#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k1u s GLN 2 N 0.00 3.07 -0.18 -0.52 0.74 -1.26 -5.11 119.66 116.40 1k1u s GLN 2 Ca 0.00 -0.82 0.01 0.00 0.05 0.00 0.00 55.36 54.60 1k1u s GLN 2 Cb 0.00 -2.38 0.02 0.00 1.10 0.00 0.00 33.01 31.74 1k1u s GLN 2 CO 0.00 0.23 -0.19 0.42 -0.55 0.00 0.00 175.29 175.20 1k1u s ILE 3 N 0.24 2.15 0.78 -2.34 1.01 -1.26 -5.12 121.20 116.66 1k1u s ILE 3 Ca -0.13 -0.91 -0.11 0.00 0.00 0.00 0.00 60.65 59.49 1k1u s ILE 3 Cb -0.17 -1.90 0.07 0.00 0.01 0.00 0.00 42.46 40.47 1k1u s ILE 3 CO 0.07 0.53 1.15 0.42 0.00 0.00 0.00 174.94 177.11 1k1u s THR 4 N 1.23 2.30 -0.17 2.92 -4.23 -1.26 -5.01 115.64 111.42 1k1u s THR 4 Ca 0.03 0.06 0.17 0.00 -1.18 0.00 0.00 61.69 60.77 1k1u s THR 4 Cb -0.13 -3.09 0.42 0.00 1.34 0.00 0.00 72.50 71.04 1k1u s THR 4 CO -0.11 -0.11 1.30 0.18 -0.54 0.00 0.00 174.62 175.34 1k1u n LEU 5 N -3.22 3.17 -0.24 4.79 4.77 -1.26 -4.55 117.00 120.46 1k1u n LEU 5 Ca 0.08 -3.15 0.03 0.00 -0.03 0.00 0.00 56.01 52.95 1k1u n LEU 5 Cb 0.60 -0.50 0.27 0.00 -2.33 0.00 0.00 43.42 41.46 1k1u n LEU 5 CO 0.57 0.77 1.24 -0.50 -1.33 0.00 0.00 177.39 178.13 1k1u h TRP 6 N 0.91 0.93 -2.46 -1.77 4.06 -2.06 -3.43 115.95 112.13 1k1u h TRP 6 Ca 0.02 0.02 -0.54 0.00 2.06 0.00 0.00 58.89 60.45 1k1u h TRP 6 Cb 1.25 -0.31 -0.14 0.00 -1.00 0.00 0.00 29.16 28.95 1k1u h TRP 6 CO 0.33 0.53 -0.73 0.15 -3.56 0.00 0.00 178.44 175.16 1k1u s LYS 7 N -5.82 1.57 0.15 0.49 1.02 -1.26 -5.10 119.74 110.77 1k1u s LYS 7 Ca -0.11 -1.74 -0.34 0.00 0.02 0.00 0.00 55.97 53.80 1k1u s LYS 7 Cb 0.19 -1.45 -0.15 0.00 -0.52 0.00 0.00 37.83 35.90 1k1u s LYS 7 CO 0.79 0.21 1.48 0.54 -0.92 0.00 0.00 175.35 177.44 1k1u n ARG 8 N -0.56 1.81 -2.45 1.68 1.74 -1.26 -4.84 116.66 112.78 1k1u n ARG 8 Ca -0.06 0.65 -0.42 0.00 -0.77 0.00 0.00 57.85 57.26 1k1u n ARG 8 Cb 0.61 -2.37 -0.01 0.00 -1.02 0.00 0.00 32.46 29.68 1k1u n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1k1u n PRO 9 N 2.99 3.02 -3.21 5.56 -0.04 -1.26 -4.95 135.00 137.11 1k1u n PRO 9 Ca 0.17 -3.14 -0.39 0.00 -0.04 0.00 0.00 63.50 60.10 1k1u n PRO 9 Cb 0.26 -3.49 -0.06 0.00 -0.04 0.00 0.00 33.50 30.17 1k1u n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1k1u s LEU 10 N 4.57 4.46 0.10 1.53 1.43 -1.26 -1.65 118.68 127.85 1k1u s LEU 10 Ca 0.55 1.22 0.01 0.00 -1.03 0.00 0.00 54.13 54.87 1k1u s LEU 10 Cb 0.05 -2.94 -0.04 0.00 0.03 0.00 0.00 46.19 43.29 1k1u s LEU 10 CO 0.07 0.16 -0.03 0.68 0.23 0.00 0.00 176.35 177.46 1k1u s VAL 11 N -0.51 0.48 0.08 -1.59 -7.23 0.19 -4.92 120.40 106.90 1k1u s VAL 11 Ca 0.31 -1.90 -0.25 0.00 -1.81 0.00 0.00 61.98 58.33 1k1u s VAL 11 Cb -0.19 -1.74 -0.06 0.00 0.56 0.00 0.00 36.38 34.95 1k1u s VAL 11 CO 0.18 -0.81 0.77 -0.89 -0.31 0.00 0.00 175.10 174.05 1k1u s THR 12 N -3.77 4.62 0.26 5.32 2.01 -1.26 -0.44 115.64 122.38 1k1u s THR 12 Ca 0.13 1.66 0.11 0.00 0.31 0.00 0.00 61.69 63.90 1k1u s THR 12 Cb 0.06 -4.13 -0.05 0.00 0.01 0.00 0.00 72.50 68.40 1k1u s THR 12 CO -0.04 0.41 -0.18 0.27 -0.69 0.00 0.00 174.62 174.39 1k1u s ILE 13 N -0.38 2.24 -0.12 1.82 -4.36 0.56 -0.94 121.20 120.03 1k1u s ILE 13 Ca 0.38 -2.34 0.01 0.00 -0.26 0.00 0.00 60.65 58.44 1k1u s ILE 13 Cb -0.21 -2.24 0.02 0.00 1.25 0.00 0.00 42.46 