#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 -0.38 -0.36 0.99 1.43 -0.48 -4.04 118.68 115.84 3bb5 s LEU 2 Ca 0.00 0.59 -0.11 0.00 -1.03 0.00 0.00 54.13 53.58 3bb5 s LEU 2 Cb 0.00 1.53 0.02 0.00 0.03 0.00 0.00 46.19 47.77 3bb5 s LEU 2 CO 0.00 -0.09 0.19 -0.31 0.23 0.00 0.00 176.35 176.37 3bb5 s TYR 3 N 1.46 3.23 -0.44 0.29 1.51 -0.18 -0.18 117.35 123.04 3bb5 s TYR 3 Ca -0.07 -0.91 -0.16 0.00 -1.01 0.00 0.00 57.07 54.92 3bb5 s TYR 3 Cb -0.03 -2.42 0.04 0.00 -0.11 0.00 0.00 41.96 39.44 3bb5 s TYR 3 CO -0.14 -0.62 0.37 -1.58 -1.11 0.00 0.00 175.55 172.47 3bb5 s HIS 4 N 1.56 3.23 -0.15 2.71 2.46 0.13 -1.04 115.29 124.19 3bb5 s HIS 4 Ca 0.02 -0.71 -0.03 0.00 0.47 0.00 0.00 55.06 54.82 3bb5 s HIS 4 Cb -0.19 -2.90 -0.02 0.00 -0.13 0.00 0.00 32.58 29.33 3bb5 s HIS 4 CO 0.06 -0.71 -0.06 -1.17 -2.47 0.00 0.00 174.74 170.40 3bb5 s LEU 5 N 1.75 3.09 0.38 8.88 2.96 -0.60 -0.68 118.68 134.46 3bb5 s LEU 5 Ca 0.06 -0.20 0.04 0.00 -0.22 0.00 0.00 54.13 53.81 3bb5 s LEU 5 Cb -0.21 -1.74 -0.06 0.00 0.50 0.00 0.00 46.19 44.69 3bb5 s LEU 5 CO 0.09 0.16 0.05 -0.69 -1.32 0.00 0.00 176.35 174.64 3bb5 s VAL 6 N 0.42 1.31 -0.26 1.68 1.01 -0.31 -1.39 120.40 122.86 3bb5 s VAL 6 Ca -0.05 -2.00 -0.26 0.00 0.00 0.00 0.00 61.98 59.66 3bb5 s VAL 6 Cb -0.15 -2.70 0.15 0.00 0.00 0.00 0.00 36.38 33.68 3bb5 s VAL 6 CO 0.03 0.00 1.17 -0.76 0.00 0.00 0.00 175.10 175.54 3bb5 s LEU 8 N -3.62 -0.29 -0.72 3.92 1.43 0.07 -0.70 118.68 118.78 3bb5 s LEU 8 Ca 0.30 0.50 0.00 0.00 -1.03 0.00 0.00 54.13 53.91 3bb5 s LEU 8 Cb 0.07 1.59 0.18 0.00 0.03 0.00 0.00 46.19 48.06 3bb5 s LEU 8 CO 0.14 -0.14 0.54 -0.70 0.23 0.00 0.00 176.35 176.43 3bb5 s GLU 9 N -0.17 2.70 0.46 1.70 2.12 -0.27 -3.41 118.70 121.82 3bb5 s GLU 9 Ca 0.04 -2.99 -0.24 0.00 0.36 0.00 0.00 54.97 52.14 3bb5 s GLU 9 Cb -0.04 -3.68 -0.08 0.00 0.26 0.00 0.00 34.13 30.59 3bb5 s GLU 9 CO -0.08 -1.22 1.27 -2.30 -0.54 0.00 0.00 175.26 172.39 3bb5 n PRO 10 N 2.69 1.81 -3.68 4.30 -0.02 -1.26 -0.73 135.00 138.10 3bb5 n PRO 10 Ca 0.15 0.65 -0.14 0.00 -2.02 0.00 0.00 63.50 62.13 3bb5 n PRO 10 Cb 0.36 -2.41 -0.14 0.00 -0.02 0.00 0.00 33.50 31.29 3bb5 n PRO 10 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3bb5 s GLU 11 N -2.40 0.11 0.00 -0.52 2.12 0.02 -4.53 118.70 113.51 3bb5 s GLU 11 Ca 0.64 0.61 0.00 0.00 0.36 0.00 0.00 54.97 56.58 3bb5 s GLU 11 Cb -0.48 -0.14 0.00 0.00 0.26 0.00 0.00 34.13 33.77 3bb5 s GLU 11 CO 0.55 -0.26 0.00 0.41 -0.54 0.00 0.00 175.26 175.43 3bb5 n GLY 12 N 5.02 1.24 3.74 -1.50 0.00 -1.26 -4.52 105.19 107.92 3bb5 n GLY 12 Ca -0.11 -2.02 -0.42 0.00 0.00 0.00 0.00 46.02 43.47 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 -1.87 4.20 -1.78 1.61 -1.05 -1.26 -2.69 118.70 115.86 3bb5 s GLU 13 Ca 0.00 2.43 0.00 0.00 -0.15 0.00 0.00 54.97 57.25 3bb5 s GLU 13 Cb 0.00 -3.08 0.00 0.00 -0.44 0.00 0.00 34.13 30.61 3bb5 s GLU 13 CO 0.00 -0.54 0.00 0.41 0.95 0.00 0.00 175.26 176.08 3bb5 n GLY 14 N 2.45 1.22 0.40 -3.83 0.00 -1.26 -5.05 105.19 99.12 3bb5 n GLY 14 Ca 0.09 