#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bb5 s LEU 2 N 0.00 -0.71 -0.43 0.99 1.43 -0.45 -4.31 118.68 115.20 3bb5 s LEU 2 Ca 0.00 1.02 -0.16 0.00 -1.03 0.00 0.00 54.13 53.96 3bb5 s LEU 2 Cb 0.00 1.87 0.03 0.00 0.03 0.00 0.00 46.19 48.12 3bb5 s LEU 2 CO 0.00 -0.15 0.36 -0.31 0.23 0.00 0.00 176.35 176.49 3bb5 s TYR 3 N 2.23 3.22 -0.45 0.29 1.51 -0.36 -0.68 117.35 123.11 3bb5 s TYR 3 Ca -0.05 -0.59 -0.17 0.00 -1.01 0.00 0.00 57.07 55.25 3bb5 s TYR 3 Cb -0.07 -2.80 0.04 0.00 -0.11 0.00 0.00 41.96 39.02 3bb5 s TYR 3 CO -0.17 -0.67 0.43 -1.58 -1.11 0.00 0.00 175.55 172.44 3bb5 s HIS 4 N 1.83 3.19 -0.19 2.71 5.65 0.07 -1.12 115.29 127.43 3bb5 s HIS 4 Ca 0.07 -0.59 -0.03 0.00 0.25 0.00 0.00 55.06 54.76 3bb5 s HIS 4 Cb -0.19 -3.00 -0.01 0.00 -1.18 0.00 0.00 32.58 28.19 3bb5 s HIS 4 CO 0.10 -0.75 -0.06 -1.17 -0.65 0.00 0.00 174.74 172.21 3bb5 s LEU 5 N 1.98 2.92 0.45 8.88 0.20 -0.25 -0.96 118.68 131.91 3bb5 s LEU 5 Ca 0.09 -0.33 0.05 0.00 0.69 0.00 0.00 54.13 54.63 3bb5 s LEU 5 Cb -0.20 -1.72 -0.05 0.00 -0.43 0.00 0.00 46.19 43.80 3bb5 s LEU 5 CO 0.11 0.06 0.06 -0.69 -0.29 0.00 0.00 176.35 175.59 3bb5 s VAL 6 N 1.02 1.75 -0.29 1.68 1.01 -0.17 -0.78 120.40 124.63 3bb5 s VAL 6 Ca 0.00 -1.91 -0.25 0.00 0.00 0.00 0.00 61.98 59.82 3bb5 s VAL 6 Cb -0.15 -2.66 0.14 0.00 0.00 0.00 0.00 36.38 33.71 3bb5 s VAL 6 CO -0.00 0.00 1.13 -0.76 0.00 0.00 0.00 175.10 175.47 3bb5 s LEU 8 N -3.84 -0.36 -0.82 3.92 1.43 -0.35 -1.05 118.68 117.62 3bb5 s LEU 8 Ca 0.26 0.69 -0.05 0.00 -1.03 0.00 0.00 54.13 54.00 3bb5 s LEU 8 Cb 0.05 1.70 0.21 0.00 0.03 0.00 0.00 46.19 48.18 3bb5 s LEU 8 CO 0.14 -0.12 0.70 -1.61 0.23 0.00 0.00 176.35 175.69 3bb5 s GLU 9 N 0.17 3.21 0.36 1.70 2.02 0.30 -3.56 118.70 122.90 3bb5 s GLU 9 Ca 0.04 -2.89 -0.29 0.00 0.02 0.00 0.00 54.97 51.85 3bb5 s GLU 9 Cb -0.05 -4.03 -0.11 0.00 0.10 0.00 0.00 34.13 30.04 3bb5 s GLU 9 CO -0.08 -1.24 1.53 -2.14 0.02 0.00 0.00 175.26 173.35 3bb5 s PRO 10 N -0.67 4.10 -0.10 0.39 0.02 -1.26 -0.94 135.00 136.55 3bb5 s PRO 10 Ca 0.23 2.59 -0.01 0.00 0.02 0.00 0.00 61.00 63.82 3bb5 s PRO 10 Cb -0.12 -2.98 0.03 0.00 0.02 0.00 0.00 34.50 31.45 3bb5 s PRO 10 CO -0.08 -0.58 -0.00 -2.00 -0.33 0.00 0.00 177.00 174.01 3bb5 s GLU 11 N -1.66 0.74 0.00 5.54 2.56 0.44 -4.60 118.70 121.72 3bb5 s GLU 11 Ca 0.56 -0.03 0.00 0.00 0.00 0.00 0.00 54.97 55.50 3bb5 s GLU 11 Cb -0.47 -1.24 0.00 0.00 2.00 0.00 0.00 34.13 34.42 3bb5 s GLU 11 CO 0.59 -0.35 0.00 0.41 -0.56 0.00 0.00 175.26 175.35 3bb5 n GLY 12 N 5.10 1.99 3.69 -1.50 0.00 -1.26 -4.53 105.19 108.68 3bb5 n GLY 12 Ca -0.08 -2.06 -0.42 0.00 0.00 0.00 0.00 46.02 43.45 3bb5 n GLY 12 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3bb5 s GLU 13 N -2.07 4.37 0.00 1.61 2.56 -1.26 -2.72 118.70 121.19 3bb5 s GLU 13 Ca 0.00 1.60 0.00 0.00 0.00 0.00 0.00 54.97 56.57 3bb5 s GLU 13 Cb 0.00 -3.55 0.00 0.00 2.00 0.00 0.00 34.13 32.58 3bb5 s GLU 13 CO 0.00 -0.41 0.00 0.41 -0.56 0.00 0.00 175.26 174.70 3bb5 n GLY 14 N 3.29 0.75 0.29 -1.50 0.00 -1.26 -5.06 105.19 