#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 4.09 -0.22 -2.13 0.05 -1.26 -5.05 118.68 114.16 2kum s LEU 2 Ca 0.00 0.24 -0.29 0.00 0.05 0.00 0.00 54.13 54.14 2kum s LEU 2 Cb 0.00 -2.36 -0.04 0.00 -2.05 0.00 0.00 46.19 41.74 2kum s LEU 2 CO 0.00 0.28 1.88 -0.76 -0.55 0.00 0.00 176.35 177.20 2kum s LEU 3 N -1.73 3.72 0.16 1.48 2.01 -1.26 -4.94 118.68 118.12 2kum s LEU 3 Ca 0.23 1.73 -0.32 0.00 0.01 0.00 0.00 54.13 55.79 2kum s LEU 3 Cb -0.12 -3.52 -0.10 0.00 0.01 0.00 0.00 46.19 42.45 2kum s LEU 3 CO 0.14 -1.56 1.58 -2.84 1.01 0.00 0.00 176.35 174.69 2kum s PRO 4 N 5.40 4.21 0.35 1.29 0.02 -1.26 -4.76 135.00 140.24 2kum s PRO 4 Ca 0.84 2.37 -0.29 0.00 0.02 0.00 0.00 61.00 63.95 2kum s PRO 4 Cb -0.28 -3.18 -0.11 0.00 0.02 0.00 0.00 34.50 30.95 2kum s PRO 4 CO 0.34 -0.62 1.52 -1.25 -0.33 0.00 0.00 177.00 176.66 2kum s PRO 5 N 1.24 4.11 0.00 5.54 0.04 -1.26 -1.51 135.00 143.16 2kum s PRO 5 Ca 0.71 2.58 0.00 0.00 0.04 0.00 0.00 61.00 64.32 2kum s PRO 5 Cb -0.44 -2.99 0.00 0.00 0.04 0.00 0.00 34.50 31.12 2kum s PRO 5 CO 0.31 -0.57 0.00 0.45 0.04 0.00 0.00 177.00 177.23 2kum n SER 6 N 1.02 0.00 -3.73 6.66 2.88 -1.26 -4.85 113.62 114.33 2kum n SER 6 Ca 0.03 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.20 2kum n SER 6 Cb 0.39 -0.78 -0.02 0.00 -0.75 0.00 0.00 64.21 63.04 2kum n SER 6 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 2kum n THR 7 N -2.00 4.36 -2.55 2.46 -1.04 -0.57 -5.01 114.28 109.94 2kum n THR 7 Ca 0.00 -5.71 -0.41 0.00 -2.04 0.00 0.00 64.05 55.90 2kum n THR 7 Cb 0.00 -2.01 -0.03 0.00 -1.82 0.00 0.00 70.33 66.47 2kum n THR 7 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2kum s ALA 8 N -2.87 2.74 -0.38 2.41 0.00 -1.26 -4.46 121.76 117.94 2kum s ALA 8 Ca 0.35 -1.50 0.02 0.00 0.00 0.00 0.00 51.96 50.84 2kum s ALA 8 Cb 0.10 -4.30 0.15 0.00 0.00 0.00 0.00 23.12 19.08 2kum s ALA 8 CO 0.04 -3.35 0.33 0.00 0.00 0.00 0.00 175.76 172.78 2kum n THR 11 N 4.06 1.56 -2.47 0.00 -2.24 -1.26 -4.81 114.28 109.12 2kum n THR 11 Ca -0.20 -0.44 -0.41 0.00 -2.27 0.00 0.00 64.05 60.73 2kum n THR 11 Cb 0.51 -1.72 -0.03 0.00 -2.10 0.00 0.00 70.33 67.00 2kum n THR 11 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 2kum s GLN 12 N -2.50 3.24 -0.11 -0.78 1.11 -1.26 -4.99 119.66 114.37 2kum s GLN 12 Ca -0.33 0.11 -0.14 0.00 0.01 0.00 0.00 55.36 55.01 2kum s GLN 12 Cb 0.10 -4.15 -0.05 0.00 -1.01 0.00 0.00 33.01 27.90 2kum s GLN 12 CO 0.59 -2.05 0.33 -0.51 0.01 0.00 0.00 175.29 173.66 2kum s LEU 13 N 5.94 4.31 0.13 2.90 1.43 -1.26 -4.61 118.68 127.53 2kum s LEU 13 Ca 0.44 0.65 -0.18 0.00 -1.03 0.00 0.00 54.13 54.01 2kum s LEU 13 Cb -0.09 -2.43 -0.03 0.00 0.03 0.00 0.00 46.19 43.67 2kum s LEU 13 CO 0.20 0.17 1.77 0.22 0.23 0.00 0.00 176.35 178.94 2kum h TYR 14 N 