 46.19 44.43 3bb5 s LEU 5 CO 0.13 0.13 0.01 -0.69 -1.32 0.00 0.00 176.35 174.61 3bb5 s VAL 6 N 0.67 1.75 -0.29 1.68 1.01 -0.02 -1.02 120.40 124.18 3bb5 s VAL 6 Ca 0.06 -2.03 -0.22 0.00 0.00 0.00 0.00 61.98 59.80 3bb5 s VAL 6 Cb -0.12 -2.86 0.15 0.00 0.00 0.00 0.00 36.38 33.54 3bb5 s VAL 6 CO 0.01 -0.04 1.12 -0.76 0.00 0.00 0.00 175.10 175.43 3bb5 s LEU 8 N -3.61 -0.35 -0.86 3.92 1.43 -0.65 -0.20 118.68 118.35 3bb5 s LEU 8 Ca 0.35 0.63 -0.07 0.00 -1.03 0.00 0.00 54.13 54.01 3bb5 s LEU 8 Cb 0.08 1.62 0.22 0.00 0.03 0.00 0.00 46.19 48.14 3bb5 s LEU 8 CO 0.17 -0.11 0.77 -1.61 0.23 0.00 0.00 176.35 175.80 3bb5 s GLU 9 N 0.55 3.41 0.35 1.70 2.02 0.14 -3.64 118.70 123.23 3bb5 s GLU 9 Ca -0.00 -2.86 -0.29 0.00 0.02 0.00 0.00 54.97 51.84 3bb5 s GLU 9 Cb -0.04 -4.17 -0.11 0.00 0.10 0.00 0.00 34.13 29.90 3bb5 s GLU 9 CO -0.11 -1.25 1.48 -2.14 0.02 0.00 0.00 175.26 173.26 3bb5 s PRO 10 N -0.60 4.15 -0.19 0.39 0.02 -1.26 -0.84 135.00 136.67 3bb5 s PRO 10 Ca 0.23 2.51 -0.01 0.00 0.02 0.00 0.00 61.00 63.75 3bb5 s PRO 10 Cb -0.12 -3.00 0.05 0.00 0.02 0.00 0.00 34.50 31.45 3bb5 s PRO 10 CO -0.08 -0.50 -0.04 -2.00 -0.33 0.00 0.00 177.00 174.05 3bb5 s GLU 11 N -1.66 1.35 0.00 5.54 2.12 -0.08 -4.63 118.70 121.34 3bb5 s GLU 11 Ca 0.55 -0.65 0.00 0.00 0.36 0.00 0.00 54.97 55.23 3bb5 s GLU 11 Cb -0.46 -2.21 0.00 0.00 0.26 0.00 0.00 34.13 31.73 3bb5 s GLU 11 CO 0.58 -0.52 0.00 0.41 -0.54 0.00 0.00 175.26 175.19 3bb5 n GLY 12 N 4.84 3.52 3.65 -1.50 0.00 -1.26 -4.61 105.19 109.84 3bb5 n GLY 12 Ca -0.11 -1.83 -0.42 0.00 0.00 0.00 0.00 46.02 43.65 3bb5 n GLY 12 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3bb5 s GLU 13 N -2.79 4.02 0.00 1.61 -1.05 -1.26 -2.83 118.70 116.40 3bb5 s GLU 13 Ca 0.00 2.20 0.00 0.00 -0.15 0.00 0.00 54.97 57.02 3bb5 s GLU 13 Cb 0.00 -4.07 0.00 0.00 -0.44 0.00 0.00 34.13 29.62 3bb5 s GLU 13 CO 0.00 -1.05 0.00 0.41 0.95 0.00 0.00 175.26 175.57 3bb5 n GLY 14 N 4.46 0.72 0.64 -3.83 0.00 -1.26 -5.05 105.19 100.87 3bb5 n GLY 14 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 3bb5 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bb5 n ALA 15 N -0.95 1.25 0.00 4.61 0.00 -1.13 -2.11 120.51 122.18 3bb5 n ALA 15 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3bb5 n ALA 15 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3bb5 n ALA 15 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3bb5 n ASP 17 N 0.59 0.00 -0.01 0.00 8.00 -1.26 -1.61 116.55 122.26 3bb5 n ASP 17 Ca 0.00 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.42 3bb5 n ASP 17 Cb 0.03 0.00 0.09 0.00 -0.02 0.00 0.00 41.12 41.22 3bb5 n ASP 17 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 3bb5 h ARG 18 N 0.00 0.58 -1.53 -1.24 2.47 -1.86 -2.89 114.38 109.91 3bb5 h ARG 18 Ca 0.00 -0.30 0.00 0.00 -1.26 0.00 0.00 59.98 58.42 3bb5 h ARG 18 Cb 0.00 0.01 0.00 0.00 -1.65 0.00 0.00 29.97 28.33 3bb5 h ARG 18 CO 0.00 0.89 0.00 -0.89 0.56 0.00 0.00 179.97 180.53 3bb5 n ILE 19 N -4.02 0.24 0.00 2.04 5.41 -0.64 -1.86 119.36 120.53 3bb5 