101.70 3bb5 n GLY 14 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.14 1.31 0.00 4.61 0.00 -1.10 -2.12 120.51 123.07 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 0.05 0.00 0.09 0.00 8.00 -1.26 -1.69 116.55 121.74 3bb5 n ASP 17 Ca 0.00 0.00 -0.05 0.00 0.71 0.00 0.00 54.79 55.45 3bb5 n ASP 17 Cb 0.01 0.00 0.12 0.00 -0.02 0.00 0.00 41.12 41.23 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 0.21 -1.19 -1.24 2.47 -1.85 -2.66 114.38 110.11 3bb5 h ARG 18 Ca 0.00 -0.15 0.00 0.00 -1.26 0.00 0.00 59.98 58.57 3bb5 h ARG 18 Cb 0.00 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.34 3bb5 h ARG 18 CO 0.00 0.76 0.00 -0.89 0.56 0.00 0.00 179.97 180.40 3bb5 n ILE 19 N -3.86 0.27 0.00 2.04 5.41 -0.68 -1.47 119.36 121.07 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 0.62 -0.54 0.00 0.00 -0.71 0.00 0.00 39.64 39.02 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 0.62 0.00 -0.04 0.38 1.02 -1.01 -4.67 120.64 116.95 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 0.17 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.59 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 2.05 0.00 0.62 0.00 -0.54 -2.32 120.51 120.31 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 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.33 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 0.99 0.00 0.07 0.00 0.00 -1.26 -1.70 120.51 118.61 3bb5 n ALA 24 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 3bb5 n ALA 24 Cb 0.21 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.59 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 0.87 -0.44 0.00 2.04 -1.87 -2.07 117.51 116.05 3bb5 h ILE 25 Ca 0.00 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.79 3bb5 h ILE 25 Cb 0.00 0.87 -0.02 0.00 -0.74 0.00 0.00 36.82 36.93 3bb5 h ILE 25 CO 0.00 0.00 -0.03 -0.07 0.00 0.00 0.00 178.15 178.05 3bb5 h LEU 26 N -0.13 0.70 -0.55 1.44 3.38 -1.62 -1.86 115.31 116.66 3bb5 h LEU 26 Ca 0.00 -0.17 0.06 0.00 0.09 0.00 0.00 57.88 57.87 3bb5 h LEU 26 Cb 0.12 -0.19 -0.06 0.00 0.09 0.00 0.00 40.66 40.63 3bb5 h LEU 26 CO -0.01 0.79 0.25 0.44 0.09 0.00 0.00 178.44 179.99 3bb5 h ASP 27 N 0.68 0.32 0.74 -0.43 3.32 -1.79 -1.23 116.42 118.03 3bb5 h ASP 27 Ca 0.13 0.05 -0.08 0.00 0.02 0.00 0.00 57.03 57.15 3bb5 h ASP 27 Cb 0.46 -0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 3bb5 h ASP 27 CO 0.02 0.21 -0.39 1.23 -1.72 0.00 0.00 179.24 178.59 3bb5 h GLY 28 N 0.47 0.00 1.25 2.75 0.00 -1.03 -3.33 103.07 103.18 3bb5 h GLY 28 Ca 0.26 0.00 -0.33 0.00 0.00 0.00 0.00 47.33 47.26 3bb5 h GLY 28 CO -0.22 0.00 -1.51 -2.00 0.00 0.00 0.00 176.54 172.81 3bb5 h LEU 29 N 0.00 0.74 -0.45 3.11 5.85 -1.01 -3.39 115.31 120.15 3bb5 h LEU 29 Ca -0.00 -0.84 0.09 0.00 0.84 0.00 0.00 57.88 57.97 3bb5 h LEU 29 Cb 0.87 -0.24 -0.09 0.00 0.37 0.00 0.00 40.66 41.57 3bb5 h LEU 29 CO 0.05 1.67 -0.16 0.00 -0.34 0.00 0.00 178.44 179.66 3bb5 h ALA 30 N 0.22 0.21 -0.09 1.25 0.00 -1.33 0.65 119.26 120.16 3bb5 h ALA 30 Ca -0.26 0.17 0.03 0.00 0.00 0.00 0.00 