41.28 1k1u s ILE 13 CO 0.24 -0.45 -0.12 -0.75 0.24 0.00 0.00 174.94 174.10 1k1u s LYS 14 N -3.56 1.96 -0.14 0.37 2.20 -0.24 -0.70 119.74 119.63 1k1u s LYS 14 Ca 0.28 -0.44 -0.13 0.00 -0.36 0.00 0.00 55.97 55.32 1k1u s LYS 14 Cb -0.03 -1.81 0.04 0.00 -1.51 0.00 0.00 37.83 34.52 1k1u s LYS 14 CO 0.13 -0.18 0.38 -1.50 -0.36 0.00 0.00 175.35 173.81 1k1u s ILE 15 N 1.35 -0.00 -1.58 5.43 2.07 -0.37 -0.91 121.20 127.19 1k1u s ILE 15 Ca 0.00 0.00 0.00 0.00 -1.41 0.00 0.00 60.65 59.24 1k1u s ILE 15 Cb -0.14 -0.53 0.00 0.00 0.13 0.00 0.00 42.46 41.93 1k1u s ILE 15 CO -0.06 0.00 0.00 0.61 -1.91 0.00 0.00 174.94 173.58 1k1u n GLY 16 N 2.92 1.47 1.90 1.50 0.00 -1.26 -1.11 105.19 110.61 1k1u n GLY 16 Ca -0.13 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1k1u n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k1u n GLY 17 N -0.51 0.56 3.28 -0.02 0.00 -1.26 -5.05 105.19 102.19 1k1u n GLY 17 Ca -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.58 1k1u n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1k1u s GLN 18 N -0.07 1.83 -0.04 1.61 -0.21 -0.27 -5.13 119.66 117.39 1k1u s GLN 18 Ca 0.00 -0.89 -0.16 0.00 0.02 0.00 0.00 55.36 54.32 1k1u s GLN 18 Cb 0.00 -1.83 -0.05 0.00 1.00 0.00 0.00 33.01 32.13 1k1u s GLN 18 CO 0.00 0.49 0.45 -0.51 -2.12 0.00 0.00 175.29 173.60 1k1u s LEU 19 N -0.72 4.40 0.13 2.90 1.43 -1.26 -1.24 118.68 124.33 1k1u s LEU 19 Ca 0.09 0.93 -0.05 0.00 -1.03 0.00 0.00 54.13 54.07 1k1u s LEU 19 Cb -0.09 -2.65 -0.02 0.00 0.03 0.00 0.00 46.19 43.45 1k1u s LEU 19 CO -0.00 0.20 0.17 -0.54 0.23 0.00 0.00 176.35 176.40 1k1u s LYS 20 N -0.43 1.00 -0.10 1.70 1.02 0.12 -4.98 119.74 118.07 1k1u s LYS 20 Ca 0.25 -1.25 -0.09 0.00 0.02 0.00 0.00 55.97 54.90 1k1u s LYS 20 Cb -0.16 0.31 -0.04 0.00 -0.52 0.00 0.00 37.83 37.41 1k1u s LYS 20 CO 0.13 -0.32 0.20 -1.21 -0.92 0.00 0.00 175.35 173.22 1k1u s GLU 21 N -3.98 3.56 0.07 1.68 0.41 -1.26 -0.32 118.70 118.86 1k1u s GLU 21 Ca 0.18 -0.01 -0.05 0.00 -0.41 0.00 0.00 54.97 54.67 1k1u s GLU 21 Cb 0.05 -3.20 -0.02 0.00 -1.78 0.00 0.00 34.13 29.18 1k1u s GLU 21 CO -0.01 0.75 0.09 0.00 -0.49 0.00 0.00 175.26 175.59 1k1u s ALA 22 N -1.00 0.15 -0.24 5.21 0.00 0.42 -4.48 121.76 121.81 1k1u s ALA 22 Ca 0.17 -0.92 -0.10 0.00 0.00 0.00 0.00 51.96 51.11 1k1u s ALA 22 Cb -0.13 0.41 -0.05 0.00 0.00 0.00 0.00 23.12 23.35 1k1u s ALA 22 CO 0.06 -0.45 0.15 -1.17 0.00 0.00 0.00 175.76 174.35 1k1u s LEU 23 N -2.90 4.03 -0.35 0.00 2.96 0.97 -0.64 118.68 122.76 1k1u s LEU 23 Ca 0.07 0.07 -0.29 0.00 -0.22 0.00 0.00 54.13 53.76 1k1u s LEU 23 Cb 0.06 -2.08 0.02 0.00 0.50 0.00 0.00 46.19 44.69 1k1u s LEU 23 CO -0.10 0.06 1.07 -0.76 -1.32 0.00 0.00 176.35 175.30 1k1u s LEU 24 N 1.11 3.89 -0.40 -0.68 1.43 -0.66 -0.76 118.68 122.60 1k1u s LEU 24 Ca 0.07 0.92 0.03 0.00 -1.03 0.00 0.00 54.13 54.11 1k1u s LEU 24 Cb -0.14 -3.52 0.11 0.00 0.03 0.00 0.00 46.19 42.68 1k1u s LEU 24 CO 0.05 -0.93 0.15 -0.62 0.23 0.00 0.00 176.35 175.22 1k1u s ASP 25 N 1.80 4.33 0.01 2.29 -1.08 -0.27 -4.77 116.67 118.98 1k1u s ASP 25 Ca 0.45 -2.39 0.12 0.00 -0.52 0.00 0.00 52.55 50.22 1k1u s ASP 25 Cb -0.11 -1.41 0.53 0.00 -1.46 0.00 0.00 42.92 40.47 1k1u s ASP 25 CO 0.18 -0.33 1.40 0.35 0.52 0.00 0.00 