#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 1.33 3.55 3.17 0.00 -1.26 -5.08 105.19 106.90 2kk1 n GLY 2 Ca 0.00 -0.42 -0.35 0.00 0.00 0.00 0.00 46.02 45.26 2kk1 n GLY 2 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2kk1 s HIS 3 N -2.00 1.83 -0.54 1.61 4.02 -1.26 -4.91 115.29 114.04 2kk1 s HIS 3 Ca 0.00 0.54 -0.26 0.00 1.02 0.00 0.00 55.06 56.36 2kk1 s HIS 3 Cb 0.00 -4.17 -0.06 0.00 -1.02 0.00 0.00 32.58 27.34 2kk1 s HIS 3 CO 0.00 -2.06 2.26 -3.38 1.02 0.00 0.00 174.74 172.58 2kk1 s HIS 4 N 8.85 1.24 0.00 1.40 0.00 -1.26 -4.62 115.29 120.90 2kk1 s HIS 4 Ca 0.64 1.37 0.00 0.00 -3.00 0.00 0.00 55.06 54.07 2kk1 s HIS 4 Cb -0.09 -3.72 0.00 0.00 -4.00 0.00 0.00 32.58 24.77 2kk1 s HIS 4 CO 0.10 -2.42 0.26 -2.39 -1.00 0.00 0.00 174.74 169.29 2kk1 n HIS 5 N 15.19 0.00 -2.41 0.38 -0.00 -1.26 -5.01 115.22 122.11 2kk1 n HIS 5 Ca 0.33 -0.02 -0.38 0.00 -0.00 0.00 0.00 57.72 57.65 2kk1 n HIS 5 Cb 0.54 -0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.50 2kk1 n HIS 5 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kk1 s HIS 6 N -0.04 2.45 0.00 -1.40 0.00 -1.26 -4.31 115.29 110.73 2kk1 s HIS 6 Ca 0.00 -0.78 0.00 0.00 -3.00 0.00 0.00 55.06 51.28 2kk1 s HIS 6 Cb 0.00 -4.51 0.00 0.00 -4.00 0.00 0.00 32.58 24.07 2kk1 s HIS 6 CO 0.00 -1.70 0.71 -2.39 -1.00 0.00 0.00 174.74 170.36 2kk1 n HIS 7 N 10.36 0.00 -3.49 0.38 -0.00 -1.26 -5.04 115.22 116.17 2kk1 n HIS 7 Ca 0.44 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.90 2kk1 n HIS 7 Cb 0.47 0.08 0.00 0.00 -0.00 0.00 0.00 29.99 30.55 2kk1 n HIS 7 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kk1 n HIS 8 N 0.00 -1.89 -3.86 -1.40 -0.00 -1.26 -4.89 115.22 101.93 2kk1 n HIS 8 Ca 0.00 0.57 -0.05 0.00 -0.00 0.00 0.00 57.72 58.25 2kk1 n HIS 8 Cb 0.60 -3.27 0.02 0.00 -0.00 0.00 0.00 29.99 27.34 2kk1 n HIS 8 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.34 174.80 2kk1 s SER 9 N -2.86 -0.00 -0.00 0.26 1.04 -1.26 -5.18 113.70 105.70 2kk1 s SER 9 Ca 0.46 -0.78 0.04 0.00 0.48 0.00 0.00 55.95 56.15 2kk1 s SER 9 Cb -0.24 0.59 -0.01 0.00 0.10 0.00 0.00 66.02 66.46 2kk1 s SER 9 CO 0.57 -1.16 -0.11 -2.28 0.98 0.00 0.00 173.24 171.23 2kk1 s HIS 10 N -2.25 1.01 0.07 5.02 5.65 -1.26 -5.04 115.29 118.49 2kk1 s HIS 10 Ca 0.20 -0.22 -0.31 0.00 0.25 0.00 0.00 55.06 54.99 2kk1 s HIS 10 Cb -0.03 -0.64 -0.08 0.00 -1.18 0.00 0.00 32.58 30.65 2kk1 s HIS 10 CO 0.07 -0.01 1.52 -1.64 -0.65 0.00 0.00 174.74 174.03 2kk1 s MET 11 N -0.40 4.25 0.31 2.88 1.00 -1.26 -5.02 119.30 121.05 2kk1 s MET 11 Ca 0.04 2.18 0.04 0.00 0.00 0.00 0.00 55.69 57.95 2kk1 s MET 11 Cb -0.05 -3.48 -0.02 0.00 0.00 0.00 0.00 34.83 31.28 2kk1 s MET 11 CO -0.00 -0.62 0.46 0.00 0.00 0.00 0.00 175.02 174.86 2kk1 s ALA 12 N 2.12 3.94 -1.12 3.03 0.00 -1.26 -5.03 121.76 123.44 2kk1 s ALA 12 Ca 0.69 -1.20 -0.20 0.00 0.00 0.00 0.00 51.96 51.25 2kk1 s ALA 12 Cb -0.37 -1.84 0.08 0.00 0.00 0.00 0.00 23.12 20.99 2kk1 s ALA 12 CO 0.30 0.04 1.50 -0.80 0.00 0.00 0.00 175.76 176.80 2kk1 s ASN 13 N -4.07 6.70 0.00 0.00 0.01 -1.26 -4.63 114.94 111.69 2kk1 s ASN 13 Ca 0.40 -2.04 0.00 0.00 -0.71 0.00 0.00 52.86 50.50 2kk1 s ASN 13 Cb -0.09 -2.53 0.00 0.00 0.41 0.00 0.00 41.25 39.04 2kk1 s ASN 13 CO 0.32 -1.25 0.00 0.61 -1.51 0.00 0.00 177.10 175.28 2kk1 n GLY 14 N 5.88 1.53 3.55 0.66 0.00 -1.26 -4.89 105.19 110.66 2kk1 n GLY 14 Ca 0.37 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 46.05 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 1.82 -1.33 4.61 0.00 -1.26 -4.88 121.76 120.72 2kk1 s ALA 15 Ca 0.00 -0.83 -0.15 0.00 0.00 0.00 0.00 51.96 50.98 2kk1 s ALA 15 Cb 0.00 -4.41 -0.00 0.00 0.00 0.00 0.00 23.12 18.71 2kk1 s ALA 15 CO 0.00 -4.42 2.20 0.00 0.00 0.00 0.00 175.76 173.54 2kk1 n ALA 16 N 14.04 5.18 -2.30 0.00 0.00 -1.26 -4.50 120.51 131.67 2kk1 n ALA 16 Ca 0.31 -3.74 -0.15 0.00 0.00 0.00 0.00 53.44 49.86 2kk1 n ALA 16 Cb 0.50 -3.55 -0.01 0.00 0.00 0.00 0.00 19.45 16.39 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 4.16 -0.26 0.25 0.00 0.00 -1.26 -4.85 105.19 103.22 2kk1 n GLY 17 Ca 0.52 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.56 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 0.42 0.00 2.61 2.02 -1.97 0.27 112.91 116.25 2kk1 h THR 18 Ca -0.34 -0.03 -0.00 0.00 0.77 0.00 0.00 66.41 66.81 2kk1 h THR 18 Cb 1.22 0.34 -0.00 0.00 -1.74 0.00 0.00 68.15 67.96 2kk1 h THR 18 CO 0.41 0.01 -0.02 0.07 0.37 0.00 0.00 175.52 176.36 2kk1 h LYS 19 N 0.07 0.00 -0.35 