54.91 54.85 3bb5 h ALA 30 Cb 2.13 0.43 -0.00 0.00 0.00 0.00 0.00 17.79 20.35 3bb5 h ALA 30 CO 0.25 -0.50 0.23 -1.35 0.00 0.00 0.00 179.25 177.88 3bb5 h PRO 31 N -0.06 0.00 -0.01 0.00 0.11 -1.76 -1.58 132.00 128.71 3bb5 h PRO 31 Ca 0.22 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.33 3bb5 h PRO 31 Cb 0.40 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.51 3bb5 h PRO 31 CO -0.50 0.00 -0.22 0.39 -0.21 0.00 0.00 178.00 177.46 3bb5 n GLU 32 N -3.28 0.80 -3.79 1.05 -0.58 0.21 -4.73 120.64 110.31 3bb5 n GLU 32 Ca -0.00 -0.43 -0.36 0.00 -0.42 0.00 0.00 57.16 55.94 3bb5 n GLU 32 Cb 0.32 -1.49 -0.12 0.00 -0.57 0.00 0.00 31.44 29.58 3bb5 n GLU 32 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 3bb5 s LEU 33 N -2.50 4.92 0.42 -4.62 1.43 -0.59 -5.00 118.68 112.74 3bb5 s LEU 33 Ca 0.25 -1.78 0.22 0.00 -1.03 0.00 0.00 54.13 51.79 3bb5 s LEU 33 Cb 0.19 -1.82 0.88 0.00 0.03 0.00 0.00 46.19 45.48 3bb5 s LEU 33 CO 0.51 -0.47 1.82 1.55 0.23 0.00 0.00 176.35 179.98 3bb5 h PRO 34 N 8.08 0.00 0.00 1.29 0.13 -1.85 -2.50 132.00 137.15 3bb5 h PRO 34 Ca -0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.97 3bb5 h PRO 34 Cb 1.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.19 3bb5 h PRO 34 CO 0.66 0.27 -0.16 0.41 -0.23 0.00 0.00 178.00 178.96 3bb5 n GLY 35 N 0.09 -1.42 3.45 1.56 0.00 -1.26 -4.49 105.19 103.11 3bb5 n GLY 35 Ca -0.00 -0.18 -0.44 0.00 0.00 0.00 0.00 46.02 45.40 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 -3.00 4.98 0.34 0.99 0.20 -0.94 -0.88 118.68 120.37 3bb5 s LEU 36 Ca 0.13 -1.86 0.23 0.00 0.69 0.00 0.00 54.13 53.32 3bb5 s LEU 36 Cb 0.19 -2.40 0.33 0.00 -0.43 0.00 0.00 46.19 43.88 3bb5 s LEU 36 CO 0.58 -1.12 1.50 0.71 -0.29 0.00 0.00 176.35 177.74 3bb5 h THR 37 N 5.85 0.00 -2.38 3.68 1.35 -1.43 -3.46 112.91 116.52 3bb5 h THR 37 Ca 0.07 -0.90 -0.07 0.00 -0.55 0.00 0.00 66.41 64.96 3bb5 h THR 37 Cb 1.03 1.78 -0.23 0.00 -1.73 0.00 0.00 68.15 69.00 3bb5 h THR 37 CO 1.12 0.00 -0.11 -0.70 -0.25 0.00 0.00 175.52 175.57 3bb5 s GLU 38 N -3.22 0.59 -0.13 4.72 2.12 -1.24 -5.01 118.70 116.53 3bb5 s GLU 38 Ca 0.06 0.88 -0.02 0.00 0.36 0.00 0.00 54.97 56.25 3bb5 s GLU 38 Cb 0.07 0.18 0.04 0.00 0.26 0.00 0.00 34.13 34.69 3bb5 s GLU 38 CO 0.69 -0.12 -0.00 0.12 -0.54 0.00 0.00 175.26 175.41 3bb5 s PHE 39 N 0.89 1.02 0.12 5.30 5.36 -1.26 -1.21 117.98 128.21 3bb5 s PHE 39 Ca -0.05 -0.59 0.05 0.00 -0.96 0.00 0.00 56.93 55.38 3bb5 s PHE 39 Cb -0.05 -1.00 -0.04 0.00 -0.34 0.00 0.00 43.02 41.59 3bb5 s PHE 39 CO -0.08 -0.49 -0.13 1.03 -1.46 0.00 0.00 175.22 174.10 3bb5 s ARG 40 N 1.86 1.00 0.01 10.12 1.81 -0.34 -5.00 118.95 128.41 3bb5 s ARG 40 Ca 0.02 -1.26 -0.29 0.00 -1.72 0.00 0.00 55.73 52.49 3bb5 s ARG 40 Cb -0.14 -0.80 0.07 0.00 -0.45 0.00 0.00 34.95 33.63 3bb5 s ARG 40 CO -0.07 0.14 0.65 -3.38 -0.68 0.00 0.00 175.30 171.97 3bb5 s HIS 41 N -2.37 -0.62 -0.60 -0.53 -3.43 -1.26 -0.43 115.29 106.05 3bb5 s HIS 41 Ca 0.09 0.89 0.00 0.00 -0.80 0.00 0.00 55.06 55.24 3bb5 s HIS 41 Cb -0.03 0.45 0.00 0.00 -1.43 0.00 0.00 