#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kum s LEU 2 N 0.00 3.97 -0.06 -2.13 0.05 -1.26 -5.06 118.68 114.19 2kum s LEU 2 Ca 0.00 0.21 -0.30 0.00 0.05 0.00 0.00 54.13 54.09 2kum s LEU 2 Cb 0.00 -2.23 -0.04 0.00 -2.05 0.00 0.00 46.19 41.87 2kum s LEU 2 CO 0.00 0.30 1.36 -0.76 -0.55 0.00 0.00 176.35 176.70 2kum s LEU 3 N -1.58 4.27 0.04 1.48 2.01 -1.04 -4.88 118.68 118.99 2kum s LEU 3 Ca 0.21 1.95 -0.36 0.00 0.01 0.00 0.00 54.13 55.94 2kum s LEU 3 Cb -0.12 -3.55 -0.16 0.00 0.01 0.00 0.00 46.19 42.37 2kum s LEU 3 CO 0.12 -0.73 1.48 -2.65 1.01 0.00 0.00 176.35 175.57 2kum n PRO 4 N 5.93 1.42 -1.67 1.29 -0.02 -1.26 -3.07 135.00 137.62 2kum n PRO 4 Ca 0.13 0.51 -0.48 0.00 -2.02 0.00 0.00 63.50 61.65 2kum n PRO 4 Cb 0.44 -2.20 -0.05 0.00 -0.02 0.00 0.00 33.50 31.68 2kum n PRO 4 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 2kum n PRO 5 N 3.34 2.03 -1.82 0.52 -0.02 -1.26 -1.44 135.00 136.34 2kum n PRO 5 Ca 0.19 0.73 -0.12 0.00 -2.02 0.00 0.00 63.50 62.29 2kum n PRO 5 Cb 0.21 -2.51 -0.03 0.00 -0.02 0.00 0.00 33.50 31.15 2kum n PRO 5 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 2kum n SER 6 N 4.28 -4.13 -3.97 2.55 7.64 -1.26 -4.97 113.62 113.76 2kum n SER 6 Ca 0.19 0.13 -0.31 0.00 1.01 0.00 0.00 58.87 59.89 2kum n SER 6 Cb 0.27 -3.04 -0.14 0.00 -1.01 0.00 0.00 64.21 60.30 2kum n SER 6 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2kum s THR 7 N -2.53 2.69 -1.02 0.44 2.01 -0.52 -5.05 115.64 111.65 2kum s THR 7 Ca 0.00 -3.22 -0.18 0.00 0.31 0.00 0.00 61.69 58.59 2kum s THR 7 Cb 0.00 -2.86 0.12 0.00 0.01 0.00 0.00 72.50 69.77 2kum s THR 7 CO 0.00 -0.79 1.28 0.00 -0.69 0.00 0.00 174.62 174.41 2kum s ALA 8 N -0.19 3.37 -0.32 7.40 0.00 -1.26 -4.69 121.76 126.07 2kum s ALA 8 Ca 0.17 -2.81 0.06 0.00 0.00 0.00 0.00 51.96 49.38 2kum s ALA 8 Cb -0.25 -4.18 0.19 0.00 0.00 0.00 0.00 23.12 18.88 2kum s ALA 8 CO -0.01 -3.07 0.61 0.00 0.00 0.00 0.00 175.76 173.29 2kum n THR 11 N 4.71 0.33 -3.57 0.00 -2.24 -1.26 -4.90 114.28 107.34 2kum n THR 11 Ca -0.19 -0.43 -0.11 0.00 -2.27 0.00 0.00 64.05 61.05 2kum n THR 11 Cb 0.50 0.38 -0.04 0.00 -2.10 0.00 0.00 70.33 69.07 2kum n THR 11 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2kum s GLN 12 N -1.67 1.12 0.01 -0.78 1.03 -1.26 -5.17 119.66 112.94 2kum s GLN 12 Ca 0.31 -0.59 0.07 0.00 0.04 0.00 0.00 55.36 55.18 2kum s GLN 12 Cb 0.17 0.50 -0.02 0.00 0.03 0.00 0.00 33.01 33.69 2kum s GLN 12 CO 0.24 -0.45 -0.20 -0.51 -2.54 0.00 0.00 175.29 171.83 2kum s LEU 13 N -2.69 2.10 0.32 2.60 1.43 -1.26 -4.78 118.68 116.40 2kum s LEU 13 Ca 0.01 -0.43 0.06 0.00 -1.03 0.00 0.00 54.13 52.74 2kum s LEU 13 Cb 0.01 -0.99 0.55 0.00 0.03 0.00 0.00 46.19 45.78 2kum s LEU 13 CO -0.11 0.20 1.79 0.22 0.23 0.00 0.00 176.35 178.68 2kum h TYR 14 N 5.29 0.39 -2.51 0.29 3.20 -1.07 -3.46 116.97 