6.66 2.10 -1.96 -2.17 116.57 120.93 2kk1 h LYS 19 Ca 0.34 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.99 2kk1 h LYS 19 Cb 0.55 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.88 2kk1 h LYS 19 CO -0.60 0.02 0.00 0.28 -2.00 0.00 0.00 179.45 177.15 2kk1 n VAL 20 N -4.16 1.24 -0.18 0.07 0.31 0.59 -3.99 118.33 112.21 2kk1 n VAL 20 Ca -0.03 -1.16 -0.08 0.00 -0.01 0.00 0.00 64.34 63.06 2kk1 n VAL 20 Cb 0.11 0.36 0.01 0.00 -0.91 0.00 0.00 33.84 33.41 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 2.09 0.66 0.00 3.52 0.00 0.05 -3.23 119.26 122.35 2kk1 h ALA 21 Ca 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.74 2kk1 h ALA 21 Cb 0.88 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.47 2kk1 h ALA 21 CO 0.04 0.29 -0.00 1.28 0.00 0.00 0.00 179.25 180.87 2kk1 n LEU 22 N -4.52 1.99 -3.18 0.00 4.77 -1.26 -4.99 117.00 109.80 2kk1 n LEU 22 Ca 0.02 -2.08 -0.20 0.00 -0.03 0.00 0.00 56.01 53.73 2kk1 n LEU 22 Cb 0.18 -0.05 -0.01 0.00 -2.33 0.00 0.00 43.42 41.21 2kk1 n LEU 22 CO 0.38 0.51 -0.06 0.54 -1.33 0.00 0.00 177.39 177.44 2kk1 n ARG 23 N -0.60 -2.94 0.09 3.23 1.74 -1.22 -4.83 116.66 112.13 2kk1 n ARG 23 Ca 0.02 0.40 0.13 0.00 -0.77 0.00 0.00 57.85 57.63 2kk1 n ARG 23 Cb 0.30 -5.06 0.30 0.00 -1.02 0.00 0.00 32.46 26.99 2kk1 n ARG 23 CO 0.00 0.00 0.00 0.87 -1.52 0.00 0.00 177.63 176.98 2kk1 h LYS 24 N -0.67 0.00 -5.15 5.56 1.79 -1.92 -3.44 116.57 112.75 2kk1 h LYS 24 Ca -0.36 0.00 -0.65 0.00 -2.18 0.00 0.00 60.65 57.46 2kk1 h LYS 24 Cb 1.24 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 31.63 2kk1 h LYS 24 CO 0.46 0.00 -0.73 0.95 -1.08 0.00 0.00 179.45 179.05 2kk1 s THR 25 N -3.13 3.37 0.29 -0.16 -4.23 -1.26 -5.12 115.64 105.40 2kk1 s THR 25 Ca 0.09 -0.52 -0.07 0.00 -1.18 0.00 0.00 61.69 60.00 2kk1 s THR 25 Cb 0.13 -2.49 -0.06 0.00 1.34 0.00 0.00 72.50 71.42 2kk1 s THR 25 CO 0.65 0.47 0.58 -0.54 -0.54 0.00 0.00 174.62 175.24 2kk1 s LYS 26 N 0.94 3.71 0.00 3.99 1.02 -1.26 -4.91 119.74 123.23 2kk1 s LYS 26 Ca -0.01 0.17 0.00 0.00 0.02 0.00 0.00 55.97 56.15 2kk1 s LYS 26 Cb -0.15 -2.61 0.00 0.00 -0.52 0.00 0.00 37.83 34.56 2kk1 s LYS 26 CO 0.00 0.21 0.00 0.00 -0.92 0.00 0.00 175.35 174.65 2kk1 n GLN 27 N -0.71 0.00 -3.64 1.68 10.64 -1.26 -5.12 117.38 118.98 2kk1 n GLN 27 Ca -0.00 0.00 -0.09 0.00 -1.83 0.00 0.00 57.00 55.08 2kk1 n GLN 27 Cb 0.53 -0.45 -0.07 0.00 -0.86 0.00 0.00 30.24 29.40 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 -1.87 -1.96 0.53 2.61 0.00 -1.26 -5.03 121.76 114.78 2kk1 s ALA 28 Ca 0.00 2.04 0.24 0.00 0.00 0.00 0.00 51.96 54.23 2kk1 s ALA 28 Cb 0.00 -1.41 1.38 0.00 0.00 0.00 0.00 23.12 23.09 2kk1 s ALA 28 CO 0.00 -0.30 2.03 0.00 0.00 0.00 0.00 175.76 177.49 2kk1 h ALA 29 N 5.06 2.37 0.00 0.00 0.00 -2.00 0.65 119.26 125.34 2kk1 h ALA 29 Ca -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.61 2kk1 h ALA 29 Cb 1.18 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.00 2kk1 h ALA 29 CO 0.11 -0.51 0.00 0.93 0.00 0.00 0.00 179.25 179.79 2kk1 h GLU 30 N 0.00 0.00 0.00 0.00 5.08 -2.06 -3.18 114.58 114.41 2kk1 h GLU 30 Ca 0.19 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.55 2kk1 h GLU 30 Cb 0.79 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.04 2kk1 h GLU 30 CO -0.00 0.00 -0.06 1.17 -1.00 0.00 0.00 179.01 179.12 2kk1 n LYS 31 N -2.86 3.67 -2.11 2.33 4.81 0.01 -4.98 118.16 119.04 2kk1 n LYS 31 Ca -0.02 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 57.07 2kk1 n LYS 31 Cb 0.11 -0.33 -0.04 0.00 0.02 0.00 0.00 35.03 34.80 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 -0.60 3.43 0.13 3.15 1.01 0.00 -4.82 121.20 123.51 2kk1 s ILE 32 Ca 0.00 0.03 0.28 0.00 0.00 0.00 0.00 60.65 60.96 2kk1 s ILE 32 Cb 0.00 -4.08 0.29 0.00 0.01 0.00 0.00 42.46 38.68 2kk1 s ILE 32 CO 0.00 -1.04 1.89 -1.28 0.00 0.00 0.00 174.94 174.51 2kk1 h SER 33 N 13.38 0.00 0.96 3.58 0.87 -1.91 -3.22 113.55 127.22 2kk1 h SER 33 Ca -0.15 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.36 2kk1 h SER 33 Cb 1.11 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.07 2kk1 h SER 33 CO 1.23 0.14 -0.48 0.00 -0.53 0.00 0.00 176.83 177.19 2kk1 h ALA 34 N 1.86 -1.32 0.00 6.23 0.00 -1.96 -2.49 119.26 121.59 2kk1 h ALA 34 Ca -0.00 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.61 2kk1 h ALA 34 Cb 0.64 0.53 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 2kk1 h ALA 34 CO 0.02 -1.24 -0.06 0.22 0.00 0.00 0.00 179.25 178.19 2kk1 h ASP 35 