32.58 31.57 3bb5 s HIS 41 CO 0.02 -0.68 0.00 0.41 -2.00 0.00 0.00 174.74 172.49 3bb5 n GLY 42 N 0.53 -1.30 3.77 -1.38 0.00 -0.78 -5.00 105.19 101.04 3bb5 n GLY 42 Ca -0.18 -1.02 -0.36 0.00 0.00 0.00 0.00 46.02 44.46 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 -1.72 3.54 -0.56 1.61 0.04 -1.26 -2.20 135.00 134.45 3bb5 s PRO 43 Ca 0.00 1.65 -0.24 0.00 0.04 0.00 0.00 61.00 62.46 3bb5 s PRO 43 Cb 0.00 -2.16 0.04 0.00 0.04 0.00 0.00 34.50 32.43 3bb5 s PRO 43 CO 0.00 -0.71 0.92 1.21 0.04 0.00 0.00 177.00 178.47 3bb5 s ASN 44 N -1.64 6.32 0.49 6.66 2.47 -0.04 -4.88 114.94 124.31 3bb5 s ASN 44 Ca 0.69 -0.44 0.27 0.00 0.42 0.00 0.00 52.86 53.79 3bb5 s ASN 44 Cb -0.25 -2.43 1.19 0.00 -1.45 0.00 0.00 41.25 38.32 3bb5 s ASN 44 CO 0.29 -1.23 1.94 0.03 -3.72 0.00 0.00 177.10 174.42 3bb5 h ARG 45 N 9.32 0.00 -6.61 0.43 2.47 -1.93 -3.46 114.38 114.60 3bb5 h ARG 45 Ca -0.26 0.00 -0.45 0.00 -1.26 0.00 0.00 59.98 58.01 3bb5 h ARG 45 Cb 1.07 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.39 3bb5 h ARG 45 CO 1.09 0.16 -0.98 -3.47 0.56 0.00 0.00 179.97 177.33 3bb5 n ASP 46 N -3.43 -4.18 0.16 7.04 2.03 -1.26 -4.81 116.55 112.11 3bb5 n ASP 46 Ca -0.01 -0.90 0.01 0.00 0.52 0.00 0.00 54.79 54.42 3bb5 n ASP 46 Cb 0.34 -1.40 0.31 0.00 -0.72 0.00 0.00 41.12 39.65 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 -0.29 0.05 -0.12 -0.67 0.04 -2.02 -2.27 116.94 111.66 3bb5 h PHE 47 Ca -0.58 -0.01 0.00 0.00 2.80 0.00 0.00 57.97 60.18 3bb5 h PHE 47 Cb 1.25 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 39.39 3bb5 h PHE 47 CO 0.21 0.44 0.00 0.39 -0.60 0.00 0.00 178.31 178.75 3bb5 n GLU 48 N -4.05 1.75 -3.79 1.51 1.02 -1.26 -4.95 120.64 110.88 3bb5 n GLU 48 Ca -0.02 -1.12 -0.27 0.00 -0.02 0.00 0.00 57.16 55.74 3bb5 n GLU 48 Cb 0.44 -1.43 0.04 0.00 -0.02 0.00 0.00 31.44 30.47 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 0.35 -6.04 -0.24 3.49 1.13 -0.85 -4.91 117.38 110.30 3bb5 n GLN 49 Ca 0.17 0.67 0.06 0.00 -1.94 0.00 0.00 57.00 55.96 3bb5 n GLN 49 Cb 0.36 -5.55 0.17 0.00 0.11 0.00 0.00 30.24 25.34 3bb5 n GLN 49 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 3bb5 n LYS 50 N -4.67 2.85 -2.63 -1.09 5.02 -1.26 -4.63 118.16 111.75 3bb5 n LYS 50 Ca -0.04 -2.27 -0.03 0.00 -2.02 0.00 0.00 58.31 53.95 3bb5 n LYS 50 Cb 0.57 -1.43 0.12 0.00 -0.02 0.00 0.00 35.03 34.26 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 0.06 -1.50 -0.02 4.39 3.41 -1.26 -5.02 113.62 113.69 3bb5 n SER 51 Ca 0.14 -2.21 0.02 0.00 -0.26 0.00 0.00 58.87 56.55 3bb5 n SER 51 Cb 0.56 0.73 0.34 0.00 -0.26 0.00 0.00 64.21 65.59 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 1.16 0.58 -0.99 4.33 4.39 -1.96 -2.03 114.58 120.05 3bb5 h GLU 52 Ca -0.40 -0.08 0.37 0.00 0.34 0.00 0.00 59.36 59.60 3bb5 h GLU 52 Cb 1.29 -0.11 -0.17 0.00 -0.10 0.00 0.00 28.75 29.66 3bb5 h GLU 52 CO -0.16 0.48 0.48 -0.09 -1.16 0.00 0.00 179.01 178.56 3bb5 h ARG 53 N 0.57 0.08 -3.42 2.33 2.43 -1.96 -3.36 114.38 111.05 3bb5 h ARG 53 Ca 0.14 -0.00 -0.70 0.00 -0.81 0.00 0.00 