175.17 177.29 1k1u n THR 26 N 3.92 1.16 -0.41 1.71 -2.24 -1.26 -1.48 114.28 115.67 1k1u n THR 26 Ca 0.04 0.29 0.10 0.00 -2.27 0.00 0.00 64.05 62.21 1k1u n THR 26 Cb 0.38 -1.09 0.33 0.00 -2.10 0.00 0.00 70.33 67.85 1k1u n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1k1u n GLY 27 N -0.25 2.49 3.51 3.38 0.00 -1.26 -4.84 105.19 108.22 1k1u n GLY 27 Ca 0.03 -0.80 -0.35 0.00 0.00 0.00 0.00 46.02 44.90 1k1u n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k1u s ALA 28 N -1.50 3.20 0.22 4.61 0.00 -0.55 -4.98 121.76 122.75 1k1u s ALA 28 Ca 0.49 -0.95 -0.00 0.00 0.00 0.00 0.00 51.96 51.50 1k1u s ALA 28 Cb 0.29 -1.92 0.21 0.00 0.00 0.00 0.00 23.12 21.69 1k1u s ALA 28 CO 0.28 -0.14 1.56 -0.44 0.00 0.00 0.00 175.76 177.02 1k1u h ASP 29 N 7.44 0.50 -1.61 0.00 3.32 -1.88 -0.39 116.42 123.80 1k1u h ASP 29 Ca -0.36 -0.25 -0.60 0.00 0.02 0.00 0.00 57.03 55.83 1k1u h ASP 29 Cb 1.18 -0.14 -0.11 0.00 0.22 0.00 0.00 39.33 40.47 1k1u h ASP 29 CO 0.63 0.92 -0.55 -1.81 -1.72 0.00 0.00 179.24 176.70 1k1u s ASP 30 N -6.89 4.12 -0.20 6.45 1.01 -1.26 -2.49 116.67 117.40 1k1u s ASP 30 Ca -0.06 -1.25 -0.07 0.00 0.71 0.00 0.00 52.55 51.87 1k1u s ASP 30 Cb 0.12 -0.42 -0.04 0.00 1.01 0.00 0.00 42.92 43.59 1k1u s ASP 30 CO 0.82 -0.50 0.06 -0.89 0.21 0.00 0.00 175.17 174.88 1k1u s THR 31 N -2.67 4.62 -0.11 -1.27 2.01 -1.26 -3.07 115.64 113.89 1k1u s THR 31 Ca 0.37 -0.08 0.01 0.00 0.31 0.00 0.00 61.69 62.29 1k1u s THR 31 Cb 0.07 -3.11 0.02 0.00 0.01 0.00 0.00 72.50 69.50 1k1u s THR 31 CO 0.20 0.42 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.74 1k1u s VAL 32 N 0.75 1.28 -0.04 3.82 1.01 -0.01 -0.84 120.40 126.38 1k1u s VAL 32 Ca 0.03 -0.48 0.04 0.00 0.00 0.00 0.00 61.98 61.57 1k1u s VAL 32 Cb -0.13 -1.22 -0.03 0.00 0.00 0.00 0.00 36.38 35.00 1k1u s VAL 32 CO 0.02 0.40 -0.14 -0.63 0.00 0.00 0.00 175.10 174.76 1k1u s ILE 33 N 1.34 3.09 0.56 2.22 -1.09 0.41 -0.14 121.20 127.59 1k1u s ILE 33 Ca -0.00 -0.77 -0.20 0.00 -2.23 0.00 0.00 60.65 57.44 1k1u s ILE 33 Cb -0.14 -2.23 -0.06 0.00 -1.58 0.00 0.00 42.46 38.45 1k1u s ILE 33 CO -0.06 0.55 0.97 -0.62 -1.23 0.00 0.00 174.94 174.55 1k1u n GLU 34 N 2.16 1.01 -1.55 2.79 1.02 -1.26 -1.98 120.64 122.83 1k1u n GLU 34 Ca -0.17 0.38 -0.60 0.00 -0.02 0.00 0.00 57.16 56.75 1k1u n GLU 34 Cb 0.52 -2.14 -0.09 0.00 -0.02 0.00 0.00 31.44 29.71 1k1u n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1k1u n GLU 35 N -0.75 0.00 -3.68 3.49 4.07 -0.94 -4.61 120.64 118.22 1k1u n GLU 35 Ca 0.13 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 57.10 1k1u n GLU 35 Cb 0.46 -1.35 -0.07 0.00 -0.06 0.00 0.00 31.44 30.43 1k1u n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1k1u s MET 36 N 2.47 0.90 -1.28 5.31 0.23 -1.26 -4.99 119.30 120.67 1k1u s MET 36 Ca 0.93 -0.36 -0.09 0.00 -1.03 0.00 0.00 55.69 55.14 1k1u s MET 36 Cb -1.33 0.40 0.17 0.00 -1.53 0.00 0.00 34.83 32.54 1k1u s MET 36 CO 0.72 -0.30 1.89 0.43 -2.03 0.00 0.00 175.02 175.72 1k1u n SER 37 N 0.55 5.07 -4.75 -1.18 7.64 -1.26 -4.98 113.62 114.72 1k1u n SER 37 Ca -0.19 -3.11 -0.41 0.00 1.01 0.00 0.00 58.87 56.17 1k1u n SER 37 Cb 0.60 -1.48 -0.03 0.00 -1.01 0.00 0.00 64.21 62.29 1k1u n SER 37 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1k1u