n ILE 19 Ca -0.02 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.73 3bb5 n ILE 19 Cb 0.53 -0.57 0.00 0.00 -0.71 0.00 0.00 39.64 38.88 3bb5 n ILE 19 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 3bb5 n GLU 21 N 0.80 0.00 0.00 0.38 1.02 -1.09 -4.73 120.64 117.01 3bb5 n GLU 21 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3bb5 n GLU 21 Cb 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.55 3bb5 n GLU 21 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3bb5 n ALA 22 N 0.00 1.71 0.00 0.62 0.00 -0.78 -1.91 120.51 120.15 3bb5 n ALA 22 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3bb5 n ALA 22 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3bb5 n ALA 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bb5 n ALA 24 N 0.77 0.00 -0.12 0.00 0.00 -1.26 -1.44 120.51 118.46 3bb5 n ALA 24 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 3bb5 n ALA 24 Cb 0.12 0.00 0.08 0.00 0.00 0.00 0.00 19.45 19.65 3bb5 n ALA 24 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3bb5 h ILE 25 N 0.00 1.27 -0.15 0.00 2.04 -1.79 -2.71 117.51 116.17 3bb5 h ILE 25 Ca 0.00 -1.27 -0.22 0.00 1.00 0.00 0.00 64.86 64.36 3bb5 h ILE 25 Cb 0.00 1.09 0.01 0.00 -0.74 0.00 0.00 36.82 37.18 3bb5 h ILE 25 CO 0.00 0.44 -0.78 -0.07 0.00 0.00 0.00 178.15 177.73 3bb5 h LEU 26 N 0.75 0.92 -0.70 1.44 3.38 -1.53 -2.31 115.31 117.26 3bb5 h LEU 26 Ca 0.11 -0.60 0.13 0.00 0.09 0.00 0.00 57.88 57.61 3bb5 h LEU 26 Cb 0.68 -0.27 -0.09 0.00 0.09 0.00 0.00 40.66 41.07 3bb5 h LEU 26 CO 0.05 1.40 0.26 0.44 0.09 0.00 0.00 178.44 180.69 3bb5 h ASP 27 N 0.53 0.24 0.03 -0.43 3.32 -1.82 -1.03 116.42 117.25 3bb5 h ASP 27 Ca -0.05 0.10 -0.09 0.00 0.02 0.00 0.00 57.03 57.01 3bb5 h ASP 27 Cb 1.41 0.09 -0.01 0.00 0.22 0.00 0.00 39.33 41.03 3bb5 h ASP 27 CO 0.16 0.10 -0.27 1.23 -1.72 0.00 0.00 179.24 178.74 3bb5 h GLY 28 N 0.42 0.42 1.25 2.75 0.00 -1.48 -3.33 103.07 103.10 3bb5 h GLY 28 Ca 0.38 -0.34 -0.32 0.00 0.00 0.00 0.00 47.33 47.05 3bb5 h GLY 28 CO -0.38 0.31 -1.35 -2.00 0.00 0.00 0.00 176.54 173.12 3bb5 h LEU 29 N 0.34 0.87 -0.63 3.11 5.85 -0.92 -3.40 115.31 120.53 3bb5 h LEU 29 Ca 0.05 -0.86 0.13 0.00 0.84 0.00 0.00 57.88 58.04 3bb5 h LEU 29 Cb 0.66 -0.28 -0.12 0.00 0.37 0.00 0.00 40.66 41.29 3bb5 h LEU 29 CO 0.05 1.66 -0.17 0.00 -0.34 0.00 0.00 178.44 179.64 3bb5 h ALA 30 N 0.23 0.39 -0.16 1.25 0.00 -1.31 0.74 119.26 120.40 3bb5 h ALA 30 Ca -0.22 0.24 0.05 0.00 0.00 0.00 0.00 54.91 54.98 3bb5 h ALA 30 Cb 2.03 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 20.32 3bb5 h ALA 30 CO 0.26 -0.44 0.16 -1.35 0.00 0.00 0.00 179.25 177.87 3bb5 h PRO 31 N -0.01 0.00 0.00 0.00 0.11 -1.77 -1.47 132.00 128.85 3bb5 h PRO 31 Ca 0.30 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.41 3bb5 h PRO 31 Cb 0.48 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.59 3bb5 h PRO 31 CO -0.66 0.00 -0.20 0.39 -0.21 0.00 0.00 178.00 177.32 3bb5 n GLU 32 N -3.94 0.05 -3.51 1.05 1.02 0.24 -4.71 120.64 110.83 3bb5 n GLU 32 Ca 0.01 0.03 -0.42 