#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk1 s GLY 2 N 0.00 -0.10 -0.30 -5.12 0.00 -1.26 -5.15 107.32 95.40 2kk1 s GLY 2 Ca 0.00 2.52 -0.07 0.00 0.00 0.00 0.00 44.72 47.17 2kk1 s GLY 2 CO 0.00 1.36 0.94 -1.58 0.00 0.00 0.00 173.10 173.82 2kk1 s HIS 3 N -0.62 -0.80 0.00 1.90 5.04 -1.26 -5.09 115.29 114.47 2kk1 s HIS 3 Ca 0.02 0.44 0.00 0.00 -1.54 0.00 0.00 55.06 53.99 2kk1 s HIS 3 Cb -0.02 0.14 0.00 0.00 0.04 0.00 0.00 32.58 32.73 2kk1 s HIS 3 CO -0.04 -0.47 0.00 0.72 -2.34 0.00 0.00 174.74 172.61 2kk1 n HIS 4 N 5.08 0.00 -1.76 3.88 -0.00 -1.26 -5.11 115.22 116.05 2kk1 n HIS 4 Ca 0.08 0.00 -0.39 0.00 -0.00 0.00 0.00 57.72 57.41 2kk1 n HIS 4 Cb 0.57 0.40 0.03 0.00 -0.00 0.00 0.00 29.99 30.99 2kk1 n HIS 4 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kk1 s HIS 5 N -0.92 2.32 0.08 4.41 0.00 -1.26 -5.03 115.29 114.88 2kk1 s HIS 5 Ca 0.00 1.31 -0.13 0.00 -3.00 0.00 0.00 55.06 53.24 2kk1 s HIS 5 Cb 0.00 -3.88 0.02 0.00 -4.00 0.00 0.00 32.58 24.71 2kk1 s HIS 5 CO 0.00 -3.02 0.31 -3.38 -1.00 0.00 0.00 174.74 167.65 2kk1 s HIS 6 N -1.25 -0.07 0.97 0.38 -0.00 -1.26 -5.17 115.29 108.89 2kk1 s HIS 6 Ca 0.67 -0.19 -0.13 0.00 -0.00 0.00 0.00 55.06 55.41 2kk1 s HIS 6 Cb -0.43 0.11 0.17 0.00 -0.00 0.00 0.00 32.58 32.43 2kk1 s HIS 6 CO 0.52 -0.58 1.12 -3.38 -0.00 0.00 0.00 174.74 172.43 2kk1 s HIS 7 N -3.26 2.17 -0.20 0.38 -0.00 -1.26 -5.07 115.29 108.05 2kk1 s HIS 7 Ca -0.00 0.85 0.01 0.00 -0.00 0.00 0.00 55.06 55.92 2kk1 s HIS 7 Cb 0.01 -3.37 0.04 0.00 -0.00 0.00 0.00 32.58 29.26 2kk1 s HIS 7 CO -0.08 -2.72 -0.13 -1.01 -0.00 0.00 0.00 174.74 170.80 2kk1 s HIS 8 N -3.16 2.59 0.22 0.38 0.09 -1.26 -5.13 115.29 109.02 2kk1 s HIS 8 Ca 0.65 -1.65 -0.08 0.00 -0.00 0.00 0.00 55.06 53.98 2kk1 s HIS 8 Cb -0.16 -1.74 -0.06 0.00 -0.00 0.00 0.00 32.58 30.62 2kk1 s HIS 8 CO 0.55 -0.77 0.51 -1.54 -0.00 0.00 0.00 174.74 173.50 2kk1 s SER 9 N 1.34 6.56 -0.30 1.40 1.04 -1.26 -5.09 113.70 117.40 2kk1 s SER 9 Ca 0.00 0.81 -0.11 0.00 0.48 0.00 0.00 55.95 57.13 2kk1 s SER 9 Cb -0.15 -2.18 0.15 0.00 0.10 0.00 0.00 66.02 63.93 2kk1 s SER 9 CO -0.09 -0.07 0.79 -1.38 0.98 0.00 0.00 173.24 173.47 2kk1 s HIS 10 N -1.83 -1.08 -0.27 5.02 0.00 -1.26 -5.15 115.29 110.72 2kk1 s HIS 10 Ca 0.45 1.77 -0.24 0.00 -3.00 0.00 0.00 55.06 54.05 2kk1 s HIS 10 Cb -0.11 0.61 -0.00 0.00 -4.00 0.00 0.00 32.58 29.07 2kk1 s HIS 10 CO 0.23 -0.54 0.79 -1.64 -1.00 0.00 0.00 174.74 172.58 2kk1 s MET 11 N 2.73 4.08 -0.96 -0.38 1.00 -1.26 -4.99 119.30 119.51 2kk1 s MET 11 Ca -0.02 0.75 -0.05 0.00 0.00 0.00 0.00 55.69 56.37 2kk1 s MET 11 Cb -0.10 -3.68 0.24 0.00 0.00 0.00 0.00 34.83 31.29 2kk1 s MET 11 CO -0.18 -0.58 0.89 0.00 0.00 0.00 0.00 175.02 175.15 2kk1 s ALA 12 N 2.87 4.41 0.38 3.03 0.00 -1.26 -5.07 121.76 126.12 2kk1 s ALA 12 Ca 0.33 -3.79 -0.04 0.00 0.00 0.00 0.00 51.96 48.46 2kk1 s ALA 12 Cb -0.15 -3.14 -0.04 0.00 0.00 0.00 0.00 23.12 19.79 2kk1 s ALA 12 CO 0.10 -2.17 0.65 -0.80 0.00 0.00 0.00 175.76 173.54 2kk1 s ASN 13 N 0.57 6.35 0.00 0.00 0.02 -1.26 -5.05 114.94 115.57 2kk1 s ASN 13 Ca 0.28 0.75 0.00 0.00 -1.02 0.00 0.00 52.86 52.87 2kk1 s ASN 13 Cb -0.09 -2.16 0.00 0.00 0.02 0.00 0.00 41.25 39.02 2kk1 s ASN 13 CO -0.10 -0.38 0.00 0.61 0.02 0.00 0.00 177.10 177.25 2kk1 n GLY 14 N -1.67 -1.90 3.34 0.66 0.00 -1.26 -5.16 105.19 99.20 2kk1 n GLY 14 Ca -0.01 0.88 0.02 0.00 0.00 0.00 0.00 46.02 46.91 2kk1 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kk1 s ALA 15 N 0.00 -2.69 0.00 4.61 0.00 -1.26 -5.18 121.76 117.24 2kk1 s ALA 15 Ca 0.00 1.93 -0.28 0.00 0.00 0.00 0.00 51.96 53.61 2kk1 s ALA 15 Cb 0.00 -2.13 0.09 0.00 0.00 0.00 0.00 23.12 21.08 2kk1 s ALA 15 CO 0.00 -1.12 0.76 0.00 0.00 0.00 0.00 175.76 175.40 2kk1 s ALA 16 N 2.69 -1.76 0.00 0.00 0.00 -1.26 -4.97 121.76 116.46 2kk1 s ALA 16 Ca 0.01 1.05 0.00 0.00 0.00 0.00 0.00 51.96 53.02 2kk1 s ALA 16 Cb -0.09 0.24 0.00 0.00 0.00 0.00 0.00 23.12 23.27 2kk1 s ALA 16 CO -0.17 -0.55 0.00 0.41 0.00 0.00 0.00 175.76 175.45 2kk1 n GLY 17 N 0.23 0.56 0.02 0.00 0.00 -1.26 -4.92 105.19 99.82 2kk1 n GLY 17 Ca -0.15 -0.33 -0.02 0.00 0.00 0.00 0.00 46.02 45.53 2kk1 n GLY 17 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2kk1 n THR 18 N -2.80 0.23 0.23 2.61 -1.04 -1.26 -4.35 114.28 107.90 2kk1 n THR 18 Ca 0.00 -0.14 0.14 0.00 -2.04 0.00 0.00 64.05 62.01 2kk1 n THR 18 Cb 0.00 -0.91 0.75 0.00 -1.82 0.00 0.00 70.33 68.35 2kk1 n THR 18 CO 0.00 0.00 0.00 0.07 -0.64 0.00 0.00 175.07 174.50 2kk1 h LYS 19 N 0.00 0.00 -0.03 -2.82 -0.00 -1.98 -0.37 116.57 111.37 2kk1 h LYS 19 Ca -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 60.65 60.56 2kk1 h LYS 19 Cb 1.21 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 33.44 2kk1 h LYS 19 CO 0.00 0.00 -0.00 0.28 -0.00 0.00 0.00 179.45 179.73 2kk1 n VAL 20 N -2.50 1.94 0.00 0.07 0.31 -1.26 -4.64 118.33 112.25 2kk1 n VAL 20 Ca -0.01 -2.23 0.00 0.00 -0.01 0.00 0.00 64.34 62.09 2kk1 n VAL 20 Cb 0.07 -0.24 0.00 0.00 -0.91 0.00 0.00 33.84 32.76 2kk1 n VAL 20 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kk1 n ALA 21 N -1.32 -0.11 0.95 3.52 0.00 -0.15 -3.88 120.51 119.51 2kk1 n ALA 21 Ca 0.17 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.74 2kk1 n ALA 21 Cb 0.67 0.00 0.59 0.00 0.00 0.00 0.00 19.45 20.71 2kk1 n ALA 21 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2kk1 n LEU 22 N -1.05 0.04 -3.26 0.00 4.77 -1.26 -4.22 117.00 112.02 2kk1 n LEU 22 Ca 0.00 0.50 -0.38 0.00 -0.03 0.00 0.00 56.01 56.10 2kk1 n LEU 22 Cb 0.00 -0.49 -0.04 0.00 -2.33 0.00 0.00 43.42 40.56 2kk1 n LEU 22 CO 0.00 -0.03 3.35 -1.14 -1.33 0.00 0.00 177.39 178.24 2kk1 n ARG 23 N -1.54 3.64 -0.02 3.23 0.63 -1.25 -4.53 116.66 116.82 2kk1 n ARG 23 Ca 0.07 -2.15 -0.01 0.00 -0.92 0.00 0.00 57.85 54.84 2kk1 n ARG 23 Cb 0.33 -2.77 -0.00 0.00 0.45 0.00 0.00 32.46 30.47 2kk1 n ARG 23 CO 0.00 0.00 0.00 0.87 -2.51 0.00 0.00 177.63 175.99 2kk1 h LYS 24 N 4.93 0.00 0.00 -0.14 1.79 -1.78 -3.45 116.57 117.92 2kk1 h LYS 24 Ca 0.85 0.00 -0.35 0.00 -2.18 0.00 0.00 60.65 58.97 2kk1 h LYS 24 Cb 0.33 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 30.89 2kk1 h LYS 24 CO 1.73 0.00 -0.32 -2.37 -1.08 0.00 0.00 179.45 177.41 2kk1 n THR 25 N -3.10 0.00 -1.84 -0.16 5.66 -1.26 -5.13 114.28 108.45 2kk1 n THR 25 Ca -0.01 -1.65 -0.41 0.00 -3.05 0.00 0.00 64.05 58.93 2kk1 n THR 25 Cb 0.04 0.72 -0.00 0.00 -1.55 0.00 0.00 70.33 69.54 2kk1 n THR 25 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 175.07 171.48 2kk1 s LYS 26 N -2.99 4.14 -0.18 1.09 1.02 -1.26 -4.97 119.74 116.59 2kk1 s LYS 26 Ca 0.21 2.53 -0.15 0.00 0.02 0.00 0.00 55.97 58.59 2kk1 s LYS 26 Cb 0.01 -2.98 -0.09 0.00 -0.52 0.00 0.00 37.83 34.25 2kk1 s LYS 26 CO 0.15 -0.50 -0.15 0.00 -0.92 0.00 0.00 175.35 173.93 2kk1 n GLN 27 N 0.65 0.51 -3.62 1.68 10.64 -1.26 -5.06 117.38 120.92 2kk1 n GLN 27 Ca 0.01 0.44 -0.09 0.00 -1.83 0.00 0.00 57.00 55.53 2kk1 n GLN 27 Cb 0.39 -1.62 -0.06 0.00 -0.86 0.00 0.00 30.24 28.09 2kk1 n GLN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kk1 s ALA 28 N -2.66 -1.97 0.63 2.61 0.00 -1.26 -5.03 121.76 114.08 2kk1 s ALA 28 Ca -0.24 1.77 0.27 0.00 0.00 0.00 0.00 51.96 53.75 2kk1 s ALA 28 Cb 0.05 -1.22 1.38 0.00 0.00 0.00 0.00 23.12 23.33 2kk1 s ALA 28 CO 0.39 -0.25 1.79 0.00 0.00 0.00 0.00 175.76 177.68 2kk1 h ALA 29 N 3.60 1.81 -0.99 0.00 0.00 -1.97 0.41 119.26 122.12 2kk1 h ALA 29 Ca -0.25 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 54.74 2kk1 h ALA 29 Cb 1.17 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.91 2kk1 h ALA 29 CO 0.18 -0.62 0.63 0.93 0.00 0.00 0.00 179.25 180.37 2kk1 h GLU 30 N 0.00 1.07 0.00 0.00 4.39 -2.05 -3.31 114.58 114.68 2kk1 h GLU 30 Ca 0.11 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.75 2kk1 h GLU 30 Cb 1.12 -0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.53 2kk1 h GLU 30 CO -0.00 0.71 0.00 1.17 -1.16 0.00 0.00 179.01 179.72 2kk1 n LYS 31 N -4.55 0.30 -2.05 2.33 3.00 0.09 -5.00 118.16 112.29 2kk1 n LYS 31 Ca 0.16 -0.70 -0.40 0.00 -0.00 0.00 0.00 58.31 57.37 2kk1 n LYS 31 Cb 0.24 -0.89 -0.03 0.00 0.00 0.00 0.00 35.03 34.35 2kk1 n LYS 31 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 2kk1 s ILE 32 N -0.27 3.41 0.34 3.15 1.01 -0.95 -4.85 121.20 123.04 2kk1 s ILE 32 Ca 0.00 0.30 0.08 0.00 0.00 0.00 0.00 60.65 61.03 2kk1 s ILE 32 Cb 0.00 -3.90 0.32 0.00 0.01 0.00 0.00 42.46 38.89 2kk1 s ILE 32 CO 0.00 -0.80 1.85 0.28 0.00 0.00 0.00 174.94 176.27 2kk1 h SER 33 N 14.30 0.69 -0.13 3.58 0.02 -1.93 0.04 113.55 130.12 2kk1 h SER 33 Ca -0.28 0.05 0.04 0.00 -0.84 0.00 0.00 61.79 60.76 2kk1 h SER 33 Cb 1.16 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 63.61 2kk1 h SER 33 CO 1.17 0.34 0.11 0.00 -1.14 0.00 0.00 176.83 177.31 2kk1 h ALA 34 N 1.60 1.95 0.00 3.77 0.00 -1.94 0.22 119.26 124.86 2kk1 h ALA 34 Ca 0.47 -0.00 -0.15 0.00 0.00 0.00 0.00 54.91 55.23 2kk1 h ALA 34 Cb 0.74 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 2kk1 h ALA 34 CO -0.23 -0.17 -0.70 0.22 0.00 0.00 0.00 179.25 