#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 6.25 0.30 4.39 0.15 -1.26 -4.82 113.70 118.72 3bk3 s SER 12 Ca 0.00 2.68 -0.01 0.00 0.70 0.00 0.00 55.95 59.32 3bk3 s SER 12 Cb 0.00 -2.64 -0.04 0.00 -1.71 0.00 0.00 66.02 61.63 3bk3 s SER 12 CO 0.00 -0.89 0.51 -0.94 1.20 0.00 0.00 173.24 173.11 3bk3 s SER 13 N -0.72 6.34 0.20 5.45 1.04 -1.26 -0.65 113.70 124.10 3bk3 s SER 13 Ca 0.58 0.47 -0.31 0.00 0.48 0.00 0.00 55.95 57.17 3bk3 s SER 13 Cb -0.39 -2.04 -0.16 0.00 0.10 0.00 0.00 66.02 63.53 3bk3 s SER 13 CO 0.50 -0.21 0.91 0.00 0.98 0.00 0.00 173.24 175.41 3bk3 s LYS 15 N -0.87 0.31 0.47 0.00 2.20 -0.85 -4.92 119.74 116.07 3bk3 s LYS 15 Ca 0.68 0.05 -0.19 0.00 -0.36 0.00 0.00 55.97 56.15 3bk3 s LYS 15 Cb -0.87 0.15 -0.09 0.00 -1.51 0.00 0.00 37.83 35.50 3bk3 s LYS 15 CO 0.56 -0.10 0.96 0.50 -0.36 0.00 0.00 175.35 176.91 3bk3 s ARG 16 N -1.21 4.08 0.03 4.03 3.52 -1.26 -1.88 118.95 126.26 3bk3 s ARG 16 Ca 0.04 1.03 0.01 0.00 -0.13 0.00 0.00 55.73 56.68 3bk3 s ARG 16 Cb -0.01 -2.16 -0.02 0.00 -1.56 0.00 0.00 34.95 31.20 3bk3 s ARG 16 CO -0.04 -0.15 -0.04 -1.01 -0.81 0.00 0.00 175.30 173.25 3bk3 s HIS 17 N -2.40 0.38 0.53 5.12 3.76 0.14 -4.92 115.29 117.89 3bk3 s HIS 17 Ca 0.60 -0.48 -0.22 0.00 -0.15 0.00 0.00 55.06 54.80 3bk3 s HIS 17 Cb -0.09 -0.25 -0.06 0.00 1.11 0.00 0.00 32.58 33.29 3bk3 s HIS 17 CO 0.22 -0.14 1.36 -2.14 -0.85 0.00 0.00 174.74 173.19 3bk3 s PRO 18 N -1.39 3.26 -0.30 8.40 0.02 -1.26 -1.26 135.00 142.46 3bk3 s PRO 18 Ca -0.13 2.25 -0.12 0.00 0.02 0.00 0.00 61.00 63.02 3bk3 s PRO 18 Cb -0.09 -2.34 0.14 0.00 0.02 0.00 0.00 34.50 32.24 3bk3 s PRO 18 CO -0.01 -1.10 0.80 -1.17 -0.33 0.00 0.00 177.00 175.20 3bk3 s LEU 19 N -3.36 -0.89 -0.19 -5.54 2.96 -1.26 -4.63 118.68 105.76 3bk3 s LEU 19 Ca 0.69 1.23 -0.11 0.00 -0.22 0.00 0.00 54.13 55.73 3bk3 s LEU 19 Cb -0.41 2.02 -0.05 0.00 0.50 0.00 0.00 46.19 48.26 3bk3 s LEU 19 CO 0.49 -0.17 0.15 -0.47 -1.32 0.00 0.00 176.35 175.03 3bk3 s TYR 20 N 2.67 3.42 -0.19 5.38 5.04 -1.26 -1.52 117.35 130.89 3bk3 s TYR 20 Ca -0.05 0.37 -0.04 0.00 -2.44 0.00 0.00 57.07 54.91 3bk3 s TYR 20 Cb -0.09 -2.19 -0.02 0.00 0.35 0.00 0.00 41.96 40.01 3bk3 s TYR 20 CO -0.18 0.28 -0.02 0.08 -1.34 0.00 0.00 175.55 174.37 3bk3 s VAL 21 N 0.37 3.80 -0.27 3.14 1.01 0.50 -4.94 120.40 124.02 3bk3 s VAL 21 Ca 0.09 -0.37 -0.04 0.00 0.00 0.00 0.00 61.98 61.66 3bk3 s VAL 21 Cb -0.11 -2.70 0.02 0.00 0.00 0.00 0.00 36.38 33.58 3bk3 s VAL 21 CO -0.01 0.45 0.01 -0.62 0.00 0.00 0.00 175.10 174.93 3bk3 s ASP 22 N 0.88 4.74 0.45 3.32 2.15 -1.26 -0.76 116.67 126.20 3bk3 s ASP 22 Ca 0.00 -0.76 0.14 0.00 0.43 0.00 0.00 52.55 52.36 3bk3 s ASP 22 Cb -0.14 -1.78 1.01 0.00 -0.30 0.00 0.00 42.92 41.70 3bk3 s ASP 22 CO 0.02 -0.15 2.00 -0.26 -0.17 0.00 0.00 175.17 176.60 3bk3 h PHE 23 N 8.13 0.02 -0.37 -5.34 0.04 -1.60 0.14 116.94 117.97 3bk3 h PHE 23 Ca -0.32 -0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.41 3bk3 h PHE 23 Cb 1.12 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 39.25 3bk3 h PHE 23 CO 0.60 0.18 0.08 0.77 -0.60 0.00 0.00 178.31 179.34 3bk3 h SER 24 N 0.02 0.50 1.04 2.17 0.02 -1.93 0.42 113.55 115.78 3bk3 h SER 24 Ca 0.00 -0.07 -0.12 0.00 -0.84 0.00 0.00 