#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 2.89 -0.50 3.03 0.00 -1.26 -5.04 107.32 106.45 2kk1 s GLY 2 Ca 0.00 -3.74 -0.14 0.00 0.00 0.00 0.00 44.72 40.84 2kk1 s GLY 2 CO 0.00 1.10 0.42 0.30 0.00 0.00 0.00 173.10 174.92 2kk1 s HIS 3 N -1.21 3.29 -0.61 1.90 0.09 -1.26 -5.02 115.29 112.47 2kk1 s HIS 3 Ca 0.24 -1.32 0.01 0.00 -0.00 0.00 0.00 55.06 53.99 2kk1 s HIS 3 Cb -0.09 -3.50 0.15 0.00 -0.00 0.00 0.00 32.58 29.15 2kk1 s HIS 3 CO -0.13 -0.94 0.39 -1.01 -0.00 0.00 0.00 174.74 173.06 2kk1 s HIS 4 N 1.55 3.35 0.00 1.40 4.02 -1.26 -5.04 115.29 119.31 2kk1 s HIS 4 Ca 0.04 -3.00 -0.08 0.00 1.02 0.00 0.00 55.06 53.04 2kk1 s HIS 4 Cb -0.27 -2.99 0.00 0.00 -1.02 0.00 0.00 32.58 28.30 2kk1 s HIS 4 CO 0.03 -0.76 0.15 -1.01 1.02 0.00 0.00 174.74 174.17 2kk1 s HIS 5 N -0.40 0.02 -1.07 1.40 0.09 -1.26 -5.10 115.29 108.97 2kk1 s HIS 5 Ca 0.18 -0.09 -0.07 0.00 -0.00 0.00 0.00 55.06 55.09 2kk1 s HIS 5 Cb -0.20 -0.03 0.28 0.00 -0.00 0.00 0.00 32.58 32.62 2kk1 s HIS 5 CO -0.04 -0.29 1.17 0.72 -0.00 0.00 0.00 174.74 176.30 2kk1 n HIS 6 N 1.47 4.35 -3.70 1.40 -0.00 -1.26 -4.94 115.22 112.54 2kk1 n HIS 6 Ca -0.22 -3.60 -0.30 0.00 -0.00 0.00 0.00 57.72 53.60 2kk1 n HIS 6 Cb 0.56 -1.50 -0.14 0.00 -0.00 0.00 0.00 29.99 28.90 2kk1 n HIS 6 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kk1 s HIS 7 N -1.73 1.72 -0.46 4.41 -0.00 -1.26 -5.07 115.29 112.89 2kk1 s HIS 7 Ca 0.31 -1.99 -0.27 0.00 -0.00 0.00 0.00 55.06 53.12 2kk1 s HIS 7 Cb -0.05 -1.71 -0.05 0.00 -0.00 0.00 0.00 32.58 30.77 2kk1 s HIS 7 CO -0.03 -0.84 2.22 -1.58 -0.00 0.00 0.00 174.74 174.51 2kk1 s HIS 8 N 1.10 1.27 -0.71 0.38 5.65 -1.26 -4.75 115.29 116.96 2kk1 s HIS 8 Ca 0.13 1.18 -0.06 0.00 0.25 0.00 0.00 55.06 56.56 2kk1 s HIS 8 Cb -0.21 -3.78 -0.24 0.00 -1.18 0.00 0.00 32.58 27.17 2kk1 s HIS 8 CO -0.13 -2.76 1.70 0.43 -0.65 0.00 0.00 174.74 173.33 2kk1 n SER 9 N 14.18 -1.39 -4.33 9.88 7.64 -1.26 -4.83 113.62 133.51 2kk1 n SER 9 Ca 0.31 -0.63 -0.46 0.00 1.01 0.00 0.00 58.87 59.10 2kk1 n SER 9 Cb 0.52 -0.48 -0.04 0.00 -1.01 0.00 0.00 64.21 63.20 2kk1 n SER 9 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 2kk1 s HIS 10 N 0.00 3.39 0.76 1.43 5.04 -1.26 -5.07 115.29 119.58 2kk1 s HIS 10 Ca 0.94 -1.50 -0.11 0.00 -1.54 0.00 0.00 55.06 52.85 2kk1 s HIS 10 Cb -0.60 -3.85 0.04 0.00 0.04 0.00 0.00 32.58 28.21 2kk1 s HIS 10 CO 0.41 -1.06 1.08 -1.64 -2.34 0.00 0.00 174.74 171.18 2kk1 s MET 11 N 1.28 2.42 0.03 2.88 1.00 -1.26 -4.93 119.30 120.71 2kk1 s MET 11 Ca 0.10 1.01 -0.33 0.00 0.00 0.00 0.00 55.69 56.48 2kk1 s MET 11 Cb -0.21 -1.93 -0.11 0.00 0.00 0.00 0.00 34.83 32.58 2kk1 s MET 11 CO -0.01 -1.48 1.85 0.00 0.00 0.00 0.00 175.02 175.37 2kk1 n ALA 12 N -3.39 1.42 -0.81 3.03 0.00 -1.26 -1.34 120.51 118.15 2kk1 n ALA 12 Ca 0.08 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.82 2kk1 n ALA 12 Cb 0.54 -2.54 0.00 0.00 0.00 0.00 0.00 19.45 17.45 2kk1 n ALA 12 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kk1 n ASN 13 N 6.10 -1.94 -3.83 0.00 3.02 -1.26 -4.90 115.26 112.44 2kk1 n ASN 13 Ca 0.20 0.00 -0.42 0.00 -0.03 0.00 0.00 54.58 54.33 2kk1 n ASN 13 Cb 0.34 -1.88 0.00 0.00 -0.61 0.00 0.00 39.78 37.63 2kk1 n ASN 13 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kk1 n GLY 14 N -1.40 4.85 3.66 7.41 0.00 -0.45 -4.90 105.19 114.36 2kk1 n GLY 14 Ca 0.00 -2.13 -0.04 0.00 0.00 0.00 0.00 46.02 43.86 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 0.02 -1.85 0.12 4.61 0.00 -1.26 -4.48 121.76 118.93 2kk1 s ALA 15 Ca 0.41 0.55 -0.30 0.00 0.00 0.00 0.00 51.96 52.62 2kk1 s ALA 15 Cb 0.10 0.47 -0.06 0.00 0.00 0.00 0.00 23.12 23.64 2kk1 s ALA 15 CO 0.00 -0.93 0.97 0.00 0.00 0.00 0.00 175.76 175.79 2kk1 s ALA 16 N -3.00 3.26 0.00 0.00 0.00 -1.26 -3.84 121.76 116.91 2kk1 s ALA 16 Ca 0.11 0.59 0.00 0.00 0.00 0.00 0.00 51.96 52.66 2kk1 s ALA 16 Cb 0.00 -3.28 0.00 0.00 0.00 0.00 0.00 23.12 19.84 2kk1 s ALA 16 CO -0.02 -0.03 0.00 0.41 0.00 0.00 0.00 175.76 176.12 2kk1 n GLY 17 N 2.20 0.95 0.15 0.00 0.00 -1.26 -4.94 105.19 102.29 2kk1 n GLY 17 Ca 0.02 -0.51 -0.08 0.00 0.00 0.00 0.00 46.02 45.46 2kk1 n GLY 17 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 2kk1 h THR 18 N 0.00 1.00 0.00 2.61 2.02 -1.91 0.73 112.91 117.37 2kk1 h THR 18 Ca 0.00 -0.13 -0.05 0.00 0.77 0.00 0.00 66.41 67.00 2kk1 h THR 18 Cb 0.76 0.60 -0.01 0.00 -1.74 0.00 0.00 68.15 67.76 2kk1 h THR 18 CO 0.00 0.07 -0.26 0.07 0.37 0.00 0.00 175.52 175.77 2kk1 