#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kk1 n GLY 2 N 0.00 2.97 1.70 3.03 0.00 -1.26 -3.98 105.19 107.65 2kk1 n GLY 2 Ca 0.00 -0.21 -0.06 0.00 0.00 0.00 0.00 46.02 45.76 2kk1 n GLY 2 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kk1 n HIS 3 N 13.22 0.20 -1.42 1.61 -0.00 -1.26 -4.73 115.22 122.84 2kk1 n HIS 3 Ca 0.00 -1.26 -0.39 0.00 -0.00 0.00 0.00 57.72 56.07 2kk1 n HIS 3 Cb 0.00 -0.86 -0.02 0.00 -0.00 0.00 0.00 29.99 29.11 2kk1 n HIS 3 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kk1 n HIS 4 N 1.63 2.72 0.00 1.57 -0.00 -1.26 -4.84 115.22 115.05 2kk1 n HIS 4 Ca 0.16 -3.00 0.00 0.00 -0.00 0.00 0.00 57.72 54.88 2kk1 n HIS 4 Cb 0.62 -2.47 0.00 0.00 -0.00 0.00 0.00 29.99 28.13 2kk1 n HIS 4 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kk1 n HIS 5 N 4.46 0.00 0.00 1.57 -0.00 -1.26 -4.74 115.22 115.24 2kk1 n HIS 5 Ca 0.69 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 58.41 2kk1 n HIS 5 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.27 2kk1 n HIS 5 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2kk1 n HIS 6 N 0.00 0.00 -2.23 4.41 8.25 -1.26 -4.93 115.22 119.46 2kk1 n HIS 6 Ca 0.00 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.14 2kk1 n HIS 6 Cb 0.00 -0.38 -0.04 0.00 1.12 0.00 0.00 29.99 30.69 2kk1 n HIS 6 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2kk1 s HIS 7 N -2.12 2.08 -0.07 4.41 -0.00 -1.26 -4.64 115.29 113.68 2kk1 s HIS 7 Ca 0.00 0.08 0.13 0.00 -0.00 0.00 0.00 55.06 55.27 2kk1 s HIS 7 Cb 0.00 -4.27 0.26 0.00 -0.00 0.00 0.00 32.58 28.57 2kk1 s HIS 7 CO 0.00 -1.76 1.12 1.58 -0.00 0.00 0.00 174.74 175.68 2kk1 n HIS 8 N 12.25 0.00 -2.27 0.38 -0.00 -1.26 -5.07 115.22 119.25 2kk1 n HIS 8 Ca 0.39 -0.66 -0.42 0.00 0.46 0.00 0.00 57.72 57.49 2kk1 n HIS 8 Cb 0.48 -0.14 -0.03 0.00 -0.12 0.00 0.00 29.99 30.18 2kk1 n HIS 8 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2kk1 s SER 9 N -2.14 6.92 -0.21 0.26 0.15 -1.26 -5.02 113.70 112.40 2kk1 s SER 9 Ca 0.23 2.17 -0.04 0.00 0.70 0.00 0.00 55.95 59.01 2kk1 s SER 9 Cb 0.23 -2.58 0.09 0.00 -1.71 0.00 0.00 66.02 62.06 2kk1 s SER 9 CO -0.05 -0.61 0.20 -2.28 1.20 0.00 0.00 173.24 171.71 2kk1 s HIS 10 N 1.39 -0.19 0.62 3.44 2.46 -1.26 -5.15 115.29 116.60 2kk1 s HIS 10 Ca 0.62 0.07 0.03 0.00 0.47 0.00 0.00 55.06 56.26 2kk1 s HIS 10 Cb -0.33 -0.44 0.09 0.00 -0.13 0.00 0.00 32.58 31.77 2kk1 s HIS 10 CO 0.29 -0.61 0.85 -1.64 -2.47 0.00 0.00 174.74 171.16 2kk1 s MET 11 N 2.29 2.14 -0.02 2.88 -1.94 -1.26 -5.10 119.30 118.28 2kk1 s MET 11 Ca 0.06 -1.21 -0.14 0.00 -1.71 0.00 0.00 55.69 52.70 2kk1 s MET 11 Cb -0.16 -2.49 -0.05 0.00 2.01 0.00 0.00 34.83 34.14 2kk1 s MET 11 CO -0.14 -1.02 0.37 0.00 -0.01 0.00 0.00 175.02 174.22 2kk1 s ALA 12 N -2.86 3.72 -0.29 3.03 0.00 -1.26 -4.99 121.76 119.12 2kk1 s ALA 12 Ca 0.62 -0.28 0.20 0.00 0.00 0.00 0.00 51.96 52.50 2kk1 s ALA 12 Cb -0.07 -2.33 0.14 0.00 0.00 0.00 0.00 23.12 20.86 2kk1 s ALA 12 CO 0.40 0.49 1.35 -0.91 0.00 0.00 0.00 175.76 177.10 2kk1 h ASN 13 N 4.79 0.00 -4.85 0.00 2.35 -2.07 -3.50 115.58 112.30 2kk1 h ASN 13 Ca -0.52 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.23 2kk1 h ASN 13 Cb 1.22 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.59 2kk1 h ASN 13 CO 0.61 0.19 0.00 0.61 -1.65 0.00 0.00 177.43 177.19 2kk1 n GLY 14 N 1.18 3.53 3.53 2.83 0.00 -1.26 -5.01 105.19 109.99 2kk1 n GLY 14 Ca 0.01 -1.76 -0.41 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 -2.32 2.84 0.00 4.61 0.00 -1.26 -4.72 121.76 120.91 2kk1 s ALA 15 Ca 0.00 -1.52 0.13 0.00 0.00 0.00 0.00 51.96 50.57 2kk1 s ALA 15 Cb 0.00 -4.17 0.22 0.00 0.00 0.00 0.00 23.12 19.16 2kk1 s ALA 15 CO 0.00 -3.18 1.05 0.00 0.00 0.00 0.00 175.76 173.64 2kk1 n ALA 16 N 8.95 2.37 0.37 0.00 0.00 -1.26 -4.92 120.51 126.02 2kk1 n ALA 16 Ca 0.02 -1.58 0.09 0.00 0.00 0.00 0.00 53.44 51.97 2kk1 n ALA 16 Cb 0.48 -0.57 0.38 0.00 0.00 0.00 0.00 19.45 19.74 2kk1 n ALA 16 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kk1 n GLY 17 N 0.25 -1.04 0.33 0.00 0.00 -1.26 -3.00 105.19 100.47 2kk1 n GLY 17 Ca 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 46.02 46.00 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 1.26 -0.05 2.61 2.02 -2.00 -3.05 112.91 113.69 2kk1 h THR 18 Ca 0.00 -0.77 -0.25 0.00 0.77 0.00 0.00 66.41 66.16 2kk1 h THR 18 Cb 0.24 0.29 0.02 0.00 -1.74 0.00 0.00 68.15 66.96 2kk1 h THR 18 CO 0.00 0.32 -0.95 0.07 0.37 0.00 0.00 175.52 175.33 2kk1 h LYS 19 N 1.13 