61.79 60.76 3bk3 h SER 24 Cb 0.30 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 62.69 3bk3 h SER 24 CO 0.02 0.51 -0.56 0.44 -1.14 0.00 0.00 176.83 176.10 3bk3 h ASP 25 N 0.53 0.00 0.80 3.07 3.32 -1.35 -2.86 116.42 119.93 3bk3 h ASP 25 Ca 0.12 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.17 3bk3 h ASP 25 Cb 0.22 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.77 3bk3 h ASP 25 CO -0.00 0.56 -0.57 0.52 -1.72 0.00 0.00 179.24 178.03 3bk3 n VAL 26 N -3.44 0.27 -0.06 -1.35 0.31 -0.96 -4.95 118.33 108.15 3bk3 n VAL 26 Ca 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 64.34 64.13 3bk3 n VAL 26 Cb 0.67 -0.07 0.00 0.00 -0.91 0.00 0.00 33.84 33.53 3bk3 n VAL 26 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3bk3 n GLY 27 N 1.38 0.97 0.02 2.92 0.00 -0.45 -4.98 105.19 105.05 3bk3 n GLY 27 Ca 0.04 -0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.06 0.00 -0.51 1.61 8.01 0.01 -4.44 117.44 120.06 3bk3 n TRP 28 Ca 0.00 0.00 0.44 0.00 -1.31 0.00 0.00 57.50 56.63 3bk3 n TRP 28 Cb 0.00 0.00 0.77 0.00 -2.01 0.00 0.00 31.31 30.07 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 0.11 0.00 1.09 -0.99 -1.07 -1.79 0.77 115.58 113.70 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 0.44 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.69 3bk3 h ASN 29 CO 0.00 0.00 0.00 -0.90 0.07 0.00 0.00 177.43 176.60 3bk3 n ASP 30 N -3.99 0.42 0.00 6.14 5.75 -1.26 -3.56 116.55 120.05 3bk3 n ASP 30 Ca 0.35 0.55 0.00 0.00 -0.01 0.00 0.00 54.79 55.68 3bk3 n ASP 30 Cb 1.65 -0.66 0.00 0.00 -1.03 0.00 0.00 41.12 41.07 3bk3 n ASP 30 CO 0.00 0.00 0.00 -2.67 -0.11 0.00 0.00 177.20 174.42 3bk3 n TRP 31 N -1.91 0.00 -3.68 2.11 4.27 0.20 -4.89 117.44 113.53 3bk3 n TRP 31 Ca 0.05 0.00 -0.38 0.00 -3.89 0.00 0.00 57.50 53.28 3bk3 n TRP 31 Cb 0.34 0.00 -0.12 0.00 -1.36 0.00 0.00 31.31 30.17 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 -1.32 4.36 -0.19 -1.67 1.01 -0.82 -0.16 121.20 122.42 3bk3 s ILE 32 Ca 0.00 -0.60 0.18 0.00 0.00 0.00 0.00 60.65 60.23 3bk3 s ILE 32 Cb 0.00 -3.27 -0.01 0.00 0.01 0.00 0.00 42.46 39.19 3bk3 s ILE 32 CO 0.00 0.02 1.12 -0.37 0.00 0.00 0.00 174.94 175.71 3bk3 h VAL 33 N 5.78 0.44 -1.67 2.92 -1.51 -0.27 -3.41 116.25 118.53 3bk3 h VAL 33 Ca -0.31 -1.74 0.04 0.00 -1.23 0.00 0.00 66.70 63.47 3bk3 h VAL 33 Cb 1.13 2.02 -0.25 0.00 -2.13 0.00 0.00 31.29 32.06 3bk3 h VAL 33 CO 0.62 0.25 0.41 0.00 -1.23 0.00 0.00 177.57 177.62 3bk3 s ALA 34 N -3.06 -1.93 0.83 5.19 0.00 -1.11 -4.72 121.76 116.95 3bk3 s ALA 34 Ca 0.00 1.85 -0.12 0.00 0.00 0.00 0.00 51.96 53.70 3bk3 s ALA 34 Cb 0.08 -1.28 0.09 0.00 0.00 0.00 0.00 23.12 22.01 3bk3 s ALA 34 CO 0.77 -0.26 1.17 -2.14 0.00 0.00 0.00 175.76 175.30 3bk3 s PRO 35 N 0.07 1.83 0.16 0.00 0.02 -1.26 0.16 135.00 135.98 3bk3 s PRO 35 Ca 0.02 0.16 0.23 0.00 0.02 0.00 0.00 61.00 61.43 3bk3 s PRO 35 Cb -0.04 -1.93 0.90 0.00 0.02 0.00 0.00 34.50 33.45 3bk3 s PRO 35 CO -0.04 -1.70 1.71 -0.35 -0.33 0.00 0.00 177.00 176.30 3bk3 n PRO 36 N -3.40 0.15 -3.19 5.54 -0.04 -1.26 -4.88 135.00 127.92 3bk3 n PRO 36 Ca 0.08 0.27 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 3bk3 n PRO 36 Cb 0.61 -1.73 0.00 0.00 -0.04 0.00 0.00 33.50 32.33 