#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i3u h ASP 3 N 0.00 -0.28 0.15 6.41 3.32 -2.05 -1.71 116.42 122.25 3i3u h ASP 3 Ca 0.00 0.12 -0.01 0.00 0.02 0.00 0.00 57.03 57.16 3i3u h ASP 3 Cb 0.00 0.22 0.00 0.00 0.22 0.00 0.00 39.33 39.78 3i3u h ASP 3 CO 0.00 -0.10 -0.07 0.11 -1.72 0.00 0.00 179.24 177.46 3i3u h LYS 4 N 0.06 -0.19 -0.12 3.56 1.57 -2.05 -0.75 116.57 118.66 3i3u h LYS 4 Ca 0.22 0.01 0.04 0.00 -1.87 0.00 0.00 60.65 59.05 3i3u h LYS 4 Cb 0.33 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.63 3i3u h LYS 4 CO -0.41 0.05 -0.17 0.87 -0.57 0.00 0.00 179.45 179.22 3i3u h LYS 5 N -0.41 -0.22 -0.77 3.15 1.57 -1.95 0.23 116.57 118.18 3i3u h LYS 5 Ca -0.02 0.01 0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3i3u h LYS 5 Cb 0.32 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.64 3i3u h LYS 5 CO 0.03 -0.14 0.51 0.82 -0.57 0.00 0.00 179.45 180.10 3i3u h ILE 6 N -0.22 1.19 -0.70 1.86 2.04 -1.36 0.39 117.51 120.72 3i3u h ILE 6 Ca 0.09 -0.36 -0.04 0.00 1.00 0.00 0.00 64.86 65.55 3i3u h ILE 6 Cb 0.36 0.06 -0.03 0.00 -0.74 0.00 0.00 36.82 36.47 3i3u h ILE 6 CO -0.25 0.19 0.27 -0.08 0.00 0.00 0.00 178.15 178.28 3i3u h GLU 7 N 1.04 1.05 -0.22 2.37 4.57 -0.50 0.29 114.58 123.17 3i3u h GLU 7 Ca 0.28 -0.19 -0.16 0.00 -1.18 0.00 0.00 59.36 58.11 3i3u h GLU 7 Cb -0.11 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 28.31 3i3u h GLU 7 CO -0.06 0.87 -0.47 1.25 -1.18 0.00 0.00 179.01 179.41 3i3u h LEU 8 N 1.00 0.80 -0.54 1.64 5.85 -0.13 -2.77 115.31 121.15 3i3u h LEU 8 Ca 0.23 -0.55 -0.12 0.00 0.84 0.00 0.00 57.88 58.28 3i3u h LEU 8 Cb 0.22 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 3i3u h LEU 8 CO -0.02 1.21 -0.16 -0.07 -0.34 0.00 0.00 178.44 179.06 3i3u h LEU 9 N 0.43 1.03 0.05 2.25 3.38 -0.81 -0.11 115.31 121.52 3i3u h LEU 9 Ca 0.00 -0.36 -0.00 0.00 0.09 0.00 0.00 57.88 57.61 3i3u h LEU 9 Cb 1.08 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.55 3i3u h LEU 9 CO 0.10 1.16 -0.02 0.74 0.09 0.00 0.00 178.44 180.51 3i3u h THR 10 N 0.89 1.09 -0.31 0.22 2.02 -0.99 -1.04 112.91 114.79 3i3u h THR 10 Ca 0.13 -0.44 -0.09 0.00 0.77 0.00 0.00 66.41 66.78 3i3u h THR 10 Cb 0.73 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 68.51 3i3u h THR 10 CO 0.06 0.11 -0.19 0.74 0.37 0.00 0.00 175.52 176.61 3i3u h THR 11 N -0.25 1.26 -0.50 3.16 2.02 -1.44 -1.43 112.91 115.72 3i3u h THR 11 Ca -0.01 -1.20 -0.05 0.00 0.77 0.00 0.00 66.41 65.93 3i3u h THR 11 Cb 0.23 1.23 -0.02 0.00 -1.74 0.00 0.00 68.15 67.85 3i3u h THR 11 CO 0.01 0.39 0.10 0.22 0.37 0.00 0.00 175.52 176.61 3i3u h TYR 12 N 0.51 0.85 0.00 3.16 3.20 -0.89 -2.70 116.97 121.10 3i3u h TYR 12 Ca 0.08 -0.11 -0.03 0.00 3.14 0.00 0.00 58.73 61.81 3i3u h TYR 12 Cb 0.62 -0.24 -0.00 0.00 1.54 0.00 0.00 36.73 38.65 3i3u h TYR 12 CO 0.02 0.77 -0.17 -0.07 -1.64 0.00 0.00 178.16 177.07 3i3u h LEU 13 