59.98 58.61 3bb5 h ARG 53 Cb 0.13 -0.02 -0.36 0.00 -0.42 0.00 0.00 29.97 29.30 3bb5 h ARG 53 CO -0.01 0.05 -0.24 0.71 -1.51 0.00 0.00 179.97 178.96 3bb5 s TYR 54 N -5.62 3.64 -0.70 2.20 2.02 -0.76 -4.50 117.35 113.63 3bb5 s TYR 54 Ca -0.10 -2.89 0.20 0.00 -0.37 0.00 0.00 57.07 53.91 3bb5 s TYR 54 Cb 0.32 -3.20 0.84 0.00 -0.40 0.00 0.00 41.96 39.53 3bb5 s TYR 54 CO 0.78 -0.77 1.62 -0.35 -1.57 0.00 0.00 175.55 175.26 3bb5 n PRO 55 N 2.85 0.12 -3.85 -1.71 -0.04 -1.23 -4.55 135.00 126.59 3bb5 n PRO 55 Ca 0.15 0.34 -0.11 0.00 -0.04 0.00 0.00 63.50 63.84 3bb5 n PRO 55 Cb 0.37 -1.72 -0.10 0.00 -0.04 0.00 0.00 33.50 32.02 3bb5 n PRO 55 CO 0.00 0.00 0.00 -0.47 -0.04 0.00 0.00 175.50 174.99 3bb5 s TYR 56 N -3.18 0.01 0.32 0.54 5.04 -1.26 -0.86 117.35 117.96 3bb5 s TYR 56 Ca 0.06 -0.09 -0.18 0.00 -2.44 0.00 0.00 57.07 54.42 3bb5 s TYR 56 Cb 0.10 -0.03 0.06 0.00 0.35 0.00 0.00 41.96 42.44 3bb5 s TYR 56 CO 0.35 -0.32 0.88 0.20 -1.34 0.00 0.00 175.55 175.32 3bb5 s GLY 57 N -1.45 0.29 0.08 8.97 0.00 -0.94 -1.21 107.32 113.07 3bb5 s GLY 57 Ca -0.14 -0.62 -0.15 0.00 0.00 0.00 0.00 44.72 43.81 3bb5 s GLY 57 CO 0.02 0.65 0.35 -0.11 0.00 0.00 0.00 173.10 174.00 3bb5 s PHE 58 N -2.23 -0.15 -0.07 1.90 -0.12 -0.21 -1.86 117.98 115.25 3bb5 s PHE 58 Ca 0.18 -0.06 0.03 0.00 -0.05 0.00 0.00 56.93 57.03 3bb5 s PHE 58 Cb -0.04 0.16 0.00 0.00 -0.63 0.00 0.00 43.02 42.52 3bb5 s PHE 58 CO 0.09 -0.60 -0.17 -1.17 -0.05 0.00 0.00 175.22 173.33 3bb5 s LEU 59 N -2.41 1.85 -0.13 -1.99 2.96 0.42 -1.00 118.68 118.38 3bb5 s LEU 59 Ca -0.01 -0.39 0.02 0.00 -0.22 0.00 0.00 54.13 53.53 3bb5 s LEU 59 Cb 0.01 -1.04 -0.00 0.00 0.50 0.00 0.00 46.19 45.66 3bb5 s LEU 59 CO -0.07 0.10 -0.19 0.00 -1.32 0.00 0.00 176.35 174.87 3bb5 s THR 61 N 0.55 5.25 0.00 0.00 2.01 -0.35 -0.75 115.64 122.36 3bb5 s THR 61 Ca -0.12 0.42 0.05 0.00 0.31 0.00 0.00 61.69 62.36 3bb5 s THR 61 Cb -0.16 -3.62 -0.03 0.00 0.01 0.00 0.00 72.50 68.69 3bb5 s THR 61 CO 0.04 0.24 -0.14 -0.36 -0.69 0.00 0.00 174.62 173.71 3bb5 s PHE 62 N 1.58 2.68 0.37 4.92 0.08 0.14 -1.34 117.98 126.41 3bb5 s PHE 62 Ca 0.12 -0.17 0.09 0.00 0.12 0.00 0.00 56.93 57.09 3bb5 s PHE 62 Cb -0.15 -1.55 0.71 0.00 -0.57 0.00 0.00 43.02 41.46 3bb5 s PHE 62 CO 0.08 0.26 1.86 1.15 -0.10 0.00 0.00 175.22 178.47 3bb5 h THR 63 N 4.02 1.21 -2.52 0.64 2.02 -1.31 -1.19 112.91 115.78 3bb5 h THR 63 Ca -0.47 -0.98 0.15 0.00 0.77 0.00 0.00 66.41 65.88 3bb5 h THR 63 Cb 1.16 1.35 -0.04 0.00 -1.74 0.00 0.00 68.15 68.87 3bb5 h THR 63 CO 0.50 0.30 0.53 1.51 0.37 0.00 0.00 175.52 178.73 3bb5 s ASP 64 N -6.88 -0.04 0.36 4.18 1.47 -1.26 -4.58 116.67 109.91 3bb5 s ASP 64 Ca -0.05 -0.65 0.04 0.00 1.18 0.00 0.00 52.55 53.08 3bb5 s ASP 64 Cb 0.15 0.53 0.68 0.00 -0.34 0.00 0.00 42.92 43.93 3bb5 s ASP 64 CO 0.74 -1.03 1.96 0.50 0.68 0.00 0.00 175.17 178.02 3bb5 h LYS 65 N 2.00 0.62 -0.69 2.11 1.63 -1.92 -2.30 116.57 118.02 3bb5 h LYS 65 Ca -0.27 -0.08 -0.02 0.00 -0.85 0.00 0.00 60.65 59.43 3bb5 h LYS 65 Cb 1.22 -0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.70 