6.07 0.40 0.00 0.29 3.20 -0.53 -3.46 116.97 122.94 2kum h TYR 14 Ca -0.45 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.42 2kum h TYR 14 Cb 1.18 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 39.32 2kum h TYR 14 CO 0.64 0.29 0.00 0.54 -1.64 0.00 0.00 178.16 177.99 2kum n ARG 15 N -4.85 -0.22 -4.36 1.82 1.74 -1.26 -4.96 116.66 104.57 2kum n ARG 15 Ca -0.01 0.05 -0.25 0.00 -0.77 0.00 0.00 57.85 56.87 2kum n ARG 15 Cb 0.04 -3.63 -0.12 0.00 -1.02 0.00 0.00 32.46 27.74 2kum n ARG 15 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 2kum s LYS 16 N -0.62 1.34 0.31 5.56 -0.14 -1.26 -4.97 119.74 119.96 2kum s LYS 16 Ca 0.00 -1.39 -0.29 0.00 -1.36 0.00 0.00 55.97 52.93 2kum s LYS 16 Cb 0.00 -1.58 -0.11 0.00 -1.68 0.00 0.00 37.83 34.46 2kum s LYS 16 CO 0.00 0.34 1.53 -2.14 -0.76 0.00 0.00 175.35 174.32 2kum s PRO 17 N -2.49 4.15 0.40 -1.68 0.02 -1.26 -4.93 135.00 129.22 2kum s PRO 17 Ca 0.15 2.52 -0.09 0.00 0.02 0.00 0.00 61.00 63.60 2kum s PRO 17 Cb -0.08 -3.02 -0.06 0.00 0.02 0.00 0.00 34.50 31.36 2kum s PRO 17 CO 0.07 -0.55 0.75 -0.51 -0.33 0.00 0.00 177.00 176.43 2kum s LEU 18 N -1.00 3.82 0.28 -5.54 1.43 -1.26 -5.04 118.68 111.37 2kum s LEU 18 Ca 0.59 1.07 -0.29 0.00 -1.03 0.00 0.00 54.13 54.47 2kum s LEU 18 Cb -0.46 -3.96 -0.10 0.00 0.03 0.00 0.00 46.19 41.70 2kum s LEU 18 CO 0.52 -0.41 1.22 -0.44 0.23 0.00 0.00 176.35 177.48 2kum s SER 19 N -3.28 7.00 0.44 2.29 0.01 -1.26 -4.92 113.70 113.98 2kum s SER 19 Ca 0.50 2.46 0.18 0.00 1.31 0.00 0.00 55.95 60.40 2kum s SER 19 Cb -0.10 -2.63 1.02 0.00 0.21 0.00 0.00 66.02 64.51 2kum s SER 19 CO 0.33 -0.38 1.94 -2.24 0.41 0.00 0.00 173.24 173.30 2kum h ASP 20 N 3.98 0.00 -0.50 2.44 2.03 -1.99 -2.29 116.42 120.09 2kum h ASP 20 Ca -0.47 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 55.82 2kum h ASP 20 Cb 1.22 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 39.69 2kum h ASP 20 CO 0.68 0.24 0.26 0.11 -1.03 0.00 0.00 179.24 179.51 2kum h LYS 21 N 0.00 0.71 0.00 4.15 1.57 -2.02 -1.90 116.57 119.09 2kum h LYS 21 Ca -0.00 -0.09 -0.09 0.00 -1.87 0.00 0.00 60.65 58.60 2kum h LYS 21 Cb 0.48 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.64 2kum h LYS 21 CO 0.03 0.57 -0.43 1.37 -0.57 0.00 0.00 179.45 180.42 2kum h LEU 22 N 0.67 0.00 -1.54 2.94 8.10 -1.86 -3.13 115.31 120.49 2kum h LEU 22 Ca 0.18 0.00 -0.03 0.00 0.11 0.00 0.00 57.88 58.13 2kum h LEU 22 Cb 0.08 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.29 2kum h LEU 22 CO -0.03 0.43 -0.06 -0.07 -4.11 0.00 0.00 178.44 174.60 2kum h LEU 23 N 0.00 0.20 0.00 0.17 3.38 -0.80 -1.15 115.31 117.10 2kum h LEU 23 Ca -0.00 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.94 2kum h LEU 23 Cb 0.98 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.68 2kum