0.70 -3.50 6.66 2.10 -1.97 -3.38 116.57 118.30 2kk1 h LYS 19 Ca 0.27 -0.69 -0.73 0.00 -2.00 0.00 0.00 60.65 57.50 2kk1 h LYS 19 Cb 0.17 0.18 -0.33 0.00 -0.90 0.00 0.00 32.23 31.35 2kk1 h LYS 19 CO -0.03 1.28 -0.08 0.08 -2.00 0.00 0.00 179.45 178.70 2kk1 s VAL 20 N -3.45 4.57 -0.04 0.07 1.01 -1.16 -4.75 120.40 116.66 2kk1 s VAL 20 Ca -0.09 -3.32 0.04 0.00 0.00 0.00 0.00 61.98 58.60 2kk1 s VAL 20 Cb 0.08 -3.86 -0.05 0.00 0.00 0.00 0.00 36.38 32.55 2kk1 s VAL 20 CO 0.91 -1.03 0.02 0.00 0.00 0.00 0.00 175.10 175.00 2kk1 n ALA 21 N 2.98 1.90 -2.59 5.51 0.00 -1.20 -4.76 120.51 122.35 2kk1 n ALA 21 Ca 0.16 -0.27 -0.10 0.00 0.00 0.00 0.00 53.44 53.24 2kk1 n ALA 21 Cb 0.39 0.16 0.04 0.00 0.00 0.00 0.00 19.45 20.03 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 -2.15 2.58 -3.43 0.00 4.77 -1.26 -5.00 117.00 112.52 2kk1 n LEU 22 Ca -0.07 -3.74 -0.24 0.00 -0.03 0.00 0.00 56.01 51.94 2kk1 n LEU 22 Cb 0.63 0.20 -0.10 0.00 -2.33 0.00 0.00 43.42 41.82 2kk1 n LEU 22 CO 0.09 1.48 -0.26 -0.60 -1.33 0.00 0.00 177.39 176.77 2kk1 s ARG 23 N -3.61 0.55 0.00 3.23 3.00 -1.26 -4.92 118.95 115.95 2kk1 s ARG 23 Ca 0.34 -1.08 0.00 0.00 -1.00 0.00 0.00 55.73 53.99 2kk1 s ARG 23 Cb 0.37 -1.06 0.00 0.00 0.00 0.00 0.00 34.95 34.27 2kk1 s ARG 23 CO -0.02 -1.19 0.00 1.63 0.00 0.00 0.00 175.30 175.72 2kk1 n LYS 24 N 4.21 0.00 -1.26 5.12 5.02 -1.26 -4.98 118.16 125.01 2kk1 n LYS 24 Ca 0.10 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.11 2kk1 n LYS 24 Cb 0.40 -0.95 0.18 0.00 -0.02 0.00 0.00 35.03 34.64 2kk1 n LYS 24 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 2kk1 s THR 25 N -1.98 1.95 0.98 -0.18 -1.32 -1.26 -5.06 115.64 108.77 2kk1 s THR 25 Ca 0.00 0.00 -0.16 0.00 -1.21 0.00 0.00 61.69 60.32 2kk1 s THR 25 Cb 0.00 -2.56 0.21 0.00 -1.51 0.00 0.00 72.50 68.63 2kk1 s THR 25 CO 0.00 0.00 1.30 -0.54 -2.21 0.00 0.00 174.62 173.17 2kk1 s LYS 26 N -5.11 0.47 0.08 7.08 1.02 -1.26 -5.05 119.74 116.96 2kk1 s LYS 26 Ca 0.66 -0.36 0.00 0.00 0.02 0.00 0.00 55.97 56.29 2kk1 s LYS 26 Cb -0.16 -1.82 0.00 0.00 -0.52 0.00 0.00 37.83 35.33 2kk1 s LYS 26 CO 0.56 -2.54 0.00 0.00 -0.92 0.00 0.00 175.35 172.45 2kk1 n GLN 27 N -3.87 0.00 -3.58 1.68 10.64 -1.26 -5.13 117.38 115.86 2kk1 n GLN 27 Ca 0.15 0.00 -0.12 0.00 -1.83 0.00 0.00 57.00 55.20 2kk1 n GLN 27 Cb 0.59 0.00 -0.06 0.00 -0.86 0.00 0.00 30.24 29.92 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 -2.00 -1.90 0.64 2.61 0.00 -1.26 -5.03 121.76 114.82 2kk1 s ALA 28 Ca 0.00 1.63 0.32 0.00 0.00 0.00 0.00 51.96 53.90 2kk1 s ALA 28 Cb 0.00 -0.76 1.72 0.00 0.00 0.00 0.00 23.12 24.09 2kk1 s ALA 28 CO 0.00 -0.31 2.02 0.00 0.00 0.00 0.00 175.76 177.47 2kk1 h ALA 29 N 3.20 1.54 0.00 0.00 0.00 -1.96 0.18 119.26 122.22 2kk1 h ALA 29 Ca -0.23 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.67 2kk1 h ALA 29 Cb 1.16 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.96 2kk1 h ALA 29 CO 0.26 -0.34 0.00 0.93 0.00 0.00 0.00 179.25 180.10 2kk1 h GLU 30 N 0.00 0.00 0.00 0.00 4.39 -1.96 -3.35 114.58 113.66 2kk1 h GLU 30 Ca 0.06 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.76 2kk1 h GLU 30 Cb 0.62 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 2kk1 h GLU 30 CO -0.00 0.00 0.00 1.17 -1.16 0.00 0.00 179.01 179.02 2kk1 n LYS 31 N -3.05 -0.17 -2.76 2.33 3.00 0.47 -4.97 118.16 113.00 2kk1 n LYS 31 Ca 0.02 -0.16 -0.41 0.00 -0.00 0.00 0.00 58.31 57.75 2kk1 n LYS 31 Cb 0.36 -0.62 -0.04 0.00 0.00 0.00 0.00 35.03 34.73 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 -0.02 4.66 0.15 3.15 1.01 -0.13 -4.91 121.20 125.11 2kk1 s ILE 32 Ca 0.00 2.00 -0.25 0.00 0.00 0.00 0.00 60.65 62.40 2kk1 s ILE 32 Cb 0.00 -4.29 0.01 0.00 0.01 0.00 0.00 42.46 38.19 2kk1 s ILE 32 CO 0.00 0.27 1.61 0.77 0.00 0.00 0.00 174.94 177.59 2kk1 h SER 33 N 6.01 -1.02 -0.91 3.58 4.64 -1.94 0.54 113.55 124.46 2kk1 h SER 33 Ca -0.42 0.16 0.03 0.00 -0.47 0.00 0.00 61.79 61.09 2kk1 h SER 33 Cb 1.21 0.45 -0.05 0.00 -0.31 0.00 0.00 62.40 63.70 2kk1 h SER 33 CO 0.73 -0.34 0.59 0.00 -0.87 0.00 0.00 176.83 176.94 2kk1 h ALA 34 N 0.56 1.21 0.00 5.18 0.00 -1.93 -1.21 119.26 123.06 2kk1 h ALA 34 Ca 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2kk1 h ALA 34 Cb 0.54 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.01 2kk1 h ALA 34 CO -0.42 0.45 0.00 -0.25 0.00 0.00 0.00 179.25 179.03 2kk1 n ASP 35 N -4.51 0.47 0.20 0.00 9.92 -0.81 -2.33 116.55 119.48 2kk1 n ASP 35 Ca 0.12 0.55 0.13 0.00 -0.53 0.00 0.00 