3bb5 h LYS 65 CO 0.34 0.51 0.33 0.00 -3.45 0.00 0.00 179.45 177.17 3bb5 h ALA 66 N 1.59 1.29 -0.24 5.00 0.00 -1.98 -0.16 119.26 124.76 3bb5 h ALA 66 Ca 0.15 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3bb5 h ALA 66 Cb 0.11 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3bb5 h ALA 66 CO -0.02 0.55 -0.02 0.00 0.00 0.00 0.00 179.25 179.76 3bb5 h ALA 67 N 1.39 0.33 -0.93 0.00 0.00 -1.80 -1.25 119.26 117.01 3bb5 h ALA 67 Ca 0.24 -0.24 0.01 0.00 0.00 0.00 0.00 54.91 54.93 3bb5 h ALA 67 Cb 0.10 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 17.75 3bb5 h ALA 67 CO -0.03 0.08 0.61 1.25 0.00 0.00 0.00 179.25 181.16 3bb5 h LEU 68 N 0.20 1.05 -0.68 0.00 5.85 -1.19 -2.53 115.31 118.01 3bb5 h LEU 68 Ca 0.07 -0.02 -0.11 0.00 0.84 0.00 0.00 57.88 58.65 3bb5 h LEU 68 Cb 0.45 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 3bb5 h LEU 68 CO 0.02 0.76 -0.21 0.44 -0.34 0.00 0.00 178.44 179.10 3bb5 h ASP 69 N 1.24 0.81 -0.69 1.25 3.32 -0.88 -0.29 116.42 121.18 3bb5 h ASP 69 Ca 0.34 -0.29 -0.04 0.00 0.02 0.00 0.00 57.03 57.06 3bb5 h ASP 69 Cb -0.12 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.18 3bb5 h ASP 69 CO -0.08 1.00 0.26 0.00 -1.72 0.00 0.00 179.24 178.70 3bb5 h ALA 70 N 1.06 0.89 -0.02 3.45 0.00 -1.04 -1.65 119.26 121.95 3bb5 h ALA 70 Ca 0.10 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 3bb5 h ALA 70 Cb 0.73 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 3bb5 h ALA 70 CO 0.06 0.53 0.01 -0.92 0.00 0.00 0.00 179.25 178.93 3bb5 h TYR 71 N 0.98 0.03 -0.46 0.00 3.20 -1.37 -2.67 116.97 116.68 3bb5 h TYR 71 Ca 0.23 -0.00 0.09 0.00 3.14 0.00 0.00 58.73 62.18 3bb5 h TYR 71 Cb 0.23 -0.01 -0.10 0.00 1.54 0.00 0.00 36.73 38.40 3bb5 h TYR 71 CO 0.02 0.19 -0.33 0.00 -1.64 0.00 0.00 178.16 176.40 3bb5 h ALA 72 N 0.84 -0.13 0.00 1.82 0.00 -0.64 -2.57 119.26 118.57 3bb5 h ALA 72 Ca 0.01 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.04 3bb5 h ALA 72 Cb 0.18 0.73 0.00 0.00 0.00 0.00 0.00 17.79 18.70 3bb5 h ALA 72 CO -0.00 -0.71 -0.00 1.33 0.00 0.00 0.00 179.25 179.87 3bb5 n VAL 73 N -5.42 0.17 -1.92 0.00 0.24 -0.66 -4.59 118.33 106.16 3bb5 n VAL 73 Ca 0.02 -0.08 -0.42 0.00 -2.04 0.00 0.00 64.34 61.82 3bb5 n VAL 73 Cb 0.34 -0.52 -0.03 0.00 -1.47 0.00 0.00 33.84 32.16 3bb5 n VAL 73 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 3bb5 s HIS 74 N -3.03 2.35 0.58 6.34 5.04 -0.97 -4.88 115.29 120.72 3bb5 s HIS 74 Ca 0.13 0.28 0.27 0.00 -1.54 0.00 0.00 55.06 54.20 3bb5 s HIS 74 Cb 0.17 -3.98 1.66 0.00 0.04 0.00 0.00 32.58 30.47 3bb5 s HIS 74 CO 0.55 -3.96 2.17 -1.00 -2.34 0.00 0.00 174.74 170.16 3bb5 h PRO 75 N 8.47 0.00 -0.04 2.88 0.13 -1.89 -1.55 132.00 140.00 3bb5 h PRO 75 Ca -0.43 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 64.47 3bb5 h PRO 75 Cb 1.20 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.34 3bb5 h PRO 75 CO 0.93 0.00 -0.93 1.15 -0.23 0.00 0.00 178.00 178.93 3bb5 h THR 76 N 0.00 1.33 -0.57 1.56 2.02 -1.94 -1.94 112.91 113.36 3bb5 h THR 76 Ca 0.04 -2.26 -0.02 