178.37 2kk1 h ASP 35 N 0.00 0.00 0.09 0.00 3.58 -1.34 -3.13 116.42 115.61 2kk1 h ASP 35 Ca 0.06 0.00 -0.20 0.00 0.42 0.00 0.00 57.03 57.31 2kk1 h ASP 35 Cb 0.27 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.32 2kk1 h ASP 35 CO -0.00 0.70 -0.74 0.50 -2.88 0.00 0.00 179.24 176.81 2kk1 h LYS 36 N 0.00 0.57 -6.13 0.28 3.11 -0.90 -3.45 116.57 110.04 2kk1 h LYS 36 Ca -0.01 -0.46 -0.65 0.00 -2.81 0.00 0.00 60.65 56.72 2kk1 h LYS 36 Cb 1.28 0.09 0.00 0.00 -1.00 0.00 0.00 32.23 32.60 2kk1 h LYS 36 CO 0.09 1.08 1.21 -0.89 -2.81 0.00 0.00 179.45 178.14 2kk1 n ILE 37 N -3.88 0.39 -4.47 2.00 2.08 -0.63 -4.94 119.36 109.91 2kk1 n ILE 37 Ca -0.05 -0.18 -0.23 0.00 0.56 0.00 0.00 62.75 62.85 2kk1 n ILE 37 Cb 0.72 -1.77 -0.10 0.00 -0.75 0.00 0.00 39.64 37.74 2kk1 n ILE 37 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 2kk1 s SER 38 N 5.47 3.04 0.14 4.38 0.01 -1.26 -4.80 113.70 120.67 2kk1 s SER 38 Ca 1.00 -1.22 -0.32 0.00 1.31 0.00 0.00 55.95 56.73 2kk1 s SER 38 Cb -0.77 -0.22 -0.09 0.00 0.21 0.00 0.00 66.02 65.15 2kk1 s SER 38 CO 0.52 -0.33 1.55 0.50 0.41 0.00 0.00 173.24 175.88 2kk1 h LYS 39 N 2.17 -0.35 -0.64 12.44 3.64 -1.93 -0.34 116.57 131.57 2kk1 h LYS 39 Ca -0.41 0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 58.98 2kk1 h LYS 39 Cb 1.24 0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 33.11 2kk1 h LYS 39 CO 0.69 -0.23 0.32 1.05 -2.27 0.00 0.00 179.45 179.01 2kk1 h GLU 40 N -0.36 0.92 -0.04 1.90 4.11 -1.97 -2.64 114.58 116.50 2kk1 h GLU 40 Ca 0.09 -0.13 -0.01 0.00 0.07 0.00 0.00 59.36 59.39 2kk1 h GLU 40 Cb 0.58 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.66 2kk1 h GLU 40 CO -0.62 0.72 -0.01 0.00 0.07 0.00 0.00 179.01 179.17 2kk1 h ALA 41 N 1.15 1.92 -0.01 1.06 0.00 -1.72 -2.05 119.26 119.60 2kk1 h ALA 41 Ca 0.22 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 55.04 2kk1 h ALA 41 Cb 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.87 2kk1 h ALA 41 CO -0.03 0.07 -0.22 1.25 0.00 0.00 0.00 179.25 180.32 2kk1 h LEU 42 N 0.05 0.20 -0.26 0.00 6.46 -0.85 -3.27 115.31 117.64 2kk1 h LEU 42 Ca 0.01 -0.76 0.05 0.00 -0.12 0.00 0.00 57.88 57.06 2kk1 h LEU 42 Cb 0.05 -0.06 -0.05 0.00 -0.73 0.00 0.00 40.66 39.87 2kk1 h LEU 42 CO 0.00 0.94 -0.07 -0.07 -0.62 0.00 0.00 178.44 178.61 2kk1 h LEU 43 N -0.52 -0.27 -2.15 2.25 3.38 -1.08 0.17 115.31 117.10 2kk1 h LEU 43 Ca -0.03 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.03 2kk1 h LEU 43 Cb 0.96 0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 2kk1 h LEU 43 CO 0.04 -0.10 0.02 1.05 0.09 0.00 0.00 178.44 179.54 2kk1 h GLU 44 N -0.02 0.00 0.10 1.13 4.11 -1.53 -0.64 114.58 117.73 2kk1 h GLU 44 Ca 0.13 0.00 -0.29 0.00 0.07 0.00 0.00 59.36 59.26 2kk1 h GLU 44 Cb 0.21 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 2kk1 h GLU 44 CO -0.27 0.00 -1.48 0.00 0.07 0.00 0.00 179.01 177.33 2kk1 h ALA 46 N 0.59 0.36 -0.14 0.00 0.00 -0.32 -3.12 119.26 116.63 2kk1 h ALA 46 Ca -0.22 -0.57 0.04 0.00 0.00 0.00 0.00 54.91 54.16 2kk1 h ALA 46 Cb 1.99 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.74 2kk1 h ALA 46 CO 0.15 0.68 0.16 0.22 0.00 0.00 0.00 179.25 180.46 2kk1 h ASP 47 N 0.59 0.00 -0.31 0.00 3.58 -1.29 -0.23 116.42 118.75 2kk1 h ASP 47 Ca -0.03 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.40 2kk1 h ASP 47 Cb 1.33 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.36 2kk1 h ASP 47 CO 0.15 0.00 0.14 -0.07 -2.88 0.00 0.00 179.24 176.58 2kk1 h LEU 48 N 0.00 0.46 0.05 2.28 3.38 -1.67 -0.70 115.31 119.10 2kk1 h LEU 48 Ca 0.07 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 2kk1 h LEU 48 Cb 0.38 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.01 2kk1 h LEU 48 CO -0.00 0.42 -0.02 -0.07 0.09 0.00 0.00 178.44 178.86 2kk1 h LEU 49 N 0.51 -0.05 -0.22 1.67 4.07 -1.19 -1.90 115.31 118.20 2kk1 h LEU 49 Ca 0.13 -0.55 0.00 0.00 0.08 0.00 0.00 57.88 57.54 2kk1 h LEU 49 Cb 0.11 0.01 -0.01 0.00 1.08 0.00 0.00 40.66 41.85 2kk1 h LEU 49 CO -0.01 0.55 0.15 0.77 -1.08 0.00 0.00 178.44 178.82 2kk1 h SER 50 N -0.69 0.26 -0.37 -0.43 4.64 -1.48 -1.24 113.55 114.23 2kk1 h SER 50 Ca -0.01 -0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.30 2kk1 h SER 50 Cb 0.60 -0.06 -0.02 0.00 -0.31 0.00 0.00 62.40 62.61 2kk1 h SER 50 CO 0.01 0.18 0.21 0.77 -0.87 0.00 0.00 176.83 177.14 2kk1 h SER 51 N 0.30 0.45 -0.20 4.97 4.64 -1.23 -2.69 113.55 119.79 2kk1 h SER 51 Ca 0.08 -0.07 -0.01 0.00 -0.47 0.00 0.00 61.79 61.32 2kk1 h SER 51 Cb -0.03 -0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 61.93 2kk1 h SER 51 CO -0.02 0.39 0.10 0.00 -0.87 0.00 0.00 176.83 176.43 2kk1 h ALA 52 N 1.08 1.71 0.00 5.18 0.00 -1.12 -2.33 119.26 123.78 2kk1 h ALA 52 Ca 0.13 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 2kk1 h ALA 52 Cb 0.03 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2kk1 h ALA 52 CO -0.02 0.23 -0.40 -0.07 0.00 0.00 0.00 179.25 178.99 2kk1 h LEU 53 N 0.34 0.00 -0.25 0.00 3.38 -0.94 -3.12 115.31 114.72 2kk1 h LEU 53 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2kk1 h LEU 53 Cb 0.08 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.83 2kk1 h LEU 53 CO -0.01 0.40 0.00 0.35 0.09 0.00 0.00 178.44 179.27 2kk1 n THR 54 N -3.43 0.03 -3.83 0.22 -2.24 -0.88 -4.83 114.28 99.31 2kk1 n THR 54 Ca 0.00 -0.07 -0.11 0.00 -2.27 0.00 0.00 64.05 61.60 2kk1 n THR 54 Cb 0.56 -0.18 -0.09 0.00 -2.10 0.00 0.00 70.33 68.52 2kk1 n THR 54 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2kk1 s GLU 55 N -1.97 0.66 -0.01 -0.78 -1.05 -1.18 -5.11 118.70 109.25 2kk1 s GLU 55 Ca 0.36 -0.52 -0.30 0.00 -0.15 0.00 0.00 54.97 54.36 2kk1 s GLU 55 Cb 0.17 0.28 -0.07 0.00 -0.44 0.00 0.00 34.13 34.07 2kk1 s GLU 55 CO 0.29 -0.19 1.73 -1.25 0.95 0.00 0.00 175.26 176.79 2kk1 s PRO 56 N -2.19 4.17 0.12 -4.83 0.04 -1.26 -4.87 135.00 126.19 2kk1 s PRO 56 Ca -0.08 2.32 -0.05 0.00 0.04 0.00 0.00 61.00 63.23 2kk1 s PRO 56 Cb -0.03 -3.98 -0.02 0.00 0.04 0.00 0.00 34.50 30.51 2kk1 s PRO 56 CO -0.02 -0.86 0.15 0.14 0.04 0.00 0.00 177.00 176.45 2kk1 s VAL 57 N 3.95 0.12 0.27 -0.36 -7.23 -1.26 -5.02 120.40 110.86 2kk1 s VAL 57 Ca 0.77 -1.57 -0.29 0.00 -1.81 0.00 0.00 61.98 59.08 2kk1 s VAL 57 Cb -0.37 -1.75 -0.10 0.00 0.56 0.00 0.00 36.38 34.73 2kk1 s VAL 57 CO 0.33 -0.53 1.29 -2.84 -0.31 0.00 0.00 175.10 173.04 2kk1 s PRO 58 N -3.96 4.40 0.44 4.82 0.02 -1.26 -4.08 135.00 135.37 2kk1 s PRO 58 Ca 0.15 2.11 0.18 0.00 0.02 0.00 0.00 61.00 63.46 2kk1 s PRO 58 Cb 0.06 -3.14 1.12 0.00 0.02 0.00 0.00 34.50 32.56 2kk1 s PRO 58 CO -0.03 -0.18 1.90 -0.91 -0.33 0.00 0.00 177.00 177.45 2kk1 h ASN 59 N 4.34 0.33 -0.31 2.53 4.21 -0.47 -1.34 115.58 124.87 2kk1 h ASN 59 Ca -0.47 0.02 -0.15 0.00 1.21 0.00 0.00 56.30 56.92 2kk1 h ASN 59 Cb 1.22 -0.04 -0.00 0.00 -1.12 0.00 0.00 38.32 38.38 2kk1 h ASN 59 CO 0.71 0.16 -0.38 -1.28 -1.29 0.00 0.00 177.43 175.35 2kk1 h SER 60 N 0.34 0.88 -0.77 5.81 0.87 -1.92 -2.52 113.55 116.24 2kk1 h SER 60 Ca 0.40 -0.49 -0.01 0.00 -1.23 0.00 0.00 61.79 60.46 2kk1 h SER 60 Cb 1.03 -0.25 -0.04 0.00 -0.44 0.00 0.00 62.40 62.70 2kk1 h SER 60 CO -0.12 1.19 0.45 -0.61 -0.53 0.00 0.00 176.83 177.22 2kk1 h GLN 61 N 0.58 1.05 0.15 2.24 4.15 -1.62 -1.20 115.11 120.46 2kk1 h GLN 61 Ca 0.04 -0.10 0.01 0.00 0.77 0.00 0.00 58.65 59.37 2kk1 h GLN 61 Cb 0.97 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 28.42 2kk1 h GLN 61 CO 0.09 0.75 -0.23 -0.07 -1.93 0.00 0.00 178.83 177.44 2kk1 h LEU 62 N 1.06 -0.65 -0.76 -2.39 3.38 -1.19 0.82 115.31 115.58 2kk1 h LEU 62 Ca 0.27 0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.27 2kk1 h LEU 62 Cb -0.02 0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 2kk1 h LEU 62 CO -0.05 -0.33 0.30 0.58 0.09 0.00 0.00 178.44 179.04 2kk1 h VAL 63 N -0.45 1.26 -0.59 1.22 2.07 -1.35 0.42 116.25 118.82 2kk1 h VAL 63 Ca 0.02 -0.80 -0.05 0.00 0.82 0.00 0.00 66.70 66.69 2kk1 h VAL 63 Cb 0.46 0.36 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 2kk1 h VAL 63 CO -0.11 0.33 0.18 -0.78 0.02 0.00 0.00 177.57 177.21 2kk1 h ASP 64 N 1.09 0.86 -0.38 0.57 3.58 -1.03 0.15 116.42 121.26 2kk1 h ASP 64 Ca 0.25 -0.21 -0.12 0.00 0.42 0.00 0.00 57.03 57.37 2kk1 h ASP 64 Cb 0.21 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 41.03 2kk1 h ASP 64 CO -0.02 0.84 -0.24 0.74 -2.88 0.00 0.00 179.24 177.68 2kk1 h THR 65 N 0.84 1.28 0.00 2.25 2.02 -0.61 -3.14 112.91 115.55 2kk1 h THR 65 Ca 0.19 -1.39 -0.07 0.00 0.77 0.00 0.00 66.41 65.91 2kk1 h THR 65 Cb 0.29 1.35 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 2kk1 h THR 65 CO -0.01 0.46 -0.33 1.23 0.37 0.00 0.00 175.52 177.25 2kk1 h GLY 66 N 0.64 0.00 0.24 2.16 0.00 -0.77 -3.30 103.07 102.02 2kk1 h GLY 66 Ca 0.08 0.00 0.15 0.00 0.00 0.00 0.00 47.33 47.56 2kk1 h GLY 66 CO 0.07 0.00 0.49 0.84 0.00 0.00 0.00 176.54 177.93 2kk1 h HIS 67 N 0.00 0.86 0.00 5.60 6.17 -0.66 -1.14 115.15 125.99 2kk1 h HIS 67 Ca -0.00 0.03 -0.01 0.00 0.71 0.00 0.00 60.37 61.10 2kk1 h HIS 67 Cb 0.94 -0.25 -0.00 0.00 2.52 0.00 0.00 27.41 30.62 2kk1 h HIS 