h LEU 23 CO 0.06 0.30 0.00 -2.11 0.09 0.00 0.00 178.44 176.77 2kum n ARG 24 N -4.35 0.36 -0.01 1.13 1.85 -1.03 -1.15 116.66 113.46 2kum n ARG 24 Ca -0.01 0.03 0.01 0.00 -1.00 0.00 0.00 57.85 56.88 2kum n ARG 24 Cb 0.21 -1.50 0.01 0.00 -1.05 0.00 0.00 32.46 30.13 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 -1.06 0.83 -2.98 2.89 5.02 -0.44 -4.59 118.16 117.83 2kum n LYS 25 Ca 0.09 -1.02 -0.43 0.00 -2.02 0.00 0.00 58.31 54.93 2kum n LYS 25 Cb 0.06 -1.04 -0.05 0.00 -0.02 0.00 0.00 35.03 33.98 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 -0.51 4.60 -0.17 -0.18 1.01 -0.30 -1.35 120.40 123.51 2kum s VAL 26 Ca 0.03 -0.13 0.19 0.00 0.00 0.00 0.00 61.98 62.07 2kum s VAL 26 Cb 0.02 -4.45 -0.07 0.00 0.00 0.00 0.00 36.38 31.88 2kum s VAL 26 CO 0.02 -1.01 0.96 0.16 0.00 0.00 0.00 175.10 175.23 2kum h ILE 27 N 5.95 0.35 -3.97 2.22 3.07 -1.33 -3.47 117.51 120.33 2kum h ILE 27 Ca -0.27 -1.67 -0.13 0.00 1.55 0.00 0.00 64.86 64.34 2kum h ILE 27 Cb 1.08 1.89 -0.17 0.00 -0.27 0.00 0.00 36.82 39.35 2kum h ILE 27 CO 1.04 0.20 -0.60 -1.10 -1.05 0.00 0.00 178.15 176.65 2kum s GLN 28 N -3.07 0.55 -0.15 0.16 -1.52 -0.55 -4.86 119.66 110.21 2kum s GLN 28 Ca -0.01 -0.87 0.01 0.00 -1.95 0.00 0.00 55.36 52.53 2kum s GLN 28 Cb 0.09 0.21 0.00 0.00 -0.22 0.00 0.00 33.01 33.08 2kum s GLN 28 CO 0.80 -0.12 -0.16 0.08 -0.25 0.00 0.00 175.29 175.63 2kum s VAL 29 N -2.82 2.57 -0.20 1.09 1.01 -1.26 -0.05 120.40 120.75 2kum s VAL 29 Ca -0.03 -0.80 -0.03 0.00 0.00 0.00 0.00 61.98 61.11 2kum s VAL 29 Cb 0.00 -2.08 -0.01 0.00 0.00 0.00 0.00 36.38 34.29 2kum s VAL 29 CO -0.06 0.52 -0.06 -1.61 0.00 0.00 0.00 175.10 173.89 2kum s GLU 30 N 0.83 3.39 -0.34 2.72 2.02 0.24 -4.95 118.70 122.61 2kum s GLU 30 Ca -0.05 -0.63 -0.12 0.00 0.02 0.00 0.00 54.97 54.19 2kum s GLU 30 Cb -0.15 -2.93 -0.01 0.00 0.10 0.00 0.00 34.13 31.14 2kum s GLU 30 CO -0.01 -0.10 0.23 -1.17 0.02 0.00 0.00 175.26 174.23 2kum s LEU 31 N 1.21 4.52 -0.25 1.80 2.96 -1.26 0.41 118.68 128.07 2kum s LEU 31 Ca 0.02 -0.53 -0.19 0.00 -0.22 0.00 0.00 54.13 53.21 2kum s LEU 31 Cb -0.14 -2.11 -0.02 0.00 0.50 0.00 0.00 46.19 44.42 2kum s LEU 31 CO -0.02 -0.26 0.58 -1.58 -1.32 0.00 0.00 176.35 173.75 2kum s GLN 32 N 1.69 4.11 0.22 1.98 0.74 0.92 -4.87 119.66 124.44 2kum s GLN 32 Ca 0.05 0.46 -0.00 0.00 0.05 0.00 0.00 55.36 55.92 2kum s GLN 32 Cb -0.18 -3.64 -0.04 0.00 1.10 0.00 0.00 33.01 30.25 2kum s GLN 32 CO 0.09 -0.36 0.41 -1.21 -0.55 0.00 0.00 175.29 173.67 2kum s GLU 33 N 2.33 3.51 0.27 1.67 2.02 -1.23 -0.85 118.70 126.42 2kum s GLU 33 Ca 0.24 -0.36 0.17 0.00 0.02 0.00 0.00 54.97 55.04 2kum s GLU 33 Cb -0.16 -2.82 0.93 0.00 0.10 0.00 0.00 34.13 32.18 2kum s GLU 33 CO 0.09 0.37 1.51 0.00 0.02 0.00 0.00 175.26 177.25 2kum n ALA 34 N -0.83 0.99 -1.56 5.21 0.00 -1.22 -1.63 120.51 121.47 2kum n ALA 34 Ca -0.05 0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.55 2kum n ALA 34 Cb 0.54 -1.20 0.00 0.00 0.00 0.00 0.00 19.45 18.79 2kum n ALA 34 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2kum n ASP 35 N -2.10 0.00 -4.33 0.00 5.75 -1.20 -3.08 116.55 111.59 2kum n ASP 35 Ca -0.01 -1.09 -0.46 0.00 -0.01 0.00 0.00 54.79 53.22 2kum n ASP 35 Cb 0.06 -0.02 -0.04 0.00 -1.03 0.00 0.00 41.12 40.09 2kum n ASP 35 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 2kum s GLY 36 N -0.09 2.17 0.00 6.12 0.00 -0.64 -4.37 107.32 110.50 2kum s GLY 36 Ca 0.00 -2.69 0.00 0.00 0.00 0.00 0.00 44.72 42.03 2kum s GLY 36 CO 0.00 1.31 0.00 1.22 0.00 0.00 0.00 173.10 175.63 2kum n ASP 37 N 5.17 0.00 -0.68 1.64 9.92 -1.26 -3.52 116.55 127.82 2kum n ASP 37 Ca -0.05 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.21 2kum n ASP 37 Cb 0.42 -0.39 0.00 0.00 -0.64 0.00 0.00 41.12 40.51 2kum n ASP 37 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2kum n HIS 39 N 0.00 0.00 -3.64 0.00 1.44 -1.26 -3.23 115.22 108.54 2kum n HIS 39 Ca 0.00 -0.91 -0.10 0.00 -2.01 0.00 0.00 57.72 54.70 2kum n HIS 39 Cb 0.00 -0.14 -0.04 0.00 0.12 0.00 0.00 29.99 29.93 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 -2.61 0.09 -0.13 2.39 2.34 -1.18 -4.80 118.68 114.79 2kum s LEU 40 Ca 0.29 -0.33 -0.07 0.00 0.06 0.00 0.00 54.13 54.09 2kum s LEU 40 Cb 0.25 2.10 -0.04 0.00 -0.56 0.00 0.00 46.19 47.94 2kum s LEU 40 CO 0.03 -0.95 0.11 -1.58 -1.06 0.00 0.00 176.35 172.89 2kum s GLN 41 N -3.82 3.48 -0.15 1.48 0.74 -1.26 -3.42 119.66 116.71 2kum s GLN 41 Ca 0.05 -0.20 -0.28 0.00 0.05 0.00 0.00 55.36 54.98 2kum s GLN 41 Cb 0.00 -3.15 0.08 0.00 1.10 0.00 0.00 33.01 31.04 2kum s GLN 41 CO -0.08 0.68 0.75 0.00 -0.55 0.00 0.00 175.29 176.09 2kum s ALA 42 N -0.77 -1.81 -0.52 1.58 0.00 -0.03 -4.50 121.76 115.72 2kum s ALA 42 Ca 0.13 1.62 -0.17 0.00 0.00 0.00 0.00 51.96 53.54 2kum s ALA 42 Cb -0.12 -0.57 0.09 0.00 0.00 0.00 0.00 23.12 22.53 2kum s ALA 42 CO 0.03 -0.34 0.52 -0.06 0.00 0.00 0.00 175.76 175.91 2kum s PHE 43 N -0.56 3.17 -0.09 0.00 0.40 0.26 -0.06 117.98 121.09 2kum s PHE 43 Ca -0.05 -0.98 -0.12 0.00 -0.60 0.00 0.00 56.93 55.17 2kum s PHE 43 Cb -0.02 -3.59 -0.05 0.00 0.51 0.00 0.00 43.02 39.87 2kum s PHE 43 CO 0.05 -1.00 0.28 0.08 0.70 0.00 0.00 175.22 175.33 2kum s VAL 44 N 1.99 5.27 -0.24 -0.44 1.01 0.17 -1.83 120.40 126.33 2kum s VAL 44 Ca 0.07 0.54 -0.09 0.00 0.00 0.00 0.00 61.98 62.50 2kum s VAL 44 Cb -0.25 -3.59 -0.04 0.00 0.00 0.00 0.00 36.38 32.50 2kum s VAL 44 CO 0.06 0.53 0.12 -0.76 0.00 0.00 0.00 175.10 175.05 2kum s LEU 45 N -0.55 3.87 -0.49 3.92 1.43 0.18 0.80 118.68 127.84 2kum s LEU 45 Ca 0.18 0.00 -0.16 0.00 -1.03 0.00 0.00 54.13 53.12 