#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2iiy s VAL 2 N 0.00 5.09 -0.17 2.03 1.01 -1.26 -4.59 120.40 122.51 2iiy s VAL 2 Ca 0.00 1.27 -0.29 0.00 0.00 0.00 0.00 61.98 62.96 2iiy s VAL 2 Cb 0.00 -3.96 -0.01 0.00 0.00 0.00 0.00 36.38 32.40 2iiy s VAL 2 CO 0.00 0.27 1.27 -0.54 0.00 0.00 0.00 175.10 176.09 2iiy s LYS 3 N 0.81 4.22 -0.40 2.72 3.01 0.13 -4.88 119.74 125.34 2iiy s LYS 3 Ca 0.33 1.65 -0.26 0.00 -1.01 0.00 0.00 55.97 56.68 2iiy s LYS 3 Cb -0.17 -3.77 0.02 0.00 -1.01 0.00 0.00 37.83 32.90 2iiy s LYS 3 CO 0.15 -0.73 0.96 -1.14 0.51 0.00 0.00 175.35 175.10 2iiy s GLN 4 N 3.53 3.78 -0.22 1.68 2.00 -1.26 -0.74 119.66 128.44 2iiy s GLN 4 Ca 0.55 0.52 -0.18 0.00 -2.00 0.00 0.00 55.36 54.25 2iiy s GLN 4 Cb -0.21 -3.84 -0.03 0.00 0.80 0.00 0.00 33.01 29.73 2iiy s GLN 4 CO 0.15 -1.05 0.53 0.42 -0.50 0.00 0.00 175.29 174.84 2iiy s ILE 5 N 3.65 5.09 -0.07 -2.34 -1.09 -0.59 -4.97 121.20 120.88 2iiy s ILE 5 Ca 0.39 0.96 0.10 0.00 -2.23 0.00 0.00 60.65 59.87 2iiy s ILE 5 Cb -0.11 -3.85 0.15 0.00 -1.58 0.00 0.00 42.46 37.08 2iiy s ILE 5 CO 0.21 0.15 1.06 -0.62 -1.23 0.00 0.00 174.94 174.51 2iiy n GLU 6 N 5.01 0.86 -3.55 2.79 -0.58 -1.26 -4.61 120.64 119.29 2iiy n GLU 6 Ca -0.04 -1.84 -0.08 0.00 -0.42 0.00 0.00 57.16 54.78 2iiy n GLU 6 Cb 0.50 -1.06 -0.02 0.00 -0.57 0.00 0.00 31.44 30.29 2iiy n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 2iiy s SER 7 N -1.95 -0.35 0.28 1.62 1.04 -1.26 -5.00 113.70 108.07 2iiy s SER 7 Ca 0.17 -0.08 -0.04 0.00 0.48 0.00 0.00 55.95 56.48 2iiy s SER 7 Cb 0.15 0.43 0.37 0.00 0.10 0.00 0.00 66.02 67.07 2iiy s SER 7 CO 0.02 -0.71 1.94 0.50 0.98 0.00 0.00 173.24 175.96 2iiy h LYS 8 N 2.00 1.19 -0.27 4.02 3.64 -1.98 -1.52 116.57 123.65 2iiy h LYS 8 Ca -0.24 -0.07 -0.11 0.00 -1.27 0.00 0.00 60.65 58.96 2iiy h LYS 8 Cb 1.25 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 32.79 2iiy h LYS 8 CO 0.30 0.79 -0.31 1.79 -2.27 0.00 0.00 179.45 179.75 2iiy h THR 9 N 1.22 1.28 -0.68 1.00 1.35 -1.99 -1.29 112.91 113.81 2iiy h THR 9 Ca 0.35 -1.41 -0.05 0.00 -0.55 0.00 0.00 66.41 64.76 2iiy h THR 9 Cb -0.09 1.41 -0.03 0.00 -1.73 0.00 0.00 68.15 67.71 2iiy h THR 9 CO -0.09 0.45 0.24 0.00 -0.25 0.00 0.00 175.52 175.87 2iiy h ALA 10 N 1.18 0.88 0.22 6.62 0.00 -1.90 -0.01 119.26 126.26 2iiy h ALA 10 Ca 0.06 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 2iiy h ALA 10 Cb 0.78 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2iiy h ALA 10 CO 0.06 0.53 -0.11 0.35 0.00 0.00 0.00 179.25 180.08 2iiy h PHE 11 N 0.97 -0.28 -0.44 0.00 3.57 -0.79 -1.58 116.94 118.39 2iiy h PHE 11 Ca 0.22 -0.01 -0.13 0.00 3.53 0.00 0.00 57.97 61.58 2iiy h PHE 11 Cb 0.25 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.07 2iiy h PHE 11 CO 0.02 -0.12 -0.25 0.37 -2.23 0.00 0.00 178.31 176.09 2iiy h GLN 12 N -0.37 0.93 -0.49 1.11 5.75 -1.18 -1.47 115.11 119.39 2iiy h GLN 12 Ca -0.03 -0.41 -0.04 0.00 -0.15 0.00 0.00 58.65 58.02 2iiy h GLN 12 Cb 0.28 -0.02 -0.02 0.00 1.07 0.00 0.00 27.48 28.78 2iiy h GLN 12 CO 0.05 1.07 0.14 1.49 -2.65 0.00 0.00 178.83 178.92 2iiy h GLU 13 N 0.79 0.73 -0.38 1.69 4.57 -0.99 0.13 114.58 121.12 2iiy h GLU 13 Ca 0.10 -0.13 -0.02 0.00 -1.18 0.00 0.00 59.36 58.13 2iiy h GLU 13 Cb 0.82 -0.12 -0.02 0.00 -0.16 0.00 0.00 28.75 29.27 2iiy h GLU 13 CO 0.07 0.65 0.16 0.00 -1.18 0.00 0.00 179.01 178.71 2iiy h ALA 14 N 1.44 0.49 -0.21 