s LEU 38 N -0.13 4.42 0.59 -3.43 2.96 -1.26 -5.02 118.68 116.81 1k1u s LEU 38 Ca 0.40 2.57 -0.10 0.00 -0.22 0.00 0.00 54.13 56.77 1k1u s LEU 38 Cb 0.10 -3.63 -0.04 0.00 0.50 0.00 0.00 46.19 43.12 1k1u s LEU 38 CO 0.00 -0.56 0.98 -2.16 -1.32 0.00 0.00 176.35 173.30 1k1u s PRO 39 N -0.84 3.60 0.04 0.98 0.04 -1.26 -4.99 135.00 132.58 1k1u s PRO 39 Ca 0.54 0.66 0.00 0.00 0.04 0.00 0.00 61.00 62.24 1k1u s PRO 39 Cb -0.39 -2.13 0.00 0.00 0.04 0.00 0.00 34.50 32.02 1k1u s PRO 39 CO 0.45 -0.50 0.00 0.41 0.04 0.00 0.00 177.00 177.40 1k1u n GLY 40 N -2.62 -3.10 3.81 0.56 0.00 -1.26 -4.99 105.19 97.58 1k1u n GLY 40 Ca 0.05 -2.03 -0.33 0.00 0.00 0.00 0.00 46.02 43.71 1k1u n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1k1u s ARG 41 N -0.56 3.59 0.33 1.61 0.52 -1.26 -5.07 118.95 118.11 1k1u s ARG 41 Ca 0.00 1.18 -0.06 0.00 -0.52 0.00 0.00 55.73 56.33 1k1u s ARG 41 Cb 0.00 -2.07 0.01 0.00 0.52 0.00 0.00 34.95 33.40 1k1u s ARG 41 CO 0.00 -0.59 0.51 1.67 0.02 0.00 0.00 175.30 176.91 1k1u s TRP 42 N -2.38 0.80 -0.04 -0.53 1.48 -1.26 -4.69 118.94 112.33 1k1u s TRP 42 Ca 0.63 -1.12 0.02 0.00 -1.06 0.00 0.00 56.10 54.58 1k1u s TRP 42 Cb -0.15 0.09 0.01 0.00 -1.16 0.00 0.00 33.47 32.26 1k1u s TRP 42 CO 0.31 -1.16 -0.10 0.21 -4.06 0.00 0.00 176.95 172.16 1k1u s LYS 43 N -3.17 1.14 0.06 3.25 2.20 -0.32 -4.89 119.74 118.01 1k1u s LYS 43 Ca 0.27 -0.32 -0.31 0.00 -0.36 0.00 0.00 55.97 55.26 1k1u s LYS 43 Cb -0.01 -1.03 -0.06 0.00 -1.51 0.00 0.00 37.83 35.22 1k1u s LYS 43 CO 0.17 0.08 1.26 -2.14 -0.36 0.00 0.00 175.35 174.35 1k1u s PRO 44 N 0.37 4.39 0.23 4.03 0.02 -1.26 0.35 135.00 143.13 1k1u s PRO 44 Ca -0.07 1.84 -0.02 0.00 0.02 0.00 0.00 61.00 62.78 1k1u s PRO 44 Cb -0.11 -3.36 -0.03 0.00 0.02 0.00 0.00 34.50 31.02 1k1u s PRO 44 CO 0.01 -0.34 0.23 0.96 -0.33 0.00 0.00 177.00 177.53 1k1u s ILE 45 N 1.29 0.00 -0.02 2.83 -4.36 -0.37 -4.92 121.20 115.64 1k1u s ILE 45 Ca 0.60 -1.88 0.07 0.00 -0.26 0.00 0.00 60.65 59.19 1k1u s ILE 45 Cb -0.31 -2.46 -0.02 0.00 1.25 0.00 0.00 42.46 40.92 1k1u s ILE 45 CO 0.29 0.00 -0.25 -0.04 0.24 0.00 0.00 174.94 175.18 1k1u s MET 46 N -3.97 2.09 0.13 0.37 -1.94 -1.26 -1.22 119.30 113.50 1k1u s MET 46 Ca 0.36 -0.89 0.09 0.00 -1.71 0.00 0.00 55.69 53.54 1k1u s MET 46 Cb 0.05 -1.98 -0.04 0.00 2.01 0.00 0.00 34.83 34.87 1k1u s MET 46 CO 0.14 0.51 -0.22 0.96 -0.01 0.00 0.00 175.02 176.41 1k1u s ILE 47 N -0.52 1.91 0.13 2.53 -4.36 -0.45 -4.95 121.20 115.49 1k1u s ILE 47 Ca 0.08 -1.72 0.11 0.00 -0.26 0.00 0.00 60.65 58.86 1k1u s ILE 47 Cb -0.10 -1.77 -0.04 0.00 1.25 0.00 0.00 42.46 41.80 1k1u s ILE 47 CO -0.00 -0.09 -0.26 -0.83 0.24 0.00 0.00 174.94 173.99 1k1u s GLY 48 N -2.18 1.57 0.00 6.27 0.00 -1.26 -0.62 107.32 111.10 1k1u s GLY 48 Ca 0.11 -1.47 0.00 0.00 0.00 0.00 0.00 44.72 43.36 1k1u s GLY 48 CO 0.06 -1.46 0.00 0.61 0.00 0.00 0.00 173.10 172.31 1k1u n GLY 49 N 0.86 4.61 0.29 0.20 0.00 0.05 -5.00 105.19 106.20 1k1u n GLY 49 Ca -0.18 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 44.43 1k1u n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1k1u h ILE 50 N 0.30 0.98 -0.50 -0.61 5.03 -2.02 -2.88 117.51 117.79 1k1u h ILE 50 Ca 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 