2kum s LEU 45 Cb -0.14 -2.03 0.08 0.00 0.03 0.00 0.00 46.19 44.12 2kum s LEU 45 CO 0.07 0.04 0.46 -2.28 0.23 0.00 0.00 176.35 174.87 2kum s HIS 46 N 1.19 3.20 0.80 0.29 5.65 0.93 -0.46 115.29 126.89 2kum s HIS 46 Ca 0.06 -0.90 -0.11 0.00 0.25 0.00 0.00 55.06 54.36 2kum s HIS 46 Cb -0.14 -3.34 0.10 0.00 -1.18 0.00 0.00 32.58 28.02 2kum s HIS 46 CO 0.05 -0.88 1.15 -0.51 -0.65 0.00 0.00 174.74 173.90 2kum s LEU 47 N 1.85 2.64 0.39 8.88 1.02 0.27 -0.97 118.68 132.76 2kum s LEU 47 Ca 0.06 0.57 0.27 0.00 0.02 0.00 0.00 54.13 55.05 2kum s LEU 47 Cb -0.24 -3.02 1.37 0.00 0.02 0.00 0.00 46.19 44.32 2kum s LEU 47 CO 0.07 -1.96 1.83 0.00 0.02 0.00 0.00 176.35 176.31 2kum h ALA 48 N -1.01 1.00 0.00 4.21 0.00 -1.59 -2.97 119.26 118.90 2kum h ALA 48 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.46 2kum h ALA 48 Cb 1.31 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.10 2kum h ALA 48 CO 0.59 0.00 0.00 1.04 0.00 0.00 0.00 179.25 180.88 2kum n GLN 49 N -2.47 0.23 -3.89 0.00 3.00 -1.26 -5.11 117.38 107.88 2kum n GLN 49 Ca -0.01 -0.43 -0.01 0.00 -0.01 0.00 0.00 57.00 56.54 2kum n GLN 49 Cb 0.11 -0.58 0.01 0.00 0.00 0.00 0.00 30.24 29.78 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 -0.10 0.99 -0.01 -1.09 1.70 -1.12 -5.16 118.95 114.15 2kum s ARG 50 Ca 0.00 -0.63 -0.00 0.00 -0.47 0.00 0.00 55.73 54.63 2kum s ARG 50 Cb 0.00 0.28 0.01 0.00 -0.57 0.00 0.00 34.95 34.67 2kum s ARG 50 CO 0.00 -0.46 0.02 -1.12 -1.08 0.00 0.00 175.30 172.66 2kum s SER 51 N -3.46 0.01 -0.05 -2.89 0.01 -1.26 0.94 113.70 107.00 2kum s SER 51 Ca 0.23 0.04 0.05 0.00 1.31 0.00 0.00 55.95 57.58 2kum s SER 51 Cb -0.01 0.00 -0.02 0.00 0.21 0.00 0.00 66.02 66.20 2kum s SER 51 CO 0.03 -0.05 -0.20 -0.63 0.41 0.00 0.00 173.24 172.79 2kum s ILE 52 N 0.39 2.50 -0.26 1.44 1.01 0.39 -4.90 121.20 121.78 2kum s ILE 52 Ca -0.03 -0.92 -0.10 0.00 0.00 0.00 0.00 60.65 59.60 2kum s ILE 52 Cb -0.05 -1.94 -0.04 0.00 0.01 0.00 0.00 42.46 40.44 2kum s ILE 52 CO -0.01 0.58 0.15 0.00 0.00 0.00 0.00 174.94 175.65 2kum s ILE 54 N 1.50 2.75 0.22 0.00 1.01 -0.76 0.30 121.20 126.22 2kum s ILE 54 Ca 0.07 -0.81 -0.32 0.00 0.00 0.00 0.00 60.65 59.59 2kum s ILE 54 Cb -0.15 -2.08 -0.12 0.00 0.01 0.00 0.00 42.46 40.12 2kum s ILE 54 CO 0.07 0.56 1.71 -2.28 0.00 0.00 0.00 174.94 175.01 2kum s HIS 55 N -0.22 2.89 0.21 3.97 5.65 -1.26 -0.58 115.29 125.95 2kum s HIS 55 Ca -0.00 0.38 -0.11 0.00 0.25 0.00 0.00 55.06 55.57 2kum s HIS 55 Cb -0.13 -4.14 0.29 0.00 -1.18 0.00 0.00 32.58 27.42 2kum s HIS 55 CO 0.03 -4.27 1.67 -1.35 -0.65 0.00 0.00 174.74 170.16 2kum h PRO 56 N 6.63 0.12 -5.85 2.88 0.11 -1.89 -2.88 132.00 131.12 2kum h PRO 56 Ca -0.43 -0.01 -0.66 0.00 0.11 0.00 0.00 66.00 65.01 2kum h PRO 56 Cb 1.20 -0.03 -0.08 0.00 0.11 0.00 0.00 