119.10 2kum h TYR 14 Ca -0.40 -0.07 -0.41 0.00 3.14 0.00 0.00 58.73 60.99 2kum h TYR 14 Cb 1.15 -0.10 -0.06 0.00 1.54 0.00 0.00 36.73 39.26 2kum h TYR 14 CO 0.44 0.56 -0.48 0.54 -1.64 0.00 0.00 178.16 177.59 2kum n ARG 15 N -4.16 -1.65 -3.77 1.82 1.74 -1.26 -4.95 116.66 104.43 2kum n ARG 15 Ca -0.00 1.04 -0.13 0.00 -0.77 0.00 0.00 57.85 57.99 2kum n ARG 15 Cb 0.36 -5.62 -0.12 0.00 -1.02 0.00 0.00 32.46 26.06 2kum n ARG 15 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 2kum s LYS 16 N -4.67 0.25 0.50 5.56 2.20 -1.26 -5.05 119.74 117.26 2kum s LYS 16 Ca 0.00 0.40 -0.24 0.00 -0.36 0.00 0.00 55.97 55.77 2kum s LYS 16 Cb 0.00 0.04 -0.07 0.00 -1.51 0.00 0.00 37.83 36.30 2kum s LYS 16 CO 0.00 -0.08 1.41 -2.14 -0.36 0.00 0.00 175.35 174.18 2kum s PRO 17 N 0.53 3.42 0.35 4.03 0.02 -1.26 -5.01 135.00 137.07 2kum s PRO 17 Ca -0.03 2.36 0.00 0.00 0.02 0.00 0.00 61.00 63.35 2kum s PRO 17 Cb -0.05 -2.47 -0.03 0.00 0.02 0.00 0.00 34.50 31.97 2kum s PRO 17 CO -0.03 -1.01 0.55 -0.51 -0.33 0.00 0.00 177.00 175.67 2kum s LEU 18 N -3.10 4.01 0.17 -5.54 1.43 -1.26 -5.07 118.68 109.33 2kum s LEU 18 Ca 0.66 0.45 -0.29 0.00 -1.03 0.00 0.00 54.13 53.92 2kum s LEU 18 Cb -0.43 -3.31 -0.08 0.00 0.03 0.00 0.00 46.19 42.40 2kum s LEU 18 CO 0.53 -0.29 0.90 -0.44 0.23 0.00 0.00 176.35 177.28 2kum s SER 19 N -4.03 7.52 0.48 2.29 0.01 -1.26 -4.95 113.70 113.76 2kum s SER 19 Ca 0.40 1.80 0.17 0.00 1.31 0.00 0.00 55.95 59.63 2kum s SER 19 Cb -0.10 -2.57 1.18 0.00 0.21 0.00 0.00 66.02 64.74 2kum s SER 19 CO 0.36 0.09 2.06 -0.78 0.41 0.00 0.00 173.24 175.38 2kum h ASP 20 N 4.74 0.00 -0.29 2.44 3.58 -1.97 -0.50 116.42 124.42 2kum h ASP 20 Ca -0.45 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 56.98 2kum h ASP 20 Cb 1.20 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.24 2kum h ASP 20 CO 0.69 0.11 0.11 0.11 -2.88 0.00 0.00 179.24 177.38 2kum h LYS 21 N 0.00 0.44 0.00 0.28 1.57 -2.01 -0.95 116.57 115.90 2kum h LYS 21 Ca -0.00 -0.09 -0.10 0.00 -1.87 0.00 0.00 60.65 58.59 2kum h LYS 21 Cb 0.21 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.44 2kum h LYS 21 CO 0.01 0.47 -0.47 1.37 -0.57 0.00 0.00 179.45 180.27 2kum h LEU 22 N 0.32 0.00 -0.31 2.94 8.10 -1.84 -3.24 115.31 121.27 2kum h LEU 22 Ca 0.10 0.00 0.00 0.00 0.11 0.00 0.00 57.88 58.09 2kum h LEU 22 Cb 0.20 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.41 2kum h LEU 22 CO -0.01 0.47 0.20 -0.07 -4.11 0.00 0.00 178.44 174.92 2kum h LEU 23 N 0.00 0.37 0.00 0.17 3.38 -0.35 -2.26 115.31 116.62 2kum h LEU 23 Ca -0.00 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kum h LEU 23 Cb 1.06 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.72 2kum h LEU 23 CO 0.06 0.30 0.01 -2.11 0.09 0.00 0.00 178.44 176.78 2kum n ARG 24 N -4.85 0.00 0.00 1.13 1.85 -0.43 0.44 116.66 114.80 2kum n