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 0.55 1.57 0.00 4.61 0.00 -1.09 -2.43 120.51 123.72 3bb5 n ALA 15 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.26 3bb5 n ALA 15 Cb 0.60 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.05 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 0.17 0.00 -0.16 0.00 9.92 -1.26 -1.32 116.55 123.90 3bb5 n ASP 17 Ca 0.00 0.00 -0.11 0.00 -0.53 0.00 0.00 54.79 54.15 3bb5 n ASP 17 Cb 0.07 0.00 -0.00 0.00 -0.64 0.00 0.00 41.12 40.55 3bb5 n ASP 17 CO 0.00 0.00 0.00 -0.09 0.13 0.00 0.00 177.20 177.24 3bb5 h ARG 18 N 0.00 0.99 -1.28 -1.24 2.43 -1.89 -1.96 114.38 111.44 3bb5 h ARG 18 Ca 0.00 -0.42 0.00 0.00 -0.81 0.00 0.00 59.98 58.75 3bb5 h ARG 18 Cb 0.00 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.51 3bb5 h ARG 18 CO 0.00 1.10 0.00 -0.89 -1.51 0.00 0.00 179.97 178.67 3bb5 n ILE 19 N -4.13 0.05 0.00 1.20 5.41 -0.43 -1.18 119.36 120.28 3bb5 n ILE 19 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 3bb5 n ILE 19 Cb 0.45 -0.36 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 0.79 0.00 0.00 0.38 4.71 -0.74 -4.72 120.64 121.06 3bb5 n GLU 21 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.15 3bb5 n GLU 21 Cb 0.03 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.46 3bb5 n GLU 21 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3bb5 n ALA 22 N 0.00 1.55 0.00 0.62 0.00 -0.32 -1.18 120.51 121.18 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 0.95 0.00 -0.10 0.00 0.00 -1.26 -1.15 120.51 118.96 3bb5 n ALA 24 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 3bb5 n ALA 24 Cb 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.46 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 1.18 -0.37 0.00 2.04 -1.55 -2.62 117.51 116.21 3bb5 h ILE 25 Ca 0.00 -0.57 -0.11 0.00 1.00 0.00 0.00 64.86 65.18 3bb5 h ILE 25 Cb 0.00 1.01 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 3bb5 h ILE 25 CO 0.00 0.20 -0.21 -0.07 0.00 0.00 0.00 178.15 178.07 3bb5 h LEU 26 N 0.33 0.71 -1.00 1.44 3.38 -1.40 -2.28 115.31 116.48 3bb5 h LEU 26 Ca 0.10 -0.24 0.10 0.00 0.09 0.00 0.00 57.88 57.92 3bb5 h LEU 26 Cb 0.20 -0.19 -0.08 0.00 0.09 0.00 0.00 40.66 40.67 3bb5 h LEU 26 CO -0.01 0.91 0.64 0.44 0.09 0.00 0.00 178.44 180.51 3bb5 h ASP 27 N 0.62 0.97 -0.40 -0.43 3.32 -1.81 -1.48 116.42 117.21 3bb5 h ASP 27 Ca 0.09 0.03 -0.12 0.00 0.02 0.00 0.00 57.03 57.05 3bb5 h ASP 27 Cb 0.69 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.06 3bb5 h ASP 27 CO 0.05 0.55 -0.22 1.23 -1.72 0.00 0.00 179.24 179.14 3bb5 h GLY 28 N 1.06 0.98 0.92 2.75 0.00 -1.25 -3.30 103.07 104.24 3bb5 h GLY 28 Ca 0.47 -0.85 -0.10 0.00 0.00 0.00 0.00 47.33 46.85 3bb5 h GLY 28 CO -0.23 0.78 -0.23 -2.00 0.00 0.00 0.00 176.54 174.86 3bb5 h LEU 29 N 0.78 0.67 -0.72 3.11 5.85 -0.82 -3.38 115.31 120.79 3bb5 h LEU 29 Ca 0.10 -0.45 0.14 0.00 0.84 0.00 0.00 57.88 58.51 3bb5 h LEU 29 Cb 0.77 -0.19 -0.14 0.00 0.37 0.00 0.00 40.66 41.48 3bb5 h LEU 29 CO 0.06 0.98 -0.23 0.00 -0.34 0.00 0.00 178.44 