N -1.31 0.00 0.35 0.00 3.58 -1.90 -1.67 116.42 115.47 2kk1 h ASP 35 Ca -0.13 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.27 2kk1 h ASP 35 Cb 1.01 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.05 2kk1 h ASP 35 CO 0.21 0.06 -0.21 0.50 -2.88 0.00 0.00 179.24 176.91 2kk1 h LYS 36 N 0.00 0.00 -5.91 0.28 3.11 -1.48 -3.43 116.57 109.15 2kk1 h LYS 36 Ca -0.00 0.00 -0.57 0.00 -2.81 0.00 0.00 60.65 57.27 2kk1 h LYS 36 Cb 0.16 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.39 2kk1 h LYS 36 CO 0.01 0.21 1.52 -0.89 -2.81 0.00 0.00 179.45 177.49 2kk1 n ILE 37 N -3.93 0.25 -2.76 2.00 2.08 -0.63 -4.96 119.36 111.41 2kk1 n ILE 37 Ca -0.02 -0.53 -0.27 0.00 0.56 0.00 0.00 62.75 62.49 2kk1 n ILE 37 Cb 0.30 -2.59 -0.01 0.00 -0.75 0.00 0.00 39.64 36.59 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 9.09 6.30 0.10 4.38 0.01 -1.26 -4.85 113.70 127.47 2kk1 s SER 38 Ca 1.01 0.89 -0.32 0.00 1.31 0.00 0.00 55.95 58.84 2kk1 s SER 38 Cb -0.32 -2.23 -0.12 0.00 0.21 0.00 0.00 66.02 63.56 2kk1 s SER 38 CO 0.34 -0.51 1.59 0.50 0.41 0.00 0.00 173.24 175.56 2kk1 h LYS 39 N 0.45 -0.70 0.00 12.44 3.64 -1.99 -2.24 116.57 128.17 2kk1 h LYS 39 Ca -0.47 0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 58.92 2kk1 h LYS 39 Cb 1.20 0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 33.18 2kk1 h LYS 39 CO 0.62 -0.47 -0.17 1.05 -2.27 0.00 0.00 179.45 178.21 2kk1 h GLU 40 N -0.73 0.00 -0.34 1.90 4.11 -1.99 -2.22 114.58 115.31 2kk1 h GLU 40 Ca -0.00 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.42 2kk1 h GLU 40 Cb 0.71 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 2kk1 h GLU 40 CO -0.17 0.17 0.20 0.00 0.07 0.00 0.00 179.01 179.28 2kk1 h ALA 41 N 1.83 0.43 -0.30 1.06 0.00 -1.83 -1.05 119.26 119.40 2kk1 h ALA 41 Ca -0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2kk1 h ALA 41 Cb 0.30 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 2kk1 h ALA 41 CO 0.02 -0.06 0.08 1.25 0.00 0.00 0.00 179.25 180.54 2kk1 h LEU 42 N 0.44 0.46 -0.35 0.00 6.46 -1.04 -2.55 115.31 118.73 2kk1 h LEU 42 Ca 0.12 -0.22 0.05 0.00 -0.12 0.00 0.00 57.88 57.71 2kk1 h LEU 42 Cb 0.02 -0.12 -0.04 0.00 -0.73 0.00 0.00 40.66 39.79 2kk1 h LEU 42 CO -0.02 0.56 0.09 -0.07 -0.62 0.00 0.00 178.44 178.37 2kk1 h LEU 43 N 0.33 0.06 -0.67 2.25 3.38 -1.20 -1.30 115.31 118.16 2kk1 h LEU 43 Ca 0.10 0.05 -0.09 0.00 0.09 0.00 0.00 57.88 58.02 2kk1 h LEU 43 Cb 0.28 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 2kk1 h LEU 43 CO -0.00 0.07 0.03 -0.33 0.09 0.00 0.00 178.44 178.30 2kk1 h GLU 44 N 0.22 1.06 -0.88 1.13 4.39 -1.20 0.23 114.58 119.53 2kk1 h GLU 44 Ca 0.16 -0.32 0.01 0.00 0.34 0.00 0.00 59.36 59.55 2kk1 h GLU 44 Cb 0.16 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 28.66 2kk1 h GLU 44 CO -0.19 1.02 0.59 0.00 -1.16 0.00 0.00 179.01 179.26 2kk1 h ALA 46 N 1.45 0.64 -0.90 0.00 0.00 -0.83 -3.19 119.26 116.44 2kk1 h ALA 46 Ca 0.33 -0.55 0.09 0.00 0.00 0.00 0.00 54.91 54.77 2kk1 h ALA 46 Cb -0.13 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 17.53 2kk1 h ALA 46 CO -0.07 0.72 0.58 0.22 0.00 0.00 0.00 179.25 180.69 2kk1 h ASP 47 N 0.37 0.84 -0.53 0.00 3.58 0.23 -0.60 116.42 120.31 2kk1 h ASP 47 Ca -0.01 0.02 0.08 0.00 0.42 0.00 0.00 57.03 57.54 2kk1 h ASP 47 Cb 1.19 -0.16 -0.06 0.00 1.72 0.00 0.00 39.33 42.02 2kk1 h ASP 47 CO 0.11 0.51 0.17 -0.07 -2.88 0.00 0.00 179.24 177.08 2kk1 h LEU 48 N 0.94 0.14 -0.80 2.28 3.38 -1.33 -1.94 115.31 117.98 2kk1 h LEU 48 Ca 0.41 0.07 -0.05 0.00 0.09 0.00 0.00 57.88 58.40 2kk1 h LEU 48 Cb 0.34 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 2kk1 h LEU 48 CO -0.17 0.10 0.29 -0.07 0.09 0.00 0.00 178.44 178.68 2kk1 h LEU 49 N 0.33 1.09 -0.61 1.67 4.07 -1.23 0.16 115.31 120.79 2kk1 h LEU 49 Ca 0.26 -0.18 0.10 0.00 0.08 0.00 0.00 57.88 58.14 2kk1 h LEU 49 Cb 0.31 -0.28 -0.07 0.00 1.08 0.00 0.00 40.66 41.69 2kk1 h LEU 49 CO -0.28 0.98 0.22 -1.28 -1.08 0.00 0.00 178.44 176.99 2kk1 h SER 50 N 1.14 0.20 0.01 -0.43 0.87 -0.52 -0.18 113.55 114.64 2kk1 h SER 50 Ca 0.26 0.08 -0.04 0.00 -1.23 0.00 0.00 61.79 60.86 2kk1 h SER 50 Cb 0.24 0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.28 2kk1 h SER 50 CO -0.02 0.12 -0.15 -1.28 -0.53 0.00 0.00 176.83 174.97 2kk1 h SER 51 N 0.39 0.12 -0.43 6.23 0.87 -1.25 -3.34 113.55 116.13 2kk1 h SER 51 Ca 0.31 -0.83 -0.00 0.00 -1.23 0.00 0.00 61.79 60.04 2kk1 h SER 51 Cb 0.40 -0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.30 