#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bk3 s SER 12 N 0.00 7.10 0.39 4.39 0.15 -1.26 -4.89 113.70 119.58 3bk3 s SER 12 Ca 0.00 1.85 0.08 0.00 0.70 0.00 0.00 55.95 58.57 3bk3 s SER 12 Cb 0.00 -2.57 0.00 0.00 -1.71 0.00 0.00 66.02 61.74 3bk3 s SER 12 CO 0.00 -0.25 0.53 -0.94 1.20 0.00 0.00 173.24 173.78 3bk3 s SER 13 N -1.75 5.72 -0.15 5.45 1.04 -1.26 -1.55 113.70 121.19 3bk3 s SER 13 Ca 0.55 -0.37 -0.29 0.00 0.48 0.00 0.00 55.95 56.33 3bk3 s SER 13 Cb -0.17 -0.83 -0.06 0.00 0.10 0.00 0.00 66.02 65.06 3bk3 s SER 13 CO 0.22 -0.65 2.11 0.00 0.98 0.00 0.00 173.24 175.91 3bk3 s LYS 15 N 5.75 1.60 0.34 0.00 -2.85 -0.95 -4.92 119.74 118.71 3bk3 s LYS 15 Ca 0.95 -1.52 -0.23 0.00 -1.00 0.00 0.00 55.97 54.18 3bk3 s LYS 15 Cb -0.35 0.42 -0.10 0.00 -2.06 0.00 0.00 37.83 35.74 3bk3 s LYS 15 CO 0.37 -0.64 0.90 0.50 0.10 0.00 0.00 175.35 176.58 3bk3 s ARG 16 N -3.71 4.41 0.08 1.78 3.52 -1.26 -1.38 118.95 122.38 3bk3 s ARG 16 Ca 0.29 1.17 0.06 0.00 -0.13 0.00 0.00 55.73 57.12 3bk3 s ARG 16 Cb 0.01 -2.62 -0.03 0.00 -1.56 0.00 0.00 34.95 30.75 3bk3 s ARG 16 CO 0.14 0.21 -0.17 -1.01 -0.81 0.00 0.00 175.30 173.65 3bk3 s HIS 17 N -1.78 1.46 0.45 5.12 3.76 0.20 -4.92 115.29 119.58 3bk3 s HIS 17 Ca 0.53 -0.44 -0.24 0.00 -0.15 0.00 0.00 55.06 54.76 3bk3 s HIS 17 Cb -0.15 -0.81 -0.08 0.00 1.11 0.00 0.00 32.58 32.65 3bk3 s HIS 17 CO 0.20 0.12 1.18 -2.14 -0.85 0.00 0.00 174.74 173.25 3bk3 s PRO 18 N -1.76 3.81 -0.29 8.40 0.02 -1.26 -0.68 135.00 143.25 3bk3 s PRO 18 Ca 0.02 1.82 -0.09 0.00 0.02 0.00 0.00 61.00 62.76 3bk3 s PRO 18 Cb -0.10 -2.48 0.13 0.00 0.02 0.00 0.00 34.50 32.07 3bk3 s PRO 18 CO 0.03 -0.52 0.62 -1.17 -0.33 0.00 0.00 177.00 175.63 3bk3 s LEU 19 N -2.89 -1.09 -0.23 -5.54 2.96 -1.26 -4.68 118.68 105.94 3bk3 s LEU 19 Ca 0.62 1.49 -0.10 0.00 -0.22 0.00 0.00 54.13 55.92 3bk3 s LEU 19 Cb -0.30 2.18 -0.05 0.00 0.50 0.00 0.00 46.19 48.53 3bk3 s LEU 19 CO 0.37 -0.22 0.13 -0.47 -1.32 0.00 0.00 176.35 174.83 3bk3 s TYR 20 N 2.86 3.27 -0.17 5.38 5.04 -1.26 -0.29 117.35 132.18 3bk3 s TYR 20 Ca -0.05 0.12 -0.05 0.00 -2.44 0.00 0.00 57.07 54.64 3bk3 s TYR 20 Cb -0.12 -2.23 -0.03 0.00 0.35 0.00 0.00 41.96 39.92 3bk3 s TYR 20 CO -0.18 0.02 0.00 0.54 -1.34 0.00 0.00 175.55 174.59 3bk3 s VAL 21 N 1.02 4.26 -0.34 3.14 0.11 0.77 -4.93 120.40 124.44 3bk3 s VAL 21 Ca 0.06 -0.23 -0.09 0.00 -2.93 0.00 0.00 61.98 58.79 3bk3 s VAL 21 Cb -0.14 -2.89 0.01 0.00 -1.53 0.00 0.00 36.38 31.84 3bk3 s VAL 21 CO 0.04 0.48 0.16 -0.62 -3.33 0.00 0.00 175.10 171.83 3bk3 s ASP 22 N 0.37 5.54 0.47 3.54 -1.08 -1.26 -1.36 116.67 122.89 3bk3 s ASP 22 Ca -0.01 -0.78 0.14 0.00 -0.52 0.00 0.00 52.55 51.37 3bk3 s ASP 22 Cb -0.13 -1.98 1.10 0.00 -1.46 0.00 0.00 42.92 40.44 3bk3 s ASP 22 CO 0.02 -0.28 2.08 -0.26 0.52 0.00 0.00 175.17 177.25 3bk3 h PHE 23 N 8.36 0.11 -0.36 -5.34 0.04 -1.70 0.19 116.94 118.23 3bk3 h PHE 23 Ca -0.29 -0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.44 3bk3 h PHE 23 Cb 1.12 -0.04 -0.02 0.00 2.20 0.00 0.00 35.95 39.22 3bk3 h PHE 23 CO 0.61 0.13 0.04 1.03 -0.60 0.00 0.00 178.31 179.52 3bk3 h SER 24 N 0.11 0.51 0.37 2.17 0.87 -1.93 0.18 113.55 115.83 3bk3 h SER 24 Ca 0.03 -0.08 -0.17 0.00 -1.23 0.00 0.00 61.79 60.33 3bk3 h SER 24 Cb 0.10 