64.86 64.46 1k1u h ILE 50 Cb 0.00 0.10 0.00 0.00 -3.03 0.00 0.00 36.82 33.89 1k1u h ILE 50 CO 0.00 0.15 0.00 0.61 -0.68 0.00 0.00 178.15 178.23 1k1u n GLY 51 N -1.31 3.16 0.00 5.37 0.00 -1.26 -5.07 105.19 106.08 1k1u n GLY 51 Ca 0.11 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.25 1k1u n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k1u n GLY 52 N 0.51 0.63 3.58 -0.02 0.00 -1.09 -5.10 105.19 103.70 1k1u n GLY 52 Ca 0.24 -1.93 -0.26 0.00 0.00 0.00 0.00 46.02 44.07 1k1u n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1k1u s PHE 53 N -1.89 2.64 0.10 1.61 0.40 -1.26 -0.77 117.98 118.80 1k1u s PHE 53 Ca 0.00 -0.22 0.03 0.00 -0.60 0.00 0.00 56.93 56.14 1k1u s PHE 53 Cb 0.00 -1.26 -0.04 0.00 0.51 0.00 0.00 43.02 42.23 1k1u s PHE 53 CO 0.00 0.54 -0.09 0.96 0.70 0.00 0.00 175.22 177.33 1k1u s ILE 54 N -1.84 0.85 -0.02 0.64 -4.36 0.21 -4.96 121.20 111.71 1k1u s ILE 54 Ca 0.26 -1.72 -0.20 0.00 -0.26 0.00 0.00 60.65 58.73 1k1u s ILE 54 Cb -0.08 -1.44 -0.05 0.00 1.25 0.00 0.00 42.46 42.14 1k1u s ILE 54 CO 0.16 -0.66 0.58 -0.54 0.24 0.00 0.00 174.94 174.72 1k1u s LYS 55 N -3.10 4.31 0.08 0.37 1.02 -1.26 -1.34 119.74 119.82 1k1u s LYS 55 Ca 0.07 0.70 -0.00 0.00 0.02 0.00 0.00 55.97 56.75 1k1u s LYS 55 Cb -0.00 -3.35 -0.04 0.00 -0.52 0.00 0.00 37.83 33.91 1k1u s LYS 55 CO -0.01 0.34 -0.03 0.14 -0.92 0.00 0.00 175.35 174.87 1k1u s VAL 56 N -0.08 0.34 -0.23 3.17 -7.23 -0.36 -4.44 120.40 111.57 1k1u s VAL 56 Ca 0.30 -1.86 -0.10 0.00 -1.81 0.00 0.00 61.98 58.51 1k1u s VAL 56 Cb -0.18 -1.66 -0.05 0.00 0.56 0.00 0.00 36.38 35.05 1k1u s VAL 56 CO 0.16 -0.87 0.15 -0.13 -0.31 0.00 0.00 175.10 174.10 1k1u s ARG 57 N -3.92 4.09 -0.27 4.82 0.52 -0.14 -1.24 118.95 122.82 1k1u s ARG 57 Ca 0.11 -0.26 -0.15 0.00 -0.52 0.00 0.00 55.73 54.91 1k1u s ARG 57 Cb 0.07 -3.52 -0.04 0.00 0.52 0.00 0.00 34.95 31.99 1k1u s ARG 57 CO -0.06 0.10 0.36 -1.14 0.02 0.00 0.00 175.30 174.58 1k1u s GLN 58 N 0.93 4.02 -0.16 3.54 0.74 0.15 -1.15 119.66 127.73 1k1u s GLN 58 Ca 0.08 0.02 -0.02 0.00 0.05 0.00 0.00 55.36 55.49 1k1u s GLN 58 Cb -0.13 -3.65 -0.01 0.00 1.10 0.00 0.00 33.01 30.32 1k1u s GLN 58 CO 0.03 -0.26 -0.10 0.71 -0.55 0.00 0.00 175.29 175.12 1k1u s TYR 59 N 2.02 2.88 0.32 1.67 1.51 -0.31 -1.18 117.35 124.26 1k1u s TYR 59 Ca 0.15 -0.75 -0.04 0.00 -1.01 0.00 0.00 57.07 55.42 1k1u s TYR 59 Cb -0.16 -1.94 -0.05 0.00 -0.11 0.00 0.00 41.96 39.70 1k1u s TYR 59 CO 0.10 -0.33 0.58 -0.51 -1.11 0.00 0.00 175.55 174.28 1k1u s ASP 60 N 0.75 6.41 -1.35 2.29 1.11 -1.26 -0.95 116.67 123.67 1k1u s ASP 60 Ca -0.04 0.70 -0.05 0.00 0.18 0.00 0.00 52.55 53.34 1k1u s ASP 60 Cb -0.15 -2.14 0.02 0.00 1.07 0.00 0.00 42.92 41.72 1k1u s ASP 60 CO 0.02 -0.24 0.88 0.00 1.18 0.00 0.00 175.17 177.00 1k1u n GLN 61 N -1.18 -5.74 -3.49 8.23 1.13 -1.09 -4.93 117.38 110.31 1k1u n GLN 61 Ca -0.02 0.68 -0.37 0.00 -1.94 0.00 0.00 57.00 55.35 1k1u n GLN 61 Cb 0.54 -5.46 -0.07 0.00 0.11 0.00 0.00 30.24 25.37 1k1u n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1k1u s ILE 62 N -3.48 5.28 -0.02 5.09 -1.09 0.18 -4.76 121.20 122.40 1k1u s ILE 62 Ca 0.24 0.63 -0.29 0.00 -2.23 0.00 0.00 60.65 59.00 1k1u s ILE 62 Cb -0.11 -3.67 -0.03 