N 0.69 0.00 -0.11 2.82 3.38 -1.05 -2.86 115.31 118.18 3i3u h LEU 13 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3i3u h LEU 13 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 3i3u h LEU 13 CO 0.01 0.17 0.00 -1.54 0.09 0.00 0.00 178.44 177.16 3i3u n SER 14 N -3.24 0.12 0.10 -0.43 3.41 -0.55 -1.73 113.62 111.28 3i3u n SER 14 Ca 0.01 0.53 0.13 0.00 -0.26 0.00 0.00 58.87 59.28 3i3u n SER 14 Cb 0.46 -0.55 0.29 0.00 -0.26 0.00 0.00 64.21 64.15 3i3u n SER 14 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 3i3u h LEU 15 N 0.00 0.00 -9.69 1.04 3.38 -1.52 -3.47 115.31 105.05 3i3u h LEU 15 Ca 0.00 -0.08 -0.61 0.00 0.09 0.00 0.00 57.88 57.29 3i3u h LEU 15 Cb 0.29 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.96 3i3u h LEU 15 CO 0.00 0.04 -0.59 -0.31 0.09 0.00 0.00 178.44 177.67 3i3u s TYR 16 N -3.14 3.15 -0.01 1.13 1.51 -0.71 -0.40 117.35 118.89 3i3u s TYR 16 Ca 0.09 0.02 0.06 0.00 -1.01 0.00 0.00 57.07 56.23 3i3u s TYR 16 Cb 0.12 -1.56 -0.01 0.00 -0.11 0.00 0.00 41.96 40.40 3i3u s TYR 16 CO 0.65 0.52 -0.19 -1.50 -1.11 0.00 0.00 175.55 173.92 3i3u s ILE 17 N -1.57 1.53 0.29 2.71 2.07 -0.45 -4.82 121.20 120.96 3i3u s ILE 17 Ca 0.30 -0.83 -0.29 0.00 -1.41 0.00 0.00 60.65 58.42 3i3u s ILE 17 Cb -0.11 -1.27 -0.10 0.00 0.13 0.00 0.00 42.46 41.10 3i3u s ILE 17 CO 0.22 0.43 1.45 -0.62 -1.91 0.00 0.00 174.94 174.52 3i3u s ASP 18 N -0.46 6.57 0.25 4.50 -1.08 -1.26 -1.78 116.67 123.41 3i3u s ASP 18 Ca 0.07 2.79 -0.05 0.00 -0.52 0.00 0.00 52.55 54.85 3i3u s ASP 18 Cb -0.07 -2.64 0.28 0.00 -1.46 0.00 0.00 42.92 39.03 3i3u s ASP 18 CO -0.01 -0.74 1.83 1.12 0.52 0.00 0.00 175.17 177.89 3i3u h HIS 19 N 4.35 1.09 -0.43 -5.34 2.07 -1.95 -2.42 115.15 112.51 3i3u h HIS 19 Ca -0.48 -0.07 0.03 0.00 -2.85 0.00 0.00 60.37 57.00 3i3u h HIS 19 Cb 1.22 -0.33 -0.03 0.00 2.57 0.00 0.00 27.41 30.84 3i3u h HIS 19 CO 0.58 0.82 0.23 1.25 -3.07 0.00 0.00 177.93 177.74 3i3u h HIS 20 N 1.06 0.44 -0.23 6.12 6.17 -1.97 -0.55 115.15 126.19 3i3u h HIS 20 Ca 0.25 0.02 0.03 0.00 0.71 0.00 0.00 60.37 61.38 3i3u h HIS 20 Cb 0.18 -0.13 -0.03 0.00 2.52 0.00 0.00 27.41 29.94 3i3u h HIS 20 CO 0.02 0.24 0.03 1.15 0.71 0.00 0.00 177.93 180.07 3i3u h THR 21 N 0.47 0.87 0.63 6.26 2.02 -1.83 0.30 112.91 121.63 3i3u h THR 21 Ca 0.18 -0.04 -0.03 0.00 0.77 0.00 0.00 66.41 67.29 3i3u h THR 21 Cb 0.05 0.75 0.01 0.00 -1.74 0.00 0.00 68.15 67.22 3i3u h THR 21 CO -0.10 0.02 -0.30 0.58 0.37 0.00 0.00 175.52 176.08 3i3u h VAL 22 N 0.11 0.08 -0.25 3.16 2.07 -1.27 -0.64 116.25 119.51 3i3u h VAL 22 Ca 0.11 -0.37 0.07 0.00 0.82 0.00 0.00 66.70 67.33 3i3u h VAL 22 Cb 0.12 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 29.99 3i3u h VAL 22 CO -0.15 0.01 0.23 0.25 0.02 0.00 0.00 177.57 177.93 3i3u h LEU 23 N -1.19 0.00 0.59 2.57 6.46 -1.11 -1.21 115.31 121.43 3i3u h LEU 23 Ca -0.09 0.00 -0.03 0.00 -0.12 0.00 0.00 