#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 -0.72 -0.45 0.99 1.43 0.03 -4.42 118.68 115.53 3bb5 s LEU 2 Ca 0.00 1.13 -0.10 0.00 -1.03 0.00 0.00 54.13 54.13 3bb5 s LEU 2 Cb 0.00 2.02 0.10 0.00 0.03 0.00 0.00 46.19 48.34 3bb5 s LEU 2 CO 0.00 -0.18 0.32 -0.31 0.23 0.00 0.00 176.35 176.42 3bb5 s TYR 3 N 1.62 3.37 -0.50 0.29 1.51 -0.35 -0.01 117.35 123.29 3bb5 s TYR 3 Ca -0.09 -1.65 -0.22 0.00 -1.01 0.00 0.00 57.07 54.10 3bb5 s TYR 3 Cb -0.05 -3.29 0.04 0.00 -0.11 0.00 0.00 41.96 38.55 3bb5 s TYR 3 CO -0.17 -0.93 0.78 -1.58 -1.11 0.00 0.00 175.55 172.54 3bb5 s HIS 4 N 1.42 2.95 -0.16 2.71 5.65 -0.20 -1.27 115.29 126.39 3bb5 s HIS 4 Ca 0.04 -0.11 -0.00 0.00 0.25 0.00 0.00 55.06 55.24 3bb5 s HIS 4 Cb -0.25 -3.73 -0.00 0.00 -1.18 0.00 0.00 32.58 27.42 3bb5 s HIS 4 CO 0.01 -1.11 -0.14 -1.17 -0.65 0.00 0.00 174.74 171.68 3bb5 s LEU 5 N 3.28 2.57 0.41 8.88 0.20 -0.15 -0.84 118.68 133.04 3bb5 s LEU 5 Ca 0.25 -0.44 0.04 0.00 0.69 0.00 0.00 54.13 54.68 3bb5 s LEU 5 Cb -0.14 -1.59 -0.05 0.00 -0.43 0.00 0.00 46.19 43.98 3bb5 s LEU 5 CO 0.18 0.09 0.04 -0.69 -0.29 0.00 0.00 176.35 175.68 3bb5 s VAL 6 N 0.81 1.33 -0.28 1.68 1.01 -0.39 -1.02 120.40 123.55 3bb5 s VAL 6 Ca -0.05 -2.00 -0.26 0.00 0.00 0.00 0.00 61.98 59.68 3bb5 s VAL 6 Cb -0.15 -2.62 0.14 0.00 0.00 0.00 0.00 36.38 33.76 3bb5 s VAL 6 CO 0.00 0.00 1.16 -0.76 0.00 0.00 0.00 175.10 175.50 3bb5 s LEU 8 N -3.68 -0.31 -0.86 3.92 1.43 0.13 -0.69 118.68 118.62 3bb5 s LEU 8 Ca 0.26 0.58 0.00 0.00 -1.03 0.00 0.00 54.13 53.94 3bb5 s LEU 8 Cb 0.06 1.63 0.24 0.00 0.03 0.00 0.00 46.19 48.15 3bb5 s LEU 8 CO 0.13 -0.12 0.86 1.21 0.23 0.00 0.00 176.35 178.66 3bb5 n GLU 9 N 1.86 2.83 -1.67 1.70 2.13 -0.22 -3.39 120.64 123.88 3bb5 n GLU 9 Ca -0.11 -4.53 -0.42 0.00 0.66 0.00 0.00 57.16 52.75 3bb5 n GLU 9 Cb 0.56 -2.39 0.00 0.00 0.27 0.00 0.00 31.44 29.89 3bb5 n GLU 9 CO 0.00 0.00 0.00 -2.30 -0.41 0.00 0.00 177.13 174.42 3bb5 n PRO 10 N 1.82 1.85 -3.81 5.31 -0.02 -1.26 -0.70 135.00 138.18 3bb5 n PRO 10 Ca 0.24 0.65 -0.18 0.00 -2.02 0.00 0.00 63.50 62.19 3bb5 n PRO 10 Cb 0.37 -2.23 -0.17 0.00 -0.02 0.00 0.00 33.50 31.45 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 -1.95 0.16 0.00 -0.52 2.12 0.12 -4.53 118.70 114.10 3bb5 s GLU 11 Ca 0.59 0.18 0.00 0.00 0.36 0.00 0.00 54.97 56.09 3bb5 s GLU 11 Cb -0.57 -0.48 0.00 0.00 0.26 0.00 0.00 34.13 33.35 3bb5 s GLU 11 CO 0.60 -0.20 0.00 0.41 -0.54 0.00 0.00 175.26 175.52 3bb5 n GLY 12 N 4.52 2.89 0.26 -1.50 0.00 -1.26 -4.59 105.19 105.50 3bb5 n GLY 12 Ca -0.20 -1.85 0.04 0.00 0.00 0.00 0.00 46.02 44.01 3bb5 n GLY 12 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3bb5 h GLU 13 N 0.00 0.23 -0.58 1.61 5.08 -2.00 -2.54 114.58 116.38 3bb5 h GLU 13 Ca 0.00 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3bb5 h GLU 13 Cb 0.00 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.20 3bb5 h GLU 13 CO 0.00 0.15 0.00 0.41 -1.00 0.00 0.00 179.01 178.57 3bb5 n GLY 14 N -1.35 2.93 0.76 -3.84 0.00 -1.26 -4.90 105.19 97.53 3bb5 n GLY 14 