2.92 0.00 -0.84 0.26 119.26 123.32 2iiy h ALA 14 Ca 0.16 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 2iiy h ALA 14 Cb 0.24 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2iiy h ALA 14 CO -0.01 0.08 -0.17 -0.07 0.00 0.00 0.00 179.25 179.09 2iiy h LEU 15 N 0.47 0.34 0.11 0.00 3.38 -0.95 -2.79 115.31 115.87 2iiy h LEU 15 Ca 0.13 -0.09 -0.29 0.00 0.09 0.00 0.00 57.88 57.71 2iiy h LEU 15 Cb 0.17 -0.09 0.02 0.00 0.09 0.00 0.00 40.66 40.85 2iiy h LEU 15 CO -0.01 0.54 -1.25 0.44 0.09 0.00 0.00 178.44 178.24 2iiy h ASP 16 N 0.33 0.76 0.59 -0.43 3.32 -0.38 -3.30 116.42 117.30 2iiy h ASP 16 Ca 0.06 -0.72 0.00 0.00 0.02 0.00 0.00 57.03 56.38 2iiy h ASP 16 Cb 0.50 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.80 2iiy h ASP 16 CO 0.03 1.54 0.00 0.00 -1.72 0.00 0.00 179.24 179.09 2iiy n ALA 17 N -2.65 2.18 0.32 3.45 0.00 0.89 -4.05 120.51 120.65 2iiy n ALA 17 Ca -0.13 -0.10 0.14 0.00 0.00 0.00 0.00 53.44 53.35 2iiy n ALA 17 Cb 1.00 -1.39 0.40 0.00 0.00 0.00 0.00 19.45 19.45 2iiy n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2iiy h ALA 18 N 3.03 1.00 -0.45 0.00 0.00 -1.57 -3.49 119.26 117.77 2iiy h ALA 18 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2iiy h ALA 18 Cb 0.29 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.08 2iiy h ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 2iiy n GLY 19 N 0.69 1.74 0.32 0.00 0.00 -1.26 -2.84 105.19 103.85 2iiy n GLY 19 Ca 0.03 -0.48 0.14 0.00 0.00 0.00 0.00 46.02 45.70 2iiy n GLY 19 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2iiy n ASP 20 N 5.33 1.00 -4.82 1.61 -0.08 -1.26 -4.12 116.55 114.20 2iiy n ASP 20 Ca 0.00 -1.38 -0.34 0.00 -1.51 0.00 0.00 54.79 51.55 2iiy n ASP 20 Cb 0.00 -0.01 -0.06 0.00 2.34 0.00 0.00 41.12 43.38 2iiy n ASP 20 CO 0.00 0.00 0.00 -0.54 0.12 0.00 0.00 177.20 176.78 2iiy s LYS 21 N -1.97 4.20 0.25 -0.67 1.02 -1.13 -4.85 119.74 116.59 2iiy s LYS 21 Ca 0.39 0.88 -0.30 0.00 0.02 0.00 0.00 55.97 56.97 2iiy s LYS 21 Cb 0.20 -2.61 -0.10 0.00 -0.52 0.00 0.00 37.83 34.80 2iiy s LYS 21 CO 0.33 0.24 1.42 -1.17 -0.92 0.00 0.00 175.35 175.24 2iiy s LEU 22 N -2.51 4.39 -0.13 3.17 2.96 -1.26 -4.54 118.68 120.76 2iiy s LEU 22 Ca 0.50 2.65 0.01 0.00 -0.22 0.00 0.00 54.13 57.07 2iiy s LEU 22 Cb -0.13 -3.62 -0.01 0.00 0.50 0.00 0.00 46.19 42.92 2iiy s LEU 22 CO 0.19 -0.67 -0.16 -0.69 -1.32 0.00 0.00 176.35 173.70 2iiy s VAL 23 N -0.09 2.75 -0.20 1.68 1.01 0.55 -0.95 120.40 125.16 2iiy s VAL 23 Ca 0.58 -0.76 -0.03 0.00 0.00 0.00 0.00 61.98 61.76 2iiy s VAL 23 Cb -0.41 -2.14 -0.01 0.00 0.00 0.00 0.00 36.38 33.82 2iiy s VAL 23 CO 0.44 0.53 -0.06 -0.69 0.00 0.00 0.00 175.10 175.32 2iiy s VAL 24 N 0.43 3.39 -0.19 2.92 1.01 0.27 -0.45 120.40 127.78 2iiy s VAL 24 Ca -0.12 -0.50 -0.02 0.00 0.00 0.00 0.00 61.98 61.34 2iiy s VAL 24 Cb -0.16 -2.52 -0.00 0.00 0.00 0.00 0.00 36.38 33.70 2iiy s VAL 24 CO 0.05 0.45 -0.10 -0.69 0.00 0.00 0.00 175.10 174.81 2iiy s VAL 25 N 1.16 3.00 -0.43 2.92 1.01 0.15 -0.52 120.40 127.69 2iiy s VAL 25 Ca 0.02 -0.63 -0.16 0.00 0.00 0.00 0.00 61.98 61.21 2iiy s VAL 25 Cb -0.14 -2.32 0.03 0.00 0.00 0.00 0.00 36.38 33.95 2iiy s VAL 25 CO -0.01 0.47 0.35 -0.62 0.00 0.00 0.00 175.10 175.29 2iiy s ASP 26 N 1.17 6.13 -0.30 3.32 -1.08 0.25 -1.71 116.67 124.46 2iiy s ASP 26 Ca 0.02 -0.96 -0.20 0.00 -0.52 0.00 0.00 52.55 50.89 2iiy s ASP 26 Cb -0.14 -2.18 -0.01 