31.00 32.21 2kum h PRO 56 CO 0.94 0.08 2.10 -0.65 -0.21 0.00 0.00 178.00 180.27 2kum s GLN 57 N -6.15 3.88 -0.11 1.05 -1.52 -1.26 -4.83 119.66 110.72 2kum s GLN 57 Ca -0.13 -1.90 -0.05 0.00 -1.95 0.00 0.00 55.36 51.33 2kum s GLN 57 Cb 0.19 -5.51 0.05 0.00 -0.22 0.00 0.00 33.01 27.52 2kum s GLN 57 CO 0.74 -2.36 0.24 1.21 -0.25 0.00 0.00 175.29 174.87 2kum s ASN 58 N 4.41 0.02 0.37 5.90 3.84 -1.09 -5.04 114.94 123.35 2kum s ASN 58 Ca 0.54 0.52 0.13 0.00 0.21 0.00 0.00 52.86 54.26 2kum s ASN 58 Cb 0.03 0.48 0.94 0.00 -0.55 0.00 0.00 41.25 42.15 2kum s ASN 58 CO 0.07 -0.19 1.82 1.55 -2.79 0.00 0.00 177.10 177.56 2kum h PRO 59 N 7.64 0.55 -0.26 0.43 0.13 -1.91 -2.00 132.00 136.58 2kum h PRO 59 Ca -0.30 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.77 2kum h PRO 59 Cb 1.14 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.13 2kum h PRO 59 CO 0.28 0.36 0.04 1.03 -0.23 0.00 0.00 178.00 179.49 2kum h SER 60 N 0.56 0.34 0.04 1.44 0.87 -1.96 0.13 113.55 114.97 2kum h SER 60 Ca 0.52 -0.04 -0.05 0.00 -1.23 0.00 0.00 61.79 60.98 2kum h SER 60 Cb 1.06 -0.09 0.01 0.00 -0.44 0.00 0.00 62.40 62.94 2kum h SER 60 CO -0.26 0.37 -0.24 0.25 -0.53 0.00 0.00 176.83 176.42 2kum h LEU 61 N 0.37 0.13 -0.03 2.23 7.12 -1.72 -1.76 115.31 121.65 2kum h LEU 61 Ca 0.09 -0.98 0.00 0.00 0.13 0.00 0.00 57.88 57.12 2kum h LEU 61 Cb 0.18 -0.04 -0.00 0.00 -0.53 0.00 0.00 40.66 40.27 2kum h LEU 61 CO -0.00 1.11 0.01 -1.28 -0.13 0.00 0.00 178.44 178.15 2kum h SER 62 N -0.83 0.00 0.25 1.25 0.87 -1.34 -1.50 113.55 112.25 2kum h SER 62 Ca -0.04 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.48 2kum h SER 62 Cb 1.18 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 63.14 2kum h SER 62 CO 0.04 0.01 -0.19 1.56 -0.53 0.00 0.00 176.83 177.72 2kum h GLN 63 N 0.02 0.00 -0.59 2.24 4.20 -0.88 -2.13 115.11 117.97 2kum h GLN 63 Ca 0.01 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.68 2kum h GLN 63 Cb 0.01 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.76 2kum h GLN 63 CO -0.02 0.19 0.21 2.35 -0.67 0.00 0.00 178.83 180.90 2kum h TRP 64 N 0.00 0.92 -0.99 2.96 -0.00 -0.36 0.23 115.95 118.72 2kum h TRP 64 Ca -0.00 -0.08 0.12 0.00 -0.00 0.00 0.00 58.89 58.92 2kum h TRP 64 Cb 0.36 -0.27 -0.08 0.00 -0.00 0.00 0.00 29.16 29.17 2kum h TRP 64 CO 0.00 0.75 0.62 0.74 -0.00 0.00 0.00 178.44 180.55 2kum h PHE 65 N 0.83 1.12 0.05 2.65 0.04 -0.65 0.96 116.94 121.93 2kum h PHE 65 Ca 0.19 0.03 -0.00 0.00 2.80 0.00 0.00 57.97 60.99 2kum h PHE 65 Cb 0.24 -0.35 0.00 0.00 2.20 0.00 0.00 35.95 38.04 2kum h PHE 65 CO 0.01 0.45 -0.02 0.93 -0.60 0.00 0.00 178.31 179.08 2kum h GLU 66 N 0.98 -0.07 -0.00 1.51 4.39 -1.29 -2.99 114.58 117.12 2kum h GLU 66 Ca 0.49 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 60.04 