0.00 -0.02 0.00 0.00 57.16 56.76 3bb5 n GLU 32 Cb 0.28 -1.54 -0.09 0.00 -0.02 0.00 0.00 31.44 30.07 3bb5 n GLU 32 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3bb5 s LEU 33 N -3.24 5.31 0.34 -4.62 1.43 -0.55 -4.98 118.68 112.38 3bb5 s LEU 33 Ca 0.12 -1.39 0.09 0.00 -1.03 0.00 0.00 54.13 51.92 3bb5 s LEU 33 Cb 0.17 -2.07 0.62 0.00 0.03 0.00 0.00 46.19 44.94 3bb5 s LEU 33 CO 0.60 -0.57 1.80 1.55 0.23 0.00 0.00 176.35 179.96 3bb5 h PRO 34 N 8.55 0.18 -0.00 1.29 0.13 -1.84 -2.56 132.00 137.75 3bb5 h PRO 34 Ca -0.25 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 3bb5 h PRO 34 Cb 1.10 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.21 3bb5 h PRO 34 CO 0.80 0.48 -0.06 0.41 -0.23 0.00 0.00 178.00 179.40 3bb5 n GLY 35 N -0.47 -0.92 3.41 1.56 0.00 -1.26 -4.61 105.19 102.91 3bb5 n GLY 35 Ca -0.01 -0.25 -0.44 0.00 0.00 0.00 0.00 46.02 45.31 3bb5 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3bb5 s LEU 36 N -2.35 5.02 0.16 0.99 2.96 -0.97 -1.42 118.68 123.08 3bb5 s LEU 36 Ca 0.34 -1.32 0.24 0.00 -0.22 0.00 0.00 54.13 53.17 3bb5 s LEU 36 Cb 0.21 -2.35 0.44 0.00 0.50 0.00 0.00 46.19 44.98 3bb5 s LEU 36 CO 0.44 -1.23 1.43 0.71 -1.32 0.00 0.00 176.35 176.38 3bb5 h THR 37 N 5.92 0.00 -2.17 3.68 1.35 -1.15 -3.46 112.91 117.07 3bb5 h THR 37 Ca -0.26 -0.55 -0.03 0.00 -0.55 0.00 0.00 66.41 65.02 3bb5 h THR 37 Cb 1.08 1.25 -0.22 0.00 -1.73 0.00 0.00 68.15 68.53 3bb5 h THR 37 CO 1.13 0.00 -0.03 -0.70 -0.25 0.00 0.00 175.52 175.67 3bb5 s GLU 38 N -3.17 0.67 -0.11 4.72 2.12 -1.23 -4.98 118.70 116.72 3bb5 s GLU 38 Ca 0.07 1.04 -0.01 0.00 0.36 0.00 0.00 54.97 56.43 3bb5 s GLU 38 Cb 0.12 0.19 0.03 0.00 0.26 0.00 0.00 34.13 34.73 3bb5 s GLU 38 CO 0.69 -0.13 -0.06 0.12 -0.54 0.00 0.00 175.26 175.34 3bb5 s PHE 39 N 1.15 1.34 -0.01 5.30 5.36 -1.26 -0.82 117.98 129.04 3bb5 s PHE 39 Ca -0.07 -0.64 0.01 0.00 -0.96 0.00 0.00 56.93 55.28 3bb5 s PHE 39 Cb -0.05 -1.16 0.00 0.00 -0.34 0.00 0.00 43.02 41.47 3bb5 s PHE 39 CO -0.12 -0.48 -0.04 1.03 -1.46 0.00 0.00 175.22 174.16 3bb5 s ARG 40 N 1.74 0.37 0.05 10.12 1.81 -0.60 -5.00 118.95 127.44 3bb5 s ARG 40 Ca 0.05 -0.12 -0.04 0.00 -1.72 0.00 0.00 55.73 53.90 3bb5 s ARG 40 Cb -0.13 -0.39 -0.02 0.00 -0.45 0.00 0.00 34.95 33.96 3bb5 s ARG 40 CO -0.08 0.05 0.05 -3.38 -0.68 0.00 0.00 175.30 171.26 3bb5 s HIS 41 N 0.13 0.35 0.00 -0.53 -3.43 -1.26 -0.16 115.29 110.38 3bb5 s HIS 41 Ca -0.01 -0.79 0.00 0.00 -0.80 0.00 0.00 55.06 53.46 3bb5 s HIS 41 Cb -0.04 -0.25 0.00 0.00 -1.43 0.00 0.00 32.58 30.86 3bb5 s HIS 41 CO -0.00 -0.40 0.00 0.41 -2.00 0.00 0.00 174.74 172.75 3bb5 n GLY 42 N 0.33 0.44 3.77 -1.38 0.00 -0.61 -5.00 105.19 102.75 3bb5 n GLY 42 Ca -0.16 -0.92 -0.36 0.00 0.00 0.00 0.00 46.02 44.58 3bb5 n GLY 42 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3bb5 s PRO 43 N -2.00 3.48 -0.47 1.61 0.04 -1.26 -2.34 135.00 134.05 3bb5 s PRO 43 Ca 0.00 1.77 -0.23 0.00 0.04 0.00 0.00 61.00 62.58 3bb5 s PRO 43 Cb 0.00 -2.21 0.03 0.00 0.04 0.00 0.00 34.50 32.36 3bb5 s PRO 43 CO 