178.91 3bb5 h ALA 30 N 0.71 0.34 0.00 1.25 0.00 -1.36 0.11 119.26 120.30 3bb5 h ALA 30 Ca 0.05 0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.22 3bb5 h ALA 30 Cb 0.78 0.64 0.00 0.00 0.00 0.00 0.00 17.79 19.21 3bb5 h ALA 30 CO 0.06 -0.49 0.00 -2.30 0.00 0.00 0.00 179.25 176.52 3bb5 n PRO 31 N -5.48 0.13 0.00 0.00 -0.02 -1.26 -1.88 135.00 126.49 3bb5 n PRO 31 Ca 0.09 0.58 0.12 0.00 -2.02 0.00 0.00 63.50 62.26 3bb5 n PRO 31 Cb 0.38 -1.89 0.12 0.00 -0.02 0.00 0.00 33.50 32.09 3bb5 n PRO 31 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3bb5 n GLU 32 N -2.16 1.35 -3.95 -0.52 -0.58 0.37 -4.74 120.64 110.41 3bb5 n GLU 32 Ca -0.01 -1.06 -0.33 0.00 -0.42 0.00 0.00 57.16 55.34 3bb5 n GLU 32 Cb 0.07 -1.48 -0.14 0.00 -0.57 0.00 0.00 31.44 29.32 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 -2.37 4.32 0.46 -4.62 1.43 -0.79 -5.01 118.68 112.10 3bb5 s LEU 33 Ca 0.22 -1.72 0.15 0.00 -1.03 0.00 0.00 54.13 51.76 3bb5 s LEU 33 Cb 0.19 -1.67 1.04 0.00 0.03 0.00 0.00 46.19 45.78 3bb5 s LEU 33 CO 0.50 -0.34 2.01 1.55 0.23 0.00 0.00 176.35 180.31 3bb5 h PRO 34 N 7.84 0.00 0.00 1.29 0.13 -1.85 -2.46 132.00 136.95 3bb5 h PRO 34 Ca -0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.99 3bb5 h PRO 34 Cb 1.04 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.17 3bb5 h PRO 34 CO 0.55 0.16 0.00 0.41 -0.23 0.00 0.00 178.00 178.89 3bb5 n GLY 35 N -1.06 -1.25 3.30 1.56 0.00 -1.26 -4.52 105.19 101.97 3bb5 n GLY 35 Ca -0.02 -0.14 -0.45 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 -2.55 6.21 0.32 0.99 0.20 -0.93 -1.15 118.68 121.78 3bb5 s LEU 36 Ca 0.29 -1.96 0.20 0.00 0.69 0.00 0.00 54.13 53.34 3bb5 s LEU 36 Cb 0.20 -2.18 0.16 0.00 -0.43 0.00 0.00 46.19 43.94 3bb5 s LEU 36 CO 0.45 -0.79 1.41 0.71 -0.29 0.00 0.00 176.35 177.84 3bb5 h THR 37 N 5.74 0.33 -2.09 3.68 1.35 -1.38 -3.45 112.91 117.08 3bb5 h THR 37 Ca -0.22 -1.50 -0.03 0.00 -0.55 0.00 0.00 66.41 64.12 3bb5 h THR 37 Cb 1.09 2.08 -0.22 0.00 -1.73 0.00 0.00 68.15 69.37 3bb5 h THR 37 CO 0.97 0.19 0.03 -0.70 -0.25 0.00 0.00 175.52 175.76 3bb5 s GLU 38 N -3.12 0.73 -0.08 4.72 2.12 -1.24 -5.01 118.70 116.82 3bb5 s GLU 38 Ca 0.04 1.05 0.01 0.00 0.36 0.00 0.00 54.97 56.44 3bb5 s GLU 38 Cb 0.07 0.26 0.02 0.00 0.26 0.00 0.00 34.13 34.73 3bb5 s GLU 38 CO 0.72 -0.12 -0.08 0.12 -0.54 0.00 0.00 175.26 175.36 3bb5 s PHE 39 N 0.96 1.25 -0.01 5.30 5.36 -1.26 -1.53 117.98 128.05 3bb5 s PHE 39 Ca -0.05 -0.50 -0.03 0.00 -0.96 0.00 0.00 56.93 55.40 3bb5 s PHE 39 Cb -0.05 -1.01 0.00 0.00 -0.34 0.00 0.00 43.02 41.62 3bb5 s PHE 39 CO -0.09 -0.33 0.06 1.03 -1.46 0.00 0.00 175.22 174.43 3bb5 s ARG 40 N 1.13 0.18 -0.00 10.12 1.81 -0.76 -5.02 118.95 126.41 3bb5 s ARG 40 Ca -0.06 -0.11 -0.11 0.00 -1.72 0.00 0.00 55.73 53.72 3bb5 s ARG 40 Cb -0.14 0.07 0.01 0.00 -0.45 0.00 0.00 34.95 34.44 3bb5 s ARG 40 CO -0.01 -0.03 0.22 -3.38 -0.68 0.00 0.00 175.30 171.42 3bb5 s HIS 41 N -0.45 -0.06 0.00 -0.53 -3.43 -1.26 -0.91 115.29 108.65 3bb5 s HIS 41 Ca -0.05 0.04 0.00 0.00 -0.80 0.00 