2kum h GLU 66 Cb 0.47 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.11 2kum h GLU 66 CO -0.26 0.26 -0.71 0.45 -1.16 0.00 0.00 179.01 177.58 2kum h HIS 67 N -0.39 0.02 0.00 4.33 3.86 0.44 -2.47 115.15 120.94 2kum h HIS 67 Ca -0.01 -0.01 -0.10 0.00 -1.16 0.00 0.00 60.37 59.10 2kum h HIS 67 Cb 0.35 -0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.80 2kum h HIS 67 CO 0.03 0.72 -0.46 -0.56 0.86 0.00 0.00 177.93 178.52 2kum h GLN 68 N 0.01 0.00 -0.59 2.45 3.07 0.81 0.61 115.11 121.47 2kum h GLN 68 Ca -0.01 0.00 0.02 0.00 0.09 0.00 0.00 58.65 58.76 2kum h GLN 68 Cb 1.26 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.78 2kum h GLN 68 CO 0.09 0.46 0.39 1.49 0.09 0.00 0.00 178.83 181.35 2kum h GLU 69 N 0.00 0.71 -0.30 0.06 4.57 -1.28 -2.30 114.58 116.03 2kum h GLU 69 Ca -0.00 -0.04 -0.14 0.00 -1.18 0.00 0.00 59.36 57.99 2kum h GLU 69 Cb 0.83 -0.16 -0.08 0.00 -0.16 0.00 0.00 28.75 29.17 2kum h GLU 69 CO 0.06 0.47 -0.10 2.89 -1.18 0.00 0.00 179.01 181.15 2kum n ARG 70 N -4.46 1.92 -1.67 1.92 1.85 -0.81 -4.61 116.66 110.80 2kum n ARG 70 Ca 0.07 -3.14 0.00 0.00 -1.00 0.00 0.00 57.85 53.78 2kum n ARG 70 Cb 0.11 -1.80 0.00 0.00 -1.05 0.00 0.00 32.46 29.72 2kum n ARG 70 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 2kum n LYS 71 N -1.07 0.23 0.00 2.89 4.81 0.14 -5.00 118.16 120.16 2kum n LYS 71 Ca 0.30 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.74 2kum n LYS 71 Cb 0.98 0.00 0.00 0.00 0.02 0.00 0.00 35.03 36.03 2kum n LYS 71 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2kum n LEU 72 N 0.00 0.00 -0.08 3.14 4.32 -1.26 -2.28 117.00 120.84 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 0.04 1.57 -1.22 0.00 0.00 177.39 177.78 2kum n HIS 73 N 0.00 0.00 -0.98 -1.77 -0.00 -1.26 -4.96 115.22 106.25 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 0.15 0.00 0.00 -0.12 0.00 0.00 29.99 30.02 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 0.52 3.51 1.57 0.00 -0.97 -4.99 105.19 104.84 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 -2.24 4.44 0.04 2.61 -4.23 -1.26 -4.98 115.64 110.02 2kum s THR 75 Ca 0.00 0.15 -0.20 0.00 -1.18 0.00 0.00 61.69 60.46 2kum s THR 75 Cb 0.00 -4.52 0.04 0.00 1.34 0.00 0.00 72.50 69.36 2kum s THR 75 CO 0.00 -1.10 0.46 -0.76 -0.54 0.00 0.00 174.62 172.68 2kum s LEU 76 N 3.81 0.19 0.70 4.79 1.43 -1.26 -4.97 118.68 123.37 2kum s LEU 76 Ca 0.28 0.08 -0.06 0.00 -1.03 0.00 0.00 54.13 53.40 2kum s LEU 76 Cb -0.14 1.91 0.07 0.00 0.03 0.00 0.00 46.19 48.07 2kum s LEU 76 CO 0.18 -0.69 1.00 -2.16 0.23 0.00 0.00 176.35 174.91 2kum s PRO 77 N -2.45 2.13 -1.06 1.29 0.04 -1.26 -4.99 135.00 128.69 2kum s PRO 77 Ca -0.05 -0.38 -0.21 0.00 0.04 0.00 0.00 61.00 60.39 2kum s PRO 77 Cb -0.01 -2.21 0.07 0.00 0.04 0.00 0.00 