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 0.58 -1.32 3.60 0.55 0.00 -1.26 -1.47 105.19 105.87 3bk3 n GLY 37 Ca 0.04 -0.94 -0.04 0.00 0.00 0.00 0.00 46.02 45.08 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 -2.70 -0.16 -0.80 1.61 1.13 0.07 -4.98 117.35 111.51 3bk3 s TYR 38 Ca 0.00 0.04 -0.23 0.00 -1.41 0.00 0.00 57.07 55.47 3bk3 s TYR 38 Cb 0.00 0.55 0.07 0.00 -1.10 0.00 0.00 41.96 41.48 3bk3 s TYR 38 CO 0.00 -0.41 1.17 -1.01 -2.51 0.00 0.00 175.55 172.79 3bk3 s HIS 39 N -2.75 2.62 0.05 -3.49 3.76 -1.26 -0.37 115.29 113.86 3bk3 s HIS 39 Ca 0.10 -0.63 0.09 0.00 -0.15 0.00 0.00 55.06 54.47 3bk3 s HIS 39 Cb 0.00 -4.46 -0.16 0.00 1.11 0.00 0.00 32.58 29.07 3bk3 s HIS 39 CO -0.04 -1.79 1.25 0.00 -0.85 0.00 0.00 174.74 173.31 3bk3 h ALA 40 N 9.60 0.45 -2.87 -1.40 0.00 -1.55 -3.45 119.26 120.04 3bk3 h ALA 40 Ca -0.11 -0.87 0.29 0.00 0.00 0.00 0.00 54.91 54.22 3bk3 h ALA 40 Cb 1.04 -0.09 -0.11 0.00 0.00 0.00 0.00 17.79 18.63 3bk3 h ALA 40 CO 1.24 1.15 -0.71 -1.33 0.00 0.00 0.00 179.25 179.61 3bk3 n MET 41 N -3.29 -2.45 -3.92 0.00 2.81 -0.72 -1.55 117.12 108.00 3bk3 n MET 41 Ca -0.01 1.83 -0.10 0.00 -1.81 0.00 0.00 57.70 57.61 3bk3 n MET 41 Cb 0.91 -3.04 -0.02 0.00 -0.71 0.00 0.00 33.22 30.36 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 -3.23 0.30 -0.09 2.03 -0.85 -0.39 -4.59 117.35 110.53 3bk3 s TYR 42 Ca 0.00 -0.77 0.02 0.00 -0.52 0.00 0.00 57.07 55.80 3bk3 s TYR 42 Cb 0.00 0.48 -0.02 0.00 0.38 0.00 0.00 41.96 42.80 3bk3 s TYR 42 CO 0.00 -1.28 -0.15 0.00 -1.52 0.00 0.00 175.55 172.60 3bk3 s HIS 44 N -0.14 -0.48 0.00 0.00 5.04 -0.79 -4.85 115.29 114.07 3bk3 s HIS 44 Ca -0.01 0.86 0.00 0.00 -1.54 0.00 0.00 55.06 54.37 3bk3 s HIS 44 Cb -0.14 0.27 0.00 0.00 0.04 0.00 0.00 32.58 32.75 3bk3 s HIS 44 CO 0.03 -0.48 0.00 0.41 -2.34 0.00 0.00 174.74 172.36 3bk3 n GLY 45 N 1.31 3.50 3.82 1.59 0.00 -1.26 -2.01 105.19 112.13 3bk3 n GLY 45 Ca -0.19 -1.71 -0.33 0.00 0.00 0.00 0.00 46.02 43.79 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 -2.31 3.95 -0.45 1.61 2.12 0.18 -3.95 118.70 119.85 3bk3 s GLU 46 Ca 0.00 1.15 -0.08 0.00 0.36 0.00 0.00 54.97 56.41 3bk3 s GLU 46 Cb 0.00 -2.13 0.11 0.00 0.26 0.00 0.00 34.13 32.37 3bk3 s GLU 46 CO 0.00 -0.28 0.30 0.00 -0.54 0.00 0.00 175.26 174.74 3bk3 s PRO 48 N 1.31 1.94 -0.05 0.00 0.04 -1.26 -4.58 135.00 132.40 3bk3 s PRO 48 Ca 0.06 -1.02 -0.00 0.00 0.04 0.00 0.00 61.00 60.08 3bk3 s PRO 48 Cb -0.25 -2.38 0.03 0.00 0.04 0.00 0.00 34.50 31.94 3bk3 s PRO 48 CO -0.01 -1.23 -0.01 0.12 0.04 0.00 0.00 177.00 175.90 3bk3 s PHE 49 N -3.03 0.60 0.52 0.56 5.36 -1.26 -3.61 117.98 117.11 3bk3 s PHE 49 Ca 0.64 -0.13 -0.21 0.00 -0.96 0.00 0.00 56.93 56.27 3bk3 s PHE 49 Cb -0.07 -0.65 -0.08 0.00 -0.34 0.00 0.00 43.02 41.88 3bk3 s PHE 49 CO 0.43 -0.23 0.81 -2.30 -1.46 0.00 0.00 175.22 172.47 3bk3 n PRO 50 N 4.50 0.90 -1.55 10.12 -0.02 -1.26 -5.10 135.00 142.59 3bk3 n PRO 50 Ca -0.18 0.34 -0.37 0.00 -2.02 0.00 0.00 63.50 61.26 3bk3 n PRO 50 Cb 0.50 -1.93 0.06 0.00 -0.02 0.00 0.00 33.50 32.11 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 0.19 3.34 -4.52 2.45 7.99 -1.24 -4.96 117.00 120.25 3bk3 n LEU 51 Ca 0.12 0.76 -0.38 0.00 -0.01 0.00 0.00 56.01 