0.00 -0.78 0.81 1.21 0.04 0.00 0.00 177.00 178.28 3bb5 s ASN 44 N -1.48 6.39 0.37 6.66 2.47 0.37 -4.88 114.94 124.85 3bb5 s ASN 44 Ca 0.69 -0.20 0.20 0.00 0.42 0.00 0.00 52.86 53.97 3bb5 s ASN 44 Cb -0.28 -2.39 0.47 0.00 -1.45 0.00 0.00 41.25 37.59 3bb5 s ASN 44 CO 0.33 -0.98 1.63 0.03 -3.72 0.00 0.00 177.10 174.39 3bb5 h ARG 45 N 9.05 0.00 -6.77 0.43 2.47 -1.93 -3.46 114.38 114.18 3bb5 h ARG 45 Ca -0.25 0.00 -0.52 0.00 -1.26 0.00 0.00 59.98 57.95 3bb5 h ARG 45 Cb 1.08 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.40 3bb5 h ARG 45 CO 0.99 0.30 -1.02 -3.47 0.56 0.00 0.00 179.97 177.33 3bb5 n ASP 46 N -3.26 -4.65 0.26 7.04 2.03 -1.26 -4.80 116.55 111.90 3bb5 n ASP 46 Ca 0.02 -1.10 0.14 0.00 0.52 0.00 0.00 54.79 54.37 3bb5 n ASP 46 Cb 0.57 -1.86 0.64 0.00 -0.72 0.00 0.00 41.12 39.76 3bb5 n ASP 46 CO 0.00 0.00 0.00 -0.26 -1.92 0.00 0.00 177.20 175.02 3bb5 h PHE 47 N -1.40 0.00 -0.02 -0.67 0.04 -2.02 -1.84 116.94 111.04 3bb5 h PHE 47 Ca -0.66 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.11 3bb5 h PHE 47 Cb 1.39 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.54 3bb5 h PHE 47 CO 0.30 0.10 -0.07 0.39 -0.60 0.00 0.00 178.31 178.42 3bb5 n GLU 48 N -3.27 1.79 -3.57 1.51 1.02 -1.26 -4.99 120.64 111.87 3bb5 n GLU 48 Ca -0.00 -1.27 -0.21 0.00 -0.02 0.00 0.00 57.16 55.66 3bb5 n GLU 48 Cb 0.33 -1.47 0.07 0.00 -0.02 0.00 0.00 31.44 30.34 3bb5 n GLU 48 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3bb5 n GLN 49 N 0.51 -6.61 -0.25 3.49 6.02 -0.69 -4.91 117.38 114.93 3bb5 n GLN 49 Ca 0.16 0.78 0.08 0.00 -0.01 0.00 0.00 57.00 58.01 3bb5 n GLN 49 Cb 0.45 -5.72 0.17 0.00 1.02 0.00 0.00 30.24 26.16 3bb5 n GLN 49 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 3bb5 n LYS 50 N -4.45 1.47 -2.39 -1.09 5.02 -1.26 -4.70 118.16 110.75 3bb5 n LYS 50 Ca -0.18 -2.80 -0.02 0.00 -2.02 0.00 0.00 58.31 53.29 3bb5 n LYS 50 Cb 0.63 -1.56 0.09 0.00 -0.02 0.00 0.00 35.03 34.16 3bb5 n LYS 50 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 3bb5 n SER 51 N -1.30 -1.16 0.24 4.39 3.41 -1.26 -5.01 113.62 112.94 3bb5 n SER 51 Ca 0.18 -1.92 0.08 0.00 -0.26 0.00 0.00 58.87 56.95 3bb5 n SER 51 Cb 0.68 0.60 0.61 0.00 -0.26 0.00 0.00 64.21 65.84 3bb5 n SER 51 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3bb5 h GLU 52 N 0.91 0.00 -0.67 4.33 5.08 -1.96 -2.33 114.58 119.95 3bb5 h GLU 52 Ca -0.33 0.00 0.19 0.00 -1.00 0.00 0.00 59.36 58.22 3bb5 h GLU 52 Cb 1.22 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.45 3bb5 h GLU 52 CO -0.13 0.13 0.50 -0.09 -1.00 0.00 0.00 179.01 178.42 3bb5 h ARG 53 N 0.00 0.00 -3.20 2.33 2.43 -1.96 -3.37 114.38 110.60 3bb5 h ARG 53 Ca -0.00 0.00 -0.63 0.00 -0.81 0.00 0.00 59.98 58.54 3bb5 h ARG 53 Cb 0.25 0.00 -0.41 0.00 -0.42 0.00 0.00 29.97 29.39 3bb5 h ARG 53 CO 0.02 0.00 -0.61 0.71 -1.51 0.00 0.00 179.97 178.58 3bb5 s TYR 54 N -4.95 3.31 -0.48 2.20 2.02 -0.88 -4.42 117.35 114.16 3bb5 s TYR 54 Ca -0.05 -3.22 0.26 0.00 -0.37 0.00 0.00 57.07 53.68 3bb5 s TYR 54 Cb 0.20 -2.70 0.93 