0.00 -1.46 0.00 0.00 42.92 39.13 2iiy s ASP 26 CO -0.03 -0.53 0.61 -0.36 0.52 0.00 0.00 175.17 175.38 2iiy s PHE 27 N 1.77 3.22 0.17 -5.34 0.08 0.00 -1.32 117.98 116.56 2iiy s PHE 27 Ca 0.06 0.58 0.06 0.00 0.12 0.00 0.00 56.93 57.75 2iiy s PHE 27 Cb -0.20 -2.94 -0.05 0.00 -0.57 0.00 0.00 43.02 39.26 2iiy s PHE 27 CO 0.10 -0.45 -0.11 0.45 -0.10 0.00 0.00 175.22 175.11 2iiy s SER 28 N 1.62 2.07 0.05 1.36 0.15 -0.74 -1.94 113.70 116.28 2iiy s SER 28 Ca 0.24 -1.02 0.03 0.00 0.70 0.00 0.00 55.95 55.90 2iiy s SER 28 Cb -0.15 -0.05 -0.03 0.00 -1.71 0.00 0.00 66.02 64.08 2iiy s SER 28 CO 0.11 -0.28 -0.09 0.00 1.20 0.00 0.00 173.24 174.19 2iiy s ALA 29 N -3.20 0.67 0.41 5.45 0.00 -1.26 -1.11 121.76 122.72 2iiy s ALA 29 Ca 0.19 -0.83 0.28 0.00 0.00 0.00 0.00 51.96 51.60 2iiy s ALA 29 Cb 0.01 0.03 1.48 0.00 0.00 0.00 0.00 23.12 24.65 2iiy s ALA 29 CO 0.03 -0.01 2.08 1.79 0.00 0.00 0.00 175.76 179.65 2iiy h THR 30 N 4.38 0.53 -0.00 0.00 1.35 -2.01 -2.23 112.91 114.92 2iiy h THR 30 Ca -0.36 -0.51 0.00 0.00 -0.55 0.00 0.00 66.41 64.99 2iiy h THR 30 Cb 1.20 1.33 0.00 0.00 -1.73 0.00 0.00 68.15 68.95 2iiy h THR 30 CO 0.42 0.11 -0.02 -2.67 -0.25 0.00 0.00 175.52 173.10 2iiy n TRP 31 N -3.61 0.00 -3.22 4.73 4.27 -1.26 -4.68 117.44 113.67 2iiy n TRP 31 Ca -0.02 0.00 -0.45 0.00 -3.89 0.00 0.00 57.50 53.14 2iiy n TRP 31 Cb 0.23 -0.08 -0.05 0.00 -1.36 0.00 0.00 31.31 30.06 2iiy n TRP 31 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 2iiy h GLY 33 N 9.31 0.07 1.66 0.00 0.00 -1.86 -2.35 103.07 109.90 2iiy h GLY 33 Ca -0.26 0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 2iiy h GLY 33 CO 1.05 -0.20 0.17 -2.55 0.00 0.00 0.00 176.54 175.01 2iiy h PRO 34 N -0.13 0.45 -0.09 4.80 0.11 -1.95 -0.12 132.00 135.07 2iiy h PRO 34 Ca 0.19 -0.04 0.02 0.00 0.11 0.00 0.00 66.00 66.29 2iiy h PRO 34 Cb 0.43 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 31.42 2iiy h PRO 34 CO -0.48 0.34 -0.07 0.00 -0.21 0.00 0.00 178.00 177.58 2iiy h LYS 36 N -0.08 0.38 0.00 0.00 1.57 -0.76 -2.95 116.57 114.73 2iiy h LYS 36 Ca 0.06 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2iiy h LYS 36 Cb 0.16 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.42 2iiy h LYS 36 CO -0.13 0.48 -0.51 1.98 -0.57 0.00 0.00 179.45 180.69 2iiy h MET 37 N 0.36 0.00 -0.00 3.15 4.05 -0.92 -3.17 114.93 118.40 2iiy h MET 37 Ca 0.07 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.49 2iiy h MET 37 Cb 0.38 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.18 2iiy h MET 37 CO 0.02 0.00 -0.38 1.51 0.23 0.00 0.00 176.91 178.29 2iiy n ILE 38 N -2.66 0.00 -0.07 1.77 3.06 -0.57 -4.50 119.36 116.40 2iiy n ILE 38 Ca 0.02 -0.01 -0.09 0.00 -2.50 0.00 0.00 62.75 60.17 2iiy n ILE 38 Cb 0.51 0.10 -0.02 0.00 0.54 0.00 0.00 39.64 40.77 2iiy n ILE 38 CO 0.00 0.00 0.00 0.50 -2.50 0.00 0.00 176.55 174.55 2iiy h LYS 39 N 0.07 0.36 -0.91 9.51 3.64 -1.48 0.76 116.57 128.52 2iiy h LYS 39 Ca 0.00 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.36 2iiy h LYS 39 Cb 0.50 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.19 2iiy h LYS 39 CO 0.00 0.24 0.59 -1.35 -2.27 0.00 0.00 179.45 176.66 2iiy h PRO 40 N 0.37 1.20 -0.76 1.90 0.11 -1.80 -0.68 132.00 132.33 2iiy h PRO 40 Ca 0.10 -0.08 -0.00 0.00 0.11 0.00 0.00 66.00 66.13 2iiy h PRO 40 Cb -0.04 -0.27 -0.04 0.00 0.11 0.00 0.00 31.00 30.77 2iiy h PRO 40 CO -0.02 0.80 0.46 