h LYS 19 N 0.37 0.00 -0.37 6.66 2.10 -1.94 -2.22 116.57 121.16 2kk1 h LYS 19 Ca 0.14 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.79 2kk1 h LYS 19 Cb 0.04 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.37 2kk1 h LYS 19 CO -0.09 0.26 0.00 0.28 -2.00 0.00 0.00 179.45 177.90 2kk1 n VAL 20 N -4.17 0.68 0.17 0.07 0.31 -1.07 -4.58 118.33 109.74 2kk1 n VAL 20 Ca -0.02 -0.84 0.08 0.00 -0.01 0.00 0.00 64.34 63.55 2kk1 n VAL 20 Cb 0.31 0.77 0.59 0.00 -0.91 0.00 0.00 33.84 34.60 2kk1 n VAL 20 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kk1 h ALA 21 N 3.15 1.97 -0.01 3.52 0.00 -0.20 -1.16 119.26 126.53 2kk1 h ALA 21 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2kk1 h ALA 21 Cb 0.81 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.56 2kk1 h ALA 21 CO 0.00 0.01 -0.03 1.28 0.00 0.00 0.00 179.25 180.51 2kk1 n LEU 22 N -4.51 1.49 -1.75 0.00 4.77 -1.26 -4.93 117.00 110.81 2kk1 n LEU 22 Ca -0.00 -0.49 -0.20 0.00 -0.03 0.00 0.00 56.01 55.29 2kk1 n LEU 22 Cb 0.13 -0.01 -0.07 0.00 -2.33 0.00 0.00 43.42 41.14 2kk1 n LEU 22 CO 0.34 0.25 -0.20 -1.14 -1.33 0.00 0.00 177.39 175.31 2kk1 n ARG 23 N 0.12 -1.50 0.10 3.23 0.63 -0.44 -4.84 116.66 113.96 2kk1 n ARG 23 Ca 0.18 1.13 0.12 0.00 -0.92 0.00 0.00 57.85 58.35 2kk1 n ARG 23 Cb 0.36 -5.55 0.05 0.00 0.45 0.00 0.00 32.46 27.77 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 0.00 0.00 -5.37 -0.14 1.79 -1.88 -3.44 116.57 107.53 2kk1 h LYS 24 Ca -0.42 0.00 -0.65 0.00 -2.18 0.00 0.00 60.65 57.40 2kk1 h LYS 24 Cb 1.30 0.00 -0.15 0.00 -1.58 0.00 0.00 32.23 31.80 2kk1 h LYS 24 CO 0.59 0.00 0.09 0.95 -1.08 0.00 0.00 179.45 180.00 2kk1 s THR 25 N -3.31 4.86 0.09 -0.16 -4.23 -1.26 -5.06 115.64 106.57 2kk1 s THR 25 Ca 0.02 0.15 0.02 0.00 -1.18 0.00 0.00 61.69 60.69 2kk1 s THR 25 Cb 0.10 -4.16 -0.04 0.00 1.34 0.00 0.00 72.50 69.74 2kk1 s THR 25 CO 0.77 -0.53 0.16 -0.54 -0.54 0.00 0.00 174.62 173.94 2kk1 s LYS 26 N 2.73 3.17 0.00 3.99 1.02 -1.26 -5.04 119.74 124.34 2kk1 s LYS 26 Ca 0.22 -0.59 0.00 0.00 0.02 0.00 0.00 55.97 55.61 2kk1 s LYS 26 Cb -0.14 -2.87 0.00 0.00 -0.52 0.00 0.00 37.83 34.29 2kk1 s LYS 26 CO 0.18 0.57 0.00 0.00 -0.92 0.00 0.00 175.35 175.18 2kk1 n GLN 27 N 0.22 0.00 -4.01 1.68 10.64 -1.26 -5.11 117.38 119.53 2kk1 n GLN 27 Ca -0.07 0.00 -0.09 0.00 -1.83 0.00 0.00 57.00 55.01 2kk1 n GLN 27 Cb 0.52 -0.05 -0.11 0.00 -0.86 0.00 0.00 30.24 29.74 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 -3.80 0.25 0.41 2.61 0.00 -1.26 -5.05 121.76 114.92 2kk1 s ALA 28 Ca 0.00 -0.75 0.21 0.00 0.00 0.00 0.00 51.96 51.43 2kk1 s ALA 28 Cb 0.00 0.17 1.19 0.00 0.00 0.00 0.00 23.12 24.48 2kk1 s ALA 28 CO 0.00 -0.20 1.73 0.00 0.00 0.00 0.00 175.76 177.29 2kk1 h ALA 29 N 4.29 2.36 -0.10 0.00 0.00 -2.00 -0.08 119.26 123.73 2kk1 h ALA 29 Ca -0.33 0.08 0.03 0.00 0.00 0.00 0.00 54.91 54.69 2kk1 h ALA 29 Cb 1.19 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.06 2kk1 h ALA 29 CO 0.47 -0.83 0.26 0.93 0.00 0.00 0.00 179.25 180.08 2kk1 h GLU 30 N 0.31 0.00 0.00 0.00 4.39 -2.04 -2.54 114.58 114.69 2kk1 h GLU 30 Ca 0.66 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.36 2kk1 h GLU 30 Cb 1.80 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.45 2kk1 h GLU 30 CO -0.34 0.00 0.00 1.17 -1.16 0.00 0.00 179.01 178.68 2kk1 n LYS 31 N -3.25 0.35 -2.89 2.33 4.81 -0.14 -4.96 118.16 114.42 2kk1 n LYS 31 Ca -0.00 -0.50 -0.44 0.00 -0.87 0.00 0.00 58.31 56.50 2kk1 n LYS 31 Cb 0.35 -0.62 -0.02 0.00 0.02 0.00 0.00 35.03 34.75 2kk1 n LYS 31 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 2kk1 s ILE 32 N -0.15 4.70 0.31 3.15 1.01 -0.64 -4.87 121.20 124.71 2kk1 s ILE 32 Ca 0.00 -1.69 0.05 0.00 0.00 0.00 0.00 60.65 59.01 2kk1 s ILE 32 Cb 0.00 -4.83 0.30 0.00 0.01 0.00 0.00 42.46 37.94 2kk1 s ILE 32 CO 0.00 -1.57 1.82 -1.28 0.00 0.00 0.00 174.94 173.91 2kk1 h SER 33 N 8.62 0.81 -0.97 3.58 0.87 -1.91 -2.06 113.55 122.48 2kk1 h SER 33 Ca 0.19 0.06 0.29 0.00 -1.23 0.00 0.00 61.79 61.11 2kk1 h SER 33 Cb 1.00 -0.09 -0.14 0.00 -0.44 0.00 0.00 62.40 62.72 2kk1 h SER 33 CO 1.16 0.38 0.48 0.00 -0.53 0.00 0.00 176.83 178.32 2kk1 h ALA 34 N 1.59 1.76 0.07 6.23 0.00 -1.89 0.39 119.26 127.40 2kk1 h ALA 34 Ca 0.51 0.19 -0.25 0.00 0.00 0.00 0.00 54.91 55.37 2kk1 h ALA 34 Cb 0.70 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.67 2kk1 h ALA 34 CO -0.29 -0.51 -1.10 0.22 0.00 0.00 0.00 179.25 177.57 2kk1 h ASP 35 N 0.32 0.38 0.62 0.00 3.58 -1.70 -3.30 116.42 116.31 2kk1 h ASP 35 Ca 0.68 -0.37 -0.11 0.00 0.42 0.00 0.00 57.03 57.64 2kk1 h ASP 35 Cb 1.47 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 42.39 2kk1 h ASP 35 CO -0.61 1.24 -0.54 0.50 -2.88 0.00 0.00 179.24 176.96 2kk1 h LYS 36 N 0.10 0.00 -6.32 0.28 3.11 -0.27 -3.45 116.57 110.03 2kk1 h LYS 36 Ca -0.10 0.00 -0.62 0.00 -2.81 0.00 0.00 60.65 57.12 2kk1 h LYS 36 Cb 1.80 0.00 0.03 0.00 -1.00 0.00 0.00 32.23 33.06 2kk1 h LYS 36 CO 0.18 0.54 0.99 -0.89 -2.81 0.00 0.00 179.45 177.45 2kk1 n ILE 37 N -3.80 0.40 -3.88 2.00 2.08 0.74 -4.97 119.36 111.93 2kk1 n ILE 37 Ca -0.01 -0.07 -0.29 0.00 0.56 0.00 0.00 62.75 62.94 2kk1 n ILE 37 Cb 0.56 -1.70 -0.04 0.00 -0.75 0.00 0.00 39.64 37.72 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 3.16 6.37 0.13 4.38 0.01 -1.26 -4.99 113.70 121.49 2kk1 s SER 38 Ca 0.90 0.28 -0.30 0.00 1.31 0.00 0.00 55.95 58.14 2kk1 s SER 38 Cb -0.73 -1.96 -0.08 0.00 0.21 0.00 0.00 66.02 63.46 2kk1 s SER 38 CO 0.49 0.10 1.58 0.50 0.41 0.00 0.00 173.24 176.32 2kk1 h LYS 39 N 2.65 -0.52 -0.23 12.44 3.11 -1.97 -1.27 116.57 130.78 2kk1 h LYS 39 Ca -0.46 0.04 -0.09 0.00 -2.81 0.00 0.00 60.65 57.32 2kk1 h LYS 39 Cb 1.17 0.12 -0.01 0.00 -1.00 0.00 0.00 32.23 32.51 2kk1 h LYS 39 CO 0.73 -0.35 -0.26 1.05 -2.81 0.00 0.00 179.45 177.81 2kk1 h GLU 40 N -0.54 0.43 -0.78 1.90 4.11 -1.96 -2.67 114.58 115.07 2kk1 h GLU 40 Ca 0.06 -0.16 0.02 0.00 0.07 0.00 0.00 59.36 59.35 2kk1 h GLU 40 Cb 0.65 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.83 2kk1 h GLU 40 CO -0.38 0.66 0.51 0.00 0.07 0.00 0.00 179.01 179.87 2kk1 h ALA 41 N 1.34 1.01 -0.56 1.06 0.00 -1.84 0.21 119.26 120.48 2kk1 h ALA 41 Ca 0.06 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 2kk1 h ALA 41 Cb 0.66 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 2kk1 h ALA 41 CO 0.05 0.35 0.22 1.25 0.00 0.00 0.00 179.25 181.12 2kk1 h LEU 42 N 1.01 0.77 -0.41 0.00 6.46 -1.04 -2.63 115.31 119.46 2kk1 h LEU 42 Ca 0.30 -0.17 0.02 0.00 -0.12 0.00 0.00 57.88 57.91 2kk1 h LEU 42 Cb -0.05 -0.20 -0.03 0.00 -0.73 0.00 0.00 40.66 39.66 2kk1 h LEU 42 CO -0.09 0.73 0.24 -0.07 -0.62 0.00 0.00 178.44 178.63 2kk1 h LEU 43 N 0.76 0.39 -1.31 2.25 3.38 -1.02 -2.01 115.31 117.75 2kk1 h LEU 43 Ca 0.19 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.20 2kk1 h LEU 43 Cb 0.20 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 2kk1 h LEU 43 CO -0.02 0.28 0.49 -0.33 0.09 0.00 0.00 178.44 178.96 2kk1 h GLU 44 N 0.49 0.86 -0.23 1.13 4.39 -0.85 0.51 114.58 120.88 2kk1 h GLU 44 Ca 0.16 -0.05 -0.04 0.00 0.34 0.00 0.00 59.36 59.77 2kk1 h GLU 44 Cb 0.01 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 28.46 2kk1 h GLU 44 CO -0.08 0.57 -0.01 0.00 -1.16 0.00 0.00 179.01 178.33 2kk1 h ALA 46 N 0.79 1.11 -0.84 0.00 0.00 -0.87 -3.11 119.26 116.34 2kk1 h ALA 46 Ca 0.06 -0.44 0.09 0.00 0.00 0.00 0.00 54.91 54.62 2kk1 h ALA 46 Cb 0.43 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.08 2kk1 h ALA 46 CO 0.01 0.60 0.49 0.22 0.00 0.00 0.00 179.25 180.58 2kk1 h ASP 47 N 0.00 0.72 -0.96 0.00 3.58 0.14 -0.97 116.42 118.93 2kk1 h ASP 47 Ca -0.00 0.04 0.00 0.00 0.42 0.00 0.00 57.03 57.49 2kk1 h ASP 47 Cb 0.90 -0.10 -0.05 0.00 1.72 0.00 0.00 39.33 41.80 2kk1 h ASP 47 CO 0.06 0.43 0.62 -0.07 -2.88 0.00 0.00 179.24 177.39 2kk1 h LEU 48 N 0.84 1.13 -0.45 2.28 3.38 -1.45 -2.84 115.31 118.20 2kk1 h LEU 48 Ca 0.39 -0.05 -0.06 0.00 0.09 0.00 0.00 57.88 58.26 2kk1 h LEU 48 Cb 0.32 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 2kk1 h LEU 48 CO -0.23 0.84 0.05 -0.07 0.09 0.00 0.00 178.44 179.12 2kk1 h LEU 49 N 1.32 0.74 -0.48 1.67 4.07 -1.28 0.19 115.31 121.53 2kk1 h LEU 49 Ca 0.35 -0.28 0.06 0.00 0.08 0.00 0.00 57.88 58.09 2kk1 h LEU 49 Cb -0.11 -0.20 -0.05 0.00 1.08 0.00 0.00 40.66 41.38 2kk1 h LEU 49 CO -0.07 0.83 0.19 0.77 -1.08 0.00 0.00 178.44 179.08 2kk1 h SER 50 N 0.62 0.22 -0.22 -0.43 4.64 -1.22 0.13 113.55 117.29 2kk1 h SER 50 Ca 0.13 0.05 -0.04 0.00 -0.47 0.00 0.00 61.79 61.46 2kk1 h SER 50 Cb 0.42 0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.53 2kk1 h SER 50 CO 0.01 0.16 -0.03 0.28 -0.87 0.00 0.00 176.83 176.38 2kk1 h SER 51 N 0.38 0.41 0.31 4.97 0.02 -1.38 -3.21 113.55 115.06 2kk1 h SER 51 Ca 0.23 -0.35 -0.02 0.00 -0.84 0.00 0.00 61.79 60.81 2kk1 h SER 51 Cb 0.21 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 2kk1 h SER 51 CO -0.21 0.66 -0.10 0.00 -1.14 0.00 0.00 176.83 176.04 2kk1 h ALA 52 