0.00 55.06 54.25 3bb5 s HIS 41 Cb -0.03 0.02 0.00 0.00 -1.43 0.00 0.00 32.58 31.14 3bb5 s HIS 41 CO 0.00 -0.34 0.00 0.41 -2.00 0.00 0.00 174.74 172.81 3bb5 n GLY 42 N 1.32 -0.60 3.76 -1.38 0.00 -0.77 -5.02 105.19 102.49 3bb5 n GLY 42 Ca -0.22 -0.98 -0.38 0.00 0.00 0.00 0.00 46.02 44.44 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 3.35 -0.53 1.61 0.04 -1.26 -2.20 135.00 134.00 3bb5 s PRO 43 Ca 0.00 2.10 -0.26 0.00 0.04 0.00 0.00 61.00 62.87 3bb5 s PRO 43 Cb 0.00 -2.32 0.03 0.00 0.04 0.00 0.00 34.50 32.26 3bb5 s PRO 43 CO 0.00 -0.98 1.04 1.21 0.04 0.00 0.00 177.00 178.31 3bb5 s ASN 44 N -1.07 6.44 0.43 6.66 2.47 -0.44 -4.88 114.94 124.55 3bb5 s ASN 44 Ca 0.69 -0.02 0.28 0.00 0.42 0.00 0.00 52.86 54.23 3bb5 s ASN 44 Cb -0.37 -2.49 0.96 0.00 -1.45 0.00 0.00 41.25 37.91 3bb5 s ASN 44 CO 0.44 -1.28 1.81 0.03 -3.72 0.00 0.00 177.10 174.39 3bb5 h ARG 45 N 9.33 0.00 -7.00 0.43 2.47 -1.94 -3.46 114.38 114.21 3bb5 h ARG 45 Ca -0.25 0.00 -0.55 0.00 -1.26 0.00 0.00 59.98 57.93 3bb5 h ARG 45 Cb 1.07 0.00 -0.05 0.00 -1.65 0.00 0.00 29.97 29.34 3bb5 h ARG 45 CO 1.11 0.00 -0.90 -3.47 0.56 0.00 0.00 179.97 177.27 3bb5 n ASP 46 N -2.83 -2.89 0.26 7.04 2.03 -1.26 -4.76 116.55 114.14 3bb5 n ASP 46 Ca 0.02 -1.17 0.15 0.00 0.52 0.00 0.00 54.79 54.31 3bb5 n ASP 46 Cb 0.36 -1.41 0.86 0.00 -0.72 0.00 0.00 41.12 40.21 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 -1.97 0.00 -0.18 -0.67 0.04 -2.02 -1.32 116.94 110.83 3bb5 h PHE 47 Ca -0.63 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.14 3bb5 h PHE 47 Cb 1.26 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.41 3bb5 h PHE 47 CO 0.35 0.00 0.00 0.39 -0.60 0.00 0.00 178.31 178.45 3bb5 n GLU 48 N -3.92 2.34 -3.59 1.51 1.02 -1.26 -4.98 120.64 111.75 3bb5 n GLU 48 Ca -0.01 -2.05 -0.22 0.00 -0.02 0.00 0.00 57.16 54.85 3bb5 n GLU 48 Cb 0.16 -1.47 0.07 0.00 -0.02 0.00 0.00 31.44 30.18 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 1.38 -7.05 -0.12 3.49 1.13 -0.50 -4.93 117.38 110.78 3bb5 n GLN 49 Ca 0.16 0.79 0.08 0.00 -1.94 0.00 0.00 57.00 56.09 3bb5 n GLN 49 Cb 0.59 -5.78 0.13 0.00 0.11 0.00 0.00 30.24 25.29 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 -4.65 1.91 -2.45 -1.09 5.02 -1.26 -4.66 118.16 110.98 3bb5 n LYS 50 Ca -0.10 -2.40 -0.02 0.00 -2.02 0.00 0.00 58.31 53.77 3bb5 n LYS 50 Cb 0.60 -1.45 0.09 0.00 -0.02 0.00 0.00 35.03 34.25 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 -1.04 -0.89 0.29 4.39 3.41 -1.26 -5.01 113.62 113.51 3bb5 n SER 51 Ca 0.14 -2.16 0.20 0.00 -0.26 0.00 0.00 58.87 56.79 3bb5 n SER 51 Cb 0.60 0.44 1.03 0.00 -0.26 0.00 0.00 64.21 66.02 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 1.11 0.00 0.00 4.33 4.39 -1.95 -1.45 114.58 121.01 3bb5 h GLU 52 Ca -0.41 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.24 3bb5 h GLU 52 Cb 1.33 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.97 3bb5 h GLU 52 CO -0.14 0.00 -0.20 -0.09 -1.16 0.00 0.00 179.01 177.42 3bb5 h ARG 53 N 0.00 0.00 -3.40 2.33 2.43 -1.97 -3.40 