34.50 32.39 2kum s PRO 77 CO -0.02 -1.24 1.46 -1.59 0.04 0.00 0.00 177.00 175.65 2kum s LYS 78 N -5.21 3.68 -0.38 4.56 -2.85 -1.26 -4.78 119.74 113.50 2kum s LYS 78 Ca 0.61 -1.40 0.06 0.00 -1.00 0.00 0.00 55.97 54.24 2kum s LYS 78 Cb -0.10 -5.33 0.49 0.00 -2.06 0.00 0.00 37.83 30.83 2kum s LYS 78 CO 0.44 -2.15 1.53 1.47 0.10 0.00 0.00 175.35 176.74 2kum n LEU 79 N 8.41 5.23 -4.31 2.77 -0.00 -1.26 -4.96 117.00 122.88 2kum n LEU 79 Ca 0.35 -4.16 -0.33 0.00 -0.00 0.00 0.00 56.01 51.86 2kum n LEU 79 Cb 0.50 -0.63 -0.08 0.00 -0.00 0.00 0.00 43.42 43.20 2kum n LEU 79 CO 0.66 1.55 -0.36 -0.46 -0.00 0.00 0.00 177.39 178.77 2kum n ASN 80 N -0.97 0.00 0.08 1.45 0.23 -1.26 -4.80 115.26 109.98 2kum n ASN 80 Ca 0.44 -1.22 0.09 0.00 -0.53 0.00 0.00 54.58 53.36 2kum n ASN 80 Cb 0.97 -1.84 0.40 0.00 -2.08 0.00 0.00 39.78 37.23 2kum n ASN 80 CO 0.00 0.00 0.00 2.22 -0.93 0.00 0.00 177.26 178.55 2kum n PHE 81 N -4.45 0.45 1.39 -2.53 -1.74 -1.26 -1.95 117.46 107.37 2kum n PHE 81 Ca -0.21 0.18 0.15 0.00 -0.56 0.00 0.00 57.45 57.01 2kum n PHE 81 Cb 0.64 -0.79 0.74 0.00 1.52 0.00 0.00 39.48 41.58 2kum n PHE 81 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 2kum n GLY 82 N -0.17 -1.28 0.24 4.97 0.00 -1.26 -2.99 105.19 104.70 2kum n GLY 82 Ca 0.02 -0.15 0.13 0.00 0.00 0.00 0.00 46.02 46.02 2kum n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kum h MET 83 N 0.04 0.00 0.00 1.61 -0.00 -1.77 -3.36 114.93 111.45 2kum h MET 83 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.70 2kum h MET 83 Cb 0.31 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.91 2kum h MET 83 CO 0.00 0.08 0.00 1.47 -0.00 0.00 0.00 176.91 178.46 2kum n LEU 84 N -3.16 0.03 -4.74 -0.10 -0.00 -1.23 -4.95 117.00 102.84 2kum n LEU 84 Ca 0.02 -0.03 -0.41 0.00 -0.00 0.00 0.00 56.01 55.59 2kum n LEU 84 Cb 0.43 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.82 2kum n LEU 84 CO 0.31 0.01 0.96 -0.13 -0.00 0.00 0.00 177.39 178.54 2kum s ARG 85 N -0.00 4.41 0.00 1.47 0.52 -1.16 -2.43 118.95 121.76 2kum s ARG 85 Ca 0.00 2.03 0.00 0.00 -0.52 0.00 0.00 55.73 57.24 2kum s ARG 85 Cb 0.00 -3.20 0.00 0.00 0.52 0.00 0.00 34.95 32.27 2kum s ARG 85 CO 0.00 -0.21 0.00 1.63 0.02 0.00 0.00 175.30 176.74 2kum n LYS 86 N 2.50 -0.48 -0.06 3.54 4.76 -1.26 -4.76 118.16 122.40 2kum n LYS 86 Ca 0.05 0.12 -0.09 0.00 -2.87 0.00 0.00 58.31 55.53 2kum n LYS 86 Cb 0.43 -3.80 -0.15 0.00 -1.84 0.00 0.00 35.03 29.67 2kum n LYS 86 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 2kum n MET 87 N -1.49 0.66 0.00 1.97 2.81 -1.02 -5.26 117.12 114.80 2kum n MET 87 Ca 0.00 0.12 0.00 0.00 -1.81 0.00 0.00 57.70 56.01 2kum n MET 87 Cb 0.12 -1.64 0.00 0.00 -0.71 0.00 0.00 33.22 30.99 2kum n MET 87 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89