N 0.77 1.31 -0.01 3.77 0.00 -0.14 -0.41 119.26 124.55 2kk1 h ALA 52 Ca 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2kk1 h ALA 52 Cb 0.47 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.24 2kk1 h ALA 52 CO 0.02 0.12 -0.09 1.28 0.00 0.00 0.00 179.25 180.58 2kk1 n LEU 53 N -3.66 1.00 -0.08 0.00 4.77 -0.01 -4.09 117.00 114.93 2kk1 n LEU 53 Ca -0.02 -0.28 -0.15 0.00 -0.03 0.00 0.00 56.01 55.53 2kk1 n LEU 53 Cb 0.21 -0.07 -0.06 0.00 -2.33 0.00 0.00 43.42 41.17 2kk1 n LEU 53 CO 0.29 0.17 -1.03 0.35 -1.33 0.00 0.00 177.39 175.84 2kk1 n THR 54 N -0.40 0.88 -2.02 -5.08 -2.24 -0.50 -4.44 114.28 100.48 2kk1 n THR 54 Ca 0.17 -0.27 -0.30 0.00 -2.27 0.00 0.00 64.05 61.38 2kk1 n THR 54 Cb 0.31 -1.47 0.01 0.00 -2.10 0.00 0.00 70.33 67.08 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 -2.30 3.52 -0.05 -0.78 -1.05 -0.28 -4.89 118.70 112.87 2kk1 s GLU 55 Ca -0.22 0.61 -0.30 0.00 -0.15 0.00 0.00 54.97 54.92 2kk1 s GLU 55 Cb 0.07 -2.13 -0.05 0.00 -0.44 0.00 0.00 34.13 31.58 2kk1 s GLU 55 CO 0.31 -0.54 1.46 -2.14 0.95 0.00 0.00 175.26 175.31 2kk1 s PRO 56 N -5.11 4.24 0.06 -4.83 0.02 -1.26 -4.64 135.00 123.47 2kk1 s PRO 56 Ca 0.54 1.99 -0.04 0.00 0.02 0.00 0.00 61.00 63.51 2kk1 s PRO 56 Cb -0.11 -3.74 -0.02 0.00 0.02 0.00 0.00 34.50 30.64 2kk1 s PRO 56 CO 0.52 -0.69 0.06 0.14 -0.33 0.00 0.00 177.00 176.69 2kk1 s VAL 57 N 3.15 0.18 0.48 3.83 -7.23 -1.26 -5.01 120.40 114.54 2kk1 s VAL 57 Ca 0.65 -1.49 -0.21 0.00 -1.81 0.00 0.00 61.98 59.12 2kk1 s VAL 57 Cb -0.30 -1.34 -0.08 0.00 0.56 0.00 0.00 36.38 35.22 2kk1 s VAL 57 CO 0.25 -0.82 1.10 -2.84 -0.31 0.00 0.00 175.10 172.48 2kk1 s PRO 58 N -3.65 3.73 0.38 4.82 0.02 -1.26 -4.12 135.00 134.92 2kk1 s PRO 58 Ca 0.04 1.56 0.07 0.00 0.02 0.00 0.00 61.00 62.69 2kk1 s PRO 58 Cb 0.05 -2.22 0.81 0.00 0.02 0.00 0.00 34.50 33.16 2kk1 s PRO 58 CO -0.09 -0.52 1.98 -0.97 -0.33 0.00 0.00 177.00 177.07 2kk1 h ASN 59 N 1.74 0.58 -0.05 2.53 -0.00 -1.18 -2.40 115.58 116.80 2kk1 h ASN 59 Ca -0.49 0.00 -0.00 0.00 -0.00 0.00 0.00 56.30 55.81 2kk1 h ASN 59 Cb 1.24 -0.12 -0.00 0.00 -0.00 0.00 0.00 38.32 39.43 2kk1 h ASN 59 CO 0.59 0.38 0.03 -1.28 -0.00 0.00 0.00 177.43 177.15 2kk1 h SER 60 N 0.66 0.06 -0.45 1.15 0.87 -1.93 -2.32 113.55 111.59 2kk1 h SER 60 Ca 0.27 -0.08 0.08 0.00 -1.23 0.00 0.00 61.79 60.83 2kk1 h SER 60 Cb 0.24 -0.02 -0.07 0.00 -0.44 0.00 0.00 62.40 62.12 2kk1 h SER 60 CO -0.08 0.12 0.06 -0.61 -0.53 0.00 0.00 176.83 175.79 2kk1 h GLN 61 N -0.00 0.18 0.04 2.24 4.15 -1.83 -0.68 115.11 119.20 2kk1 h GLN 61 Ca 0.02 -0.01 0.03 0.00 0.77 0.00 0.00 58.65 59.45 2kk1 h GLN 61 Cb 0.07 -0.04 -0.04 0.00 0.21 0.00 0.00 27.48 27.68 2kk1 h GLN 61 CO -0.00 0.12 -0.29 -0.07 -1.93 0.00 0.00 178.83 176.66 2kk1 h LEU 62 N 0.19 -0.84 -0.32 -2.39 3.38 -1.24 0.18 115.31 114.26 2kk1 h LEU 62 Ca 0.23 0.11 -0.05 0.00 0.09 0.00 0.00 57.88 58.26 2kk1 h LEU 62 Cb 0.30 0.33 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 2kk1 h LEU 62 CO -0.32 -0.36 0.01 0.58 0.09 0.00 0.00 178.44 178.44 2kk1 h VAL 63 N -0.46 1.25 -0.17 1.22 2.07 -1.20 -1.16 116.25 117.80 2kk1 h VAL 63 Ca 0.05 -0.92 -0.11 0.00 0.82 0.00 0.00 66.70 66.54 2kk1 h VAL 63 Cb 0.52 1.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.52 2kk1 h VAL 63 CO -0.22 0.30 -0.34 -0.78 0.02 0.00 0.00 177.57 176.56 2kk1 h ASP 64 N 0.36 0.60 -0.14 0.57 3.58 -1.04 -1.68 116.42 118.66 2kk1 h ASP 64 Ca 0.09 -0.55 -0.01 0.00 0.42 0.00 0.00 57.03 56.98 2kk1 h ASP 64 Cb 0.42 -0.17 -0.01 0.00 1.72 0.00 0.00 39.33 41.28 2kk1 h ASP 64 CO 0.01 1.03 0.06 0.74 -2.88 0.00 0.00 179.24 178.20 2kk1 h THR 65 N 0.18 1.10 0.00 2.25 2.02 -0.69 -0.56 112.91 117.21 2kk1 h THR 65 Ca 0.01 -0.32 -0.08 0.00 0.77 0.00 0.00 66.41 66.79 2kk1 h THR 65 Cb 0.93 0.89 -0.01 0.00 -1.74 0.00 0.00 68.15 68.21 2kk1 h THR 65 CO 0.07 0.12 -0.38 1.23 0.37 0.00 0.00 175.52 176.93 2kk1 h GLY 66 N 0.44 0.00 0.53 2.16 0.00 -0.96 -3.22 103.07 102.03 2kk1 h GLY 66 Ca 0.07 0.00 0.08 0.00 0.00 0.00 0.00 47.33 47.48 2kk1 h GLY 66 CO -0.00 0.00 0.28 0.45 0.00 0.00 0.00 176.54 177.27 2kk1 h HIS 67 N 0.00 0.51 0.00 5.60 -0.00 -0.13 -1.02 115.15 120.11 2kk1 h HIS 67 Ca -0.00 0.03 -0.05 0.00 -0.00 0.00 0.00 60.37 60.34 2kk1 h HIS 67 Cb 0.68 -0.14 -0.01 0.00 -0.00 0.00 0.00 27.41 27.95 2kk1 h HIS 67 CO 0.00 0.19 -0.25 -0.56 -0.00 0.00 0.00 177.93 177.31 2kk1 h GLN 68 N 0.51 0.00 -0.50 2.45 3.07 -1.59 -1.10 115.11 117.94 2kk1 h GLN 68 Ca 0.29 0.00 -0.03 0.00 0.09 