2kk1 h SER 51 CO -0.32 0.94 0.28 0.00 -0.53 0.00 0.00 176.83 177.19 2kk1 h ALA 52 N 0.18 1.65 0.00 6.23 0.00 -0.75 -2.01 119.26 124.56 2kk1 h ALA 52 Ca -0.02 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 2kk1 h ALA 52 Cb 0.97 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 2kk1 h ALA 52 CO 0.03 0.31 -0.15 -0.07 0.00 0.00 0.00 179.25 179.37 2kk1 h LEU 53 N 0.61 0.00 0.01 0.00 3.38 -1.18 -3.24 115.31 114.88 2kk1 h LEU 53 Ca 0.16 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.85 2kk1 h LEU 53 Cb -0.04 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.67 2kk1 h LEU 53 CO -0.03 0.15 -1.57 0.71 0.09 0.00 0.00 178.44 177.79 2kk1 h THR 54 N 0.00 1.02 -2.70 0.22 1.35 -1.49 -3.45 112.91 107.86 2kk1 h THR 54 Ca -0.00 -2.84 -0.49 0.00 -0.55 0.00 0.00 66.41 62.53 2kk1 h THR 54 Cb 0.77 2.51 -0.00 0.00 -1.73 0.00 0.00 68.15 69.70 2kk1 h THR 54 CO 0.02 0.60 -0.27 -1.83 -0.25 0.00 0.00 175.52 173.79 2kk1 s GLU 55 N -2.62 3.49 -0.06 4.72 -1.05 -1.11 -4.95 118.70 117.12 2kk1 s GLU 55 Ca -0.04 -0.41 -0.30 0.00 -0.15 0.00 0.00 54.97 54.07 2kk1 s GLU 55 Cb 0.08 -2.75 -0.05 0.00 -0.44 0.00 0.00 34.13 30.98 2kk1 s GLU 55 CO 0.82 0.26 1.63 -2.14 0.95 0.00 0.00 175.26 176.79 2kk1 s PRO 56 N -4.01 4.18 0.09 -4.83 0.02 -1.26 -4.83 135.00 124.36 2kk1 s PRO 56 Ca 0.39 2.15 -0.05 0.00 0.02 0.00 0.00 61.00 63.50 2kk1 s PRO 56 Cb -0.10 -3.98 -0.02 0.00 0.02 0.00 0.00 34.50 30.43 2kk1 s PRO 56 CO 0.33 -0.85 0.11 0.14 -0.33 0.00 0.00 177.00 176.40 2kk1 s VAL 57 N 4.03 0.16 0.25 3.83 -7.23 -1.26 -5.01 120.40 115.17 2kk1 s VAL 57 Ca 0.72 -1.50 -0.30 0.00 -1.81 0.00 0.00 61.98 59.10 2kk1 s VAL 57 Cb -0.32 -1.53 -0.10 0.00 0.56 0.00 0.00 36.38 34.98 2kk1 s VAL 57 CO 0.29 -0.71 1.39 -2.16 -0.31 0.00 0.00 175.10 173.59 2kk1 s PRO 58 N -3.91 4.31 0.33 4.82 0.04 -1.26 -4.35 135.00 134.98 2kk1 s PRO 58 Ca 0.09 2.23 0.03 0.00 0.04 0.00 0.00 61.00 63.40 2kk1 s PRO 58 Cb 0.06 -3.12 0.63 0.00 0.04 0.00 0.00 34.50 32.11 2kk1 s PRO 58 CO -0.08 -0.34 1.93 -0.91 0.04 0.00 0.00 177.00 177.64 2kk1 h ASN 59 N 4.84 0.79 -0.71 6.66 -0.26 -1.29 -1.00 115.58 124.61 2kk1 h ASN 59 Ca -0.46 0.01 0.11 0.00 -0.56 0.00 0.00 56.30 55.39 2kk1 h ASN 59 Cb 1.22 -0.16 -0.08 0.00 -1.06 0.00 0.00 38.32 38.24 2kk1 h ASN 59 CO 0.76 0.51 0.32 -1.28 -1.06 0.00 0.00 177.43 176.67 2kk1 h SER 60 N 0.89 0.36 -0.47 5.81 0.87 -1.92 -0.93 113.55 118.17 2kk1 h SER 60 Ca 0.35 0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 60.98 2kk1 h SER 60 Cb 0.23 0.03 -0.02 0.00 -0.44 0.00 0.00 62.40 62.20 2kk1 h SER 60 CO -0.13 0.19 0.25 -0.61 -0.53 0.00 0.00 176.83 176.00 2kk1 h GLN 61 N 0.52 0.66 -0.05 2.24 4.15 -1.58 -0.51 115.11 120.54 2kk1 h GLN 61 Ca 0.36 -0.08 0.01 0.00 0.77 0.00 0.00 58.65 59.72 2kk1 h GLN 61 Cb 0.46 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 28.01 2kk1 h GLN 61 CO -0.32 0.53 -0.04 -0.07 -1.93 0.00 0.00 178.83 177.00 2kk1 h LEU 62 N 0.61 -0.11 -0.03 -2.39 3.38 -1.02 0.10 115.31 115.86 2kk1 h LEU 62 Ca 0.16 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.16 2kk1 h LEU 62 Cb 0.07 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.88 2kk1 h LEU 62 CO -0.03 -0.05 0.00 0.58 0.09 0.00 0.00 178.44 179.04 2kk1 h VAL 63 N -0.04 1.21 -0.11 1.22 2.07 -1.11 -0.12 116.25 119.37 2kk1 h VAL 63 Ca 0.03 -0.64 -0.01 0.00 0.82 0.00 0.00 66.70 66.91 2kk1 h VAL 63 Cb 0.09 1.60 -0.00 0.00 -1.52 0.00 0.00 31.29 31.45 2kk1 h VAL 63 CO -0.07 0.17 0.04 -0.78 0.02 0.00 0.00 177.57 176.95 2kk1 h ASP 64 N -0.21 0.15 -0.78 0.57 3.58 -1.06 0.37 116.42 119.04 2kk1 h ASP 64 Ca 0.01 -0.17 -0.04 0.00 0.42 0.00 0.00 57.03 57.24 2kk1 h ASP 64 Cb 0.27 -0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.25 2kk1 h ASP 64 CO 0.00 0.28 0.32 0.74 -2.88 0.00 0.00 179.24 177.69 2kk1 h THR 65 N 0.01 1.26 0.00 2.25 2.02 -0.84 -2.62 112.91 114.99 2kk1 h THR 65 Ca 0.04 -0.81 -0.09 0.00 0.77 0.00 0.00 66.41 66.32 2kk1 h THR 65 Cb 0.18 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 66.89 2kk1 h THR 65 CO -0.00 0.33 -0.42 1.23 0.37 0.00 0.00 175.52 177.03 2kk1 h GLY 66 N 1.15 0.00 1.21 2.16 0.00 -0.83 -3.29 103.07 103.46 2kk1 h GLY 66 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.59 2kk1 h GLY 66 CO -0.02 0.00 0.50 0.84 0.00 0.00 0.00 176.54 177.86 2kk1 h HIS 67 N 0.00 1.02 -0.07 5.60 6.17 0.14 -2.00 115.15 126.01 2kk1 h HIS 67 Ca -0.00 0.01 -0.04 0.00 0.71 0.00 0.00 60.37 61.05 2kk1 h HIS 67 Cb 1.06 -0.34 -0.01 0.00 2.52 0.00 