0.00 0.77 0.00 0.00 66.41 64.95 3bb5 h THR 76 Cb 0.23 2.29 -0.03 0.00 -1.74 0.00 0.00 68.15 68.91 3bb5 h THR 76 CO -0.00 0.69 0.28 -0.74 0.37 0.00 0.00 175.52 176.12 3bb5 h HIS 77 N 0.35 0.83 -0.78 3.16 -0.00 -1.58 -2.73 115.15 114.40 3bb5 h HIS 77 Ca -0.09 -0.04 -0.03 0.00 -0.00 0.00 0.00 60.37 60.21 3bb5 h HIS 77 Cb 1.56 -0.26 -0.04 0.00 -0.00 0.00 0.00 27.41 28.68 3bb5 h HIS 77 CO 0.08 0.63 0.36 1.96 -0.00 0.00 0.00 177.93 180.96 3bb5 h GLN 78 N 0.78 1.13 -0.04 5.26 1.08 -1.31 0.44 115.11 122.45 3bb5 h GLN 78 Ca 0.20 -0.18 0.03 0.00 -1.45 0.00 0.00 58.65 57.25 3bb5 h GLN 78 Cb 0.12 -0.20 -0.04 0.00 -0.05 0.00 0.00 27.48 27.31 3bb5 h GLN 78 CO -0.02 0.89 -0.16 -0.09 -0.95 0.00 0.00 178.83 178.50 3bb5 h ARG 79 N 1.11 -0.23 -0.55 1.46 2.43 -1.34 -0.09 114.38 117.16 3bb5 h ARG 79 Ca 0.27 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.42 3bb5 h ARG 79 Cb 0.14 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.72 3bb5 h ARG 79 CO -0.03 -0.15 0.24 0.00 -1.51 0.00 0.00 179.97 178.52 3bb5 h ALA 80 N 0.73 0.72 -0.55 2.80 0.00 -1.15 -2.95 119.26 118.86 3bb5 h ALA 80 Ca 0.07 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3bb5 h ALA 80 Cb 0.33 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 3bb5 h ALA 80 CO -0.18 0.31 0.28 0.78 0.00 0.00 0.00 179.25 180.43 3bb5 h GLY 81 N 0.75 0.81 -2.10 0.00 0.00 0.04 -2.40 103.07 100.17 3bb5 h GLY 81 Ca 0.19 -0.36 0.00 0.00 0.00 0.00 0.00 47.33 47.16 3bb5 h GLY 81 CO -0.02 0.35 0.00 0.61 0.00 0.00 0.00 176.54 177.48 3bb5 n GLY 82 N -1.23 0.46 1.85 4.60 0.00 -0.06 -1.93 105.19 108.87 3bb5 n GLY 82 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 0.95 0.00 -0.10 0.99 4.77 -0.90 -1.87 117.00 120.83 3bb5 n LEU 84 Ca 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 56.01 55.92 3bb5 n LEU 84 Cb 0.11 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.20 3bb5 n LEU 84 CO 0.00 0.00 0.70 0.58 -1.33 0.00 0.00 177.39 177.34 3bb5 h VAL 85 N 0.00 0.38 0.00 4.08 2.07 -1.68 -0.79 116.25 120.31 3bb5 h VAL 85 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 3bb5 h VAL 85 Cb 0.00 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 30.15 3bb5 h VAL 85 CO 0.00 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.59 3bb5 n ALA 86 N -2.88 1.70 1.04 1.67 0.00 -0.78 -2.43 120.51 118.83 3bb5 n ALA 86 Ca 0.01 0.03 0.11 0.00 0.00 0.00 0.00 53.44 53.60 3bb5 n ALA 86 Cb 0.30 -1.34 0.08 0.00 0.00 0.00 0.00 19.45 18.48 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 -1.98 1.08 -4.79 0.00 7.64 -0.36 -4.97 113.62 110.24 3bb5 n SER 87 Ca 0.03 -0.89 -0.22 0.00 1.01 0.00 0.00 58.87 58.80 3bb5 n SER 87 Cb 0.22 0.56 -0.05 0.00 -1.01 0.00 0.00 64.21 63.93 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 -3.85 4.15 -1.43 0.00 3.52 -0.11 -2.05 118.95 119.18 3bb5 s ARG 89 Ca 0.35 2.52 -0.00 0.00 -0.13 0.00 0.00 55.73 58.47 3bb5 s ARG 89 Cb -0.06 -3.69 0.00 0.00 -1.56 0.00 0.00 34.95 29.64 3bb5 s ARG 89 CO 0.24 -0.83 0.01 0.09 -0.81 0.00 0.00 175.30 174.00 3bb5 n ASN 90 N 5.97 -4.94 0.00 -2.12 3.02 -1.26 -1.69 115.26 114.24 3bb5 n ASN 90 Ca 0.18 0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.81 3bb5 n ASN 90 Cb 0.39 -4.14 0.00 0.00 -0.61 0.00 0.00 39.78 35.42 3bb5 n ASN 90 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3bb5 n GLY 91 N -0.92 1.14 0.16 7.41 0.00 -0.87 -3.35 105.19 108.75 3bb5 n GLY 91 Ca -0.20 -0.58 0.13 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.08 1.00 -0.01 4.61 0.00 -1.82 -2.52 119.26 120.44 3bb5 h ALA 92 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3bb5 h ALA 92 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 3bb5 h ALA 92 CO 0.00 0.00 0.07 -0.44 0.00 0.00 0.00 179.25 178.88 3bb5 h ASP 93 N 0.00 0.00 -0.55 0.00 5.19 -1.73 -2.69 116.42 116.64 3bb5 h ASP 93 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 3bb5 h ASP 93 Cb 0.57 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.08 3bb5 h ASP 93 CO 0.00 0.00 0.00 0.61 -3.12 0.00 0.00 179.24 176.73 3bb5 n GLY 94 N -1.13 2.87 2.88 2.75 0.00 -0.68 -4.83 105.19 107.05 3bb5 n GLY 94 Ca -0.03 -0.87 -0.24 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.57 0.78 -0.16 -0.61 1.01 -1.01 -0.54 121.20 118.10 3bb5 s ILE 95 Ca 0.51 -0.18 -0.14 0.00 0.00 0.00 0.00 60.65 60.85 3bb5 s ILE 95 Cb 0.39 -0.82 -0.05 0.00 0.01 0.00 0.00 42.46 41.99 3bb5 s ILE 95 CO 0.16 0.31 0.30 -0.22 0.00 0.00 0.00 174.94 175.50 3bb5 s LEU 96 N 1.48 4.24 -0.16 2.97 2.96 -1.26 -5.01 118.68 123.90 3bb5 s LEU 96 Ca -0.01 0.51 -0.00 0.00 -0.22 0.00 0.00 54.13 54.41 3bb5 s LEU 96 Cb -0.13 -2.39 0.04 0.00 0.50 0.00 0.00 46.19 44.21 3bb5 s LEU 96 CO -0.04 0.09 -0.07 -0.69 -1.32 0.00 0.00 176.35 174.32 3bb5 s VAL 97 N 0.53 1.20 0.02 1.68 1.01 -1.26 -4.22 120.40 119.36 3bb5 s VAL 97 Ca 0.17 -0.64 -0.00 0.00 0.00 0.00 0.00 61.98 61.50 3bb5 s VAL 97 Cb -0.13 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 3bb5 s VAL 97 CO 0.04 0.18 0.13 -0.69 0.00 0.00 0.00 175.10 174.76 3bb5 s VAL 98 N 1.60 4.97 -0.52 2.92 1.01 0.04 -4.97 120.40 125.46 3bb5 s VAL 98 Ca 0.01 -0.41 0.04 0.00 0.00 0.00 0.00 61.98 61.62 3bb5 s VAL 98 Cb -0.15 -3.33 0.15 0.00 0.00 0.00 0.00 36.38 33.05 3bb5 s VAL 98 CO -0.08 0.27 0.35 -1.81 0.00 0.00 0.00 175.10 173.83 3bb5 s ASP 99 N -2.02 3.51 -0.06 3.32 1.01 -1.26 -1.09 116.67 120.08 3bb5 s ASP 99 Ca 0.27 -3.15 -0.30 0.00 0.71 0.00 0.00 52.55 50.09 3bb5 s ASP 99 Cb -0.12 -1.10 -0.03 0.00 1.01 0.00 0.00 42.92 42.67 3bb5 s ASP 99 CO 0.19 -0.18 1.27 -0.76 0.21 0.00 0.00 175.17 175.89 3bb5 s LEU 100 N -0.33 4.27 -0.40 1.23 1.43 -0.27 -4.85 118.68 119.76 3bb5 s LEU 100 Ca 0.24 1.87 -0.20 0.00 -1.03 0.00 0.00 54.13 55.01 3bb5 s LEU 100 Cb -0.11 -3.55 0.01 0.00 0.03 0.00 0.00 46.19 42.57 3bb5 s LEU 100 CO -0.10 -0.65 0.59 -0.70 0.23 0.00 0.00 176.35 175.71 3bb5 s GLU 101 N 2.51 3.42 0.00 1.70 2.12 -1.26 -1.22 118.70 125.97 3bb5 s GLU 101 Ca 0.58 -0.28 0.00 0.00 0.36 0.00 0.00 54.97 55.63 3bb5 s GLU 101 Cb -0.26 -3.89 0.00 0.00 0.26 0.00 0.00 34.13 30.24 3bb5 s GLU 101 CO 0.22 -0.85 0.47 1.33 -0.54 0.00 0.00 175.26 175.89