#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 -1.55 3.58 3.17 0.00 -1.26 -4.83 105.19 104.31 2kk1 n GLY 2 Ca 0.00 -1.41 -0.39 0.00 0.00 0.00 0.00 46.02 44.22 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 0.00 2.55 -0.03 1.61 3.76 -1.26 -4.37 115.29 117.55 2kk1 s HIS 3 Ca 0.00 -1.03 0.05 0.00 -0.15 0.00 0.00 55.06 53.93 2kk1 s HIS 3 Cb 0.00 -4.56 0.07 0.00 1.11 0.00 0.00 32.58 29.20 2kk1 s HIS 3 CO 0.00 -1.67 0.98 -2.39 -0.85 0.00 0.00 174.74 170.82 2kk1 n HIS 4 N 9.98 0.00 0.09 1.40 -0.00 -1.26 -4.78 115.22 120.65 2kk1 n HIS 4 Ca 0.47 -0.55 -0.03 0.00 -0.00 0.00 0.00 57.72 57.61 2kk1 n HIS 4 Cb 0.46 -0.07 0.19 0.00 -0.00 0.00 0.00 29.99 30.58 2kk1 n HIS 4 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2kk1 h HIS 5 N 0.00 0.30 -3.33 -1.40 2.76 -1.96 -3.43 115.15 108.09 2kk1 h HIS 5 Ca 0.00 -0.09 -0.66 0.00 -2.20 0.00 0.00 60.37 57.42 2kk1 h HIS 5 Cb 0.71 -0.06 -0.30 0.00 1.55 0.00 0.00 27.41 29.31 2kk1 h HIS 5 CO 0.00 0.67 -0.76 -1.58 -1.30 0.00 0.00 177.93 174.96 2kk1 s HIS 6 N -4.04 2.93 -0.49 5.26 5.65 -1.26 -5.07 115.29 118.26 2kk1 s HIS 6 Ca -0.04 -1.19 -0.28 0.00 0.25 0.00 0.00 55.06 53.79 2kk1 s HIS 6 Cb 0.13 -2.05 0.01 0.00 -1.18 0.00 0.00 32.58 29.48 2kk1 s HIS 6 CO 0.78 -0.64 1.49 -1.01 -0.65 0.00 0.00 174.74 174.71 2kk1 s HIS 7 N 1.41 2.23 -2.50 3.88 0.09 -1.26 -4.88 115.29 114.26 2kk1 s HIS 7 Ca 0.05 0.59 0.27 0.00 -0.00 0.00 0.00 55.06 55.97 2kk1 s HIS 7 Cb -0.14 -4.32 0.94 0.00 -0.00 0.00 0.00 32.58 29.06 2kk1 s HIS 7 CO -0.06 -2.10 1.68 1.58 -0.00 0.00 0.00 174.74 175.85 2kk1 n HIS 8 N 9.62 0.00 -4.57 1.40 -0.00 -1.26 -4.92 115.22 115.49 2kk1 n HIS 8 Ca 0.16 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.61 2kk1 n HIS 8 Cb 0.49 -0.01 -0.09 0.00 -0.00 0.00 0.00 29.99 30.38 2kk1 n HIS 8 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kk1 s SER 9 N -2.03 3.13 0.04 0.26 0.15 -1.26 -5.17 113.70 108.81 2kk1 s SER 9 Ca 0.36 -1.56 -0.28 0.00 0.70 0.00 0.00 55.95 55.17 2kk1 s SER 9 Cb 0.21 0.26 0.09 0.00 -1.71 0.00 0.00 66.02 64.87 2kk1 s SER 9 CO 0.34 -0.78 1.01 -2.28 1.20 0.00 0.00 173.24 172.74 2kk1 s HIS 10 N -3.10 -0.19 0.67 3.44 2.46 -1.26 -5.17 115.29 112.14 2kk1 s HIS 10 Ca 0.24 -0.00 -0.14 0.00 0.47 0.00 0.00 55.06 55.63 2kk1 s HIS 10 Cb 0.05 0.58 0.00 0.00 -0.13 0.00 0.00 32.58 33.08 2kk1 s HIS 10 CO 0.12 -0.58 1.08 -1.64 -2.47 0.00 0.00 174.74 171.25 2kk1 s MET 11 N -3.01 2.86 0.32 2.88 1.00 -1.26 -5.07 119.30 117.02 2kk1 s MET 11 Ca 0.10 1.24 0.05 0.00 0.00 0.00 0.00 55.69 57.07 2kk1 s MET 11 Cb -0.00 -1.97 -0.02 0.00 0.00 0.00 0.00 34.83 32.84 2kk1 s MET 11 CO -0.03 -1.18 0.46 0.00 0.00 0.00 0.00 175.02 174.27 2kk1 s ALA 12 N -2.57 4.03 -2.00 3.03 0.00 -1.26 -5.00 121.76 118.00 2kk1 s ALA 12 Ca 0.64 -1.29 0.05 0.00 0.00 0.00 0.00 51.96 51.35 2kk1 s ALA 12 Cb -0.18 -1.79 0.28 0.00 0.00 0.00 0.00 23.12 21.44 2kk1 s ALA 12 CO 0.45 0.02 1.00 0.09 0.00 0.00 0.00 175.76 177.32 2kk1 n ASN 13 N -1.62 0.00 -2.12 0.00 3.02 -1.26 -3.45 115.26 109.83 2kk1 n ASN 13 Ca -0.03 -1.47 -0.19 0.00 -0.03 0.00 0.00 54.58 52.86 2kk1 n ASN 13 Cb 0.57 0.00 0.20 0.00 -0.61 0.00 0.00 39.78 39.95 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 0.36 4.17 0.06 7.41 0.00 -1.26 -4.57 105.19 111.36 2kk1 n GLY 14 Ca 0.03 -1.01 -0.04 0.00 0.00 0.00 0.00 46.02 45.00 2kk1 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kk1 n ALA 15 N -0.84 0.40 -2.16 4.61 0.00 -1.22 -3.17 120.51 118.13 2kk1 n ALA 15 Ca 0.53 -0.41 -0.43 0.00 0.00 0.00 0.00 53.44 53.13 2kk1 n ALA 15 Cb 1.56 0.01 -0.02 0.00 0.00 0.00 0.00 19.45 21.00 2kk1 n ALA 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kk1 s ALA 16 N -2.81 3.04 0.00 0.00 0.00 -1.26 -4.04 121.76 116.68 2kk1 s ALA 16 Ca -0.13 0.16 0.00 0.00 0.00 0.00 0.00 51.96 51.99 2kk1 s ALA 16 Cb 0.02 -3.94 0.00 0.00 0.00 0.00 0.00 23.12 19.19 2kk1 s ALA 16 CO 0.20 -2.37 0.00 0.41 0.00 0.00 0.00 175.76 174.00 2kk1 n GLY 17 N 5.10 1.75 0.31 0.00 0.00 -1.26 -4.75 105.19 106.34 2kk1 n GLY 17 Ca 0.20 -0.14 -0.09 0.00 0.00 0.00 0.00 46.02 45.99 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 0.33 0.09 2.61 2.02 -1.78 -2.58 112.91 113.60 2kk1 h THR 18 Ca 0.00 0.00 -0.26 0.00 0.77 0.00 0.00 66.41 66.92 2kk1 h THR 18 Cb 0.00 0.33 -0.01 0.00 -1.74 0.00 0.00 68.15 66.73 2kk1 h THR 18 CO 0.00 0.00 -1.19 0.07 0.37 0.00 0.00 175.52 174.77 2kk1 h LYS 19 N -0.31 0.19 -3.48 6.66 2.10 -1.68 -3.43 116.57 116.62 2kk1 h LYS 19 Ca 0.13 -0.33 -0.60 0.00 -2.00 0.00 0.00 60.65 57.85 2kk1 h LYS 19 Cb 0.51 0.12 -0.40 0.00 -0.90 0.00 0.00 32.23 31.56 2kk1 h LYS 19 CO -0.39 1.15 -0.75 0.08 -2.00 0.00 0.00 179.45 177.54 2kk1 s VAL 20 N -2.67 1.22 0.00 0.07 1.01 -0.99 -4.89 120.40 114.15 2kk1 s VAL 20 Ca -0.03 -1.92 0.00 0.00 0.00 0.00 0.00 61.98 60.03 2kk1 s VAL 20 Cb 0.08 -1.89 0.00 0.00 0.00 0.00 0.00 36.38 34.56 2kk1 s VAL 20 CO 0.86 -0.75 0.00 0.00 0.00 0.00 0.00 175.10 175.22 2kk1 n ALA 21 N 4.31 2.09 1.14 5.51 0.00 -1.10 -4.02 120.51 128.45 2kk1 n ALA 21 Ca 0.02 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.57 2kk1 n ALA 21 Cb 0.39 0.00 0.58 0.00 0.00 0.00 0.00 19.45 20.42 2kk1 n ALA 21 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2kk1 n LEU 22 N -1.43 0.00 -4.04 0.00 4.77 -1.26 -4.41 117.00 110.63 2kk1 n LEU 22 Ca 0.00 0.20 -0.41 0.00 -0.03 0.00 0.00 56.01 55.77 2kk1 n LEU 22 Cb 0.00 -0.20 -0.02 0.00 -2.33 0.00 0.00 43.42 40.88 2kk1 n LEU 22 CO 0.00 -0.06 2.26 -1.14 -1.33 0.00 0.00 177.39 177.12 2kk1 n ARG 23 N -1.20 2.55 -0.09 3.23 0.63 -1.26 -4.60 116.66 115.93 2kk1 n ARG 23 Ca 0.12 -2.63 -0.11 0.00 -0.92 0.00 0.00 57.85 54.31 2kk1 n ARG 23 Cb 0.14 -3.33 -0.04 0.00 0.45 0.00 0.00 32.46 29.69 2kk1 n ARG 23 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 2kk1 n LYS 24 N 7.14 0.53 -4.13 -0.14 4.76 -1.26 -5.07 118.16 119.98 2kk1 n LYS 24 Ca 0.50 0.27 -0.23 0.00 -2.87 0.00 0.00 58.31 55.98 2kk1 n LYS 24 Cb 0.42 -1.48 -0.06 0.00 -1.84 0.00 0.00 35.03 32.07 2kk1 n LYS 24 CO 0.00 0.00 0.00 -2.37 -1.37 0.00 0.00 177.40 173.66 2kk1 n THR 25 N -4.46 0.00 -2.03 -0.18 5.66 -1.26 -5.16 114.28 106.85 2kk1 n THR 25 Ca -0.18 -2.06 -0.28 0.00 -3.05 0.00 0.00 64.05 58.47 2kk1 n THR 25 Cb 0.53 0.67 0.07 0.00 -1.55 0.00 0.00 70.33 70.05 2kk1 n THR 25 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 175.07 171.48 2kk1 s LYS 26 N -3.40 2.23 0.08 1.09 1.02 -1.26 -5.05 119.74 114.46 2kk1 s LYS 26 Ca 0.14 0.04 0.00 0.00 0.02 0.00 0.00 55.97 56.17 2kk1 s LYS 26 Cb 0.01 -2.05 0.00 0.00 -0.52 0.00 0.00 37.83 35.27 2kk1 s LYS 26 CO 0.10 -1.34 0.00 0.00 -0.92 0.00 0.00 175.35 173.19 2kk1 n GLN 27 N -3.10 0.00 -3.82 1.68 10.64 -1.26 -5.14 117.38 116.38 2kk1 n GLN 27 Ca 0.08 0.00 -0.12 0.00 -1.83 0.00 0.00 57.00 55.13 2kk1 n GLN 27 Cb 0.60 -0.17 -0.10 0.00 -0.86 0.00 0.00 30.24 29.71 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 -0.51 0.16 2.61 0.00 -1.26 -5.07 121.76 115.69 2kk1 s ALA 28 Ca 0.00 0.18 -0.17 0.00 0.00 0.00 0.00 51.96 51.97 2kk1 s ALA 28 Cb 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 23.12 23.18 2kk1 s ALA 28 CO 0.00 -0.20 1.70 0.00 0.00 0.00 0.00 175.76 177.26 2kk1 h ALA 29 N 4.55 0.32 0.00 0.00 0.00 -2.01 0.74 119.26 122.85 2kk1 h ALA 29 Ca -0.29 0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2kk1 h ALA 29 Cb 1.19 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.18 2kk1 h ALA 29 CO 0.39 -0.41 0.00 0.39 0.00 0.00 0.00 179.25 179.62 2kk1 n GLU 30 N -5.21 0.11 -0.00 0.00 1.02 -1.26 -1.51 120.64 113.80 2kk1 n GLU 30 Ca 0.02 0.20 0.03 0.00 -0.02 0.00 0.00 57.16 57.39 2kk1 n GLU 30 Cb 0.19 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 30.07 2kk1 n GLU 30 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 2kk1 n LYS 31 N -1.25 1.74 -2.10 3.49 3.00 0.07 -4.99 118.16 118.11 2kk1 n LYS 31 Ca 0.03 -0.04 -0.43 0.00 -0.00 0.00 0.00 58.31 57.88 2kk1 n LYS 31 Cb 0.05 -1.03 -0.03 0.00 0.00 0.00 0.00 35.03 34.03 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 -2.14 3.65 0.20 3.15 1.01 -0.17 -4.90 121.20 122.01 2kk1 s ILE 32 Ca -0.01 0.72 -0.10 0.00 0.00 0.00 0.00 60.65 61.26 2kk1 s ILE 32 Cb 0.04 -3.72 0.15 0.00 0.01 0.00 0.00 42.46 38.94 2kk1 s ILE 32 CO 0.25 -0.34 1.71 0.77 0.00 0.00 0.00 174.94 177.33 2kk1 h SER 33 N 11.20 0.05 -0.23 3.58 4.64 -1.92 -0.34 113.55 130.52 2kk1 h SER 33 Ca -0.33 0.10 0.07 0.00 -0.47 0.00 0.00 61.79 61.15 2kk1 h SER 33 Cb 1.15 0.13 -0.01 0.00 -0.31 0.00 0.00 62.40 63.36 2kk1 h SER 33 CO 1.01 0.04 0.20 0.00 -0.87 0.00 0.00 176.83 177.21 2kk1 h ALA 34 N 1.45 2.05 -0.01 5.18 0.00 -1.90 0.98 119.26 127.01 2kk1 h ALA 34 Ca 0.30 -0.01 -0.22 0.00 0.00 0.00 0.00 54.91 54.99 2kk1 h ALA 34 Cb 0.42 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 2kk1 h ALA 34 CO -0.37 -0.32 -0.91 0.22 0.00 0.00 0.00 179.25 177.88 2kk1 h ASP 35 N 0.00 0.47 -0.18 0.00 1.82 -1.37 -3.08 116.42 114.08 2kk1 h ASP 35 Ca 0.11 -0.37 -0.09 0.00 -0.39 0.00 0.00 57.03 56.29 