57.88 57.64 3i3u h LEU 23 Cb 0.67 0.00 0.01 0.00 -0.73 0.00 0.00 40.66 40.61 3i3u h LEU 23 CO 0.14 0.00 -0.29 0.00 -0.62 0.00 0.00 178.44 177.68 3i3u h ALA 24 N 1.77 -0.80 -3.00 1.25 0.00 -0.23 -3.51 119.26 114.74 3i3u h ALA 24 Ca 0.12 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3i3u h ALA 24 Cb 0.58 0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.68 3i3u h ALA 24 CO -0.00 -0.75 0.00 -3.47 0.00 0.00 0.00 179.25 175.03 3i3u n ASP 25 N -5.31 0.00 0.00 0.00 2.03 -0.26 -5.08 116.55 107.93 3i3u n ASP 25 Ca -0.10 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.21 3i3u n ASP 25 Cb 0.32 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.72 3i3u n ASP 25 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 3i3u n LYS 32 N 0.00 0.00 -4.12 -0.67 5.02 -1.26 -5.09 118.16 112.04 3i3u n LYS 32 Ca 0.00 0.00 -0.30 0.00 -2.02 0.00 0.00 58.31 55.99 3i3u n LYS 32 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 34.93 3i3u n LYS 32 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 3i3u s TYR 33 N 0.00 3.02 -0.40 2.13 2.02 -1.26 -2.00 117.35 120.87 3i3u s TYR 33 Ca 0.00 -0.01 0.01 0.00 -0.37 0.00 0.00 57.07 56.70 3i3u s TYR 33 Cb 0.00 -1.54 0.13 0.00 -0.40 0.00 0.00 41.96 40.15 3i3u s TYR 33 CO 0.00 0.49 0.21 0.08 -1.57 0.00 0.00 175.55 174.77 3i3u s VAL 34 N -1.37 0.96 0.57 0.71 1.01 -0.56 -4.93 120.40 116.80 3i3u s VAL 34 Ca 0.27 -2.17 -0.20 0.00 0.00 0.00 0.00 61.98 59.88 3i3u s VAL 34 Cb -0.12 -1.69 -0.05 0.00 0.00 0.00 0.00 36.38 34.53 3i3u s VAL 34 CO 0.19 -0.90 1.10 0.52 0.00 0.00 0.00 175.10 176.01 3i3u n VAL 35 N 3.84 3.70 -3.59 2.92 0.31 -1.26 -3.43 118.33 120.82 3i3u n VAL 35 Ca 0.08 -0.50 -0.29 0.00 -0.01 0.00 0.00 64.34 63.63 3i3u n VAL 35 Cb 0.36 -1.31 -0.15 0.00 -0.91 0.00 0.00 33.84 31.83 3i3u n VAL 35 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 3i3u s LEU 36 N -2.41 0.88 -0.49 7.52 1.43 0.47 -2.50 118.68 123.57 3i3u s LEU 36 Ca 0.74 -1.27 -0.27 0.00 -1.03 0.00 0.00 54.13 52.30 3i3u s LEU 36 Cb -0.43 -0.45 -0.03 0.00 0.03 0.00 0.00 46.19 45.31 3i3u s LEU 36 CO 0.48 -0.42 1.95 -0.62 0.23 0.00 0.00 176.35 177.98 3i3u s ASP 37 N 2.00 5.31 -0.12 2.29 -1.08 -0.70 -3.54 116.67 120.83 3i3u s ASP 37 Ca 0.08 0.81 0.10 0.00 -0.52 0.00 0.00 52.55 53.03 3i3u s ASP 37 Cb -0.16 -2.52 0.51 0.00 -1.46 0.00 0.00 42.92 39.29 3i3u s ASP 37 CO -0.31 -2.26 1.32 1.33 0.52 0.00 0.00 175.17 175.78 3i3u n VAL 38 N 7.43 1.54 -2.38 1.11 0.24 -1.20 -3.99 118.33 121.09 3i3u n VAL 38 Ca 0.24 -0.85 -0.41 0.00 -2.04 0.00 0.00 64.34 61.28 3i3u n VAL 38 Cb 0.51 -0.20 -0.03 0.00 -1.47 0.00 0.00 33.84 32.64 3i3u n VAL 38 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3i3u s ARG 39 N -1.97 4.46 -0.02 7.34 0.52 -1.26 -2.60 118.95 125.42 3i3u s ARG 39 Ca 0.35 1.85 0.14 0.00 -0.52 0.00 0.00 55.73 57.56 3i3u s ARG 39 Cb 0.25 -3.27 -0.20 0.00 0.52 0.00 0.00 34.95 