ARG 24 Ca -0.01 0.39 0.11 0.00 -1.00 0.00 0.00 57.85 57.33 2kum n ARG 24 Cb 0.04 -1.51 0.01 0.00 -1.05 0.00 0.00 32.46 29.95 2kum n ARG 24 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 2kum n LYS 25 N -1.38 0.66 -2.38 2.89 5.02 -0.85 -4.12 118.16 118.00 2kum n LYS 25 Ca 0.00 -0.53 -0.43 0.00 -2.02 0.00 0.00 58.31 55.33 2kum n LYS 25 Cb 0.01 -1.49 -0.02 0.00 -0.02 0.00 0.00 35.03 33.50 2kum n LYS 25 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2kum s VAL 26 N -2.70 4.19 -0.05 -0.18 1.01 0.17 -3.17 120.40 119.66 2kum s VAL 26 Ca 0.15 1.45 0.21 0.00 0.00 0.00 0.00 61.98 63.79 2kum s VAL 26 Cb 0.17 -3.94 -0.32 0.00 0.00 0.00 0.00 36.38 32.30 2kum s VAL 26 CO 0.68 -0.11 0.41 2.30 0.00 0.00 0.00 175.10 178.38 2kum n ILE 27 N 5.28 0.21 -3.91 2.22 -5.35 0.33 -4.93 119.36 113.21 2kum n ILE 27 Ca 0.14 -0.54 -0.09 0.00 -0.27 0.00 0.00 62.75 61.99 2kum n ILE 27 Cb 0.45 -0.06 -0.09 0.00 -1.74 0.00 0.00 39.64 38.20 2kum n ILE 27 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 2kum s GLN 28 N -3.32 0.65 -0.15 6.28 -1.52 -0.82 -4.88 119.66 115.89 2kum s GLN 28 Ca -0.08 -0.80 -0.00 0.00 -1.95 0.00 0.00 55.36 52.53 2kum s GLN 28 Cb 0.12 0.26 0.03 0.00 -0.22 0.00 0.00 33.01 33.20 2kum s GLN 28 CO 0.87 -0.17 -0.09 0.08 -0.25 0.00 0.00 175.29 175.73 2kum s VAL 29 N -2.88 1.30 0.03 1.09 1.01 -1.26 -0.70 120.40 119.00 2kum s VAL 29 Ca -0.03 -0.58 0.07 0.00 0.00 0.00 0.00 61.98 61.44 2kum s VAL 29 Cb 0.00 -1.33 -0.02 0.00 0.00 0.00 0.00 36.38 35.03 2kum s VAL 29 CO -0.06 0.31 -0.19 -1.83 0.00 0.00 0.00 175.10 173.33 2kum s GLU 30 N 1.58 1.33 -0.20 2.72 -1.05 -0.42 -5.01 118.70 117.65 2kum s GLU 30 Ca 0.03 -0.87 -0.08 0.00 -0.15 0.00 0.00 54.97 53.90 2kum s GLU 30 Cb -0.14 -1.40 -0.04 0.00 -0.44 0.00 0.00 34.13 32.11 2kum s GLU 30 CO -0.09 0.36 0.08 -1.17 0.95 0.00 0.00 175.26 175.39 2kum s LEU 31 N -1.06 3.79 -0.29 1.83 2.96 -1.26 -0.62 118.68 124.03 2kum s LEU 31 Ca 0.06 0.03 -0.14 0.00 -0.22 0.00 0.00 54.13 53.87 2kum s LEU 31 Cb -0.08 -1.98 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 2kum s LEU 31 CO 0.01 0.12 0.31 -1.58 -1.32 0.00 0.00 176.35 173.89 2kum s GLN 32 N 0.71 3.91 0.68 1.98 -0.44 0.15 -4.96 119.66 121.68 2kum s GLN 32 Ca 0.04 -0.17 -0.11 0.00 -2.50 0.00 0.00 55.36 52.62 2kum s GLN 32 Cb -0.13 -3.69 -0.00 0.00 -1.64 0.00 0.00 33.01 27.55 2kum s GLN 32 CO 0.02 -0.29 1.07 -1.21 0.50 0.00 0.00 175.29 175.37 2kum s GLU 33 N 1.95 3.09 0.00 1.67 2.02 -1.26 -0.46 118.70 125.72 2kum s GLU 33 Ca 0.12 0.65 0.11 0.00 0.02 0.00 0.00 54.97 55.86 2kum s GLU 33 Cb -0.16 -2.03 0.66 0.00 0.10 0.00 0.00 34.13 32.69 2kum s GLU 33 CO 0.11 -0.91 1.36 0.00 0.02 0.00 0.00 175.26 175.84 2kum n ALA 34 N -2.96 2.49 -3.64 5.21 0.00 -1.26 -3.21 120.51 117.14 2kum n ALA 34 Ca 0.07 -0.07 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 