Ca 0.12 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.29 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 0.84 1.25 0.00 4.61 0.00 -0.96 -2.10 120.51 124.15 3bb5 n ALA 15 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.68 3bb5 n ALA 15 Cb 0.89 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 19.35 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 0.75 0.00 -0.30 0.00 8.00 -1.26 -0.87 116.55 122.87 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 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 41.12 41.17 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 1.21 -1.11 -1.24 2.47 -1.85 -2.11 114.38 111.75 3bb5 h ARG 18 Ca 0.00 -0.20 0.00 0.00 -1.26 0.00 0.00 59.98 58.52 3bb5 h ARG 18 Cb 0.00 -0.21 0.00 0.00 -1.65 0.00 0.00 29.97 28.11 3bb5 h ARG 18 CO 0.00 0.96 0.00 -0.89 0.56 0.00 0.00 179.97 180.60 3bb5 n ILE 19 N -4.29 0.09 0.00 2.04 5.41 -0.05 -1.53 119.36 121.03 3bb5 n ILE 19 Ca 0.08 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.83 3bb5 n ILE 19 Cb 0.17 -0.36 0.00 0.00 -0.71 0.00 0.00 39.64 38.74 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 0.71 0.00 0.00 0.38 1.02 -0.79 -4.73 120.64 117.22 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 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.48 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 1.47 0.00 0.62 0.00 -0.58 -1.61 120.51 120.41 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 0.88 0.00 -0.35 0.00 0.00 -1.26 -1.71 120.51 118.07 3bb5 n ALA 24 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3bb5 n ALA 24 Cb 0.03 0.00 0.15 0.00 0.00 0.00 0.00 19.45 19.62 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 1.11 -0.00 0.00 2.04 -1.71 -2.62 117.51 116.34 3bb5 h ILE 25 Ca 0.00 -0.39 -0.13 0.00 1.00 0.00 0.00 64.86 65.33 3bb5 h ILE 25 Cb 0.00 -0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 35.92 3bb5 h ILE 25 CO 0.00 0.21 -0.63 -0.07 0.00 0.00 0.00 178.15 177.66 3bb5 h LEU 26 N 1.15 0.00 -0.64 1.44 3.38 -1.61 -2.43 115.31 116.60 3bb5 h LEU 26 Ca 0.40 -0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.28 3bb5 h LEU 26 Cb 0.10 -0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 3bb5 h LEU 26 CO -0.15 0.63 0.05 0.44 0.09 0.00 0.00 178.44 179.49 3bb5 h ASP 27 N 0.00 1.06 -0.57 -0.43 3.32 -1.77 -1.10 116.42 116.93 3bb5 h ASP 27 Ca -0.01 -0.29 -0.10 0.00 0.02 0.00 0.00 57.03 56.66 3bb5 h ASP 27 Cb 1.11 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 40.36 3bb5 h ASP 27 CO 0.08 1.09 -0.02 1.23 -1.72 0.00 0.00 179.24 179.90 3bb5 h GLY 28 N 1.00 1.11 0.73 2.75 0.00 -1.47 -3.32 103.07 103.88 3bb5 h GLY 28 Ca 0.19 -0.82 -0.03 0.00 0.00 0.00 0.00 47.33 46.67 3bb5 h GLY 28 CO 0.02 0.76 -0.03 -2.00 0.00 0.00 0.00 176.54 175.29 3bb5 h LEU 29 N 0.94 0.23 -0.60 3.11 5.85 -1.29 -3.38 115.31 120.18 3bb5 h LEU 29 Ca 0.16 -0.36 0.12 0.00 0.84 0.00 0.00 57.88 58.64 3bb5 h LEU 29 Cb 0.57 -0.06 -0.11 0.00 0.37 0.00 0.00 40.66 41.42 3bb5 h LEU 29 CO 0.03 0.54 -0.17 0.00 -0.34 0.00 0.00 