0.00 -0.40 0.00 0.00 41.96 39.99 3bb5 s TYR 54 CO 0.73 -0.64 1.76 -1.00 -1.57 0.00 0.00 175.55 174.82 3bb5 h PRO 55 N 5.93 0.00 -3.58 -1.71 0.13 -1.74 -3.42 132.00 127.61 3bb5 h PRO 55 Ca 0.04 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 65.01 3bb5 h PRO 55 Cb 0.82 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 31.73 3bb5 h PRO 55 CO 0.69 0.00 -0.54 -0.47 -0.23 0.00 0.00 178.00 177.45 3bb5 s TYR 56 N -3.29 0.05 0.11 1.56 5.04 -1.26 -0.48 117.35 119.08 3bb5 s TYR 56 Ca 0.06 -0.11 -0.08 0.00 -2.44 0.00 0.00 57.07 54.50 3bb5 s TYR 56 Cb 0.10 -0.06 0.03 0.00 0.35 0.00 0.00 41.96 42.38 3bb5 s TYR 56 CO 0.50 -0.23 0.39 0.41 -1.34 0.00 0.00 175.55 175.28 3bb5 n GLY 57 N 1.78 1.22 3.58 8.97 0.00 -0.99 -1.64 105.19 118.11 3bb5 n GLY 57 Ca -0.21 -1.05 -0.09 0.00 0.00 0.00 0.00 46.02 44.67 3bb5 n GLY 57 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3bb5 s PHE 58 N -5.06 0.13 -0.05 1.61 -0.12 0.71 -1.57 117.98 113.64 3bb5 s PHE 58 Ca 0.08 -0.50 0.01 0.00 -0.05 0.00 0.00 56.93 56.47 3bb5 s PHE 58 Cb -0.01 0.31 0.02 0.00 -0.63 0.00 0.00 43.02 42.71 3bb5 s PHE 58 CO 0.03 -0.98 -0.04 -1.17 -0.05 0.00 0.00 175.22 173.01 3bb5 s LEU 59 N -2.95 1.26 -0.16 -1.99 2.96 0.78 -0.84 118.68 117.74 3bb5 s LEU 59 Ca 0.16 -0.13 -0.03 0.00 -0.22 0.00 0.00 54.13 53.91 3bb5 s LEU 59 Cb -0.01 -0.46 -0.02 0.00 0.50 0.00 0.00 46.19 46.20 3bb5 s LEU 59 CO 0.04 -0.07 -0.05 0.00 -1.32 0.00 0.00 176.35 174.95 3bb5 s THR 61 N 0.53 5.30 -0.00 0.00 2.01 -0.00 -1.01 115.64 122.46 3bb5 s THR 61 Ca -0.04 0.15 0.04 0.00 0.31 0.00 0.00 61.69 62.15 3bb5 s THR 61 Cb -0.15 -3.57 -0.03 0.00 0.01 0.00 0.00 72.50 68.77 3bb5 s THR 61 CO 0.03 0.21 -0.12 -0.36 -0.69 0.00 0.00 174.62 173.69 3bb5 s PHE 62 N 1.78 2.75 0.16 4.92 0.08 -0.07 -0.67 117.98 126.93 3bb5 s PHE 62 Ca 0.07 -0.13 -0.11 0.00 0.12 0.00 0.00 56.93 56.89 3bb5 s PHE 62 Cb -0.16 -1.58 0.04 0.00 -0.57 0.00 0.00 43.02 40.75 3bb5 s PHE 62 CO 0.11 0.29 1.62 1.79 -0.10 0.00 0.00 175.22 178.93 3bb5 h THR 63 N 3.99 1.26 -3.53 0.64 1.35 -1.55 -1.41 112.91 113.66 3bb5 h THR 63 Ca -0.48 -1.10 -0.15 0.00 -0.55 0.00 0.00 66.41 64.13 3bb5 h THR 63 Cb 1.16 0.89 -0.03 0.00 -1.73 0.00 0.00 68.15 68.44 3bb5 h THR 63 CO 0.51 0.39 0.07 1.51 -0.25 0.00 0.00 175.52 177.75 3bb5 s ASP 64 N -6.44 0.49 0.32 5.36 1.47 -1.26 -4.56 116.67 112.04 3bb5 s ASP 64 Ca -0.12 -1.35 0.02 0.00 1.18 0.00 0.00 52.55 52.28 3bb5 s ASP 64 Cb 0.12 0.78 0.53 0.00 -0.34 0.00 0.00 42.92 44.01 3bb5 s ASP 64 CO 0.84 -1.54 1.86 0.50 0.68 0.00 0.00 175.17 177.51 3bb5 h LYS 65 N 2.04 0.66 -0.79 2.11 1.63 -1.91 -2.21 116.57 118.09 3bb5 h LYS 65 Ca -0.31 -0.13 -0.01 0.00 -0.85 0.00 0.00 60.65 59.36 3bb5 h LYS 65 Cb 1.24 -0.10 -0.04 0.00 -0.60 0.00 0.00 32.23 32.74 3bb5 h LYS 65 CO 0.40 0.63 0.47 0.00 -3.45 0.00 0.00 179.45 177.50 3bb5 h ALA 66 N 1.45 1.35 -0.40 5.00 0.00 -1.99 -0.19 119.26 124.48 3bb5 h ALA 66 Ca 0.14 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 3bb5 h ALA 66 Cb 0.29 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3bb5 