#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit s LYS 2 N 0.00 0.45 -1.20 2.12 1.02 -1.26 -5.07 119.74 115.80 3kit s LYS 2 Ca 0.00 0.38 -0.07 0.00 0.02 0.00 0.00 55.97 56.30 3kit s LYS 2 Cb 0.00 0.18 0.22 0.00 -0.52 0.00 0.00 37.83 37.72 3kit s LYS 2 CO 0.00 -0.82 1.78 2.41 -0.92 0.00 0.00 175.35 177.80 3kit n THR 3 N 5.24 4.86 0.30 2.17 -1.04 -1.26 -4.81 114.28 119.74 3kit n THR 3 Ca 0.07 -5.01 0.03 0.00 -2.04 0.00 0.00 64.05 57.10 3kit n THR 3 Cb 0.55 -2.20 0.18 0.00 -1.82 0.00 0.00 70.33 67.05 3kit n THR 3 CO 0.00 0.00 0.00 1.88 -0.64 0.00 0.00 175.07 176.31 3kit h TYR 4 N 5.46 0.00 -0.20 -1.42 -1.99 -2.02 -3.44 116.97 113.36 3kit h TYR 4 Ca 0.36 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.93 3kit h TYR 4 Cb 0.58 0.00 0.01 0.00 2.00 0.00 0.00 36.73 39.32 3kit h TYR 4 CO 1.20 0.00 -0.01 1.55 -0.00 0.00 0.00 178.16 180.91 3kit n VAL 5 N -2.44 0.06 -1.49 -2.88 3.14 -1.26 -4.96 118.33 108.49 3kit n VAL 5 Ca -0.00 -0.02 -0.13 0.00 -2.96 0.00 0.00 64.34 61.23 3kit n VAL 5 Cb 0.80 0.00 0.09 0.00 -1.06 0.00 0.00 33.84 33.67 3kit n VAL 5 CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 3kit n PRO 6 N 0.28 -0.53 -4.55 1.45 -0.04 -1.26 -5.11 135.00 125.25 3kit n PRO 6 Ca 0.04 -0.96 -0.25 0.00 -0.04 0.00 0.00 63.50 62.29 3kit n PRO 6 Cb 0.02 -0.60 -0.10 0.00 -0.04 0.00 0.00 33.50 32.78 3kit n PRO 6 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3kit s LYS 7 N -4.27 1.83 -0.12 0.54 1.02 -1.26 -5.06 119.74 112.41 3kit s LYS 7 Ca 0.34 -2.04 -0.29 0.00 0.02 0.00 0.00 55.97 54.00 3kit s LYS 7 Cb -0.01 -1.23 -0.06 0.00 -0.52 0.00 0.00 37.83 36.00 3kit s LYS 7 CO 0.24 -0.15 2.12 -0.65 -0.92 0.00 0.00 175.35 175.99 3kit s GLN 8 N -3.80 3.52 0.12 1.68 -0.21 -1.26 -4.96 119.66 114.74 3kit s GLN 8 Ca 0.33 2.25 0.06 0.00 0.02 0.00 0.00 55.36 58.02 3kit s GLN 8 Cb 0.09 -4.29 -0.04 0.00 1.00 0.00 0.00 33.01 29.76 3kit s GLN 8 CO 0.16 -1.67 -0.02 0.08 -2.12 0.00 0.00 175.29 171.72 3kit s VAL 9 N 6.83 3.81 0.22 1.09 1.01 -1.26 -5.08 120.40 127.02 3kit s VAL 9 Ca 0.96 -1.18 -0.32 0.00 0.00 0.00 0.00 61.98 61.44 3kit s VAL 9 Cb -0.37 -2.84 -0.12 0.00 0.00 0.00 0.00 36.38 33.05 3kit s VAL 9 CO 0.38 0.04 1.69 -0.70 0.00 0.00 0.00 175.10 176.51 3kit s GLU 10 N -2.50 4.13 0.09 2.72 2.56 -1.26 -4.93 118.70 119.51 3kit s GLU 10 Ca 0.26 2.58 -0.31 0.00 0.00 0.00 0.00 54.97 57.50 3kit s GLU 10 Cb -0.11 -3.07 -0.08 0.00 2.00 0.00 0.00 34.13 32.87 3kit s GLU 10 CO 0.18 -0.72 1.51 -1.25 -0.56 0.00 0.00 175.26 174.42 3kit s PRO 11 N 0.92 4.25 -0.12 4.30 0.04 -1.26 -5.00 135.00 138.13 3kit s PRO 11 Ca 0.73 2.19 -0.20 0.00 0.04 0.00 0.00 61.00 63.76 3kit s PRO 11 Cb -0.49 -3.41 -0.04 0.00 0.04 0.00 0.00 34.50 30.61 3kit s PRO 11 CO 0.34 -0.59 0.55 0.50 0.04 0.00 0.00 177.00 177.84 3kit s ARG 12 N 1.86 4.34 -0.22 4.56 3.52 -1.26 -4.95 118.95 126.79 3kit s ARG 12 Ca 0.68 0.57 -0.10 0.00 -0.13 0.00 0.00 55.73 56.76 3kit s ARG 12 Cb -0.38 -3.46 -0.05 0.00 -1.56 0.00 0.00 34.95 29.50 3kit s ARG 12 CO 0.30 0.07 0.13 -1.58 -0.81 0.00 0.00 175.30 173.41 3kit s TRP 13 N 0.88 3.30 0.24 5.12 0.52 -1.26 -0.94 118.94 126.80 3kit s TRP 13 Ca 0.29 0.17 0.08 0.00 0.02 0.00 0.00 56.10 56.66 3kit s TRP 13 Cb -0.16 -2.22 -0.04 0.00 -1.15 0.00 0.00 33.47 29.90 3kit s TRP 13 CO 0.12 0.08 0.05 0.08 0.02 0.00 0.00 176.95 177.30 3kit s VAL 14 N 0.88 3.76 -0.10 4.03 1.01 -0.84 -3.04 120.40 126.09 3kit s VAL 14 Ca 0.07 -1.68 0.01 0.00 0.00 0.00 0.00 61.98 60.38 3kit s VAL 14 Cb -0.13 -2.99 0.02 0.00 0.00 0.00 0.00 36.38 33.28 3kit s VAL 14 CO 0.03 -0.31 -0.11 -0.22 0.00 0.00 0.00 175.10 174.48 3kit s LEU 15 N -3.55 1.51 0.03 3.92 1.98 -1.19 -1.04 118.68 120.33 3kit s LEU 15 Ca 0.31 -0.34 -0.02 0.00 -2.89 0.00 0.00 54.13 51.18 3kit s LEU 15 Cb -0.07 -0.91 -0.02 0.00 0.66 0.00 0.00 46.19 45.85 3kit s LEU 15 CO 0.21 -0.03 0.02 -0.51 -1.89 0.00 0.00 176.35 174.15 3kit s ILE 16 N 1.14 0.14 -0.29 6.68 2.07 -0.65 -0.75 121.20 129.54 3kit s ILE 16 Ca -0.05 -1.15 -0.01 0.00 -1.41 0.00 0.00 60.65 58.04 3kit s ILE 16 Cb -0.14 -0.75 0.19 0.00 0.13 0.00 0.00 42.46 41.90 3kit s ILE 16 CO -0.02 -0.63 0.76 -0.62 -1.91 0.00 0.00 174.94 172.51 3kit s ASP 17 N -1.98 -1.18 -0.94 4.50 3.68 -1.26 -0.82 116.67 118.67 3kit s ASP 17 Ca -0.07 0.16 -0.01 0.00 2.13 0.00 0.00 52.55 54.76 3kit s ASP 17 Cb -0.03 1.76 0.33 0.00 -1.45 0.00 0.00 42.92 43.53 3kit s ASP 17 CO -0.04 -0.22 1.80 0.00 0.13 0.00 0.00 175.17 176.85 3kit n ALA 18 N 5.31 6.07 -0.29 3.66 0.00 -1.26 -4.79 120.51 129.21 3kit n ALA 18 Ca 0.06 -4.49 0.29 0.00 0.00 0.00 0.00 53.44 49.30 3kit n ALA 18 Cb 0.55 -2.00 0.53 0.00 0.00 0.00 0.00 19.45 18.53 3kit n ALA 