56.49 3bk3 n LEU 51 Cb 0.44 -1.37 -0.11 0.00 -0.11 0.00 0.00 43.42 42.27 3bk3 n LEU 51 CO 0.53 -2.07 -0.18 0.00 -1.51 0.00 0.00 177.39 174.15 3bk3 s ALA 52 N -1.60 3.42 0.39 -1.18 0.00 -1.26 -4.99 121.76 116.54 3bk3 s ALA 52 Ca 0.75 -1.22 0.15 0.00 0.00 0.00 0.00 51.96 51.64 3bk3 s ALA 52 Cb -0.40 -2.44 1.01 0.00 0.00 0.00 0.00 23.12 21.29 3bk3 s ALA 52 CO 0.48 -0.70 1.83 0.22 0.00 0.00 0.00 175.76 177.59 3bk3 h ASP 53 N 8.37 0.49 0.40 0.00 3.58 -2.01 -1.70 116.42 125.55 3bk3 h ASP 53 Ca -0.34 0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.16 3bk3 h ASP 53 Cb 1.17 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 42.19 3bk3 h ASP 53 CO 0.59 0.19 0.00 0.00 -2.88 0.00 0.00 179.24 177.14 3bk3 n HIS 54 N -4.56 0.00 -3.68 0.28 1.44 -1.26 -4.83 115.22 102.60 3bk3 n HIS 54 Ca 0.20 0.00 -0.37 0.00 -2.01 0.00 0.00 57.72 55.54 3bk3 n HIS 54 Cb 0.68 -0.23 -0.06 0.00 0.12 0.00 0.00 29.99 30.50 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 -2.45 4.43 -0.37 2.39 1.43 -0.64 -5.05 118.68 118.42 3bk3 s LEU 55 Ca 0.29 0.72 -0.27 0.00 -1.03 0.00 0.00 54.13 53.84 3bk3 s LEU 55 Cb 0.18 -2.40 0.02 0.00 0.03 0.00 0.00 46.19 44.02 3bk3 s LEU 55 CO 0.39 0.35 1.01 0.21 0.23 0.00 0.00 176.35 178.54 3bk3 s ASN 56 N -1.14 6.75 -0.00 2.29 3.04 -1.26 -4.95 114.94 119.66 3bk3 s ASN 56 Ca 0.21 0.70 0.02 0.00 0.04 0.00 0.00 52.86 53.83 3bk3 s ASN 56 Cb -0.14 -2.50 -0.00 0.00 -1.54 0.00 0.00 41.25 37.06 3bk3 s ASN 56 CO 0.10 -0.93 -0.06 -0.44 -3.04 0.00 0.00 177.10 172.73 3bk3 s SER 57 N 1.91 0.70 0.81 -4.21 0.01 -1.26 -0.22 113.70 111.44 3bk3 s SER 57 Ca 0.42 -0.11 -0.11 0.00 1.31 0.00 0.00 55.95 57.46 3bk3 s SER 57 Cb -0.11 -0.08 0.08 0.00 0.21 0.00 0.00 66.02 66.12 3bk3 s SER 57 CO 0.20 0.07 1.09 0.42 0.41 0.00 0.00 173.24 175.43 3bk3 s THR 58 N -0.14 3.14 0.14 1.44 -4.23 -1.20 -4.83 115.64 109.96 3bk3 s THR 58 Ca 0.02 0.37 -0.26 0.00 -1.18 0.00 0.00 61.69 60.65 3bk3 s THR 58 Cb -0.02 -2.88 -0.01 0.00 1.34 0.00 0.00 72.50 70.93 3bk3 s THR 58 CO -0.00 -0.49 1.60 0.78 -0.54 0.00 0.00 174.62 175.97 3bk3 h ASN 59 N -1.24 -1.10 -1.01 3.99 2.35 -1.99 0.04 115.58 116.62 3bk3 h ASN 59 Ca -0.46 0.17 0.23 0.00 -0.55 0.00 0.00 56.30 55.69 3bk3 h ASN 59 Cb 1.25 0.48 -0.11 0.00 0.05 0.00 0.00 38.32 39.98 3bk3 h ASN 59 CO 0.53 -0.36 0.62 -0.74 -1.65 0.00 0.00 177.43 175.82 3bk3 h HIS 60 N -0.37 0.94 -0.62 1.19 2.76 -1.99 0.34 115.15 117.40 3bk3 h HIS 60 Ca 0.11 0.03 -0.07 0.00 -2.20 0.00 0.00 60.37 58.24 3bk3 h HIS 60 Cb 0.56 -0.27 -0.03 0.00 1.55 0.00 0.00 27.41 29.22 3bk3 h HIS 60 CO -0.47 0.12 0.11 0.00 -1.30 0.00 0.00 177.93 176.39 3bk3 h ALA 61 N 1.68 1.02 0.08 5.26 0.00 -1.34 0.19 119.26 126.14 3bk3 h ALA 61 Ca 0.61 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 55.26 3bk3 h ALA 61 Cb 1.18 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.73 3bk3 h ALA 61 CO -0.40 0.63 -0.04 0.82 0.00 0.00 0.00 179.25 180.26 3bk3 h ILE 62 N 0.95 1.10 -0.66 0.00 2.04 0.35 0.12 117.51 121.41 3bk3 h ILE 62 Ca 0.19 -0.64 0.11 0.00 1.00 0.00 0.00 64.86 65.53 3bk3 h ILE 62 Cb 0.40 1.51 -0.08 0.00 -0.74 0.00 0.00 36.82 37.91 3bk3 h ILE 62 CO 0.01 0.16 0.24 0.58 0.00 0.00 0.00 178.15 179.13 3bk3 h VAL 63 N -0.39 0.71 -0.11 