#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy s LYS 2 N 0.00 0.70 0.00 2.12 1.02 -1.26 -5.06 119.74 117.27 3kiy s LYS 2 Ca 0.00 0.51 0.02 0.00 0.02 0.00 0.00 55.97 56.52 3kiy s LYS 2 Cb 0.00 0.34 0.01 0.00 -0.52 0.00 0.00 37.83 37.66 3kiy s LYS 2 CO 0.00 -0.15 0.55 2.41 -0.92 0.00 0.00 175.35 177.24 3kiy n THR 3 N 1.71 0.00 0.00 2.17 -1.04 -1.26 -4.97 114.28 110.90 3kiy n THR 3 Ca -0.13 -0.50 0.00 0.00 -2.04 0.00 0.00 64.05 61.37 3kiy n THR 3 Cb 0.56 1.03 0.00 0.00 -1.82 0.00 0.00 70.33 70.11 3kiy n THR 3 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3kiy n TYR 4 N 0.09 0.00 -0.46 -1.42 0.18 -1.26 -4.78 117.16 109.51 3kiy n TYR 4 Ca 0.01 0.00 -0.15 0.00 1.88 0.00 0.00 57.90 59.64 3kiy n TYR 4 Cb 0.04 -0.39 -0.01 0.00 -0.38 0.00 0.00 39.34 38.60 3kiy n TYR 4 CO 0.00 0.00 0.00 1.55 -2.08 0.00 0.00 176.86 176.33 3kiy n VAL 5 N -0.29 0.50 -2.62 -3.48 3.14 -1.26 -5.00 118.33 109.33 3kiy n VAL 5 Ca 0.00 -0.17 0.00 0.00 -2.96 0.00 0.00 64.34 61.21 3kiy n VAL 5 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 32.78 3kiy n VAL 5 CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 3kiy n PRO 6 N 0.38 1.22 -4.13 1.45 -0.04 -1.26 -5.14 135.00 127.47 3kiy n PRO 6 Ca 0.05 0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.42 3kiy n PRO 6 Cb 0.10 0.00 -0.10 0.00 -0.04 0.00 0.00 33.50 33.46 3kiy n PRO 6 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3kiy s LYS 7 N -1.29 0.81 -0.24 0.54 1.02 -1.26 -5.09 119.74 114.23 3kiy s LYS 7 Ca 0.00 -1.35 -0.37 0.00 0.02 0.00 0.00 55.97 54.26 3kiy s LYS 7 Cb 0.00 0.19 -0.13 0.00 -0.52 0.00 0.00 37.83 37.37 3kiy s LYS 7 CO 0.00 -0.19 1.88 1.04 -0.92 0.00 0.00 175.35 177.17 3kiy n GLN 8 N -0.02 1.47 -4.17 1.68 6.02 -1.26 -4.96 117.38 116.14 3kiy n GLN 8 Ca -0.09 0.52 -0.28 0.00 -0.01 0.00 0.00 57.00 57.14 3kiy n GLN 8 Cb 0.63 -2.35 -0.08 0.00 1.02 0.00 0.00 30.24 29.46 3kiy n GLN 8 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3kiy s VAL 9 N 4.52 3.86 -0.00 5.09 1.01 -1.26 -5.06 120.40 128.55 3kiy s VAL 9 Ca 0.99 -1.27 -0.30 0.00 0.00 0.00 0.00 61.98 61.40 3kiy s VAL 9 Cb -0.91 -2.91 -0.07 0.00 0.00 0.00 0.00 36.38 32.49 3kiy s VAL 9 CO 0.58 -0.04 1.79 -0.70 0.00 0.00 0.00 175.10 176.73 3kiy s GLU 10 N -2.76 4.16 0.04 2.72 2.56 -1.26 -4.90 118.70 119.26 3kiy s GLU 10 Ca 0.27 2.38 -0.31 0.00 0.00 0.00 0.00 54.97 57.31 3kiy s GLU 10 Cb -0.10 -4.03 -0.10 0.00 2.00 0.00 0.00 34.13 31.90 3kiy s GLU 10 CO 0.19 -0.88 1.91 -0.35 -0.56 0.00 0.00 175.26 175.57 3kiy n PRO 11 N 7.18 2.70 -1.82 4.30 -0.04 -1.26 -4.98 135.00 141.07 3kiy n PRO 11 Ca 0.18 0.99 -0.32 0.00 -0.04 0.00 0.00 63.50 64.31 3kiy n PRO 11 Cb 0.42 -2.90 0.03 0.00 -0.04 0.00 0.00 33.50 31.00 3kiy n PRO 11 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 3kiy s ARG 12 N 3.86 3.23 -0.10 0.54 3.52 -1.26 -4.90 118.95 123.84 3kiy s ARG 12 Ca 0.88 1.00 0.02 0.00 -0.13 0.00 0.00 55.73 57.49 3kiy s ARG 12 Cb -0.50 -2.03 0.02 0.00 -1.56 0.00 0.00 34.95 30.87 3kiy s ARG 12 CO 0.43 -0.87 -0.14 -1.58 -0.81 0.00 0.00 175.30 172.33 3kiy s TRP 13 N -2.86 1.77 -0.07 5.12 0.52 -1.26 -1.21 118.94 120.95 3kiy s TRP 13 Ca 0.59 -0.79 0.04 0.00 0.02 0.00 0.00 56.10 55.97 3kiy s TRP 13 Cb -0.14 -1.30 -0.01 0.00 -1.15 0.00 0.00 33.47 30.87 3kiy s TRP 13 CO 0.47 -0.42 -0.21 0.08 0.02 0.00 0.00 176.95 176.90 3kiy s VAL 14 N 0.96 2.45 -0.17 4.03 1.01 -0.81 -2.53 120.40 125.33 3kiy s VAL 14 Ca -0.08 -0.92 -0.07 0.00 0.00 0.00 0.00 61.98 60.91 3kiy s VAL 14 Cb -0.15 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.26 3kiy s VAL 14 CO -0.01 0.57 0.07 -0.22 0.00 0.00 0.00 175.10 175.51 3kiy s LEU 15 N -0.20 3.88 0.02 3.92 1.98 -1.24 -0.38 118.68 126.66 3kiy s LEU 15 Ca -0.02 0.13 -0.10 0.00 -2.89 0.00 0.00 54.13 51.26 3kiy s LEU 15 Cb -0.13 -1.98 0.01 0.00 0.66 0.00 0.00 46.19 44.75 3kiy s LEU 15 CO 0.03 0.20 0.20 -0.51 -1.89 0.00 0.00 176.35 174.39 3kiy s ILE 16 N 0.19 0.09 -0.34 6.68 2.07 -1.06 -0.81 121.20 128.02 3kiy s ILE 16 Ca 0.05 -0.75 -0.07 0.00 -1.41 0.00 0.00 60.65 58.46 3kiy s ILE 16 Cb -0.12 -0.71 0.20 0.00 0.13 0.00 0.00 42.46 41.96 3kiy s ILE 16 CO 0.00 -0.42 1.05 -0.62 -1.91 0.00 0.00 174.94 173.05 3kiy s ASP 17 N -1.73 -0.36 -1.29 4.50 3.68 -1.26 -1.35 116.67 118.86 3kiy s ASP 17 Ca -0.10 -0.31 -0.06 0.00 2.13 0.00 0.00 52.55 54.22 3kiy s ASP 17 Cb -0.04 0.47 0.09 0.00 -1.45 0.00 0.00 42.92 41.99 3kiy s ASP 17 CO -0.01 -0.03 2.49 0.00 0.13 0.00 0.00 175.17 177.75 3kiy n ALA 18 N 3.17 6.88 -0.57 3.66 0.00 -1.26 -4.68 120.51 127.70 3kiy n ALA 18 Ca 0.09 -3.93 0.47 0.00 0.00 0.00 0.00 53.44 50.06 3kiy n ALA 18 Cb 0.64 -2.80 0.77 0.00 0.00 0.00 0.00 19.45 