0.00 0.00 58.65 59.00 2kk1 h GLN 68 Cb 0.29 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.83 2kk1 h GLN 68 CO -0.24 0.25 0.18 -0.07 0.09 0.00 0.00 178.83 179.04 2kk1 h LEU 69 N 0.00 0.71 -1.14 0.06 -0.00 -1.29 -0.09 115.31 113.56 2kk1 h LEU 69 Ca -0.00 -0.19 -0.04 0.00 -0.00 0.00 0.00 57.88 57.65 2kk1 h LEU 69 Cb 0.48 -0.18 -0.02 0.00 -0.00 0.00 0.00 40.66 40.93 2kk1 h LEU 69 CO 0.03 0.70 0.14 -0.07 -0.00 0.00 0.00 178.44 179.24 2kk1 h LEU 70 N 0.67 0.69 0.54 1.67 -0.00 -0.74 0.18 115.31 118.32 2kk1 h LEU 70 Ca 0.17 -0.11 -0.03 0.00 -0.00 0.00 0.00 57.88 57.91 2kk1 h LEU 70 Cb 0.23 -0.18 0.01 0.00 -0.00 0.00 0.00 40.66 40.72 2kk1 h LEU 70 CO -0.01 0.67 -0.26 -0.78 -0.00 0.00 0.00 178.44 178.06 2kk1 h ASP 71 N 0.72 -0.62 -0.33 -0.43 1.82 -0.84 0.10 116.42 116.85 2kk1 h ASP 71 Ca 0.16 -0.03 0.04 0.00 -0.39 0.00 0.00 57.03 56.82 2kk1 h ASP 71 Cb 0.24 0.16 -0.04 0.00 0.68 0.00 0.00 39.33 40.38 2kk1 h ASP 71 CO -0.01 -0.36 0.11 1.88 -1.61 0.00 0.00 179.24 179.26 2kk1 h TYR 72 N -0.85 0.19 -0.10 0.28 -1.99 -0.93 -2.89 116.97 110.67 2kk1 h TYR 72 Ca -0.07 0.02 -0.01 0.00 2.00 0.00 0.00 58.73 60.66 2kk1 h TYR 72 Cb 0.61 -0.04 -0.00 0.00 2.00 0.00 0.00 36.73 39.29 2kk1 h TYR 72 CO -0.01 0.08 0.03 0.00 -0.00 0.00 0.00 178.16 178.25 2kk1 h SER 74 N -0.04 0.73 0.00 0.00 0.87 -0.75 -0.73 113.55 113.63 2kk1 h SER 74 Ca 0.03 0.02 -0.09 0.00 -1.23 0.00 0.00 61.79 60.52 2kk1 h SER 74 Cb 0.25 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.07 2kk1 h SER 74 CO 0.00 0.43 -0.52 1.23 -0.53 0.00 0.00 176.83 177.44 2kk1 h GLY 75 N 0.80 0.00 2.00 5.77 0.00 -1.43 -3.39 103.07 106.82 2kk1 h GLY 75 Ca 0.39 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.69 2kk1 h GLY 75 CO -0.16 0.00 -0.16 -1.82 0.00 0.00 0.00 176.54 174.40 2kk1 h TYR 76 N -1.00 0.00 -0.93 5.60 3.20 -0.61 -2.80 116.97 120.42 2kk1 h TYR 76 Ca -0.13 0.00 0.12 0.00 3.14 0.00 0.00 58.73 61.85 2kk1 h TYR 76 Cb 0.99 0.00 -0.07 0.00 1.54 0.00 0.00 36.73 39.19 2kk1 h TYR 76 CO 0.15 0.16 0.60 -0.24 -1.64 0.00 0.00 178.16 177.18 2kk1 h VAL 77 N 0.00 0.91 0.00 1.81 3.04 -1.33 0.52 116.25 121.21 2kk1 h VAL 77 Ca -0.00 -0.30 0.00 0.00 -1.01 0.00 0.00 66.70 65.39 2kk1 h VAL 77 Cb 0.37 -0.04 0.00 0.00 -2.01 0.00 0.00 31.29 29.61 2kk1 h VAL 77 CO 0.02 0.16 0.00 -0.67 -1.01 0.00 0.00 177.57 176.07 2kk1 n ASP 78 N -4.57 0.47 0.04 3.17 2.03 -1.06 -2.31 116.55 114.32 2kk1 n ASP 78 Ca 0.17 0.57 0.12 0.00 0.52 0.00 0.00 54.79 56.17 2kk1 n ASP 78 Cb 0.37 -0.69 0.27 0.00 -0.72 0.00 0.00 41.12 40.35 2kk1 n ASP 78 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kk1 s ILE 80 N -3.09 4.06 0.04 0.00 1.01 -0.98 -4.94 121.20 117.31 2kk1 s ILE 80 Ca 0.09 1.20 -0.20 0.00 0.00 0.00 0.00 60.65 61.74 2kk1 s ILE 80 Cb 0.15 -4.04 -0.14 0.00 0.01 0.00 0.00 42.46 38.45 2kk1 s ILE 80 CO 0.68 -0.39 1.37 1.55 0.00 0.00 0.00 174.94 178.15 2kk1 h PRO 81 N 9.47 0.34 -6.16 2.79 0.13 -1.89 -3.41 132.00 133.27 2kk1 h PRO 81 Ca -0.28 -0.17 -0.54 0.00 -0.87 0.00 0.00 66.00 64.14 2kk1 h PRO 81 Cb 1.11 -0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.21 2kk1 h PRO 81 CO 1.02 0.70 1.30 -0.65 -0.23 0.00 0.00 178.00 180.14 2kk1 s GLN 82 N -4.42 3.05 0.39 0.86 -0.21 -1.26 -4.86 119.66 113.21 2kk1 s GLN 82 Ca -0.14 1.08 0.08 0.00 0.02 0.00 0.00 55.36 56.40 2kk1 s GLN 82 Cb 0.05 -4.27 0.79 0.00 1.00 0.00 0.00 33.01 30.59 2kk1 s GLN 82 CO 0.75 -2.20 1.96 1.15 -2.12 0.00 0.00 175.29 174.82 2kk1 h THR 83 N 6.83 1.15 -0.15 -0.19 2.02 -1.98 0.14 112.91 120.73 2kk1 h THR 83 Ca -0.30 -0.58 0.04 0.00 0.77 0.00 0.00 66.41 66.34 2kk1 h THR 83 Cb 1.16 0.96 -0.05 0.00 -1.74 0.00 0.00 68.15 68.49 2kk1 h THR 83 CO 1.11 0.20 -0.15 0.03 0.37 0.00 0.00 175.52 177.08 2kk1 h ARG 84 N 0.36 -0.17 -0.35 6.66 2.47 -1.97 0.28 114.38 121.66 2kk1 h ARG 84 Ca 0.08 0.01 -0.03 0.00 -1.26 0.00 0.00 59.98 58.79 2kk1 h ARG 84 Cb 0.23 0.04 -0.02 0.00 -1.65 0.00 0.00 29.97 28.57 2kk1 h ARG 84 CO 0.00 -0.11 0.11 -0.91 0.56 0.00 0.00 179.97 179.63 2kk1 h ASN 85 N -0.17 0.51 -0.68 7.04 4.21 -1.78 -2.55 115.58 122.15 2kk1 h ASN 85 Ca 0.10 -0.20 0.07 0.00 1.21 0.00 0.00 56.30 57.48 2kk1 h ASN 85 Cb 0.32 -0.13 -0.04 0.00 -1.12 0.00 0.00 38.32 37.34 2kk1 h ASN 85 CO -0.26 0.58 0.45 0.50 -1.29 0.00 0.00 177.43 177.41 2kk1 h LYS 86 N 0.42 0.67 0.06 0.81 3.64 -0.31 0.25 116.57 122.12 2kk1 h LYS 86 Ca 0.11 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.45 2kk1 h LYS 86 Cb 0.24 