114.38 110.37 3bb5 h ARG 53 Ca 0.00 0.00 -0.65 0.00 -0.81 0.00 0.00 59.98 58.52 3bb5 h ARG 53 Cb 0.06 0.00 -0.40 0.00 -0.42 0.00 0.00 29.97 29.21 3bb5 h ARG 53 CO 0.00 0.20 -0.57 0.71 -1.51 0.00 0.00 179.97 178.80 3bb5 s TYR 54 N -3.93 3.24 -1.46 2.20 2.02 -0.55 -4.51 117.35 114.36 3bb5 s TYR 54 Ca -0.01 -3.10 0.29 0.00 -0.37 0.00 0.00 57.07 53.88 3bb5 s TYR 54 Cb 0.12 -2.89 1.50 0.00 -0.40 0.00 0.00 41.96 40.28 3bb5 s TYR 54 CO 0.62 -0.75 2.02 -0.35 -1.57 0.00 0.00 175.55 175.52 3bb5 n PRO 55 N 3.11 0.44 -3.73 -1.71 -0.04 -1.22 -4.61 135.00 127.25 3bb5 n PRO 55 Ca 0.06 0.01 -0.14 0.00 -0.04 0.00 0.00 63.50 63.40 3bb5 n PRO 55 Cb 0.33 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.20 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 -2.54 -0.37 0.31 0.54 6.14 -1.25 -1.33 117.35 118.85 3bb5 s TYR 56 Ca 0.29 0.80 -0.16 0.00 0.64 0.00 0.00 57.07 58.64 3bb5 s TYR 56 Cb 0.20 0.15 0.03 0.00 0.42 0.00 0.00 41.96 42.76 3bb5 s TYR 56 CO 0.44 -0.31 0.68 0.20 0.64 0.00 0.00 175.55 177.20 3bb5 s GLY 57 N -0.45 0.30 0.18 8.97 0.00 -0.94 -0.75 107.32 114.63 3bb5 s GLY 57 Ca -0.06 -0.66 -0.07 0.00 0.00 0.00 0.00 44.72 43.93 3bb5 s GLY 57 CO 0.03 -0.33 0.26 -0.11 0.00 0.00 0.00 173.10 172.94 3bb5 s PHE 58 N -3.33 0.57 -0.05 1.90 -0.71 0.12 -1.85 117.98 114.63 3bb5 s PHE 58 Ca 0.16 -0.92 -0.00 0.00 -1.04 0.00 0.00 56.93 55.13 3bb5 s PHE 58 Cb -0.04 -0.16 0.03 0.00 -1.21 0.00 0.00 43.02 41.64 3bb5 s PHE 58 CO 0.10 -0.72 -0.02 -1.17 -1.34 0.00 0.00 175.22 172.07 3bb5 s LEU 59 N -3.01 1.00 -0.11 -1.99 2.96 -0.09 -1.16 118.68 116.28 3bb5 s LEU 59 Ca 0.22 -0.09 -0.00 0.00 -0.22 0.00 0.00 54.13 54.04 3bb5 s LEU 59 Cb 0.04 -0.41 -0.02 0.00 0.50 0.00 0.00 46.19 46.30 3bb5 s LEU 59 CO 0.03 -0.12 -0.10 0.00 -1.32 0.00 0.00 176.35 174.84 3bb5 s THR 61 N -0.02 4.39 0.03 0.00 -4.23 -0.58 0.20 115.64 115.41 3bb5 s THR 61 Ca -0.02 -0.16 0.05 0.00 -1.18 0.00 0.00 61.69 60.38 3bb5 s THR 61 Cb -0.14 -3.00 -0.03 0.00 1.34 0.00 0.00 72.50 70.67 3bb5 s THR 61 CO 0.03 0.41 -0.11 -0.36 -0.54 0.00 0.00 174.62 174.06 3bb5 s PHE 62 N 0.94 2.76 0.31 3.99 0.08 0.74 -1.19 117.98 125.62 3bb5 s PHE 62 Ca 0.03 -0.12 -0.00 0.00 0.12 0.00 0.00 56.93 56.96 3bb5 s PHE 62 Cb -0.14 -1.54 0.51 0.00 -0.57 0.00 0.00 43.02 41.28 3bb5 s PHE 62 CO 0.02 0.34 1.95 1.15 -0.10 0.00 0.00 175.22 178.58 3bb5 h THR 63 N 3.76 1.13 -2.40 0.64 2.02 -1.44 -1.27 112.91 115.35 3bb5 h THR 63 Ca -0.48 -0.36 0.19 0.00 0.77 0.00 0.00 66.41 66.53 3bb5 h THR 63 Cb 1.16 -0.00 -0.05 0.00 -1.74 0.00 0.00 68.15 67.52 3bb5 h THR 63 CO 0.52 0.19 0.61 1.51 0.37 0.00 0.00 175.52 178.72 3bb5 s ASP 64 N -6.17 -0.03 0.27 4.18 1.47 -1.26 -4.50 116.67 110.63 3bb5 s ASP 64 Ca -0.11 -0.56 -0.04 0.00 1.18 0.00 0.00 52.55 53.01 3bb5 s ASP 64 Cb 0.19 0.45 0.33 0.00 -0.34 0.00 0.00 42.92 43.55 3bb5 s ASP 64 CO 0.79 -0.88 1.93 0.50 0.68 0.00 0.00 175.17 178.19 3bb5 h LYS 65 N 2.00 1.19 -0.86 2.11 1.63 -1.92 -1.76 116.57 118.96 3bb5 h LYS 65 Ca -0.27 -0.09 0.09 0.00 -0.85 0.00 0.00 60.65 59.53 3bb5 