2kum n ALA 34 Cb 0.55 -1.18 -0.07 0.00 0.00 0.00 0.00 19.45 18.76 2kum n ALA 34 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2kum s ASP 35 N -1.42 -0.23 0.00 0.00 2.15 -1.22 -2.99 116.67 112.96 2kum s ASP 35 Ca 0.17 0.43 0.00 0.00 0.43 0.00 0.00 52.55 53.58 2kum s ASP 35 Cb 0.08 0.50 0.00 0.00 -0.30 0.00 0.00 42.92 43.20 2kum s ASP 35 CO 0.13 -0.07 0.00 0.61 -0.17 0.00 0.00 175.17 175.66 2kum n GLY 36 N 2.00 0.82 0.17 2.66 0.00 -1.26 -4.80 105.19 104.78 2kum n GLY 36 Ca -0.12 -0.59 -0.10 0.00 0.00 0.00 0.00 46.02 45.21 2kum n GLY 36 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2kum h ASP 37 N 0.00 0.46 -3.42 1.61 1.82 -1.92 -3.42 116.42 111.56 2kum h ASP 37 Ca 0.00 -0.20 -0.39 0.00 -0.39 0.00 0.00 57.03 56.05 2kum h ASP 37 Cb 0.00 -0.12 -0.35 0.00 0.68 0.00 0.00 39.33 39.54 2kum h ASP 37 CO 0.00 0.54 -0.76 0.00 -1.61 0.00 0.00 179.24 177.41 2kum n HIS 39 N 4.40 3.62 -3.65 0.00 1.44 -1.26 -3.46 115.22 116.31 2kum n HIS 39 Ca -0.20 -2.99 -0.05 0.00 -2.01 0.00 0.00 57.72 52.47 2kum n HIS 39 Cb 0.50 -1.99 -0.07 0.00 0.12 0.00 0.00 29.99 28.55 2kum n HIS 39 CO 0.00 0.00 0.00 -0.48 -2.81 0.00 0.00 176.34 173.05 2kum s LEU 40 N 0.29 -0.19 -0.05 2.39 -0.00 -1.16 -4.76 118.68 115.19 2kum s LEU 40 Ca 0.40 0.36 -0.30 0.00 -0.00 0.00 0.00 54.13 54.60 2kum s LEU 40 Cb 0.05 1.37 -0.02 0.00 -0.00 0.00 0.00 46.19 47.58 2kum s LEU 40 CO 0.01 -0.06 1.00 -1.58 -0.00 0.00 0.00 176.35 175.72 2kum s GLN 41 N 0.19 4.48 -0.11 1.48 0.74 -1.25 -3.99 119.66 121.19 2kum s GLN 41 Ca 0.05 1.42 -0.10 0.00 0.05 0.00 0.00 55.36 56.77 2kum s GLN 41 Cb -0.05 -3.50 0.03 0.00 1.10 0.00 0.00 33.01 30.59 2kum s GLN 41 CO -0.12 -0.20 0.30 0.00 -0.55 0.00 0.00 175.29 174.72 2kum s ALA 42 N 1.55 -0.74 -0.38 1.58 0.00 0.39 -4.55 121.76 119.62 2kum s ALA 42 Ca 0.50 0.88 -0.13 0.00 0.00 0.00 0.00 51.96 53.21 2kum s ALA 42 Cb -0.20 -0.51 0.01 0.00 0.00 0.00 0.00 23.12 22.42 2kum s ALA 42 CO 0.23 -0.15 0.25 -0.06 0.00 0.00 0.00 175.76 176.02 2kum s PHE 43 N 0.28 3.23 -0.21 0.00 0.40 -0.09 0.29 117.98 121.89 2kum s PHE 43 Ca -0.01 -0.66 -0.07 0.00 -0.60 0.00 0.00 56.93 55.59 2kum s PHE 43 Cb -0.03 -2.50 -0.04 0.00 0.51 0.00 0.00 43.02 40.97 2kum s PHE 43 CO -0.01 -0.56 0.06 0.08 0.70 0.00 0.00 175.22 175.49 2kum s VAL 44 N 1.64 4.52 -0.22 -0.44 1.01 0.21 0.28 120.40 127.40 2kum s VAL 44 Ca 0.04 -0.12 -0.14 0.00 0.00 0.00 0.00 61.98 61.76 2kum s VAL 44 Cb -0.19 -3.07 -0.04 0.00 0.00 0.00 0.00 36.38 33.08 2kum s VAL 44 CO 0.09 0.41 0.34 -0.76 0.00 0.00 0.00 175.10 175.17 2kum s LEU 45 N 0.93 4.12 -0.56 3.92 1.43 0.11 -1.30 118.68 127.32 2kum s LEU 45 Ca 0.04 0.37 -0.16 0.00 -1.03 0.00 0.00 54.13 53.35 2kum s LEU 45 Cb -0.14 -2.40 0.14 0.00 0.03 0.00 0.00 46.19 43.82 2kum s LEU 45 CO 0.03 -0.07 0.52 -2.28 0.23 0.00 0.00 176.35 174.78 2kum s HIS 46 N 