54.79 55.06 2kk1 n ASP 35 Cb 0.09 -0.67 0.32 0.00 -0.64 0.00 0.00 41.12 40.22 2kk1 n ASP 35 CO 0.00 0.00 0.00 0.50 0.13 0.00 0.00 177.20 177.83 2kk1 h LYS 36 N 0.00 0.00 -6.68 -1.24 3.11 0.13 -3.45 116.57 108.44 2kk1 h LYS 36 Ca 0.00 0.00 -0.50 0.00 -2.81 0.00 0.00 60.65 57.34 2kk1 h LYS 36 Cb 0.59 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.80 2kk1 h LYS 36 CO 0.00 0.00 0.28 0.42 -2.81 0.00 0.00 179.45 177.34 2kk1 s ILE 37 N -3.26 4.21 0.02 2.00 -1.09 -0.98 -5.08 121.20 117.01 2kk1 s ILE 37 Ca 0.07 1.90 -0.08 0.00 -2.23 0.00 0.00 60.65 60.30 2kk1 s ILE 37 Cb 0.08 -4.21 0.00 0.00 -1.58 0.00 0.00 42.46 36.74 2kk1 s ILE 37 CO 0.62 0.46 0.17 -0.44 -1.23 0.00 0.00 174.94 174.52 2kk1 s SER 38 N -1.23 0.03 0.13 3.58 0.01 -1.26 -4.93 113.70 110.02 2kk1 s SER 38 Ca 0.40 -0.26 -0.31 0.00 1.31 0.00 0.00 55.95 57.09 2kk1 s SER 38 Cb -0.24 0.24 -0.08 0.00 0.21 0.00 0.00 66.02 66.15 2kk1 s SER 38 CO 0.29 -0.45 1.57 0.50 0.41 0.00 0.00 173.24 175.56 2kk1 h LYS 39 N 3.93 -0.50 -0.57 12.44 3.64 -1.99 -0.40 116.57 133.12 2kk1 h LYS 39 Ca -0.31 0.03 0.08 0.00 -1.27 0.00 0.00 60.65 59.18 2kk1 h LYS 39 Cb 1.19 0.11 -0.07 0.00 -0.41 0.00 0.00 32.23 33.06 2kk1 h LYS 39 CO 0.44 -0.33 0.21 1.05 -2.27 0.00 0.00 179.45 178.55 2kk1 h GLU 40 N -0.52 0.39 -0.46 1.90 4.11 -1.99 -0.70 114.58 117.31 2kk1 h GLU 40 Ca 0.06 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.47 2kk1 h GLU 40 Cb 0.65 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.79 2kk1 h GLU 40 CO -0.44 0.26 0.29 0.00 0.07 0.00 0.00 179.01 179.18 2kk1 h ALA 41 N 1.38 1.64 0.04 1.06 0.00 -1.80 -0.17 119.26 121.41 2kk1 h ALA 41 Ca 0.28 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.14 2kk1 h ALA 41 Cb 0.32 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.93 2kk1 h ALA 41 CO -0.28 0.32 -0.02 1.25 0.00 0.00 0.00 179.25 180.53 2kk1 h LEU 42 N 0.63 -0.04 -0.74 0.00 6.46 -0.16 -2.85 115.31 118.61 2kk1 h LEU 42 Ca 0.17 -0.54 -0.01 0.00 -0.12 0.00 0.00 57.88 57.37 2kk1 h LEU 42 Cb -0.04 0.01 -0.03 0.00 -0.73 0.00 0.00 40.66 39.86 2kk1 h LEU 42 CO -0.03 0.54 0.40 -0.07 -0.62 0.00 0.00 178.44 178.66 2kk1 h LEU 43 N -0.65 0.92 -0.12 2.25 3.38 -0.89 -0.10 115.31 120.10 2kk1 h LEU 43 Ca -0.00 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 2kk1 h LEU 43 Cb 0.58 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 2kk1 h LEU 43 CO 0.01 0.75 0.06 -0.33 0.09 0.00 0.00 178.44 179.02 2kk1 h GLU 44 N 1.01 0.18 -0.45 1.13 4.39 -1.14 -2.11 114.58 117.60 2kk1 h GLU 44 Ca 0.26 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.86 2kk1 h GLU 44 Cb 0.04 -0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 28.64 2kk1 h GLU 44 CO -0.04 0.23 -0.02 0.00 -1.16 0.00 0.00 179.01 178.01 2kk1 h ALA 46 N 1.29 1.35 -0.04 0.00 0.00 -0.86 -1.79 119.26 119.21 2kk1 h ALA 46 Ca 0.13 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 2kk1 h ALA 46 Cb 0.46 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2kk1 h ALA 46 CO 0.02 0.59 -0.16 0.22 0.00 0.00 0.00 179.25 179.92 2kk1 h ASP 47 N 1.18 0.06 -0.63 0.00 1.82 -1.01 -2.04 116.42 115.80 2kk1 h ASP 47 Ca 0.31 -0.01 -0.03 0.00 -0.39 0.00 0.00 57.03 56.92 2kk1 h ASP 47 Cb -0.11 -0.02 -0.03 0.00 0.68 0.00 0.00 39.33 39.86 2kk1 h ASP 47 CO -0.06 0.23 0.30 -0.07 -1.61 0.00 0.00 179.24 178.02 2kk1 h LEU 48 N 0.06 0.84 -0.24 2.28 3.38 -1.16 -1.64 115.31 118.83 2kk1 h LEU 48 Ca 0.01 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.85 2kk1 h LEU 48 Cb 0.32 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 2kk1 h LEU 48 CO 0.02 0.72 0.01 -0.07 0.09 0.00 0.00 178.44 179.21 2kk1 h LEU 49 N 0.93 0.41 -0.70 1.67 4.07 -1.27 0.13 115.31 120.54 2kk1 h LEU 49 Ca 0.23 -0.30 0.03 0.00 0.08 0.00 0.00 57.88 57.91 2kk1 h LEU 49 Cb 0.11 -0.11 -0.04 0.00 1.08 0.00 0.00 40.66 41.70 2kk1 h LEU 49 CO -0.03 0.61 0.45 0.77 -1.08 0.00 0.00 178.44 179.16 2kk1 h SER 50 N 0.20 0.74 -0.08 -0.43 4.64 -1.35 0.56 113.55 117.83 2kk1 h SER 50 Ca 0.07 -0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.38 2kk1 h SER 50 Cb 0.40 -0.17 -0.00 0.00 -0.31 0.00 0.00 62.40 62.32 2kk1 h SER 50 CO 0.01 0.52 0.03 -1.28 -0.87 0.00 0.00 176.83 175.24 2kk1 h SER 51 N 0.88 0.11 -0.68 4.97 0.87 -1.18 -3.14 113.55 115.38 2kk1 h SER 51 Ca 0.28 -0.17 -0.08 0.00 -1.23 0.00 0.00 61.79 60.59 2kk1 h SER 51 Cb -0.01 -0.03 -0.03 0.00 -0.44 0.00 0.00 62.40 61.90 2kk1 h SER 51 CO -0.10 0.25 0.11 0.00 -0.53 0.00 0.00 176.83 176.56 2kk1 h ALA 52 N 0.86 0.90 