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.91 2kk1 h LYS 86 CO -0.00 0.44 -0.03 0.35 -2.27 0.00 0.00 179.45 177.94 2kk1 h PHE 87 N 0.69 -0.08 -0.42 1.91 3.57 -0.36 -1.65 116.94 120.60 2kk1 h PHE 87 Ca 0.30 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.82 2kk1 h PHE 87 Cb 0.28 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.02 2kk1 h PHE 87 CO -0.00 0.43 0.28 0.00 -2.23 0.00 0.00 178.31 176.79 2kk1 h ALA 88 N 0.22 1.81 0.10 2.41 0.00 -1.04 -0.61 119.26 122.16 2kk1 h ALA 88 Ca -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 2kk1 h ALA 88 Cb 0.55 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.21 2kk1 h ALA 88 CO 0.01 0.14 -0.05 0.35 0.00 0.00 0.00 179.25 179.70 2kk1 h PHE 89 N 0.46 -0.13 -0.37 0.00 3.57 -0.50 -2.36 116.94 117.61 2kk1 h PHE 89 Ca 0.17 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.67 2kk1 h PHE 89 Cb 0.09 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.86 2kk1 h PHE 89 CO -0.00 0.13 0.24 0.00 -2.23 0.00 0.00 178.31 176.46 2kk1 h ARG 90 N -0.39 0.50 -0.27 1.11 2.47 -0.66 -0.33 114.38 116.81 2kk1 h ARG 90 Ca -0.01 -0.03 -0.00 0.00 -1.26 0.00 0.00 59.98 58.67 2kk1 h ARG 90 Cb 0.32 -0.11 -0.01 0.00 -1.65 0.00 0.00 29.97 28.52 2kk1 h ARG 90 CO 0.02 0.34 0.16 1.05 0.56 0.00 0.00 179.97 182.11 2kk1 h GLU 91 N 0.50 0.36 -0.39 0.04 4.11 -1.18 0.14 114.58 118.16 2kk1 h GLU 91 Ca 0.14 -0.03 -0.00 0.00 0.07 0.00 0.00 59.36 59.54 2kk1 h GLU 91 Cb -0.04 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.11 2kk1 h GLU 91 CO -0.03 0.27 0.25 0.00 0.07 0.00 0.00 179.01 179.57 2kk1 h ALA 92 N 1.06 0.50 -0.62 1.06 0.00 -1.24 -1.45 119.26 118.57 2kk1 h ALA 92 Ca 0.10 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2kk1 h ALA 92 Cb 0.00 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 2kk1 h ALA 92 CO -0.02 -0.02 0.36 0.28 0.00 0.00 0.00 179.25 179.85 2kk1 h VAL 93 N 0.52 1.18 -0.58 0.00 2.07 -0.85 -0.72 116.25 117.86 2kk1 h VAL 93 Ca 0.14 -0.42 0.01 0.00 0.82 0.00 0.00 66.70 67.26 2kk1 h VAL 93 Cb -0.02 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 30.03 2kk1 h VAL 93 CO -0.03 0.19 0.38 -1.28 0.02 0.00 0.00 177.57 176.85 2kk1 h SER 94 N 0.86 0.64 -0.58 0.57 0.87 0.06 -0.71 113.55 115.27 2kk1 h SER 94 Ca 0.22 -0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.70 2kk1 h SER 94 Cb -0.01 -0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 61.77 2kk1 h SER 94 CO -0.04 0.46 0.10 0.11 -0.53 0.00 0.00 176.83 176.93 2kk1 h LYS 95 N 0.77 0.99 0.24 2.24 6.56 -0.75 -2.55 116.57 124.06 2kk1 h LYS 95 Ca 0.22 -0.25 -0.01 0.00 -1.06 0.00 0.00 60.65 59.55 2kk1 h LYS 95 Cb -0.06 -0.13 0.00 0.00 -0.57 0.00 0.00 32.23 31.48 2kk1 h LYS 95 CO -0.06 0.91 -0.11 1.25 -2.06 0.00 0.00 179.45 179.37 2kk1 h LEU 96 N 0.93 -0.27 -0.33 2.94 5.85 -0.49 0.39 115.31 124.33 2kk1 h LEU 96 Ca 0.19 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 2kk1 h LEU 96 Cb 0.40 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.49 2kk1 h LEU 96 CO 0.01 -0.11 0.18 1.05 -0.34 0.00 0.00 178.44 179.23 2kk1 h GLU 97 N -0.42 0.46 -0.76 1.25 4.11 -1.18 0.37 114.58 118.42 2kk1 h GLU 97 Ca -0.03 -0.06 -0.05 0.00 0.07 0.00 0.00 59.36 59.29 2kk1 h GLU 97 Cb 0.32 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 2kk1 h GLU 97 CO 0.05 0.39 0.27 -0.07 0.07 0.00 0.00 179.01 179.72 2kk1 h LEU 98 N 0.41 1.08 -0.73 3.06 3.38 -1.44 -1.55 115.31 119.52 2kk1 h LEU 98 Ca 0.12 -0.19 -0.12 0.00 0.09 0.00 0.00 57.88 57.78 2kk1 h LEU 98 Cb 0.06 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 2kk1 h LEU 98 CO -0.02 0.98 -0.32 0.28 0.09 0.00 0.00 178.44 179.45 2kk1 h SER 99 N 1.12 0.63 -0.50 -0.43 0.02 -0.64 -1.13 113.55 112.61 2kk1 h SER 99 Ca 0.25 -0.25 -0.04 0.00 -0.84 0.00 0.00 61.79 60.91 2kk1 h SER 99 Cb 0.27 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.61 2kk1 h SER 99 CO -0.01 0.91 0.15 -0.07 -1.14 0.00 0.00 176.83 176.66 2kk1 h LEU 100 N 0.52 0.74 -0.38 5.07 3.38 -0.58 -0.35 115.31 123.71 2kk1 h LEU 100 Ca 0.06 -0.21 -0.18 0.00 0.09 0.00 0.00 57.88 57.64 2kk1 h LEU 100 Cb 0.81 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.34 2kk1 h LEU 100 CO 0.07 0.76 -0.81 0.06 0.09 0.00 0.00 178.44 178.60 2kk1 h GLN 101 N 0.68 0.09 -0.02 1.13 3.07 -1.19 -2.67 115.11 116.21 2kk1 h GLN 101 Ca 0.16 -0.09 -0.19 0.00 0.09 0.00 0.00 58.65 58.62 2kk1 h GLN 101 Cb 0.29 0.03 -0.01 0.00 0.08 0.00 0.00 27.48 27.87 2kk1 h GLN 101 CO -0.00 0.85 -0.81 1.05 0.09 0.00 0.00 178.83 180.01 2kk1 