h LYS 65 Cb 1.22 -0.26 -0.07 0.00 -0.60 0.00 0.00 32.23 32.52 3bb5 h LYS 65 CO 0.33 0.82 0.51 0.00 -3.45 0.00 0.00 179.45 177.66 3bb5 h ALA 66 N 1.40 1.22 -0.38 5.00 0.00 -1.97 -0.79 119.26 123.73 3bb5 h ALA 66 Ca 0.32 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.24 3bb5 h ALA 66 Cb -0.09 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 3bb5 h ALA 66 CO -0.06 0.16 0.17 0.00 0.00 0.00 0.00 179.25 179.52 3bb5 h ALA 67 N 1.45 0.49 -0.84 0.00 0.00 -1.68 -1.11 119.26 117.58 3bb5 h ALA 67 Ca 0.40 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.24 3bb5 h ALA 67 Cb 0.33 -0.15 -0.05 0.00 0.00 0.00 0.00 17.79 17.91 3bb5 h ALA 67 CO -0.23 0.06 0.53 1.25 0.00 0.00 0.00 179.25 180.86 3bb5 h LEU 68 N 0.47 0.86 -0.63 0.00 5.85 -0.78 -2.14 115.31 118.93 3bb5 h LEU 68 Ca 0.13 0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.71 3bb5 h LEU 68 Cb 0.14 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 3bb5 h LEU 68 CO -0.01 0.58 -0.42 0.44 -0.34 0.00 0.00 178.44 178.69 3bb5 h ASP 69 N 1.01 0.64 -0.97 1.25 3.32 -0.99 -0.82 116.42 119.86 3bb5 h ASP 69 Ca 0.34 -0.29 0.01 0.00 0.02 0.00 0.00 57.03 57.12 3bb5 h ASP 69 Cb 0.06 -0.18 -0.05 0.00 0.22 0.00 0.00 39.33 39.38 3bb5 h ASP 69 CO -0.13 0.98 0.64 0.00 -1.72 0.00 0.00 179.24 179.01 3bb5 h ALA 70 N 1.05 1.24 -0.16 3.45 0.00 -0.92 -2.72 119.26 121.20 3bb5 h ALA 70 Ca 0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 3bb5 h ALA 70 Cb 0.93 -0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.33 3bb5 h ALA 70 CO 0.08 0.61 -0.15 -0.92 0.00 0.00 0.00 179.25 178.88 3bb5 h TYR 71 N 1.31 0.46 -0.64 0.00 5.03 -1.16 -2.92 116.97 119.05 3bb5 h TYR 71 Ca 0.36 -0.13 0.13 0.00 2.58 0.00 0.00 58.73 61.67 3bb5 h TYR 71 Cb -0.13 -0.10 -0.12 0.00 1.55 0.00 0.00 36.73 37.94 3bb5 h TYR 71 CO -0.00 0.76 -0.09 0.00 -1.32 0.00 0.00 178.16 177.50 3bb5 h ALA 72 N 0.63 0.52 0.00 1.82 0.00 -1.00 -2.91 119.26 118.31 3bb5 h ALA 72 Ca 0.03 0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.16 3bb5 h ALA 72 Cb 0.67 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.89 3bb5 h ALA 72 CO 0.04 -0.42 -0.60 1.33 0.00 0.00 0.00 179.25 179.60 3bb5 n VAL 73 N -5.37 0.22 -1.97 0.00 0.24 -1.04 -4.37 118.33 106.04 3bb5 n VAL 73 Ca 0.09 -0.18 -0.41 0.00 -2.04 0.00 0.00 64.34 61.79 3bb5 n VAL 73 Cb 0.35 -0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.70 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 -3.11 2.93 0.37 6.34 5.04 -1.10 -4.83 115.29 120.92 3bb5 s HIS 74 Ca 0.08 1.10 0.08 0.00 -1.54 0.00 0.00 55.06 54.77 3bb5 s HIS 74 Cb 0.15 -3.85 0.80 0.00 0.04 0.00 0.00 32.58 29.72 3bb5 s HIS 74 CO 0.71 -2.66 1.93 -1.35 -2.34 0.00 0.00 174.74 171.03 3bb5 h PRO 75 N 4.38 0.68 -0.83 2.88 0.10 -1.91 -1.26 132.00 136.05 3bb5 h PRO 75 Ca -0.47 -0.04 0.03 0.00 0.10 0.00 0.00 66.00 65.61 3bb5 h PRO 75 Cb 1.22 -0.15 -0.05 0.00 0.10 0.00 0.00 31.00 32.12 3bb5 h PRO 75 CO 0.73 0.45 0.54 1.15 0.10 0.00 0.00 178.00 180.97 3bb5 h THR 76 N 0.70 1.15 -0.04 -1.15 2.02 -1.95 -1.86 112.91 