18 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3kit n GLU 19 N -0.20 -0.05 -0.65 0.00 0.28 -1.26 0.21 120.64 118.96 3kit n GLU 19 Ca 0.47 1.24 0.09 0.00 -0.16 0.00 0.00 57.16 58.80 3kit n GLU 19 Cb 0.27 -2.23 0.35 0.00 1.43 0.00 0.00 31.44 31.27 3kit n GLU 19 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3kit n GLY 20 N -1.24 2.93 3.92 -1.84 0.00 -1.26 -2.37 105.19 105.33 3kit n GLY 20 Ca 0.34 -0.87 -0.24 0.00 0.00 0.00 0.00 46.02 45.25 3kit n GLY 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kit s LYS 21 N -2.12 3.32 -0.16 1.61 2.20 0.57 -4.47 119.74 120.69 3kit s LYS 21 Ca 0.50 -0.73 -0.30 0.00 -0.36 0.00 0.00 55.97 55.09 3kit s LYS 21 Cb 0.34 -2.86 -0.07 0.00 -1.51 0.00 0.00 37.83 33.73 3kit s LYS 21 CO 0.21 0.48 2.13 2.41 -0.36 0.00 0.00 175.35 180.22 3kit n THR 22 N -0.83 0.45 -1.80 3.43 -1.04 -1.26 -1.12 114.28 112.11 3kit n THR 22 Ca -0.08 -0.33 -0.42 0.00 -2.04 0.00 0.00 64.05 61.18 3kit n THR 22 Cb 0.55 -2.35 -0.02 0.00 -1.82 0.00 0.00 70.33 66.69 3kit n THR 22 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 3kit s LEU 23 N 6.92 4.35 0.00 -4.42 0.20 -0.63 -2.07 118.68 123.03 3kit s LEU 23 Ca 0.98 2.89 0.00 0.00 0.69 0.00 0.00 54.13 58.70 3kit s LEU 23 Cb -0.44 -3.63 0.00 0.00 -0.43 0.00 0.00 46.19 41.69 3kit s LEU 23 CO 0.40 -0.90 0.00 0.61 -0.29 0.00 0.00 176.35 176.17 3kit n GLY 24 N 2.49 2.88 0.21 7.98 0.00 -1.26 -4.64 105.19 112.86 3kit n GLY 24 Ca 0.09 -0.76 0.06 0.00 0.00 0.00 0.00 46.02 45.42 3kit n GLY 24 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kit h ARG 25 N 0.00 0.00 0.24 1.61 3.08 -1.85 0.32 114.38 117.78 3kit h ARG 25 Ca 0.00 0.00 -0.34 0.00 0.07 0.00 0.00 59.98 59.71 3kit h ARG 25 Cb 0.00 0.00 0.03 0.00 0.08 0.00 0.00 29.97 30.08 3kit h ARG 25 CO 0.00 0.26 -1.51 1.25 -1.07 0.00 0.00 179.97 178.91 3kit h LEU 26 N 0.00 0.81 -0.43 3.04 5.85 -1.68 -3.32 115.31 119.58 3kit h LEU 26 Ca -0.00 -0.89 0.01 0.00 0.84 0.00 0.00 57.88 57.83 3kit h LEU 26 Cb 0.52 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.26 3kit h LEU 26 CO 0.03 1.71 0.28 0.00 -0.34 0.00 0.00 178.44 180.12 3kit h ALA 27 N 0.17 0.55 -0.78 1.25 0.00 -1.59 -1.37 119.26 117.49 3kit h ALA 27 Ca -0.26 -0.02 0.15 0.00 0.00 0.00 0.00 54.91 54.77 3kit h ALA 27 Cb 2.16 -0.16 -0.14 0.00 0.00 0.00 0.00 17.79 19.65 3kit h ALA 27 CO 0.26 -0.02 -0.27 1.15 0.00 0.00 0.00 179.25 180.37 3kit h THR 28 N 0.56 0.15 0.11 0.00 2.02 -0.51 0.19 112.91 115.43 3kit h THR 28 Ca 0.16 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.34 3kit h THR 28 Cb -0.04 0.15 0.00 0.00 -1.74 0.00 0.00 68.15 66.52 3kit h THR 28 CO -0.05 0.00 -0.05 0.11 0.37 0.00 0.00 175.52 175.90 3kit h LYS 29 N -0.05 -0.14 -0.90 6.66 1.57 -1.56 -2.52 116.57 119.64 3kit h LYS 29 Ca 0.34 0.01 0.25 0.00 -1.87 0.00 0.00 60.65 59.38 3kit h LYS 29 Cb 0.58 0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.89 3kit h LYS 29 CO -0.82 0.15 0.64 0.82 -0.57 0.00 0.00 179.45 179.67 3kit h ILE 30 N -0.43 0.56 0.38 1.86 2.04 -0.06 -0.95 117.51 120.91 3kit h ILE 30 Ca -0.02 -0.02 -0.02 0.00 1.00 0.00 0.00 64.86 65.81 3kit h ILE 30 Cb 0.35 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 36.95 3kit h ILE 30 CO 0.02 0.01 -0.18 0.00 0.00 0.00 0.00 178.15 178.00 3kit h ALA 31 N 1.56 -0.51 0.00 1.87 0.00 -0.39 -0.42 119.26 121.37 3kit h ALA 31 Ca 0.43 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3kit h ALA 31 Cb 1.65 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.64 3kit h ALA 31 CO -0.03 -0.51 0.16 1.79 0.00 0.00 0.00 179.25 180.67 3kit h THR 32 N -1.07 0.00 0.10 0.00 1.35 -0.96 0.29 112.91 112.62 3kit h THR 32 Ca -0.05 0.00 -0.22 0.00 -0.55 0.00 0.00 66.41 65.59 3kit h THR 32 Cb 0.47 0.70 0.00 0.00 -1.73 0.00 0.00 68.15 67.60 3kit h THR 32 CO 0.09 0.00 -1.11 -0.07 -0.25 0.00 0.00 175.52 174.18 3kit h LEU 33 N 0.00 0.33 -0.48 3.87 4.07 -1.10 -3.05 115.31 118.95 3kit h LEU 33 Ca 0.00 -0.86 0.09 0.00 0.08 0.00 0.00 57.88 57.19 3kit h LEU 33 Cb 0.33 -0.11 -0.08 0.00 1.08 0.00 0.00 40.66 41.88 3kit h LEU 33 CO 0.00 1.49 0.01 -0.07 -1.08 0.00 0.00 178.44 178.79 3kit h LEU 34 N -0.46 -0.18 -9.24 1.67 -0.00 0.13 -2.57 115.31 104.66 3kit h LEU 34 Ca -0.24 0.11 -0.57 0.00 -0.00 0.00 0.00 57.88 57.18 3kit h LEU 34 Cb 1.61 0.19 -0.07 0.00 -0.00 0.00 0.00 40.66 42.40 3kit h LEU 34 CO 0.05 -0.06 0.24 -0.13 -0.00 0.00 0.00 178.44 178.55 3kit s ARG 35 N -6.17 4.35 -0.84 1.13 0.52 -0.44 -3.82 118.95 113.68 3kit s ARG 35 Ca -0.13 0.93 -0.26 0.00 -0.52 0.00 0.00 55.73 55.74 3kit s ARG 35 Cb 0.16 -3.53 -0.22 0.00 0.52 0.00 0.00 34.95 31.89 3kit s ARG 35 CO 0.72 -0.16 1.93 0.41 0.02 0.00 0.00 175.30 