18.06 3kiy n ALA 18 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kiy h GLU 19 N 4.53 0.00 -0.66 0.00 4.11 -1.89 3.15 114.58 123.81 3kiy h GLU 19 Ca 0.70 0.00 -0.24 0.00 0.07 0.00 0.00 59.36 59.89 3kiy h GLU 19 Cb 0.34 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 29.44 3kiy h GLU 19 CO 1.46 0.00 0.25 0.41 0.07 0.00 0.00 179.01 181.20 3kiy n GLY 20 N -1.87 4.10 3.90 1.06 0.00 -1.26 -1.99 105.19 109.13 3kiy n GLY 20 Ca 0.38 -1.07 -0.22 0.00 0.00 0.00 0.00 46.02 45.11 3kiy n GLY 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kiy s LYS 21 N -3.08 3.19 -0.31 1.61 2.20 1.05 -4.51 119.74 119.89 3kiy s LYS 21 Ca 0.52 -0.88 -0.29 0.00 -0.36 0.00 0.00 55.97 54.97 3kiy s LYS 21 Cb 0.43 -2.74 -0.02 0.00 -1.51 0.00 0.00 37.83 33.99 3kiy s LYS 21 CO 0.10 0.43 1.74 0.99 -0.36 0.00 0.00 175.35 178.25 3kiy s THR 22 N -2.01 3.54 0.48 3.43 2.01 -1.26 0.10 115.64 121.94 3kiy s THR 22 Ca 0.33 0.56 -0.23 0.00 0.31 0.00 0.00 61.69 62.67 3kiy s THR 22 Cb -0.09 -3.69 -0.08 0.00 0.01 0.00 0.00 72.50 68.65 3kiy s THR 22 CO 0.27 -0.41 1.17 -0.11 -0.69 0.00 0.00 174.62 174.85 3kiy n LEU 23 N 9.81 3.96 0.00 4.42 0.00 -0.26 -2.29 117.00 132.65 3kiy n LEU 23 Ca 0.22 1.01 0.00 0.00 0.00 0.00 0.00 56.01 57.23 3kiy n LEU 23 Cb 0.46 -1.46 0.00 0.00 0.00 0.00 0.00 43.42 42.42 3kiy n LEU 23 CO 0.68 -1.05 0.00 0.61 0.00 0.00 0.00 177.39 177.63 3kiy n GLY 24 N 0.97 2.64 0.22 -3.96 0.00 -1.26 -4.54 105.19 99.27 3kiy n GLY 24 Ca 0.09 -0.60 0.15 0.00 0.00 0.00 0.00 46.02 45.66 3kiy n GLY 24 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kiy h ARG 25 N 0.00 0.00 0.00 1.61 3.08 -1.87 0.92 114.38 118.13 3kiy h ARG 25 Ca 0.00 0.00 -0.21 0.00 0.07 0.00 0.00 59.98 59.84 3kiy h ARG 25 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 3kiy h ARG 25 CO 0.00 0.00 -1.20 1.25 -1.07 0.00 0.00 179.97 178.95 3kiy h LEU 26 N 0.00 0.00 -2.23 3.04 5.85 -1.70 -3.36 115.31 116.91 3kiy h LEU 26 Ca 0.00 -0.46 -0.01 0.00 0.84 0.00 0.00 57.88 58.25 3kiy h LEU 26 Cb 0.47 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.49 3kiy h LEU 26 CO 0.00 1.43 -0.06 0.00 -0.34 0.00 0.00 178.44 179.47 3kiy h ALA 27 N -0.54 1.40 -0.48 1.25 0.00 -1.75 -0.22 119.26 118.92 3kiy h ALA 27 Ca -0.32 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.54 3kiy h ALA 27 Cb 1.23 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 3kiy h ALA 27 CO -0.19 0.07 0.28 0.00 0.00 0.00 0.00 179.25 179.40 3kiy h THR 28 N 0.00 1.16 0.04 0.00 1.03 0.72 -0.32 112.91 115.54 3kiy h THR 28 Ca -0.00 -0.37 -0.00 0.00 -0.01 0.00 0.00 66.41 66.02 3kiy h THR 28 Cb 0.16 0.54 0.00 0.00 -1.07 0.00 0.00 68.15 67.78 3kiy h THR 28 CO 0.01 0.16 -0.02 0.11 -0.01 0.00 0.00 175.52 175.77 3kiy h LYS 29 N 0.63 -0.05 -0.79 0.00 1.57 -1.28 -3.09 116.57 113.56 3kiy h LYS 29 Ca 0.17 0.00 0.14 0.00 -1.87 0.00 0.00 60.65 59.09 3kiy h LYS 29 Cb 0.02 0.01 -0.14 0.00 0.08 0.00 0.00 32.23 32.20 3kiy h LYS 29 CO -0.03 0.36 -0.30 0.82 -0.57 0.00 0.00 179.45 179.73 3kiy h ILE 30 N -0.48 0.13 -0.22 1.86 2.04 -0.82 -0.56 117.51 119.46 3kiy h ILE 30 Ca -0.01 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.90 3kiy h ILE 30 Cb 0.44 0.13 -0.07 0.00 -0.74 0.00 0.00 36.82 36.57 3kiy h ILE 30 CO 0.01 0.00 -0.44 0.00 0.00 0.00 0.00 178.15 177.72 3kiy h ALA 31 N 1.42 -0.58 0.00 1.87 0.00 -1.03 0.15 119.26 121.08 3kiy h ALA 31 Ca 0.33 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.24 3kiy h ALA 31 Cb 0.58 0.85 0.00 0.00 0.00 0.00 0.00 17.79 19.23 3kiy h ALA 31 CO -0.83 -0.93 0.09 1.79 0.00 0.00 0.00 179.25 179.37 3kiy h THR 32 N -0.45 0.00 0.07 0.00 1.35 -1.04 0.46 112.91 113.30 3kiy h THR 32 Ca 0.09 0.00 -0.32 0.00 -0.55 0.00 0.00 66.41 65.63 3kiy h THR 32 Cb 0.62 0.52 -0.03 0.00 -1.73 0.00 0.00 68.15 67.54 3kiy h THR 32 CO -0.46 0.00 -1.73 -0.07 -0.25 0.00 0.00 175.52 173.01 3kiy h LEU 33 N 0.00 0.23 -0.08 3.87 4.07 -0.20 -3.21 115.31 120.00 3kiy h LEU 33 Ca 0.00 -0.44 0.03 0.00 0.08 0.00 0.00 57.88 57.55 3kiy h LEU 33 Cb 0.18 -0.08 -0.03 0.00 1.08 0.00 0.00 40.66 41.81 3kiy h LEU 33 CO 0.00 1.39 -0.10 -0.07 -1.08 0.00 0.00 178.44 178.57 3kiy h LEU 34 N 0.04 -0.32 -9.25 1.67 -0.00 0.11 -1.07 115.31 106.49 3kiy h LEU 34 Ca -0.31 0.06 -0.57 0.00 -0.00 0.00 0.00 57.88 57.06 3kiy h LEU 34 Cb 2.01 0.15 -0.07 0.00 -0.00 0.00 0.00 40.66 42.76 3kiy h LEU 34 CO 0.11 -0.14 0.16 -0.13 -0.00 0.00 0.00 178.44 178.43 3kiy s ARG 35 N -6.17 4.34 0.00 1.13 0.52 -0.73 -3.50 118.95 114.55 3kiy s ARG 35 Ca -0.14 0.82 0.00 0.00 -0.52 0.00 0.00 55.73 55.89 3kiy s ARG 35 Cb 0.09 -3.51 0.00 0.00 0.52 0.00 0.00 34.95 32.05 3kiy s ARG 35 CO 0.67 -0.10 0.01 0.41 0.02 0.00 0.00 175.30 