32.24 3i3u s ARG 39 CO 0.13 -0.16 0.66 0.09 0.02 0.00 0.00 175.30 176.04 3i3u n ASN 40 N 3.05 0.78 -4.10 0.23 3.02 -1.26 -4.53 115.26 112.44 3i3u n ASN 40 Ca 0.06 0.36 -0.36 0.00 -0.03 0.00 0.00 54.58 54.62 3i3u n ASN 40 Cb 0.45 0.12 0.06 0.00 -0.61 0.00 0.00 39.78 39.81 3i3u n ASN 40 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3i3u n ALA 41 N -2.52 -4.86 -1.68 5.41 0.00 -1.26 -4.75 120.51 110.87 3i3u n ALA 41 Ca -0.16 -0.79 -0.48 0.00 0.00 0.00 0.00 53.44 52.01 3i3u n ALA 41 Cb 0.99 -1.26 -0.05 0.00 0.00 0.00 0.00 19.45 19.13 3i3u n ALA 41 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3i3u n PRO 42 N 1.36 2.14 -1.66 0.00 -0.02 -1.26 -5.17 135.00 130.39 3i3u n PRO 42 Ca 0.00 0.78 -0.41 0.00 -2.02 0.00 0.00 63.50 61.85 3i3u n PRO 42 Cb 0.58 -2.59 0.01 0.00 -0.02 0.00 0.00 33.50 31.48 3i3u n PRO 42 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i3u n ALA 43 N 5.39 0.76 0.00 3.55 0.00 -1.26 -5.22 120.51 123.73 3i3u n ALA 43 Ca 0.21 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.90 3i3u n ALA 43 Cb 0.29 -2.18 0.00 0.00 0.00 0.00 0.00 19.45 17.56 3i3u n ALA 43 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3i3u n ILE 50 N -0.33 0.00 -1.36 0.00 5.41 -1.26 -5.28 119.36 116.53 3i3u n ILE 50 Ca 0.08 0.00 -0.32 0.00 1.00 0.00 0.00 62.75 63.51 3i3u n ILE 50 Cb 0.39 0.00 0.09 0.00 -0.71 0.00 0.00 39.64 39.41 3i3u n ILE 50 CO 0.00 0.00 0.00 -0.75 0.00 0.00 0.00 176.55 175.80 3i3u s LYS 51 N 0.00 2.25 0.00 0.38 2.47 -1.26 -3.28 119.74 120.31 3i3u s LYS 51 Ca 0.00 1.35 0.00 0.00 -1.56 0.00 0.00 55.97 55.76 3i3u s LYS 51 Cb 0.00 -1.89 0.00 0.00 -1.46 0.00 0.00 37.83 34.48 3i3u s LYS 51 CO 0.00 -1.67 0.00 0.41 0.16 0.00 0.00 175.35 174.25 3i3u n GLY 52 N -0.65 0.23 3.67 5.54 0.00 -1.26 -4.91 105.19 107.80 3i3u n GLY 52 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 3i3u n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i3u s ALA 53 N -1.23 3.63 -0.14 4.61 0.00 -1.21 -4.75 121.76 122.67 3i3u s ALA 53 Ca 0.00 0.82 -0.27 0.00 0.00 0.00 0.00 51.96 52.52 3i3u s ALA 53 Cb 0.00 -3.69 -0.01 0.00 0.00 0.00 0.00 23.12 19.41 3i3u s ALA 53 CO 0.00 -1.26 0.89 0.42 0.00 0.00 0.00 175.76 175.80 3i3u s ILE 54 N 3.62 4.86 1.02 0.00 1.01 -1.04 -4.70 121.20 125.96 3i3u s ILE 54 Ca 0.68 1.77 -0.12 0.00 0.00 0.00 0.00 60.65 62.98 3i3u s ILE 54 Cb -0.30 -4.20 0.18 0.00 0.01 0.00 0.00 42.46 38.15 3i3u s ILE 54 CO 0.26 0.03 0.95 0.00 0.00 0.00 0.00 174.94 176.18 3i3u n ALA 55 N 5.05 -1.89 -2.99 9.38 0.00 -1.26 -1.72 120.51 127.08 3i3u n ALA 55 Ca 0.06 -0.80 -0.13 0.00 0.00 0.00 0.00 53.44 52.57 3i3u n ALA 55 Cb 0.49 -2.05 -0.14 0.00 0.00 0.00 0.00 19.45 17.75 3i3u n ALA 55 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3i3u s PRO 57 N -4.37 0.03 0.14 0.00 0.02 -1.26 -4.89 135.00 124.68 3i3u s PRO 57 Ca 0.66 0.01 -0.17 0.00 0.02 0.00 0.00 61.00 61.52 3i3u