0.35 -0.21 0.00 0.00 178.00 179.38 2iiy h PHE 41 N 1.23 1.00 -0.41 0.65 3.57 -1.67 0.21 116.94 121.52 2iiy h PHE 41 Ca 0.33 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.88 2iiy h PHE 41 Cb -0.13 -0.33 -0.05 0.00 2.79 0.00 0.00 35.95 38.23 2iiy h PHE 41 CO 0.00 0.67 0.13 0.35 -2.23 0.00 0.00 178.31 177.23 2iiy h PHE 42 N 1.04 0.22 -0.50 0.41 3.57 -0.32 -1.22 116.94 120.15 2iiy h PHE 42 Ca 0.27 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.82 2iiy h PHE 42 Cb -0.04 -0.04 -0.03 0.00 2.79 0.00 0.00 35.95 38.63 2iiy h PHE 42 CO -0.01 0.07 0.30 0.45 -2.23 0.00 0.00 178.31 176.89 2iiy h HIS 43 N 0.28 0.55 -0.93 0.41 3.86 -0.60 -2.57 115.15 116.15 2iiy h HIS 43 Ca 0.20 0.02 0.02 0.00 -1.16 0.00 0.00 60.37 59.44 2iiy h HIS 43 Cb 0.20 -0.18 -0.05 0.00 1.06 0.00 0.00 27.41 28.45 2iiy h HIS 43 CO -0.17 0.31 0.61 0.66 0.86 0.00 0.00 177.93 180.21 2iiy h SER 44 N 0.59 1.04 -0.37 2.45 4.64 -0.08 -1.43 113.55 120.39 2iiy h SER 44 Ca 0.20 -0.02 -0.08 0.00 -0.47 0.00 0.00 61.79 61.42 2iiy h SER 44 Cb 0.03 -0.25 -0.02 0.00 -0.31 0.00 0.00 62.40 61.84 2iiy h SER 44 CO -0.10 0.74 -0.03 -0.07 -0.87 0.00 0.00 176.83 176.50 2iiy h LEU 45 N 1.22 0.75 -1.22 5.97 3.38 -0.86 -0.19 115.31 124.36 2iiy h LEU 45 Ca 0.35 -0.19 -0.07 0.00 0.09 0.00 0.00 57.88 58.06 2iiy h LEU 45 Cb -0.08 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.46 2iiy h LEU 45 CO -0.09 0.83 -0.35 0.77 0.09 0.00 0.00 178.44 179.70 2iiy h SER 46 N 0.72 0.00 0.06 -0.43 4.64 -0.96 0.31 113.55 117.89 2iiy h SER 46 Ca 0.14 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 61.23 2iiy h SER 46 Cb 0.48 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.60 2iiy h SER 46 CO 0.02 0.35 -0.90 -0.33 -0.87 0.00 0.00 176.83 175.10 2iiy h GLU 47 N 0.00 0.50 0.06 4.77 5.08 -1.07 -3.36 114.58 120.56 2iiy h GLU 47 Ca -0.00 -0.62 -0.00 0.00 -1.00 0.00 0.00 59.36 57.73 2iiy h GLU 47 Cb 0.72 0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.17 2iiy h GLU 47 CO 0.05 1.25 -0.03 -0.22 -1.00 0.00 0.00 179.01 179.05 2iiy h LYS 48 N 0.04 -0.08 -3.11 2.33 3.64 -0.89 -3.37 116.57 115.14 2iiy h LYS 48 Ca -0.13 0.01 -0.78 0.00 -1.27 0.00 0.00 60.65 58.47 2iiy h LYS 48 Cb 1.62 0.02 -0.30 0.00 -0.41 0.00 0.00 32.23 33.16 2iiy h LYS 48 CO 0.17 0.28 0.49 0.66 -2.27 0.00 0.00 179.45 178.78 2iiy n TYR 49 N -4.96 3.52 0.31 1.91 4.01 0.11 -4.84 117.16 117.22 2iiy n TYR 49 Ca -0.08 -3.28 0.20 0.00 -0.16 0.00 0.00 57.90 54.58 2iiy n TYR 49 Cb 0.21 -1.34 0.99 0.00 -0.31 0.00 0.00 39.34 38.89 2iiy n TYR 49 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 2iiy h SER 50 N 5.78 0.00 0.11 7.72 4.64 -1.74 -2.48 113.55 127.59 2iiy h SER 50 Ca 0.19 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.51 2iiy h SER 50 Cb 0.72 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.81 2iiy h SER 50 CO 1.15 0.01 0.00 -0.46 -0.87 0.00 0.00 176.83 176.66 2iiy n ASN 51 N -3.13 0.00 -4.26 4.97 2.04 -1.26 -4.87 115.26 108.76 2iiy n ASN 51 Ca -0.02 -0.66 -0.24 0.00 -0.44 0.00 0.00 54.58 53.22 2iiy n ASN 51 Cb 0.17 -0.07 -0.13 0.00 -2.53 0.00 0.00 39.78 37.22 2iiy n ASN 51 CO 0.00 0.00 0.00 -0.69 -0.44 0.00 0.00 177.26 176.13 2iiy s VAL 52 N -2.13 1.62 -0.18 3.53 1.01 -0.93 -4.58 120.40 118.74 2iiy s VAL 52 Ca 0.37 -1.37 -0.08 0.00 0.00 0.00 0.00 61.98 60.89 2iiy s VAL 52 Cb 0.18 -1.45 -0.05 0.00 0.00 0.00 0.00 36.38 35.06 2iiy s VAL 52 