h ALA 66 CO 0.00 0.56 -0.25 0.00 0.00 0.00 0.00 179.25 179.56 3bb5 h ALA 67 N 1.43 0.79 -0.51 0.00 0.00 -1.77 -1.62 119.26 117.58 3bb5 h ALA 67 Ca 0.28 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 3bb5 h ALA 67 Cb -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 3bb5 h ALA 67 CO -0.05 0.65 0.31 1.25 0.00 0.00 0.00 179.25 181.41 3bb5 h LEU 68 N 0.72 0.62 -0.55 0.00 5.85 -1.03 -2.27 115.31 118.65 3bb5 h LEU 68 Ca 0.09 -0.06 -0.08 0.00 0.84 0.00 0.00 57.88 58.67 3bb5 h LEU 68 Cb 0.79 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.65 3bb5 h LEU 68 CO 0.07 0.50 0.04 0.44 -0.34 0.00 0.00 178.44 179.15 3bb5 h ASP 69 N 0.69 0.92 -0.45 1.25 3.32 -0.88 -1.43 116.42 119.84 3bb5 h ASP 69 Ca 0.18 -0.29 0.00 0.00 0.02 0.00 0.00 57.03 56.95 3bb5 h ASP 69 Cb -0.01 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.28 3bb5 h ASP 69 CO -0.03 0.98 0.28 0.00 -1.72 0.00 0.00 179.24 178.75 3bb5 h ALA 70 N 0.98 0.57 -0.38 3.45 0.00 -1.28 -1.81 119.26 120.79 3bb5 h ALA 70 Ca 0.16 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.05 3bb5 h ALA 70 Cb 0.48 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 3bb5 h ALA 70 CO 0.02 0.04 0.22 -0.92 0.00 0.00 0.00 179.25 178.60 3bb5 h TYR 71 N 0.60 0.40 -0.08 0.00 3.20 -1.29 -1.97 116.97 117.83 3bb5 h TYR 71 Ca 0.16 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.07 3bb5 h TYR 71 Cb -0.04 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.08 3bb5 h TYR 71 CO -0.04 0.23 -0.06 0.00 -1.64 0.00 0.00 178.16 176.65 3bb5 h ALA 72 N 1.17 0.01 0.00 1.82 0.00 -0.89 -3.09 119.26 118.28 3bb5 h ALA 72 Ca 0.15 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 3bb5 h ALA 72 Cb 0.02 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3bb5 h ALA 72 CO -0.08 -0.53 -0.34 -0.39 0.00 0.00 0.00 179.25 177.92 3bb5 h VAL 73 N -0.07 0.60 -1.57 0.00 -1.51 -1.37 -3.39 116.25 108.95 3bb5 h VAL 73 Ca 0.06 -1.77 -0.70 0.00 -1.23 0.00 0.00 66.70 63.05 3bb5 h VAL 73 Cb 0.15 2.24 0.05 0.00 -2.13 0.00 0.00 31.29 31.59 3bb5 h VAL 73 CO -0.13 0.33 0.43 1.57 -1.23 0.00 0.00 177.57 178.54 3bb5 n HIS 74 N -3.21 1.42 -0.15 5.19 -0.00 -0.74 -4.78 115.22 112.95 3bb5 n HIS 74 Ca 0.02 0.70 0.10 0.00 -0.00 0.00 0.00 57.72 58.54 3bb5 n HIS 74 Cb 0.65 -2.30 0.43 0.00 -0.00 0.00 0.00 29.99 28.76 3bb5 n HIS 74 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3bb5 h PRO 75 N 4.51 0.56 -0.12 1.57 0.13 -1.90 -1.27 132.00 135.48 3bb5 h PRO 75 Ca -0.48 -0.03 -0.16 0.00 -0.87 0.00 0.00 66.00 64.46 3bb5 h PRO 75 Cb 1.35 -0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 3bb5 h PRO 75 CO 0.77 0.37 -0.59 1.15 -0.23 0.00 0.00 178.00 179.48 3bb5 h THR 76 N 0.58 1.35 -0.03 1.56 2.02 -1.94 -2.46 112.91 113.99 3bb5 h THR 76 Ca 0.32 -1.90 -0.00 0.00 0.77 0.00 0.00 66.41 65.60 3bb5 h THR 76 Cb 0.49 1.90 -0.00 0.00 -1.74 0.00 0.00 68.15 68.80 3bb5 h THR 76 CO -0.11 0.57 0.01 -0.74 0.37 0.00 0.00 175.52 175.63 3bb5 h HIS 77 N 0.30 0.05 -0.95 3.16 -0.00 -1.65 -2.82 115.15 113.24 3bb5 