2kk1 h ASP 35 Cb 0.50 -0.14 -0.02 0.00 0.68 0.00 0.00 39.33 40.35 2kk1 h ASP 35 CO -0.00 1.17 -0.16 0.50 -1.61 0.00 0.00 179.24 179.14 2kk1 h LYS 36 N 0.21 0.59 -5.37 0.28 3.11 -0.51 -3.37 116.57 111.51 2kk1 h LYS 36 Ca -0.07 -0.19 -0.52 0.00 -2.81 0.00 0.00 60.65 57.06 2kk1 h LYS 36 Cb 1.53 -0.05 -0.04 0.00 -1.00 0.00 0.00 32.23 32.67 2kk1 h LYS 36 CO 0.15 0.73 1.77 -0.89 -2.81 0.00 0.00 179.45 178.40 2kk1 n ILE 37 N -4.16 2.73 -1.78 2.00 2.08 0.13 -4.91 119.36 115.44 2kk1 n ILE 37 Ca 0.01 -2.76 -0.31 0.00 0.56 0.00 0.00 62.75 60.25 2kk1 n ILE 37 Cb 0.36 -2.28 0.04 0.00 -0.75 0.00 0.00 39.64 37.01 2kk1 n ILE 37 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 2kk1 s SER 38 N 5.27 5.56 0.18 4.38 0.01 -1.26 -4.81 113.70 123.02 2kk1 s SER 38 Ca 0.60 1.33 -0.17 0.00 1.31 0.00 0.00 55.95 59.02 2kk1 s SER 38 Cb 0.04 -2.21 0.12 0.00 0.21 0.00 0.00 66.02 64.18 2kk1 s SER 38 CO 0.10 -1.29 1.64 0.50 0.41 0.00 0.00 173.24 174.60 2kk1 h LYS 39 N -0.61 -0.06 -0.59 12.44 3.64 -1.96 -1.15 116.57 128.27 2kk1 h LYS 39 Ca -0.45 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 58.97 2kk1 h LYS 39 Cb 1.23 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 33.02 2kk1 h LYS 39 CO 0.61 -0.04 0.35 1.05 -2.27 0.00 0.00 179.45 179.15 2kk1 h GLU 40 N -0.07 0.65 -0.76 1.90 4.11 -1.99 -1.36 114.58 117.07 2kk1 h GLU 40 Ca 0.21 -0.04 0.06 0.00 0.07 0.00 0.00 59.36 59.66 2kk1 h GLU 40 Cb 0.39 -0.15 -0.06 0.00 0.50 0.00 0.00 28.75 29.44 2kk1 h GLU 40 CO -0.49 0.43 0.45 0.00 0.07 0.00 0.00 179.01 179.48 2kk1 h ALA 41 N 1.28 1.03 -0.11 1.06 0.00 -1.60 0.59 119.26 121.50 2kk1 h ALA 41 Ca 0.25 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.13 2kk1 h ALA 41 Cb 0.07 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 2kk1 h ALA 41 CO -0.12 0.17 -0.02 1.25 0.00 0.00 0.00 179.25 180.53 2kk1 h LEU 42 N 0.84 0.21 -0.82 0.00 6.46 -0.96 -2.30 115.31 118.74 2kk1 h LEU 42 Ca 0.33 -0.35 0.00 0.00 -0.12 0.00 0.00 57.88 57.75 2kk1 h LEU 42 Cb 0.16 -0.06 -0.04 0.00 -0.73 0.00 0.00 40.66 39.99 2kk1 h LEU 42 CO -0.17 0.51 0.52 -0.07 -0.62 0.00 0.00 178.44 178.62 2kk1 h LEU 43 N -0.09 0.95 -0.18 2.25 3.38 -0.76 0.11 115.31 120.97 2kk1 h LEU 43 Ca 0.03 -0.04 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 2kk1 h LEU 43 Cb 0.42 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 2kk1 h LEU 43 CO 0.01 0.71 0.04 -0.33 0.09 0.00 0.00 178.44 178.96 2kk1 h GLU 44 N 1.11 0.29 -0.80 1.13 4.39 -0.91 0.17 114.58 119.95 2kk1 h GLU 44 Ca 0.30 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.91 2kk1 h GLU 44 Cb -0.10 -0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.48 2kk1 h GLU 44 CO -0.06 0.43 0.42 0.00 -1.16 0.00 0.00 179.01 178.64 2kk1 h ALA 46 N 1.22 0.83 -0.76 0.00 0.00 -0.68 -3.00 119.26 116.87 2kk1 h ALA 46 Ca 0.28 -0.43 0.04 0.00 0.00 0.00 0.00 54.91 54.80 2kk1 h ALA 46 Cb 0.06 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 2kk1 h ALA 46 CO -0.04 0.64 0.50 0.22 0.00 0.00 0.00 179.25 180.57 2kk1 h ASP 47 N 0.53 0.77 -0.75 0.00 3.58 -0.38 -1.72 116.42 118.45 2kk1 h ASP 47 Ca 0.05 -0.01 0.12 0.00 0.42 0.00 0.00 57.03 57.62 2kk1 h ASP 47 Cb 0.88 -0.17 -0.08 0.00 1.72 0.00 0.00 39.33 41.67 2kk1 h ASP 47 CO 0.08 0.52 0.35 -0.07 -2.88 0.00 0.00 179.24 177.24 2kk1 h LEU 48 N 0.89 0.42 0.42 2.28 3.38 -1.33 -1.39 115.31 119.97 2kk1 h LEU 48 Ca 0.31 0.08 -0.02 0.00 0.09 0.00 0.00 57.88 58.34 2kk1 h LEU 48 Cb 0.11 0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.88 2kk1 h LEU 48 CO -0.10 0.20 -0.22 -0.07 0.09 0.00 0.00 178.44 178.35 2kk1 h LEU 49 N 0.56 -0.52 -0.13 1.67 4.07 -1.39 0.16 115.31 119.73 2kk1 h LEU 49 Ca 0.39 0.02 0.04 0.00 0.08 0.00 0.00 57.88 58.42 2kk1 h LEU 49 Cb 0.51 0.14 -0.04 0.00 1.08 0.00 0.00 40.66 42.35 2kk1 h LEU 49 CO -0.33 -0.36 -0.13 0.77 -1.08 0.00 0.00 178.44 177.31 2kk1 h SER 50 N -0.58 -0.39 -0.65 -0.43 4.64 -1.37 0.11 113.55 114.88 2kk1 h SER 50 Ca -0.05 0.08 0.02 0.00 -0.47 0.00 0.00 61.79 61.36 2kk1 h SER 50 Cb 0.46 0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 62.71 2kk1 h SER 50 CO 0.08 -0.17 0.42 0.28 -0.87 0.00 0.00 176.83 176.57 2kk1 h SER 51 N -0.15 0.71 0.69 4.97 0.02 -1.22 -1.49 113.55 117.08 2kk1 h SER 51 Ca 0.09 -0.01 -0.02 0.00 -0.84 0.00 0.00 61.79 61.01 2kk1 h SER 51 Cb 0.28 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 62.65 2kk1 h SER 51 CO -0.22 0.50 -0.10 0.00 -1.14 0.00 0.00 176.83 175.87 2kk1 h ALA 52 N 1.26 1.09 0.01 3.77 