67 CO 0.00 0.22 -0.06 -0.56 0.71 0.00 0.00 177.93 178.24 2kk1 h GLN 68 N 0.69 0.00 0.00 5.26 3.07 -1.71 -2.32 115.11 120.09 2kk1 h GLN 68 Ca 0.49 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 59.22 2kk1 h GLN 68 Cb 0.68 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.24 2kk1 h GLN 68 CO -0.35 0.06 -0.03 -0.07 0.09 0.00 0.00 178.83 178.52 2kk1 h LEU 69 N 0.00 0.00 -1.50 0.06 -0.00 -1.42 -0.78 115.31 111.66 2kk1 h LEU 69 Ca -0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.84 2kk1 h LEU 69 Cb 0.14 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.79 2kk1 h LEU 69 CO 0.01 0.03 -0.13 -0.07 -0.00 0.00 0.00 178.44 178.28 2kk1 h LEU 70 N 0.00 0.15 0.11 1.67 -0.00 -1.55 0.12 115.31 115.81 2kk1 h LEU 70 Ca -0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 57.88 57.85 2kk1 h LEU 70 Cb 0.06 -0.04 0.00 0.00 -0.00 0.00 0.00 40.66 40.68 2kk1 h LEU 70 CO 0.00 0.30 -0.05 -0.78 -0.00 0.00 0.00 178.44 177.92 2kk1 h ASP 71 N 0.16 -0.12 0.01 -0.43 3.58 -1.30 -2.55 116.42 115.76 2kk1 h ASP 71 Ca 0.03 -0.44 0.02 0.00 0.42 0.00 0.00 57.03 57.06 2kk1 h ASP 71 Cb 0.33 0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.39 2kk1 h ASP 71 CO 0.02 0.50 -0.15 1.88 -2.88 0.00 0.00 179.24 178.61 2kk1 h TYR 72 N -0.87 -0.38 -0.44 0.28 -1.99 -1.37 -2.67 116.97 109.53 2kk1 h TYR 72 Ca -0.01 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.73 2kk1 h TYR 72 Cb 0.56 0.17 -0.02 0.00 2.00 0.00 0.00 36.73 39.43 2kk1 h TYR 72 CO 0.11 -0.22 0.29 0.00 -0.00 0.00 0.00 178.16 178.34 2kk1 h SER 74 N 0.59 0.92 0.26 0.00 0.87 -1.34 -1.65 113.55 113.21 2kk1 h SER 74 Ca 0.16 -0.01 -0.34 0.00 -1.23 0.00 0.00 61.79 60.37 2kk1 h SER 74 Cb -0.05 -0.22 0.03 0.00 -0.44 0.00 0.00 62.40 61.73 2kk1 h SER 74 CO -0.03 0.65 -1.53 1.23 -0.53 0.00 0.00 176.83 176.62 2kk1 h GLY 75 N 1.08 0.59 1.54 5.77 0.00 -1.23 -3.37 103.07 107.45 2kk1 h GLY 75 Ca 0.33 -1.52 -0.15 0.00 0.00 0.00 0.00 47.33 45.99 2kk1 h GLY 75 CO -0.09 1.33 -0.53 -1.82 0.00 0.00 0.00 176.54 175.43 2kk1 h TYR 76 N 0.14 0.60 -0.84 5.60 3.20 -0.84 -3.28 116.97 121.55 2kk1 h TYR 76 Ca -0.27 -0.21 0.19 0.00 3.14 0.00 0.00 58.73 61.58 2kk1 h TYR 76 Cb 2.16 -0.12 -0.06 0.00 1.54 0.00 0.00 36.73 40.26 2kk1 h TYR 76 CO 0.12 0.91 0.56 -0.24 -1.64 0.00 0.00 178.16 177.87 2kk1 h VAL 77 N 0.38 0.71 -0.09 1.81 3.04 -1.47 0.53 116.25 121.16 2kk1 h VAL 77 Ca 0.01 -0.13 -0.05 0.00 -1.01 0.00 0.00 66.70 65.52 2kk1 h VAL 77 Cb 1.05 0.31 -0.01 0.00 -2.01 0.00 0.00 31.29 30.62 2kk1 h VAL 77 CO 0.10 0.07 -0.17 -0.78 -1.01 0.00 0.00 177.57 175.77 2kk1 h ASP 78 N 0.37 0.14 0.95 3.17 3.58 -1.79 -2.61 116.42 120.23 2kk1 h ASP 78 Ca 0.43 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.85 2kk1 h ASP 78 Cb 1.08 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 42.10 2kk1 h ASP 78 CO -0.14 0.33 0.00 0.00 -2.88 0.00 0.00 179.24 176.55 2kk1 s ILE 80 N -3.04 4.14 0.04 0.00 1.01 -0.98 -4.93 121.20 117.43 2kk1 s ILE 80 Ca 0.11 1.31 -0.19 0.00 0.00 0.00 0.00 60.65 61.88 2kk1 s ILE 80 Cb 0.15 -4.08 -0.17 0.00 0.01 0.00 0.00 42.46 38.37 2kk1 s ILE 80 CO 0.47 -0.37 1.25 1.55 0.00 0.00 0.00 174.94 177.84 2kk1 h PRO 81 N 9.14 0.46 -5.90 2.79 0.13 -1.89 -3.42 132.00 133.32 2kk1 h PRO 81 Ca -0.27 -0.34 -0.45 0.00 -0.87 0.00 0.00 66.00 64.07 2kk1 h PRO 81 Cb 1.10 0.06 -0.03 0.00 0.13 0.00 0.00 31.00 32.26 2kk1 h PRO 81 CO 1.01 0.96 1.25 -0.65 -0.23 0.00 0.00 178.00 180.34 2kk1 s GLN 82 N -3.82 2.56 0.48 0.86 -0.21 -1.26 -4.84 119.66 113.42 2kk1 s GLN 82 Ca -0.13 0.51 0.16 0.00 0.02 0.00 0.00 55.36 55.91 2kk1 s GLN 82 Cb 0.05 -4.53 1.15 0.00 1.00 0.00 0.00 33.01 30.69 2kk1 s GLN 82 CO 0.80 -2.92 2.04 1.15 -2.12 0.00 0.00 175.29 174.25 2kk1 h THR 83 N 7.02 0.92 -0.05 -0.19 2.02 -1.98 0.87 112.91 121.52 2kk1 h THR 83 Ca -0.19 -0.08 0.01 0.00 0.77 0.00 0.00 66.41 66.92 2kk1 h THR 83 Cb 1.14 0.68 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 2kk1 h THR 83 CO 1.21 0.04 0.00 0.03 0.37 0.00 0.00 175.52 177.17 2kk1 h ARG 84 N 0.23 0.02 -0.59 6.66 2.47 -1.97 0.21 114.38 121.40 2kk1 h ARG 84 Ca 0.17 -0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 58.86 2kk1 h ARG 84 Cb 0.40 -0.00 -0.03 0.00 -1.65 0.00 0.00 29.97 28.69 2kk1 h ARG 84 CO -0.03 0.01 0.24 -0.91 0.56 0.00 0.00 179.97 179.84 2kk1 h ASN 85 N 0.02 0.81 -0.86 7.04 4.21 -1.64 -2.31 115.58 122.85 2kk1 h ASN 85 Ca 0.02 -0.17 -0.03 0.00 1.21 0.00 0.00 56.30 57.34 2kk1 h ASN 85 Cb 0.03 -0.21 -0.04 0.00 -1.12 0.00 0.00 38.32 36.98 2kk1 h ASN 85 CO -0.04 0.76 0.44 