0.00 27.41 30.64 2kk1 h HIS 67 CO 0.00 0.66 -0.13 -0.56 0.71 0.00 0.00 177.93 178.61 2kk1 h GLN 68 N 1.08 0.10 -0.84 5.26 3.07 -1.63 -2.54 115.11 119.62 2kk1 h GLN 68 Ca 0.29 -0.02 0.17 0.00 0.09 0.00 0.00 58.65 59.18 2kk1 h GLN 68 Cb -0.08 -0.02 -0.06 0.00 0.08 0.00 0.00 27.48 27.40 2kk1 h GLN 68 CO -0.06 0.24 0.56 -0.07 0.09 0.00 0.00 178.83 179.59 2kk1 h LEU 69 N 0.10 0.44 -1.03 0.06 -0.00 -1.53 0.53 115.31 113.89 2kk1 h LEU 69 Ca 0.02 0.03 -0.07 0.00 -0.00 0.00 0.00 57.88 57.86 2kk1 h LEU 69 Cb 0.30 -0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 40.89 2kk1 h LEU 69 CO 0.02 0.21 -0.10 -0.07 -0.00 0.00 0.00 178.44 178.49 2kk1 h LEU 70 N 0.46 0.56 0.37 1.67 -0.00 -1.56 0.12 115.31 116.93 2kk1 h LEU 70 Ca 0.43 -0.15 -0.02 0.00 -0.00 0.00 0.00 57.88 58.14 2kk1 h LEU 70 Cb 0.97 -0.15 0.00 0.00 -0.00 0.00 0.00 40.66 41.48 2kk1 h LEU 70 CO -0.16 0.70 -0.18 -0.78 -0.00 0.00 0.00 178.44 178.02 2kk1 h ASP 71 N 0.53 -0.42 -0.26 -0.43 1.82 -1.02 -0.26 116.42 116.39 2kk1 h ASP 71 Ca 0.10 -0.08 0.06 0.00 -0.39 0.00 0.00 57.03 56.71 2kk1 h ASP 71 Cb 0.50 0.11 -0.06 0.00 0.68 0.00 0.00 39.33 40.56 2kk1 h ASP 71 CO 0.03 -0.17 -0.11 1.88 -1.61 0.00 0.00 179.24 179.26 2kk1 h TYR 72 N -0.66 -0.26 -0.29 0.28 -1.99 -1.29 -2.66 116.97 110.09 2kk1 h TYR 72 Ca -0.05 0.03 -0.02 0.00 2.00 0.00 0.00 58.73 60.68 2kk1 h TYR 72 Cb 0.47 0.16 -0.01 0.00 2.00 0.00 0.00 36.73 39.35 2kk1 h TYR 72 CO -0.01 -0.17 0.10 0.00 -0.00 0.00 0.00 178.16 178.07 2kk1 h SER 74 N 0.32 0.30 0.00 0.00 4.64 -0.93 -1.22 113.55 116.66 2kk1 h SER 74 Ca 0.10 -0.02 -0.06 0.00 -0.47 0.00 0.00 61.79 61.34 2kk1 h SER 74 Cb 0.23 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 62.24 2kk1 h SER 74 CO -0.00 0.26 -0.33 1.23 -0.87 0.00 0.00 176.83 177.12 2kk1 h GLY 75 N 0.44 0.00 1.67 -0.77 0.00 -1.30 -3.39 103.07 99.72 2kk1 h GLY 75 Ca 0.09 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.39 2kk1 h GLY 75 CO -0.01 0.00 0.06 -1.82 0.00 0.00 0.00 176.54 174.76 2kk1 h TYR 76 N -1.00 0.42 -0.95 5.60 3.20 -0.90 -3.08 116.97 120.26 2kk1 h TYR 76 Ca -0.08 -0.02 0.12 0.00 3.14 0.00 0.00 58.73 61.88 2kk1 h TYR 76 Cb 0.93 -0.13 -0.08 0.00 1.54 0.00 0.00 36.73 38.99 2kk1 h TYR 76 CO 0.18 0.39 0.60 -0.24 -1.64 0.00 0.00 178.16 177.45 2kk1 h VAL 77 N 0.42 0.91 0.00 1.81 3.04 -1.41 -0.06 116.25 120.95 2kk1 h VAL 77 Ca 0.10 -0.30 -0.05 0.00 -1.01 0.00 0.00 66.70 65.43 2kk1 h VAL 77 Cb 0.19 -0.06 -0.01 0.00 -2.01 0.00 0.00 31.29 29.40 2kk1 h VAL 77 CO -0.00 0.16 -0.25 -0.78 -1.01 0.00 0.00 177.57 175.70 2kk1 h ASP 78 N 0.89 0.00 1.30 3.17 3.58 -1.76 -2.70 116.42 120.90 2kk1 h ASP 78 Ca 0.46 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.91 2kk1 h ASP 78 Cb 0.53 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.58 2kk1 h ASP 78 CO -0.23 0.25 -0.21 0.00 -2.88 0.00 0.00 179.24 176.17 2kk1 s ILE 80 N -3.13 3.59 -0.00 0.00 1.01 -1.02 -4.93 121.20 116.72 2kk1 s ILE 80 Ca 0.09 0.66 -0.25 0.00 0.00 0.00 0.00 60.65 61.15 2kk1 s ILE 80 Cb 0.12 -3.61 -0.17 0.00 0.01 0.00 0.00 42.46 38.82 2kk1 s ILE 80 CO 0.64 -0.26 1.21 -0.65 0.00 0.00 0.00 174.94 175.89 2kk1 h PRO 81 N 11.14 -0.30 -5.80 2.79 0.11 -1.89 -3.42 132.00 134.64 2kk1 h PRO 81 Ca -0.35 0.02 -0.51 0.00 0.11 0.00 0.00 66.00 65.27 2kk1 h PRO 81 Cb 1.17 0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 2kk1 h PRO 81 CO 1.00 0.05 1.54 -0.65 -0.21 0.00 0.00 178.00 179.73 2kk1 s GLN 82 N -4.50 2.50 0.40 1.05 -0.21 -1.26 -4.84 119.66 112.80 2kk1 s GLN 82 Ca -0.14 1.46 0.08 0.00 0.02 0.00 0.00 55.36 56.78 2kk1 s GLN 82 Cb 0.02 -4.48 0.83 0.00 1.00 0.00 0.00 33.01 30.38 2kk1 s GLN 82 CO 0.56 -2.83 2.00 1.15 -2.12 0.00 0.00 175.29 174.05 2kk1 h THR 83 N 7.40 1.13 -0.94 -0.19 2.02 -1.99 -0.84 112.91 119.50 2kk1 h THR 83 Ca -0.29 -0.42 0.06 0.00 0.77 0.00 0.00 66.41 66.52 2kk1 h THR 83 Cb 1.24 0.80 -0.06 0.00 -1.74 0.00 0.00 68.15 68.38 2kk1 h THR 83 CO 1.11 0.16 0.60 0.03 0.37 0.00 0.00 175.52 177.78 2kk1 h ARG 84 N 0.42 1.07 -0.10 6.66 3.08 -1.98 -0.10 114.38 123.43 2kk1 h ARG 84 Ca 0.10 -0.06 -0.18 0.00 0.07 0.00 0.00 59.98 59.91 2kk1 h ARG 84 Cb 0.12 -0.24 0.01 0.00 0.08 0.00 0.00 29.97 29.94 2kk1 h ARG 84 CO -0.01 0.71 -0.63 -0.91 -1.07 0.00 0.00 179.97 178.06 2kk1 h ASN 85 N 1.10 0.73 -0.74 7.04 2.35 -1.70 -3.24 115.58 121.11 2kk1 h ASN 85 Ca 0.40 -0.66 0.06 0.00 -0.55 0.00 0.00 56.30 55.55 2kk1 h ASN 85 Cb 0.14 -0.22 -0.05 0.00 0.05 0.00 0.00 38.32 38.24 2kk1 h ASN 85 CO -0.16 1.27 