176.31 3kiy n GLY 36 N 3.38 0.03 0.00 -3.53 0.00 -1.25 -4.12 105.19 99.70 3kiy n GLY 36 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3kiy n GLY 36 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kiy n LYS 37 N 0.65 0.00 0.04 1.61 4.81 -1.21 -0.17 118.16 123.89 3kiy n LYS 37 Ca 0.00 0.17 0.11 0.00 -0.87 0.00 0.00 58.31 57.73 3kiy n LYS 37 Cb 0.01 -1.68 0.04 0.00 0.02 0.00 0.00 35.03 33.41 3kiy n LYS 37 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 3kiy n HIS 38 N -1.10 0.43 -4.64 5.64 1.44 -1.25 -4.91 115.22 110.83 3kiy n HIS 38 Ca 0.00 0.12 -0.33 0.00 -2.01 0.00 0.00 57.72 55.50 3kiy n HIS 38 Cb 0.18 -0.57 -0.11 0.00 0.12 0.00 0.00 29.99 29.60 3kiy n HIS 38 CO 0.00 0.00 0.00 -0.98 -2.81 0.00 0.00 176.34 172.55 3kiy s ARG 39 N -3.24 2.63 0.65 -1.40 1.04 0.76 -5.02 118.95 114.37 3kiy s ARG 39 Ca 0.03 -0.63 0.23 0.00 -1.04 0.00 0.00 55.73 54.32 3kiy s ARG 39 Cb 0.13 -2.51 1.24 0.00 -2.04 0.00 0.00 34.95 31.76 3kiy s ARG 39 CO 0.79 0.64 1.70 -1.00 -0.04 0.00 0.00 175.30 177.38 3kiy h PRO 40 N 5.08 0.00 -0.26 3.89 0.13 -1.91 -1.02 132.00 137.91 3kiy h PRO 40 Ca -0.48 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 64.69 3kiy h PRO 40 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 3kiy h PRO 40 CO 0.52 0.00 0.18 -0.44 -0.23 0.00 0.00 178.00 178.03 3kiy h ASP 41 N 0.00 0.16 0.00 1.44 5.19 -1.95 -3.47 116.42 117.79 3kiy h ASP 41 Ca 0.06 -0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.47 3kiy h ASP 41 Cb 1.15 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 40.62 3kiy h ASP 41 CO -0.00 0.11 0.00 1.87 -3.12 0.00 0.00 179.24 178.10 3kiy n TRP 42 N -4.49 0.00 -3.28 4.55 -0.00 -0.39 -4.74 117.44 109.09 3kiy n TRP 42 Ca 0.02 0.00 -0.07 0.00 -0.00 0.00 0.00 57.50 57.45 3kiy n TRP 42 Cb 0.20 0.00 -0.05 0.00 -0.00 0.00 0.00 31.31 31.46 3kiy n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 3kiy s THR 43 N 0.00 -0.69 -1.21 5.87 2.01 -1.26 -5.01 115.64 115.35 3kiy s THR 43 Ca 0.00 -0.22 0.00 0.00 0.31 0.00 0.00 61.69 61.78 3kiy s THR 43 Cb 0.00 -0.97 0.00 0.00 0.01 0.00 0.00 72.50 71.54 3kiy s THR 43 CO 0.00 -0.22 0.58 -0.81 -0.69 0.00 0.00 174.62 173.48 3kiy n PRO 44 N 5.37 0.00 -0.51 4.92 -0.04 -1.26 -2.40 135.00 141.08 3kiy n PRO 44 Ca 0.01 0.15 0.06 0.00 -0.04 0.00 0.00 63.50 63.67 3kiy n PRO 44 Cb 0.50 -1.55 0.10 0.00 -0.04 0.00 0.00 33.50 32.51 3kiy n PRO 44 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 3kiy n ASN 45 N -1.08 1.39 0.00 3.54 0.23 -1.26 -4.89 115.26 113.19 3kiy n ASN 45 Ca 0.00 -2.81 0.00 0.00 -0.53 0.00 0.00 54.58 51.24 3kiy n ASN 45 Cb 0.05 -0.37 0.00 0.00 -2.08 0.00 0.00 39.78 37.38 3kiy n ASN 45 CO 0.00 0.00 0.00 0.55 -0.93 0.00 0.00 177.26 176.88 3kiy n VAL 46 N -0.70 0.00 -0.93 3.53 3.14 -1.01 -5.11 118.33 117.25 3kiy n VAL 46 Ca 0.11 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.49 3kiy n VAL 46 Cb 0.74 -0.16 0.00 0.00 -1.06 0.00 0.00 33.84 33.36 3kiy n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kiy n ALA 47 N -1.79 -1.40 -1.73 1.55 0.00 -1.25 -5.00 120.51 110.88 3kiy n ALA 47 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 3kiy n ALA 47 Cb 0.12 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.64 3kiy n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kiy n MET 48 N -0.46 3.02 -2.57 0.00 0.00 -1.26 -5.01 117.12 110.84 3kiy n MET 48 Ca 0.00 -3.75 -0.27 0.00 0.00 0.00 0.00 57.70 53.68 3kiy n MET 48 Cb 0.15 -2.19 0.01 0.00 0.00 0.00 0.00 33.22 31.20 3kiy n MET 48 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 3kiy s GLY 49 N -2.94 1.55 0.54 3.17 0.00 -1.23 -4.20 107.32 104.21 3kiy s GLY 49 Ca 0.53 -0.63 -0.19 0.00 0.00 0.00 0.00 44.72 44.43 3kiy s GLY 49 CO 0.02 -0.42 1.08 0.99 0.00 0.00 0.00 173.10 174.77 3kiy s ASP 50 N -4.20 5.91 -0.84 1.64 1.11 -0.40 -4.68 116.67 115.21 3kiy s ASP 50 Ca 0.50 2.03 -0.20 0.00 0.18 0.00 0.00 52.55 55.06 3kiy s ASP 50 Cb -0.10 -2.56 0.11 0.00 1.07 0.00 0.00 42.92 41.43 3kiy s ASP 50 CO 0.44 -1.08 1.07 -0.36 1.18 0.00 0.00 175.17 176.42 3kiy s PHE 51 N -1.98 2.98 -0.12 4.23 0.40 -0.35 -4.35 117.98 118.79 3kiy s PHE 51 Ca 0.69 -1.13 -0.29 0.00 -0.60 0.00 0.00 56.93 55.60 3kiy s PHE 51 Cb -0.20 -4.28 -0.01 0.00 0.51 0.00 0.00 43.02 39.04 3kiy s PHE 51 CO 0.27 -1.53 1.02 0.08 0.70 0.00 0.00 175.22 175.76 3kiy s VAL 52 N 3.12 4.73 -0.42 -0.44 1.01 -1.20 -1.93 120.40 125.26 3kiy s VAL 52 Ca 0.29 2.02 0.00 0.00 0.00 0.00 0.00 61.98 64.29 3kiy s VAL 52 Cb -0.09 -4.30 0.12 0.00 0.00 0.00 0.00 36.38 32.11 3kiy s VAL 52 CO -0.03 -0.03 0.19 -0.69 0.00 0.00 0.00 175.10 174.53 3kiy s VAL 53 N 2.24 2.90 0.05 2.92 1.01 0.49 -1.34 120.40 128.66 