1.41 3.29 0.75 0.29 2.46 0.12 -0.85 115.29 122.77 2kum s HIS 46 Ca 0.15 -1.34 -0.09 0.00 0.47 0.00 0.00 55.06 54.25 2kum s HIS 46 Cb -0.15 -3.80 0.07 0.00 -0.13 0.00 0.00 32.58 28.57 2kum s HIS 46 CO 0.08 -1.02 1.09 -0.51 -2.47 0.00 0.00 174.74 171.90 2kum s LEU 47 N 1.50 2.69 0.59 8.88 1.02 0.16 -0.51 118.68 133.01 2kum s LEU 47 Ca 0.04 0.58 0.37 0.00 0.02 0.00 0.00 54.13 55.14 2kum s LEU 47 Cb -0.28 -3.15 1.75 0.00 0.02 0.00 0.00 46.19 44.53 2kum s LEU 47 CO 0.02 -1.75 2.13 0.00 0.02 0.00 0.00 176.35 176.77 2kum h ALA 48 N -0.81 1.01 0.00 4.21 0.00 -1.93 -3.03 119.26 118.72 2kum h ALA 48 Ca -0.45 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2kum h ALA 48 Cb 1.32 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.11 2kum h ALA 48 CO 0.62 0.01 -0.05 0.00 0.00 0.00 0.00 179.25 179.83 2kum n GLN 49 N -3.11 0.75 -3.63 0.00 -0.00 -1.26 -5.10 117.38 105.03 2kum n GLN 49 Ca -0.01 -0.85 -0.03 0.00 -0.00 0.00 0.00 57.00 56.11 2kum n GLN 49 Cb 0.22 -0.65 -0.01 0.00 -0.00 0.00 0.00 30.24 29.80 2kum n GLN 49 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.06 176.08 2kum s ARG 50 N -0.33 0.68 -0.01 2.61 1.70 -1.14 -5.05 118.95 117.39 2kum s ARG 50 Ca 0.01 -0.34 0.03 0.00 -0.47 0.00 0.00 55.73 54.96 2kum s ARG 50 Cb 0.01 0.26 -0.00 0.00 -0.57 0.00 0.00 34.95 34.64 2kum s ARG 50 CO 0.00 -0.31 -0.10 -1.12 -1.08 0.00 0.00 175.30 172.69 2kum s SER 51 N -2.73 1.22 -0.04 -2.89 0.01 -1.18 0.39 113.70 108.48 2kum s SER 51 Ca 0.11 -0.19 0.06 0.00 1.31 0.00 0.00 55.95 57.25 2kum s SER 51 Cb 0.01 -0.20 -0.01 0.00 0.21 0.00 0.00 66.02 66.03 2kum s SER 51 CO -0.03 0.11 -0.23 -0.63 0.41 0.00 0.00 173.24 172.87 2kum s ILE 52 N -0.10 1.86 -0.26 1.44 1.01 -0.03 -2.48 121.20 122.63 2kum s ILE 52 Ca 0.02 -0.98 -0.10 0.00 0.00 0.00 0.00 60.65 59.59 2kum s ILE 52 Cb -0.05 -1.56 -0.05 0.00 0.01 0.00 0.00 42.46 40.81 2kum s ILE 52 CO -0.00 0.52 0.15 0.00 0.00 0.00 0.00 174.94 175.62 2kum s ILE 54 N 1.52 3.89 0.18 0.00 1.01 0.14 -0.37 121.20 127.57 2kum s ILE 54 Ca 0.07 -0.87 -0.31 0.00 0.00 0.00 0.00 60.65 59.54 2kum s ILE 54 Cb -0.15 -2.78 -0.10 0.00 0.01 0.00 0.00 42.46 39.44 2kum s ILE 54 CO 0.08 0.25 1.50 -2.28 0.00 0.00 0.00 174.94 174.49 2kum s HIS 55 N -1.17 3.08 0.35 3.97 5.65 -1.26 -0.91 115.29 125.01 2kum s HIS 55 Ca 0.22 0.80 -0.27 0.00 0.25 0.00 0.00 55.06 56.05 2kum s HIS 55 Cb -0.11 -3.86 -0.12 0.00 -1.18 0.00 0.00 32.58 27.31 2kum s HIS 55 CO 0.13 -3.03 1.12 -0.35 -0.65 0.00 0.00 174.74 171.96 2kum n PRO 56 N 3.49 1.65 -1.08 2.88 -0.04 -1.26 -1.81 135.00 138.84 2kum n PRO 56 Ca 0.11 0.58 -0.03 0.00 -0.04 0.00 0.00 63.50 64.13 2kum n PRO 56 Cb 0.40 -2.09 -0.01 0.00 -0.04 0.00 0.00 33.50 31.75 2kum n PRO 56 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 2kum n GLN 57 N 0.47 -0.89 -2.33 0.54 6.02 -1.26 -4.99 117.38 114.94 