1.67 2.07 -0.32 -1.66 116.25 118.22 3bk3 h VAL 63 Ca -0.01 -0.14 -0.11 0.00 0.82 0.00 0.00 66.70 67.26 3bk3 h VAL 63 Cb 0.34 0.28 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 3bk3 h VAL 63 CO 0.02 0.07 -0.43 -0.61 0.02 0.00 0.00 177.57 176.64 3bk3 h GLN 64 N 0.40 0.25 -0.32 1.57 4.15 -0.18 -1.49 115.11 119.49 3bk3 h GLN 64 Ca 0.35 -0.13 0.02 0.00 0.77 0.00 0.00 58.65 59.66 3bk3 h GLN 64 Cb 0.48 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.14 3bk3 h GLN 64 CO -0.36 0.64 0.18 1.15 -1.93 0.00 0.00 178.83 178.51 3bk3 h THR 65 N 0.21 1.02 -0.80 2.39 2.02 -0.08 -0.95 112.91 116.72 3bk3 h THR 65 Ca 0.02 -0.12 0.01 0.00 0.77 0.00 0.00 66.41 67.09 3bk3 h THR 65 Cb 0.85 0.62 -0.04 0.00 -1.74 0.00 0.00 68.15 67.84 3bk3 h THR 65 CO 0.07 0.07 0.52 -0.07 0.37 0.00 0.00 175.52 176.48 3bk3 h LEU 66 N 0.36 0.90 -1.01 2.58 3.38 -0.84 -2.05 115.31 118.63 3bk3 h LEU 66 Ca 0.13 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.02 3bk3 h LEU 66 Cb 0.02 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3bk3 h LEU 66 CO -0.07 0.64 0.10 0.58 0.09 0.00 0.00 178.44 179.79 3bk3 h VAL 67 N 1.06 1.23 0.00 1.22 2.07 -0.91 -2.15 116.25 118.77 3bk3 h VAL 67 Ca 0.30 -0.85 -0.05 0.00 0.82 0.00 0.00 66.70 66.93 3bk3 h VAL 67 Cb -0.09 0.71 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 3bk3 h VAL 67 CO -0.08 0.31 -0.22 -1.13 0.02 0.00 0.00 177.57 176.48 3bk3 h ASN 68 N 0.78 0.00 1.22 0.57 -0.73 -0.61 0.35 115.58 117.16 3bk3 h ASN 68 Ca 0.17 0.00 -0.01 0.00 1.87 0.00 0.00 56.30 58.33 3bk3 h ASN 68 Cb 0.32 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 38.91 3bk3 h ASN 68 CO 0.00 0.22 -0.06 0.77 -0.37 0.00 0.00 177.43 177.99 3bk3 h SER 69 N 0.00 0.00 0.00 1.15 4.64 -0.71 -3.23 113.55 115.40 3bk3 h SER 69 Ca -0.00 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.30 3bk3 h SER 69 Cb 0.43 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.52 3bk3 h SER 69 CO 0.03 0.06 -1.14 1.33 -0.87 0.00 0.00 176.83 176.24 3bk3 n VAL 70 N -3.16 0.08 -3.94 0.95 0.24 -1.02 -4.92 118.33 106.55 3bk3 n VAL 70 Ca 0.01 -0.08 -0.30 0.00 -2.04 0.00 0.00 64.34 61.93 3bk3 n VAL 70 Cb 0.39 -0.20 -0.14 0.00 -1.47 0.00 0.00 33.84 32.42 3bk3 n VAL 70 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 3bk3 s ASN 71 N -2.76 4.40 0.00 -1.34 3.04 0.12 -4.97 114.94 113.42 3bk3 s ASN 71 Ca -0.01 -2.61 0.05 0.00 0.04 0.00 0.00 52.86 50.33 3bk3 s ASN 71 Cb 0.01 -1.54 0.20 0.00 -1.54 0.00 0.00 41.25 38.38 3bk3 s ASN 71 CO 0.10 -0.30 1.14 -1.54 -3.04 0.00 0.00 177.10 173.47 3bk3 n SER 72 N 3.64 0.48 -0.18 -4.21 3.41 -1.25 -1.30 113.62 114.22 3bk3 n SER 72 Ca 0.05 -1.94 0.15 0.00 -0.26 0.00 0.00 58.87 56.87 3bk3 n SER 72 Cb 0.36 -0.06 0.75 0.00 -0.26 0.00 0.00 64.21 65.00 3bk3 n SER 72 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3bk3 n LYS 73 N -0.26 1.15 -3.74 4.33 4.76 -1.26 -4.63 118.16 118.50 3bk3 n LYS 73 Ca 0.04 -0.36 -0.37 0.00 -2.87 0.00 0.00 58.31 54.76 3bk3 n LYS 73 Cb 0.08 -1.49 -0.12 0.00 -1.84 0.00 0.00 35.03 31.66 3bk3 n LYS 73 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 3bk3 s ILE 74 N -2.10 4.32 0.73 -0.18 -1.09 -0.42 -5.09 121.20 117.37 3bk3 s ILE 74 Ca 0.41 -0.25 -0.14 0.00 -2.23 0.00 0.00 