178.21 3kit n GLY 36 N 3.36 0.61 0.45 -3.53 0.00 -1.25 -4.36 105.19 100.48 3kit n GLY 36 Ca 0.02 -0.55 0.06 0.00 0.00 0.00 0.00 46.02 45.54 3kit n GLY 36 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kit n LYS 37 N 7.98 0.77 -0.02 1.61 4.81 -1.15 -4.06 118.16 128.10 3kit n LYS 37 Ca 0.45 -1.15 -0.06 0.00 -0.87 0.00 0.00 58.31 56.67 3kit n LYS 37 Cb 0.45 -1.22 -0.13 0.00 0.02 0.00 0.00 35.03 34.15 3kit n LYS 37 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 3kit n HIS 38 N 0.58 0.79 -3.50 5.64 1.44 -1.26 -4.89 115.22 114.03 3kit n HIS 38 Ca 0.07 0.28 -0.38 0.00 -2.01 0.00 0.00 57.72 55.68 3kit n HIS 38 Cb 0.29 -1.11 -0.06 0.00 0.12 0.00 0.00 29.99 29.23 3kit n HIS 38 CO 0.00 0.00 0.00 -0.98 -2.81 0.00 0.00 176.34 172.55 3kit s ARG 39 N -2.69 3.92 0.00 -1.40 1.70 -1.26 -4.99 118.95 114.22 3kit s ARG 39 Ca -0.05 0.41 0.00 0.00 -0.47 0.00 0.00 55.73 55.61 3kit s ARG 39 Cb 0.08 -3.22 0.00 0.00 -0.57 0.00 0.00 34.95 31.24 3kit s ARG 39 CO 0.82 0.69 0.88 -0.35 -1.08 0.00 0.00 175.30 176.26 3kit n PRO 40 N 1.84 0.00 0.10 3.89 -0.04 -1.26 -2.37 135.00 137.17 3kit n PRO 40 Ca -0.14 0.38 0.12 0.00 -0.04 0.00 0.00 63.50 63.82 3kit n PRO 40 Cb 0.52 -1.51 0.46 0.00 -0.04 0.00 0.00 33.50 32.93 3kit n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3kit n ASP 41 N -1.38 0.61 0.00 3.54 9.92 -1.26 -4.94 116.55 123.04 3kit n ASP 41 Ca 0.00 0.62 0.00 0.00 -0.53 0.00 0.00 54.79 54.88 3kit n ASP 41 Cb 0.01 -0.76 0.00 0.00 -0.64 0.00 0.00 41.12 39.73 3kit n ASP 41 CO 0.00 0.00 0.00 1.87 0.13 0.00 0.00 177.20 179.20 3kit n TRP 42 N -2.14 0.00 -3.71 1.24 -0.00 -1.00 -4.73 117.44 107.11 3kit n TRP 42 Ca 0.03 0.00 -0.29 0.00 -0.00 0.00 0.00 57.50 57.24 3kit n TRP 42 Cb 0.28 0.00 -0.16 0.00 -0.00 0.00 0.00 31.31 31.44 3kit n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 3kit s THR 43 N 0.00 0.64 0.55 5.87 2.01 -1.26 -5.02 115.64 118.42 3kit s THR 43 Ca 0.00 -1.01 0.25 0.00 0.31 0.00 0.00 61.69 61.24 3kit s THR 43 Cb 0.00 -1.35 0.37 0.00 0.01 0.00 0.00 72.50 71.53 3kit s THR 43 CO 0.00 -0.50 2.04 1.55 -0.69 0.00 0.00 174.62 177.02 3kit h PRO 44 N 8.18 0.00 -0.53 4.92 0.13 -1.96 -2.91 132.00 139.84 3kit h PRO 44 Ca -0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.97 3kit h PRO 44 Cb 1.05 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.18 3kit h PRO 44 CO 0.42 0.00 0.00 0.27 -0.23 0.00 0.00 178.00 178.46 3kit n ASN 45 N -4.22 4.92 0.00 1.44 0.23 -1.26 -4.72 115.26 111.64 3kit n ASN 45 Ca 0.06 -2.74 0.00 0.00 -0.53 0.00 0.00 54.58 51.36 3kit n ASN 45 Cb 0.45 -0.60 0.00 0.00 -2.08 0.00 0.00 39.78 37.55 3kit n ASN 45 CO 0.00 0.00 0.00 0.55 -0.93 0.00 0.00 177.26 176.88 3kit n VAL 46 N 0.56 0.00 -1.76 3.53 3.14 -1.10 -5.10 118.33 117.59 3kit n VAL 46 Ca 0.25 0.00 -0.01 0.00 -2.96 0.00 0.00 64.34 61.62 3kit n VAL 46 Cb 1.00 0.01 0.00 0.00 -1.06 0.00 0.00 33.84 33.79 3kit n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kit n ALA 47 N -0.71 -2.88 -2.63 1.55 0.00 -1.26 -5.02 120.51 109.57 3kit n ALA 47 Ca 0.00 0.21 -0.16 0.00 0.00 0.00 0.00 53.44 53.49 3kit n ALA 47 Cb 0.06 -0.69 0.02 0.00 0.00 0.00 0.00 19.45 18.84 3kit n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kit n MET 48 N -0.53 1.95 -4.01 0.00 0.00 -1.26 -5.03 117.12 108.24 3kit n MET 48 Ca 0.02 -3.71 -0.26 0.00 0.00 0.00 0.00 57.70 53.74 3kit n MET 48 Cb 0.13 -1.62 -0.03 0.00 0.00 0.00 0.00 33.22 31.70 3kit n MET 48 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 3kit s GLY 49 N -3.24 2.42 1.09 3.17 0.00 -1.25 -4.11 107.32 105.40 3kit s GLY 49 Ca 0.35 -1.40 -0.12 0.00 0.00 0.00 0.00 44.72 43.55 3kit s GLY 49 CO -0.05 -1.94 1.06 0.99 0.00 0.00 0.00 173.10 173.16 3kit s ASP 50 N -4.14 1.66 -0.70 1.64 1.01 -0.97 -4.62 116.67 110.55 3kit s ASP 50 Ca 0.33 1.57 -0.05 0.00 0.71 0.00 0.00 52.55 55.11 3kit s ASP 50 Cb -0.01 -2.27 0.18 0.00 1.01 0.00 0.00 42.92 41.83 3kit s ASP 50 CO 0.20 -3.79 0.55 -0.36 0.21 0.00 0.00 175.17 171.98 3kit s PHE 51 N -2.59 3.53 0.03 4.23 0.40 -0.12 -4.58 117.98 118.87 3kit s PHE 51 Ca 0.67 -2.59 -0.30 0.00 -0.60 0.00 0.00 56.93 54.11 3kit s PHE 51 Cb -0.23 -3.35 -0.05 0.00 0.51 0.00 0.00 43.02 39.90 3kit s PHE 51 CO 0.62 -0.86 1.17 0.08 0.70 0.00 0.00 175.22 176.92 3kit s VAL 52 N -0.16 4.20 -0.31 -0.44 1.01 -0.75 -1.99 120.40 121.97 3kit s VAL 52 Ca 0.18 1.57 0.03 0.00 0.00 0.00 0.00 61.98 63.77 3kit s VAL 52 Cb -0.17 -4.01 0.08 0.00 0.00 0.00 0.00 36.38 32.29 3kit s VAL 52 CO -0.05 0.10 -0.01 -0.69 0.00 0.00 0.00 175.10 174.45 3kit s VAL 53 N 1.27 2.27 -0.28 2.92 1.01 -0.21 -0.47 120.40 126.91 3kit s VAL 53 Ca 0.57 -2.07 -0.21 0.00 0.00 0.00 0.00 61.98 60.27 