h HIS 77 Ca -0.00 -0.00 0.14 0.00 -0.00 0.00 0.00 60.37 60.50 3bb5 h HIS 77 Cb 1.11 -0.02 -0.08 0.00 -0.00 0.00 0.00 27.41 28.43 3bb5 h HIS 77 CO 0.03 0.20 0.60 1.96 -0.00 0.00 0.00 177.93 180.72 3bb5 h GLN 78 N -0.11 0.80 -0.01 5.26 4.20 -1.17 0.54 115.11 124.63 3bb5 h GLN 78 Ca 0.01 -0.05 -0.00 0.00 0.06 0.00 0.00 58.65 58.67 3bb5 h GLN 78 Cb 0.17 -0.18 -0.00 0.00 0.30 0.00 0.00 27.48 27.76 3bb5 h GLN 78 CO -0.00 0.53 0.00 -0.09 -0.67 0.00 0.00 178.83 178.60 3bb5 h ARG 79 N 0.83 0.01 -0.51 1.46 2.43 -1.39 0.34 114.38 117.56 3bb5 h ARG 79 Ca 0.48 -0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.66 3bb5 h ARG 79 Cb 0.64 -0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.15 3bb5 h ARG 79 CO -0.24 0.17 0.32 0.00 -1.51 0.00 0.00 179.97 178.70 3bb5 h ALA 80 N 0.84 0.65 -0.88 2.80 0.00 -1.11 -2.84 119.26 118.73 3bb5 h ALA 80 Ca 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 54.91 54.99 3bb5 h ALA 80 Cb 0.16 -0.17 -0.08 0.00 0.00 0.00 0.00 17.79 17.70 3bb5 h ALA 80 CO -0.00 0.05 0.53 0.78 0.00 0.00 0.00 179.25 180.60 3bb5 h GLY 81 N 0.64 1.40 -2.07 0.00 0.00 0.28 -1.92 103.07 101.39 3bb5 h GLY 81 Ca 0.20 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 47.17 3bb5 h GLY 81 CO -0.07 0.15 0.00 0.61 0.00 0.00 0.00 176.54 177.23 3bb5 n GLY 82 N -1.33 0.58 0.00 4.60 0.00 0.09 -1.82 105.19 107.32 3bb5 n GLY 82 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 3bb5 n GLY 82 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3bb5 n LEU 84 N 0.90 0.00 -0.03 0.99 4.77 -0.72 -1.52 117.00 121.38 3bb5 n LEU 84 Ca 0.00 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 3bb5 n LEU 84 Cb 0.14 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.19 3bb5 n LEU 84 CO 0.00 0.00 0.93 0.58 -1.33 0.00 0.00 177.39 177.57 3bb5 h VAL 85 N 0.00 1.02 0.00 4.08 2.07 -1.63 -2.62 116.25 119.17 3bb5 h VAL 85 Ca 0.00 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.45 3bb5 h VAL 85 Cb 0.00 0.79 0.00 0.00 -1.52 0.00 0.00 31.29 30.56 3bb5 h VAL 85 CO 0.00 0.04 0.00 0.00 0.02 0.00 0.00 177.57 177.63 3bb5 n ALA 86 N -2.16 1.64 1.06 1.67 0.00 -0.58 -2.64 120.51 119.51 3bb5 n ALA 86 Ca -0.04 0.05 0.12 0.00 0.00 0.00 0.00 53.44 53.57 3bb5 n ALA 86 Cb 0.04 -1.34 0.16 0.00 0.00 0.00 0.00 19.45 18.32 3bb5 n ALA 86 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3bb5 n SER 87 N -2.01 0.94 -4.65 0.00 7.64 -1.01 -4.98 113.62 109.55 3bb5 n SER 87 Ca 0.02 -0.74 -0.30 0.00 1.01 0.00 0.00 58.87 58.86 3bb5 n SER 87 Cb 0.21 0.43 -0.09 0.00 -1.01 0.00 0.00 64.21 63.75 3bb5 n SER 87 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3bb5 s ARG 89 N -2.29 4.15 -1.95 0.00 3.52 -0.02 -0.70 118.95 121.66 3bb5 s ARG 89 Ca 0.24 2.56 0.00 0.00 -0.13 0.00 0.00 55.73 58.40 3bb5 s ARG 89 Cb -0.11 -3.62 0.00 0.00 -1.56 0.00 0.00 34.95 29.65 3bb5 s ARG 89 CO 0.17 -0.83 0.00 0.09 -0.81 0.00 0.00 175.30 173.92 3bb5 n ASN 90 N 5.76 -5.48 0.00 -2.12 4.13 -1.26 -2.00 115.26 114.30 3bb5 n ASN 90 Ca 0.18 0.30 0.00 0.00 1.68 0.00 0.00 54.58 