178.44 178.50 3bb5 h ALA 30 N 0.70 0.36 -0.89 1.25 0.00 -1.30 0.17 119.26 119.54 3bb5 h ALA 30 Ca 0.03 0.23 0.26 0.00 0.00 0.00 0.00 54.91 55.43 3bb5 h ALA 30 Cb 0.44 0.49 -0.04 0.00 0.00 0.00 0.00 17.79 18.68 3bb5 h ALA 30 CO 0.01 -0.45 0.71 -1.35 0.00 0.00 0.00 179.25 178.17 3bb5 h PRO 31 N -0.02 0.00 0.00 0.00 0.11 -1.73 -1.70 132.00 128.66 3bb5 h PRO 31 Ca 0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.39 3bb5 h PRO 31 Cb 0.45 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.56 3bb5 h PRO 31 CO -0.62 0.00 -0.36 0.39 -0.21 0.00 0.00 178.00 177.20 3bb5 n GLU 32 N -4.03 0.04 -3.69 1.05 1.02 0.58 -4.59 120.64 111.02 3bb5 n GLU 32 Ca 0.19 0.02 -0.38 0.00 -0.02 0.00 0.00 57.16 56.96 3bb5 n GLU 32 Cb 1.02 -1.53 -0.11 0.00 -0.02 0.00 0.00 31.44 30.80 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 -3.20 5.11 0.40 -4.62 1.43 -0.64 -4.97 118.68 112.19 3bb5 s LEU 33 Ca 0.11 -1.71 0.12 0.00 -1.03 0.00 0.00 54.13 51.62 3bb5 s LEU 33 Cb 0.17 -1.90 0.82 0.00 0.03 0.00 0.00 46.19 45.31 3bb5 s LEU 33 CO 0.65 -0.53 1.90 1.55 0.23 0.00 0.00 176.35 180.16 3bb5 h PRO 34 N 8.24 0.10 0.00 1.29 0.13 -1.81 -2.21 132.00 137.75 3bb5 h PRO 34 Ca -0.19 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 3bb5 h PRO 34 Cb 1.07 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.19 3bb5 h PRO 34 CO 0.73 0.33 0.00 0.41 -0.23 0.00 0.00 178.00 179.23 3bb5 n GLY 35 N -0.77 -1.29 3.40 1.56 0.00 -1.26 -4.53 105.19 102.30 3bb5 n GLY 35 Ca -0.02 0.04 -0.44 0.00 0.00 0.00 0.00 46.02 45.60 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 -4.13 5.25 0.08 0.99 0.20 -0.83 -1.05 118.68 119.19 3bb5 s LEU 36 Ca 0.06 -1.21 0.13 0.00 0.69 0.00 0.00 54.13 53.80 3bb5 s LEU 36 Cb 0.10 -2.35 -0.14 0.00 -0.43 0.00 0.00 46.19 43.36 3bb5 s LEU 36 CO 0.40 -0.97 0.97 0.74 -0.29 0.00 0.00 176.35 177.20 3bb5 h THR 37 N 5.88 0.91 -2.17 3.68 2.02 -1.18 -3.46 112.91 118.58 3bb5 h THR 37 Ca -0.29 -2.53 -0.06 0.00 0.77 0.00 0.00 66.41 64.31 3bb5 h THR 37 Cb 1.09 2.37 -0.22 0.00 -1.74 0.00 0.00 68.15 69.66 3bb5 h THR 37 CO 1.02 0.52 0.04 -0.70 0.37 0.00 0.00 175.52 176.77 3bb5 s GLU 38 N -2.79 0.75 -0.08 6.66 2.12 -1.23 -4.98 118.70 119.15 3bb5 s GLU 38 Ca -0.01 0.91 -0.01 0.00 0.36 0.00 0.00 54.97 56.21 3bb5 s GLU 38 Cb 0.09 0.36 0.03 0.00 0.26 0.00 0.00 34.13 34.87 3bb5 s GLU 38 CO 0.81 -0.09 -0.01 0.12 -0.54 0.00 0.00 175.26 175.55 3bb5 s PHE 39 N 0.37 0.79 -0.01 5.30 5.36 -1.26 -0.88 117.98 127.65 3bb5 s PHE 39 Ca -0.00 -0.26 0.00 0.00 -0.96 0.00 0.00 56.93 55.71 3bb5 s PHE 39 Cb -0.05 -0.87 0.01 0.00 -0.34 0.00 0.00 43.02 41.78 3bb5 s PHE 39 CO 0.00 -0.36 0.00 1.03 -1.46 0.00 0.00 175.22 174.44 3bb5 s ARG 40 N 1.93 0.06 0.06 10.12 1.81 -0.42 -4.99 118.95 127.52 3bb5 s ARG 40 Ca 0.05 0.03 0.02 0.00 -1.72 0.00 0.00 55.73 54.11 3bb5 s ARG 40 Cb -0.12 -0.14 -0.03 0.00 -0.45 0.00 0.00 34.95 34.21 3bb5 s ARG 40 CO -0.06 -0.04 -0.07 -3.38 -0.68 0.00 0.00 175.30 171.08 3bb5 s HIS 41 N 0.31 0.70 0.00 -0.53 -3.43 -1.26 0.09 115.29 111.18 3bb5 s HIS 41 