3kit s VAL 53 Cb -0.27 -2.55 -0.01 0.00 0.00 0.00 0.00 36.38 33.54 3kit s VAL 53 CO 0.28 -0.39 0.66 -0.69 0.00 0.00 0.00 175.10 174.96 3kit s VAL 54 N 0.98 4.94 0.29 2.92 1.01 -0.06 -1.64 120.40 128.84 3kit s VAL 54 Ca 0.03 1.06 -0.02 0.00 0.00 0.00 0.00 61.98 63.05 3kit s VAL 54 Cb -0.19 -3.99 -0.04 0.00 0.00 0.00 0.00 36.38 32.15 3kit s VAL 54 CO -0.07 -0.07 0.52 0.54 0.00 0.00 0.00 175.10 176.03 3kit s VAL 55 N 2.61 5.09 -0.51 2.92 0.11 0.00 -1.73 120.40 128.89 3kit s VAL 55 Ca 0.27 -0.20 -0.32 0.00 -2.93 0.00 0.00 61.98 58.80 3kit s VAL 55 Cb -0.15 -3.78 0.05 0.00 -1.53 0.00 0.00 36.38 30.97 3kit s VAL 55 CO 0.10 -0.38 0.65 -3.20 -3.33 0.00 0.00 175.10 168.95 3kit n ASN 56 N -1.18 -5.61 -2.04 3.54 4.05 -1.19 -4.49 115.26 108.34 3kit n ASN 56 Ca -0.03 -0.22 0.00 0.00 0.45 0.00 0.00 54.58 54.77 3kit n ASN 56 Cb 0.55 -1.97 0.00 0.00 1.23 0.00 0.00 39.78 39.59 3kit n ASN 56 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 3kit n ALA 57 N -0.56 0.00 -0.08 5.20 0.00 0.27 -4.51 120.51 120.83 3kit n ALA 57 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.34 3kit n ALA 57 Cb 0.67 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.12 3kit n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3kit n ASP 58 N 0.00 -0.45 0.00 0.00 5.75 -1.26 -4.42 116.55 116.17 3kit n ASP 58 Ca 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 54.79 54.82 3kit n ASP 58 Cb 0.00 -0.26 0.00 0.00 -1.03 0.00 0.00 41.12 39.83 3kit n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3kit n LYS 59 N -0.34 0.00 -1.17 0.11 4.76 -1.26 -4.82 118.16 115.43 3kit n LYS 59 Ca 0.00 0.00 -0.48 0.00 -2.87 0.00 0.00 58.31 54.96 3kit n LYS 59 Cb 0.01 -0.88 -0.08 0.00 -1.84 0.00 0.00 35.03 32.25 3kit n LYS 59 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 3kit n ILE 60 N 0.00 0.00 -0.83 -0.18 5.41 -1.00 -4.69 119.36 118.07 3kit n ILE 60 Ca 0.00 0.00 -0.29 0.00 1.00 0.00 0.00 62.75 63.46 3kit n ILE 60 Cb 0.00 -0.36 0.19 0.00 -0.71 0.00 0.00 39.64 38.76 3kit n ILE 60 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 176.55 176.42 3kit s ARG 61 N 2.82 0.28 -0.27 0.38 1.81 -0.27 -4.74 118.95 118.96 3kit s ARG 61 Ca 0.80 0.97 -0.08 0.00 -1.72 0.00 0.00 55.73 55.69 3kit s ARG 61 Cb -1.09 -1.68 0.12 0.00 -0.45 0.00 0.00 34.95 31.84 3kit s ARG 61 CO 0.56 -2.95 0.57 0.54 -0.68 0.00 0.00 175.30 173.34 3kit s VAL 62 N -2.69 -0.88 1.25 3.52 0.11 -1.26 -1.60 120.40 118.84 3kit s VAL 62 Ca 0.66 0.05 -0.19 0.00 -2.93 0.00 0.00 61.98 59.57 3kit s VAL 62 Cb -0.22 -0.89 0.30 0.00 -1.53 0.00 0.00 36.38 34.04 3kit s VAL 62 CO 0.60 0.02 1.06 0.42 -3.33 0.00 0.00 175.10 173.87 3kit s THR 63 N 2.80 1.55 0.00 5.04 -4.23 -1.26 -4.76 115.64 114.77 3kit s THR 63 Ca -0.02 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.49 3kit s THR 63 Cb -0.12 -2.35 0.00 0.00 1.34 0.00 0.00 72.50 71.36 3kit s THR 63 CO -0.17 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.52 3kit n GLY 64 N -0.25 0.75 2.75 3.99 0.00 -1.26 -3.39 105.19 107.78 3kit n GLY 64 Ca 0.12 -0.75 -0.36 0.00 0.00 0.00 0.00 46.02 45.03 3kit n GLY 64 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kit n LYS 65 N 0.00 4.45 0.00 1.61 2.85 -1.26 -4.78 118.16 121.03 3kit n LYS 65 Ca 0.00 -4.65 0.00 0.00 -1.05 0.00 0.00 58.31 52.61 3kit n LYS 65 Cb 0.00 -2.37 0.00 0.00 -0.65 0.00 0.00 35.03 32.01 3kit n LYS 65 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3kit n LYS 66 N -0.18 0.78 -4.44 -1.58 5.02 -1.22 -3.76 118.16 112.78 3kit n LYS 66 Ca 0.42 0.00 -0.31 0.00 -2.02 0.00 0.00 58.31 56.40 3kit n LYS 66 Cb 0.32 -1.10 -0.11 0.00 -0.02 0.00 0.00 35.03 34.12 3kit n LYS 66 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kit s LEU 67 N -0.74 2.86 0.00 -0.35 1.43 -1.26 -2.91 118.68 117.70 3kit s LEU 67 Ca 0.00 -0.38 0.00 0.00 -1.03 0.00 0.00 54.13 52.72 3kit s LEU 67 Cb 0.00 -1.67 0.00 0.00 0.03 0.00 0.00 46.19 44.55 3kit s LEU 67 CO 0.00 0.23 0.00 -0.62 0.23 0.00 0.00 176.35 176.19 3kit n GLU 68 N 1.20 0.00 0.00 1.70 -0.58 -1.26 -4.58 120.64 117.12 3kit n GLU 68 Ca -0.15 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.59 3kit n GLU 68 Cb 0.52 -3.50 0.00 0.00 -0.57 0.00 0.00 31.44 27.89 3kit n GLU 68 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 3kit n GLN 69 N -2.00 0.57 -2.75 3.49 6.02 -1.25 -5.01 117.38 116.45 3kit n GLN 69 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.56 3kit n GLN 69 Cb 0.00 -0.74 -0.03 0.00 1.02 0.00 0.00 30.24 30.49 3kit n GLN 69 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 3kit s LYS 70 N -1.48 3.86 -0.17 -1.09 2.20 -1.15 -4.98 119.74 116.94 3kit s LYS 70 Ca 0.00 0.65 -0.07 0.00 -0.36 