60.65 58.44 3bk3 s ILE 74 Cb 0.21 -3.07 0.04 0.00 -1.58 0.00 0.00 42.46 38.06 3bk3 s ILE 74 CO 0.38 0.28 1.14 -2.16 -1.23 0.00 0.00 174.94 173.34 3bk3 s PRO 75 N 1.61 2.34 0.99 2.79 0.04 -1.26 -4.38 135.00 137.13 3bk3 s PRO 75 Ca 0.06 1.46 -0.12 0.00 0.04 0.00 0.00 61.00 62.44 3bk3 s PRO 75 Cb -0.16 -1.89 0.19 0.00 0.04 0.00 0.00 34.50 32.68 3bk3 s PRO 75 CO 0.04 -1.62 1.08 0.15 0.04 0.00 0.00 177.00 176.69 3bk3 s LYS 76 N -4.26 0.45 0.74 4.56 1.02 -1.26 -4.79 119.74 116.21 3bk3 s LYS 76 Ca 0.68 0.89 -0.13 0.00 0.02 0.00 0.00 55.97 57.43 3bk3 s LYS 76 Cb -0.22 -1.71 0.04 0.00 -0.52 0.00 0.00 37.83 35.42 3bk3 s LYS 76 CO 0.47 -2.81 1.12 0.00 -0.92 0.00 0.00 175.35 173.20 3bk3 s ALA 77 N -2.76 2.22 0.02 5.17 0.00 -1.26 -5.00 121.76 120.15 3bk3 s ALA 77 Ca 0.66 0.49 -0.04 0.00 0.00 0.00 0.00 51.96 53.06 3bk3 s ALA 77 Cb -0.21 -3.34 -0.05 0.00 0.00 0.00 0.00 23.12 19.53 3bk3 s ALA 77 CO 0.59 -1.73 0.25 0.00 0.00 0.00 0.00 175.76 174.87 3bk3 s VAL 80 N 2.99 0.48 0.41 0.00 -7.23 -0.19 -4.55 120.40 112.30 3bk3 s VAL 80 Ca 0.26 -1.98 -0.26 0.00 -1.81 0.00 0.00 61.98 58.19 3bk3 s VAL 80 Cb -0.13 -2.34 -0.09 0.00 0.56 0.00 0.00 36.38 34.38 3bk3 s VAL 80 CO 0.19 -0.25 1.38 -2.84 -0.31 0.00 0.00 175.10 173.27 3bk3 s PRO 81 N -4.00 3.93 0.00 4.82 0.02 -1.26 -1.36 135.00 137.14 3bk3 s PRO 81 Ca 0.31 2.33 0.00 0.00 0.02 0.00 0.00 61.00 63.65 3bk3 s PRO 81 Cb 0.07 -2.79 0.00 0.00 0.02 0.00 0.00 34.50 31.80 3bk3 s PRO 81 CO 0.08 -0.58 0.00 2.41 -0.33 0.00 0.00 177.00 178.58 3bk3 n THR 82 N 0.14 0.00 -4.10 0.99 -1.04 0.36 -4.82 114.28 105.80 3bk3 n THR 82 Ca 0.03 0.00 -0.21 0.00 -2.04 0.00 0.00 64.05 61.83 3bk3 n THR 82 Cb 0.42 -0.17 -0.17 0.00 -1.82 0.00 0.00 70.33 68.59 3bk3 n THR 82 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 3bk3 s GLU 83 N -1.13 0.88 0.34 -2.82 8.01 -0.86 -4.94 118.70 118.17 3bk3 s GLU 83 Ca 0.00 -0.09 0.08 0.00 0.01 0.00 0.00 54.97 54.97 3bk3 s GLU 83 Cb 0.00 -0.94 -0.07 0.00 -4.31 0.00 0.00 34.13 28.82 3bk3 s GLU 83 CO 0.00 -0.12 -0.06 -0.51 0.01 0.00 0.00 175.26 174.58 3bk3 s LEU 84 N 1.13 2.67 0.19 1.80 1.43 -1.26 -0.15 118.68 124.48 3bk3 s LEU 84 Ca -0.08 -1.23 0.01 0.00 -1.03 0.00 0.00 54.13 51.80 3bk3 s LEU 84 Cb -0.14 -0.86 -0.05 0.00 0.03 0.00 0.00 46.19 45.17 3bk3 s LEU 84 CO -0.01 -0.30 0.03 -0.94 0.23 0.00 0.00 176.35 175.36 3bk3 s SER 85 N -3.58 1.07 0.40 2.29 1.04 0.14 -4.83 113.70 110.23 3bk3 s SER 85 Ca 0.32 -1.23 -0.03 0.00 0.48 0.00 0.00 55.95 55.50 3bk3 s SER 85 Cb 0.04 0.16 -0.04 0.00 0.10 0.00 0.00 66.02 66.28 3bk3 s SER 85 CO 0.16 -0.63 0.65 0.00 0.98 0.00 0.00 173.24 174.40 3bk3 s ALA 86 N -3.74 3.55 0.11 5.32 0.00 -1.26 -1.15 121.76 124.59 3bk3 s ALA 86 Ca 0.27 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.57 3bk3 s ALA 86 Cb 0.07 -2.35 -0.04 0.00 0.00 0.00 0.00 23.12 20.79 3bk3 s ALA 86 CO 0.06 -0.12 -0.06 0.96 0.00 0.00 0.00 175.76 176.60 3bk3 s ILE 87 N -2.46 0.70 0.03 0.00 -4.36 -1.07 -4.87 121.20 109.16 3bk3 s ILE 87 Ca 0.44 -1.94 -0.15 0.00 -0.26 0.00 0.00 60.65 58.73 3bk3 s ILE 87 Cb -0.10 -1.73 -0.06 0.00 1.25 0.00 0.00 42.46 41.82 3bk3 s ILE 87 CO 0.39 -0.83 0.45 -0.44 0.24 0.00 0.00 174.94 174.74 3bk3 s SER 88 N -3.06 6.86 0.08 4.36 