CO 0.33 0.03 0.11 -0.63 0.00 0.00 0.00 175.10 174.93 2iiy s ILE 53 N -1.02 5.19 -0.15 2.22 -1.09 -0.12 -4.96 121.20 121.28 2iiy s ILE 53 Ca 0.06 0.11 0.01 0.00 -2.23 0.00 0.00 60.65 58.60 2iiy s ILE 53 Cb -0.09 -3.34 0.00 0.00 -1.58 0.00 0.00 42.46 37.45 2iiy s ILE 53 CO 0.03 0.48 -0.19 -0.36 -1.23 0.00 0.00 174.94 173.67 2iiy s PHE 54 N 0.10 2.72 0.04 3.97 0.40 -1.26 -0.56 117.98 123.39 2iiy s PHE 54 Ca 0.08 -1.20 0.09 0.00 -0.60 0.00 0.00 56.93 55.30 2iiy s PHE 54 Cb -0.12 -1.85 -0.03 0.00 0.51 0.00 0.00 43.02 41.54 2iiy s PHE 54 CO -0.00 -0.54 -0.26 -0.51 0.70 0.00 0.00 175.22 174.61 2iiy s LEU 55 N 0.81 2.21 -0.12 -0.37 1.43 0.32 0.18 118.68 123.14 2iiy s LEU 55 Ca -0.06 -0.58 0.01 0.00 -1.03 0.00 0.00 54.13 52.47 2iiy s LEU 55 Cb -0.15 -1.31 -0.01 0.00 0.03 0.00 0.00 46.19 44.74 2iiy s LEU 55 CO -0.01 0.26 -0.15 -0.70 0.23 0.00 0.00 176.35 175.98 2iiy s GLU 56 N -1.26 3.26 -0.18 1.70 2.12 0.09 -0.58 118.70 123.85 2iiy s GLU 56 Ca 0.12 -0.72 -0.01 0.00 0.36 0.00 0.00 54.97 54.73 2iiy s GLU 56 Cb -0.10 -2.56 0.05 0.00 0.26 0.00 0.00 34.13 31.77 2iiy s GLU 56 CO 0.02 0.24 -0.04 0.08 -0.54 0.00 0.00 175.26 175.02 2iiy s VAL 57 N 0.26 1.09 -0.22 3.70 1.01 -0.43 -1.54 120.40 124.26 2iiy s VAL 57 Ca -0.10 -0.69 -0.24 0.00 0.00 0.00 0.00 61.98 60.95 2iiy s VAL 57 Cb -0.16 -1.31 -0.01 0.00 0.00 0.00 0.00 36.38 34.90 2iiy s VAL 57 CO 0.06 0.07 0.79 -0.62 0.00 0.00 0.00 175.10 175.39 2iiy s ASP 58 N 1.63 6.82 0.56 3.32 -1.08 -1.26 -1.79 116.67 124.86 2iiy s ASP 58 Ca -0.00 1.01 0.24 0.00 -0.52 0.00 0.00 52.55 53.28 2iiy s ASP 58 Cb -0.16 -2.42 1.57 0.00 -1.46 0.00 0.00 42.92 40.46 2iiy s ASP 58 CO -0.07 -0.45 2.20 -0.37 0.52 0.00 0.00 175.17 177.00 2iiy h VAL 59 N 5.35 0.72 0.00 1.11 -1.51 -1.50 -2.38 116.25 118.04 2iiy h VAL 59 Ca -0.26 -0.06 -0.26 0.00 -1.23 0.00 0.00 66.70 64.90 2iiy h VAL 59 Cb 1.11 1.03 -0.04 0.00 -2.13 0.00 0.00 31.29 31.26 2iiy h VAL 59 CO 0.84 0.01 -1.42 0.44 -1.23 0.00 0.00 177.57 176.21 2iiy h ASP 60 N 0.00 0.00 0.00 4.19 3.45 -1.93 -2.48 116.42 119.66 2iiy h ASP 60 Ca -0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 2iiy h ASP 60 Cb 0.03 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.80 2iiy h ASP 60 CO 0.00 0.99 0.00 0.47 -1.57 0.00 0.00 179.24 179.13 2iiy n ASP 61 N -3.16 0.00 0.00 6.45 8.00 -0.90 -5.05 116.55 121.89 2iiy n ASP 61 Ca -0.10 -0.44 0.00 0.00 0.71 0.00 0.00 54.79 54.96 2iiy n ASP 61 Cb 1.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.10 2iiy n ASP 61 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2iiy n GLN 63 N -0.58 0.00 -0.07 -1.24 6.02 -0.93 -4.97 117.38 115.61 2iiy n GLN 63 Ca 0.01 0.00 -0.11 0.00 -0.01 0.00 0.00 57.00 56.89 2iiy n GLN 63 Cb 0.00 0.00 -0.05 0.00 1.02 0.00 0.00 30.24 31.22 2iiy n GLN 63 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 177.06 176.43 2iiy h ASP 64 N 0.00 0.33 -0.47 1.08 2.03 -1.97 -1.05 116.42 116.37 2iiy h ASP 64 Ca 0.00 -0.25 -0.01 0.00 -0.73 0.00 0.00 57.03 56.04 2iiy h ASP 64 Cb 0.00 -0.09 -0.02 0.00 -0.83 0.00 0.00 39.33 38.39 2iiy h ASP 64 CO 0.00 0.49 0.26 0.58 -1.03 0.00 0.00 179.24 179.54 2iiy h VAL 65 N 0.15 1.17 -0.64 4.15 2.07 -1.96 -1.11 116.25 120.07 2iiy h VAL 65 Ca 0.06 -0.43 0.02 0.00 0.82 0.00 0.00 66.70 67.18 2iiy h VAL 65 Cb 0.30 0.59 -0.04 0.00 -1.52 0.00 0.00 31.29 30.63 2iiy h VAL 65 CO 0.00 0.18 0.40 0.00 0.02 0.00 0.00 177.57 178.17 