2kum n GLN 57 Ca 0.08 0.40 -0.41 0.00 -0.01 0.00 0.00 57.00 57.06 2kum n GLN 57 Cb 0.36 -4.17 -0.03 0.00 1.02 0.00 0.00 30.24 27.41 2kum n GLN 57 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 2kum s ASN 58 N -2.24 7.06 0.30 1.08 -0.87 -0.75 -4.67 114.94 114.86 2kum s ASN 58 Ca 0.00 2.43 0.05 0.00 -1.57 0.00 0.00 52.86 53.77 2kum s ASN 58 Cb 0.00 -2.63 0.71 0.00 -0.02 0.00 0.00 41.25 39.30 2kum s ASN 58 CO 0.00 -0.31 1.78 1.55 -2.57 0.00 0.00 177.10 177.54 2kum h PRO 59 N 3.77 0.74 0.00 -0.60 0.13 -1.91 -0.25 132.00 133.88 2kum h PRO 59 Ca -0.47 -0.04 -0.02 0.00 -0.87 0.00 0.00 66.00 64.59 2kum h PRO 59 Cb 1.22 -0.17 -0.00 0.00 0.13 0.00 0.00 31.00 32.18 2kum h PRO 59 CO 0.67 0.49 -0.09 1.03 -0.23 0.00 0.00 178.00 179.87 2kum h SER 60 N 0.76 0.00 0.08 1.44 0.87 -1.95 0.28 113.55 115.03 2kum h SER 60 Ca 0.56 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 61.01 2kum h SER 60 Cb 0.85 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 62.83 2kum h SER 60 CO -0.38 0.09 -0.49 0.25 -0.53 0.00 0.00 176.83 175.77 2kum h LEU 61 N 0.00 0.28 0.02 2.23 7.12 -1.41 -2.48 115.31 121.07 2kum h LEU 61 Ca -0.00 -0.97 -0.00 0.00 0.13 0.00 0.00 57.88 57.04 2kum h LEU 61 Cb 0.20 -0.09 0.00 0.00 -0.53 0.00 0.00 40.66 40.24 2kum h LEU 61 CO 0.01 1.24 -0.01 -1.28 -0.13 0.00 0.00 178.44 178.26 2kum h SER 62 N -0.63 -0.03 0.04 1.25 0.87 -1.16 -2.44 113.55 111.46 2kum h SER 62 Ca -0.09 -0.20 -0.01 0.00 -1.23 0.00 0.00 61.79 60.27 2kum h SER 62 Cb 1.38 0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 63.35 2kum h SER 62 CO 0.09 0.18 -0.03 1.56 -0.53 0.00 0.00 176.83 178.10 2kum h GLN 63 N -0.24 0.00 -0.41 2.24 4.20 -0.60 -1.23 115.11 119.07 2kum h GLN 63 Ca -0.00 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.60 2kum h GLN 63 Cb 0.22 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.99 2kum h GLN 63 CO 0.01 0.03 -0.18 2.35 -0.67 0.00 0.00 178.83 180.37 2kum h TRP 64 N 0.00 0.87 -0.76 2.96 -0.00 -0.98 0.20 115.95 118.25 2kum h TRP 64 Ca -0.00 -0.18 0.11 0.00 -0.00 0.00 0.00 58.89 58.82 2kum h TRP 64 Cb 0.06 -0.22 -0.08 0.00 -0.00 0.00 0.00 29.16 28.93 2kum h TRP 64 CO 0.00 0.90 0.37 0.74 -0.00 0.00 0.00 178.44 180.45 2kum h PHE 65 N 0.69 0.66 -0.03 2.65 0.04 -0.85 0.38 116.94 120.48 2kum h PHE 65 Ca 0.10 0.03 -0.01 0.00 2.80 0.00 0.00 57.97 60.90 2kum h PHE 65 Cb 0.68 -0.18 -0.00 0.00 2.20 0.00 0.00 35.95 38.65 2kum h PHE 65 CO 0.04 0.20 -0.01 0.93 -0.60 0.00 0.00 178.31 178.87 2kum h GLU 66 N 0.59 0.06 -0.05 1.51 5.08 -1.41 -2.96 114.58 117.40 2kum h GLU 66 Ca 0.39 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.72 2kum h GLU 66 Cb 0.47 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.71 2kum h GLU 66 CO -0.31 0.41 0.01 0.45 -1.00 0.00 0.00 179.01 178.57 2kum h HIS 67 N -0.30 0.10 0.00 4.33 3.86 -0.16 -2.42 