3kiy s VAL 53 Ca 0.48 -2.43 -0.30 0.00 0.00 0.00 0.00 61.98 59.73 3kiy s VAL 53 Cb -0.18 -3.02 -0.04 0.00 0.00 0.00 0.00 36.38 33.14 3kiy s VAL 53 CO 0.16 -0.70 0.98 -0.69 0.00 0.00 0.00 175.10 174.85 3kiy s VAL 54 N 0.73 4.70 0.44 2.92 1.01 -0.12 -2.58 120.40 127.51 3kiy s VAL 54 Ca 0.11 2.05 0.08 0.00 0.00 0.00 0.00 61.98 64.22 3kiy s VAL 54 Cb -0.22 -4.31 0.01 0.00 0.00 0.00 0.00 36.38 31.86 3kiy s VAL 54 CO -0.05 0.22 0.52 0.54 0.00 0.00 0.00 175.10 176.33 3kiy s VAL 55 N 0.60 2.70 -0.11 2.92 0.11 -0.46 -1.57 120.40 124.58 3kiy s VAL 55 Ca 0.50 -1.15 -0.08 0.00 -2.93 0.00 0.00 61.98 58.32 3kiy s VAL 55 Cb -0.22 -2.86 0.01 0.00 -1.53 0.00 0.00 36.38 31.78 3kiy s VAL 55 CO 0.29 0.00 0.15 -3.20 -3.33 0.00 0.00 175.10 169.01 3kiy n ASN 56 N -1.78 -1.21 0.00 3.54 4.05 -1.25 -4.69 115.26 113.93 3kiy n ASN 56 Ca 0.07 -0.07 0.00 0.00 0.45 0.00 0.00 54.58 55.03 3kiy n ASN 56 Cb 0.61 -0.36 0.00 0.00 1.23 0.00 0.00 39.78 41.26 3kiy n ASN 56 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 3kiy n ALA 57 N -0.19 0.00 0.00 5.20 0.00 0.17 -4.54 120.51 121.15 3kiy n ALA 57 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 3kiy n ALA 57 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.61 3kiy n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3kiy n ASP 58 N 0.00 0.00 0.00 0.00 5.75 -1.26 -4.29 116.55 116.75 3kiy n ASP 58 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 3kiy n ASP 58 Cb 0.00 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 39.82 3kiy n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3kiy n LYS 59 N -0.27 0.00 0.00 0.11 4.76 -1.26 -4.81 118.16 116.69 3kiy n LYS 59 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3kiy n LYS 59 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 3kiy n LYS 59 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 3kiy n ILE 60 N 0.00 0.00 -0.85 -0.18 5.41 -0.84 -4.75 119.36 118.15 3kiy n ILE 60 Ca 0.00 0.00 -0.32 0.00 1.00 0.00 0.00 62.75 63.43 3kiy n ILE 60 Cb 0.00 0.00 0.15 0.00 -0.71 0.00 0.00 39.64 39.08 3kiy n ILE 60 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3kiy n ARG 61 N 0.00 -0.20 -3.31 0.38 5.12 0.29 -4.74 116.66 114.20 3kiy n ARG 61 Ca 0.00 0.02 -0.02 0.00 -1.93 0.00 0.00 57.85 55.91 3kiy n ARG 61 Cb 0.00 -2.40 -0.05 0.00 -1.16 0.00 0.00 32.46 28.85 3kiy n ARG 61 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3kiy s VAL 62 N -2.43 -0.82 1.08 1.55 0.11 -1.26 -1.10 120.40 117.54 3kiy s VAL 62 Ca 0.70 -0.01 -0.13 0.00 -2.93 0.00 0.00 61.98 59.61 3kiy s VAL 62 Cb -0.26 -0.90 0.24 0.00 -1.53 0.00 0.00 36.38 33.93 3kiy s VAL 62 CO 0.55 -0.04 1.06 0.42 -3.33 0.00 0.00 175.10 173.76 3kiy s THR 63 N 2.72 2.04 0.00 5.04 -4.23 -1.26 -4.72 115.64 115.22 3kiy s THR 63 Ca 0.14 0.01 0.00 0.00 -1.18 0.00 0.00 61.69 60.66 3kiy s THR 63 Cb -0.15 -2.30 0.00 0.00 1.34 0.00 0.00 72.50 71.40 3kiy s THR 63 CO -0.18 -0.01 0.00 0.61 -0.54 0.00 0.00 174.62 174.49 3kiy n GLY 64 N -0.18 0.73 2.77 3.99 0.00 -1.26 -3.46 105.19 107.77 3kiy n GLY 64 Ca 0.04 -0.84 -0.39 0.00 0.00 0.00 0.00 46.02 44.83 3kiy n GLY 64 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kiy n LYS 65 N 0.00 4.11 0.22 1.61 2.85 -1.26 -4.68 118.16 121.01 3kiy n LYS 65 Ca 0.00 -4.19 0.09 0.00 -1.05 0.00 0.00 58.31 53.15 3kiy n LYS 65 Cb 0.00 -2.36 0.52 0.00 -0.65 0.00 0.00 35.03 32.54 3kiy n LYS 65 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 177.40 178.22 3kiy h LYS 66 N 3.56 0.00 -7.30 -1.58 1.57 -1.84 -3.00 116.57 107.97 3kiy h LYS 66 Ca 0.52 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 58.79 3kiy h LYS 66 Cb 0.23 0.00 0.10 0.00 0.08 0.00 0.00 32.23 32.65 3kiy h LYS 66 CO 1.25 0.24 0.35 -0.51 -0.57 0.00 0.00 179.45 180.22 3kiy s LEU 67 N -7.28 3.16 0.00 2.94 1.43 -1.26 -0.50 118.68 117.16 3kiy s LEU 67 Ca -0.01 1.73 0.00 0.00 -1.03 0.00 0.00 54.13 54.82 3kiy s LEU 67 Cb 0.12 -4.51 0.00 0.00 0.03 0.00 0.00 46.19 41.83 3kiy s LEU 67 CO 0.64 -1.62 0.00 -0.62 0.23 0.00 0.00 176.35 174.98 3kiy n GLU 68 N -3.09 0.00 -0.06 1.70 -0.58 -1.26 -4.40 120.64 112.95 3kiy n GLU 68 Ca 0.08 0.00 -0.04 0.00 -0.42 0.00 0.00 57.16 56.79 3kiy n GLU 68 Cb 0.53 -0.08 -0.02 0.00 -0.57 0.00 0.00 31.44 31.31 3kiy n GLU 68 CO 0.00 0.00 0.00 1.96 -0.48 0.00 0.00 177.13 178.61 3kiy h GLN 69 N 0.00 0.00 -6.13 3.49 1.08 -1.43 -3.46 115.11 108.66 3kiy h GLN 69 Ca 0.00 0.00 -0.57 0.00 -1.45 0.00 0.00 58.65 56.63 3kiy h GLN 69 Cb 0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.43 3kiy h GLN 69 CO 0.00 0.09 1.37 0.21 -0.95 0.00 0.00 178.83 179.56 3kiy s LYS 70 N -1.90 3.45 -0.10 1.46 2.20 0.34 -4.90 119.74 120.29 3kiy s LYS 70 