2iiy h ALA 66 N 1.10 0.82 0.34 1.67 0.00 -1.85 -2.95 119.26 118.40 2iiy h ALA 66 Ca 0.17 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 2iiy h ALA 66 Cb 0.05 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.64 2iiy h ALA 66 CO -0.03 0.16 -0.16 1.03 0.00 0.00 0.00 179.25 180.25 2iiy h SER 67 N 0.79 -0.39 0.00 0.00 0.87 -1.00 -2.21 113.55 111.60 2iiy h SER 67 Ca 0.25 -0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.72 2iiy h SER 67 Cb 0.00 0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.06 2iiy h SER 67 CO -0.10 -0.14 0.00 -1.84 -0.53 0.00 0.00 176.83 174.23 2iiy n GLU 68 N -5.21 0.00 -1.91 2.24 0.28 -0.44 -4.68 120.64 110.91 2iiy n GLU 68 Ca -0.10 0.00 -0.01 0.00 -0.16 0.00 0.00 57.16 56.89 2iiy n GLU 68 Cb 0.25 -1.31 0.02 0.00 1.43 0.00 0.00 31.44 31.82 2iiy n GLU 68 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 2iiy n GLU 70 N 1.00 0.23 -2.53 3.44 1.02 -0.86 -5.11 120.64 117.83 2iiy n GLU 70 Ca 0.00 -0.33 -0.41 0.00 -0.02 0.00 0.00 57.16 56.40 2iiy n GLU 70 Cb 0.00 0.06 -0.04 0.00 -0.02 0.00 0.00 31.44 31.44 2iiy n GLU 70 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 2iiy s VAL 71 N 0.03 3.99 0.00 2.62 1.01 -1.02 -4.89 120.40 122.13 2iiy s VAL 71 Ca 0.02 1.66 0.00 0.00 0.00 0.00 0.00 61.98 63.66 2iiy s VAL 71 Cb 0.08 -4.06 0.00 0.00 0.00 0.00 0.00 36.38 32.40 2iiy s VAL 71 CO -0.02 0.26 0.00 0.29 0.00 0.00 0.00 175.10 175.63 2iiy n LYS 72 N 2.65 0.91 -4.25 2.72 5.02 -1.26 -4.91 118.16 119.04 2iiy n LYS 72 Ca 0.03 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.19 2iiy n LYS 72 Cb 0.47 -0.95 -0.10 0.00 -0.02 0.00 0.00 35.03 34.43 2iiy n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2iiy s MET 74 N -3.90 1.37 0.56 0.00 -1.94 -1.26 -3.61 119.30 110.52 2iiy s MET 74 Ca 0.24 -0.30 -0.14 0.00 -1.71 0.00 0.00 55.69 53.78 2iiy s MET 74 Cb 0.06 -1.19 -0.06 0.00 2.01 0.00 0.00 34.83 35.65 2iiy s MET 74 CO 0.04 -0.01 1.00 -1.25 -0.01 0.00 0.00 175.02 174.79 2iiy s PRO 75 N 0.75 3.79 -0.07 2.03 0.04 -1.26 -4.65 135.00 135.64 2iiy s PRO 75 Ca -0.13 0.85 0.05 0.00 0.04 0.00 0.00 61.00 61.81 2iiy s PRO 75 Cb -0.15 -2.12 -0.02 0.00 0.04 0.00 0.00 34.50 32.26 2iiy s PRO 75 CO 0.02 -0.40 -0.21 0.99 0.04 0.00 0.00 177.00 177.45 2iiy s THR 76 N -2.86 2.43 -0.26 1.26 2.01 -0.82 -0.85 115.64 116.56 2iiy s THR 76 Ca 0.57 -0.93 -0.05 0.00 0.31 0.00 0.00 61.69 61.59 2iiy s THR 76 Cb -0.10 -1.92 0.00 0.00 0.01 0.00 0.00 72.50 70.49 2iiy s THR 76 CO 0.41 0.57 0.01 -0.36 -0.69 0.00 0.00 174.62 174.56 2iiy s PHE 77 N -0.23 3.06 0.06 4.92 0.08 -0.11 -0.82 117.98 124.95 2iiy s PHE 77 Ca -0.01 -1.00 0.04 0.00 0.12 0.00 0.00 56.93 56.09 2iiy s PHE 77 Cb -0.13 -2.17 -0.04 0.00 -0.57 0.00 0.00 43.02 40.11 2iiy s PHE 77 CO 0.03 -0.57 -0.04 -0.65 -0.10 0.00 0.00 175.22 173.90 2iiy s GLN 78 N 1.48 2.49 -0.08 0.44 -0.21 -0.69 -1.94 119.66 121.15 2iiy s GLN 78 Ca 0.04 -0.82 0.04 0.00 0.02 0.00 0.00 55.36 54.64 2iiy s GLN 78 Cb -0.16 -2.50 -0.00 0.00 1.00 0.00 0.00 33.01 31.35 2iiy s GLN 78 CO -0.01 0.56 -0.22 -0.06 -2.12 0.00 0.00 175.29 173.44 2iiy s PHE 79 N -1.19 2.33 0.06 0.91 0.40 0.20 -0.68 117.98 120.01 2iiy s PHE 79 Ca 0.22 -0.85 0.05 0.00 -0.60 0.00 0.00 56.93 55.76 2iiy s PHE 79 Cb -0.11 -1.56 -0.03 0.00 0.51 0.00 0.00 43.02 41.83 2iiy s PHE 79 CO 0.14 -0.32 -0.15 -0.06 0.70 0.00 0.00 175.22 175.53 2iiy s PHE 80 N 0.19 1.29 -0.04 