56.74 3bb5 n ASN 90 Cb 0.39 -4.64 0.00 0.00 -1.54 0.00 0.00 39.78 33.98 3bb5 n ASN 90 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3bb5 n GLY 91 N -0.72 2.56 0.27 7.41 0.00 0.12 -2.74 105.19 112.10 3bb5 n GLY 91 Ca -0.21 -0.29 0.12 0.00 0.00 0.00 0.00 46.02 45.64 3bb5 n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bb5 h ALA 92 N -0.55 1.55 0.00 4.61 0.00 -1.86 -1.10 119.26 121.90 3bb5 h ALA 92 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3bb5 h ALA 92 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.78 3bb5 h ALA 92 CO 0.00 0.07 0.00 -0.25 0.00 0.00 0.00 179.25 179.07 3bb5 n ASP 93 N -3.95 0.08 -1.98 0.00 8.00 -1.11 -3.12 116.55 114.47 3bb5 n ASP 93 Ca -0.03 0.52 -0.01 0.00 0.71 0.00 0.00 54.79 55.98 3bb5 n ASP 93 Cb 0.15 -0.53 0.35 0.00 -0.02 0.00 0.00 41.12 41.07 3bb5 n ASP 93 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3bb5 n GLY 94 N 0.44 3.37 2.88 0.44 0.00 -0.42 -4.85 105.19 107.05 3bb5 n GLY 94 Ca 0.04 -0.97 -0.28 0.00 0.00 0.00 0.00 46.02 44.82 3bb5 n GLY 94 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3bb5 s ILE 95 N -2.91 1.04 -0.24 -0.61 1.01 -1.18 -0.68 121.20 117.63 3bb5 s ILE 95 Ca 0.55 -0.50 -0.20 0.00 0.00 0.00 0.00 60.65 60.51 3bb5 s ILE 95 Cb 0.43 -1.18 -0.02 0.00 0.01 0.00 0.00 42.46 41.70 3bb5 s ILE 95 CO 0.15 0.19 0.60 -0.22 0.00 0.00 0.00 174.94 175.66 3bb5 s LEU 96 N 1.68 4.09 -0.23 2.97 2.96 -1.26 -5.03 118.68 123.85 3bb5 s LEU 96 Ca 0.02 0.70 0.01 0.00 -0.22 0.00 0.00 54.13 54.64 3bb5 s LEU 96 Cb -0.14 -2.81 0.04 0.00 0.50 0.00 0.00 46.19 43.77 3bb5 s LEU 96 CO -0.08 -0.31 -0.12 -0.69 -1.32 0.00 0.00 176.35 173.83 3bb5 s VAL 97 N 2.23 2.36 -0.08 1.68 1.01 -1.26 -4.23 120.40 122.11 3bb5 s VAL 97 Ca 0.26 -1.21 -0.01 0.00 0.00 0.00 0.00 61.98 61.02 3bb5 s VAL 97 Cb -0.16 -2.20 -0.03 0.00 0.00 0.00 0.00 36.38 33.99 3bb5 s VAL 97 CO 0.09 0.23 -0.03 -0.69 0.00 0.00 0.00 175.10 174.70 3bb5 s VAL 98 N 1.23 4.06 -0.52 2.92 1.01 -0.19 -4.99 120.40 123.93 3bb5 s VAL 98 Ca -0.01 -0.34 0.04 0.00 0.00 0.00 0.00 61.98 61.66 3bb5 s VAL 98 Cb -0.17 -2.69 0.15 0.00 0.00 0.00 0.00 36.38 33.68 3bb5 s VAL 98 CO -0.07 0.60 0.34 -1.81 0.00 0.00 0.00 175.10 174.16 3bb5 s ASP 99 N -0.82 3.52 -0.09 3.32 1.01 -1.26 -0.68 116.67 121.67 3bb5 s ASP 99 Ca 0.12 -3.14 -0.29 0.00 0.71 0.00 0.00 52.55 49.95 3bb5 s ASP 99 Cb -0.11 -1.11 -0.02 0.00 1.01 0.00 0.00 42.92 42.69 3bb5 s ASP 99 CO 0.02 -0.18 0.98 -0.76 0.21 0.00 0.00 175.17 175.44 3bb5 s LEU 100 N -0.32 4.27 -0.42 1.23 1.43 -0.49 -4.85 118.68 119.53 3bb5 s LEU 100 Ca 0.24 1.52 -0.20 0.00 -1.03 0.00 0.00 54.13 54.66 3bb5 s LEU 100 Cb -0.11 -3.52 0.02 0.00 0.03 0.00 0.00 46.19 42.60 3bb5 s LEU 100 CO -0.10 -0.40 0.60 -0.70 0.23 0.00 0.00 176.35 175.98 3bb5 s GLU 101 N 1.79 3.32 0.00 1.70 2.12 -1.26 -0.51 118.70 125.86 3bb5 s GLU 101 Ca 0.48 -0.38 0.00 0.00 0.36 0.00 0.00 54.97 55.43 3bb5 s GLU 101 Cb -0.19 -3.93 0.00 0.00 0.26 0.00 0.00 34.13 30.28 3bb5 s GLU 101 CO 0.19 -0.93 0.22 1.33 -0.54 0.00 0.00 175.26 175.54