Ca -0.03 -0.67 0.00 0.00 -0.80 0.00 0.00 55.06 53.56 3bb5 s HIS 41 Cb -0.04 -0.42 0.00 0.00 -1.43 0.00 0.00 32.58 30.68 3bb5 s HIS 41 CO -0.01 -0.13 0.00 0.41 -2.00 0.00 0.00 174.74 173.01 3bb5 n GLY 42 N 0.89 -0.08 3.77 -1.38 0.00 -0.79 -5.01 105.19 102.59 3bb5 n GLY 42 Ca -0.19 -0.97 -0.38 0.00 0.00 0.00 0.00 46.02 44.48 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 4.09 -0.60 1.61 0.04 -1.26 -2.45 135.00 134.43 3bb5 s PRO 43 Ca 0.00 1.74 -0.26 0.00 0.04 0.00 0.00 61.00 62.52 3bb5 s PRO 43 Cb 0.00 -2.64 0.04 0.00 0.04 0.00 0.00 34.50 31.93 3bb5 s PRO 43 CO 0.00 -0.26 1.09 1.21 0.04 0.00 0.00 177.00 179.08 3bb5 s ASN 44 N -1.26 6.34 0.43 6.66 2.47 0.10 -4.89 114.94 124.80 3bb5 s ASN 44 Ca 0.57 -0.25 0.28 0.00 0.42 0.00 0.00 52.86 53.89 3bb5 s ASN 44 Cb -0.28 -2.50 0.93 0.00 -1.45 0.00 0.00 41.25 37.95 3bb5 s ASN 44 CO 0.35 -1.44 1.80 0.03 -3.72 0.00 0.00 177.10 174.13 3bb5 h ARG 45 N 9.53 0.00 -6.81 0.43 2.47 -1.92 -3.45 114.38 114.63 3bb5 h ARG 45 Ca -0.26 0.00 -0.53 0.00 -1.26 0.00 0.00 59.98 57.93 3bb5 h ARG 45 Cb 1.06 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 29.38 3bb5 h ARG 45 CO 1.16 0.00 -1.06 -3.47 0.56 0.00 0.00 179.97 177.16 3bb5 n ASP 46 N -2.87 -4.60 0.27 7.04 2.03 -1.26 -4.81 116.55 112.35 3bb5 n ASP 46 Ca 0.02 -1.09 0.14 0.00 0.52 0.00 0.00 54.79 54.38 3bb5 n ASP 46 Cb 0.38 -1.69 0.75 0.00 -0.72 0.00 0.00 41.12 39.84 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 -1.18 0.00 -0.10 -0.67 0.04 -2.02 -1.99 116.94 111.02 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 1.40 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.55 3bb5 h PHE 47 CO 0.28 0.10 0.00 0.39 -0.60 0.00 0.00 178.31 178.49 3bb5 n GLU 48 N -3.58 2.31 -3.69 1.51 1.02 -1.26 -4.99 120.64 111.96 3bb5 n GLU 48 Ca -0.02 -1.97 -0.25 0.00 -0.02 0.00 0.00 57.16 54.90 3bb5 n GLU 48 Cb 0.23 -1.46 0.06 0.00 -0.02 0.00 0.00 31.44 30.25 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 1.35 -6.75 -0.41 3.49 1.13 -0.75 -4.91 117.38 110.53 3bb5 n GLN 49 Ca 0.15 0.74 0.08 0.00 -1.94 0.00 0.00 57.00 56.03 3bb5 n GLN 49 Cb 0.59 -5.69 0.25 0.00 0.11 0.00 0.00 30.24 25.50 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 -4.72 3.05 -2.22 -1.09 5.02 -1.26 -4.65 118.16 112.29 3bb5 n LYS 50 Ca -0.05 -2.68 -0.03 0.00 -2.02 0.00 0.00 58.31 53.53 3bb5 n LYS 50 Cb 0.58 -1.74 0.08 0.00 -0.02 0.00 0.00 35.03 33.92 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 -0.15 -1.29 0.31 4.39 3.41 -1.26 -5.01 113.62 114.02 3bb5 n SER 51 Ca 0.20 -2.09 0.20 0.00 -0.26 0.00 0.00 58.87 56.91 3bb5 n SER 51 Cb 0.80 0.57 0.96 0.00 -0.26 0.00 0.00 64.21 66.28 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 0.72 0.00 0.00 4.33 4.39 -1.95 -1.48 114.58 120.58 3bb5 h GLU 52 Ca -0.45 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.23 3bb5 h GLU 52 Cb 1.30 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.95 3bb5 h GLU 52 CO -0.20 0.00 -0.06 -0.09 -1.16 0.00 0.00 179.01 177.50 3bb5 h ARG 53 N 0.00 0.00 -3.32 2.33 2.43 -1.96 -3.37 114.38 110.49 3bb5 h ARG 53 Ca 0.00 0.00 -0.68 0.00 -0.81 0.00 0.00 59.98 58.49 3bb5 h ARG 53 Cb 0.25 0.00 -0.37 0.00 -0.42 0.00 0.00 29.97 29.43 3bb5 h ARG 53 CO 0.00 0.06 -0.33 0.71 -1.51 0.00 0.00 179.97 178.90 3bb5 s TYR 54 N -4.88 3.63 -1.38 2.20 2.02 -0.56 -4.39 117.35 113.99 3bb5 s TYR 54 Ca -0.05 -3.05 0.18 0.00 -0.37 0.00 0.00 57.07 53.79 3bb5 s TYR 54 Cb 0.16 -3.06 0.89 0.00 -0.40 0.00 0.00 41.96 39.55 3bb5 s TYR 54 CO 0.67 -0.71 1.54 -0.35 -1.57 0.00 0.00 175.55 175.13 3bb5 n PRO 55 N 2.59 0.23 -3.76 -1.71 -0.04 -1.22 -4.52 135.00 126.57 3bb5 n PRO 55 Ca 0.16 0.12 -0.12 0.00 -0.04 0.00 0.00 63.50 63.62 3bb5 n PRO 55 Cb 0.36 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.24 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 -2.62 -0.14 0.23 0.54 5.04 -1.25 -0.72 117.35 118.43 3bb5 s TYR 56 Ca 0.16 0.12 -0.21 0.00 -2.44 0.00 0.00 57.07 54.70 3bb5 s TYR 56 Cb 0.12 0.09 0.07 0.00 0.35 0.00 0.00 41.96 42.59 3bb5 s TYR 56 CO 0.28 -0.44 0.97 0.20 -1.34 0.00 0.00 175.55 175.21 3bb5 s GLY 57 N -1.69 0.13 0.14 8.97 0.00 -1.02 -0.69 107.32 113.16 3bb5 s GLY 57 Ca -0.09 -0.38 -0.11 0.00 0.00 0.00 0.00 44.72 44.13 3bb5 s GLY 57 CO 0.01 1.54 0.30 -0.11 0.00 0.00 0.00 173.10 174.84 3bb5 s PHE 58 N -2.33 0.16 -0.11 1.90 -0.71 0.14 -1.89 117.98 115.14 3bb5 s PHE 58 Ca 0.19 -0.54 0.02 0.00 -1.04 0.00 0.00 56.93 55.57 3bb5 s PHE 58 Cb -0.03 0.05 0.01 0.00 -1.21 0.00 0.00 43.02 41.84 3bb5 s PHE 58 CO 0.06 -0.69 -0.18 -1.17 -1.34 0.00 0.00 175.22 171.91 3bb5 s LEU 59 N -2.90 1.87 -0.18 -1.99 2.96 0.11 -1.26 118.68 117.30 3bb5 s LEU 59 Ca 0.10 -0.48 -0.03 0.00 -0.22 0.00 0.00 54.13 53.50 3bb5 s LEU 59 Cb 0.03 -1.21 -0.01 0.00 0.50 0.00 0.00 46.19 45.50 3bb5 s LEU 59 CO -0.06 0.05 -0.07 0.00 -1.32 0.00 0.00 176.35 174.96 3bb5 s THR 61 N 0.95 5.24 -0.03 0.00 2.01 -0.06 -1.03 115.64 122.72 3bb5 s THR 61 Ca -0.01 0.54 0.07 0.00 0.31 0.00 0.00 61.69 62.60 3bb5 s THR 61 Cb -0.15 -3.66 -0.02 0.00 0.01 0.00 0.00 72.50 68.68 3bb5 s THR 61 CO 0.00 0.27 -0.23 -0.36 -0.69 0.00 0.00 174.62 173.61 3bb5 s PHE 62 N 1.34 2.44 0.17 4.92 0.08 0.99 -0.76 117.98 127.16 3bb5 s PHE 62 Ca 0.15 -0.39 -0.14 0.00 0.12 0.00 0.00 56.93 56.67 3bb5 s PHE 62 Cb -0.15 -1.55 0.13 0.00 -0.57 0.00 0.00 43.02 40.88 3bb5 s PHE 62 CO 0.07 0.00 1.76 1.15 -0.10 0.00 0.00 175.22 178.10 3bb5 h THR 63 N 4.51 0.88 -3.55 0.64 2.02 -1.38 0.11 112.91 116.14 3bb5 h THR 63 Ca -0.43 -0.12 -0.14 0.00 0.77 0.00 0.00 66.41 66.49 3bb5 h THR 63 Cb 1.13 0.49 -0.04 0.00 -1.74 0.00 0.00 68.15 68.00 3bb5 h THR 63 CO 0.48 0.06 0.04 1.51 0.37 0.00 0.00 175.52 177.99 3bb5 s ASP 64 N -5.40 0.44 0.27 4.18 1.47 -1.26 -4.45 116.67 111.92 3bb5 s ASP 64 Ca -0.13 -1.30 -0.00 0.00 1.18 0.00 0.00 52.55 52.30 3bb5 s ASP 64 Cb 0.14 0.76 0.51 0.00 -0.34 0.00 0.00 42.92 43.98 3bb5 s ASP 64 CO 0.72 -1.49 1.83 0.50 0.68 0.00 0.00 175.17 177.41 3bb5 h LYS 65 N 2.06 0.90 -0.56 2.11 1.63 -1.91 -1.30 116.57 119.49 3bb5 h LYS 65 Ca -0.30 -0.05 0.00 0.00 -0.85 0.00 0.00 60.65 59.45 3bb5 h