0.00 6.23 0.00 -0.44 -2.33 119.26 124.48 2kk1 h ALA 52 Ca 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2kk1 h ALA 52 Cb 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.71 2kk1 h ALA 52 CO -0.00 0.67 0.00 1.28 0.00 0.00 0.00 179.25 181.19 2kk1 n LEU 53 N -4.22 0.13 -0.98 0.00 4.77 0.16 -1.87 117.00 115.00 2kk1 n LEU 53 Ca 0.04 0.54 0.11 0.00 -0.03 0.00 0.00 56.01 56.67 2kk1 n LEU 53 Cb 0.29 -0.53 0.14 0.00 -2.33 0.00 0.00 43.42 41.00 2kk1 n LEU 53 CO 0.43 -0.37 0.64 0.35 -1.33 0.00 0.00 177.39 177.10 2kk1 n THR 54 N -1.65 0.25 -4.14 -5.08 -2.24 -0.88 -4.69 114.28 95.85 2kk1 n THR 54 Ca 0.02 -0.62 -0.14 0.00 -2.27 0.00 0.00 64.05 61.04 2kk1 n THR 54 Cb 0.14 1.22 -0.11 0.00 -2.10 0.00 0.00 70.33 69.49 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 -1.63 0.74 0.05 -0.78 -1.05 -0.78 -5.03 118.70 110.22 2kk1 s GLU 55 Ca 0.31 -1.04 -0.30 0.00 -0.15 0.00 0.00 54.97 53.79 2kk1 s GLU 55 Cb 0.20 -0.43 -0.09 0.00 -0.44 0.00 0.00 34.13 33.37 2kk1 s GLU 55 CO 0.28 0.06 1.88 -2.14 0.95 0.00 0.00 175.26 176.30 2kk1 s PRO 56 N -2.47 4.15 0.04 -4.83 0.02 -1.26 -4.84 135.00 125.80 2kk1 s PRO 56 Ca 0.01 2.55 -0.04 0.00 0.02 0.00 0.00 61.00 63.53 2kk1 s PRO 56 Cb -0.04 -3.96 -0.02 0.00 0.02 0.00 0.00 34.50 30.50 2kk1 s PRO 56 CO -0.00 -0.90 0.07 0.14 -0.33 0.00 0.00 177.00 175.97 2kk1 s VAL 57 N 3.86 0.15 0.33 3.83 -7.23 -1.26 -5.03 120.40 115.05 2kk1 s VAL 57 Ca 0.84 -1.21 -0.28 0.00 -1.81 0.00 0.00 61.98 59.52 2kk1 s VAL 57 Cb -0.42 -0.98 -0.09 0.00 0.56 0.00 0.00 36.38 35.44 2kk1 s VAL 57 CO 0.38 -0.67 1.15 -2.16 -0.31 0.00 0.00 175.10 173.49 2kk1 s PRO 58 N -2.83 4.38 0.18 4.82 0.04 -1.26 -4.28 135.00 136.05 2kk1 s PRO 58 Ca -0.03 1.85 -0.15 0.00 0.04 0.00 0.00 61.00 62.71 2kk1 s PRO 58 Cb 0.00 -2.96 0.16 0.00 0.04 0.00 0.00 34.50 31.75 2kk1 s PRO 58 CO -0.06 -0.04 1.67 -0.97 0.04 0.00 0.00 177.00 177.64 2kk1 h ASN 59 N 3.27 -0.32 -0.81 6.66 -0.73 -0.88 -1.59 115.58 121.18 2kk1 h ASN 59 Ca -0.48 0.13 0.11 0.00 1.87 0.00 0.00 56.30 57.93 2kk1 h ASN 59 Cb 1.22 0.25 -0.06 0.00 0.27 0.00 0.00 38.32 40.00 2kk1 h ASN 59 CO 0.65 -0.12 0.53 0.28 -0.37 0.00 0.00 177.43 178.40 2kk1 h SER 60 N 0.06 0.64 -0.26 1.15 0.02 -1.93 -0.93 113.55 112.30 2kk1 h SER 60 Ca 0.24 0.02 -0.07 0.00 -0.84 0.00 0.00 61.79 61.14 2kk1 h SER 60 Cb 0.36 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 2kk1 h SER 60 CO -0.45 0.37 -0.13 -0.61 -1.14 0.00 0.00 176.83 174.87 2kk1 h GLN 61 N 0.70 0.54 -0.48 3.45 4.15 -1.70 -2.42 115.11 119.35 2kk1 h GLN 61 Ca 0.38 -0.24 0.06 0.00 0.77 0.00 0.00 58.65 59.62 2kk1 h GLN 61 Cb 0.51 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.14 2kk1 h GLN 61 CO -0.15 0.79 0.20 -0.07 -1.93 0.00 0.00 178.83 177.68 2kk1 h LEU 62 N 0.26 0.25 -0.63 -2.39 3.38 -0.72 0.12 115.31 115.58 2kk1 h LEU 62 Ca 0.06 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 2kk1 h LEU 62 Cb 0.63 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.36 2kk1 h LEU 62 CO 0.04 0.18 0.31 0.58 0.09 0.00 0.00 178.44 179.63 2kk1 h VAL 63 N 0.40 1.22 0.15 1.22 2.07 -1.20 0.54 116.25 120.64 2kk1 h VAL 63 Ca 0.22 -0.60 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 2kk1 h VAL 63 Cb 0.19 0.45 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2kk1 h VAL 63 CO -0.20 0.25 -0.07 -0.78 0.02 0.00 0.00 177.57 176.79 2kk1 h ASP 64 N 0.87 -0.17 -0.05 0.57 3.58 -1.07 0.19 116.42 120.34 2kk1 h ASP 64 Ca 0.22 -0.37 -0.01 0.00 0.42 0.00 0.00 57.03 57.28 2kk1 h ASP 64 Cb 0.11 0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.20 2kk1 h ASP 64 CO -0.03 0.35 0.01 0.74 -2.88 0.00 0.00 179.24 177.43 2kk1 h THR 65 N -0.77 1.07 -0.05 2.25 2.02 -0.81 -0.46 112.91 116.17 2kk1 h THR 65 Ca -0.02 -0.25 -0.21 0.00 0.77 0.00 0.00 66.41 66.70 2kk1 h THR 65 Cb 0.53 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 67.93 2kk1 h THR 65 CO 0.03 0.08 -0.84 1.23 0.37 0.00 0.00 175.52 176.39 2kk1 h GLY 66 N 0.30 0.51 1.75 2.16 0.00 -0.90 -3.32 103.07 103.57 2kk1 h GLY 66 Ca 0.04 -0.81 -0.06 0.00 0.00 0.00 0.00 47.33 46.50 2kk1 h GLY 66 CO 0.00 0.72 -0.15 0.84 0.00 0.00 0.00 176.54 177.95 2kk1 h HIS 67 N 0.29 0.32 -0.05 5.60 6.17 0.98 -2.32 115.15 126.14 2kk1 h HIS 67 Ca -0.06 -0.04 -0.05 0.00 0.71 0.00 0.00 60.37 60.93 2kk1 h HIS 67 Cb 1.45 -0.09 -0.01 0.00 2.52 0.00 0.00 27.41 31.29 2kk1 h HIS 67 CO 0.06 0.45 -0.19 -0.56 0.71 0.00 0.00 177.93 178.40 2kk1 h GLN 68 N 0.29 0.08 -0.19 5.26 3.07 -1.41 -1.56 115.11 120.65 2kk1 h GLN 68 Ca 