0.00 0.00 55.97 56.19 3kit s LYS 70 Cb 0.00 -3.81 -0.04 0.00 -1.51 0.00 0.00 37.83 32.47 3kit s LYS 70 CO 0.00 -1.00 0.06 0.42 -0.36 0.00 0.00 175.35 174.47 3kit s ILE 71 N 3.63 4.78 0.07 5.43 1.01 -1.26 -0.61 121.20 134.25 3kit s ILE 71 Ca 0.41 -0.04 -0.09 0.00 0.00 0.00 0.00 60.65 60.93 3kit s ILE 71 Cb -0.11 -3.14 -0.06 0.00 0.01 0.00 0.00 42.46 39.17 3kit s ILE 71 CO 0.20 0.49 0.37 -0.31 0.00 0.00 0.00 174.94 175.69 3kit s TYR 72 N 0.14 3.57 0.08 3.97 4.12 0.26 -4.87 117.35 124.63 3kit s TYR 72 Ca 0.05 0.72 0.08 0.00 0.02 0.00 0.00 57.07 57.94 3kit s TYR 72 Cb -0.12 -2.11 -0.04 0.00 -1.52 0.00 0.00 41.96 38.17 3kit s TYR 72 CO 0.01 0.53 -0.18 0.99 0.02 0.00 0.00 175.55 176.92 3kit s THR 73 N -1.40 2.85 -0.13 -0.71 2.01 -1.26 -0.25 115.64 116.75 3kit s THR 73 Ca 0.32 -1.35 -0.11 0.00 0.31 0.00 0.00 61.69 60.87 3kit s THR 73 Cb -0.14 -2.26 0.04 0.00 0.01 0.00 0.00 72.50 70.15 3kit s THR 73 CO 0.18 0.21 0.33 -0.13 -0.69 0.00 0.00 174.62 174.52 3kit s ARG 74 N -1.83 0.37 -0.12 4.92 0.52 -0.19 -4.96 118.95 117.65 3kit s ARG 74 Ca 0.17 0.51 -0.01 0.00 -0.52 0.00 0.00 55.73 55.89 3kit s ARG 74 Cb -0.11 0.13 0.03 0.00 0.52 0.00 0.00 34.95 35.52 3kit s ARG 74 CO 0.08 -0.07 -0.07 -0.47 0.02 0.00 0.00 175.30 174.79 3kit s TYR 75 N 0.45 1.50 0.17 -0.53 5.04 -1.25 0.17 117.35 122.91 3kit s TYR 75 Ca -0.02 -0.80 -0.13 0.00 -2.44 0.00 0.00 57.07 53.68 3kit s TYR 75 Cb -0.04 -1.23 -0.07 0.00 0.35 0.00 0.00 41.96 40.96 3kit s TYR 75 CO -0.02 -0.53 0.56 -1.54 -1.34 0.00 0.00 175.55 172.68 3kit s SER 76 N 1.70 6.78 0.00 4.32 1.04 -0.11 -4.91 113.70 122.53 3kit s SER 76 Ca 0.04 1.06 0.00 0.00 0.48 0.00 0.00 55.95 57.53 3kit s SER 76 Cb -0.13 -2.28 0.00 0.00 0.10 0.00 0.00 66.02 63.71 3kit s SER 76 CO -0.08 0.05 0.30 0.61 0.98 0.00 0.00 173.24 175.10 3kit n GLY 77 N 0.54 0.00 3.91 7.32 0.00 -1.26 -4.52 105.19 111.18 3kit n GLY 77 Ca -0.04 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.71 3kit n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kit s TYR 78 N -1.70 3.36 0.20 1.61 1.51 -1.26 -5.02 117.35 116.05 3kit s TYR 78 Ca 0.00 0.72 -0.30 0.00 -1.01 0.00 0.00 57.07 56.48 3kit s TYR 78 Cb 0.00 -2.62 -0.09 0.00 -0.11 0.00 0.00 41.96 39.14 3kit s TYR 78 CO 0.00 -0.67 1.40 -2.14 -1.11 0.00 0.00 175.55 173.03 3kit s PRO 79 N -4.93 4.31 -1.59 -1.71 0.02 -1.26 -2.03 135.00 127.80 3kit s PRO 79 Ca 0.52 2.18 0.00 0.00 0.02 0.00 0.00 61.00 63.73 3kit s PRO 79 Cb -0.10 -3.17 0.00 0.00 0.02 0.00 0.00 34.50 31.25 3kit s PRO 79 CO 0.46 -0.39 0.00 0.41 -0.33 0.00 0.00 177.00 177.14 3kit n GLY 80 N 2.70 0.27 1.39 0.52 0.00 -1.26 -4.87 105.19 103.94 3kit n GLY 80 Ca 0.08 -0.17 -0.05 0.00 0.00 0.00 0.00 46.02 45.89 3kit n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kit n GLY 81 N -0.96 2.75 3.58 -0.02 0.00 -0.86 -4.84 105.19 104.84 3kit n GLY 81 Ca -0.20 -0.47 -0.41 0.00 0.00 0.00 0.00 46.02 44.95 3kit n GLY 81 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kit s LEU 82 N -1.41 4.22 -0.17 0.99 2.96 -1.26 -0.93 118.68 123.08 3kit s LEU 82 Ca 0.26 0.21 -0.08 0.00 -0.22 0.00 0.00 54.13 54.30 3kit s LEU 82 Cb 0.21 -2.67 -0.04 0.00 0.50 0.00 0.00 46.19 44.18 3kit s LEU 82 CO 0.06 -0.45 0.11 -0.54 -1.32 0.00 0.00 176.35 174.22 3kit s LYS 83 N 2.46 3.85 -0.18 1.98 -0.14 0.45 -4.94 119.74 123.22 3kit s LYS 83 Ca 0.21 -0.22 0.01 0.00 -1.36 0.00 0.00 55.97 54.61 3kit s LYS 83 Cb -0.15 -3.28 0.03 0.00 -1.68 0.00 0.00 37.83 32.75 3kit s LYS 83 CO 0.12 0.47 -0.16 0.15 -0.76 0.00 0.00 175.35 175.17 3kit s LYS 84 N -0.14 2.56 -0.12 1.68 1.02 -1.26 -1.02 119.74 122.47 3kit s LYS 84 Ca 0.10 -0.79 0.03 0.00 0.02 0.00 0.00 55.97 55.32 3kit s LYS 84 Cb -0.12 -2.43 0.01 0.00 -0.52 0.00 0.00 37.83 34.78 3kit s LYS 84 CO 0.00 -0.28 -0.19 0.42 -0.92 0.00 0.00 175.35 174.38 3kit s ILE 85 N 1.35 1.80 0.63 2.17 1.01 0.65 -4.91 121.20 123.89 3kit s ILE 85 Ca 0.03 -0.83 -0.14 0.00 0.00 0.00 0.00 60.65 59.70 3kit s ILE 85 Cb -0.14 -1.60 -0.02 0.00 0.01 0.00 0.00 42.46 40.71 3kit s ILE 85 CO -0.11 0.50 1.06 -2.16 0.00 0.00 0.00 174.94 174.23 3kit s PRO 86 N 0.77 3.18 0.19 2.79 0.04 -1.26 0.90 135.00 141.61 3kit s PRO 86 Ca -0.10 1.14 -0.13 0.00 0.04 0.00 0.00 61.00 61.95 3kit s PRO 86 Cb -0.16 -2.02 0.20 0.00 0.04 0.00 0.00 34.50 32.57 3kit s PRO 86 CO 0.01 -0.92 1.69 1.25 0.04 0.00 0.00 177.00 179.07 3kit h LEU 87 N 0.09 -0.15 -0.79 -3.56 6.46 -1.09 -1.53 115.31 114.74 3kit h LEU 87 Ca -0.46 0.11 0.17 0.00 -0.12 0.00 0.00 57.88 57.59 3kit h LEU 87 Cb 1.22 0.19 -0.14 0.00 -0.73 0.00 0.00 40.66 41.19 3kit h LEU 87 CO 0.57 -0.05 -0.10 -0.33 -0.62 0.00 0.00 178.44 177.92 3kit h GLU 88 N 0.15 0.04 -0.34 