s PRO 57 Cb -0.23 -0.07 -0.00 0.00 0.02 0.00 0.00 34.50 34.22 3i3u s PRO 57 CO 0.62 -0.01 1.77 0.00 -0.33 0.00 0.00 177.00 179.04 3i3u h ALA 58 N 6.30 0.48 0.00 -1.55 0.00 -1.78 0.30 119.26 123.00 3i3u h ALA 58 Ca -0.27 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.58 3i3u h ALA 58 Cb 1.20 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.84 3i3u h ALA 58 CO 0.51 -0.02 0.00 1.57 0.00 0.00 0.00 179.25 181.30 3i3u h LYS 59 N 0.49 0.00 -0.01 0.00 2.10 -1.97 -2.68 116.57 114.51 3i3u h LYS 59 Ca 0.13 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.78 3i3u h LYS 59 Cb 0.01 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 3i3u h LYS 59 CO -0.02 0.00 -0.23 -0.25 -2.00 0.00 0.00 179.45 176.94 3i3u n ASP 60 N -2.75 1.07 -0.34 7.07 8.00 -0.84 -4.61 116.55 124.17 3i3u n ASP 60 Ca -0.01 -1.04 -0.01 0.00 0.71 0.00 0.00 54.79 54.45 3i3u n ASP 60 Cb 0.16 0.54 0.12 0.00 -0.02 0.00 0.00 41.12 41.93 3i3u n ASP 60 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 3i3u h LEU 61 N 0.91 0.99 -1.20 0.64 5.85 -0.06 -1.36 115.31 121.07 3i3u h LEU 61 Ca 0.00 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3i3u h LEU 61 Cb 0.31 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.12 3i3u h LEU 61 CO 0.00 0.67 0.00 0.00 -0.34 0.00 0.00 178.44 178.77 3i3u h ALA 62 N 1.38 1.00 0.00 1.25 0.00 -1.82 -2.31 119.26 118.77 3i3u h ALA 62 Ca 0.37 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.28 3i3u h ALA 62 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3i3u h ALA 62 CO -0.12 0.00 -1.35 2.41 0.00 0.00 0.00 179.25 180.19 3i3u n THR 63 N -2.54 0.10 -1.82 0.00 -1.04 -0.59 -4.27 114.28 104.11 3i3u n THR 63 Ca 0.01 -0.29 -0.08 0.00 -2.04 0.00 0.00 64.05 61.65 3i3u n THR 63 Cb 0.21 0.30 0.12 0.00 -1.82 0.00 0.00 70.33 69.13 3i3u n THR 63 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3i3u n ARG 64 N -1.99 2.53 0.08 -2.82 1.74 -0.75 -4.73 116.66 110.72 3i3u n ARG 64 Ca 0.00 -3.70 -0.09 0.00 -0.77 0.00 0.00 57.85 53.29 3i3u n ARG 64 Cb 0.46 -1.91 -0.01 0.00 -1.02 0.00 0.00 32.46 29.98 3i3u n ARG 64 CO 0.00 0.00 0.00 0.97 -1.52 0.00 0.00 177.63 177.08 3i3u h ILE 65 N 1.69 1.49 -0.05 0.55 2.10 -1.66 -3.19 117.51 118.44 3i3u h ILE 65 Ca 0.17 -2.62 0.01 0.00 1.08 0.00 0.00 64.86 63.51 3i3u h ILE 65 Cb 1.27 2.47 -0.00 0.00 -1.09 0.00 0.00 36.82 39.47 3i3u h ILE 65 CO 0.36 0.76 0.07 1.23 -1.08 0.00 0.00 178.15 179.49 3i3u h GLY 66 N 1.81 0.00 0.92 8.18 0.00 -1.90 -2.44 103.07 109.64 3i3u h GLY 66 Ca -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.20 3i3u h GLY 66 CO 0.14 0.00 -0.11 0.83 0.00 0.00 0.00 176.54 177.40 3i3u h GLU 67 N 0.00 0.65 -6.87 4.80 5.08 -1.93 -3.45 114.58 112.86 3i3u h GLU 67 Ca 0.02 -0.26 -0.54 0.00 -1.00 0.00 0.00 59.36 57.58 3i3u h GLU 67 Cb 0.16 -0.03 0.10 0.00 0.50 0.00 0.00 28.75 29.48 3i3u h GLU 67 CO -0.00 0.84 0.78 1.28 -1.00 0.00 