h GLU 102 N 0.05 0.25 0.67 0.06 4.11 -1.18 -3.30 114.58 115.25 2kk1 h GLU 102 Ca -0.02 -0.25 -0.03 0.00 0.07 0.00 0.00 59.36 59.13 2kk1 h GLU 102 Cb 1.42 0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.74 2kk1 h GLU 102 CO 0.11 0.94 -0.34 1.25 0.07 0.00 0.00 179.01 181.04 2kk1 h LEU 103 N 0.16 -0.83 -0.85 3.06 5.85 -0.99 0.15 115.31 121.87 2kk1 h LEU 103 Ca -0.04 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.71 2kk1 h LEU 103 Cb 1.41 0.22 0.00 0.00 0.37 0.00 0.00 40.66 42.66 2kk1 h LEU 103 CO 0.13 -0.57 0.00 0.00 -0.34 0.00 0.00 178.44 177.66 2kk1 n GLN 104 N -5.50 0.08 -0.00 1.25 10.64 -1.01 0.75 117.38 123.59 2kk1 n GLN 104 Ca -0.14 0.58 0.05 0.00 -1.83 0.00 0.00 57.00 55.66 2kk1 n GLN 104 Cb 0.38 -1.77 -0.07 0.00 -0.86 0.00 0.00 30.24 27.92 2kk1 n GLN 104 CO 0.00 0.00 0.00 1.33 -1.83 0.00 0.00 177.06 176.56 2kk1 n VAL 105 N -1.95 0.00 -0.17 -0.39 0.24 -1.12 -4.65 118.33 110.28 2kk1 n VAL 105 Ca -0.01 -0.25 0.00 0.00 -2.04 0.00 0.00 64.34 62.04 2kk1 n VAL 105 Cb 0.03 0.67 0.00 0.00 -1.47 0.00 0.00 33.84 33.06 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 -1.51 1.55 0.24 -1.34 2.88 0.03 -4.82 113.62 110.65 2kk1 n SER 106 Ca 0.00 -1.73 -0.12 0.00 -1.33 0.00 0.00 58.87 55.70 2kk1 n SER 106 Cb 0.20 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.60 2kk1 n SER 106 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 2kk1 h SER 107 N 0.00 -0.57 0.00 -3.46 4.64 0.13 -3.47 113.55 110.82 2kk1 h SER 107 Ca 0.00 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 2kk1 h SER 107 Cb 0.53 0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.76 2kk1 h SER 107 CO 0.00 -0.16 0.00 0.00 -0.87 0.00 0.00 176.83 175.80 2kk1 n ALA 108 N -2.69 0.00 -1.89 5.18 0.00 -1.26 -4.88 120.51 114.97 2kk1 n ALA 108 Ca -0.09 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.93 2kk1 n ALA 108 Cb 0.29 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.71 2kk1 n ALA 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kk1 s ALA 109 N 0.00 3.77 0.10 0.00 0.00 -1.26 -4.94 121.76 119.43 2kk1 s ALA 109 Ca 0.00 1.36 -0.23 0.00 0.00 0.00 0.00 51.96 53.10 2kk1 s ALA 109 Cb 0.00 -3.67 -0.13 0.00 0.00 0.00 0.00 23.12 19.32 2kk1 s ALA 109 CO 0.00 -0.93 1.74 0.00 0.00 0.00 0.00 175.76 176.57 2kk1 h ALA 110 N 7.39 0.02 -0.46 0.00 0.00 -1.98 -3.42 119.26 120.81 2kk1 h ALA 110 Ca -0.43 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.38 2kk1 h ALA 110 Cb 1.20 0.02 -0.15 0.00 0.00 0.00 0.00 17.79 18.86 2kk1 h ALA 110 CO 0.93 -0.49 -0.34 0.41 0.00 0.00 0.00 179.25 179.75 2kk1 n GLY 111 N -1.11 -0.88 3.13 0.00 0.00 -1.26 -0.65 105.19 104.41 2kk1 n GLY 111 Ca -0.06 0.68 -0.33 0.00 0.00 0.00 0.00 46.02 46.30 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 0.77 2.11 -0.01 1.61 1.01 -1.26 -4.42 120.40 120.21 2kk1 s VAL 112 Ca 0.28 -0.94 -0.30 0.00 0.00 0.00 0.00 61.98 61.03 2kk1 s VAL 112 Cb 0.11 -1.89 -0.07 0.00 0.00 0.00 0.00 36.38 34.52 2kk1 s VAL 112 CO -0.11 0.52 1.69 -2.16 0.00 0.00 0.00 175.10 175.04 2kk1 s PRO 113 N 1.29 4.18 -1.38 2.72 0.04 -1.26 -2.87 135.00 137.72 2kk1 s PRO 113 Ca 0.05 2.27 -0.02 0.00 0.04 0.00 0.00 61.00 63.35 2kk1 s PRO 113 Cb -0.13 -3.91 0.00 0.00 0.04 0.00 0.00 34.50 30.50 2kk1 s PRO 113 CO -0.12 -0.83 0.21 0.41 0.04 0.00 0.00 177.00 176.71 2kk1 n GLY 114 N 4.14 -0.32 0.17 0.56 0.00 -1.26 -4.91 105.19 103.58 2kk1 n GLY 114 Ca 0.17 -0.12 0.07 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.48 0.43 -3.92 2.61 1.03 -1.95 -3.46 112.91 107.17 2kk1 h THR 115 Ca -0.42 -1.62 -0.30 0.00 -0.01 0.00 0.00 66.41 64.06 2kk1 h THR 115 Cb 1.30 2.18 -0.20 0.00 -1.07 0.00 0.00 68.15 70.35 2kk1 h THR 115 CO 0.47 0.24 -0.74 0.54 -0.01 0.00 0.00 175.52 176.03 2kk1 s ASN 116 N -6.26 1.11 0.44 0.00 2.20 -1.26 -5.05 114.94 106.11 2kk1 s ASN 116 Ca 0.05 -0.63 0.15 0.00 -0.94 0.00 0.00 52.86 51.48 2kk1 s ASN 116 Cb 0.07 0.02 1.05 0.00 -2.00 0.00 0.00 41.25 40.39 2kk1 s ASN 116 CO 0.72 -0.21 1.97 -0.65 -2.94 0.00 0.00 177.10 175.99 2kk1 h PRO 117 N 4.21 0.38 -0.84 3.55 0.11 -2.01 -2.55 132.00 134.86 2kk1 h PRO 117 Ca -0.37 -0.02 0.11 0.00 0.11 0.00 0.00 66.00 65.83 2kk1 h PRO 117 Cb 1.20 -0.09 -0.08 0.00 0.11 0.00 0.00 31.00 32.14 2kk1 h PRO 117 CO 0.44 0.25 0.46 0.28 -0.21 0.00 0.00 178.00 179.23 2kk1 h VAL 118 N 0.39 0.85 -0.48 3.15 2.07 -1.97 0.21 116.25 120.46 2kk1 h VAL 118 Ca 0.30 -0.25 0.05 0.00 0.82 0.00 0.00 66.70 67.61 2kk1 h VAL 118 Cb 0.64 0.04 -0.05 0.00 -1.52 0.00 0.00 31.29 30.40 2kk1 h VAL 118 CO -0.08 0.13 0.22 -0.07 0.02 0.00 0.00 177.57 177.79 2kk1 h LEU 119 N 0.74 0.29 -0.69 2.57 3.38 -1.85 0.12 115.31 119.87 2kk1 h LEU 119 Ca 0.42 0.04 -0.10 0.00 0.09 0.00 0.00 57.88 58.33 2kk1 h LEU 119 Cb 0.47 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 2kk1 h LEU 119 CO -0.29 0.21 -0.47 0.78 0.09 0.00 0.00 178.44 178.75 2kk1 h ASN 120 N 0.43 0.00 -0.13 -0.43 2.35 -1.37 -2.53 115.58 113.91 2kk1 h ASN 120 Ca 0.22 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.87 2kk1 h ASN 120 Cb 0.16 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.52 2kk1 h ASN 120 CO -0.18 0.47 -0.24 0.78 -1.65 0.00 0.00 177.43 176.61 2kk1 h ASN 121 N 0.00 0.59 -0.51 5.81 2.35 0.15 -0.29 115.58 123.68 2kk1 h ASN 121 Ca -0.00 -0.20 0.02 0.00 -0.55 0.00 0.00 56.30 55.56 2kk1 h ASN 121 Cb 1.07 -0.16 -0.03 0.00 0.05 0.00 0.00 38.32 39.25 2kk1 h ASN 121 CO 0.06 0.82 0.31 -0.07 -1.65 0.00 0.00 177.43 176.90 2kk1 h LEU 122 N 0.51 0.51 -0.43 1.61 3.38 -0.49 -0.60 115.31 119.80 2kk1 h LEU 122 Ca 0.07 -0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.08 2kk1 h LEU 122 Cb 0.69 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 41.29 2kk1 h LEU 122 CO 0.05 0.37 0.21 0.25 0.09 0.00 0.00 178.44 179.41 2kk1 h LEU 123 N 0.63 0.30 -0.55 1.67 5.85 -1.04 0.13 115.31 122.30 2kk1 h LEU 123 Ca 0.20 0.03 0.09 0.00 0.84 0.00 0.00 57.88 59.04 2kk1 h LEU 123 Cb -0.01 -0.03 -0.07 0.00 0.37 0.00 0.00 40.66 40.92 2kk1 h LEU 123 CO -0.08 0.22 0.14 -1.28 -0.34 0.00 0.00 178.44 177.09 2kk1 h SER 124 N 0.42 0.05 0.02 1.25 0.87 -0.68 0.16 113.55 115.66 2kk1 h SER 124 Ca 0.19 0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.84 2kk1 h SER 124 Cb 0.10 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 2kk1 h SER 124 CO -0.14 0.05 -0.01 0.00 -0.53 0.00 0.00 176.83 176.20 2kk1 h VAL 126 N -0.20 1.07 -0.64 0.00 2.07 -0.40 0.14 116.25 118.28 2kk1 h VAL 126 Ca -0.00 -0.24 0.04 0.00 0.82 0.00 0.00 66.70 67.31 2kk1 h VAL 126 Cb 0.19 0.30 -0.05 0.00 -1.52 0.00 0.00 31.29 30.21 2kk1 h VAL 126 CO 0.00 0.13 0.38 1.56 0.02 0.00 0.00 177.57 179.66 2kk1 h GLN 127 N 0.71 0.70 0.33 1.57 4.20 -0.64 -1.13 115.11 120.85 2kk1 h GLN 127 Ca 0.24 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.89 2kk1 h GLN 127 Cb 0.02 -0.16 0.00 0.00 0.30 0.00 0.00 27.48 27.64 2kk1 h GLN 127 CO -0.10 0.46 -0.16 1.49 -0.67 0.00 0.00 178.83 179.86 2kk1 h GLU 128 N 0.72 -0.42 0.15 1.46 4.57 -0.87 -2.31 114.58 117.88 2kk1 h GLU 128 Ca 0.27 0.03 0.02 0.00 -1.18 0.00 0.00 59.36 58.49 2kk1 h GLU 128 Cb 0.09 0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 28.73 2kk1 h GLU 128 CO -0.14 -0.11 -0.39 0.82 -1.18 0.00 0.00 179.01 178.01 2kk1 h ILE 129 N -0.75 0.21 -0.78 2.32 2.04 -0.89 -0.32 117.51 119.33 2kk1 h ILE 129 Ca -0.04 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.82 2kk1 h ILE 129 Cb 0.50 0.21 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 2kk1 h ILE 129 CO 0.07 0.00 0.49 0.77 0.00 0.00 0.00 178.15 179.48 2kk1 h SER 130 N -0.64 0.92 -0.51 1.72 4.64 -1.31 -2.52 113.55 115.85 2kk1 h SER 130 Ca 0.02 -0.04 -0.09 0.00 -0.47 0.00 0.00 61.79 61.21 2kk1 h SER 130 Cb 0.65 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.49 2kk1 h SER 130 CO -0.21 0.70 -0.04 -0.78 -0.87 0.00 0.00 176.83 175.63 2kk1 h ASP 131 N 1.07 0.91 -0.91 4.97 1.82 -0.99 -2.82 116.42 120.48 2kk1 h ASP 131 Ca 0.28 -0.32 0.09 0.00 -0.39 0.00 0.00 57.03 56.69 2kk1 h ASP 131 Cb -0.07 -0.25 -0.06 0.00 0.68 0.00 0.00 39.33 39.63 2kk1 h ASP 131 CO -0.06 1.02 0.59 0.58 -1.61 0.00 0.00 179.24 179.76 2kk1 h VAL 132 N 0.79 1.00 0.00 2.25 2.07 -0.64 0.83 116.25 122.55 2kk1 h VAL 132 Ca 0.14 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.33 2kk1 h VAL 132 Cb 0.57 -0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.31 2kk1 h VAL 132 CO 0.03 0.17 0.00 0.52 0.02 0.00 0.00 177.57 178.32 2kk1 n VAL 133 N -4.52 0.76 -0.36 2.57 0.31 -1.06 -2.27 118.33 113.76 2kk1 n VAL 133 Ca 0.15 0.19 0.06 0.00 -0.01 0.00 0.00 64.34 64.73 2kk1 n VAL 133 Cb 0.27 -0.93 0.18 0.00 -0.91 0.00 0.00 33.84 32.45 2kk1 n VAL 133 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kk1 n GLN 134 N -1.40 2.90 0.00 5.55 6.02 0.27 -5.04 117.38 125.68 2kk1 n GLN 134 Ca 0.06 -2.23 0.12 0.00 -0.01 0.00 0.00 57.00 54.93 2kk1 n GLN 134 Cb 0.15 -1.40 0.13 0.00 1.02 0.00 0.00 30.24 30.14 2kk1 n GLN 134 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59