1.25 5.08 -1.86 0.91 114.58 119.81 3kit h GLU 88 Ca 0.26 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.59 3kit h GLU 88 Cb 0.38 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.61 3kit h GLU 88 CO -0.40 0.03 0.09 0.87 -1.00 0.00 0.00 179.01 178.59 3kit h LYS 89 N 0.04 0.49 0.17 2.33 1.79 -1.66 -0.76 116.57 118.98 3kit h LYS 89 Ca 0.41 -0.07 -0.01 0.00 -2.18 0.00 0.00 60.65 58.80 3kit h LYS 89 Cb 0.69 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.25 3kit h LYS 89 CO -0.76 0.45 -0.08 0.52 -1.08 0.00 0.00 179.45 178.50 3kit h MET 90 N 0.49 -0.23 -0.14 3.15 2.86 -0.56 -1.90 114.93 118.59 3kit h MET 90 Ca 0.12 0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.77 3kit h MET 90 Cb 0.18 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.89 3kit h MET 90 CO -0.00 0.10 0.09 -0.07 1.06 0.00 0.00 176.91 178.08 3kit h LEU 91 N -0.57 0.17 -1.74 1.22 3.38 -1.37 -1.26 115.31 115.13 3kit h LEU 91 Ca -0.02 -0.04 0.19 0.00 0.09 0.00 0.00 57.88 58.10 3kit h LEU 91 Cb 0.43 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 3kit h LEU 91 CO 0.04 0.15 0.70 0.00 0.09 0.00 0.00 178.44 179.42 3kit h ALA 92 N 1.02 2.45 -1.92 1.53 0.00 -1.09 -3.31 119.26 117.94 3kit h ALA 92 Ca 0.05 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 55.02 3kit h ALA 92 Cb 0.02 0.05 -0.21 0.00 0.00 0.00 0.00 17.79 17.65 3kit h ALA 92 CO -0.01 -1.04 -0.08 -0.08 0.00 0.00 0.00 179.25 178.04 3kit s THR 93 N -4.60 -0.83 -0.43 0.00 -1.32 -0.53 -4.93 115.64 103.00 3kit s THR 93 Ca -0.04 0.00 -0.00 0.00 -1.21 0.00 0.00 61.69 60.44 3kit s THR 93 Cb 0.16 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.15 3kit s THR 93 CO 0.55 0.00 0.36 1.41 -2.21 0.00 0.00 174.62 174.74 3kit n HIS 94 N 5.26 -0.80 -0.23 9.09 8.25 -1.19 -4.38 115.22 131.23 3kit n HIS 94 Ca -0.13 0.34 -0.07 0.00 -0.26 0.00 0.00 57.72 57.60 3kit n HIS 94 Cb 0.51 -3.09 0.06 0.00 1.12 0.00 0.00 29.99 28.58 3kit n HIS 94 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3kit h PRO 95 N -0.69 1.09 0.00 -0.41 0.13 -1.52 -2.77 132.00 127.83 3kit h PRO 95 Ca -0.21 -0.29 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 3kit h PRO 95 Cb 1.12 -0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.12 3kit h PRO 95 CO 0.18 1.00 0.17 1.05 -0.23 0.00 0.00 178.00 180.17 3kit h GLU 96 N 1.02 0.00 -0.01 0.86 9.09 -1.91 -0.97 114.58 122.66 3kit h GLU 96 Ca 0.20 0.00 -0.00 0.00 0.05 0.00 0.00 59.36 59.61 3kit h GLU 96 Cb 0.44 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.54 3kit h GLU 96 CO 0.01 0.00 -0.00 -0.09 0.05 0.00 0.00 179.01 178.98 3kit h ARG 97 N 0.00 0.02 -0.95 1.06 2.43 -1.84 -2.71 114.38 112.39 3kit h ARG 97 Ca 0.00 -0.01 0.19 0.00 -0.81 0.00 0.00 59.98 59.35 3kit h ARG 97 Cb 0.35 -0.00 -0.18 0.00 -0.42 0.00 0.00 29.97 29.72 3kit h ARG 97 CO 0.00 0.43 -0.25 0.28 -1.51 0.00 0.00 179.97 178.92 3kit h VAL 98 N -0.39 0.05 -0.18 0.20 2.07 -1.32 0.38 116.25 117.06 3kit h VAL 98 Ca 0.00 0.00 -0.13 0.00 0.82 0.00 0.00 66.70 67.39 3kit h VAL 98 Cb 0.42 0.05 0.00 0.00 -1.52 0.00 0.00 31.29 30.24 3kit h VAL 98 CO 0.00 0.00 -0.39 0.25 0.02 0.00 0.00 177.57 177.45 3kit h LEU 99 N -0.00 0.64 0.10 2.57 7.12 -1.69 -3.06 115.31 121.00 3kit h LEU 99 Ca 0.45 -0.56 0.02 0.00 0.13 0.00 0.00 57.88 57.92 3kit h LEU 99 Cb 0.69 -0.19 -0.05 0.00 -0.53 0.00 0.00 40.66 40.58 3kit h LEU 99 CO -0.98 1.09 -0.44 -0.33 -0.13 0.00 0.00 178.44 177.65 3kit h GLU 100 N 0.23 -0.63 -0.80 1.25 5.08 -0.32 -2.00 114.58 117.38 3kit h GLU 100 Ca 0.00 0.04 0.18 0.00 -1.00 0.00 0.00 59.36 58.58 3kit h GLU 100 Cb 0.99 0.14 -0.05 0.00 0.50 0.00 0.00 28.75 30.33 3kit h GLU 100 CO 0.09 -0.42 0.54 1.25 -1.00 0.00 0.00 179.01 179.46 3kit h HIS 101 N -0.66 0.42 -0.07 4.33 2.76 -0.47 0.32 115.15 121.78 3kit h HIS 101 Ca 0.02 0.01 -0.22 0.00 -2.20 0.00 0.00 60.37 57.98 3kit h HIS 101 Cb 0.69 -0.13 0.01 0.00 1.55 0.00 0.00 27.41 29.53 3kit h HIS 101 CO -0.39 0.14 -0.85 0.00 -1.30 0.00 0.00 177.93 175.52 3kit h ALA 102 N 1.63 0.36 -0.13 5.26 0.00 -1.29 -2.63 119.26 122.46 3kit h ALA 102 Ca 0.40 -0.64 -0.09 0.00 0.00 0.00 0.00 54.91 54.58 3kit h ALA 102 Cb 1.05 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.83 3kit h ALA 102 CO -0.12 0.73 -0.27 0.28 0.00 0.00 0.00 179.25 179.87 3kit h VAL 103 N 0.38 1.37 -0.36 0.00 2.07 -0.56 -3.12 116.25 116.03 3kit h VAL 103 Ca -0.07 -1.55 0.08 0.00 0.82 0.00 0.00 66.70 65.98 3kit h VAL 103 Cb 1.47 2.04 -0.08 0.00 -1.52 0.00 0.00 31.29 33.20 3kit h VAL 103 CO 0.16 0.46 -0.24 0.50 0.02 0.00 0.00 177.57 178.47 3kit h LYS 104 N 0.02 -0.18 0.00 1.57 3.64 -1.04 0.18 116.57 120.76 3kit h LYS 104 Ca 0.00 