0.06 -0.02 -0.02 0.00 0.09 0.00 0.00 58.65 58.75 2kk1 h GLN 68 Cb 0.44 -0.01 -0.01 0.00 0.08 0.00 0.00 27.48 27.98 2kk1 h GLN 68 CO 0.03 0.27 0.01 -0.07 0.09 0.00 0.00 178.83 179.15 2kk1 h LEU 69 N 0.07 0.25 -0.96 0.06 -0.00 -1.56 -0.39 115.31 112.79 2kk1 h LEU 69 Ca 0.01 -0.03 -0.07 0.00 -0.00 0.00 0.00 57.88 57.80 2kk1 h LEU 69 Cb 0.38 -0.06 -0.02 0.00 -0.00 0.00 0.00 40.66 40.95 2kk1 h LEU 69 CO 0.03 0.30 0.01 -0.07 -0.00 0.00 0.00 178.44 178.70 2kk1 h LEU 70 N 0.27 0.73 0.21 1.67 -0.00 -1.33 0.13 115.31 117.01 2kk1 h LEU 70 Ca 0.07 -0.17 -0.01 0.00 -0.00 0.00 0.00 57.88 57.77 2kk1 h LEU 70 Cb 0.18 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 40.65 2kk1 h LEU 70 CO 0.00 0.79 -0.10 -0.78 -0.00 0.00 0.00 178.44 178.35 2kk1 h ASP 71 N 0.72 -0.24 -0.28 -0.43 1.82 -0.93 0.12 116.42 117.19 2kk1 h ASP 71 Ca 0.14 -0.09 -0.01 0.00 -0.39 0.00 0.00 57.03 56.69 2kk1 h ASP 71 Cb 0.43 0.06 -0.01 0.00 0.68 0.00 0.00 39.33 40.48 2kk1 h ASP 71 CO 0.02 -0.06 0.16 1.88 -1.61 0.00 0.00 179.24 179.63 2kk1 h TYR 72 N -0.42 0.38 -0.21 0.28 0.05 -1.06 -2.43 116.97 113.56 2kk1 h TYR 72 Ca -0.03 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.73 2kk1 h TYR 72 Cb 0.32 -0.12 -0.01 0.00 1.01 0.00 0.00 36.73 37.93 2kk1 h TYR 72 CO -0.02 0.32 0.07 0.00 -1.05 0.00 0.00 178.16 177.47 2kk1 h SER 74 N 0.17 0.00 0.08 0.00 0.87 -0.71 -0.66 113.55 113.30 2kk1 h SER 74 Ca 0.07 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.36 2kk1 h SER 74 Cb 0.23 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.18 2kk1 h SER 74 CO -0.00 0.04 -1.45 1.23 -0.53 0.00 0.00 176.83 176.12 2kk1 h GLY 75 N 0.18 0.19 1.55 5.77 0.00 -1.23 -3.40 103.07 106.12 2kk1 h GLY 75 Ca -0.00 -0.47 -0.10 0.00 0.00 0.00 0.00 47.33 46.76 2kk1 h GLY 75 CO 0.01 0.41 -0.25 -1.82 0.00 0.00 0.00 176.54 174.89 2kk1 h TYR 76 N -0.46 0.59 -0.48 5.60 3.20 -0.50 -2.97 116.97 121.95 2kk1 h TYR 76 Ca -0.34 -0.13 0.13 0.00 3.14 0.00 0.00 58.73 61.54 2kk1 h TYR 76 Cb 1.65 -0.14 -0.02 0.00 1.54 0.00 0.00 36.73 39.76 2kk1 h TYR 76 CO 0.11 0.73 0.34 -0.24 -1.64 0.00 0.00 178.16 177.46 2kk1 h VAL 77 N 0.46 0.78 -0.23 1.81 3.04 -1.33 0.08 116.25 120.86 2kk1 h VAL 77 Ca 0.07 -0.02 -0.09 0.00 -1.01 0.00 0.00 66.70 65.65 2kk1 h VAL 77 Cb 0.68 0.73 -0.01 0.00 -2.01 0.00 0.00 31.29 30.67 2kk1 h VAL 77 CO 0.05 0.01 -0.23 -0.78 -1.01 0.00 0.00 177.57 175.61 2kk1 h ASP 78 N 0.05 0.43 0.21 3.17 3.58 -1.75 -3.05 116.42 119.06 2kk1 h ASP 78 Ca 0.23 -0.14 0.00 0.00 0.42 0.00 0.00 57.03 57.54 2kk1 h ASP 78 Cb 0.85 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 41.78 2kk1 h ASP 78 CO -0.01 0.66 -0.35 0.00 -2.88 0.00 0.00 179.24 176.66 2kk1 s ILE 80 N -2.57 3.21 0.16 0.00 1.01 -0.94 -4.90 121.20 117.17 2kk1 s ILE 80 Ca 0.21 0.24 -0.04 0.00 0.00 0.00 0.00 60.65 61.06 2kk1 s ILE 80 Cb 0.19 -3.22 -0.12 0.00 0.01 0.00 0.00 42.46 39.32 2kk1 s ILE 80 CO 0.56 -0.09 1.40 1.55 0.00 0.00 0.00 174.94 178.36 2kk1 h PRO 81 N 12.27 0.50 -5.33 2.79 0.13 -1.91 -3.44 132.00 137.01 2kk1 h PRO 81 Ca -0.42 -0.41 -0.62 0.00 -0.87 0.00 0.00 66.00 63.69 2kk1 h PRO 81 Cb 1.21 0.09 -0.13 0.00 0.13 0.00 0.00 31.00 32.30 2kk1 h PRO 81 CO 0.97 1.04 -0.09 -0.65 -0.23 0.00 0.00 178.00 179.04 2kk1 s GLN 82 N -3.64 4.08 0.26 0.86 -0.21 -1.26 -4.96 119.66 114.78 2kk1 s GLN 82 Ca -0.07 0.25 -0.02 0.00 0.02 0.00 0.00 55.36 55.54 2kk1 s GLN 82 Cb 0.10 -3.63 0.33 0.00 1.00 0.00 0.00 33.01 30.81 2kk1 s GLN 82 CO 0.86 -0.28 1.77 1.15 -2.12 0.00 0.00 175.29 176.66 2kk1 h THR 83 N 5.33 1.24 -0.88 -0.19 2.02 -1.98 -0.91 112.91 117.55 2kk1 h THR 83 Ca -0.31 -0.95 0.15 0.00 0.77 0.00 0.00 66.41 66.07 2kk1 h THR 83 Cb 1.15 0.80 -0.09 0.00 -1.74 0.00 0.00 68.15 68.26 2kk1 h THR 83 CO 0.70 0.34 0.47 0.03 0.37 0.00 0.00 175.52 177.43 2kk1 h ARG 84 N 0.78 0.65 -0.05 6.66 2.47 -1.99 0.14 114.38 123.04 2kk1 h ARG 84 Ca 0.16 -0.04 -0.05 0.00 -1.26 0.00 0.00 59.98 58.79 2kk1 h ARG 84 Cb 0.41 -0.15 0.00 0.00 -1.65 0.00 0.00 29.97 28.58 2kk1 h ARG 84 CO 0.01 0.43 -0.18 -0.91 0.56 0.00 0.00 179.97 179.88 2kk1 h ASN 85 N 0.67 0.24 -0.86 7.04 4.21 -1.84 -3.27 115.58 121.77 2kk1 h ASN 85 Ca 0.48 -0.64 0.07 0.00 1.21 0.00 0.00 56.30 57.42 2kk1 h ASN 85 Cb 0.67 -0.07 -0.06 0.00 -1.12 0.00 0.00 38.32 37.74 2kk1 h ASN 85 CO -0.36 0.84 0.56 0.50 -1.29 0.00 0.00 177.43 177.68 2kk1 h LYS 86 N -0.34 0.91 0.41 0.81 3.64 -0.39 0.24 116.57 121.86 2kk1 h LYS 86 Ca -0.01 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.30 2kk1 h LYS 