0.00 -1.58 0.00 0.00 42.46 37.07 1k1u s ILE 62 CO 0.79 0.38 0.96 -0.63 -1.23 0.00 0.00 174.94 175.22 1k1u s ILE 63 N 0.45 4.87 -0.08 2.92 1.01 -1.26 -1.22 121.20 127.90 1k1u s ILE 63 Ca 0.18 2.01 -0.06 0.00 0.00 0.00 0.00 60.65 62.79 1k1u s ILE 63 Cb -0.13 -4.30 0.03 0.00 0.01 0.00 0.00 42.46 38.06 1k1u s ILE 63 CO 0.05 0.15 0.20 -0.51 0.00 0.00 0.00 174.94 174.83 1k1u s ILE 64 N 1.11 -0.01 -0.13 2.92 2.07 -0.52 -4.43 121.20 122.21 1k1u s ILE 64 Ca 0.51 0.05 -0.03 0.00 -1.41 0.00 0.00 60.65 59.76 1k1u s ILE 64 Cb -0.20 -0.30 -0.03 0.00 0.13 0.00 0.00 42.46 42.06 1k1u s ILE 64 CO 0.26 0.02 -0.02 -0.70 -1.91 0.00 0.00 174.94 172.60 1k1u s GLU 65 N 0.43 3.45 -0.22 3.50 2.12 -0.09 -0.46 118.70 127.44 1k1u s GLU 65 Ca -0.03 -0.47 0.01 0.00 0.36 0.00 0.00 54.97 54.85 1k1u s GLU 65 Cb -0.04 -2.90 0.05 0.00 0.26 0.00 0.00 34.13 31.50 1k1u s GLU 65 CO -0.02 0.41 -0.11 0.42 -0.54 0.00 0.00 175.26 175.42 1k1u s ILE 66 N -0.09 1.79 -1.60 -3.70 1.01 0.55 -1.07 121.20 118.10 1k1u s ILE 66 Ca 0.03 -1.19 -0.14 0.00 0.00 0.00 0.00 60.65 59.35 1k1u s ILE 66 Cb -0.13 -1.88 0.11 0.00 0.01 0.00 0.00 42.46 40.57 1k1u s ILE 66 CO 0.02 0.11 0.78 0.00 0.00 0.00 0.00 174.94 175.86 1k1u n ALA 67 N 4.61 -1.41 -0.64 9.38 0.00 -0.11 -0.43 120.51 131.92 1k1u n ALA 67 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.30 1k1u n ALA 67 Cb 0.45 -3.41 0.00 0.00 0.00 0.00 0.00 19.45 16.49 1k1u n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1k1u n GLY 68 N -1.58 0.85 3.50 0.00 0.00 -1.26 -5.03 105.19 101.67 1k1u n GLY 68 Ca -0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1k1u n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1k1u s HIS 69 N -3.29 3.12 0.28 1.61 4.02 0.43 -5.09 115.29 116.37 1k1u s HIS 69 Ca 0.00 -0.27 -0.29 0.00 1.02 0.00 0.00 55.06 55.52 1k1u s HIS 69 Cb 0.00 -2.17 -0.10 0.00 -1.02 0.00 0.00 32.58 29.30 1k1u s HIS 69 CO 0.00 -0.19 1.19 0.15 1.02 0.00 0.00 174.74 176.91 1k1u s LYS 70 N 1.15 4.52 0.18 1.40 1.02 -1.26 -0.33 119.74 126.42 1k1u s LYS 70 Ca 0.04 1.95 -0.07 0.00 0.02 0.00 0.00 55.97 57.91 1k1u s LYS 70 Cb -0.14 -3.16 -0.02 0.00 -0.52 0.00 0.00 37.83 33.99 1k1u s LYS 70 CO 0.03 0.03 0.27 0.00 -0.92 0.00 0.00 175.35 174.75 1k1u s ALA 71 N -0.94 0.27 -0.18 5.17 0.00 0.39 -4.81 121.76 121.65 1k1u s ALA 71 Ca 0.48 -1.10 -0.09 0.00 0.00 0.00 0.00 51.96 51.24 1k1u s ALA 71 Cb -0.35 1.00 0.07 0.00 0.00 0.00 0.00 23.12 23.83 1k1u s ALA 71 CO 0.44 -0.66 0.43 -1.50 0.00 0.00 0.00 175.76 174.47 1k1u s ILE 72 N -4.02 -0.12 0.00 0.00 2.07 -1.26 -1.43 121.20 116.44 1k1u s ILE 72 Ca 0.23 0.10 0.00 0.00 -1.41 0.00 0.00 60.65 59.57 1k1u s ILE 72 Cb 0.04 -0.65 0.00 0.00 0.13 0.00 0.00 42.46 41.98 1k1u s ILE 72 CO 0.04 0.04 0.00 0.61 -1.91 0.00 0.00 174.94 173.72 1k1u n GLY 73 N 4.44 0.96 3.72 1.50 0.00 -0.35 -4.86 105.19 110.60 1k1u n GLY 73 Ca -0.21 -0.68 -0.41 0.00 0.00 0.00 0.00 46.02 44.72 1k1u n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1k1u s THR 74 N -2.17 4.75 -0.04 2.61 2.01 -1.26 -0.65 115.64 120.89 1k1u s THR 74 Ca 0.00 1.91 0.04 0.00 0.31 0.00 0.00 61.69 63.95 1k1u s THR 74 Cb 0.00 -4.25 0.00 0.00 0.01 0.00 0.00 72.50 68.26 1k1u s THR 74 CO 0.00 0.26 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.34 