0.50 -1.29 0.00 0.00 177.43 177.79 2kk1 h LYS 86 N 0.82 1.22 -0.07 0.81 3.64 -0.57 0.15 116.57 122.57 2kk1 h LYS 86 Ca 0.20 -0.16 -0.04 0.00 -1.27 0.00 0.00 60.65 59.37 2kk1 h LYS 86 Cb 0.19 -0.23 -0.00 0.00 -0.41 0.00 0.00 32.23 31.78 2kk1 h LYS 86 CO -0.02 0.92 -0.11 0.35 -2.27 0.00 0.00 179.45 178.32 2kk1 h PHE 87 N 1.22 0.26 -1.01 1.91 3.57 -0.54 -1.96 116.94 120.39 2kk1 h PHE 87 Ca 0.30 -0.09 0.07 0.00 3.53 0.00 0.00 57.97 61.78 2kk1 h PHE 87 Cb 0.08 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 38.70 2kk1 h PHE 87 CO 0.01 0.70 0.65 0.00 -2.23 0.00 0.00 178.31 177.44 2kk1 h ALA 88 N 0.52 1.40 -0.38 2.41 0.00 -1.26 -1.14 119.26 120.82 2kk1 h ALA 88 Ca 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.90 2kk1 h ALA 88 Cb 0.67 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 2kk1 h ALA 88 CO 0.03 0.44 0.24 0.35 0.00 0.00 0.00 179.25 180.30 2kk1 h PHE 89 N 1.17 0.45 0.21 0.00 3.57 -0.64 -0.61 116.94 121.08 2kk1 h PHE 89 Ca 0.44 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.94 2kk1 h PHE 89 Cb 0.18 -0.15 -0.00 0.00 2.79 0.00 0.00 35.95 38.77 2kk1 h PHE 89 CO -0.00 0.27 -0.13 0.00 -2.23 0.00 0.00 178.31 176.22 2kk1 h ARG 90 N 0.49 -0.32 -0.23 1.11 2.47 -0.52 -1.42 114.38 115.96 2kk1 h ARG 90 Ca 0.14 0.02 -0.06 0.00 -1.26 0.00 0.00 59.98 58.83 2kk1 h ARG 90 Cb -0.03 0.07 -0.01 0.00 -1.65 0.00 0.00 29.97 28.35 2kk1 h ARG 90 CO -0.05 -0.21 -0.10 1.05 0.56 0.00 0.00 179.97 181.22 2kk1 h GLU 91 N -0.33 0.36 -0.35 0.04 4.11 -1.16 -0.59 114.58 116.67 2kk1 h GLU 91 Ca -0.02 -0.09 -0.04 0.00 0.07 0.00 0.00 59.36 59.29 2kk1 h GLU 91 Cb 0.28 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 2kk1 h GLU 91 CO 0.01 0.48 0.08 0.00 0.07 0.00 0.00 179.01 179.65 2kk1 h ALA 92 N 1.55 0.46 -0.50 1.06 0.00 -0.94 -2.45 119.26 118.45 2kk1 h ALA 92 Ca 0.07 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.72 2kk1 h ALA 92 Cb 0.40 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2kk1 h ALA 92 CO 0.02 0.14 0.00 0.28 0.00 0.00 0.00 179.25 179.69 2kk1 h VAL 93 N 0.41 1.25 0.00 0.00 2.07 -0.82 -1.11 116.25 118.04 2kk1 h VAL 93 Ca 0.11 -1.02 -0.01 0.00 0.82 0.00 0.00 66.70 66.59 2kk1 h VAL 93 Cb 0.32 0.86 -0.00 0.00 -1.52 0.00 0.00 31.29 30.94 2kk1 h VAL 93 CO 0.00 0.36 -0.06 0.28 0.02 0.00 0.00 177.57 178.18 2kk1 h SER 94 N 0.78 0.00 0.43 0.57 0.02 -1.00 0.14 113.55 114.50 2kk1 h SER 94 Ca 0.15 0.00 -0.24 0.00 -0.84 0.00 0.00 61.79 60.86 2kk1 h SER 94 Cb 0.46 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.01 2kk1 h SER 94 CO 0.02 0.06 -1.06 0.11 -1.14 0.00 0.00 176.83 174.82 2kk1 h LYS 95 N 0.00 0.37 0.11 3.45 1.57 -0.91 -2.83 116.57 118.33 2kk1 h LYS 95 Ca -0.00 -0.46 -0.01 0.00 -1.87 0.00 0.00 60.65 58.31 2kk1 h LYS 95 Cb 0.10 0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.56 2kk1 h LYS 95 CO 0.01 1.15 -0.05 1.25 -0.57 0.00 0.00 179.45 181.24 2kk1 h LEU 96 N 0.17 -0.13 -1.00 2.94 5.85 0.06 -1.01 115.31 122.19 2kk1 h LEU 96 Ca -0.10 -0.14 -0.05 0.00 0.84 0.00 0.00 57.88 58.43 2kk1 h LEU 96 Cb 1.72 0.03 -0.03 0.00 0.37 0.00 0.00 40.66 42.76 2kk1 h LEU 96 CO 0.18 0.07 0.17 1.05 -0.34 0.00 0.00 178.44 179.57 2kk1 h GLU 97 N -0.32 0.89 -0.16 1.25 4.11 -1.16 0.11 114.58 119.31 2kk1 h GLU 97 Ca -0.02 -0.17 -0.00 0.00 0.07 0.00 0.00 59.36 59.24 2kk1 h GLU 97 Cb 0.26 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 2kk1 h GLU 97 CO 0.03 0.78 0.09 1.25 0.07 0.00 0.00 179.01 181.22 2kk1 h LEU 98 N 0.86 0.19 -0.36 3.06 5.85 -1.38 -0.53 115.31 123.00 2kk1 h LEU 98 Ca 0.19 -0.06 -0.15 0.00 0.84 0.00 0.00 57.88 58.70 2kk1 h LEU 98 Cb 0.27 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 2kk1 h LEU 98 CO -0.01 0.20 -0.35 0.77 -0.34 0.00 0.00 178.44 178.71 2kk1 h SER 99 N 0.17 0.94 -0.79 1.25 4.64 -1.01 -2.72 113.55 116.02 2kk1 h SER 99 Ca 0.06 -0.47 -0.02 0.00 -0.47 0.00 0.00 61.79 60.89 2kk1 h SER 99 Cb 0.04 -0.26 -0.04 0.00 -0.31 0.00 0.00 62.40 61.83 2kk1 h SER 99 CO -0.01 1.21 0.43 -0.07 -0.87 0.00 0.00 176.83 177.52 2kk1 h LEU 100 N 0.68 1.00 -0.43 5.97 3.38 -0.89 -0.19 115.31 124.82 2kk1 h LEU 100 Ca 0.06 -0.10 -0.15 0.00 0.09 0.00 0.00 57.88 57.77 2kk1 h LEU 100 Cb 0.94 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.43 2kk1 h LEU 100 CO 0.09 0.81 -0.35 0.06 0.09 0.00 0.00 178.44 179.14 2kk1 h GLN 101 N 1.10 0.93 -0.04 1.13 3.07 -1.07 -2.59 115.11 117.64 2kk1 h GLN 101 Ca 0.28 -0.47 -0.19 0.00 0.09 0.00 0.00 58.65 58.36 2kk1 h GLN 101 Cb 0.04 0.01 -0.01 0.00 0.08 0.00 0.00 27.48 27.60 2kk1 h