86 Cb 0.82 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 2kk1 h LYS 86 CO 0.04 0.60 -0.20 0.35 -2.27 0.00 0.00 179.45 177.97 2kk1 h PHE 87 N 0.94 -0.51 -0.61 1.91 3.57 -0.85 0.70 116.94 122.08 2kk1 h PHE 87 Ca 0.38 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.80 2kk1 h PHE 87 Cb 0.26 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.14 2kk1 h PHE 87 CO -0.00 -0.25 0.12 0.00 -2.23 0.00 0.00 178.31 175.95 2kk1 h ALA 88 N -0.14 1.06 0.16 2.41 0.00 -1.53 -1.96 119.26 119.27 2kk1 h ALA 88 Ca -0.06 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 2kk1 h ALA 88 Cb 0.49 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 2kk1 h ALA 88 CO 0.09 0.61 -0.10 0.35 0.00 0.00 0.00 179.25 180.21 2kk1 h PHE 89 N 0.93 -0.25 -0.08 0.00 3.57 -0.43 -0.13 116.94 120.54 2kk1 h PHE 89 Ca 0.19 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.70 2kk1 h PHE 89 Cb 0.37 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.19 2kk1 h PHE 89 CO 0.02 -0.16 0.02 0.00 -2.23 0.00 0.00 178.31 175.97 2kk1 h ARG 90 N -0.25 0.05 -0.58 1.11 2.47 -0.75 -1.05 114.38 115.37 2kk1 h ARG 90 Ca -0.01 -0.00 -0.05 0.00 -1.26 0.00 0.00 59.98 58.65 2kk1 h ARG 90 Cb 0.21 -0.01 -0.02 0.00 -1.65 0.00 0.00 29.97 28.49 2kk1 h ARG 90 CO 0.01 0.03 0.16 1.05 0.56 0.00 0.00 179.97 181.79 2kk1 h GLU 91 N 0.05 0.92 -0.56 0.04 -0.00 -1.29 -0.37 114.58 113.38 2kk1 h GLU 91 Ca 0.03 -0.21 -0.01 0.00 -0.00 0.00 0.00 59.36 59.17 2kk1 h GLU 91 Cb 0.02 -0.13 -0.03 0.00 -0.00 0.00 0.00 28.75 28.62 2kk1 h GLU 91 CO -0.04 0.84 0.33 0.00 -0.00 0.00 0.00 179.01 180.14 2kk1 h ALA 92 N 1.04 0.71 -0.60 1.06 0.00 -0.90 -1.81 119.26 118.76 2kk1 h ALA 92 Ca 0.19 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 2kk1 h ALA 92 Cb 0.32 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 2kk1 h ALA 92 CO -0.00 0.20 0.33 0.28 0.00 0.00 0.00 179.25 180.07 2kk1 h VAL 93 N 0.75 1.18 -0.93 0.00 2.07 -0.92 -2.19 116.25 116.21 2kk1 h VAL 93 Ca 0.20 -0.44 0.07 0.00 0.82 0.00 0.00 66.70 67.35 2kk1 h VAL 93 Cb 0.00 0.36 -0.07 0.00 -1.52 0.00 0.00 31.29 30.07 2kk1 h VAL 93 CO -0.04 0.20 0.58 0.28 0.02 0.00 0.00 177.57 178.61 2kk1 h SER 94 N 0.83 0.90 -0.39 0.57 0.02 -0.22 -0.32 113.55 114.95 2kk1 h SER 94 Ca 0.21 0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 61.17 2kk1 h SER 94 Cb 0.01 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.37 2kk1 h SER 94 CO -0.04 0.56 0.16 0.11 -1.14 0.00 0.00 176.83 176.48 2kk1 h LYS 95 N 1.03 0.57 0.04 3.45 6.56 -0.97 -2.10 116.57 125.15 2kk1 h LYS 95 Ca 0.41 -0.10 0.01 0.00 -1.06 0.00 0.00 60.65 59.92 2kk1 h LYS 95 Cb 0.23 -0.10 -0.02 0.00 -0.57 0.00 0.00 32.23 31.78 2kk1 h LYS 95 CO -0.19 0.53 -0.12 1.25 -2.06 0.00 0.00 179.45 178.86 2kk1 h LEU 96 N 0.48 -0.33 -0.49 2.94 5.85 -0.78 0.54 115.31 123.52 2kk1 h LEU 96 Ca 0.13 0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.84 2kk1 h LEU 96 Cb 0.17 0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 2kk1 h LEU 96 CO -0.01 -0.17 0.10 1.05 -0.34 0.00 0.00 178.44 179.07 2kk1 h GLU 97 N -0.22 0.79 -0.77 1.25 4.11 -1.12 -0.48 114.58 118.14 2kk1 h GLU 97 Ca 0.03 -0.20 -0.05 0.00 0.07 0.00 0.00 59.36 59.21 2kk1 h GLU 97 Cb 0.25 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 2kk1 h GLU 97 CO -0.09 0.78 0.30 -0.07 0.07 0.00 0.00 179.01 179.99 2kk1 h LEU 98 N 0.67 1.08 -0.32 3.06 3.38 -1.24 -1.74 115.31 120.20 2kk1 h LEU 98 Ca 0.15 -0.18 -0.18 0.00 0.09 0.00 0.00 57.88 57.76 2kk1 h LEU 98 Cb 0.35 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 2kk1 h LEU 98 CO 0.00 0.96 -0.52 -1.28 0.09 0.00 0.00 178.44 177.70 2kk1 h SER 99 N 1.12 0.98 -0.69 -0.43 0.87 -0.72 -2.62 113.55 112.07 2kk1 h SER 99 Ca 0.26 -0.51 -0.03 0.00 -1.23 0.00 0.00 61.79 60.27 2kk1 h SER 99 Cb 0.23 -0.28 -0.03 0.00 -0.44 0.00 0.00 62.40 61.88 2kk1 h SER 99 CO -0.02 1.32 0.30 -0.07 -0.53 0.00 0.00 176.83 177.82 2kk1 h LEU 100 N 0.69 0.93 -0.61 2.23 3.38 -0.95 0.37 115.31 121.36 2kk1 h LEU 100 Ca 0.02 -0.16 -0.15 0.00 0.09 0.00 0.00 57.88 57.69 2kk1 h LEU 100 Cb 1.13 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 2kk1 h LEU 100 CO 0.12 0.83 -0.54 0.06 0.09 0.00 0.00 178.44 179.00 2kk1 h GLN 101 N 0.97 0.44 0.07 1.13 3.07 -1.31 -2.72 115.11 116.76 2kk1 h GLN 101 Ca 0.23 -0.27 -0.25 0.00 0.09 0.00 0.00 58.65 58.45 2kk1 h GLN 101 Cb 0.18 0.03 0.00 0.00 0.08 0.00 0.00 27.48 27.77 2kk1 h GLN 101 CO -0.02 0.87 -1.09 1.05 0.09 0.00 0.00 178.83 179.73 2kk1 h GLU 102 N 0.34 0.30 0.24 