LYS 65 Cb 1.25 -0.20 -0.03 0.00 -0.60 0.00 0.00 32.23 32.64 3bb5 h LYS 65 CO 0.39 0.60 0.36 0.00 -3.45 0.00 0.00 179.45 177.35 3bb5 h ALA 66 N 1.52 0.72 -0.19 5.00 0.00 -1.99 0.79 119.26 125.11 3bb5 h ALA 66 Ca 0.47 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.33 3bb5 h ALA 66 Cb 0.47 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3bb5 h ALA 66 CO -0.27 0.17 0.09 0.00 0.00 0.00 0.00 179.25 179.24 3bb5 h ALA 67 N 1.19 0.25 -0.54 0.00 0.00 -1.81 -1.47 119.26 116.88 3bb5 h ALA 67 Ca 0.20 -0.08 0.09 0.00 0.00 0.00 0.00 54.91 55.12 3bb5 h ALA 67 Cb -0.07 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.58 3bb5 h ALA 67 CO -0.04 -0.19 0.14 1.25 0.00 0.00 0.00 179.25 180.41 3bb5 h LEU 68 N 0.18 0.08 -0.86 0.00 5.85 -0.89 -2.43 115.31 117.24 3bb5 h LEU 68 Ca 0.07 0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.83 3bb5 h LEU 68 Cb 0.12 0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.21 3bb5 h LEU 68 CO -0.01 0.06 0.35 0.44 -0.34 0.00 0.00 178.44 178.94 3bb5 h ASP 69 N 0.29 1.08 -0.31 1.25 3.32 -0.63 -0.70 116.42 120.72 3bb5 h ASP 69 Ca 0.27 -0.15 -0.05 0.00 0.02 0.00 0.00 57.03 57.12 3bb5 h ASP 69 Cb 0.36 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.61 3bb5 h ASP 69 CO -0.32 0.93 0.03 0.00 -1.72 0.00 0.00 179.24 178.16 3bb5 h ALA 70 N 1.22 1.29 -0.15 3.45 0.00 -0.96 -2.01 119.26 122.10 3bb5 h ALA 70 Ca 0.27 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 3bb5 h ALA 70 Cb 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3bb5 h ALA 70 CO -0.03 0.48 -0.31 -0.92 0.00 0.00 0.00 179.25 178.47 3bb5 h TYR 71 N 0.61 0.60 -0.44 0.00 5.03 -1.07 -2.91 116.97 118.79 3bb5 h TYR 71 Ca 0.13 -0.22 0.06 0.00 2.58 0.00 0.00 58.73 61.28 3bb5 h TYR 71 Cb 0.34 -0.11 -0.06 0.00 1.55 0.00 0.00 36.73 38.46 3bb5 h TYR 71 CO 0.01 0.94 0.12 0.00 -1.32 0.00 0.00 178.16 177.92 3bb5 h ALA 72 N 0.55 0.51 0.00 1.82 0.00 -0.76 -2.87 119.26 118.51 3bb5 h ALA 72 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3bb5 h ALA 72 Cb 0.91 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.78 3bb5 h ALA 72 CO 0.07 -0.27 -0.31 -0.39 0.00 0.00 0.00 179.25 178.35 3bb5 h VAL 73 N 0.27 0.00 -2.25 0.00 -1.51 -1.49 -3.41 116.25 107.87 3bb5 h VAL 73 Ca 0.21 -0.73 -0.59 0.00 -1.23 0.00 0.00 66.70 64.36 3bb5 h VAL 73 Cb 0.24 1.56 0.06 0.00 -2.13 0.00 0.00 31.29 31.02 3bb5 h VAL 73 CO -0.25 0.00 0.76 1.57 -1.23 0.00 0.00 177.57 178.42 3bb5 n HIS 74 N -2.57 2.20 -0.34 5.19 -0.00 -1.08 -4.82 115.22 113.80 3bb5 n HIS 74 Ca 0.04 0.31 0.06 0.00 -0.00 0.00 0.00 57.72 58.12 3bb5 n HIS 74 Cb 0.48 -2.52 0.22 0.00 -0.00 0.00 0.00 29.99 28.17 3bb5 n HIS 74 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 3bb5 h PRO 75 N 5.69 0.92 -0.33 1.57 0.11 -1.90 0.16 132.00 138.21 3bb5 h PRO 75 Ca -0.45 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.51 3bb5 h PRO 75 Cb 1.26 -0.21 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 3bb5 h PRO 75 CO 0.87 0.61 -0.18 1.15 -0.21 0.00 0.00 178.00 180.24 3bb5 h THR 76 N 0.95 1.26 -0.43 -1.15 2.02 -1.95 -2.53 112.91 111.08 3bb5 h THR 76 Ca 0.47 -1.19 -0.07 0.00 0.77 0.00 0.00 66.41 66.38 3bb5 h THR 76 Cb 0.44 1.20 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 3bb5 h THR 76 CO -0.26 0.39 -0.02 -0.74 0.37 0.00 0.00 175.52 175.26 3bb5 h HIS 77 N 0.55 0.84 -0.70 3.16 -0.00 -1.54 -2.87 115.15 114.58 3bb5 h HIS 77 Ca 0.09 -0.15 0.09 0.00 -0.00 0.00 0.00 60.37 60.40 3bb5 h HIS 77 Cb 0.62 -0.22 -0.05 0.00 -0.00 0.00 0.00 27.41 27.76 3bb5 h HIS 77 CO 0.02 0.84 0.46 1.96 -0.00 0.00 0.00 177.93 181.22 3bb5 h GLN 78 N 0.60 0.58 -0.23 5.26 1.08 -0.66 0.39 115.11 122.12 3bb5 h GLN 78 Ca 0.12 -0.03 -0.04 0.00 -1.45 0.00 0.00 58.65 57.25 3bb5 h GLN 78 Cb 0.52 -0.13 -0.01 0.00 -0.05 0.00 0.00 27.48 27.81 3bb5 h GLN 78 CO 0.03 0.38 -0.00 -0.09 -0.95 0.00 0.00 178.83 178.20 3bb5 h ARG 79 N 0.59 0.40 -0.02 1.46 2.43 -1.40 -1.63 114.38 116.21 3bb5 h ARG 79 Ca 0.32 -0.13 0.00 0.00 -0.81 0.00 0.00 59.98 59.36 3bb5 h ARG 79 Cb 0.46 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.97 3bb5 h ARG 79 CO -0.11 0.59 0.01 0.00 -1.51 0.00 0.00 179.97 178.95 3bb5 h ALA 80 N 0.80 0.02 -0.67 2.80 0.00 -1.15 -3.00 119.26 118.06 3bb5 h ALA 80 Ca 0.06 0.00 0.13 0.00 0.00 0.00 0.00 54.91 55.11 3bb5 h ALA 80 Cb 0.41 -0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.07 3bb5 h ALA 80 CO 0.01 -0.48 -0.19 0.78 0.00 0.00 0.00 179.25 179.37 3bb5 h GLY 81 N 0.02 0.42 -2.00 0.00 0.00 -0.23 -1.70 103.07 99.58 3bb5 h GLY 81 Ca 0.01 0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.59 3bb5 h GLY 81 CO -0.01 -0.25 0.00 0.61 0.00 0.00 0.00 176.54 176.89 3bb5 n GLY 82 N -1.46 0.41 1.12 4.60 0.00 -0.62 -1.61 105.19 107.63 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 0.89 0.00 -0.00 0.99 4.77 -0.64 -1.55 117.00 121.46 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 0.10 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.15 3bb5 n LEU 84 CO 0.00 0.00 0.82 0.58 -1.33 0.00 0.00 177.39 177.46 3bb5 h VAL 85 N 0.00 0.80 0.00 4.08 2.07 -1.57 -2.20 116.25 119.42 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 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 30.57 3bb5 h VAL 85 CO 0.00 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.59 3bb5 h ALA 86 N 1.05 1.00 -0.00 1.67 0.00 -1.56 -2.75 119.26 118.68 3bb5 h ALA 86 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3bb5 h ALA 86 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.95 3bb5 h ALA 86 CO -0.16 0.00 -0.47 0.43 0.00 0.00 0.00 179.25 179.06 3bb5 n SER 87 N -2.33 0.57 -4.79 0.00 7.64 -0.85 -4.97 113.62 108.89 3bb5 n SER 87 Ca 0.02 -0.34 -0.27 0.00 1.01 0.00 0.00 58.87 59.29 3bb5 n SER 87 Cb 0.24 0.24 -0.06 0.00 -1.01 0.00 0.00 64.21 63.62 3bb5 n SER 87 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3bb5 n ARG 89 N -0.22 2.80 -3.30 0.00 0.63 0.12 -1.57 116.66 115.12 3bb5 n ARG 89 Ca -0.08 1.02 -0.24 0.00 -0.92 0.00 0.00 57.85 57.63 3bb5 n ARG 89 Cb 0.54 -2.91 0.02 0.00 0.45 0.00 0.00 32.46 30.56 3bb5 n ARG 89 