0.49 0.50 -1.65 0.00 0.00 177.43 177.88 2kk1 h LYS 86 N 0.24 0.79 0.41 0.81 3.64 -0.65 0.24 116.57 122.06 2kk1 h LYS 86 Ca -0.05 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.26 2kk1 h LYS 86 Cb 1.28 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.92 2kk1 h LYS 86 CO 0.13 0.53 -0.20 0.35 -2.27 0.00 0.00 179.45 177.98 2kk1 h PHE 87 N 0.82 -0.52 -0.57 1.91 3.57 -1.10 0.13 116.94 121.19 2kk1 h PHE 87 Ca 0.31 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 2kk1 h PHE 87 Cb 0.20 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.08 2kk1 h PHE 87 CO -0.00 -0.25 0.29 0.00 -2.23 0.00 0.00 178.31 176.12 2kk1 h ALA 88 N -0.17 1.45 -0.25 2.41 0.00 -1.50 -1.60 119.26 119.61 2kk1 h ALA 88 Ca -0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 2kk1 h ALA 88 Cb 0.50 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 2kk1 h ALA 88 CO 0.09 0.45 0.10 0.35 0.00 0.00 0.00 179.25 180.24 2kk1 h PHE 89 N 0.79 0.37 -0.08 0.00 3.57 -0.41 0.26 116.94 121.45 2kk1 h PHE 89 Ca 0.20 -0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.67 2kk1 h PHE 89 Cb 0.05 -0.11 -0.00 0.00 2.79 0.00 0.00 35.95 38.68 2kk1 h PHE 89 CO 0.01 0.39 0.04 0.00 -2.23 0.00 0.00 178.31 176.52 2kk1 h ARG 90 N 0.25 0.11 -0.42 1.11 2.47 -0.59 -0.88 114.38 116.43 2kk1 h ARG 90 Ca 0.08 -0.01 -0.06 0.00 -1.26 0.00 0.00 59.98 58.73 2kk1 h ARG 90 Cb 0.18 -0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.46 2kk1 h ARG 90 CO -0.01 0.14 0.02 1.05 0.56 0.00 0.00 179.97 181.73 2kk1 h GLU 91 N 0.05 0.73 -0.39 0.04 -0.00 -1.27 -1.22 114.58 112.53 2kk1 h GLU 91 Ca 0.03 -0.23 -0.01 0.00 -0.00 0.00 0.00 59.36 59.15 2kk1 h GLU 91 Cb 0.06 -0.07 -0.02 0.00 -0.00 0.00 0.00 28.75 28.72 2kk1 h GLU 91 CO -0.00 0.80 0.20 0.00 -0.00 0.00 0.00 179.01 180.01 2kk1 h ALA 92 N 0.90 0.50 -0.52 1.06 0.00 -0.90 -1.09 119.26 119.21 2kk1 h ALA 92 Ca 0.12 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 2kk1 h ALA 92 Cb 0.46 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 2kk1 h ALA 92 CO 0.02 0.05 0.32 0.28 0.00 0.00 0.00 179.25 179.92 2kk1 h VAL 93 N 0.49 1.14 -0.15 0.00 2.07 -1.08 -0.34 116.25 118.38 2kk1 h VAL 93 Ca 0.13 -0.30 0.01 0.00 0.82 0.00 0.00 66.70 67.36 2kk1 h VAL 93 Cb 0.10 0.40 -0.01 0.00 -1.52 0.00 0.00 31.29 30.25 2kk1 h VAL 93 CO -0.02 0.15 0.09 0.28 0.02 0.00 0.00 177.57 178.09 2kk1 h SER 94 N 0.71 0.14 -0.94 0.57 0.02 -0.43 -1.21 113.55 112.41 2kk1 h SER 94 Ca 0.19 0.00 0.10 0.00 -0.84 0.00 0.00 61.79 61.24 2kk1 h SER 94 Cb -0.05 -0.03 -0.08 0.00 0.14 0.00 0.00 62.40 62.39 2kk1 h SER 94 CO -0.04 0.11 0.58 0.11 -1.14 0.00 0.00 176.83 176.45 2kk1 h LYS 95 N 0.18 0.92 0.29 3.45 6.56 -0.52 -1.77 116.57 125.69 2kk1 h LYS 95 Ca 0.06 -0.06 -0.01 0.00 -1.06 0.00 0.00 60.65 59.58 2kk1 h LYS 95 Cb -0.00 -0.21 0.00 0.00 -0.57 0.00 0.00 32.23 31.45 2kk1 h LYS 95 CO -0.03 0.61 -0.14 1.25 -2.06 0.00 0.00 179.45 179.08 2kk1 h LEU 96 N 0.95 -0.33 -0.49 2.94 5.85 -0.32 0.11 115.31 124.02 2kk1 h LEU 96 Ca 0.45 -0.07 -0.14 0.00 0.84 0.00 0.00 57.88 58.96 2kk1 h LEU 96 Cb 0.40 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 2kk1 h LEU 96 CO -0.25 -0.14 -0.29 1.05 -0.34 0.00 0.00 178.44 178.48 2kk1 h GLU 97 N -0.51 0.93 -0.48 1.25 4.11 -1.18 -0.77 114.58 117.94 2kk1 h GLU 97 Ca -0.04 -0.43 -0.11 0.00 0.07 0.00 0.00 59.36 58.85 2kk1 h GLU 97 Cb 0.38 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.60 2kk1 h GLU 97 CO 0.07 1.09 -0.14 -0.07 0.07 0.00 0.00 179.01 180.03 2kk1 h LEU 98 N 0.79 0.92 -0.86 3.06 3.38 -1.31 -1.78 115.31 119.50 2kk1 h LEU 98 Ca 0.09 -0.31 -0.10 0.00 0.09 0.00 0.00 57.88 57.65 2kk1 h LEU 98 Cb 0.86 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 2kk1 h LEU 98 CO 0.08 1.06 -0.50 -1.28 0.09 0.00 0.00 178.44 177.88 2kk1 h SER 99 N 0.81 0.00 -0.31 -0.43 0.87 -0.66 -2.63 113.55 111.21 2kk1 h SER 99 Ca 0.12 0.00 -0.12 0.00 -1.23 0.00 0.00 61.79 60.56 2kk1 h SER 99 Cb 0.68 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.63 2kk1 h SER 99 CO 0.05 0.50 -0.29 -0.07 -0.53 0.00 0.00 176.83 176.49 2kk1 h LEU 100 N 0.00 0.79 -0.49 2.23 3.38 -0.83 -2.03 115.31 118.35 2kk1 h LEU 100 Ca -0.00 -0.47 -0.15 0.00 0.09 0.00 0.00 57.88 57.35 2kk1 h LEU 100 Cb 0.99 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 2kk1 h LEU 100 CO 0.06 1.09 -0.40 0.06 0.09 0.00 0.00 178.44 179.34 2kk1 h GLN 101 N 0.49 0.79 -0.11 1.13 3.07 -1.26 -2.20 115.11 117.03 2kk1 h GLN 101 Ca 0.05 -0.42 -0.14 0.00 0.09 0.00 