0.36 0.40 0.40 0.09 117.98 120.68 2iiy s PHE 80 Ca -0.12 -0.42 -0.02 0.00 -0.60 0.00 0.00 56.93 55.76 2iiy s PHE 80 Cb -0.16 -0.74 0.03 0.00 0.51 0.00 0.00 43.02 42.66 2iiy s PHE 80 CO 0.06 0.07 0.06 0.15 0.70 0.00 0.00 175.22 176.26 2iiy s LYS 81 N -1.58 -0.07 -1.31 0.44 1.02 -0.37 -0.33 119.74 117.54 2iiy s LYS 81 Ca 0.00 0.36 -0.06 0.00 0.02 0.00 0.00 55.97 56.29 2iiy s LYS 81 Cb -0.09 -0.48 0.01 0.00 -0.52 0.00 0.00 37.83 36.75 2iiy s LYS 81 CO 0.02 -0.31 1.08 1.63 -0.92 0.00 0.00 175.35 176.85 2iiy n LYS 82 N 5.16 -7.15 0.00 1.68 5.02 -1.26 -1.96 118.16 119.65 2iiy n LYS 82 Ca -0.06 0.81 0.00 0.00 -2.02 0.00 0.00 58.31 57.03 2iiy n LYS 82 Cb 0.50 -5.81 0.00 0.00 -0.02 0.00 0.00 35.03 29.70 2iiy n LYS 82 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2iiy n GLY 83 N -1.65 2.88 3.81 0.72 0.00 -1.26 -5.00 105.19 104.69 2iiy n GLY 83 Ca -0.11 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 2iiy n GLY 83 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2iiy s GLN 84 N 0.00 3.79 -0.13 1.61 -1.52 -0.83 -5.06 119.66 117.52 2iiy s GLN 84 Ca 0.00 -0.11 -0.29 0.00 -1.95 0.00 0.00 55.36 53.00 2iiy s GLN 84 Cb 0.00 -3.29 -0.02 0.00 -0.22 0.00 0.00 33.01 29.48 2iiy s GLN 84 CO 0.00 0.57 1.34 0.21 -0.25 0.00 0.00 175.29 177.16 2iiy s LYS 85 N -0.44 4.23 0.00 2.91 2.20 -1.26 -1.23 119.74 126.15 2iiy s LYS 85 Ca 0.13 1.78 0.08 0.00 -0.36 0.00 0.00 55.97 57.60 2iiy s LYS 85 Cb -0.12 -3.79 0.03 0.00 -1.51 0.00 0.00 37.83 32.45 2iiy s LYS 85 CO 0.02 -0.71 0.66 1.33 -0.36 0.00 0.00 175.35 176.29 2iiy n VAL 86 N 5.32 0.00 -3.56 4.02 0.24 0.11 -4.97 118.33 119.49 2iiy n VAL 86 Ca 0.14 -0.47 -0.07 0.00 -2.04 0.00 0.00 64.34 61.91 2iiy n VAL 86 Cb 0.44 1.13 -0.03 0.00 -1.47 0.00 0.00 33.84 33.92 2iiy n VAL 86 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 2iiy s GLY 87 N -0.87 -0.33 -0.28 7.63 0.00 -1.14 -4.96 107.32 107.37 2iiy s GLY 87 Ca 0.08 1.52 -0.25 0.00 0.00 0.00 0.00 44.72 46.06 2iiy s GLY 87 CO 0.14 0.56 0.86 1.85 0.00 0.00 0.00 173.10 176.51 2iiy s GLU 88 N -2.41 0.69 0.18 2.90 2.12 -1.26 -0.63 118.70 120.29 2iiy s GLU 88 Ca 0.06 0.82 -0.18 0.00 0.36 0.00 0.00 54.97 56.04 2iiy s GLU 88 Cb -0.01 0.34 0.03 0.00 0.26 0.00 0.00 34.13 34.75 2iiy s GLU 88 CO -0.06 -0.08 0.51 -0.59 -0.54 0.00 0.00 175.26 174.51 2iiy s PHE 89 N 0.32 -0.16 0.32 5.30 -0.12 -0.82 -5.04 117.98 117.79 2iiy s PHE 89 Ca 0.01 -0.17 0.09 0.00 -0.05 0.00 0.00 56.93 56.82 2iiy s PHE 89 Cb -0.05 0.39 -0.05 0.00 -0.63 0.00 0.00 43.02 42.68 2iiy s PHE 89 CO -0.02 -0.88 0.00 -1.54 -0.05 0.00 0.00 175.22 172.73 2iiy s SER 90 N -2.85 4.23 0.00 1.98 1.04 -1.26 -0.93 113.70 115.90 2iiy s SER 90 Ca 0.08 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 55.58 2iiy s SER 90 Cb -0.01 -0.58 0.00 0.00 0.10 0.00 0.00 66.02 65.54 2iiy s SER 90 CO -0.05 -0.19 0.00 0.61 0.98 0.00 0.00 173.24 174.59 2iiy n GLY 91 N -0.94 2.21 2.38 7.32 0.00 -0.03 -4.87 105.19 111.26 2iiy n GLY 91 Ca -0.04 -1.75 -0.39 0.00 0.00 0.00 0.00 46.02 43.84 2iiy n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2iiy n ALA 92 N 1.95 7.28 -3.10 4.61 0.00 -1.26 -4.79 120.51 125.20 2iiy n ALA 92 Ca 0.00 -3.73 -0.45 0.00 0.00 0.00 0.00 53.44 49.26 2iiy n ALA 92 Cb 0.00 -3.17 -0.06 0.00 0.00 0.00 0.00 19.45 16.22 2iiy n ALA 92 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 2iiy s ASN 93 N 1.55 6.18 0.11 0.00 3.84 -1.26 -4.97 114.94 120.39 2iiy s ASN 93 Ca 0.64 -1.52 -0.26 0.00 0.21 0.00 0.00 52.86 51.93 2iiy s ASN 93 Cb 0.18 -2.22 -0.09 0.00 -0.55 0.00 0.00 41.25 38.57 2iiy s ASN 93 CO -0.07 -0.84 1.65 0.11 -2.79 0.00 0.00 177.10 175.16 2iiy h LYS 94 N 8.90 -0.40 -0.49 0.43 1.57 -2.00 -1.54 116.57 123.04 2iiy h LYS 94 Ca -0.29 0.03 0.05 0.00 -1.87 0.00 0.00 60.65 58.56 2iiy h LYS 94 Cb 1.10 0.09 -0.05 0.00 0.08 0.00 0.00 32.23 33.46 2iiy h LYS 94 CO 0.99 -0.27 0.23 1.49 -0.57 0.00 0.00 179.45 181.33 2iiy h GLU 95 N -0.41 0.45 -0.52 3.15 4.81 -2.00 -1.95 114.58 118.11 2iiy h GLU 95 Ca 0.03 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 2iiy h GLU 95 Cb 0.43 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.69 2iiy h GLU 95 CO -0.12 0.29 0.24 -0.22 -0.73 0.00 0.00 179.01 178.47 2iiy h LYS 96 N 0.46 0.76 -0.14 1.92 3.64 -1.98 -1.75 116.57 119.48 2iiy h LYS 96 Ca 0.22 -0.12 0.04 0.00 -1.27 0.00 0.00 60.65 59.52 2iiy h LYS 96 Cb 0.15 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 31.80 2iiy h LYS 96 CO -0.17 0.64 -0.11 1.25 -2.27 0.00 0.00 179.45 178.79 2iiy h LEU 97 N 0.69 -0.35 -0.21 5.20 5.85 -0.94 -0.99 115.31 124.57 2iiy h LEU 97 Ca 0.18 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.96 2iiy h LEU 97 Cb 0.14 0.18 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 2iiy h LEU 97 CO -0.02 -0.15 0.10 -0.08 -0.34 0.00 0.00 178.44 177.95 2iiy h GLU 98 N -0.12 0.31 -0.73 1.25 4.81 -1.23 -2.31 114.58 116.55 2iiy h GLU 98 Ca 0.09 -0.05 0.09 0.00 -0.13 0.00 0.00 59.36 59.36 2iiy h GLU 98 Cb 0.25 -0.05 -0.07 0.00 0.63 0.00 0.00 28.75 29.51 2iiy h GLU 98 CO -0.21 0.34 0.38 0.00 -0.73 0.00 0.00 179.01 178.78 2iiy h ALA 99 N 0.96 1.01 -0.72 2.92 0.00 -1.24 -1.17 119.26 121.02 2iiy h ALA 99 Ca 0.07 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 2iiy h ALA 99 Cb 0.13 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2iiy h ALA 99 CO -0.01 -0.01 0.34 1.15 0.00 0.00 0.00 179.25 180.71 2iiy h THR 100 N 0.64 1.24 -0.40 0.00 2.02 -0.92 0.33 112.91 115.83 2iiy h THR 100 Ca 0.36 -0.68 0.03 0.00 0.77 0.00 0.00 66.41 66.88 2iiy h THR 100 Cb 0.36 0.36 -0.03 0.00 -1.74 0.00 0.00 68.15 67.09 2iiy h THR 100 CO -0.26 0.28 0.20 0.40 0.37 0.00 0.00 175.52 176.52 2iiy h ILE 101 N 1.01 0.99 -0.14 3.11 2.04 -0.81 -1.93 117.51 121.78 2iiy h ILE 101 Ca 0.25 -0.14 -0.10 0.00 1.00 0.00 0.00 64.86 65.87 2iiy h ILE 101 Cb 0.13 0.54 -0.01 0.00 -0.74 0.00 0.00 36.82 36.74 2iiy h ILE 101 CO -0.03 0.08 -0.34 0.78 0.00 0.00 0.00 178.15 178.64 2iiy h ASN 102 N 0.41 0.28 -0.17 1.72 2.35 -0.63 -0.26 115.58 119.28 2iiy h ASN 102 Ca 0.17 -0.10 -0.07 0.00 -0.55 0.00 0.00 56.30 55.75 2iiy h ASN 102 Cb 0.07 -0.08 -0.02 0.00 0.05 0.00 0.00 38.32 38.34 2iiy h ASN 102 CO -0.11 0.61 -0.09 -0.08 -1.65 0.00 0.00 177.43 176.10 2iiy h GLU 103 N 0.24 0.52 0.00 0.81 4.22 -0.48 -3.33 114.58 116.56 2iiy h GLU 103 Ca 0.03 -0.14 -0.00 0.00 0.08 0.00 0.00 59.36 59.32 2iiy h GLU 103 Cb 0.72 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.91 2iiy h GLU 103 CO 0.05 0.62 -1.81 1.28 -2.18 0.00 0.00 179.01 176.97 2iiy n LEU 104 N -4.22 0.00 0.00 1.64 4.77 -0.77 -5.11 117.00 113.31 2iiy n LEU 104 Ca 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.99 2iiy n LEU 104 Cb 0.31 0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 2iiy n LEU 104 CO 0.40 0.01 0.24 0.55 -1.33 0.00 0.00 177.39 177.25