0.06 4.11 -1.39 -3.32 114.58 114.94 2kk1 h GLU 102 Ca 0.01 -0.42 0.00 0.00 0.07 0.00 0.00 59.36 59.02 2kk1 h GLU 102 Cb 1.05 0.14 -0.02 0.00 0.50 0.00 0.00 28.75 30.43 2kk1 h GLU 102 CO 0.10 1.14 -0.22 1.25 0.07 0.00 0.00 179.01 181.35 2kk1 h LEU 103 N 0.13 -0.59 -2.56 3.06 5.85 -0.87 0.49 115.31 120.81 2kk1 h LEU 103 Ca -0.10 0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.68 2kk1 h LEU 103 Cb 1.77 0.20 -0.00 0.00 0.37 0.00 0.00 40.66 43.00 2kk1 h LEU 103 CO 0.18 -0.33 0.08 0.06 -0.34 0.00 0.00 178.44 178.09 2kk1 h GLN 104 N -0.49 0.00 0.00 1.25 3.07 -1.61 0.25 115.11 117.58 2kk1 h GLN 104 Ca -0.01 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.69 2kk1 h GLN 104 Cb 0.45 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.00 2kk1 h GLN 104 CO -0.04 0.00 -1.63 1.33 0.09 0.00 0.00 178.83 178.58 2kk1 n VAL 105 N -3.45 0.15 -0.01 1.86 0.24 -1.03 -4.67 118.33 111.42 2kk1 n VAL 105 Ca -0.02 -0.33 0.00 0.00 -2.04 0.00 0.00 64.34 61.95 2kk1 n VAL 105 Cb 0.16 0.04 0.00 0.00 -1.47 0.00 0.00 33.84 32.57 2kk1 n VAL 105 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 2kk1 n SER 106 N -2.04 1.96 -0.13 -1.34 7.64 0.17 -4.71 113.62 115.17 2kk1 n SER 106 Ca -0.05 -1.97 -0.12 0.00 1.01 0.00 0.00 58.87 57.74 2kk1 n SER 106 Cb 0.44 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.61 2kk1 n SER 106 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 2kk1 h SER 107 N 0.00 0.83 0.00 6.43 0.87 -0.66 -3.47 113.55 117.54 2kk1 h SER 107 Ca 0.00 -0.41 0.00 0.00 -1.23 0.00 0.00 61.79 60.15 2kk1 h SER 107 Cb 0.49 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 62.22 2kk1 h SER 107 CO 0.00 1.05 0.00 0.00 -0.53 0.00 0.00 176.83 177.35 2kk1 n ALA 108 N -2.48 0.00 -1.80 6.23 0.00 -1.26 -4.85 120.51 116.36 2kk1 n ALA 108 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.00 2kk1 n ALA 108 Cb 0.42 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.84 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 3.82 0.21 0.00 0.00 -1.26 -4.93 121.76 119.61 2kk1 s ALA 109 Ca 0.00 1.45 -0.06 0.00 0.00 0.00 0.00 51.96 53.35 2kk1 s ALA 109 Cb 0.00 -3.70 0.17 0.00 0.00 0.00 0.00 23.12 19.59 2kk1 s ALA 109 CO 0.00 -1.00 1.68 0.00 0.00 0.00 0.00 175.76 176.44 2kk1 h ALA 110 N 7.49 0.93 0.00 0.00 0.00 -1.96 -3.43 119.26 122.30 2kk1 h ALA 110 Ca -0.44 -0.30 -0.12 0.00 0.00 0.00 0.00 54.91 54.05 2kk1 h ALA 110 Cb 1.21 -0.21 -0.11 0.00 0.00 0.00 0.00 17.79 18.67 2kk1 h ALA 110 CO 0.94 0.64 0.00 0.41 0.00 0.00 0.00 179.25 181.24 2kk1 n GLY 111 N -0.48 -1.15 3.68 0.00 0.00 -1.26 -0.18 105.19 105.81 2kk1 n GLY 111 Ca 0.03 0.71 -0.38 0.00 0.00 0.00 0.00 46.02 46.38 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 0.08 5.24 0.05 1.61 1.01 -1.26 -4.26 120.40 122.86 2kk1 s VAL 112 Ca 0.20 0.62 -0.30 0.00 0.00 0.00 0.00 61.98 62.50 2kk1 s VAL 112 Cb 0.29 -3.69 -0.08 0.00 0.00 0.00 0.00 36.38 32.90 2kk1 s VAL 112 CO -0.18 0.29 1.74 -2.16 0.00 0.00 0.00 175.10 174.80 2kk1 s PRO 113 N 1.09 4.17 -1.80 2.72 0.04 -1.26 -2.92 135.00 137.04 2kk1 s PRO 113 Ca 0.17 2.40 0.00 0.00 0.04 0.00 0.00 61.00 63.62 2kk1 s PRO 113 Cb -0.14 -3.76 0.00 0.00 0.04 0.00 0.00 34.50 30.64 2kk1 s PRO 113 CO 0.07 -0.81 0.00 0.41 0.04 0.00 0.00 177.00 176.71 2kk1 n GLY 114 N 4.16 0.19 0.07 0.56 0.00 -1.26 -4.91 105.19 103.99 2kk1 n GLY 114 Ca 0.17 -0.06 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 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 1.44 -3.21 2.61 1.03 -1.96 -3.46 112.91 109.36 2kk1 h THR 115 Ca -0.45 -1.76 -0.63 0.00 -0.01 0.00 0.00 66.41 63.55 2kk1 h THR 115 Cb 1.33 2.57 -0.15 0.00 -1.07 0.00 0.00 68.15 70.83 2kk1 h THR 115 CO 0.56 0.43 -0.57 0.20 -0.01 0.00 0.00 175.52 176.14 2kk1 s ASN 116 N -5.93 5.63 0.66 0.00 0.01 -1.26 -4.98 114.94 109.08 2kk1 s ASN 116 Ca -0.16 0.14 0.37 0.00 -0.71 0.00 0.00 52.86 52.50 2kk1 s ASN 116 Cb -0.01 -1.88 2.03 0.00 0.41 0.00 0.00 41.25 41.80 2kk1 s ASN 116 CO 0.61 0.24 2.15 1.55 -1.51 0.00 0.00 177.10 180.15 2kk1 h PRO 117 N 6.19 0.00 -1.00 -0.60 0.13 -2.01 -1.38 132.00 133.32 2kk1 h PRO 117 Ca -0.42 0.00 0.15 0.00 -0.87 0.00 0.00 66.00 64.87 2kk1 h PRO 117 Cb 1.18 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.22 2kk1 h PRO 117 CO 0.66 0.00 0.62 0.28 -0.23 0.00 0.00 178.00 179.33 2kk1 h VAL 118 N 0.00 0.83 -0.77 1.56 2.07 -1.98 -0.10 116.25 117.85 2kk1 h VAL 118 Ca 0.00 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.20 2kk1 h VAL 118 Cb 0.33 -0.14 -0.04 0.00 -1.52 0.00 0.00 31.29 29.92 2kk1 h VAL 118 CO -0.00 0.16 0.42 -0.07 0.02 0.00 0.00 177.57 178.10 2kk1 h LEU 119 N 0.89 0.97 -0.78 2.57 3.38 -1.66 -0.57 115.31 120.10 2kk1 h LEU 119 Ca 0.53 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 58.36 2kk1 h LEU 119 Cb 0.67 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.14 2kk1 h LEU 119 CO -0.31 0.80 0.33 -1.13 0.09 0.00 0.00 178.44 178.21 2kk1 h ASN 120 N 1.07 1.07 0.06 -0.43 -1.24 -1.25 -0.45 115.58 114.41 2kk1 h ASN 120 Ca 0.27 -0.16 -0.00 0.00 0.71 0.00 0.00 56.30 57.11 2kk1 h ASN 120 Cb 0.05 -0.28 0.00 0.00 0.73 0.00 0.00 38.32 38.82 2kk1 h ASN 120 CO -0.04 0.94 -0.03 0.78 -1.29 0.00 0.00 177.43 177.79 2kk1 h ASN 121 N 1.13 -0.07 -0.31 1.15 2.35 -0.58 -1.28 115.58 117.97 2kk1 h ASN 121 Ca 0.26 0.00 0.06 0.00 -0.55 0.00 0.00 56.30 56.08 2kk1 h ASN 121 Cb 0.19 0.02 -0.06 0.00 0.05 0.00 0.00 38.32 38.52 2kk1 h ASN 121 CO -0.02 -0.05 -0.07 -0.07 -1.65 0.00 0.00 177.43 175.56 2kk1 h LEU 122 N -0.08 -0.28 -0.20 1.61 3.38 -0.90 -0.12 115.31 118.72 2kk1 h LEU 122 Ca -0.01 0.09 0.05 0.00 0.09 0.00 0.00 57.88 58.11 2kk1 h LEU 122 Cb 0.06 0.19 -0.06 0.00 0.09 0.00 0.00 40.66 40.94 2kk1 h LEU 122 CO 0.01 -0.10 -0.16 0.25 0.09 0.00 0.00 178.44 178.53 2kk1 h LEU 123 N 0.01 -0.53 -0.49 1.67 5.85 -0.89 0.85 115.31 121.78 2kk1 h LEU 123 Ca 0.15 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.99 2kk1 h LEU 123 Cb 0.23 0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.49 2kk1 h LEU 123 CO -0.32 -0.21 0.31 -1.28 -0.34 0.00 0.00 178.44 176.61 2kk1 h SER 124 N -0.17 0.53 -0.19 1.25 0.87 -0.91 -1.63 113.55 113.30 2kk1 h SER 124 Ca 0.12 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.66 2kk1 h SER 124 Cb 0.35 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.18 2kk1 h SER 124 CO -0.30 0.38 0.08 0.00 -0.53 0.00 0.00 176.83 176.46 2kk1 h VAL 126 N 0.16 1.19 -0.49 0.00 2.07 -0.74 0.55 116.25 118.99 2kk1 h VAL 126 Ca 0.06 -0.41 -0.01 0.00 0.82 0.00 0.00 66.70 67.16 2kk1 h VAL 126 Cb 0.16 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.15 2kk1 h VAL 126 CO -0.01 0.20 0.25 1.56 0.02 0.00 0.00 177.57 179.60 2kk1 h GLN 127 N 0.93 0.67 0.23 1.57 4.20 -1.17 -1.22 115.11 120.32 2kk1 h GLN 127 Ca 0.25 -0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.87 2kk1 h GLN 127 Cb -0.04 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 27.60 2kk1 h GLN 127 CO -0.05 0.51 -0.11 1.49 -0.67 0.00 0.00 178.83 180.00 2kk1 h GLU 128 N 0.68 -0.30 -0.32 1.46 4.57 -0.49 -2.60 114.58 117.58 2kk1 h GLU 128 Ca 0.17 0.02 0.07 0.00 -1.18 0.00 0.00 59.36 58.44 2kk1 h GLU 128 Cb 0.04 0.07 -0.06 0.00 -0.16 0.00 0.00 28.75 28.64 2kk1 h GLU 128 CO -0.03 0.05 -0.10 0.82 -1.18 0.00 0.00 179.01 178.58 2kk1 h ILE 129 N -0.74 0.64 -0.99 2.32 2.04 -0.74 -0.62 117.51 119.42 2kk1 h ILE 129 Ca -0.03 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.85 2kk1 h ILE 129 Cb 0.50 0.64 -0.05 0.00 -0.74 0.00 0.00 36.82 37.16 2kk1 h ILE 129 CO 0.05 0.00 0.65 0.77 0.00 0.00 0.00 178.15 179.63 2kk1 h SER 130 N -0.03 1.12 -0.58 1.72 4.64 -1.32 -2.57 113.55 116.52 2kk1 h SER 130 Ca 0.16 -0.02 -0.05 0.00 -0.47 0.00 0.00 61.79 61.40 2kk1 h SER 130 Cb 0.27 -0.27 -0.02 0.00 -0.31 0.00 0.00 62.40 62.06 2kk1 h SER 130 CO -0.35 0.79 0.15 -0.78 -0.87 0.00 0.00 176.83 175.78 2kk1 h ASP 131 N 1.31 0.87 -0.69 4.97 3.58 -0.91 -3.00 116.42 122.55 2kk1 h ASP 131 Ca 0.37 -0.22 0.06 0.00 0.42 0.00 0.00 57.03 57.66 2kk1 h ASP 131 Cb -0.10 -0.23 -0.04 0.00 1.72 0.00 0.00 39.33 40.68 2kk1 h ASP 131 CO -0.10 0.87 0.45 0.58 -2.88 0.00 0.00 179.24 178.16 2kk1 h VAL 132 N 0.83 1.03 0.00 2.25 2.07 -0.74 -0.13 116.25 121.56 2kk1 h VAL 132 Ca 0.18 -0.25 0.00 0.00 0.82 0.00 0.00 66.70 67.45 2kk1 h VAL 132 Cb 0.33 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 30.33 2kk1 h VAL 132 CO -0.00 0.13 0.00 0.58 0.02 0.00 0.00 177.57 178.30 2kk1 h VAL 133 N 0.73 0.00 -0.17 2.57 2.07 -1.38 -2.92 116.25 117.16 2kk1 h VAL 133 Ca 0.29 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.38 2kk1 h VAL 133 Cb 0.22 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 2kk1 h VAL 133 CO -0.09 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.50 2kk1 n GLN 134 N -2.72 1.96 0.00 1.57 6.02 -0.07 -5.14 117.38 119.00 2kk1 n GLN 134 Ca 0.02 -1.43 0.14 0.00 -0.01 0.00 0.00 57.00 55.72 2kk1 n GLN 134 Cb 0.30 -1.44 0.50 0.00 1.02 0.00 0.00 30.24 30.61 2kk1 n GLN 134 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59