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 61.91 3bk3 h SER 24 CO 0.00 0.55 -0.72 0.44 -0.53 0.00 0.00 176.83 176.57 3bk3 h ASP 25 N 0.53 0.36 0.05 6.23 3.32 -1.00 -3.05 116.42 122.86 3bk3 h ASP 25 Ca 0.12 -0.24 0.00 0.00 0.02 0.00 0.00 57.03 56.93 3bk3 h ASP 25 Cb 0.28 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.72 3bk3 h ASP 25 CO 0.00 0.97 -0.02 1.33 -1.72 0.00 0.00 179.24 179.80 3bk3 n VAL 26 N -3.81 0.00 -0.25 -1.35 0.24 -1.08 -4.89 118.33 107.19 3bk3 n VAL 26 Ca -0.04 -0.11 0.00 0.00 -2.04 0.00 0.00 64.34 62.16 3bk3 n VAL 26 Cb 0.70 -0.05 0.00 0.00 -1.47 0.00 0.00 33.84 33.03 3bk3 n VAL 26 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3bk3 n GLY 27 N 1.11 0.87 0.30 7.63 0.00 -1.06 -4.98 105.19 109.06 3bk3 n GLY 27 Ca 0.21 -0.05 0.10 0.00 0.00 0.00 0.00 46.02 46.27 3bk3 n GLY 27 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 3bk3 n TRP 28 N -2.25 0.00 0.31 1.61 8.01 0.03 -4.37 117.44 120.77 3bk3 n TRP 28 Ca 0.00 0.00 0.20 0.00 -1.31 0.00 0.00 57.50 56.39 3bk3 n TRP 28 Cb 0.00 0.00 1.06 0.00 -2.01 0.00 0.00 31.31 30.36 3bk3 n TRP 28 CO 0.00 0.00 0.00 -2.95 -1.01 0.00 0.00 177.69 173.73 3bk3 h ASN 29 N 1.48 0.00 1.17 -0.99 -1.07 -1.76 -1.37 115.58 113.04 3bk3 h ASN 29 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 3bk3 h ASN 29 Cb 0.62 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.87 3bk3 h ASN 29 CO 0.00 0.00 0.00 -2.24 0.07 0.00 0.00 177.43 175.26 3bk3 h ASP 30 N 0.00 0.00 0.00 6.14 -0.00 -1.91 -3.25 116.42 117.40 3bk3 h ASP 30 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.03 3bk3 h ASP 30 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.46 3bk3 h ASP 30 CO 0.00 0.00 -0.38 -2.67 -0.00 0.00 0.00 179.24 176.19 3bk3 n TRP 31 N -2.87 0.00 -3.79 4.15 4.27 -0.60 -4.97 117.44 113.62 3bk3 n TRP 31 Ca 0.02 0.00 -0.36 0.00 -3.89 0.00 0.00 57.50 53.27 3bk3 n TRP 31 Cb 0.34 -0.01 -0.13 0.00 -1.36 0.00 0.00 31.31 30.15 3bk3 n TRP 31 CO 0.00 0.00 0.00 0.42 -2.29 0.00 0.00 177.69 175.82 3bk3 s ILE 32 N -1.41 4.00 -0.14 -1.67 1.01 -0.69 -1.94 121.20 120.35 3bk3 s ILE 32 Ca 0.00 -0.36 0.10 0.00 0.00 0.00 0.00 60.65 60.39 3bk3 s ILE 32 Cb 0.01 -2.90 -0.23 0.00 0.01 0.00 0.00 42.46 39.34 3bk3 s ILE 32 CO 0.03 0.31 0.28 1.33 0.00 0.00 0.00 174.94 176.89 3bk3 n VAL 33 N 4.88 1.54 -3.84 2.92 0.24 0.02 -4.52 118.33 119.57 3bk3 n VAL 33 Ca -0.16 -0.77 -0.12 0.00 -2.04 0.00 0.00 64.34 61.25 3bk3 n VAL 33 Cb 0.51 -0.97 -0.12 0.00 -1.47 0.00 0.00 33.84 31.79 3bk3 n VAL 33 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3bk3 s ALA 34 N -2.54 -0.37 0.90 2.33 0.00 -1.13 -4.62 121.76 116.32 3bk3 s ALA 34 Ca -0.13 0.25 -0.14 0.00 0.00 0.00 0.00 51.96 51.94 3bk3 s ALA 34 Cb 0.07 -0.14 0.15 0.00 0.00 0.00 0.00 23.12 23.21 3bk3 s ALA 34 CO 0.79 -0.12 1.25 -2.14 0.00 0.00 0.00 175.76 175.54 3bk3 s PRO 35 N -0.42 1.15 0.21 0.00 0.02 -1.26 -0.80 135.00 133.90 3bk3 s PRO 35 Ca -0.05 -0.27 0.24 0.00 0.02 0.00 0.00 61.00 60.94 3bk3 s PRO 35 Cb -0.03 -1.91 0.91 0.00 0.02 0.00 0.00 34.50 33.49 3bk3 s PRO 35 CO 0.01 -2.08 1.73 -0.35 -0.33 0.00 0.00 177.00 175.98 3bk3 n PRO 36 N -3.56 0.19 -3.11 5.54 -0.04 -1.26 -4.90 135.00 127.86 3bk3 n PRO 36 Ca 0.13 0.32 0.00 0.00 -0.04 0.00 0.00 63.50 63.90 3bk3 n PRO 36 Cb 