115.15 120.55 2kum h HIS 67 Ca 0.01 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.19 2kum h HIS 67 Cb 0.39 -0.03 -0.00 0.00 1.06 0.00 0.00 27.41 28.84 2kum h HIS 67 CO 0.05 0.33 -0.07 -0.56 0.86 0.00 0.00 177.93 178.54 2kum h GLN 68 N -0.16 0.00 -0.75 2.45 3.07 -0.39 -1.15 115.11 118.17 2kum h GLN 68 Ca 0.02 0.00 0.06 0.00 0.09 0.00 0.00 58.65 58.81 2kum h GLN 68 Cb 0.28 0.00 -0.05 0.00 0.08 0.00 0.00 27.48 27.80 2kum h GLN 68 CO 0.00 0.07 0.49 1.49 0.09 0.00 0.00 178.83 180.97 2kum h GLU 69 N 0.00 0.80 -0.20 0.06 4.81 -1.26 -2.22 114.58 116.57 2kum h GLU 69 Ca -0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 2kum h GLU 69 Cb 0.13 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.33 2kum h GLU 69 CO 0.01 0.53 0.00 2.89 -0.73 0.00 0.00 179.01 181.71 2kum n ARG 70 N -4.47 2.62 -0.10 1.92 1.85 -0.61 -4.66 116.66 113.22 2kum n ARG 70 Ca 0.11 -2.41 0.00 0.00 -1.00 0.00 0.00 57.85 54.55 2kum n ARG 70 Cb 0.20 -1.52 0.00 0.00 -1.05 0.00 0.00 32.46 30.09 2kum n ARG 70 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 2kum n LYS 71 N -0.40 3.84 0.00 2.89 5.02 -0.54 -4.91 118.16 124.06 2kum n LYS 71 Ca 0.15 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 2kum n LYS 71 Cb 0.64 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.65 2kum n LYS 71 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2kum n LEU 72 N 0.00 0.00 0.00 -0.35 4.32 -1.26 -1.95 117.00 117.76 2kum n LEU 72 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.99 2kum n LEU 72 Cb 0.00 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 2kum n LEU 72 CO 0.00 0.00 0.00 1.57 -1.22 0.00 0.00 177.39 177.74 2kum n HIS 73 N 0.00 0.00 -0.79 -1.77 -0.00 -1.26 -4.92 115.22 106.48 2kum n HIS 73 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2kum n HIS 73 Cb 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 29.99 29.95 2kum n HIS 73 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2kum n GLY 74 N 0.00 0.93 3.53 1.57 0.00 -0.82 -5.01 105.19 105.39 2kum n GLY 74 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 2kum n GLY 74 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2kum s THR 75 N -3.60 4.36 0.06 2.61 -4.23 -1.26 -4.98 115.64 108.59 2kum s THR 75 Ca 0.00 0.42 -0.14 0.00 -1.18 0.00 0.00 61.69 60.79 2kum s THR 75 Cb 0.00 -4.54 0.02 0.00 1.34 0.00 0.00 72.50 69.32 2kum s THR 75 CO 0.00 -1.10 0.32 -0.76 -0.54 0.00 0.00 174.62 172.54 2kum s LEU 76 N 4.03 0.82 0.74 4.79 1.43 -1.26 -5.00 118.68 124.23 2kum s LEU 76 Ca 0.33 -0.23 -0.12 0.00 -1.03 0.00 0.00 54.13 53.08 2kum s LEU 76 Cb -0.12 1.43 0.03 0.00 0.03 0.00 0.00 46.19 47.57 2kum s LEU 76 CO 0.21 -0.66 1.12 -2.16 0.23 0.00 0.00 176.35 175.09 2kum s PRO 77 N -2.84 2.58 -0.95 1.29 0.04 -1.26 -4.95 135.00 128.92 2kum s PRO 77 Ca -0.03 0.35 -0.24 0.00 0.04 0.00 0.00 61.00 61.12 