Ca -0.08 2.06 -0.02 0.00 -0.36 0.00 0.00 55.97 57.56 3kiy s LYS 70 Cb 0.01 -4.27 -0.03 0.00 -1.51 0.00 0.00 37.83 32.02 3kiy s LYS 70 CO 0.15 -1.74 0.01 0.42 -0.36 0.00 0.00 175.35 173.83 3kiy s ILE 71 N 6.98 4.36 -0.00 5.43 1.01 -1.26 0.12 121.20 137.83 3kiy s ILE 71 Ca 0.93 -0.22 -0.04 0.00 0.00 0.00 0.00 60.65 61.31 3kiy s ILE 71 Cb -0.33 -2.85 -0.04 0.00 0.01 0.00 0.00 42.46 39.25 3kiy s ILE 71 CO 0.36 0.59 0.22 -0.31 0.00 0.00 0.00 174.94 175.80 3kiy s TYR 72 N -0.76 3.56 -0.09 3.97 1.51 0.28 -4.87 117.35 120.94 3kiy s TYR 72 Ca 0.12 0.44 0.02 0.00 -1.01 0.00 0.00 57.07 56.64 3kiy s TYR 72 Cb -0.12 -1.89 -0.02 0.00 -0.11 0.00 0.00 41.96 39.82 3kiy s TYR 72 CO 0.02 0.63 -0.14 0.99 -1.11 0.00 0.00 175.55 175.95 3kiy s THR 73 N -1.31 3.05 -0.03 -0.71 2.01 -1.26 -0.87 115.64 116.52 3kiy s THR 73 Ca 0.27 -0.70 -0.01 0.00 0.31 0.00 0.00 61.69 61.57 3kiy s THR 73 Cb -0.13 -2.23 0.03 0.00 0.01 0.00 0.00 72.50 70.18 3kiy s THR 73 CO 0.17 0.56 0.05 -0.13 -0.69 0.00 0.00 174.62 174.59 3kiy s ARG 74 N -0.21 -0.00 -0.08 4.92 0.52 -0.25 -4.97 118.95 118.87 3kiy s ARG 74 Ca 0.01 0.21 0.02 0.00 -0.52 0.00 0.00 55.73 55.44 3kiy s ARG 74 Cb -0.13 -0.20 0.01 0.00 0.52 0.00 0.00 34.95 35.15 3kiy s ARG 74 CO 0.03 -0.15 -0.13 -0.47 0.02 0.00 0.00 175.30 174.60 3kiy s TYR 75 N 0.96 1.64 0.05 -0.53 5.04 -1.25 0.26 117.35 123.52 3kiy s TYR 75 Ca -0.08 -0.68 -0.06 0.00 -2.44 0.00 0.00 57.07 53.81 3kiy s TYR 75 Cb -0.11 -1.20 -0.05 0.00 0.35 0.00 0.00 41.96 40.95 3kiy s TYR 75 CO -0.03 -0.36 0.31 -1.54 -1.34 0.00 0.00 175.55 172.59 3kiy s SER 76 N 0.85 6.51 0.00 4.32 1.04 0.76 -4.92 113.70 122.25 3kiy s SER 76 Ca -0.11 0.58 0.00 0.00 0.48 0.00 0.00 55.95 56.90 3kiy s SER 76 Cb -0.15 -2.09 0.00 0.00 0.10 0.00 0.00 66.02 63.87 3kiy s SER 76 CO 0.01 0.19 0.00 0.61 0.98 0.00 0.00 173.24 175.04 3kiy n GLY 77 N 0.78 0.00 4.00 7.32 0.00 -1.26 -4.55 105.19 111.49 3kiy n GLY 77 Ca -0.08 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.72 3kiy n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kiy s TYR 78 N -1.07 1.77 0.31 1.61 1.51 -1.26 -5.05 117.35 115.17 3kiy s TYR 78 Ca 0.00 -0.35 -0.23 0.00 -1.01 0.00 0.00 57.07 55.47 3kiy s TYR 78 Cb 0.00 -2.75 -0.10 0.00 -0.11 0.00 0.00 41.96 39.01 3kiy s TYR 78 CO 0.00 -1.41 0.88 -2.14 -1.11 0.00 0.00 175.55 171.77 3kiy s PRO 79 N -4.94 4.42 -0.33 -1.71 0.02 -1.26 -3.22 135.00 127.99 3kiy s PRO 79 Ca 0.63 1.15 0.00 0.00 0.02 0.00 0.00 61.00 62.80 3kiy s PRO 79 Cb -0.06 -2.73 0.00 0.00 0.02 0.00 0.00 34.50 31.73 3kiy s PRO 79 CO 0.42 0.27 0.00 0.41 -0.33 0.00 0.00 177.00 177.76 3kiy n GLY 80 N 0.41 0.29 0.99 0.52 0.00 -1.26 -4.75 105.19 101.39 3kiy n GLY 80 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.04 3kiy n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kiy n GLY 81 N 0.52 1.35 3.42 -0.02 0.00 -1.20 -4.72 105.19 104.54 3kiy n GLY 81 Ca -0.03 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.55 3kiy n GLY 81 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kiy s LEU 82 N 0.00 5.38 -0.01 0.99 2.96 -1.26 -0.17 118.68 126.57 3kiy s LEU 82 Ca 0.00 -1.13 -0.18 0.00 -0.22 0.00 0.00 54.13 52.60 3kiy s LEU 82 Cb 0.00 -2.22 -0.06 0.00 0.50 0.00 0.00 46.19 44.41 3kiy s LEU 82 CO 0.00 -0.62 0.50 -0.54 -1.32 0.00 0.00 176.35 174.37 3kiy s LYS 83 N 1.79 4.17 -0.14 1.98 -0.14 0.72 -4.91 119.74 123.21 3kiy s LYS 83 Ca 0.06 0.57 0.00 0.00 -1.36 0.00 0.00 55.97 55.25 3kiy s LYS 83 Cb -0.22 -3.30 0.02 0.00 -1.68 0.00 0.00 37.83 32.66 3kiy s LYS 83 CO 0.09 0.49 -0.12 0.15 -0.76 0.00 0.00 175.35 175.19 3kiy s LYS 84 N -0.52 2.10 -0.05 1.68 1.02 -1.26 -1.09 119.74 121.62 3kiy s LYS 84 Ca 0.27 -0.49 0.02 0.00 0.02 0.00 0.00 55.97 55.79 3kiy s LYS 84 Cb -0.17 -1.99 0.01 0.00 -0.52 0.00 0.00 37.83 35.16 3kiy s LYS 84 CO 0.15 -0.25 -0.09 0.96 -0.92 0.00 0.00 175.35 175.20 3kiy s ILE 85 N 1.54 0.86 0.62 2.17 -4.36 -0.04 -4.92 121.20 117.07 3kiy s ILE 85 Ca 0.05 -0.34 -0.16 0.00 -0.26 0.00 0.00 60.65 59.93 3kiy s ILE 85 Cb -0.13 -0.81 -0.02 0.00 1.25 0.00 0.00 42.46 42.75 3kiy s ILE 85 CO -0.10 0.29 1.11 -2.16 0.24 0.00 0.00 174.94 174.32 3kiy s PRO 86 N 0.60 3.02 0.22 0.37 0.04 -1.26 0.10 135.00 138.09 3kiy s PRO 86 Ca -0.11 1.45 -0.10 0.00 0.04 0.00 0.00 61.00 62.28 3kiy s PRO 86 Cb -0.14 -1.97 0.31 0.00 0.04 0.00 0.00 34.50 32.74 3kiy s PRO 86 CO 0.02 -1.09 1.67 1.25 0.04 0.00 0.00 177.00 178.89 3kiy h LEU 87 N 0.44 -0.19 -0.92 -3.56 6.46 -0.54 -2.32 115.31 114.67 3kiy h LEU 87 Ca -0.48 0.14 0.08 0.00 -0.12 0.00 0.00 57.88 57.51 3kiy h LEU 87 Cb 1.25 0.24 -0.11 0.00 -0.73 0.00 0.00 40.66 41.31 3kiy h LEU 87 CO 0.55 -0.09 -0.54 -0.62 -0.62 0.00 