0.00 -0.07 -2.54 119.26 122.78 2kk1 h ALA 52 Ca 0.25 -0.10 -0.24 0.00 0.00 0.00 0.00 54.91 54.82 2kk1 h ALA 52 Cb -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2kk1 h ALA 52 CO -0.07 0.13 -1.27 -0.07 0.00 0.00 0.00 179.25 177.96 2kk1 h LEU 53 N 0.00 0.04 -0.96 0.00 3.38 -0.11 -3.31 115.31 114.35 2kk1 h LEU 53 Ca -0.00 -0.05 -0.07 0.00 0.09 0.00 0.00 57.88 57.85 2kk1 h LEU 53 Cb 0.48 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 2kk1 h LEU 53 CO 0.01 1.04 -0.32 0.71 0.09 0.00 0.00 178.44 179.98 2kk1 h THR 54 N 0.01 0.75 -2.96 0.22 1.35 -0.89 -3.44 112.91 107.95 2kk1 h THR 54 Ca -0.12 -1.39 -0.61 0.00 -0.55 0.00 0.00 66.41 63.74 2kk1 h THR 54 Cb 1.87 1.88 -0.12 0.00 -1.73 0.00 0.00 68.15 70.06 2kk1 h THR 54 CO 0.12 0.31 -0.67 -1.83 -0.25 0.00 0.00 175.52 173.20 2kk1 s GLU 55 N -3.60 2.38 -0.08 4.72 -1.05 -1.03 -5.09 118.70 114.94 2kk1 s GLU 55 Ca 0.00 -1.09 -0.30 0.00 -0.15 0.00 0.00 54.97 53.44 2kk1 s GLU 55 Cb 0.11 -2.36 -0.04 0.00 -0.44 0.00 0.00 34.13 31.40 2kk1 s GLU 55 CO 0.67 0.46 1.40 -1.25 0.95 0.00 0.00 175.26 177.50 2kk1 s PRO 56 N -2.84 4.24 0.07 -4.83 0.04 -1.26 -4.81 135.00 125.60 2kk1 s PRO 56 Ca 0.27 1.89 -0.04 0.00 0.04 0.00 0.00 61.00 63.16 2kk1 s PRO 56 Cb -0.10 -3.75 -0.03 0.00 0.04 0.00 0.00 34.50 30.66 2kk1 s PRO 56 CO 0.18 -0.69 0.06 0.14 0.04 0.00 0.00 177.00 176.73 2kk1 s VAL 57 N 3.23 0.18 0.21 -0.36 -7.23 -1.26 -5.07 120.40 110.11 2kk1 s VAL 57 Ca 0.62 -1.59 -0.32 0.00 -1.81 0.00 0.00 61.98 58.88 2kk1 s VAL 57 Cb -0.28 -1.49 -0.13 0.00 0.56 0.00 0.00 36.38 35.05 2kk1 s VAL 57 CO 0.23 -0.84 1.65 -0.81 -0.31 0.00 0.00 175.10 175.01 2kk1 n PRO 58 N 0.03 2.56 0.23 4.82 -0.04 -1.26 -4.25 135.00 137.10 2kk1 n PRO 58 Ca -0.14 0.92 0.09 0.00 -0.04 0.00 0.00 63.50 64.33 2kk1 n PRO 58 Cb 0.62 -2.73 0.63 0.00 -0.04 0.00 0.00 33.50 31.99 2kk1 n PRO 58 CO 0.00 0.00 0.00 -0.91 -0.04 0.00 0.00 175.50 174.55 2kk1 h ASN 59 N 6.10 0.02 -0.46 3.54 4.21 -1.69 -1.01 115.58 126.29 2kk1 h ASN 59 Ca -0.44 -0.00 0.07 0.00 1.21 0.00 0.00 56.30 57.13 2kk1 h ASN 59 Cb 1.22 -0.01 -0.06 0.00 -1.12 0.00 0.00 38.32 38.36 2kk1 h ASN 59 CO 0.90 0.01 0.13 0.77 -1.29 0.00 0.00 177.43 177.96 2kk1 h SER 60 N 0.02 0.10 -0.14 5.81 4.64 -1.86 -1.59 113.55 120.54 2kk1 h SER 60 Ca 0.02 0.07 0.01 0.00 -0.47 0.00 0.00 61.79 61.42 2kk1 h SER 60 Cb 0.07 0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 62.21 2kk1 h SER 60 CO -0.00 0.09 0.04 -0.61 -0.87 0.00 0.00 176.83 175.48 2kk1 h GLN 61 N 0.29 0.11 -0.48 4.77 -0.00 -1.57 0.00 115.11 118.23 2kk1 h GLN 61 Ca 0.22 -0.01 0.08 0.00 -0.00 0.00 0.00 58.65 58.94 2kk1 h GLN 61 Cb 0.25 -0.02 -0.06 0.00 0.00 0.00 0.00 27.48 27.65 2kk1 h GLN 61 CO -0.26 0.07 0.11 -0.07 0.00 0.00 0.00 178.83 178.68 2kk1 h LEU 62 N 0.11 0.03 -0.61 -2.39 3.38 -1.16 0.17 115.31 114.85 2kk1 h LEU 62 Ca 0.06 0.08 -0.13 0.00 0.09 0.00 0.00 57.88 57.98 2kk1 h LEU 62 Cb 0.04 0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 2kk1 h LEU 62 CO -0.07 0.05 -0.32 0.58 0.09 0.00 0.00 178.44 178.77 2kk1 h VAL 63 N 0.25 1.28 0.24 1.22 2.07 -1.15 0.40 116.25 120.56 2kk1 h VAL 63 Ca 0.24 -1.46 -0.01 0.00 0.82 0.00 0.00 66.70 66.28 2kk1 h VAL 63 Cb 0.30 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 2kk1 h VAL 63 CO -0.30 0.48 -0.12 -0.78 0.02 0.00 0.00 177.57 176.88 2kk1 h ASP 64 N 0.64 -0.27 0.12 0.57 3.58 -0.23 0.16 116.42 120.98 2kk1 h ASP 64 Ca 0.07 -0.20 -0.12 0.00 0.42 0.00 0.00 57.03 57.20 2kk1 h ASP 64 Cb 0.85 0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.96 2kk1 h ASP 64 CO 0.07 0.07 -0.40 0.74 -2.88 0.00 0.00 179.24 176.85 2kk1 h THR 65 N -0.65 1.31 -0.57 2.25 2.02 -0.77 -2.93 112.91 113.56 2kk1 h THR 65 Ca -0.03 -1.53 -0.09 0.00 0.77 0.00 0.00 66.41 65.52 2kk1 h THR 65 Cb 0.46 1.62 -0.02 0.00 -1.74 0.00 0.00 68.15 68.47 2kk1 h THR 65 CO 0.05 0.47 -0.01 1.23 0.37 0.00 0.00 175.52 177.63 2kk1 h GLY 66 N 1.16 1.08 1.02 2.16 0.00 -0.89 -3.22 103.07 104.37 2kk1 h GLY 66 Ca 0.03 -0.78 -0.05 0.00 0.00 0.00 0.00 47.33 46.53 2kk1 h GLY 66 CO 0.07 0.72 0.19 0.84 0.00 0.00 0.00 176.54 178.36 2kk1 h HIS 67 N 0.91 1.04 0.00 5.60 6.17 -0.78 -2.74 115.15 125.36 2kk1 h HIS 67 Ca 0.16 -0.11 -0.03 0.00 0.71 0.00 0.00 60.37 61.10 2kk1 h HIS 67 Cb 0.54 -0.30 -0.00 0.00 2.52 0.00 0.00 27.41 30.17 2kk1 h HIS 67 CO 0.04 0.85 -0.14 -0.56 0.71 0.00 0.00 177.93 178.83 2kk1 h GLN 68 N 0.93 0.00 -0.11 5.26 3.07 -1.54 -1.33 115.11 121.40 2kk1 h GLN 68 Ca 0.21 0.00 0.03 