0.60 -1.80 0.00 0.00 -0.04 0.00 0.00 33.50 32.26 3bk3 n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3bk3 n GLY 37 N 0.53 -1.26 3.58 0.55 0.00 -1.26 -1.78 105.19 105.55 3bk3 n GLY 37 Ca 0.04 -0.86 -0.07 0.00 0.00 0.00 0.00 46.02 45.13 3bk3 n GLY 37 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3bk3 s TYR 38 N -2.93 -0.28 -0.63 1.61 1.13 -0.47 -4.96 117.35 110.82 3bk3 s TYR 38 Ca 0.00 0.08 -0.25 0.00 -1.41 0.00 0.00 57.07 55.50 3bk3 s TYR 38 Cb 0.00 0.57 0.05 0.00 -1.10 0.00 0.00 41.96 41.48 3bk3 s TYR 38 CO 0.00 -0.65 1.05 -1.01 -2.51 0.00 0.00 175.55 172.43 3bk3 s HIS 39 N -3.20 2.62 -0.16 -3.49 3.76 -1.26 -0.16 115.29 113.39 3bk3 s HIS 39 Ca 0.07 -0.12 0.20 0.00 -0.15 0.00 0.00 55.06 55.06 3bk3 s HIS 39 Cb -0.01 -4.32 -0.10 0.00 1.11 0.00 0.00 32.58 29.26 3bk3 s HIS 39 CO -0.05 -1.63 0.86 0.00 -0.85 0.00 0.00 174.74 173.07 3bk3 n ALA 40 N 8.08 2.22 -1.30 -1.40 0.00 0.60 -4.82 120.51 123.90 3bk3 n ALA 40 Ca 0.01 -0.44 0.15 0.00 0.00 0.00 0.00 53.44 53.16 3bk3 n ALA 40 Cb 0.47 -0.98 -0.06 0.00 0.00 0.00 0.00 19.45 18.89 3bk3 n ALA 40 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3bk3 n MET 41 N -2.75 -2.64 -3.98 0.00 2.81 -0.76 -2.29 117.12 107.50 3bk3 n MET 41 Ca -0.06 2.01 -0.09 0.00 -1.81 0.00 0.00 57.70 57.75 3bk3 n MET 41 Cb 0.71 -3.23 -0.05 0.00 -0.71 0.00 0.00 33.22 29.94 3bk3 n MET 41 CO 0.00 0.00 0.00 1.52 1.51 0.00 0.00 175.97 179.00 3bk3 s TYR 42 N -3.47 0.32 -0.11 2.03 -0.85 0.15 -4.68 117.35 110.74 3bk3 s TYR 42 Ca 0.00 -0.70 -0.00 0.00 -0.52 0.00 0.00 57.07 55.85 3bk3 s TYR 42 Cb 0.00 0.26 -0.03 0.00 0.38 0.00 0.00 41.96 42.57 3bk3 s TYR 42 CO 0.00 -1.05 -0.08 0.00 -1.52 0.00 0.00 175.55 172.90 3bk3 s HIS 44 N -0.20 -0.62 0.00 0.00 5.04 -0.48 -4.81 115.29 114.23 3bk3 s HIS 44 Ca 0.02 1.38 0.00 0.00 -1.54 0.00 0.00 55.06 54.92 3bk3 s HIS 44 Cb -0.13 0.26 0.00 0.00 0.04 0.00 0.00 32.58 32.75 3bk3 s HIS 44 CO 0.03 -0.40 0.00 0.41 -2.34 0.00 0.00 174.74 172.44 3bk3 n GLY 45 N 2.15 3.23 3.76 1.59 0.00 -1.26 -2.23 105.19 112.42 3bk3 n GLY 45 Ca -0.16 -1.57 -0.40 0.00 0.00 0.00 0.00 46.02 43.89 3bk3 n GLY 45 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3bk3 s GLU 46 N -2.15 4.74 -0.58 1.61 2.12 -0.60 -4.09 118.70 119.74 3bk3 s GLU 46 Ca 0.00 1.37 -0.21 0.00 0.36 0.00 0.00 54.97 56.48 3bk3 s GLU 46 Cb 0.00 -3.29 0.07 0.00 0.26 0.00 0.00 34.13 31.17 3bk3 s GLU 46 CO 0.00 0.49 0.83 0.00 -0.54 0.00 0.00 175.26 176.04 3bk3 s PRO 48 N 3.45 1.94 -0.03 0.00 0.04 -1.26 -4.70 135.00 134.43 3bk3 s PRO 48 Ca 0.20 -1.08 0.01 0.00 0.04 0.00 0.00 61.00 60.17 3bk3 s PRO 48 Cb -0.18 -2.40 0.02 0.00 0.04 0.00 0.00 34.50 31.99 3bk3 s PRO 48 CO 0.12 -1.22 -0.02 0.12 0.04 0.00 0.00 177.00 176.04 3bk3 s PHE 49 N -3.01 0.47 0.68 0.56 5.36 -1.26 -3.57 117.98 117.21 3bk3 s PHE 49 Ca 0.64 -0.08 -0.17 0.00 -0.96 0.00 0.00 56.93 56.36 3bk3 s PHE 49 Cb -0.07 -0.50 -0.02 0.00 -0.34 0.00 0.00 43.02 42.10 3bk3 s PHE 49 CO 0.42 -0.15 0.95 -2.30 -1.46 0.00 0.00 175.22 172.68 3bk3 n PRO 50 N 4.09 0.66 -1.60 10.12 -0.02 -1.26 -5.09 135.00 141.90 3bk3 n PRO 50 Ca -0.26 0.27 -0.37 0.00 -2.02 0.00 0.00 63.50 61.13 3bk3 n PRO 50 Cb 0.51 -2.19 0.07 0.00 -0.02 0.00 0.00 33.50 31.86 3bk3 n PRO 50 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3bk3 