0.00 179.01 180.91 3i3u n LEU 68 N -4.41 4.51 -4.59 1.33 4.77 -0.92 -4.98 117.00 112.71 3i3u n LEU 68 Ca -0.03 1.20 -0.41 0.00 -0.03 0.00 0.00 56.01 56.74 3i3u n LEU 68 Cb 0.35 -1.60 -0.07 0.00 -2.33 0.00 0.00 43.42 39.78 3i3u n LEU 68 CO 0.42 0.09 0.32 -0.62 -1.33 0.00 0.00 177.39 176.26 3i3u s ASP 69 N 0.07 6.43 0.31 -1.43 -1.08 -1.26 -4.97 116.67 114.74 3i3u s ASP 69 Ca 0.57 0.31 0.08 0.00 -0.52 0.00 0.00 52.55 52.99 3i3u s ASP 69 Cb -0.49 -2.30 0.82 0.00 -1.46 0.00 0.00 42.92 39.48 3i3u s ASP 69 CO 0.58 -0.45 1.75 -0.65 0.52 0.00 0.00 175.17 176.93 3i3u h PRO 70 N 8.24 0.65 0.00 4.34 0.11 -1.96 -0.42 132.00 142.96 3i3u h PRO 70 Ca -0.27 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.80 3i3u h PRO 70 Cb 1.12 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.09 3i3u h PRO 70 CO 0.78 0.43 0.00 0.00 -0.21 0.00 0.00 178.00 179.00 3i3u n ALA 71 N -2.32 1.60 -2.64 -0.75 0.00 -1.26 -4.73 120.51 110.41 3i3u n ALA 71 Ca 0.25 -0.05 -0.25 0.00 0.00 0.00 0.00 53.44 53.40 3i3u n ALA 71 Cb 0.66 -1.18 -0.01 0.00 0.00 0.00 0.00 19.45 18.92 3i3u n ALA 71 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3i3u s LYS 72 N -2.77 3.50 -0.22 0.00 1.02 -0.17 -5.05 119.74 116.05 3i3u s LYS 72 Ca 0.08 -0.29 -0.04 0.00 0.02 0.00 0.00 55.97 55.74 3i3u s LYS 72 Cb 0.07 -2.67 -0.01 0.00 -0.52 0.00 0.00 37.83 34.71 3i3u s LYS 72 CO 0.19 0.16 -0.02 0.99 -0.92 0.00 0.00 175.35 175.74 3i3u s THR 73 N -2.27 3.56 0.04 2.17 2.01 -0.85 -4.55 115.64 115.74 3i3u s THR 73 Ca 0.40 -0.43 -0.10 0.00 0.31 0.00 0.00 61.69 61.87 3i3u s THR 73 Cb -0.10 -2.62 -0.05 0.00 0.01 0.00 0.00 72.50 69.73 3i3u s THR 73 CO 0.35 0.41 0.36 -0.31 -0.69 0.00 0.00 174.62 174.74 3i3u s TYR 74 N 1.43 3.61 -0.11 4.92 2.02 -1.12 -1.49 117.35 126.61 3i3u s TYR 74 Ca 0.05 0.76 0.03 0.00 -0.37 0.00 0.00 57.07 57.54 3i3u s TYR 74 Cb -0.14 -2.13 0.01 0.00 -0.40 0.00 0.00 41.96 39.30 3i3u s TYR 74 CO -0.02 0.57 -0.19 0.08 -1.57 0.00 0.00 175.55 174.43 3i3u s VAL 75 N -1.30 1.74 -0.06 0.71 1.01 -1.22 -1.07 120.40 120.21 3i3u s VAL 75 Ca 0.29 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.50 3i3u s VAL 75 Cb -0.14 -1.55 -0.02 0.00 0.00 0.00 0.00 36.38 34.67 3i3u s VAL 75 CO 0.16 0.49 -0.15 0.68 0.00 0.00 0.00 175.10 176.28 3i3u s VAL 76 N 0.72 3.00 -0.07 2.92 -7.23 -0.34 -0.40 120.40 119.00 3i3u s VAL 76 Ca -0.11 -0.74 -0.03 0.00 -1.81 0.00 0.00 61.98 59.29 3i3u s VAL 76 Cb -0.16 -2.17 0.04 0.00 0.56 0.00 0.00 36.38 34.64 3i3u s VAL 76 CO 0.02 0.58 0.07 -0.72 -0.31 0.00 0.00 175.10 174.75 3i3u s TYR 77 N -0.60 0.07 0.00 2.82 -0.85 -1.23 0.25 117.35 117.82 3i3u s TYR 77 Ca 0.09 0.15 0.00 0.00 -0.52 0.00 0.00 57.07 56.78 3i3u s TYR 77 Cb -0.11 -0.52 0.00 0.00 0.38 0.00 0.00 41.96 41.71 3i3u s TYR 77 CO 0.01 -0.27 0.00 0.25 -1.52 0.00 0.00 175.55 174.02 3i3u n THR 83 N 5.30 -0.46 -0.12 -3.49 -2.24 -1.26 -3.22 114.28 