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 3bb5 n ASN 90 N 5.63 -5.15 0.00 6.15 3.02 -1.26 -2.17 115.26 121.48 3bb5 n ASN 90 Ca 0.18 -0.40 0.00 0.00 -0.03 0.00 0.00 54.58 54.33 3bb5 n ASN 90 Cb 0.37 -4.17 0.00 0.00 -0.61 0.00 0.00 39.78 35.37 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 -1.46 3.69 0.26 7.41 0.00 -0.61 -2.80 105.19 111.68 3bb5 n GLY 91 Ca -0.05 -0.04 0.15 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.88 1.03 0.00 4.61 0.00 -1.84 -1.49 119.26 120.68 3bb5 h ALA 92 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 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 0.10 0.00 -0.44 0.00 0.00 0.00 179.25 178.91 3bb5 h ASP 93 N 0.00 0.00 -0.52 0.00 3.32 -1.75 -2.57 116.42 114.90 3bb5 h ASP 93 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3bb5 h ASP 93 Cb 0.56 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.11 3bb5 h ASP 93 CO 0.01 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.14 3bb5 n GLY 94 N -0.74 1.45 3.27 2.75 0.00 -0.56 -4.82 105.19 106.54 3bb5 n GLY 94 Ca -0.02 -0.56 -0.32 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.31 2.42 -0.24 -0.61 1.01 -0.97 -1.05 121.20 120.45 3bb5 s ILE 95 Ca 0.35 -0.89 -0.07 0.00 0.00 0.00 0.00 60.65 60.04 3bb5 s ILE 95 Cb 0.18 -1.96 -0.03 0.00 0.01 0.00 0.00 42.46 40.66 3bb5 s ILE 95 CO 0.24 0.55 0.05 -0.22 0.00 0.00 0.00 174.94 175.56 3bb5 s LEU 96 N 0.35 3.41 -0.16 2.97 2.96 -1.26 -5.02 118.68 121.93 3bb5 s LEU 96 Ca -0.16 -0.19 -0.00 0.00 -0.22 0.00 0.00 54.13 53.56 3bb5 s LEU 96 Cb -0.17 -1.90 -0.00 0.00 0.50 0.00 0.00 46.19 44.61 3bb5 s LEU 96 CO 0.08 -0.00 -0.15 -0.69 -1.32 0.00 0.00 176.35 174.27 3bb5 s VAL 97 N 1.43 2.70 -0.07 1.68 1.01 -1.26 -4.18 120.40 121.71 3bb5 s VAL 97 Ca 0.05 -0.76 0.01 0.00 0.00 0.00 0.00 61.98 61.29 3bb5 s VAL 97 Cb -0.15 -2.15 -0.03 0.00 0.00 0.00 0.00 36.38 34.06 3bb5 s VAL 97 CO 0.03 0.51 -0.09 -0.69 0.00 0.00 0.00 175.10 174.86 3bb5 s VAL 98 N 0.86 3.54 -0.59 2.92 1.01 -0.19 -4.99 120.40 122.97 3bb5 s VAL 98 Ca -0.04 -0.53 0.04 0.00 0.00 0.00 0.00 61.98 61.45 3bb5 s VAL 98 Cb -0.15 -2.44 0.16 0.00 0.00 0.00 0.00 36.38 33.94 3bb5 s VAL 98 CO -0.01 0.59 0.39 -1.81 0.00 0.00 0.00 175.10 174.26 3bb5 s ASP 99 N -0.68 4.10 -0.02 3.32 1.01 -1.26 -0.98 116.67 122.17 3bb5 s ASP 99 Ca 0.10 -3.39 -0.30 0.00 0.71 0.00 0.00 52.55 49.67 3bb5 s ASP 99 Cb -0.11 -1.39 -0.04 0.00 1.01 0.00 0.00 42.92 42.39 3bb5 s ASP 99 CO 0.01 -0.15 1.13 -0.76 0.21 0.00 0.00 175.17 175.61 3bb5 s LEU 100 N -0.74 4.32 -0.48 1.23 1.43 -0.39 -4.83 118.68 119.22 3bb5 s LEU 100 Ca 0.23 1.81 -0.17 0.00 -1.03 0.00 0.00 54.13 54.97 3bb5 s LEU 100 Cb -0.11 -3.57 0.06 0.00 0.03 0.00 0.00 46.19 42.60 3bb5 s LEU 100 CO -0.11 -0.47 0.49 -0.70 0.23 0.00 0.00 176.35 175.79 3bb5 s GLU 101 N 1.62 3.05 0.00 1.70 2.12 -1.26 -1.21 118.70 124.72 3bb5 s GLU 101 Ca 0.55 -1.10 0.08 0.00 0.36 0.00 0.00 54.97 54.86 3bb5 s GLU 101 Cb -0.25 -4.10 0.07 0.00 0.26 0.00 0.00 34.13 30.11 3bb5 s GLU 101 CO 0.25 -1.09 0.77 1.33 -0.54 0.00 0.00 175.26 175.97