n LEU 51 N -1.28 4.60 -4.45 2.45 4.77 -1.23 -4.98 117.00 116.88 3bk3 n LEU 51 Ca 0.13 0.78 -0.36 0.00 -0.03 0.00 0.00 56.01 56.53 3bk3 n LEU 51 Cb 0.49 -1.46 -0.12 0.00 -2.33 0.00 0.00 43.42 39.99 3bk3 n LEU 51 CO 0.49 -1.57 -0.29 0.00 -1.33 0.00 0.00 177.39 174.69 3bk3 s ALA 52 N -1.54 3.15 0.54 -1.18 0.00 -1.26 -4.98 121.76 116.48 3bk3 s ALA 52 Ca 0.78 -1.09 0.27 0.00 0.00 0.00 0.00 51.96 51.92 3bk3 s ALA 52 Cb -0.38 -2.03 1.44 0.00 0.00 0.00 0.00 23.12 22.15 3bk3 s ALA 52 CO 0.45 -0.41 1.98 0.22 0.00 0.00 0.00 175.76 177.99 3bk3 h ASP 53 N 8.06 0.00 1.42 0.00 3.58 -2.01 -2.16 116.42 125.31 3bk3 h ASP 53 Ca -0.38 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.07 3bk3 h ASP 53 Cb 1.17 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.22 3bk3 h ASP 53 CO 0.59 0.00 -0.04 0.00 -2.88 0.00 0.00 179.24 176.91 3bk3 n HIS 54 N -4.25 0.87 -3.20 0.28 1.44 -1.26 -4.82 115.22 104.27 3bk3 n HIS 54 Ca 0.10 0.25 -0.32 0.00 -2.01 0.00 0.00 57.72 55.75 3bk3 n HIS 54 Cb 0.65 -0.90 -0.05 0.00 0.12 0.00 0.00 29.99 29.81 3bk3 n HIS 54 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 3bk3 s LEU 55 N -4.44 4.06 -0.33 2.39 1.43 -0.81 -5.05 118.68 115.92 3bk3 s LEU 55 Ca 0.11 1.09 -0.16 0.00 -1.03 0.00 0.00 54.13 54.13 3bk3 s LEU 55 Cb 0.13 -3.89 -0.01 0.00 0.03 0.00 0.00 46.19 42.44 3bk3 s LEU 55 CO 0.60 -0.19 0.42 0.21 0.23 0.00 0.00 176.35 177.62 3bk3 s ASN 56 N -2.53 6.25 -0.05 2.29 3.04 -1.26 -4.96 114.94 117.72 3bk3 s ASN 56 Ca 0.51 -0.06 0.05 0.00 0.04 0.00 0.00 52.86 53.40 3bk3 s ASN 56 Cb -0.11 -2.23 -0.01 0.00 -1.54 0.00 0.00 41.25 37.37 3bk3 s ASN 56 CO 0.22 -0.37 -0.20 -0.44 -3.04 0.00 0.00 177.10 173.27 3bk3 s SER 57 N 1.72 2.46 0.62 -4.21 0.01 -1.26 -0.93 113.70 112.10 3bk3 s SER 57 Ca 0.15 -0.40 -0.18 0.00 1.31 0.00 0.00 55.95 56.82 3bk3 s SER 57 Cb -0.16 -0.65 -0.03 0.00 0.21 0.00 0.00 66.02 65.40 3bk3 s SER 57 CO 0.12 0.19 1.24 0.28 0.41 0.00 0.00 173.24 175.48 3bk3 s THR 58 N -0.07 2.40 0.15 1.44 -1.32 -1.08 -4.79 115.64 112.37 3bk3 s THR 58 Ca -0.03 0.25 -0.28 0.00 -1.21 0.00 0.00 61.69 60.42 3bk3 s THR 58 Cb -0.12 -3.09 -0.02 0.00 -1.51 0.00 0.00 72.50 67.76 3bk3 s THR 58 CO 0.02 -0.05 1.57 0.78 -2.21 0.00 0.00 174.62 174.72 3bk3 h ASN 59 N 0.74 -1.55 -0.94 8.08 2.35 -2.00 0.19 115.58 122.45 3bk3 h ASN 59 Ca -0.51 0.23 0.19 0.00 -0.55 0.00 0.00 56.30 55.66 3bk3 h ASN 59 Cb 1.31 0.67 -0.08 0.00 0.05 0.00 0.00 38.32 40.27 3bk3 h ASN 59 CO 0.54 -0.37 0.60 -0.74 -1.65 0.00 0.00 177.43 175.81 3bk3 h HIS 60 N -0.33 0.77 -0.58 1.19 2.76 -1.98 -0.57 115.15 116.41 3bk3 h HIS 60 Ca 0.13 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.30 3bk3 h HIS 60 Cb 0.59 -0.24 -0.03 0.00 1.55 0.00 0.00 27.41 29.28 3bk3 h HIS 60 CO -0.66 0.21 0.29 0.00 -1.30 0.00 0.00 177.93 176.46 3bk3 h ALA 61 N 1.61 0.75 -0.26 5.26 0.00 -1.30 0.96 119.26 126.28 3bk3 h ALA 61 Ca 0.50 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.29 3bk3 h ALA 61 Cb 0.99 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 3bk3 h ALA 61 CO -0.25 0.30 0.17 0.82 0.00 0.00 0.00 179.25 180.29 3bk3 h ILE 62 N 0.79 1.06 -0.40 0.00 2.04 -0.33 0.36 117.51 121.02 3bk3 h ILE 62 Ca 0.20 -0.12 0.04 0.00 1.00 0.00 0.00 64.86 65.99 3bk3 h ILE 62 Cb 0.11 0.68 -0.04 0.00 -0.74 0.00 0.00 36.82 36.83 3bk3 h ILE 62 CO -0.03 0.06 0.15 0.58 0.00 0.00 0.00 178.15 178.92 3bk3 h VAL 63 N 0.35 0.90 0.00 1.67 2.07 -0.68 -1.99 116.25 118.57 3bk3 h VAL 63 Ca 0.10 -0.11 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 3bk3 h VAL 63 Cb -0.03 0.55 -0.00 0.00 -1.52 0.00 0.00 31.29 30.28 3bk3 h VAL 63 CO -0.03 0.06 -0.16 -0.61 0.02 0.00 0.00 177.57 176.85 3bk3 h GLN 64 N 0.32 0.00 -0.09 1.57 4.15 -0.25 -1.75 115.11 119.05 3bk3 h GLN 64 Ca 0.18 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.57 3bk3 h GLN 64 Cb 0.15 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 27.84 3bk3 h GLN 64 CO -0.17 0.16 -0.08 1.15 -1.93 0.00 0.00 178.83 177.96 3bk3 h THR 65 N 0.00 1.35 -0.72 2.39 2.02 -0.21 -2.26 112.91 115.49 3bk3 h THR 65 Ca -0.00 -1.20 0.06 0.00 0.77 0.00 0.00 66.41 66.04 3bk3 h THR 65 Cb 0.41 1.95 -0.06 0.00 -1.74 0.00 0.00 68.15 68.71 3bk3 h THR 65 CO 0.02 0.34 0.41 -0.07 0.37 0.00 0.00 175.52 176.59 3bk3 h LEU 66 N -0.19 0.62 -0.00 2.58 3.38 -0.92 -2.22 115.31 118.56 3bk3 h LEU 66 Ca 0.02 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.02 3bk3 h LEU 66 Cb 0.57 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 3bk3 h LEU 66 CO 0.02 0.40 -0.01 0.58 0.09 0.00 0.00 178.44 179.52 3bk3 h VAL 67 N 0.75 0.98 -0.82 1.22 2.07 -1.31 -2.08 116.25 117.06 3bk3 h VAL 67 Ca 0.32 0.00 0.18 0.00 0.82 0.00 0.00 66.70 68.02 3bk3 h VAL 67 Cb 0.19 0.98 -0.06 0.00 -1.52 0.00 0.00 31.29 30.89 3bk3 h VAL 67 CO -0.18 0.00 0.55 -1.13 0.02 0.00 0.00 177.57 176.83 3bk3 h ASN 68 N -0.01 0.36 0.38 0.57 -1.24 -1.10 0.46 115.58 114.99 3bk3 h ASN 68 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 56.30 57.04 3bk3 h ASN 68 Cb 0.02 -0.04 0.00 0.00 0.73 0.00 0.00 38.32 39.03 3bk3 h ASN 68 CO -0.01 0.16 0.00 -1.54 -1.29 0.00 0.00 177.43 174.75 3bk3 n SER 69 N -4.47 0.01 0.00 1.15 3.41 -0.78 -2.74 113.62 110.19 3bk3 n SER 69 Ca 0.17 0.50 0.00 0.00 -0.26 0.00 0.00 58.87 59.28 3bk3 n SER 69 Cb 0.64 -0.50 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 3bk3 n SER 69 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 3bk3 n VAL 70 N -1.51 0.00 -3.60 -3.33 0.31 0.66 -4.93 118.33 105.93 3bk3 n VAL 70 Ca 0.03 0.00 -0.29 0.00 -0.01 0.00 0.00 64.34 64.06 3bk3 n VAL 70 Cb 0.13 0.10 -0.13 0.00 -0.91 0.00 0.00 33.84 33.03 3bk3 n VAL 70 CO 0.00 0.00 0.00 0.21 -1.32 0.00 0.00 176.83 175.72 3bk3 s ASN 71 N -1.35 3.41 0.00 4.52 2.47 0.13 -4.98 114.94 119.14 3bk3 s ASN 71 Ca 0.00 -2.17 0.21 0.00 0.42 0.00 0.00 52.86 51.31 3bk3 s ASN 71 Cb 0.00 -0.68 1.22 0.00 -1.45 0.00 0.00 41.25 40.34 3bk3 s ASN 71 CO 0.00 -0.32 1.64 -1.54 -3.72 0.00 0.00 177.10 173.16 3bk3 n SER 72 N 4.10 0.00 0.11 -4.21 3.41 -1.23 -1.32 113.62 114.48 3bk3 n SER 72 Ca 0.07 -0.84 0.12 0.00 -0.26 0.00 0.00 58.87 57.97 3bk3 n SER 72 Cb 0.37 0.00 0.20 0.00 -0.26 0.00 0.00 64.21 64.52 3bk3 n SER 72 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3bk3 h LYS 73 N 0.00 0.00 -5.79 4.33 1.57 -1.94 -3.41 116.57 111.34 3bk3 h LYS 73 Ca 0.00 0.00 -0.59 0.00 -1.87 0.00 0.00 60.65 58.19 3bk3 h LYS 73 Cb 0.00 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.22 3bk3 h LYS 73 CO 0.00 0.00 0.40 0.42 -0.57 0.00 0.00 179.45 179.70 3bk3 s ILE 74 N -3.19 4.88 0.97 