108.80 3i3u n THR 83 Ca -0.04 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.66 3i3u n THR 83 Cb 0.50 -0.09 0.08 0.00 -2.10 0.00 0.00 70.33 68.71 3i3u n THR 83 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 3i3u h THR 84 N 0.00 1.27 -0.68 4.28 1.35 -2.05 -3.24 112.91 113.83 3i3u h THR 84 Ca 0.00 -1.27 0.09 0.00 -0.55 0.00 0.00 66.41 64.68 3i3u h THR 84 Cb 0.00 1.10 -0.07 0.00 -1.73 0.00 0.00 68.15 67.45 3i3u h THR 84 CO 0.00 0.43 0.33 -0.07 -0.25 0.00 0.00 175.52 175.96 3i3u h LEU 85 N 0.75 0.42 -0.42 3.87 3.38 -1.98 0.40 115.31 121.72 3i3u h LEU 85 Ca 0.11 0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 3i3u h LEU 85 Cb 0.68 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.40 3i3u h LEU 85 CO 0.05 0.24 0.18 1.23 0.09 0.00 0.00 178.44 180.23 3i3u h GLY 86 N 0.57 0.67 1.21 0.83 0.00 -1.91 -0.94 103.07 103.50 3i3u h GLY 86 Ca 0.34 -0.36 -0.14 0.00 0.00 0.00 0.00 47.33 47.17 3i3u h GLY 86 CO -0.27 0.34 -0.28 0.50 0.00 0.00 0.00 176.54 176.83 3i3u h LYS 87 N 0.54 0.89 0.06 4.80 1.57 -1.40 -1.10 116.57 121.93 3i3u h LYS 87 Ca 0.14 -0.41 0.02 0.00 -1.87 0.00 0.00 60.65 58.53 3i3u h LYS 87 Cb 0.17 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.44 3i3u h LYS 87 CO -0.01 1.06 -0.15 1.15 -0.57 0.00 0.00 179.45 180.92 3i3u h THR 88 N 0.76 0.64 -0.68 -0.16 2.02 0.05 0.33 112.91 115.87 3i3u h THR 88 Ca 0.09 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.32 3i3u h THR 88 Cb 0.84 0.64 -0.05 0.00 -1.74 0.00 0.00 68.15 67.84 3i3u h THR 88 CO 0.07 0.00 0.38 0.00 0.37 0.00 0.00 175.52 176.35 3i3u h ALA 89 N 0.61 0.91 0.07 6.16 0.00 -1.08 0.06 119.26 126.00 3i3u h ALA 89 Ca 0.03 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3i3u h ALA 89 Cb 0.31 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3i3u h ALA 89 CO -0.11 0.07 -0.07 1.25 0.00 0.00 0.00 179.25 180.39 3i3u h LEU 90 N 0.71 -0.20 -0.59 0.00 5.85 -0.56 -0.96 115.31 119.57 3i3u h LEU 90 Ca 0.30 0.02 0.09 0.00 0.84 0.00 0.00 57.88 59.13 3i3u h LEU 90 Cb 0.18 0.07 -0.07 0.00 0.37 0.00 0.00 40.66 41.21 3i3u h LEU 90 CO -0.18 -0.12 0.23 0.25 -0.34 0.00 0.00 178.44 178.29 3i3u h LEU 91 N -0.16 0.25 0.04 2.25 5.85 0.42 -0.25 115.31 123.71 3i3u h LEU 91 Ca 0.01 0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.82 3i3u h LEU 91 Cb 0.16 0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.19 3i3u h LEU 91 CO -0.03 0.15 -0.29 0.58 -0.34 0.00 0.00 178.44 178.52 3i3u h VAL 92 N 0.42 0.37 0.08 1.05 2.07 -0.39 -1.14 116.25 118.71 3i3u h VAL 92 Ca 0.29 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.84 3i3u h VAL 92 Cb 0.34 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 30.43 3i3u h VAL 92 CO -0.28 0.00 -0.36 -0.07 0.02 0.00 0.00 177.57 176.88 3i3u h LEU 93 N -0.46 -1.07 -1.39 2.57 3.38 -0.20 -1.81 115.31 116.34 3i3u h LEU 93 Ca 0.05 0.13 0.01 0.00 0.09 0.00 0.00 57.88 58.15 3i3u