0.00 0.09 0.00 0.00 58.65 58.98 2kk1 h GLN 68 Cb 0.31 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.86 2kk1 h GLN 68 CO -0.00 0.14 0.09 -0.07 0.09 0.00 0.00 178.83 179.08 2kk1 h LEU 69 N 0.00 0.00 -1.10 0.06 -0.00 -1.50 0.62 115.31 113.39 2kk1 h LEU 69 Ca -0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 57.88 57.83 2kk1 h LEU 69 Cb 0.28 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.92 2kk1 h LEU 69 CO 0.02 0.00 0.09 -0.07 -0.00 0.00 0.00 178.44 178.47 2kk1 h LEU 70 N 0.00 0.67 -0.21 1.67 -0.00 -1.33 0.12 115.31 116.23 2kk1 h LEU 70 Ca 0.05 -0.12 -0.06 0.00 -0.00 0.00 0.00 57.88 57.75 2kk1 h LEU 70 Cb 0.23 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 40.71 2kk1 h LEU 70 CO -0.00 0.69 -0.09 -0.78 -0.00 0.00 0.00 178.44 178.26 2kk1 h ASP 71 N 0.69 0.45 0.21 -0.43 3.58 -0.99 0.24 116.42 120.17 2kk1 h ASP 71 Ca 0.15 -0.40 -0.01 0.00 0.42 0.00 0.00 57.03 57.19 2kk1 h ASP 71 Cb 0.30 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 41.23 2kk1 h ASP 71 CO 0.00 0.75 -0.11 1.88 -2.88 0.00 0.00 179.24 178.88 2kk1 h TYR 72 N 0.15 -0.27 -0.52 0.28 -1.99 -1.27 -2.78 116.97 110.56 2kk1 h TYR 72 Ca 0.05 -0.01 -0.02 0.00 2.00 0.00 0.00 58.73 60.75 2kk1 h TYR 72 Cb 0.57 0.09 -0.02 0.00 2.00 0.00 0.00 36.73 39.37 2kk1 h TYR 72 CO 0.06 -0.17 0.25 0.00 -0.00 0.00 0.00 178.16 178.30 2kk1 h SER 74 N 0.70 0.49 0.28 0.00 4.64 -0.94 0.19 113.55 118.92 2kk1 h SER 74 Ca 0.18 -0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.26 2kk1 h SER 74 Cb 0.13 -0.11 0.01 0.00 -0.31 0.00 0.00 62.40 62.11 2kk1 h SER 74 CO -0.02 0.35 -0.97 1.23 -0.87 0.00 0.00 176.83 176.55 2kk1 h GLY 75 N 0.60 0.51 0.81 -0.77 0.00 -1.42 -3.35 103.07 99.45 2kk1 h GLY 75 Ca 0.19 -0.91 -0.07 0.00 0.00 0.00 0.00 47.33 46.54 2kk1 h GLY 75 CO -0.07 0.80 -0.16 -1.82 0.00 0.00 0.00 176.54 175.30 2kk1 h TYR 76 N 0.26 0.53 -0.80 5.60 3.20 -0.74 -3.24 116.97 121.78 2kk1 h TYR 76 Ca -0.09 -0.15 0.12 0.00 3.14 0.00 0.00 58.73 61.75 2kk1 h TYR 76 Cb 1.61 -0.12 -0.06 0.00 1.54 0.00 0.00 36.73 39.71 2kk1 h TYR 76 CO 0.07 0.79 0.52 -0.24 -1.64 0.00 0.00 178.16 177.66 2kk1 h VAL 77 N 0.12 0.87 -0.07 1.81 3.04 -1.10 0.60 116.25 121.52 2kk1 h VAL 77 Ca 0.04 -0.21 -0.03 0.00 -1.01 0.00 0.00 66.70 65.48 2kk1 h VAL 77 Cb 0.68 0.21 -0.01 0.00 -2.01 0.00 0.00 31.29 30.16 2kk1 h VAL 77 CO 0.04 0.11 -0.10 -0.78 -1.01 0.00 0.00 177.57 175.83 2kk1 h ASP 78 N 0.61 0.09 0.61 3.17 3.58 -1.69 -2.28 116.42 120.51 2kk1 h ASP 78 Ca 0.38 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.82 2kk1 h ASP 78 Cb 0.64 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.66 2kk1 h ASP 78 CO -0.15 0.21 -0.15 0.00 -2.88 0.00 0.00 179.24 176.27 2kk1 s ILE 80 N -2.76 4.09 0.24 0.00 1.01 -0.86 -4.91 121.20 118.01 2kk1 s ILE 80 Ca 0.20 1.15 0.11 0.00 0.00 0.00 0.00 60.65 62.11 2kk1 s ILE 80 Cb 0.19 -4.35 -0.03 0.00 0.01 0.00 0.00 42.46 38.29 2kk1 s ILE 80 CO 0.54 -0.77 1.59 1.55 0.00 0.00 0.00 174.94 177.85 2kk1 h PRO 81 N 9.77 0.00 -6.22 2.79 0.13 -1.88 -3.41 132.00 133.18 2kk1 h PRO 81 Ca -0.25 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.35 2kk1 h PRO 81 Cb 1.09 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.15 2kk1 h PRO 81 CO 1.09 0.63 1.16 -0.65 -0.23 0.00 0.00 178.00 180.00 2kk1 s GLN 82 N -3.52 3.00 0.48 0.86 -1.52 -1.26 -4.86 119.66 112.84 2kk1 s GLN 82 Ca -0.01 0.02 0.15 0.00 -1.95 0.00 0.00 55.36 53.58 2kk1 s GLN 82 Cb 0.12 -4.28 1.15 0.00 -0.22 0.00 0.00 33.01 29.78 2kk1 s GLN 82 CO 0.76 -2.36 2.07 1.15 -0.25 0.00 0.00 175.29 176.66 2kk1 h THR 83 N 6.34 0.96 0.46 -0.19 2.02 -1.98 0.98 112.91 121.50 2kk1 h THR 83 Ca -0.26 -0.07 -0.01 0.00 0.77 0.00 0.00 66.41 66.84 2kk1 h THR 83 Cb 1.09 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 68.21 2kk1 h THR 83 CO 1.26 0.04 -0.40 0.03 0.37 0.00 0.00 175.52 176.82 2kk1 h ARG 84 N 0.21 -0.83 -0.91 6.66 2.47 -1.97 0.84 114.38 120.85 2kk1 h ARG 84 Ca 0.13 0.06 -0.01 0.00 -1.26 0.00 0.00 59.98 58.90 2kk1 h ARG 84 Cb 0.26 0.19 -0.04 0.00 -1.65 0.00 0.00 29.97 28.73 2kk1 h ARG 84 CO -0.02 -0.55 0.54 -0.91 0.56 0.00 0.00 179.97 179.59 2kk1 h ASN 85 N -0.86 1.10 -0.57 7.04 4.21 -1.79 -2.68 115.58 122.03 2kk1 h ASN 85 Ca -0.05 -0.07 0.00 0.00 1.21 0.00 0.00 56.30 57.40 2kk1 h ASN 85 Cb 0.74 -0.28 -0.03 0.00 -1.12 0.00 0.00 38.32 37.64 2kk1 h ASN 85 CO -0.02 0.85 0.37 0.50 -1.29 0.00 0.00 177.43 177.84 2kk1 h LYS 86 N 1.26 0.76 0.22 0.81 3.64 -0.52 0.21 116.57 122.95 2kk1 h