0.00 58.65 58.23 2kk1 h GLN 101 Cb 0.86 0.02 -0.01 0.00 0.08 0.00 0.00 27.48 28.43 2kk1 h GLN 101 CO 0.07 1.05 -0.56 1.05 0.09 0.00 0.00 178.83 180.53 2kk1 h GLU 102 N 0.65 0.34 0.48 0.06 4.11 -1.54 -3.08 114.58 115.59 2kk1 h GLU 102 Ca 0.05 -0.21 -0.02 0.00 0.07 0.00 0.00 59.36 59.24 2kk1 h GLU 102 Cb 0.97 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.25 2kk1 h GLU 102 CO 0.09 0.81 -0.23 1.25 0.07 0.00 0.00 179.01 181.00 2kk1 h LEU 103 N 0.26 -0.55 -1.12 3.06 5.85 -1.21 -0.97 115.31 120.63 2kk1 h LEU 103 Ca 0.00 -0.03 0.03 0.00 0.84 0.00 0.00 57.88 58.72 2kk1 h LEU 103 Cb 1.06 0.14 -0.05 0.00 0.37 0.00 0.00 40.66 42.18 2kk1 h LEU 103 CO 0.09 -0.32 0.60 0.06 -0.34 0.00 0.00 178.44 178.53 2kk1 h GLN 104 N -0.75 1.12 0.00 1.25 3.07 -1.46 0.68 115.11 119.02 2kk1 h GLN 104 Ca -0.07 -0.07 -0.17 0.00 0.09 0.00 0.00 58.65 58.44 2kk1 h GLN 104 Cb 0.55 -0.25 -0.02 0.00 0.08 0.00 0.00 27.48 27.83 2kk1 h GLN 104 CO 0.11 0.74 -0.81 -0.39 0.09 0.00 0.00 178.83 178.57 2kk1 h VAL 105 N 1.16 1.50 -0.34 1.86 -1.51 -1.55 -3.27 116.25 114.09 2kk1 h VAL 105 Ca 0.36 -2.86 0.00 0.00 -1.23 0.00 0.00 66.70 62.96 2kk1 h VAL 105 Cb -0.01 2.58 0.00 0.00 -2.13 0.00 0.00 31.29 31.73 2kk1 h VAL 105 CO -0.10 0.80 0.00 -1.20 -1.23 0.00 0.00 177.57 175.83 2kk1 n SER 106 N -3.45 4.19 0.00 4.19 7.64 -0.37 -4.78 113.62 121.04 2kk1 n SER 106 Ca -0.00 -2.89 0.00 0.00 1.01 0.00 0.00 58.87 56.99 2kk1 n SER 106 Cb 0.81 -0.55 0.00 0.00 -1.01 0.00 0.00 64.21 63.47 2kk1 n SER 106 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2kk1 n SER 107 N -0.14 0.00 0.00 6.43 3.41 0.23 -4.82 113.62 118.73 2kk1 n SER 107 Ca 0.22 0.81 0.00 0.00 -0.26 0.00 0.00 58.87 59.64 2kk1 n SER 107 Cb 0.91 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 2kk1 n SER 107 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kk1 n ALA 108 N -1.69 0.00 0.33 7.33 0.00 -1.26 -4.51 120.51 120.72 2kk1 n ALA 108 Ca 0.00 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.64 2kk1 n ALA 108 Cb 0.00 0.00 1.05 0.00 0.00 0.00 0.00 19.45 20.50 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 1.17 0.00 0.00 0.00 -1.96 -3.46 119.26 115.01 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 -0.14 0.00 0.00 0.00 0.00 0.00 179.25 179.11 2kk1 n ALA 110 N -2.01 0.00 -2.85 0.00 0.00 -1.26 -3.94 120.51 110.44 2kk1 n ALA 110 Ca -0.02 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.30 2kk1 n ALA 110 Cb 0.20 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.70 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 1.87 3.13 0.00 0.00 -1.26 -0.63 105.19 108.30 2kk1 n GLY 111 Ca 0.00 -0.82 -0.31 0.00 0.00 0.00 0.00 46.02 44.89 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 -1.32 1.84 0.33 1.61 1.01 -1.25 -4.58 120.40 118.03 2kk1 s VAL 112 Ca 0.29 -0.85 -0.27 0.00 0.00 0.00 0.00 61.98 61.14 2kk1 s VAL 112 Cb 0.37 -1.63 -0.09 0.00 0.00 0.00 0.00 36.38 35.02 2kk1 s VAL 112 CO -0.05 0.51 1.08 -2.16 0.00 0.00 0.00 175.10 174.48 2kk1 s PRO 113 N 0.80 4.45 0.00 2.72 0.04 -1.26 -3.65 135.00 138.10 2kk1 s PRO 113 Ca -0.09 1.69 0.00 0.00 0.04 0.00 0.00 61.00 62.64 2kk1 s PRO 113 Cb -0.16 -2.94 0.00 0.00 0.04 0.00 0.00 34.50 31.44 2kk1 s PRO 113 CO -0.00 0.08 0.00 0.41 0.04 0.00 0.00 177.00 177.52 2kk1 n GLY 114 N 0.88 0.11 0.06 0.56 0.00 -1.26 -4.86 105.19 100.67 2kk1 n GLY 114 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.91 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 1.13 -3.33 2.61 1.03 -2.01 -3.42 112.91 108.92 2kk1 h THR 115 Ca 0.00 -0.37 -0.65 0.00 -0.01 0.00 0.00 66.41 65.38 2kk1 h THR 115 Cb 0.70 1.31 -0.25 0.00 -1.07 0.00 0.00 68.15 68.84 2kk1 h THR 115 CO 0.00 0.10 -0.72 0.20 -0.01 0.00 0.00 175.52 175.09 2kk1 s ASN 116 N -5.39 4.34 0.60 0.00 0.01 -1.26 -4.99 114.94 108.25 2kk1 s ASN 116 Ca -0.14 -0.28 0.28 0.00 -0.71 0.00 0.00 52.86 52.02 2kk1 s ASN 116 Cb 0.05 -1.70 1.37 0.00 0.41 0.00 0.00 41.25 41.38 2kk1 s ASN 116 CO 0.67 0.12 1.77 -0.65 -1.51 0.00 0.00 177.10 177.51 2kk1 h PRO 117 N 7.06 0.00 -0.83 -0.60 0.11 -2.02 -0.43 132.00 135.30 2kk1 h PRO 117 Ca -0.31 0.00 0.21 0.00 0.11 0.00 0.00 66.00 66.00 2kk1 h PRO 117 Cb 1.19 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.25 2kk1 h PRO 117 CO 0.59 0.00 0.57 0.28 -0.21 0.00 0.00 178.00 179.23 2kk1 h VAL 118 N 0.00 0.66 0.04 3.15 2.07 -1.96 -0.50 116.25 119.71 2kk1 h VAL 118 Ca 0.25 -0.07 -0.00 0.00 0.82 0.00 0.00 66.70 67.70 2kk1 h VAL 118 Cb 1.49 0.42 0.00 0.00 -1.52 0.00 0.00 31.29 31.69 2kk1 h VAL 118 CO -0.00 0.04 -0.02 -0.07 0.02 0.00 0.00 177.57 177.54 2kk1 h LEU 119 N 0.21 -0.05 -0.81 2.57 3.38 -1.46 -0.62 115.31 118.53 2kk1 h LEU 119 Ca 0.41 -0.00 -0.12 0.00 0.09 0.00 0.00 57.88 58.27 2kk1 h LEU 119 Cb 1.29 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 42.04 2kk1 h LEU 119 CO -0.09 -0.03 -0.55 0.78 0.09 0.00 0.00 178.44 178.63 2kk1 h ASN 120 N -0.06 0.00 -0.31 -0.43 2.35 -1.49 -1.58 115.58 114.06 2kk1 h ASN 120 Ca -0.01 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.76 2kk1 h ASN 120 Cb 0.05 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.40 2kk1 h ASN 120 CO 0.01 0.55 0.18 0.78 -1.65 0.00 0.00 177.43 177.30 2kk1 h ASN 121 N 0.00 0.29 0.01 5.81 2.35 -0.84 0.00 115.58 123.19 2kk1 h ASN 121 Ca -0.01 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.76 2kk1 h ASN 121 Cb 1.04 -0.06 -0.02 0.00 0.05 0.00 0.00 38.32 39.33 2kk1 h ASN 121 CO 0.07 0.21 -0.08 -0.07 -1.65 0.00 0.00 177.43 175.91 2kk1 h LEU 122 N 0.36 -0.24 -0.44 1.61 3.38 -0.93 -2.22 115.31 116.83 2kk1 h LEU 122 Ca 0.12 0.04 0.09 0.00 0.09 0.00 0.00 57.88 58.21 2kk1 h LEU 122 Cb 0.00 0.10 -0.08 0.00 0.09 0.00 0.00 40.66 40.77 2kk1 h LEU 122 CO -0.06 -0.12 -0.08 0.25 0.09 0.00 0.00 178.44 178.52 2kk1 h LEU 123 N -0.15 -0.35 -0.25 1.67 5.85 -0.93 0.27 115.31 121.42 2kk1 h LEU 123 Ca 0.03 0.12 0.02 0.00 0.84 0.00 0.00 57.88 58.90 2kk1 h LEU 123 Cb 0.19 0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.44 2kk1 h LEU 123 CO -0.08 -0.12 0.10 -1.28 -0.34 0.00 0.00 178.44 176.72 2kk1 h SER 124 N 0.03 0.13 -0.67 1.25 0.87 -0.93 -1.46 113.55 112.77 2kk1 h SER 124 Ca 0.22 0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 60.75 2kk1 h SER 124 Cb 0.33 -0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.26 2kk1 h SER 124 CO -0.43 0.11 0.24 0.00 -0.53 0.00 0.00 176.83 176.21 2kk1 h VAL 126 N 0.96 0.80 -0.86 0.00 2.07 -0.29 0.12 116.25 119.06 2kk1 h VAL 126 Ca 0.22 -0.13 -0.02 0.00 0.82 0.00 0.00 66.70 67.59 2kk1 h VAL 126 Cb 0.26 0.88 -0.04 0.00 -1.52 0.00 0.00 31.29 30.87 2kk1 h VAL 126 CO -0.01 0.03 0.45 1.56 0.02 0.00 0.00 177.57 179.61 2kk1 h GLN 127 N -0.36 1.21 0.20 1.57 4.20 -1.22 -1.58 115.11 119.12 2kk1 h GLN 127 Ca -0.03 -0.16 0.01 0.00 0.06 0.00 0.00 58.65 58.53 2kk1 h GLN 127 Cb 0.28 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 27.81 2kk1 h GLN 127 CO 0.05 0.91 -0.23 1.49 -0.67 0.00 0.00 178.83 180.38 2kk1 h GLU 128 N 1.21 -0.46 -0.29 1.46 4.57 -0.71 0.01 114.58 120.36 2kk1 h GLU 128 Ca 0.30 0.03 0.06 0.00 -1.18 0.00 0.00 59.36 58.57 2kk1 h GLU 128 Cb 0.07 0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 28.71 2kk1 h GLU 128 CO -0.04 -0.31 -0.07 0.82 -1.18 0.00 0.00 179.01 178.23 2kk1 h ILE 129 N -0.48 0.71 -0.79 2.32 2.04 -0.83 0.15 117.51 120.64 2kk1 h ILE 129 Ca 0.00 -0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.95 2kk1 h ILE 129 Cb 0.46 0.71 -0.05 0.00 -0.74 0.00 0.00 36.82 37.19 2kk1 h ILE 129 CO -0.07 0.00 0.51 -1.28 0.00 0.00 0.00 178.15 177.31 2kk1 h SER 130 N 0.01 0.66 -0.05 1.72 0.87 -1.03 -2.15 113.55 113.57 2kk1 h SER 130 Ca 0.14 0.02 -0.07 0.00 -1.23 0.00 0.00 61.79 60.64 2kk1 h SER 130 Cb 0.21 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 2kk1 h SER 130 CO -0.30 0.40 -0.26 -0.78 -0.53 0.00 0.00 176.83 175.36 2kk1 h ASP 131 N 0.73 0.32 -0.76 6.23 3.58 -0.04 -3.26 116.42 123.23 2kk1 h ASP 131 Ca 0.36 -0.65 0.11 0.00 0.42 0.00 0.00 57.03 57.27 2kk1 h ASP 131 Cb 0.43 -0.09 -0.08 0.00 1.72 0.00 0.00 39.33 41.30 2kk1 h ASP 131 CO -0.14 0.92 0.38 0.58 -2.88 0.00 0.00 179.24 178.10 2kk1 h VAL 132 N -0.26 0.81 0.00 2.25 2.07 -0.22 0.20 116.25 121.10 2kk1 h VAL 132 Ca -0.02 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 2kk1 h VAL 132 Cb 0.91 0.14 -0.00 0.00 -1.52 0.00 0.00 31.29 30.82 2kk1 h VAL 132 CO 0.05 0.11 -0.10 0.58 0.02 0.00 0.00 177.57 178.23 2kk1 h VAL 133 N 0.61 0.85 -0.00 2.57 2.07 -1.50 -2.44 116.25 118.40 2kk1 h VAL 133 Ca 0.39 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 67.53 2kk1 h VAL 133 Cb 0.46 1.22 0.00 0.00 -1.52 0.00 0.00 31.29 31.45 2kk1 h VAL 133 CO -0.30 0.10 -0.23 0.00 0.02 0.00 0.00 177.57 177.16 2kk1 n GLN 134 N -4.09 0.02 0.00 1.57 6.02 0.04 -5.14 117.38 115.80 2kk1 n GLN 134 Ca -0.02 -0.01 0.12 0.00 -0.01 0.00 0.00 57.00 57.08 2kk1 n GLN 134 Cb 0.19 -1.50 0.69 0.00 1.02 0.00 0.00 30.24 30.64 2kk1 n GLN 134 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59