h LEU 93 Cb 0.52 0.41 -0.03 0.00 0.09 0.00 0.00 40.66 41.65 3i3u h LEU 93 CO -0.22 -0.44 0.41 -0.07 0.09 0.00 0.00 178.44 178.22 3i3u h LEU 94 N -0.57 0.71 -0.63 1.67 3.38 -0.93 -2.01 115.31 116.93 3i3u h LEU 94 Ca 0.04 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.87 3i3u h LEU 94 Cb 0.62 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 3i3u h LEU 94 CO -0.24 0.51 -0.25 0.28 0.09 0.00 0.00 178.44 178.84 3i3u h SER 95 N 0.84 0.83 0.49 -0.43 0.02 -0.99 -2.58 113.55 111.73 3i3u h SER 95 Ca 0.23 -0.31 -0.03 0.00 -0.84 0.00 0.00 61.79 60.84 3i3u h SER 95 Cb -0.10 -0.23 -0.00 0.00 0.14 0.00 0.00 62.40 62.21 3i3u h SER 95 CO -0.05 1.04 -0.13 0.00 -1.14 0.00 0.00 176.83 176.55 3i3u h ALA 96 N 1.02 1.21 0.00 3.77 0.00 -0.65 -3.46 119.26 121.15 3i3u h ALA 96 Ca 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3i3u h ALA 96 Cb 0.78 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.54 3i3u h ALA 96 CO 0.06 0.17 0.00 0.41 0.00 0.00 0.00 179.25 179.89 3i3u n GLY 97 N -0.50 0.92 3.83 0.00 0.00 -0.95 -5.11 105.19 103.39 3i3u n GLY 97 Ca -0.01 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 3i3u n GLY 97 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3i3u s PHE 98 N -2.00 2.98 -0.57 1.61 0.08 -0.85 -4.99 117.98 114.24 3i3u s PHE 98 Ca 0.00 1.09 -0.10 0.00 0.12 0.00 0.00 56.93 58.03 3i3u s PHE 98 Cb 0.00 -3.14 0.14 0.00 -0.57 0.00 0.00 43.02 39.46 3i3u s PHE 98 CO 0.00 -1.61 0.46 -2.00 -0.10 0.00 0.00 175.22 171.97 3i3u s GLU 99 N -5.25 2.77 0.31 0.44 2.12 -1.26 -4.29 118.70 113.55 3i3u s GLU 99 Ca 0.60 -1.99 0.11 0.00 0.36 0.00 0.00 54.97 54.05 3i3u s GLU 99 Cb -0.13 -4.05 -0.06 0.00 0.26 0.00 0.00 34.13 30.15 3i3u s GLU 99 CO 0.53 -1.23 -0.15 0.00 -0.54 0.00 0.00 175.26 173.87 3i3u s ALA 100 N 0.99 2.86 0.13 6.30 0.00 -1.26 -2.77 121.76 128.00 3i3u s ALA 100 Ca 0.09 -1.97 -0.06 0.00 0.00 0.00 0.00 51.96 50.03 3i3u s ALA 100 Cb -0.23 -0.19 -0.02 0.00 0.00 0.00 0.00 23.12 22.68 3i3u s ALA 100 CO -0.02 0.19 0.17 0.71 0.00 0.00 0.00 175.76 176.81 3i3u s TYR 101 N -2.55 0.49 -0.10 0.00 2.02 -0.23 -4.97 117.35 112.01 3i3u s TYR 101 Ca 0.31 -0.89 -0.04 0.00 -0.37 0.00 0.00 57.07 56.08 3i3u s TYR 101 Cb -0.02 -0.21 -0.04 0.00 -0.40 0.00 0.00 41.96 41.29 3i3u s TYR 101 CO 0.16 -0.59 0.06 -2.00 -1.57 0.00 0.00 175.55 171.61 3i3u s GLU 102 N -3.96 3.21 -0.14 -0.62 2.12 0.47 -1.20 118.70 118.58 3i3u s GLU 102 Ca 0.15 -0.29 -0.29 0.00 0.36 0.00 0.00 54.97 54.91 3i3u s GLU 102 Cb 0.05 -2.98 -0.05 0.00 0.26 0.00 0.00 34.13 31.42 3i3u s GLU 102 CO -0.03 0.72 1.79 -1.17 -0.54 0.00 0.00 175.26 176.04 3i3u s LEU 103 N -0.91 3.99 0.00 2.70 2.96 0.14 -1.35 118.68 126.22 3i3u s LEU 103 Ca 0.14 1.97 0.00 0.00 -0.22 0.00 0.00 54.13 56.01 3i3u s LEU 103 Cb -0.12 -3.53 0.00 0.00 0.50 0.00 0.00 46.19 43.05 3i3u s LEU 103 CO 0.03 -1.29 0.49 0.00 -1.32 0.00 0.00 176.35 174.26