LYS 86 Ca 0.33 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.64 2kk1 h LYS 86 Cb -0.04 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.61 2kk1 h LYS 86 CO -0.06 0.52 -0.10 0.35 -2.27 0.00 0.00 179.45 177.89 2kk1 h PHE 87 N 0.78 -0.27 -0.70 1.91 3.57 -0.71 0.22 116.94 121.75 2kk1 h PHE 87 Ca 0.21 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.78 2kk1 h PHE 87 Cb -0.06 0.09 -0.04 0.00 2.79 0.00 0.00 35.95 38.72 2kk1 h PHE 87 CO -0.03 -0.02 0.46 0.00 -2.23 0.00 0.00 178.31 176.49 2kk1 h ALA 88 N 0.24 1.78 -0.40 2.41 0.00 -1.34 -0.86 119.26 121.08 2kk1 h ALA 88 Ca -0.03 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.76 2kk1 h ALA 88 Cb 0.37 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2kk1 h ALA 88 CO 0.05 0.10 -0.13 0.35 0.00 0.00 0.00 179.25 179.61 2kk1 h PHE 89 N 0.67 0.91 0.14 0.00 3.57 -0.35 -0.89 116.94 120.99 2kk1 h PHE 89 Ca 0.31 -0.21 -0.01 0.00 3.53 0.00 0.00 57.97 61.59 2kk1 h PHE 89 Cb 0.34 -0.22 0.00 0.00 2.79 0.00 0.00 35.95 38.86 2kk1 h PHE 89 CO -0.00 0.95 -0.07 0.00 -2.23 0.00 0.00 178.31 176.96 2kk1 h ARG 90 N 0.62 -0.18 -0.74 1.11 2.47 0.04 -0.97 114.38 116.72 2kk1 h ARG 90 Ca 0.10 0.01 -0.06 0.00 -1.26 0.00 0.00 59.98 58.77 2kk1 h ARG 90 Cb 0.67 0.04 -0.03 0.00 -1.65 0.00 0.00 29.97 29.00 2kk1 h ARG 90 CO 0.05 -0.05 0.23 1.05 0.56 0.00 0.00 179.97 181.80 2kk1 h GLU 91 N -0.26 1.15 -0.07 0.04 4.11 -1.22 -0.35 114.58 117.98 2kk1 h GLU 91 Ca -0.02 -0.25 0.00 0.00 0.07 0.00 0.00 59.36 59.16 2kk1 h GLU 91 Cb 0.21 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 2kk1 h GLU 91 CO 0.03 0.98 0.04 0.00 0.07 0.00 0.00 179.01 180.13 2kk1 h ALA 92 N 1.12 0.09 -0.39 1.06 0.00 -1.09 -1.89 119.26 118.16 2kk1 h ALA 92 Ca 0.24 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2kk1 h ALA 92 Cb 0.31 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 2kk1 h ALA 92 CO -0.01 -0.43 0.26 0.28 0.00 0.00 0.00 179.25 179.35 2kk1 h VAL 93 N 0.08 1.10 -0.82 0.00 2.07 -0.98 -1.65 116.25 116.06 2kk1 h VAL 93 Ca 0.03 -0.20 0.03 0.00 0.82 0.00 0.00 66.70 67.38 2kk1 h VAL 93 Cb -0.00 0.53 -0.05 0.00 -1.52 0.00 0.00 31.29 30.25 2kk1 h VAL 93 CO -0.02 0.10 0.53 0.28 0.02 0.00 0.00 177.57 178.48 2kk1 h SER 94 N 0.53 0.87 -0.53 0.57 0.02 -0.35 -1.46 113.55 113.20 2kk1 h SER 94 Ca 0.14 -0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.02 2kk1 h SER 94 Cb -0.05 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.27 2kk1 h SER 94 CO -0.03 0.60 0.08 0.11 -1.14 0.00 0.00 176.83 176.45 2kk1 h LYS 95 N 1.02 0.92 0.19 3.45 6.56 -0.57 -2.48 116.57 125.67 2kk1 h LYS 95 Ca 0.33 -0.23 -0.01 0.00 -1.06 0.00 0.00 60.65 59.68 2kk1 h LYS 95 Cb 0.01 -0.12 0.00 0.00 -0.57 0.00 0.00 32.23 31.56 2kk1 h LYS 95 CO -0.12 0.87 -0.09 1.25 -2.06 0.00 0.00 179.45 179.30 2kk1 h LEU 96 N 0.87 -0.22 -0.74 2.94 5.85 -0.57 0.86 115.31 124.30 2kk1 h LEU 96 Ca 0.18 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.85 2kk1 h LEU 96 Cb 0.40 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 2kk1 h LEU 96 CO 0.01 -0.15 0.30 1.05 -0.34 0.00 0.00 178.44 179.32 2kk1 h GLU 97 N -0.27 1.10 -0.41 1.25 4.11 -1.32 -0.79 114.58 118.25 2kk1 h GLU 97 Ca -0.03 -0.20 0.00 0.00 0.07 0.00 0.00 59.36 59.21 2kk1 h GLU 97 Cb 0.21 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 2kk1 h GLU 97 CO 0.04 0.90 0.26 -0.07 0.07 0.00 0.00 179.01 180.21 2kk1 h LEU 98 N 1.06 0.49 -1.53 3.06 3.38 -1.29 -1.35 115.31 119.13 2kk1 h LEU 98 Ca 0.25 -0.04 -0.05 0.00 0.09 0.00 0.00 57.88 58.13 2kk1 h LEU 98 Cb 0.21 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 2kk1 h LEU 98 CO -0.02 0.38 -0.24 -1.28 0.09 0.00 0.00 178.44 177.37 2kk1 h SER 99 N 0.55 0.00 -0.08 -0.43 0.87 -0.48 -1.45 113.55 112.53 2kk1 h SER 99 Ca 0.15 0.00 -0.16 0.00 -1.23 0.00 0.00 61.79 60.55 2kk1 h SER 99 Cb -0.03 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 61.94 2kk1 h SER 99 CO -0.03 0.24 -0.59 -0.07 -0.53 0.00 0.00 176.83 175.85 2kk1 h LEU 100 N 0.00 0.65 -0.13 2.23 3.38 -0.70 -2.68 115.31 118.06 2kk1 h LEU 100 Ca -0.00 -0.67 -0.05 0.00 0.09 0.00 0.00 57.88 57.25 2kk1 h LEU 100 Cb 0.49 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.04 2kk1 h LEU 100 CO 0.03 1.23 -0.10 0.06 0.09 0.00 0.00 178.44 179.75 2kk1 h GLN 101 N 0.13 0.30 0.00 1.13 3.07 -1.04 -2.52 115.11 116.19 2kk1 h GLN 101 Ca -0.05 -0.15 -0.03 0.00 0.09 0.00 0.00 58.65 58.51 2kk1 h GLN 101 Cb 1.25 -0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.80 