1k1u s VAL 75 N 0.48 1.30 -0.12 3.82 1.01 -0.13 -4.49 120.40 122.27 1k1u s VAL 75 Ca 0.46 -0.64 -0.07 0.00 0.00 0.00 0.00 61.98 61.74 1k1u s VAL 75 Cb -0.21 -1.13 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 1k1u s VAL 75 CO 0.26 0.38 0.14 -0.76 0.00 0.00 0.00 175.10 175.13 1k1u s LEU 76 N 0.16 4.38 -0.06 3.92 1.43 -0.02 -1.16 118.68 127.33 1k1u s LEU 76 Ca -0.06 0.46 0.03 0.00 -1.03 0.00 0.00 54.13 53.54 1k1u s LEU 76 Cb -0.12 -2.07 0.01 0.00 0.03 0.00 0.00 46.19 44.04 1k1u s LEU 76 CO 0.02 0.40 -0.16 -0.69 0.23 0.00 0.00 176.35 176.16 1k1u s VAL 77 N -1.00 1.40 -1.99 -1.59 1.01 -0.30 -0.45 120.40 117.49 1k1u s VAL 77 Ca 0.15 -0.66 0.00 0.00 0.00 0.00 0.00 61.98 61.47 1k1u s VAL 77 Cb -0.12 -1.24 0.00 0.00 0.00 0.00 0.00 36.38 35.02 1k1u s VAL 77 CO 0.04 0.41 0.00 0.61 0.00 0.00 0.00 175.10 176.16 1k1u n GLY 78 N 3.55 -1.50 2.39 4.51 0.00 -0.84 -0.97 105.19 112.33 1k1u n GLY 78 Ca -0.21 -1.03 -0.34 0.00 0.00 0.00 0.00 46.02 44.44 1k1u n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1k1u n PRO 79 N -0.15 3.22 -2.86 1.61 -0.04 -1.26 -2.22 135.00 133.30 1k1u n PRO 79 Ca 0.00 -1.97 -0.35 0.00 -0.04 0.00 0.00 63.50 61.14 1k1u n PRO 79 Cb 0.00 -2.68 -0.07 0.00 -0.04 0.00 0.00 33.50 30.71 1k1u n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1k1u s THR 80 N 2.49 4.34 -0.52 0.52 -1.32 -1.26 -4.97 115.64 114.91 1k1u s THR 80 Ca 0.61 1.60 0.26 0.00 -1.21 0.00 0.00 61.69 62.95 1k1u s THR 80 Cb 0.16 -3.85 0.30 0.00 -1.51 0.00 0.00 72.50 67.60 1k1u s THR 80 CO -0.05 0.00 1.75 1.55 -2.21 0.00 0.00 174.62 175.66 1k1u h PRO 81 N 2.80 0.00 -3.74 7.08 0.13 -1.99 -3.43 132.00 132.85 1k1u h PRO 81 Ca -0.48 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.43 1k1u h PRO 81 Cb 1.19 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.04 1k1u h PRO 81 CO 0.64 0.00 -0.71 0.08 -0.23 0.00 0.00 178.00 177.78 1k1u s VAL 82 N -3.23 0.01 -0.01 1.56 1.01 -1.26 -5.08 120.40 113.39 1k1u s VAL 82 Ca 0.07 -0.07 -0.30 0.00 0.00 0.00 0.00 61.98 61.68 1k1u s VAL 82 Cb 0.10 -0.03 -0.05 0.00 0.00 0.00 0.00 36.38 36.40 1k1u s VAL 82 CO 0.56 -0.04 1.31 0.20 0.00 0.00 0.00 175.10 177.13 1k1u s ASN 83 N -0.11 6.95 -0.14 3.32 0.01 -1.26 -4.68 114.94 119.03 1k1u s ASN 83 Ca -0.01 2.00 0.02 0.00 -0.71 0.00 0.00 52.86 54.16 1k1u s ASN 83 Cb -0.01 -2.56 0.01 0.00 0.41 0.00 0.00 41.25 39.10 1k1u s ASN 83 CO -0.00 -0.64 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.11 1k1u s ILE 84 N 2.16 1.95 -0.29 0.60 1.01 0.80 -0.02 121.20 127.41 1k1u s ILE 84 Ca 0.60 -0.91 -0.14 0.00 0.00 0.00 0.00 60.65 60.20 1k1u s ILE 84 Cb -0.29 -1.73 -0.03 0.00 0.01 0.00 0.00 42.46 40.41 1k1u s ILE 84 CO 0.25 0.53 0.32 -0.63 0.00 0.00 0.00 174.94 175.41 1k1u s ILE 85 N 0.89 5.21 0.32 2.92 -1.09 0.06 -0.83 121.20 128.68 1k1u s ILE 85 Ca -0.06 0.34 0.05 0.00 -2.23 0.00 0.00 60.65 58.75 1k1u s ILE 85 Cb -0.15 -3.68 0.05 0.00 -1.58 0.00 0.00 42.46 37.10 1k1u s ILE 85 CO -0.03 0.12 0.41 0.61 -1.23 0.00 0.00 174.94 174.83 1k1u n GLY 86 N 4.85 2.12 0.25 6.18 0.00 -1.17 -1.12 105.19 116.29 1k1u n GLY 86 Ca -0.10 -2.19 0.04 0.00 0.00 0.00 0.00 46.02 43.76 1k1u n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1k1u h ARG 