0.00 178.44 177.12 3kiy n GLU 88 N -5.24 -0.40 0.27 1.25 1.02 -1.26 -0.14 120.64 116.14 3kiy n GLU 88 Ca 0.09 1.40 0.11 0.00 -0.02 0.00 0.00 57.16 58.74 3kiy n GLU 88 Cb 0.36 -2.06 0.75 0.00 -0.02 0.00 0.00 31.44 30.47 3kiy n GLU 88 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 3kiy h LYS 89 N 0.00 0.00 0.06 3.49 1.79 -1.80 0.38 116.57 120.50 3kiy h LYS 89 Ca 0.15 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.61 3kiy h LYS 89 Cb 0.38 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.03 3kiy h LYS 89 CO -0.86 0.00 -0.03 0.52 -1.08 0.00 0.00 179.45 178.00 3kiy h MET 90 N 0.00 -0.08 0.02 3.15 2.86 -0.45 0.13 114.93 120.56 3kiy h MET 90 Ca -0.00 0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3kiy h MET 90 Cb 0.01 0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.69 3kiy h MET 90 CO 0.00 0.32 -0.01 -0.07 1.06 0.00 0.00 176.91 178.21 3kiy h LEU 91 N -0.49 -0.03 -1.55 1.22 3.38 -1.10 -1.93 115.31 114.81 3kiy h LEU 91 Ca -0.01 -0.23 0.27 0.00 0.09 0.00 0.00 57.88 58.00 3kiy h LEU 91 Cb 0.43 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 3kiy h LEU 91 CO 0.01 0.21 0.94 0.00 0.09 0.00 0.00 178.44 179.70 3kiy h ALA 92 N 0.70 2.78 -1.10 1.53 0.00 -0.15 -3.27 119.26 119.74 3kiy h ALA 92 Ca -0.00 -0.03 0.14 0.00 0.00 0.00 0.00 54.91 55.01 3kiy h ALA 92 Cb 0.26 0.07 -0.22 0.00 0.00 0.00 0.00 17.79 17.90 3kiy h ALA 92 CO 0.01 -1.42 -0.03 -0.08 0.00 0.00 0.00 179.25 177.73 3kiy s THR 93 N -4.59 -0.74 0.00 0.00 -1.32 0.02 -4.93 115.64 104.08 3kiy s THR 93 Ca -0.04 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.44 3kiy s THR 93 Cb 0.17 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.16 3kiy s THR 93 CO 0.57 0.00 0.00 1.41 -2.21 0.00 0.00 174.62 174.39 3kiy n HIS 94 N 5.33 0.00 -0.36 9.09 8.25 -1.14 -4.36 115.22 132.03 3kiy n HIS 94 Ca -0.07 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.47 3kiy n HIS 94 Cb 0.51 -1.15 0.25 0.00 1.12 0.00 0.00 29.99 30.72 3kiy n HIS 94 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 3kiy h PRO 95 N 0.00 0.94 -0.32 -0.41 0.13 -1.42 -2.00 132.00 128.92 3kiy h PRO 95 Ca 0.00 -0.06 0.07 0.00 -0.87 0.00 0.00 66.00 65.14 3kiy h PRO 95 Cb 0.75 -0.21 -0.02 0.00 0.13 0.00 0.00 31.00 31.65 3kiy h PRO 95 CO 0.00 0.62 0.22 1.05 -0.23 0.00 0.00 178.00 179.66 3kiy h GLU 96 N 0.97 0.12 -0.57 0.86 9.09 -1.87 -2.41 114.58 120.78 3kiy h GLU 96 Ca 0.50 -0.01 0.04 0.00 0.05 0.00 0.00 59.36 59.94 3kiy h GLU 96 Cb 0.52 -0.03 -0.04 0.00 -1.65 0.00 0.00 28.75 27.55 3kiy h GLU 96 CO -0.27 0.08 0.32 -0.09 0.05 0.00 0.00 179.01 179.10 3kiy h ARG 97 N 0.13 0.60 -0.64 1.06 2.43 -1.70 -1.98 114.38 114.29 3kiy h ARG 97 Ca 0.14 -0.04 0.13 0.00 -0.81 0.00 0.00 59.98 59.41 3kiy h ARG 97 Cb 0.42 -0.14 -0.12 0.00 -0.42 0.00 0.00 29.97 29.71 3kiy h ARG 97 CO -0.02 0.40 -0.17 0.28 -1.51 0.00 0.00 179.97 178.95 3kiy h VAL 98 N 0.62 0.35 -0.27 0.20 2.07 -1.56 0.27 116.25 117.92 3kiy h VAL 98 Ca 0.24 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.67 3kiy h VAL 98 Cb 0.09 0.35 -0.01 0.00 -1.52 0.00 0.00 31.29 30.20 3kiy h VAL 98 CO -0.13 0.00 -0.19 0.25 0.02 0.00 0.00 177.57 177.51 3kiy h LEU 99 N -0.01 0.64 0.17 2.57 7.12 -1.65 -2.90 115.31 121.25 3kiy h LEU 99 Ca 0.30 -0.44 0.02 0.00 0.13 0.00 0.00 57.88 57.89 3kiy h LEU 99 Cb 0.47 -0.18 -0.04 0.00 -0.53 0.00 0.00 40.66 40.38 3kiy h LEU 99 CO -0.66 0.95 -0.38 -0.33 -0.13 0.00 0.00 178.44 177.89 3kiy h GLU 100 N 0.34 -0.62 -0.92 1.25 5.08 -0.36 -1.53 114.58 117.82 3kiy h GLU 100 Ca 0.05 0.04 0.18 0.00 -1.00 0.00 0.00 59.36 58.64 3kiy h GLU 100 Cb 0.73 0.14 -0.08 0.00 0.50 0.00 0.00 28.75 30.05 3kiy h GLU 100 CO 0.05 -0.41 0.59 1.25 -1.00 0.00 0.00 179.01 179.49 3kiy h HIS 101 N -0.64 0.73 -0.10 4.33 2.76 -0.59 -0.17 115.15 121.48 3kiy h HIS 101 Ca 0.02 0.02 -0.15 0.00 -2.20 0.00 0.00 60.37 58.06 3kiy h HIS 101 Cb 0.65 -0.23 -0.01 0.00 1.55 0.00 0.00 27.41 29.37 3kiy h HIS 101 CO -0.31 0.21 -0.59 0.00 -1.30 0.00 0.00 177.93 175.95 3kiy h ALA 102 N 1.61 0.81 0.12 5.26 0.00 -1.16 -2.29 119.26 123.61 3kiy h ALA 102 Ca 0.48 -0.53 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 3kiy h ALA 102 Cb 0.97 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.68 3kiy h ALA 102 CO -0.23 0.71 -0.06 0.28 0.00 0.00 0.00 179.25 179.96 3kiy h VAL 103 N 0.25 0.59 -0.82 0.00 2.07 -0.15 -3.25 116.25 114.93 3kiy h VAL 103 Ca -0.00 -1.21 0.16 0.00 0.82 0.00 0.00 66.70 66.46 3kiy h VAL 103 Cb 1.10 1.05 -0.15 0.00 -1.52 0.00 0.00 31.29 31.77 3kiy h VAL 103 CO 0.10 0.18 -0.23 0.50 0.02 0.00 0.00 177.57 178.13 3kiy h LYS 104 N -0.98 -0.02 0.00 1.57 3.64 -1.19 1.45 116.57 121.05 3kiy h LYS 104 