2kk1 h GLN 101 CO 0.12 0.67 -0.12 1.05 0.09 0.00 0.00 178.83 180.64 2kk1 h GLU 102 N -0.06 0.00 0.55 0.06 4.11 -1.39 -2.63 114.58 115.22 2kk1 h GLU 102 Ca 0.03 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.43 2kk1 h GLU 102 Cb 0.60 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.86 2kk1 h GLU 102 CO 0.03 0.12 -0.26 1.25 0.07 0.00 0.00 179.01 180.22 2kk1 h LEU 103 N 0.00 -0.62 -1.97 3.06 5.85 -1.38 -2.92 115.31 117.32 2kk1 h LEU 103 Ca -0.00 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 2kk1 h LEU 103 Cb 0.24 0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.43 2kk1 h LEU 103 CO 0.02 -0.28 -0.10 0.06 -0.34 0.00 0.00 178.44 177.80 2kk1 h GLN 104 N -1.07 0.00 0.00 1.25 3.07 -1.35 0.16 115.11 117.18 2kk1 h GLN 104 Ca -0.08 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.59 2kk1 h GLN 104 Cb 0.56 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.11 2kk1 h GLN 104 CO 0.12 0.10 -0.83 -0.39 0.09 0.00 0.00 178.83 177.92 2kk1 h VAL 105 N 0.00 0.35 0.00 1.86 -1.51 -1.58 -3.41 116.25 111.96 2kk1 h VAL 105 Ca -0.00 -1.58 -0.30 0.00 -1.23 0.00 0.00 66.70 63.58 2kk1 h VAL 105 Cb 0.21 1.96 -0.05 0.00 -2.13 0.00 0.00 31.29 31.29 2kk1 h VAL 105 CO 0.01 0.20 -2.09 -0.24 -1.23 0.00 0.00 177.57 174.23 2kk1 n SER 106 N -2.94 2.06 0.07 4.19 2.88 -0.85 -4.78 113.62 114.25 2kk1 n SER 106 Ca -0.02 0.05 -0.12 0.00 -1.33 0.00 0.00 58.87 57.45 2kk1 n SER 106 Cb 0.68 -0.42 -0.07 0.00 -0.75 0.00 0.00 64.21 63.64 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 -0.31 -1.22 -0.84 -3.46 4.64 -0.91 -3.45 113.55 108.00 2kk1 h SER 107 Ca -0.46 0.13 -0.34 0.00 -0.47 0.00 0.00 61.79 60.66 2kk1 h SER 107 Cb 1.56 0.45 -0.13 0.00 -0.31 0.00 0.00 62.40 63.97 2kk1 h SER 107 CO -0.17 -0.41 -0.30 0.00 -0.87 0.00 0.00 176.83 175.08 2kk1 n ALA 108 N -2.82 -0.25 -2.90 5.18 0.00 -1.26 -4.96 120.51 113.49 2kk1 n ALA 108 Ca -0.06 0.26 -0.33 0.00 0.00 0.00 0.00 53.44 53.32 2kk1 n ALA 108 Cb 0.31 -1.90 -0.05 0.00 0.00 0.00 0.00 19.45 17.81 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 -2.38 3.96 0.24 0.00 0.00 -1.26 -5.02 121.76 117.30 2kk1 s ALA 109 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 51.96 51.17 2kk1 s ALA 109 Cb 0.00 -1.85 0.27 0.00 0.00 0.00 0.00 23.12 21.54 2kk1 s ALA 109 CO 0.00 0.77 1.62 0.00 0.00 0.00 0.00 175.76 178.16 2kk1 h ALA 110 N 3.60 0.92 0.00 0.00 0.00 -1.97 -3.40 119.26 118.41 2kk1 h ALA 110 Ca -0.48 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.01 2kk1 h ALA 110 Cb 1.18 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.86 2kk1 h ALA 110 CO 0.71 0.63 0.00 0.41 0.00 0.00 0.00 179.25 180.99 2kk1 n GLY 111 N -0.09 -1.85 3.13 0.00 0.00 -1.26 -2.45 105.19 102.67 2kk1 n GLY 111 Ca -0.01 0.81 -0.32 0.00 0.00 0.00 0.00 46.02 46.50 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 0.00 1.95 0.55 1.61 1.01 -1.26 -4.42 120.40 119.83 2kk1 s VAL 112 Ca 0.00 -0.90 -0.09 0.00 0.00 0.00 0.00 61.98 60.99 2kk1 s VAL 112 Cb 0.00 -1.74 -0.04 0.00 0.00 0.00 0.00 36.38 34.60 2kk1 s VAL 112 CO 0.00 0.53 0.92 -2.16 0.00 0.00 0.00 175.10 174.39 2kk1 s PRO 113 N 0.98 3.61 0.00 2.72 0.04 -1.26 -4.26 135.00 136.82 2kk1 s PRO 113 Ca -0.04 0.55 0.00 0.00 0.04 0.00 0.00 61.00 61.55 2kk1 s PRO 113 Cb -0.15 -2.21 0.00 0.00 0.04 0.00 0.00 34.50 32.18 2kk1 s PRO 113 CO -0.05 -0.39 0.00 0.41 0.04 0.00 0.00 177.00 177.01 2kk1 n GLY 114 N -2.41 1.96 0.36 0.56 0.00 -1.26 -4.79 105.19 99.61 2kk1 n GLY 114 Ca 0.04 0.00 0.09 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 0.00 0.87 -3.96 2.61 1.03 -2.04 -3.42 112.91 108.01 2kk1 h THR 115 Ca 0.00 -0.31 -0.37 0.00 -0.01 0.00 0.00 66.41 65.72 2kk1 h THR 115 Cb 0.00 -0.11 -0.29 0.00 -1.07 0.00 0.00 68.15 66.68 2kk1 h THR 115 CO 0.00 0.16 -0.77 0.54 -0.01 0.00 0.00 175.52 175.44 2kk1 s ASN 116 N -5.66 0.92 0.62 0.00 2.20 -1.26 -5.03 114.94 106.73 2kk1 s ASN 116 Ca -0.11 -0.14 0.34 0.00 -0.94 0.00 0.00 52.86 52.01 2kk1 s ASN 116 Cb 0.23 -0.12 1.94 0.00 -2.00 0.00 0.00 41.25 41.30 2kk1 s ASN 116 CO 0.80 0.09 2.20 -0.65 -2.94 0.00 0.00 177.10 176.60 2kk1 h PRO 117 N 6.03 0.00 -0.69 3.55 0.11 -2.02 -2.60 132.00 136.37 2kk1 h PRO 117 Ca -0.30 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.92 2kk1 h PRO 117 Cb 1.18 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.25 2kk1 h PRO 117 CO 0.50 0.00 0.46 0.28 -0.21 0.00 0.00 178.00 179.03 2kk1 h VAL 118 N 0.00 0.89 -0.88 3.15 2.07 -1.96 0.28 116.25 119.80 2kk1 h VAL 