GLN 101 CO -0.04 1.13 -0.79 1.05 0.09 0.00 0.00 178.83 180.26 2kk1 h GLU 102 N 0.77 0.35 0.54 0.06 4.11 -1.40 -3.32 114.58 115.69 2kk1 h GLU 102 Ca 0.07 -0.31 -0.03 0.00 0.07 0.00 0.00 59.36 59.16 2kk1 h GLU 102 Cb 0.94 0.07 0.01 0.00 0.50 0.00 0.00 28.75 30.27 2kk1 h GLU 102 CO 0.09 0.97 -0.26 1.25 0.07 0.00 0.00 179.01 181.13 2kk1 h LEU 103 N 0.22 -0.61 -2.25 3.06 5.85 -0.99 -0.70 115.31 119.89 2kk1 h LEU 103 Ca -0.04 -0.05 0.03 0.00 0.84 0.00 0.00 57.88 58.66 2kk1 h LEU 103 Cb 1.38 0.16 -0.00 0.00 0.37 0.00 0.00 40.66 42.57 2kk1 h LEU 103 CO 0.13 -0.30 0.25 0.06 -0.34 0.00 0.00 178.44 178.24 2kk1 h GLN 104 N -0.93 0.00 0.03 1.25 3.07 -1.58 0.38 115.11 117.33 2kk1 h GLN 104 Ca -0.07 0.00 -0.37 0.00 0.09 0.00 0.00 58.65 58.30 2kk1 h GLN 104 Cb 0.62 0.00 -0.06 0.00 0.08 0.00 0.00 27.48 28.13 2kk1 h GLN 104 CO 0.12 0.00 -2.25 1.33 0.09 0.00 0.00 178.83 178.12 2kk1 n VAL 105 N -3.24 1.54 -0.46 1.86 0.24 -1.20 -4.41 118.33 112.66 2kk1 n VAL 105 Ca -0.00 -0.70 0.07 0.00 -2.04 0.00 0.00 64.34 61.67 2kk1 n VAL 105 Cb 0.33 -1.17 0.33 0.00 -1.47 0.00 0.00 33.84 31.86 2kk1 n VAL 105 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 2kk1 n SER 106 N -3.14 4.63 0.43 -1.34 2.88 -0.20 -4.51 113.62 112.38 2kk1 n SER 106 Ca -0.36 -2.63 -0.18 0.00 -1.33 0.00 0.00 58.87 54.37 2kk1 n SER 106 Cb 1.06 -0.61 -0.09 0.00 -0.75 0.00 0.00 64.21 63.82 2kk1 n SER 106 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 2kk1 h SER 107 N 3.38 -1.11 0.00 -3.46 0.02 -0.54 -3.45 113.55 108.39 2kk1 h SER 107 Ca 0.00 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.00 2kk1 h SER 107 Cb 1.56 0.31 0.00 0.00 0.14 0.00 0.00 62.40 64.41 2kk1 h SER 107 CO 0.33 -0.72 0.00 0.00 -1.14 0.00 0.00 176.83 175.31 2kk1 n ALA 108 N -2.66 0.00 0.29 3.77 0.00 -1.26 -4.13 120.51 116.52 2kk1 n ALA 108 Ca -0.14 0.00 0.14 0.00 0.00 0.00 0.00 53.44 53.43 2kk1 n ALA 108 Cb 0.47 0.00 0.73 0.00 0.00 0.00 0.00 19.45 20.65 2kk1 n ALA 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kk1 h ALA 109 N 0.00 1.25 0.00 0.00 0.00 -1.98 -3.45 119.26 115.08 2kk1 h ALA 109 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kk1 h ALA 109 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2kk1 h ALA 109 CO 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 179.25 179.00 2kk1 n ALA 110 N -1.82 0.00 -3.13 0.00 0.00 -1.26 -4.31 120.51 109.98 2kk1 n ALA 110 Ca -0.02 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.24 2kk1 n ALA 110 Cb 0.32 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.71 2kk1 n ALA 110 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kk1 n GLY 111 N 0.00 1.27 2.75 0.00 0.00 -1.26 0.34 105.19 108.28 2kk1 n GLY 111 Ca 0.00 -0.71 -0.19 0.00 0.00 0.00 0.00 46.02 45.12 2kk1 n GLY 111 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2kk1 s VAL 112 N 0.19 0.11 -0.04 1.61 1.01 -1.26 -4.81 120.40 117.22 2kk1 s VAL 112 Ca 0.32 0.22 -0.30 0.00 0.00 0.00 0.00 61.98 62.23 2kk1 s VAL 112 Cb 0.06 -0.28 -0.05 0.00 0.00 0.00 0.00 36.38 36.10 2kk1 s VAL 112 CO -0.15 0.18 1.53 -2.16 0.00 0.00 0.00 175.10 174.50 2kk1 s PRO 113 N 1.67 4.22 0.00 2.72 0.04 -1.26 -2.79 135.00 139.59 2kk1 s PRO 113 Ca -0.01 2.07 0.00 0.00 0.04 0.00 0.00 61.00 63.10 2kk1 s PRO 113 Cb -0.13 -3.79 0.00 0.00 0.04 0.00 0.00 34.50 30.62 2kk1 s PRO 113 CO -0.03 -0.74 0.00 0.41 0.04 0.00 0.00 177.00 176.68 2kk1 n GLY 114 N 3.91 0.48 0.26 0.56 0.00 -1.26 -4.94 105.19 104.20 2kk1 n GLY 114 Ca 0.15 -0.31 -0.03 0.00 0.00 0.00 0.00 46.02 45.83 2kk1 n GLY 114 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kk1 h THR 115 N 0.00 1.24 -3.38 2.61 1.03 -1.95 -3.42 112.91 109.04 2kk1 h THR 115 Ca 0.00 -1.05 -0.53 0.00 -0.01 0.00 0.00 66.41 64.81 2kk1 h THR 115 Cb 0.00 1.11 -0.34 0.00 -1.07 0.00 0.00 68.15 67.85 2kk1 h THR 115 CO 0.00 0.35 -0.82 0.20 -0.01 0.00 0.00 175.52 175.24 2kk1 s ASN 116 N -6.75 1.94 0.60 0.00 0.01 -1.26 -5.02 114.94 104.46 2kk1 s ASN 116 Ca -0.08 -0.32 0.28 0.00 -0.71 0.00 0.00 52.86 52.03 2kk1 s ASN 116 Cb 0.14 -0.88 1.37 0.00 0.41 0.00 0.00 41.25 42.29 2kk1 s ASN 116 CO 0.79 0.02 1.78 -0.65 -1.51 0.00 0.00 177.10 177.53 2kk1 h PRO 117 N 7.11 0.00 -0.98 -0.60 0.11 -2.01 -0.90 132.00 134.73 2kk1 h PRO 117 Ca -0.30 0.00 0.22 0.00 0.11 0.00 0.00 66.00 66.03 2kk1 h PRO 117 Cb 1.18 0.00 -0.09 0.00 0.11 0.00 0.00 31.00 32.21 2kk1 h PRO 117 CO 0.47 0.00 0.63 0.28 -0.21 0.00 0.00 178.00 179.17 2kk1 h VAL 118 N 0.00 0.63 -0.41 3.15 2.07 -1.97 -0.91 116.25 118.81 2kk1 h VAL 118 Ca 0.23 -0.17 0.02 0.00 0.82 0.00 0.00 66.70 67.60 2kk1 h VAL 118 Cb 1.43 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 31.27 2kk1 h VAL 118 CO -0.00 0.09 0.24 -0.07 0.02 0.00 0.00 177.57 177.84 2kk1 h LEU 119 N 0.49 0.38 -1.06 2.57 3.38 -1.56 0.14 115.31 119.64 2kk1 h LEU 119 Ca 0.54 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.48 2kk1 h LEU 119 Cb 1.24 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.88 2kk1 h LEU 119 CO -0.27 0.27 0.23 0.78 0.09 0.00 0.00 178.44 179.55 2kk1 h ASN 120 N 0.48 0.83 -0.55 -0.43 4.21 -1.37 -1.82 115.58 116.92 2kk1 h ASN 120 Ca 0.16 -0.12 -0.09 0.00 1.21 0.00 0.00 56.30 57.47 2kk1 h ASN 120 Cb 0.02 -0.21 -0.02 0.00 -1.12 0.00 0.00 38.32 36.98 2kk1 h ASN 120 CO -0.08 0.75 0.00 0.78 -1.29 0.00 0.00 177.43 177.59 2kk1 h ASN 121 N 0.88 0.95 -0.33 5.81 2.35 -0.76 -2.46 115.58 122.02 2kk1 h ASN 121 Ca 0.21 -0.30 0.05 0.00 -0.55 0.00 0.00 56.30 55.70 2kk1 h ASN 121 Cb 0.19 -0.26 -0.04 0.00 0.05 0.00 0.00 38.32 38.26 2kk1 h ASN 121 CO -0.02 1.02 0.07 -0.07 -1.65 0.00 0.00 177.43 176.78 2kk1 h LEU 122 N 0.85 0.01 -0.38 1.61 3.38 -0.33 -0.68 115.31 119.77 2kk1 h LEU 122 Ca 0.16 0.05 0.08 0.00 0.09 0.00 0.00 57.88 58.26 2kk1 h LEU 122 Cb 0.53 0.07 -0.07 0.00 0.09 0.00 0.00 40.66 41.29 2kk1 h LEU 122 CO 0.03 0.04 -0.07 0.25 0.09 0.00 0.00 178.44 178.78 2kk1 h LEU 123 N 0.18 -0.30 -0.68 1.67 5.85 -1.17 0.14 115.31 121.01 2kk1 h LEU 123 Ca 0.16 0.11 0.01 0.00 0.84 0.00 0.00 57.88 59.00 2kk1 h LEU 123 Cb 0.18 0.21 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 2kk1 h LEU 123 CO -0.21 -0.10 0.44 -1.28 -0.34 0.00 0.00 178.44 176.95 2kk1 h SER 124 N 0.03 0.76 -0.16 1.25 0.87 -1.08 -1.40 113.55 113.81 2kk1 h SER 124 Ca 0.19 -0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.72 2kk1 h SER 124 Cb 0.28 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 62.05 2kk1 h SER 124 CO -0.37 0.54 0.05 0.00 -0.53 0.00 0.00 176.83 176.52 2kk1 h VAL 126 N 0.09 1.06 -0.52 0.00 2.07 -0.61 0.35 116.25 118.69 2kk1 h VAL 126 Ca 0.05 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.40 2kk1 h VAL 126 Cb 0.22 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.46 2kk1 h VAL 126 CO -0.00 0.09 0.33 1.56 0.02 0.00 0.00 177.57 179.57 2kk1 h GLN 127 N 0.52 0.69 0.43 1.57 4.20 -1.19 -0.55 115.11 120.78 2kk1 h GLN 127 Ca 0.16 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.80 2kk1 h GLN 127 Cb -0.01 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.62 2kk1 h GLN 127 CO -0.07 0.48 -0.21 1.49 -0.67 0.00 0.00 178.83 179.85 2kk1 h GLU 128 N 0.70 -0.56 -0.10 1.46 4.57 -0.66 -0.43 114.58 119.56 2kk1 h GLU 128 Ca 0.19 0.04 0.04 0.00 -1.18 0.00 0.00 59.36 58.45 2kk1 h GLU 128 Cb -0.05 0.13 -0.05 0.00 -0.16 0.00 0.00 28.75 28.62 2kk1 h GLU 128 CO -0.04 -0.37 -0.18 0.82 -1.18 0.00 0.00 179.01 178.06 2kk1 h ILE 129 N -0.58 0.55 -0.38 2.32 2.04 -0.88 -2.19 117.51 118.38 2kk1 h ILE 129 Ca -0.06 0.00 0.06 0.00 1.00 0.00 0.00 64.86 65.86 2kk1 h ILE 129 Cb 0.45 0.55 -0.05 0.00 -0.74 0.00 0.00 36.82 37.02 2kk1 h ILE 129 CO 0.09 0.00 0.06 0.28 0.00 0.00 0.00 178.15 178.58 2kk1 h SER 130 N -0.24 -0.03 -0.49 1.72 0.02 -1.02 -1.28 113.55 112.23 2kk1 h SER 130 Ca 0.09 0.07 0.07 0.00 -0.84 0.00 0.00 61.79 61.17 2kk1 h SER 130 Cb 0.37 0.10 -0.06 0.00 0.14 0.00 0.00 62.40 62.95 2kk1 h SER 130 CO -0.24 0.02 0.18 -0.78 -1.14 0.00 0.00 176.83 174.87 2kk1 h ASP 131 N 0.18 0.18 -0.46 3.07 1.82 -0.80 0.10 116.42 120.51 2kk1 h ASP 131 Ca 0.18 0.06 0.02 0.00 -0.39 0.00 0.00 57.03 56.90 2kk1 h ASP 131 Cb 0.23 0.04 -0.03 0.00 0.68 0.00 0.00 39.33 40.25 2kk1 h ASP 131 CO -0.26 0.13 0.28 0.58 -1.61 0.00 0.00 179.24 178.36 2kk1 h VAL 132 N 0.35 1.06 0.00 2.25 2.07 -0.91 -2.35 116.25 118.72 2kk1 h VAL 132 Ca 0.23 -0.19 -0.03 0.00 0.82 0.00 0.00 66.70 67.53 2kk1 h VAL 132 Cb 0.24 0.45 -0.00 0.00 -1.52 0.00 0.00 31.29 30.46 2kk1 h VAL 132 CO -0.24 0.10 -0.15 0.58 0.02 0.00 0.00 177.57 177.88 2kk1 h VAL 133 N 0.56 1.06 0.00 2.57 2.07 -0.29 -1.12 116.25 121.11 2kk1 h VAL 133 Ca 0.18 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 67.17 2kk1 h VAL 133 Cb -0.00 1.29 0.00 0.00 -1.52 0.00 0.00 31.29 31.06 2kk1 h VAL 133 CO -0.07 0.15 0.00 0.00 0.02 0.00 0.00 177.57 177.67 2kk1 n GLN 134 N -4.29 0.14 0.00 1.57 6.02 -0.07 -4.98 117.38 115.77 2kk1 n GLN 134 Ca -0.02 0.18 0.12 0.00 -0.01 0.00 0.00 57.00 57.26 2kk1 n GLN 134 Cb 0.22 -1.50 0.14 0.00 1.02 0.00 0.00 30.24 30.13 2kk1 n GLN 134 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59