1.86 -1.09 -0.44 -5.04 121.20 119.14 3bk3 s ILE 74 Ca 0.06 1.51 -0.11 0.00 -2.23 0.00 0.00 60.65 59.88 3bk3 s ILE 74 Cb 0.11 -4.09 0.17 0.00 -1.58 0.00 0.00 42.46 37.07 3bk3 s ILE 74 CO 0.69 -0.03 1.10 -2.16 -1.23 0.00 0.00 174.94 173.31 3bk3 s PRO 75 N 2.57 0.64 0.84 2.79 0.04 -1.26 -4.34 135.00 136.28 3bk3 s PRO 75 Ca 0.34 1.17 -0.11 0.00 0.04 0.00 0.00 61.00 62.44 3bk3 s PRO 75 Cb -0.16 -1.71 0.09 0.00 0.04 0.00 0.00 34.50 32.77 3bk3 s PRO 75 CO 0.09 -2.77 1.09 0.15 0.04 0.00 0.00 177.00 175.60 3bk3 s LYS 76 N -4.68 1.73 0.99 4.56 1.02 -1.26 -4.72 119.74 117.38 3bk3 s LYS 76 Ca 0.66 0.80 -0.12 0.00 0.02 0.00 0.00 55.97 57.33 3bk3 s LYS 76 Cb -0.22 -1.87 0.16 0.00 -0.52 0.00 0.00 37.83 35.39 3bk3 s LYS 76 CO 0.59 -1.91 0.93 0.00 -0.92 0.00 0.00 175.35 174.05 3bk3 n ALA 77 N -3.65 -1.77 -2.46 5.17 0.00 -1.26 -4.99 120.51 111.55 3bk3 n ALA 77 Ca 0.07 -0.75 -0.32 0.00 0.00 0.00 0.00 53.44 52.45 3bk3 n ALA 77 Cb 0.55 -2.05 -0.15 0.00 0.00 0.00 0.00 19.45 17.80 3bk3 n ALA 77 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bk3 s VAL 80 N 2.96 0.08 0.05 0.00 -7.23 -0.44 -4.60 120.40 111.23 3bk3 s VAL 80 Ca 0.33 -1.98 -0.31 0.00 -1.81 0.00 0.00 61.98 58.21 3bk3 s VAL 80 Cb -0.14 -2.39 -0.06 0.00 0.56 0.00 0.00 36.38 34.34 3bk3 s VAL 80 CO 0.12 -0.12 1.39 -2.84 -0.31 0.00 0.00 175.10 173.34 3bk3 s PRO 81 N -4.12 4.31 -0.01 4.82 0.02 -1.26 -0.99 135.00 137.77 3bk3 s PRO 81 Ca 0.35 2.00 0.10 0.00 0.02 0.00 0.00 61.00 63.47 3bk3 s PRO 81 Cb 0.07 -3.44 -0.13 0.00 0.02 0.00 0.00 34.50 31.03 3bk3 s PRO 81 CO 0.09 -0.50 0.33 0.25 -0.33 0.00 0.00 177.00 176.84 3bk3 n THR 82 N 4.34 0.00 -3.97 0.99 -2.24 0.14 -4.85 114.28 108.69 3bk3 n THR 82 Ca 0.12 -0.25 -0.22 0.00 -2.27 0.00 0.00 64.05 61.43 3bk3 n THR 82 Cb 0.43 0.67 -0.17 0.00 -2.10 0.00 0.00 70.33 69.17 3bk3 n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3bk3 s GLU 83 N -2.27 0.75 0.16 -0.78 8.01 -0.75 -4.95 118.70 118.87 3bk3 s GLU 83 Ca 0.00 -0.01 0.07 0.00 0.01 0.00 0.00 54.97 55.04 3bk3 s GLU 83 Cb 0.07 -0.93 -0.04 0.00 -4.31 0.00 0.00 34.13 28.92 3bk3 s GLU 83 CO 0.41 -0.19 -0.15 -0.51 0.01 0.00 0.00 175.26 174.83 3bk3 s LEU 84 N 1.42 2.47 0.22 1.80 1.43 -1.26 -0.27 118.68 124.50 3bk3 s LEU 84 Ca -0.03 -0.91 0.04 0.00 -1.03 0.00 0.00 54.13 52.21 3bk3 s LEU 84 Cb -0.13 -0.63 -0.05 0.00 0.03 0.00 0.00 46.19 45.41 3bk3 s LEU 84 CO -0.03 -0.15 -0.04 -0.94 0.23 0.00 0.00 176.35 175.42 3bk3 s SER 85 N -2.84 2.03 0.46 2.29 1.04 0.32 -4.80 113.70 112.19 3bk3 s SER 85 Ca 0.15 -1.16 0.00 0.00 0.48 0.00 0.00 55.95 55.42 3bk3 s SER 85 Cb -0.03 -0.03 -0.00 0.00 0.10 0.00 0.00 66.02 66.05 3bk3 s SER 85 CO 0.05 -0.43 0.68 0.00 0.98 0.00 0.00 173.24 174.52 3bk3 s ALA 86 N -3.30 3.75 0.23 5.32 0.00 -1.26 -0.90 121.76 125.59 3bk3 s ALA 86 Ca 0.26 -1.06 0.00 0.00 0.00 0.00 0.00 51.96 51.16 3bk3 s ALA 86 Cb 0.04 -2.15 -0.04 0.00 0.00 0.00 0.00 23.12 20.97 3bk3 s ALA 86 CO 0.08 -0.40 0.12 0.96 0.00 0.00 0.00 175.76 176.52 3bk3 s ILE 87 N -2.57 0.19 -0.15 0.00 -4.36 -0.68 -4.83 121.20 108.80 3bk3 s ILE 87 Ca 0.49 -2.00 -0.06 0.00 -0.26 0.00 0.00 60.65 58.81 3bk3 s ILE 87 Cb -0.10 -2.55 -0.04 0.00 1.25 0.00 0.00 42.46 41.02 3bk3 s ILE 87 CO 0.38 0.00 0.07 -0.44 0.24 0.00 0.00 174.94 175.19 3bk3 s SER 