2kum s PRO 77 Cb 0.00 -2.00 -0.01 0.00 0.04 0.00 0.00 34.50 32.53 2kum s PRO 77 CO -0.05 -1.21 1.74 0.15 0.04 0.00 0.00 177.00 177.67 2kum s LYS 78 N -5.43 2.98 -0.84 4.56 3.01 -1.26 -4.90 119.74 117.87 2kum s LYS 78 Ca 0.59 -0.63 -0.19 0.00 -1.01 0.00 0.00 55.97 54.73 2kum s LYS 78 Cb -0.11 -5.19 0.13 0.00 -1.01 0.00 0.00 37.83 31.65 2kum s LYS 78 CO 0.51 -2.89 1.02 -0.51 0.51 0.00 0.00 175.35 173.99 2kum s LEU 79 N 7.96 5.14 -0.12 3.17 1.43 -1.26 -4.89 118.68 130.12 2kum s LEU 79 Ca 0.60 -1.86 -0.02 0.00 -1.03 0.00 0.00 54.13 51.82 2kum s LEU 79 Cb -0.04 -2.37 0.02 0.00 0.03 0.00 0.00 46.19 43.82 2kum s LEU 79 CO -0.05 -1.09 2.33 0.59 0.23 0.00 0.00 176.35 178.37 2kum n ASN 80 N 6.48 5.72 -2.32 2.29 3.02 -1.26 -4.66 115.26 124.53 2kum n ASN 80 Ca 0.15 -2.66 -0.19 0.00 -0.03 0.00 0.00 54.58 51.85 2kum n ASN 80 Cb 0.48 -1.17 -0.13 0.00 -0.61 0.00 0.00 39.78 38.35 2kum n ASN 80 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 2kum n PHE 81 N 1.31 0.70 0.30 3.10 3.01 -1.26 -4.49 117.46 120.13 2kum n PHE 81 Ca 0.19 -1.85 0.19 0.00 1.01 0.00 0.00 57.45 56.99 2kum n PHE 81 Cb 0.59 -1.71 0.89 0.00 -0.01 0.00 0.00 39.48 39.24 2kum n PHE 81 CO 0.00 0.00 0.00 0.78 1.01 0.00 0.00 176.76 178.55 2kum h GLY 82 N 5.16 0.00 1.58 1.37 0.00 -1.94 -0.10 103.07 109.14 2kum h GLY 82 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.67 2kum h GLY 82 CO 0.61 0.00 -0.00 1.15 0.00 0.00 0.00 176.54 178.29 2kum n MET 83 N -3.05 0.41 -0.02 4.80 0.00 -1.26 -3.30 117.12 114.70 2kum n MET 83 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.69 2kum n MET 83 Cb 0.21 -1.50 -0.07 0.00 0.00 0.00 0.00 33.22 31.86 2kum n MET 83 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 175.97 175.86 2kum n LEU 84 N -1.29 0.00 -4.70 3.17 -0.00 -0.14 -4.74 117.00 109.29 2kum n LEU 84 Ca 0.14 0.00 -0.42 0.00 -0.00 0.00 0.00 56.01 55.73 2kum n LEU 84 Cb 0.25 0.10 -0.03 0.00 -0.00 0.00 0.00 43.42 43.74 2kum n LEU 84 CO 0.23 0.10 1.31 -0.13 -0.00 0.00 0.00 177.39 178.91 2kum s ARG 85 N -2.41 4.20 -0.04 1.96 1.81 -0.65 -1.64 118.95 122.17 2kum s ARG 85 Ca -0.04 2.37 0.00 0.00 -1.72 0.00 0.00 55.73 56.34 2kum s ARG 85 Cb 0.04 -3.45 0.00 0.00 -0.45 0.00 0.00 34.95 31.09 2kum s ARG 85 CO 0.36 -0.70 0.00 1.17 -0.68 0.00 0.00 175.30 175.44 2kum n LYS 86 N 5.07 -1.61 0.04 3.54 4.81 -1.26 -4.78 118.16 123.96 2kum n LYS 86 Ca 0.15 0.42 -0.19 0.00 -0.87 0.00 0.00 58.31 57.83 2kum n LYS 86 Cb 0.40 -4.64 -0.14 0.00 0.02 0.00 0.00 35.03 30.66 2kum n LYS 86 CO 0.00 0.00 0.00 1.98 1.17 0.00 0.00 177.40 180.55 2kum h MET 87 N 0.18 0.27 -0.02 1.64 4.05 -1.60 -3.54 114.93 115.91 2kum h MET 87 Ca -0.01 -0.45 0.00 0.00 -0.28 0.00 0.00 59.70 58.96 2kum h MET 87 Cb 0.82 0.17 0.00 0.00 -0.80 0.00 0.00 31.60 31.79 2kum h MET 87 CO 0.01 1.13 0.00 0.41 0.23 0.00 0.00 176.91 178.69