111.78 3bb5 h THR 76 Ca 0.36 -0.36 -0.23 0.00 0.77 0.00 0.00 66.41 66.95 3bb5 h THR 76 Cb 0.47 0.00 0.01 0.00 -1.74 0.00 0.00 68.15 66.89 3bb5 h THR 76 CO -0.14 0.19 -0.91 -0.74 0.37 0.00 0.00 175.52 174.30 3bb5 h HIS 77 N 1.05 0.80 -0.96 3.16 -0.00 -1.52 -1.89 115.15 115.78 3bb5 h HIS 77 Ca 0.33 -0.41 -0.00 0.00 -0.00 0.00 0.00 60.37 60.29 3bb5 h HIS 77 Cb -0.02 -0.10 -0.05 0.00 -0.00 0.00 0.00 27.41 27.24 3bb5 h HIS 77 CO -0.02 1.22 0.59 1.96 -0.00 0.00 0.00 177.93 181.68 3bb5 h GLN 78 N 0.34 1.30 0.03 5.26 4.20 -1.25 0.37 115.11 125.35 3bb5 h GLN 78 Ca -0.08 -0.11 -0.00 0.00 0.06 0.00 0.00 58.65 58.52 3bb5 h GLN 78 Cb 1.54 -0.28 0.00 0.00 0.30 0.00 0.00 27.48 29.04 3bb5 h GLN 78 CO 0.17 0.90 -0.01 -0.09 -0.67 0.00 0.00 178.83 179.12 3bb5 h ARG 79 N 1.32 -0.04 -0.65 1.46 2.43 -1.27 -1.92 114.38 115.71 3bb5 h ARG 79 Ca 0.35 0.00 0.04 0.00 -0.81 0.00 0.00 59.98 59.56 3bb5 h ARG 79 Cb -0.08 0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.44 3bb5 h ARG 79 CO -0.07 0.16 0.39 0.00 -1.51 0.00 0.00 179.97 178.94 3bb5 h ALA 80 N 0.74 0.86 -0.69 2.80 0.00 -1.16 -2.67 119.26 119.14 3bb5 h ALA 80 Ca -0.00 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 54.94 3bb5 h ALA 80 Cb 0.21 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 17.78 3bb5 h ALA 80 CO 0.01 0.11 0.42 0.78 0.00 0.00 0.00 179.25 180.57 3bb5 h GLY 81 N 0.75 1.01 -1.55 0.00 0.00 -0.24 -2.15 103.07 100.88 3bb5 h GLY 81 Ca 0.27 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.30 3bb5 h GLY 81 CO -0.13 0.23 0.00 0.61 0.00 0.00 0.00 176.54 177.25 3bb5 n GLY 82 N -1.29 0.00 1.49 4.60 0.00 -0.73 -1.63 105.19 107.64 3bb5 n GLY 82 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 0.76 0.00 -0.20 0.99 4.77 -0.81 -1.65 117.00 120.86 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 0.00 0.00 0.09 0.00 -2.33 0.00 0.00 43.42 41.18 3bb5 n LEU 84 CO 0.00 0.00 0.92 0.58 -1.33 0.00 0.00 177.39 177.56 3bb5 h VAL 85 N 0.00 1.25 0.00 4.08 2.07 -1.59 -2.34 116.25 119.73 3bb5 h VAL 85 Ca 0.00 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.54 3bb5 h VAL 85 Cb 0.00 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 3bb5 h VAL 85 CO 0.00 0.37 0.00 0.00 0.02 0.00 0.00 177.57 177.96 3bb5 h ALA 86 N 1.16 1.00 -0.02 1.67 0.00 -1.58 -3.17 119.26 118.31 3bb5 h ALA 86 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.10 3bb5 h ALA 86 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 3bb5 h ALA 86 CO 0.01 0.00 -0.22 0.43 0.00 0.00 0.00 179.25 179.47 3bb5 n SER 87 N -3.01 2.56 -4.56 0.00 7.64 -0.92 -4.98 113.62 110.35 3bb5 n SER 87 Ca 0.00 -1.78 -0.24 0.00 1.01 0.00 0.00 58.87 57.87 3bb5 n SER 87 Cb 0.28 0.22 -0.09 0.00 -1.01 0.00 0.00 64.21 63.61 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 -3.60 4.16 -1.46 0.00 3.52 0.09 -1.74 118.95 119.92 3bb5 s ARG 89 Ca 0.31 2.48 0.00 0.00 -0.13 0.00 0.00 55.73 58.38 3bb5 s ARG 89 Cb -0.05 -3.93 0.00 0.00 -1.56 0.00 0.00 34.95 29.41 3bb5 s ARG 89 CO 0.18 -0.88 0.00 0.09 -0.81 0.00 0.00 175.30 