0.01 -1.26 -0.82 113.70 119.86 3bk3 s SER 88 Ca 0.13 1.03 0.03 0.00 1.31 0.00 0.00 55.95 58.45 3bk3 s SER 88 Cb 0.05 -2.27 -0.03 0.00 0.21 0.00 0.00 66.02 63.98 3bk3 s SER 88 CO -0.04 0.30 -0.10 -0.04 0.41 0.00 0.00 173.24 173.77 3bk3 s MET 89 N -1.17 0.75 -0.31 12.44 1.00 -0.71 -4.55 119.30 126.76 3bk3 s MET 89 Ca 0.26 -1.01 -0.03 0.00 0.00 0.00 0.00 55.69 54.90 3bk3 s MET 89 Cb -0.17 -0.51 0.05 0.00 0.00 0.00 0.00 34.83 34.19 3bk3 s MET 89 CO 0.15 0.09 0.04 -1.17 0.00 0.00 0.00 175.02 174.13 3bk3 s LEU 90 N -2.08 4.06 0.34 -0.03 2.96 0.12 -2.26 118.68 121.80 3bk3 s LEU 90 Ca -0.00 -1.23 0.09 0.00 -0.22 0.00 0.00 54.13 52.77 3bk3 s LEU 90 Cb -0.06 -1.77 -0.06 0.00 0.50 0.00 0.00 46.19 44.80 3bk3 s LEU 90 CO 0.00 -0.29 -0.05 0.00 -1.32 0.00 0.00 176.35 174.69 3bk3 s MET 91 N 1.31 1.93 -0.30 1.98 0.23 -0.71 0.41 119.30 124.14 3bk3 s MET 91 Ca -0.04 -1.84 -0.11 0.00 -1.03 0.00 0.00 55.69 52.68 3bk3 s MET 91 Cb -0.20 -1.81 -0.02 0.00 -1.53 0.00 0.00 34.83 31.27 3bk3 s MET 91 CO 0.00 0.15 0.18 -0.51 -2.03 0.00 0.00 175.02 172.81 3bk3 s LEU 92 N -3.65 4.12 0.00 0.18 1.02 0.78 -1.36 118.68 119.77 3bk3 s LEU 92 Ca 0.33 -0.33 -0.18 0.00 0.02 0.00 0.00 54.13 53.98 3bk3 s LEU 92 Cb 0.01 -2.06 0.27 0.00 0.02 0.00 0.00 46.19 44.42 3bk3 s LEU 92 CO 0.18 -0.15 1.01 -0.90 0.02 0.00 0.00 176.35 176.51 3bk3 n ASP 93 N 5.03 -1.73 -0.03 2.29 5.68 -1.00 -4.80 116.55 121.99 3bk3 n ASP 93 Ca -0.14 -1.14 -0.01 0.00 -0.50 0.00 0.00 54.79 53.00 3bk3 n ASP 93 Cb 0.50 -0.91 -0.01 0.00 -1.14 0.00 0.00 41.12 39.57 3bk3 n ASP 93 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 3bk3 n GLU 94 N -4.39 -0.03 -2.61 0.11 4.71 -1.26 -2.47 120.64 114.70 3bk3 n GLU 94 Ca 0.14 0.12 -0.24 0.00 -0.01 0.00 0.00 57.16 57.17 3bk3 n GLU 94 Cb 0.53 -0.18 -0.00 0.00 -1.01 0.00 0.00 31.44 30.78 3bk3 n GLU 94 CO 0.00 0.00 0.00 0.27 0.09 0.00 0.00 177.13 177.49 3bk3 n ASN 95 N -3.53 3.99 0.00 1.62 6.94 -1.26 -4.95 115.26 118.07 3bk3 n ASN 95 Ca 0.00 -3.52 0.00 0.00 -0.02 0.00 0.00 54.58 51.04 3bk3 n ASN 95 Cb 0.02 -0.49 0.00 0.00 -2.36 0.00 0.00 39.78 36.94 3bk3 n ASN 95 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 3bk3 n GLU 96 N -0.34 0.00 -2.88 -3.83 -0.58 -1.03 -5.01 120.64 106.96 3bk3 n GLU 96 Ca 0.32 0.08 -0.42 0.00 -0.42 0.00 0.00 57.16 56.72 3bk3 n GLU 96 Cb 0.64 -2.95 -0.04 0.00 -0.57 0.00 0.00 31.44 28.51 3bk3 n GLU 96 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3bk3 s LYS 97 N -0.38 3.74 0.05 3.49 1.02 -1.26 -4.83 119.74 121.57 3bk3 s LYS 97 Ca 0.00 0.38 -0.30 0.00 0.02 0.00 0.00 55.97 56.07 3bk3 s LYS 97 Cb 0.00 -3.83 -0.09 0.00 -0.52 0.00 0.00 37.83 33.40 3bk3 s LYS 97 CO 0.00 -0.95 1.86 0.08 -0.92 0.00 0.00 175.35 175.42 3bk3 s VAL 98 N 3.34 3.00 0.01 3.17 1.01 -1.26 -2.38 120.40 127.28 3bk3 s VAL 98 Ca 0.35 0.18 0.01 0.00 0.00 0.00 0.00 61.98 62.51 3bk3 s VAL 98 Cb -0.12 -3.11 -0.01 0.00 0.00 0.00 0.00 36.38 33.14 3bk3 s VAL 98 CO 0.19 -0.01 -0.03 0.54 0.00 0.00 0.00 175.10 175.79 3bk3 s VAL 99 N 3.84 0.22 -0.19 2.92 0.11 -0.46 -4.98 120.40 121.86 3bk3 s VAL 99 Ca 0.83 -0.42 -0.06 0.00 -2.93 0.00 0.00 61.98 59.40 3bk3 s VAL 99 Cb -0.42 -0.25 -0.03 0.00 -1.53 0.00 0.00 36.38 34.15 3bk3 s VAL 99 CO 0.38 -0.13 0.03 -0.22 -3.33 0.00 0.00 175.10 171.83 3bk3 s LEU 100 N -0.58 3.56 0.07 2.54 2.96 -1.26 -1.74 118.68 124.22 3bk3 s LEU 100 Ca -0.04 -0.04 0.03 0.00 -0.22 0.00 0.00 54.13 53.86 3bk3 s LEU 100 Cb -0.04 -1.90 -0.03 0.00 0.50 0.00 0.00 46.19 44.72 3bk3 s LEU 100 CO -0.00 0.14 -0.10 -0.54 -1.32 0.00 0.00 176.35 174.53 3bk3 s LYS 101 N 0.59 0.69 -0.16 1.98 1.02 -0.96 -5.01 119.74 117.88 3bk3 s LYS 101 Ca 0.01 -0.94 -0.09 0.00 0.02 0.00 0.00 55.97 54.98 3bk3 s LYS 101 Cb -0.13 -0.46 -0.05 0.00 -0.52 0.00 0.00 37.83 36.67 3bk3 s LYS 101 CO 0.02 0.08 0.14 -0.80 -0.92 0.00 0.00 175.35 173.87 3bk3 s ASN 102 N -1.93 6.29 -0.36 2.83 0.01 -1.26 -1.73 114.94 118.79 3bk3 s ASN 102 Ca -0.03 0.34 -0.05 0.00 -0.71 0.00 0.00 52.86 52.41 3bk3 s ASN 102 Cb -0.07 -2.08 0.06 0.00 0.41 0.00 0.00 41.25 39.57 3bk3 s ASN 102 CO 0.00 0.28 0.13 -0.31 -1.51 0.00 0.00 177.10 175.69 3bk3 s TYR 103 N -0.25 3.34 1.03 2.20 2.02 -0.00 -4.98 117.35 120.71 3bk3 s TYR 103 Ca 0.11 -1.76 -0.12 0.00 -0.37 0.00 0.00 57.07 54.92 3bk3 s TYR 103 Cb -0.11 -2.57 0.17 0.00 -0.40 0.00 0.00 41.96 39.04 3bk3 s TYR 103 CO 0.01 -0.82 0.81 1.04 -1.57 0.00 0.00 175.55 175.02 3bk3 n GLN 104 N 4.74 -1.20 -4.04 -0.62 1.13 -1.26 -2.59 117.38 113.53 3bk3 n GLN 104 Ca -0.10 -0.31 -0.37 0.00 -1.94 0.00 0.00 57.00 54.29 3bk3 n GLN 104 Cb 0.43 -2.12 -0.01 0.00 0.11 0.00 0.00 30.24 28.65 3bk3 n GLN 104 CO 0.00 0.00 0.00 -0.25 -1.44 0.00 0.00 177.06 175.37 3bk3 n ASP 105 N -3.57 -2.48 -0.02 1.08 8.00 -1.25 -4.85 116.55 113.45 3bk3 n ASP 105 Ca 0.07 -1.19 -0.00 0.00 0.71 0.00 0.00 54.79 54.37 3bk3 n ASP 105 Cb 0.54 -2.21 -0.04 0.00 -0.02 0.00 0.00 41.12 39.39 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 -4.68 1.75 -4.10 -1.24 2.81 -0.30 -4.93 117.12 106.44 3bk3 n MET 106 Ca -0.19 -0.03 -0.33 0.00 -1.81 0.00 0.00 57.70 55.34 3bk3 n MET 106 Cb 0.62 -1.14 -0.16 0.00 -0.71 0.00 0.00 33.22 31.84 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 -2.26 2.16 -0.07 2.03 1.01 -0.40 -4.70 120.40 118.18 3bk3 s VAL 107 Ca -0.02 -0.93 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 3bk3 s VAL 107 Cb 0.03 -1.92 -0.04 0.00 0.00 0.00 0.00 36.38 34.44 3bk3 s VAL 107 CO 0.23 0.51 1.46 -0.69 0.00 0.00 0.00 175.10 176.61 3bk3 s VAL 108 N 1.30 3.83 -0.26 2.92 1.01 -0.59 -0.68 120.40 127.93 3bk3 s VAL 108 Ca 0.05 1.08 -0.01 0.00 0.00 0.00 0.00 61.98 63.10 3bk3 s VAL 108 Cb -0.13 -3.70 -0.16 0.00 0.00 0.00 0.00 36.38 32.39 3bk3 s VAL 108 CO -0.12 -0.07 -0.25 1.21 0.00 0.00 0.00 175.10 175.88 3bk3 n GLU 109 N 6.41 0.62 -3.73 2.72 4.07 0.78 -4.78 120.64 126.73 3bk3 n GLU 109 Ca 0.15 0.16 -0.11 0.00 -0.06 0.00 0.00 57.16 57.30 3bk3 n GLU 109 Cb 0.44 -1.50 -0.07 0.00 -0.06 0.00 0.00 31.44 30.25 3bk3 n GLU 109 CO 0.00 0.00 0.00 0.20 -0.06 0.00 0.00 177.13 177.27 3bk3 s GLY 110 N -6.28 -0.15 0.35 8.31 0.00 -0.66 -4.94 107.32 103.95 3bk3 s GLY 110 Ca -0.35 -0.02 0.08 0.00 0.00 0.00 0.00 44.72 44.43 3bk3 s GLY 110 CO 0.56 -0.25 0.17 0.00 0.00 0.00 0.00 173.10 173.58 3bk3 s GLY 112 N -3.87 -0.16 -0.21 0.00 0.00 -0.47 -4.72 107.32 97.89 3bk3 s GLY 112 Ca 0.39 0.04 -0.10 0.00 0.00 0.00 0.00 44.72 45.04 3bk3 s GLY 112 CO 0.23 0.47 0.13 0.00 0.00 0.00 0.00 173.10 173.93