Ca -0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 3kiy h LYS 104 Cb 0.41 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 3kiy h LYS 104 CO 0.03 -0.01 0.26 0.78 -2.27 0.00 0.00 179.45 178.23 3kiy h GLY 105 N -0.02 0.00 -1.25 5.01 0.00 -1.50 0.36 103.07 105.67 3kiy h GLY 105 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.71 3kiy h GLY 105 CO -0.85 0.00 0.00 1.03 0.00 0.00 0.00 176.54 176.72 3kiy n MET 106 N -2.62 2.87 -4.01 4.80 2.81 0.49 -4.98 117.12 116.48 3kiy n MET 106 Ca -0.02 -2.21 -0.25 0.00 -1.81 0.00 0.00 57.70 53.42 3kiy n MET 106 Cb 0.30 -1.39 -0.04 0.00 -0.71 0.00 0.00 33.22 31.38 3kiy n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 3kiy s LEU 107 N -1.45 4.12 0.41 4.03 1.43 0.13 -4.96 118.68 122.39 3kiy s LEU 107 Ca 0.26 0.02 -0.26 0.00 -1.03 0.00 0.00 54.13 53.12 3kiy s LEU 107 Cb 0.17 -2.70 -0.10 0.00 0.03 0.00 0.00 46.19 43.59 3kiy s LEU 107 CO 0.13 0.03 1.40 -2.65 0.23 0.00 0.00 176.35 175.48 3kiy n PRO 108 N -0.68 2.29 -0.18 1.29 -0.02 -1.26 -4.94 135.00 131.50 3kiy n PRO 108 Ca -0.08 0.81 0.21 0.00 -2.02 0.00 0.00 63.50 62.42 3kiy n PRO 108 Cb 0.55 -2.55 0.58 0.00 -0.02 0.00 0.00 33.50 32.06 3kiy n PRO 108 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 3kiy h LYS 109 N 2.47 0.25 0.00 -0.52 1.57 -1.94 -3.34 116.57 115.06 3kiy h LYS 109 Ca -0.50 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 3kiy h LYS 109 Cb 1.27 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.52 3kiy h LYS 109 CO 0.62 0.17 0.00 0.41 -0.57 0.00 0.00 179.45 180.08 3kiy n GLY 110 N -1.58 0.98 0.28 3.86 0.00 -1.26 -4.82 105.19 102.65 3kiy n GLY 110 Ca 0.17 -1.94 -0.01 0.00 0.00 0.00 0.00 46.02 44.24 3kiy n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3kiy h PRO 111 N 0.00 -0.03 0.61 1.61 0.11 -1.98 0.22 132.00 132.55 3kiy h PRO 111 Ca 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.09 3kiy h PRO 111 Cb 0.00 0.01 -0.01 0.00 0.11 0.00 0.00 31.00 31.10 3kiy h PRO 111 CO 0.00 -0.02 -0.46 1.25 -0.21 0.00 0.00 178.00 178.56 3kiy h LEU 112 N -0.03 -1.20 -1.95 2.35 5.85 -1.94 0.42 115.31 118.80 3kiy h LEU 112 Ca 0.31 0.08 0.16 0.00 0.84 0.00 0.00 57.88 59.27 3kiy h LEU 112 Cb 0.51 0.37 -0.03 0.00 0.37 0.00 0.00 40.66 41.89 3kiy h LEU 112 CO -0.70 -0.67 0.42 1.23 -0.34 0.00 0.00 178.44 178.38 3kiy h GLY 113 N -1.04 0.09 0.98 3.75 0.00 -1.47 0.59 103.07 105.96 3kiy h GLY 113 Ca -0.08 -0.02 -0.10 0.00 0.00 0.00 0.00 47.33 47.13 3kiy h GLY 113 CO 0.02 0.01 -0.17 -0.09 0.00 0.00 0.00 176.54 176.31 3kiy h ARG 114 N 0.05 0.74 -0.51 4.80 2.43 0.61 -2.26 114.38 120.25 3kiy h ARG 114 Ca 0.28 -0.32 -0.10 0.00 -0.81 0.00 0.00 59.98 59.02 3kiy h ARG 114 Cb 1.04 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.55 3kiy h ARG 114 CO -0.02 0.93 -0.09 -0.09 -1.51 0.00 0.00 179.97 179.19 3kiy h ARG 115 N 0.53 0.93 -0.33 0.20 2.43 0.44 -2.90 114.38 115.67 3kiy h ARG 115 Ca 0.08 -0.32 -0.05 0.00 -0.81 0.00 0.00 59.98 58.87 3kiy h ARG 115 Cb 0.71 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.17 3kiy h ARG 115 CO 0.05 0.97 -0.03 -0.07 -1.51 0.00 0.00 179.97 179.38 3kiy h LEU 116 N 0.83 0.49 -1.71 3.80 3.38 -0.06 -0.35 115.31 121.68 3kiy h LEU 116 Ca 0.14 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.01 3kiy h LEU 116 Cb 0.62 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.24 3kiy h LEU 116 CO 0.04 0.58 0.00 0.15 0.09 0.00 0.00 178.44 179.30 3kiy h PHE 117 N 0.49 0.00 0.00 1.13 3.57 -1.20 -1.27 116.94 119.67 3kiy h PHE 117 Ca 0.10 0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.53 3kiy h PHE 117 Cb 0.37 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.10 3kiy h PHE 117 CO 0.01 0.00 -0.32 0.87 -2.23 0.00 0.00 178.31 176.64 3kiy h LYS 118 N 0.00 0.00 0.00 1.11 1.57 -1.08 -3.00 116.57 115.17 3kiy h LYS 118 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kiy h LYS 118 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.56 3kiy h LYS 118 CO 0.00 0.32 0.00 0.54 -0.57 0.00 0.00 179.45 179.74 3kiy n ARG 119 N -3.24 0.23 -3.06 3.15 5.12 -0.48 -4.71 116.66 113.68 3kiy n ARG 119 Ca 0.02 0.28 -0.41 0.00 -1.93 0.00 0.00 57.85 55.81 3kiy n ARG 119 Cb 0.61 -1.82 -0.06 0.00 -1.16 0.00 0.00 32.46 30.04 3kiy n ARG 119 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 3kiy s LEU 120 N -4.47 4.07 -0.26 0.55 0.20 -1.13 -3.24 118.68 114.39 3kiy s LEU 120 Ca 0.09 0.79 0.00 0.00 0.69 0.00 0.00 54.13 55.70 3kiy s LEU 120 Cb 0.12 -2.94 0.05 0.00 -0.43 0.00 0.00 46.19 42.99 3kiy s LEU 120 CO 0.53 -0.40 -0.07 -0.54 -0.29 0.00 0.00 176.35 175.57 3kiy s LYS 121 N 2.57 2.49 -0.06 1.98 3.01 -0.45 -5.03 119.74 124.25 3kiy s LYS 121 Ca 0.28 -1.20 0.01 0.00 -1.01 0.00 0.00 55.97 54.05 3kiy s LYS 121 Cb -0.15 -2.98 -0.03 0.00 -1.01 0.00 0.00 37.83 33.66 3kiy s LYS 121 CO 0.08 -0.52 -0.07 0.08 0.51 0.00 0.00 175.35 175.43 3kiy s VAL 122 N 1.21 3.69 0.15 3.17 1.01 -1.26 -0.94 120.40 127.44 3kiy s VAL 122 Ca -0.05 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.45 3kiy s VAL 122 Cb -0.19 -2.52 -0.01 0.00 0.00 0.00 0.00 36.38 33.66 3kiy s VAL 122 CO -0.04 0.58 0.11 -1.22 0.00 0.00 0.00 175.10 174.52 3kiy n TYR 123 N 2.15 -0.24 -2.38 5.22 4.02 -0.61 -4.97 117.16 120.35 3kiy n TYR 123 Ca -0.18 -1.21 0.02 0.00 -0.01 0.00 0.00 57.90 56.53 3kiy n TYR 123 Cb 0.53 0.09 0.01 0.00 -0.02 0.00 0.00 39.34 39.95 3kiy n TYR 123 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kiy n ALA 124 N -2.04 2.49 -0.71 -0.72 0.00 -1.26 0.43 120.51 118.71 3kiy n ALA 124 Ca -0.06 -1.97 0.00 0.00 0.00 0.00 0.00 53.44 51.41 3kiy n ALA 124 Cb 0.27 -0.65 0.00 0.00 0.00 0.00 0.00 19.45 19.06 3kiy n ALA 124 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kiy n GLY 125 N 0.38 0.86 0.00 0.00 0.00 -1.26 -4.29 105.19 100.88 3kiy n GLY 125 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3kiy n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kiy n PRO 126 N -1.07 1.68 -1.85 1.61 -0.04 -1.26 -4.71 135.00 129.35 3kiy n PRO 126 Ca 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.44 3kiy n PRO 126 Cb 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 33.50 33.45 3kiy n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3kiy n ASP 127 N 0.00 -2.66 -4.28 3.54 9.92 -1.26 -4.50 116.55 117.31 3kiy n ASP 127 Ca 0.00 0.68 -0.32 0.00 -0.53 0.00 0.00 54.79 54.62 3kiy n ASP 127 Cb 0.00 -2.90 -0.16 0.00 -0.64 0.00 0.00 41.12 37.42 3kiy n ASP 127 CO 0.00 0.00 0.00 -1.38 0.13 0.00 0.00 177.20 175.95 3kiy s HIS 128 N -0.29 2.59 0.61 1.24 -3.43 -1.26 -4.86 115.29 109.89 3kiy s HIS 128 Ca -0.09 -0.81 0.28 0.00 -0.80 0.00 0.00 55.06 53.65 3kiy s HIS 128 Cb 0.01 -1.70 1.47 0.00 -1.43 0.00 0.00 32.58 30.93 3kiy s HIS 128 CO 0.23 -0.28 1.87 -1.00 -2.00 0.00 0.00 174.74 173.57 3kiy h PRO 129 N 6.43 0.00 -5.88 -0.38 0.13 -2.01 -3.43 132.00 126.86 3kiy h PRO 129 Ca -0.26 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.29 3kiy h PRO 129 Cb 1.21 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.27 3kiy h PRO 129 CO 0.49 0.00 -0.11 -1.01 -0.23 0.00 0.00 178.00 177.14 3kiy s HIS 130 N -4.49 3.60 -0.41 1.56 3.76 -1.26 -4.95 115.29 113.11 3kiy s HIS 130 Ca -0.04 1.00 0.06 0.00 -0.15 0.00 0.00 55.06 55.93 3kiy s HIS 130 Cb 0.14 -2.53 0.43 0.00 1.11 0.00 0.00 32.58 31.73 3kiy s HIS 130 CO 0.48 0.30 1.12 1.04 -0.85 0.00 0.00 174.74 176.82 3kiy n GLN 131 N 3.10 3.35 -1.31 1.40 1.13 -1.26 -4.68 117.38 119.11 3kiy n GLN 131 Ca -0.08 -4.39 -0.31 0.00 -1.94 0.00 0.00 57.00 50.28 3kiy n GLN 131 Cb 0.52 -2.21 0.11 0.00 0.11 0.00 0.00 30.24 28.77 3kiy n GLN 131 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3kiy n ALA 132 N -0.51 6.06 0.00 -1.58 0.00 -1.26 -5.01 120.51 118.21 3kiy n ALA 132 Ca 0.38 -3.32 0.00 0.00 0.00 0.00 0.00 53.44 50.50 3kiy n ALA 132 Cb 0.72 -1.62 0.00 0.00 0.00 0.00 0.00 19.45 18.55 3kiy n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3kiy n GLN 133 N -0.98 0.00 0.00 0.00 7.27 -1.26 -4.85 117.38 117.55 3kiy n GLN 133 Ca 0.61 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.68 3kiy n GLN 133 Cb 0.97 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.62 3kiy n GLN 133 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 3kiy n ARG 134 N 0.00 0.00 -1.55 3.69 1.85 -1.26 -4.98 116.66 114.40 3kiy n ARG 134 Ca 0.00 0.00 -0.15 0.00 -1.00 0.00 0.00 57.85 56.70 3kiy n ARG 134 Cb 0.00 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.32 3kiy n ARG 134 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 3kiy n PRO 135 N 0.00 0.51 -1.65 2.89 -0.02 -1.05 -4.08 135.00 131.60 3kiy n PRO 135 Ca 0.00 -0.75 -0.51 0.00 -2.02 0.00 0.00 63.50 60.22 3kiy n PRO 135 Cb 0.00 -3.42 -0.06 0.00 -0.02 0.00 0.00 33.50 30.00 3kiy n PRO 135 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57 3kiy n GLU 136 N 8.49 1.71 -3.51 -0.52 2.13 -1.25 -3.61 120.64 124.07 3kiy n GLU 136 Ca 0.49 0.61 -0.20 0.00 0.66 0.00 0.00 57.16 58.72 3kiy n GLU 136 Cb 0.40 -2.48 -0.01 0.00 0.27 0.00 0.00 31.44 29.62 3kiy n GLU 136 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 3kiy s LYS 137 N 4.34 2.89 0.00 5.31 1.02 0.01 -4.90 119.74 128.41 3kiy s LYS 137 Ca 0.97 -1.19 0.00 0.00 0.02 0.00 0.00 55.97 55.78 3kiy s LYS 137 Cb -0.82 -2.66 0.00 0.00 -0.52 0.00 0.00 37.83 33.83 3kiy s LYS 137 CO 0.55 -0.00 0.51 1.28 -0.92 0.00 0.00 175.35 176.76