88 N -3.22 5.74 0.06 4.36 0.01 -1.26 -0.85 113.70 118.54 3bk3 s SER 88 Ca 0.39 0.18 0.04 0.00 1.31 0.00 0.00 55.95 57.87 3bk3 s SER 88 Cb 0.07 -1.90 -0.03 0.00 0.21 0.00 0.00 66.02 64.38 3bk3 s SER 88 CO 0.13 0.26 -0.12 -0.04 0.41 0.00 0.00 173.24 173.89 3bk3 s MET 89 N -0.17 0.72 -0.37 12.44 1.00 -0.66 -4.61 119.30 127.64 3bk3 s MET 89 Ca 0.08 -0.91 -0.10 0.00 0.00 0.00 0.00 55.69 54.76 3bk3 s MET 89 Cb -0.12 -0.62 0.03 0.00 0.00 0.00 0.00 34.83 34.13 3bk3 s MET 89 CO 0.01 0.13 0.20 -1.17 0.00 0.00 0.00 175.02 174.19 3bk3 s LEU 90 N -1.75 4.70 0.00 -0.03 2.96 0.02 -1.51 118.68 123.06 3bk3 s LEU 90 Ca -0.04 -1.03 0.00 0.00 -0.22 0.00 0.00 54.13 52.84 3bk3 s LEU 90 Cb -0.09 -2.01 0.00 0.00 0.50 0.00 0.00 46.19 44.59 3bk3 s LEU 90 CO 0.01 -0.39 0.00 1.15 -1.32 0.00 0.00 176.35 175.81 3bk3 n MET 91 N 4.98 3.18 -3.27 1.98 0.00 0.31 -0.80 117.12 123.49 3bk3 n MET 91 Ca -0.12 0.00 -0.02 0.00 0.00 0.00 0.00 57.70 57.56 3bk3 n MET 91 Cb 0.46 0.00 -0.04 0.00 0.00 0.00 0.00 33.22 33.63 3bk3 n MET 91 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 175.97 174.80 3bk3 s LEU 92 N 0.00 -1.05 0.00 3.17 0.20 -0.82 -2.86 118.68 117.33 3bk3 s LEU 92 Ca 0.00 0.66 -0.14 0.00 0.69 0.00 0.00 54.13 55.34 3bk3 s LEU 92 Cb 0.00 1.73 0.19 0.00 -0.43 0.00 0.00 46.19 47.68 3bk3 s LEU 92 CO 0.00 -0.27 1.13 -0.90 -0.29 0.00 0.00 176.35 176.02 3bk3 n ASP 93 N 5.40 0.11 0.00 3.68 5.68 -0.74 -4.81 116.55 125.87 3bk3 n ASP 93 Ca -0.03 -1.42 0.00 0.00 -0.50 0.00 0.00 54.79 52.84 3bk3 n ASP 93 Cb 0.51 -0.86 0.00 0.00 -1.14 0.00 0.00 41.12 39.62 3bk3 n ASP 93 CO 0.00 0.00 0.00 -1.84 -1.33 0.00 0.00 177.20 174.03 3bk3 n GLU 94 N -3.39 0.00 -0.06 0.11 0.00 -1.26 -0.66 120.64 115.38 3bk3 n GLU 94 Ca 0.14 0.43 0.02 0.00 0.00 0.00 0.00 57.16 57.75 3bk3 n GLU 94 Cb 0.49 -1.56 0.05 0.00 0.00 0.00 0.00 31.44 30.43 3bk3 n GLU 94 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 3bk3 n ASN 95 N -1.43 2.32 0.00 -1.84 4.13 -1.26 -4.96 115.26 112.22 3bk3 n ASN 95 Ca 0.00 -2.01 0.00 0.00 1.68 0.00 0.00 54.58 54.25 3bk3 n ASN 95 Cb 0.06 -0.08 0.00 0.00 -1.54 0.00 0.00 39.78 38.22 3bk3 n ASN 95 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 3bk3 n GLU 96 N -0.17 -0.39 -2.23 3.52 4.71 0.17 -5.00 120.64 121.24 3bk3 n GLU 96 Ca 0.04 0.10 -0.36 0.00 -0.01 0.00 0.00 57.16 56.93 3bk3 n GLU 96 Cb 0.31 -3.38 0.00 0.00 -1.01 0.00 0.00 31.44 27.36 3bk3 n GLU 96 CO 0.00 0.00 0.00 0.15 0.09 0.00 0.00 177.13 177.37 3bk3 s LYS 97 N -0.44 3.44 -0.39 3.49 3.01 -1.26 -4.75 119.74 122.84 3bk3 s LYS 97 Ca 0.00 1.69 -0.11 0.00 -1.01 0.00 0.00 55.97 56.53 3bk3 s LYS 97 Cb 0.00 -2.12 0.04 0.00 -1.01 0.00 0.00 37.83 34.74 3bk3 s LYS 97 CO 0.00 -0.79 0.24 0.08 0.51 0.00 0.00 175.35 175.38 3bk3 s VAL 98 N -1.68 4.61 -0.05 3.17 1.01 -1.26 -1.80 120.40 124.39 3bk3 s VAL 98 Ca 0.70 -0.96 0.04 0.00 0.00 0.00 0.00 61.98 61.76 3bk3 s VAL 98 Cb -0.26 -3.63 -0.03 0.00 0.00 0.00 0.00 36.38 32.47 3bk3 s VAL 98 CO 0.30 -0.32 -0.15 -0.69 0.00 0.00 0.00 175.10 174.24 3bk3 s VAL 99 N 1.55 3.01 -0.25 2.92 1.01 -1.13 -4.98 120.40 122.53 3bk3 s VAL 99 Ca 0.02 -0.74 -0.08 0.00 0.00 0.00 0.00 61.98 61.19 3bk3 s VAL 99 Cb -0.20 -2.17 -0.03 0.00 0.00 0.00 0.00 36.38 33.97 3bk3 s VAL 99 CO 0.06 0.59 0.08 -0.22 0.00 