173.88 3bb5 n ASN 90 N 6.80 -4.70 0.00 -2.12 3.02 -1.26 -1.04 115.26 115.96 3bb5 n ASN 90 Ca 0.18 0.16 0.00 0.00 -0.03 0.00 0.00 54.58 54.90 3bb5 n ASN 90 Cb 0.41 -4.01 0.00 0.00 -0.61 0.00 0.00 39.78 35.56 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 -0.77 1.91 0.27 7.41 0.00 -0.71 -3.02 105.19 110.28 3bb5 n GLY 91 Ca -0.19 -0.41 0.11 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.42 1.72 0.00 4.61 0.00 -1.83 -0.27 119.26 123.07 3bb5 h ALA 92 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 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 0.03 0.00 -0.44 0.00 0.00 0.00 179.25 178.84 3bb5 h ASP 93 N 0.00 0.00 -0.43 0.00 3.32 -1.74 -2.34 116.42 115.24 3bb5 h ASP 93 Ca -0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 3bb5 h ASP 93 Cb 0.05 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.58 3bb5 h ASP 93 CO 0.00 0.00 0.03 0.61 -1.72 0.00 0.00 179.24 178.16 3bb5 n GLY 94 N -0.54 2.63 2.88 2.75 0.00 -0.11 -4.80 105.19 107.99 3bb5 n GLY 94 Ca -0.01 -0.66 -0.28 0.00 0.00 0.00 0.00 46.02 45.07 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 -2.26 1.03 -0.20 -0.61 1.01 -0.88 -1.12 121.20 118.17 3bb5 s ILE 95 Ca 0.39 -0.54 -0.17 0.00 0.00 0.00 0.00 60.65 60.33 3bb5 s ILE 95 Cb 0.30 -1.20 -0.04 0.00 0.01 0.00 0.00 42.46 41.53 3bb5 s ILE 95 CO 0.11 0.15 0.45 -0.22 0.00 0.00 0.00 174.94 175.43 3bb5 s LEU 96 N 1.67 4.16 -0.11 2.97 2.96 -1.26 -5.00 118.68 124.07 3bb5 s LEU 96 Ca 0.01 0.60 0.01 0.00 -0.22 0.00 0.00 54.13 54.53 3bb5 s LEU 96 Cb -0.15 -2.60 0.02 0.00 0.50 0.00 0.00 46.19 43.96 3bb5 s LEU 96 CO -0.08 -0.11 -0.13 -0.69 -1.32 0.00 0.00 176.35 174.02 3bb5 s VAL 97 N 1.40 1.39 -0.02 1.68 1.01 -1.26 -4.19 120.40 120.41 3bb5 s VAL 97 Ca 0.21 -0.56 0.02 0.00 0.00 0.00 0.00 61.98 61.66 3bb5 s VAL 97 Cb -0.15 -1.30 -0.03 0.00 0.00 0.00 0.00 36.38 34.90 3bb5 s VAL 97 CO 0.09 0.42 -0.07 -0.69 0.00 0.00 0.00 175.10 174.85 3bb5 s VAL 98 N 1.20 3.65 -0.44 2.92 1.01 -0.48 -5.00 120.40 123.26 3bb5 s VAL 98 Ca -0.03 -0.67 0.02 0.00 0.00 0.00 0.00 61.98 61.30 3bb5 s VAL 98 Cb -0.14 -2.55 0.13 0.00 0.00 0.00 0.00 36.38 33.82 3bb5 s VAL 98 CO -0.04 0.47 0.23 -1.81 0.00 0.00 0.00 175.10 173.94 3bb5 s ASP 99 N -1.19 3.81 -0.06 3.32 1.01 -1.26 -1.56 116.67 120.74 3bb5 s ASP 99 Ca 0.15 -2.61 -0.22 0.00 0.71 0.00 0.00 52.55 50.59 3bb5 s ASP 99 Cb -0.11 -1.13 -0.04 0.00 1.01 0.00 0.00 42.92 42.65 3bb5 s ASP 99 CO 0.05 -0.27 0.64 -0.76 0.21 0.00 0.00 175.17 175.04 3bb5 s LEU 100 N 0.35 4.34 -0.43 1.23 1.43 -0.20 -4.86 118.68 120.54 3bb5 s LEU 100 Ca 0.17 1.13 -0.18 0.00 -1.03 0.00 0.00 54.13 54.21 3bb5 s LEU 100 Cb -0.24 -2.98 0.02 0.00 0.03 0.00 0.00 46.19 43.02 3bb5 s LEU 100 CO -0.01 -0.04 0.48 -0.70 0.23 0.00 0.00 176.35 176.31 3bb5 s GLU 101 N 0.50 3.13 0.00 1.70 2.12 -1.26 -1.01 118.70 123.88 3bb5 s GLU 101 Ca 0.34 -0.69 0.03 0.00 0.36 0.00 0.00 54.97 55.01 3bb5 s GLU 101 Cb -0.17 -3.97 0.02 0.00 0.26 0.00 0.00 34.13 30.27 3bb5 s GLU 101 CO 0.17 -0.90 0.60 1.33 -0.54 0.00 0.00 175.26 175.92