118 Ca 0.03 -0.17 0.07 0.00 0.82 0.00 0.00 66.70 67.45 2kk1 h VAL 118 Cb 0.24 0.34 -0.06 0.00 -1.52 0.00 0.00 31.29 30.29 2kk1 h VAL 118 CO -0.00 0.09 0.57 -0.07 0.02 0.00 0.00 177.57 178.18 2kk1 h LEU 119 N 0.50 0.85 -0.26 2.57 3.38 -1.83 -1.12 115.31 119.41 2kk1 h LEU 119 Ca 0.33 0.01 -0.20 0.00 0.09 0.00 0.00 57.88 58.11 2kk1 h LEU 119 Cb 0.59 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 2kk1 h LEU 119 CO -0.11 0.54 -0.89 0.78 0.09 0.00 0.00 178.44 178.85 2kk1 h ASN 120 N 0.96 0.18 -0.46 -0.43 2.35 -0.70 -3.00 115.58 114.48 2kk1 h ASN 120 Ca 0.38 -0.15 0.01 0.00 -0.55 0.00 0.00 56.30 55.99 2kk1 h ASN 120 Cb 0.26 -0.06 -0.03 0.00 0.05 0.00 0.00 38.32 38.54 2kk1 h ASN 120 CO -0.15 0.98 0.29 0.78 -1.65 0.00 0.00 177.43 177.68 2kk1 h ASN 121 N 0.07 0.50 -0.39 5.81 2.35 -0.16 0.20 115.58 123.95 2kk1 h ASN 121 Ca -0.04 -0.01 0.05 0.00 -0.55 0.00 0.00 56.30 55.76 2kk1 h ASN 121 Cb 1.53 -0.12 -0.05 0.00 0.05 0.00 0.00 38.32 39.74 2kk1 h ASN 121 CO 0.13 0.36 0.10 -0.07 -1.65 0.00 0.00 177.43 176.30 2kk1 h LEU 122 N 0.60 0.06 -0.01 1.61 3.38 -1.26 -0.16 115.31 119.52 2kk1 h LEU 122 Ca 0.18 0.06 0.03 0.00 0.09 0.00 0.00 57.88 58.23 2kk1 h LEU 122 Cb -0.04 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 2kk1 h LEU 122 CO -0.06 0.07 -0.20 0.25 0.09 0.00 0.00 178.44 178.59 2kk1 h LEU 123 N 0.24 -0.59 -0.55 1.67 5.85 -1.28 -0.01 115.31 120.63 2kk1 h LEU 123 Ca 0.18 0.09 0.05 0.00 0.84 0.00 0.00 57.88 59.03 2kk1 h LEU 123 Cb 0.20 0.25 -0.05 0.00 0.37 0.00 0.00 40.66 41.43 2kk1 h LEU 123 CO -0.22 -0.27 0.30 -1.28 -0.34 0.00 0.00 178.44 176.63 2kk1 h SER 124 N -0.32 0.44 -0.24 1.25 0.87 -0.73 -0.83 113.55 113.99 2kk1 h SER 124 Ca 0.06 0.03 -0.00 0.00 -1.23 0.00 0.00 61.79 60.65 2kk1 h SER 124 Cb 0.40 -0.06 -0.01 0.00 -0.44 0.00 0.00 62.40 62.29 2kk1 h SER 124 CO -0.20 0.30 0.14 0.00 -0.53 0.00 0.00 176.83 176.55 2kk1 h VAL 126 N 0.29 1.14 -0.58 0.00 2.07 -0.66 -0.09 116.25 118.43 2kk1 h VAL 126 Ca 0.09 -0.31 0.03 0.00 0.82 0.00 0.00 66.70 67.33 2kk1 h VAL 126 Cb 0.02 0.15 -0.04 0.00 -1.52 0.00 0.00 31.29 29.90 2kk1 h VAL 126 CO -0.02 0.16 0.34 1.56 0.02 0.00 0.00 177.57 179.64 2kk1 h GLN 127 N 0.90 0.64 0.39 1.57 4.20 -0.91 -0.96 115.11 120.94 2kk1 h GLN 127 Ca 0.27 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.92 2kk1 h GLN 127 Cb -0.04 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.59 2kk1 h GLN 127 CO -0.08 0.43 -0.19 1.49 -0.67 0.00 0.00 178.83 179.81 2kk1 h GLU 128 N 0.66 -0.51 -0.04 1.46 4.57 -0.68 -0.87 114.58 119.18 2kk1 h GLU 128 Ca 0.24 0.03 0.04 0.00 -1.18 0.00 0.00 59.36 58.49 2kk1 h GLU 128 Cb 0.06 0.12 -0.05 0.00 -0.16 0.00 0.00 28.75 28.72 2kk1 h GLU 128 CO -0.12 -0.28 -0.25 0.82 -1.18 0.00 0.00 179.01 178.01 2kk1 h ILE 129 N -0.63 0.43 -0.43 2.32 2.04 -0.90 0.09 117.51 120.43 2kk1 h ILE 129 Ca -0.05 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.84 2kk1 h ILE 129 Cb 0.46 0.43 -0.04 0.00 -0.74 0.00 0.00 36.82 36.93 2kk1 h ILE 129 CO 0.09 0.00 0.20 -1.28 0.00 0.00 0.00 178.15 177.16 2kk1 h SER 130 N -0.37 0.28 -0.43 1.72 0.87 -1.22 -2.54 113.55 111.87 2kk1 h SER 130 Ca 0.07 0.03 0.04 0.00 -1.23 0.00 0.00 61.79 60.70 2kk1 h SER 130 Cb 0.47 -0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 62.37 2kk1 h SER 130 CO -0.24 0.20 0.21 -0.78 -0.53 0.00 0.00 176.83 175.68 2kk1 h ASP 131 N 0.40 0.29 -0.64 6.23 1.82 -0.60 -1.42 116.42 122.51 2kk1 h ASP 131 Ca 0.19 0.03 0.05 0.00 -0.39 0.00 0.00 57.03 56.91 2kk1 h ASP 131 Cb 0.11 -0.02 -0.05 0.00 0.68 0.00 0.00 39.33 40.05 2kk1 h ASP 131 CO -0.14 0.21 0.35 0.58 -1.61 0.00 0.00 179.24 178.63 2kk1 h VAL 132 N 0.41 0.98 -0.43 2.25 2.07 -0.76 -1.73 116.25 119.05 2kk1 h VAL 132 Ca 0.19 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.44 2kk1 h VAL 132 Cb 0.11 0.26 -0.02 0.00 -1.52 0.00 0.00 31.29 30.12 2kk1 h VAL 132 CO -0.14 0.12 0.11 0.58 0.02 0.00 0.00 177.57 178.26 2kk1 h VAL 133 N 0.66 1.19 0.00 2.57 2.07 -1.00 -2.18 116.25 119.56 2kk1 h VAL 133 Ca 0.28 -0.66 0.00 0.00 0.82 0.00 0.00 66.70 67.14 2kk1 h VAL 133 Cb 0.15 0.74 0.00 0.00 -1.52 0.00 0.00 31.29 30.67 2kk1 h VAL 133 CO -0.17 0.24 0.00 0.00 0.02 0.00 0.00 177.57 177.67 2kk1 n GLN 134 N -4.32 0.60 0.00 1.57 6.02 -0.59 -5.12 117.38 115.54 2kk1 n GLN 134 Ca 0.03 0.03 0.15 0.00 -0.01 0.00 0.00 57.00 57.19 2kk1 n GLN 134 Cb 0.19 -1.50 0.74 0.00 1.02 0.00 0.00 30.24 30.70 2kk1 n GLN 134 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59