0.00 0.00 175.10 175.61 3bk3 s LEU 100 N -0.69 3.50 0.14 3.92 2.96 -1.26 -0.53 118.68 126.72 3bk3 s LEU 100 Ca 0.11 -0.17 0.08 0.00 -0.22 0.00 0.00 54.13 53.92 3bk3 s LEU 100 Cb -0.11 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.61 3bk3 s LEU 100 CO 0.01 -0.02 -0.17 -0.54 -1.32 0.00 0.00 176.35 174.30 3bk3 s LYS 101 N 1.53 1.18 -0.16 1.98 1.02 -0.57 -5.00 119.74 119.72 3bk3 s LYS 101 Ca 0.06 -1.31 -0.08 0.00 0.02 0.00 0.00 55.97 54.66 3bk3 s LYS 101 Cb -0.15 -1.22 -0.04 0.00 -0.52 0.00 0.00 37.83 35.90 3bk3 s LYS 101 CO 0.04 0.25 0.11 -0.80 -0.92 0.00 0.00 175.35 174.03 3bk3 s ASN 102 N -2.47 6.08 -0.22 2.83 0.02 -1.26 -1.66 114.94 118.26 3bk3 s ASN 102 Ca 0.12 0.29 -0.02 0.00 -1.02 0.00 0.00 52.86 52.23 3bk3 s ASN 102 Cb -0.06 -2.00 0.01 0.00 0.02 0.00 0.00 41.25 39.22 3bk3 s ASN 102 CO 0.05 0.29 -0.09 -0.31 0.02 0.00 0.00 177.10 177.06 3bk3 s TYR 103 N -0.29 2.96 0.94 2.20 1.51 -0.03 -4.99 117.35 119.65 3bk3 s TYR 103 Ca 0.10 -1.37 -0.12 0.00 -1.01 0.00 0.00 57.07 54.67 3bk3 s TYR 103 Cb -0.12 -2.04 0.15 0.00 -0.11 0.00 0.00 41.96 39.85 3bk3 s TYR 103 CO 0.01 -0.69 1.10 -0.65 -1.11 0.00 0.00 175.55 174.22 3bk3 s GLN 104 N 1.37 0.91 -1.52 -0.62 -1.52 -1.26 -1.69 119.66 115.33 3bk3 s GLN 104 Ca 0.03 0.52 -0.10 0.00 -1.95 0.00 0.00 55.36 53.86 3bk3 s GLN 104 Cb -0.15 -1.79 0.07 0.00 -0.22 0.00 0.00 33.01 30.92 3bk3 s GLN 104 CO -0.06 -2.41 0.79 -0.25 -0.25 0.00 0.00 175.29 173.11 3bk3 n ASP 105 N -3.95 -3.03 -0.03 5.90 8.00 -1.25 -4.85 116.55 117.33 3bk3 n ASP 105 Ca 0.06 -0.88 -0.00 0.00 0.71 0.00 0.00 54.79 54.67 3bk3 n ASP 105 Cb 0.57 -3.48 -0.08 0.00 -0.02 0.00 0.00 41.12 38.11 3bk3 n ASP 105 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04 3bk3 n MET 106 N -4.50 1.47 -4.81 -1.24 2.81 -0.71 -4.92 117.12 105.23 3bk3 n MET 106 Ca -0.07 -0.05 -0.33 0.00 -1.81 0.00 0.00 57.70 55.45 3bk3 n MET 106 Cb 0.57 -1.25 -0.15 0.00 -0.71 0.00 0.00 33.22 31.68 3bk3 n MET 106 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 3bk3 s VAL 107 N -2.45 2.62 -0.51 2.03 1.01 -0.08 -4.77 120.40 118.25 3bk3 s VAL 107 Ca -0.04 -0.81 -0.28 0.00 0.00 0.00 0.00 61.98 60.85 3bk3 s VAL 107 Cb 0.05 -2.08 0.02 0.00 0.00 0.00 0.00 36.38 34.37 3bk3 s VAL 107 CO 0.41 0.53 1.30 -0.69 0.00 0.00 0.00 175.10 176.65 3bk3 s VAL 108 N 0.52 3.97 0.04 2.92 1.01 -0.97 -0.53 120.40 127.36 3bk3 s VAL 108 Ca -0.11 0.92 -0.09 0.00 0.00 0.00 0.00 61.98 62.69 3bk3 s VAL 108 Cb -0.16 -4.49 -0.32 0.00 0.00 0.00 0.00 36.38 31.42 3bk3 s VAL 108 CO 0.04 -1.07 1.02 -0.33 0.00 0.00 0.00 175.10 174.77 3bk3 h GLU 109 N 10.20 0.39 -2.69 2.72 4.39 -0.96 -3.46 114.58 125.16 3bk3 h GLU 109 Ca -0.26 -0.67 -0.06 0.00 0.34 0.00 0.00 59.36 58.71 3bk3 h GLU 109 Cb 1.08 0.25 -0.17 0.00 -0.10 0.00 0.00 28.75 29.81 3bk3 h GLU 109 CO 1.15 1.31 0.04 0.20 -1.16 0.00 0.00 179.01 180.55 3bk3 s GLY 110 N -4.69 -0.43 0.32 -3.84 0.00 -0.61 -4.95 107.32 93.12 3bk3 s GLY 110 Ca -0.07 0.67 0.09 0.00 0.00 0.00 0.00 44.72 45.41 3bk3 s GLY 110 CO 0.91 0.37 0.01 0.00 0.00 0.00 0.00 173.10 174.38 3bk3 s GLY 112 N -3.71 -0.04 -0.19 0.00 0.00 -0.17 -4.67 107.32 98.54 3bk3 s GLY 112 Ca 0.34 -0.22 -0.16 0.00 0.00 0.00 0.00 44.72 44.68 3bk3 s GLY 112 CO 0.20 0.25 0.42 0.00 0.00 0.00 0.00 173.10 173.96