87 N 0.00 0.21 -0.35 1.61 3.08 -1.10 -0.22 114.38 117.61 1k1u h ARG 87 Ca -0.16 -0.03 0.06 0.00 0.07 0.00 0.00 59.98 59.92 1k1u h ARG 87 Cb 0.70 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.70 1k1u h ARG 87 CO 0.23 0.28 0.24 -2.95 -1.07 0.00 0.00 179.97 176.70 1k1u h ASN 88 N 0.21 0.18 0.00 7.04 -1.07 -1.74 -1.06 115.58 119.14 1k1u h ASN 88 Ca 0.05 0.00 -0.23 0.00 0.07 0.00 0.00 56.30 56.19 1k1u h ASN 88 Cb 0.23 -0.04 -0.04 0.00 -2.07 0.00 0.00 38.32 36.40 1k1u h ASN 88 CO 0.01 0.12 -2.08 0.18 0.07 0.00 0.00 177.43 175.73 1k1u n LEU 89 N -4.47 0.00 0.13 6.14 4.77 -0.73 -4.40 117.00 118.44 1k1u n LEU 89 Ca 0.04 0.00 0.02 0.00 -0.03 0.00 0.00 56.01 56.04 1k1u n LEU 89 Cb 0.27 0.31 0.37 0.00 -2.33 0.00 0.00 43.42 42.05 1k1u n LEU 89 CO 0.35 0.31 0.83 0.24 -1.33 0.00 0.00 177.39 177.79 1k1u h MET 90 N 0.00 0.19 -0.55 3.23 2.86 -0.69 -1.22 114.93 118.75 1k1u h MET 90 Ca -0.34 -0.05 0.01 0.00 -2.06 0.00 0.00 59.70 57.26 1k1u h MET 90 Cb 1.74 -0.02 -0.03 0.00 0.06 0.00 0.00 31.60 33.35 1k1u h MET 90 CO 0.02 0.40 0.37 1.79 1.06 0.00 0.00 176.91 180.54 1k1u h THR 91 N 0.18 1.12 0.00 2.22 1.35 -1.41 -2.15 112.91 114.21 1k1u h THR 91 Ca 0.03 -0.25 -0.03 0.00 -0.55 0.00 0.00 66.41 65.61 1k1u h THR 91 Cb 0.47 0.34 -0.00 0.00 -1.73 0.00 0.00 68.15 67.23 1k1u h THR 91 CO 0.03 0.13 -0.16 1.56 -0.25 0.00 0.00 175.52 176.83 1k1u h GLN 92 N 0.71 0.00 -0.64 4.72 4.20 -1.43 -2.23 115.11 120.44 1k1u h GLN 92 Ca 0.21 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.92 1k1u h GLN 92 Cb -0.03 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1k1u h GLN 92 CO -0.05 0.16 0.00 0.44 -0.67 0.00 0.00 178.83 178.71 1k1u n ILE 93 N -3.35 0.86 -1.81 2.54 -5.35 -0.91 -4.95 119.36 106.38 1k1u n ILE 93 Ca -0.00 -0.93 -0.04 0.00 -0.27 0.00 0.00 62.75 61.51 1k1u n ILE 93 Cb 0.37 0.64 -0.01 0.00 -1.74 0.00 0.00 39.64 38.91 1k1u n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1k1u n GLY 94 N 1.60 0.34 3.77 3.28 0.00 -0.84 -5.00 105.19 108.34 1k1u n GLY 94 Ca 0.23 -0.78 -0.39 0.00 0.00 0.00 0.00 46.02 45.08 1k1u n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k1u s ALA 95 N -2.17 3.37 0.15 4.61 0.00 -0.86 -5.05 121.76 121.80 1k1u s ALA 95 Ca 0.00 0.47 0.05 0.00 0.00 0.00 0.00 51.96 52.47 1k1u s ALA 95 Cb 0.00 -3.07 -0.04 0.00 0.00 0.00 0.00 23.12 20.00 1k1u s ALA 95 CO 0.00 0.25 -0.10 0.95 0.00 0.00 0.00 175.76 176.85 1k1u s THR 96 N -1.27 1.18 -0.11 0.00 -4.23 -1.26 -4.74 115.64 105.22 1k1u s THR 96 Ca 0.41 -2.03 -0.09 0.00 -1.18 0.00 0.00 61.69 58.79 1k1u s THR 96 Cb -0.23 -1.82 -0.04 0.00 1.34 0.00 0.00 72.50 71.75 1k1u s THR 96 CO 0.28 -0.72 0.21 -0.76 -0.54 0.00 0.00 174.62 173.08 1k1u s LEU 97 N -3.11 4.38 -0.04 4.79 1.43 -1.26 -5.10 118.68 119.76 1k1u s LEU 97 Ca 0.16 0.55 0.00 0.00 -1.03 0.00 0.00 54.13 53.82 1k1u s LEU 97 Cb 0.02 -2.20 0.02 0.00 0.03 0.00 0.00 46.19 44.06 1k1u s LEU 97 CO 0.01 0.35 -0.02 0.20 0.23 0.00 0.00 176.35 177.11 1k1u s ASN 98 N -0.79 0.92 0.00 2.29 -0.87 -1.26 -5.30 114.94 109.93 1k1u s ASN 98 Ca 0.16 -0.09 0.00 0.00 -1.57 0.00 0.00 52.86 51.36 1k1u s ASN 98 Cb -0.13 -0.38 0.00 0.00 -0.02 0.00 0.00 41.25 40.72 1k1u s ASN 98 CO 0.05 -0.09 0.00 2.22 -2.57 0.00 0.00 177.10 176.71