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 3kit h LYS 104 Cb 0.87 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.73 3kit h LYS 104 CO 0.06 -0.12 0.00 0.41 -2.27 0.00 0.00 179.45 177.53 3kit n GLY 105 N -1.39 -0.46 0.52 5.01 0.00 -0.99 -1.27 105.19 106.61 3kit n GLY 105 Ca 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 46.02 46.08 3kit n GLY 105 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3kit n MET 106 N -1.40 2.71 -4.16 1.61 2.81 0.60 -4.98 117.12 114.31 3kit n MET 106 Ca 0.01 -2.24 -0.27 0.00 -1.81 0.00 0.00 57.70 53.39 3kit n MET 106 Cb 0.02 -1.41 -0.07 0.00 -0.71 0.00 0.00 33.22 31.05 3kit n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 3kit s LEU 107 N -1.76 3.50 0.47 4.03 1.43 -0.40 -4.95 118.68 121.01 3kit s LEU 107 Ca 0.25 -0.29 -0.23 0.00 -1.03 0.00 0.00 54.13 52.83 3kit s LEU 107 Cb 0.18 -2.14 -0.08 0.00 0.03 0.00 0.00 46.19 44.18 3kit s LEU 107 CO 0.09 0.09 1.11 -2.65 0.23 0.00 0.00 176.35 175.22 3kit n PRO 108 N -0.16 1.46 0.25 1.29 -0.02 -1.26 -4.93 135.00 131.63 3kit n PRO 108 Ca -0.09 0.53 0.12 0.00 -2.02 0.00 0.00 63.50 62.04 3kit n PRO 108 Cb 0.55 -2.23 0.64 0.00 -0.02 0.00 0.00 33.50 32.44 3kit n PRO 108 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 3kit h LYS 109 N 1.46 0.00 0.00 -0.52 1.57 -1.95 -3.32 116.57 113.81 3kit h LYS 109 Ca -0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 3kit h LYS 109 Cb 1.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.64 3kit h LYS 109 CO 0.56 0.16 0.00 0.41 -0.57 0.00 0.00 179.45 180.01 3kit n GLY 110 N -0.39 -2.16 0.19 3.86 0.00 -1.26 -4.79 105.19 100.63 3kit n GLY 110 Ca -0.01 -1.44 0.06 0.00 0.00 0.00 0.00 46.02 44.63 3kit n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3kit h PRO 111 N 0.00 0.00 0.00 1.61 0.11 -1.98 -2.48 132.00 129.26 3kit h PRO 111 Ca 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.11 3kit h PRO 111 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 3kit h PRO 111 CO 0.00 0.37 -0.00 1.25 -0.21 0.00 0.00 178.00 179.41 3kit h LEU 112 N 0.00 -0.00 -2.55 2.35 5.85 -1.92 -0.01 115.31 119.02 3kit h LEU 112 Ca -0.00 -0.77 0.01 0.00 0.84 0.00 0.00 57.88 57.96 3kit h LEU 112 Cb 0.84 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.87 3kit h LEU 112 CO 0.05 0.77 0.03 1.23 -0.34 0.00 0.00 178.44 180.17 3kit h GLY 113 N -0.77 0.00 1.68 3.75 0.00 -1.64 0.93 103.07 107.02 3kit h GLY 113 Ca -0.00 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.07 3kit h GLY 113 CO 0.00 0.00 -1.18 -0.09 0.00 0.00 0.00 176.54 175.27 3kit h ARG 114 N 0.00 0.24 -0.04 4.80 2.43 -1.30 -2.46 114.38 118.05 3kit h ARG 114 Ca 0.01 -0.40 -0.21 0.00 -0.81 0.00 0.00 59.98 58.57 3kit h ARG 114 Cb 0.06 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 3kit h ARG 114 CO -0.00 1.18 -0.85 -0.09 -1.51 0.00 0.00 179.97 178.70 3kit h ARG 115 N 0.07 0.45 -0.32 0.20 2.43 0.17 -3.10 114.38 114.27 3kit h ARG 115 Ca -0.11 -0.42 -0.09 0.00 -0.81 0.00 0.00 59.98 58.54 3kit h ARG 115 Cb 1.91 0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 31.55 3kit h ARG 115 CO 0.19 1.07 -0.18 -0.07 -1.51 0.00 0.00 179.97 179.47 3kit h LEU 116 N 0.28 0.59 -2.20 3.80 3.38 0.64 -1.69 115.31 120.10 3kit h LEU 116 Ca -0.06 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.76 3kit h LEU 116 Cb 1.46 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 42.05 3kit h LEU 116 CO 0.15 0.78 0.09 0.15 0.09 0.00 0.00 178.44 179.70 3kit h PHE 117 N 0.53 0.00 0.00 1.13 3.57 -1.36 -0.73 116.94 120.09 3kit h PHE 117 Ca 0.09 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.55 3kit h PHE 117 Cb 0.61 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.34 3kit h PHE 117 CO 0.02 0.00 -0.18 0.87 -2.23 0.00 0.00 178.31 176.79 3kit h LYS 118 N 0.00 0.00 -0.00 1.11 1.57 -1.37 -2.55 116.57 115.33 3kit h LYS 118 Ca 0.05 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3kit h LYS 118 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.53 3kit h LYS 118 CO -0.00 0.18 0.00 0.54 -0.57 0.00 0.00 179.45 179.60 3kit n ARG 119 N -3.27 1.00 -4.08 3.15 5.12 -0.28 -4.68 116.66 113.62 3kit n ARG 119 Ca 0.01 -0.01 -0.35 0.00 -1.93 0.00 0.00 57.85 55.57 3kit n ARG 119 Cb 0.45 -1.17 -0.12 0.00 -1.16 0.00 0.00 32.46 30.46 3kit n ARG 119 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 3kit s LEU 120 N -1.34 3.30 -0.26 0.55 1.98 -0.96 -1.81 118.68 120.14 3kit s LEU 120 Ca 0.16 -0.18 0.02 0.00 -2.89 0.00 0.00 54.13 51.24 3kit s LEU 120 Cb 0.07 -1.83 0.06 0.00 0.66 0.00 0.00 46.19 45.15 3kit s LEU 120 CO 0.13 0.07 -0.07 -0.54 -1.89 0.00 0.00 176.35 174.05 3kit s LYS 121 N 0.95 1.86 -0.11 1.98 3.01 0.38 -5.01 119.74 122.79 3kit s LYS 121 Ca 0.01 -1.22 -0.01 0.00 -1.01 0.00 0.00 55.97 53.74 3kit s LYS 121 Cb -0.14 -2.76 -0.03 0.00 -1.01 0.00 0.00 37.83 33.89 3kit s LYS 121 CO 0.02 -0.62 -0.06 0.08 0.51 0.00 0.00 175.35 175.27 3kit s VAL 122 N 1.23 3.70 0.22 3.17 1.01 -1.26 -0.89 120.40 127.58 3kit s VAL 122 Ca -0.05 -0.45 0.00 0.00 0.00 0.00 0.00 61.98 61.47 3kit s VAL 122 Cb -0.19 -2.56 -0.05 0.00 0.00 0.00 0.00 36.38 33.58 3kit s VAL 122 CO -0.06 0.55 0.10 -0.31 0.00 0.00 0.00 175.10 175.37 3kit s TYR 123 N -0.21 1.32 -0.19 5.22 1.51 -0.71 -4.95 117.35 119.35 3kit s TYR 123 Ca 0.03 -1.25 0.00 0.00 -1.01 0.00 0.00 57.07 54.85 3kit s TYR 123 Cb -0.13 -0.72 0.04 0.00 -0.11 0.00 0.00 41.96 41.04 3kit s TYR 123 CO 0.03 -0.45 -0.10 0.00 -1.11 0.00 0.00 175.55 173.92 3kit s ALA 124 N -3.92 1.87 0.00 3.71 0.00 -1.26 0.95 121.76 123.10 3kit s ALA 124 Ca 0.36 -1.09 0.00 0.00 0.00 0.00 0.00 51.96 51.24 3kit s ALA 124 Cb 0.07 -1.22 0.00 0.00 0.00 0.00 0.00 23.12 21.97 3kit s ALA 124 CO 0.11 -0.76 0.00 0.41 0.00 0.00 0.00 175.76 175.52 3kit n GLY 125 N 4.74 -1.47 0.00 0.00 0.00 -1.26 -4.79 105.19 102.41 3kit n GLY 125 Ca -0.14 0.57 0.00 0.00 0.00 0.00 0.00 46.02 46.45 3kit n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kit n PRO 126 N -0.29 3.08 -1.10 1.61 -0.04 -1.26 -4.82 135.00 132.19 3kit n PRO 126 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3kit n PRO 126 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 3kit n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3kit n ASP 127 N 0.00 -1.47 -4.38 3.54 9.92 -1.26 -4.62 116.55 118.28 3kit n ASP 127 Ca 0.00 0.00 -0.39 0.00 -0.53 0.00 0.00 54.79 53.87 3kit n ASP 127 Cb 0.00 -0.73 -0.12 0.00 -0.64 0.00 0.00 41.12 39.63 3kit n ASP 127 CO 0.00 0.00 0.00 -1.38 0.13 0.00 0.00 177.20 175.95 3kit s HIS 128 N 0.00 3.22 0.57 1.24 -3.43 -1.26 -4.92 115.29 110.71 3kit s HIS 128 Ca 0.00 -0.89 0.04 0.00 -0.80 0.00 0.00 55.06 53.41 3kit s HIS 128 Cb 0.00 -2.38 0.21 0.00 -1.43 0.00 0.00 32.58 28.98 3kit s HIS 128 CO 0.00 -0.59 1.06 -1.00 -2.00 0.00 0.00 174.74 172.21 3kit h PRO 129 N 8.37 0.00 -5.61 -0.38 0.13 -2.02 -3.41 132.00 129.07 3kit h PRO 129 Ca -0.28 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.27 3kit h PRO 129 Cb 1.12 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.16 3kit h PRO 129 CO 0.64 0.00 -0.23 -1.01 -0.23 0.00 0.00 178.00 177.17 3kit s HIS 130 N -3.78 3.49 -0.50 1.56 3.76 -1.26 -4.95 115.29 113.61 3kit s HIS 130 Ca -0.00 0.74 0.03 0.00 -0.15 0.00 0.00 55.06 55.68 3kit s HIS 130 Cb 0.01 -2.45 0.42 0.00 1.11 0.00 0.00 32.58 31.68 3kit s HIS 130 CO 0.03 0.20 1.44 1.04 -0.85 0.00 0.00 174.74 176.60 3kit n GLN 131 N 3.62 3.26 -1.31 1.40 1.13 -1.26 -4.65 117.38 119.57 3kit n GLN 131 Ca -0.09 -4.04 -0.32 0.00 -1.94 0.00 0.00 57.00 50.60 3kit n GLN 131 Cb 0.52 -2.27 0.10 0.00 0.11 0.00 0.00 30.24 28.70 3kit n GLN 131 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3kit n ALA 132 N -0.63 6.15 0.00 -1.58 0.00 -1.26 -5.02 120.51 118.17 3kit n ALA 132 Ca 0.47 -3.35 0.00 0.00 0.00 0.00 0.00 53.44 50.56 3kit n ALA 132 Cb 0.68 -1.68 0.00 0.00 0.00 0.00 0.00 19.45 18.46 3kit n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3kit n GLN 133 N -0.97 0.00 0.00 0.00 7.27 -1.26 -4.83 117.38 117.59 3kit n GLN 133 Ca 0.62 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.69 3kit n GLN 133 Cb 0.90 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.55 3kit n GLN 133 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 3kit n ARG 134 N 0.00 0.00 -1.53 3.69 1.85 -1.26 -5.00 116.66 114.42 3kit n ARG 134 Ca 0.00 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.53 3kit n ARG 134 Cb 0.00 0.00 -0.11 0.00 -1.05 0.00 0.00 32.46 31.30 3kit n ARG 134 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 3kit n PRO 135 N 0.00 0.42 -1.76 2.89 -0.02 -1.17 -4.16 135.00 131.19 3kit n PRO 135 Ca 0.00 -0.14 -0.41 0.00 -2.02 0.00 0.00 63.50 60.93 3kit n PRO 135 Cb 0.00 -2.39 -0.01 0.00 -0.02 0.00 0.00 33.50 31.08 3kit n PRO 135 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3kit s GLU 136 N 8.42 4.10 0.06 -0.52 2.12 -1.26 -3.19 118.70 128.43 3kit s GLU 136 Ca 1.16 2.61 0.09 0.00 0.36 0.00 0.00 54.97 59.19 3kit s GLU 136 Cb -0.66 -2.99 -0.03 0.00 0.26 0.00 0.00 34.13 30.71 3kit s GLU 136 CO 0.37 -0.62 -0.25 0.15 -0.54 0.00 0.00 175.26 174.37 3kit s LYS 137 N -1.19 1.77 0.00 4.30 1.02 0.07 -4.89 119.74 120.82 3kit s LYS 137 Ca 0.59 -1.14 0.08 0.00 0.02 0.00 0.00 55.97 55.53 3kit s LYS 137 Cb -0.48 -2.01 0.07 0.00 -0.52 0.00 0.00 37.83 34.89 3kit s LYS 137 CO 0.55 0.50 0.77 1.28 -0.92 0.00 0.00 175.35 177.53