#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i7m h LYS 3 N 0.00 0.47 -0.68 -0.78 1.57 -1.99 -0.55 116.57 114.61 3i7m h LYS 3 Ca 0.00 -0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 58.69 3i7m h LYS 3 Cb 0.00 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.18 3i7m h LYS 3 CO 0.00 0.31 0.19 -0.07 -0.57 0.00 0.00 179.45 179.32 3i7m h LEU 4 N 0.48 1.01 -1.08 2.94 3.38 -2.00 -1.79 115.31 118.26 3i7m h LEU 4 Ca 0.36 -0.22 -0.07 0.00 0.09 0.00 0.00 57.88 58.04 3i7m h LEU 4 Cb 0.47 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3i7m h LEU 4 CO -0.33 0.96 -0.11 -0.33 0.09 0.00 0.00 178.44 178.72 3i7m h GLU 5 N 1.01 0.52 -0.75 1.13 5.08 -1.85 -0.46 114.58 119.26 3i7m h GLU 5 Ca 0.22 -0.15 0.02 0.00 -1.00 0.00 0.00 59.36 58.44 3i7m h GLU 5 Cb 0.33 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.48 3i7m h GLU 5 CO -0.00 0.63 0.49 1.96 -1.00 0.00 0.00 179.01 181.09 3i7m h GLN 6 N 0.49 0.95 -0.35 2.33 4.20 -0.77 0.32 115.11 122.28 3i7m h GLN 6 Ca 0.09 -0.06 -0.12 0.00 0.06 0.00 0.00 58.65 58.62 3i7m h GLN 6 Cb 0.49 -0.21 -0.01 0.00 0.30 0.00 0.00 27.48 28.04 3i7m h GLN 6 CO 0.03 0.63 -0.27 0.82 -0.67 0.00 0.00 178.83 179.37 3i7m h ILE 7 N 0.98 1.28 -0.30 2.54 2.04 -0.91 -1.46 117.51 121.68 3i7m h ILE 7 Ca 0.28 -1.39 0.02 0.00 1.00 0.00 0.00 64.86 64.77 3i7m h ILE 7 Cb -0.07 1.30 -0.02 0.00 -0.74 0.00 0.00 36.82 37.28 3i7m h ILE 7 CO -0.08 0.46 0.16 1.56 0.00 0.00 0.00 178.15 180.25 3i7m h GLN 8 N 0.62 0.33 -0.67 2.37 4.20 -0.76 -0.25 115.11 120.94 3i7m h GLN 8 Ca 0.08 -0.02 -0.06 0.00 0.06 0.00 0.00 58.65 58.71 3i7m h GLN 8 Cb 0.78 -0.07 -0.03 0.00 0.30 0.00 0.00 27.48 28.46 3i7m h GLN 8 CO 0.06 0.22 0.17 1.96 -0.67 0.00 0.00 178.83 180.57 3i7m h GLN 9 N 0.34 1.06 -0.44 1.46 4.20 -0.75 -0.52 115.11 120.46 3i7m h GLN 9 Ca 0.12 -0.24 -0.00 0.00 0.06 0.00 0.00 58.65 58.59 3i7m h GLN 9 Cb 0.02 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.63 3i7m h GLN 9 CO -0.07 0.93 0.27 2.35 -0.67 0.00 0.00 178.83 181.64 3i7m h TRP 10 N 1.01 0.58 -0.22 2.96 7.01 -0.96 0.16 115.95 126.49 3i7m h TRP 10 Ca 0.21 0.00 0.03 0.00 2.11 0.00 0.00 58.89 61.24 3i7m h TRP 10 Cb 0.34 -0.19 -0.03 0.00 -2.10 0.00 0.00 29.16 27.19 3i7m h TRP 10 CO 0.03 0.40 0.06 1.15 -2.79 0.00 0.00 178.44 177.29 3i7m h THR 11 N 0.58 0.92 -0.61 2.65 2.02 -0.46 -1.42 112.91 116.60 3i7m h THR 11 Ca 0.16 -0.05 -0.05 0.00 0.77 0.00 0.00 66.41 67.24 3i7m h THR 11 Cb -0.01 0.75 -0.03 0.00 -1.74 0.00 0.00 68.15 67.13 3i7m h THR 11 CO -0.03 0.03 0.19 0.00 0.37 0.00 0.00 175.52 176.08 3i7m h ALA 12 N 1.15 0.79 0.00 6.16 0.00 -0.78 -1.68 119.26 124.91 3i7m h ALA 12 Ca 0.10 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3i7m h ALA 12 Cb 0.08 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 3i7m h ALA 12 CO -0.12 0.46 -0.10 1.96 0.00 0.00 0.00 179.25 181.46 3i7m h GLN 13 N 0.86 0.00 -0.42 0.00 4.20 -0.41 -1.22 115.11 118.13 3i7m h GLN 13 Ca 0.20 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.91 3i7m h GLN 13 Cb 0.29 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.07 3i7m h GLN 13 CO -0.01 0.10 0.00 0.72 -0.67 0.00 0.00 178.83 178.97 3i7m n HIS 14 N -3.95 0.55 -3.75 2.96 8.25 -0.56 -4.94 115.22 113.78 3i7m n HIS 14 Ca -0.02 -0.27 -0.28 0.00 -0.26 0.00 0.00 57.72 56.88 3i7m n HIS 14 Cb 0.19 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.34 3i7m n HIS 14 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 3i7m n HIS 15 N 1.08 -2.40 -3.30 4.41 -0.00 -0.46 -4.96 115.22 109.59 3i7m n HIS 15 Ca 0.18 0.88 -0.39 0.00 0.46 0.00 0.00 57.72 58.86 3i7m n HIS 15 Cb 0.49 -4.21 -0.06 0.00 -0.12 0.00 0.00 29.99 26.09 3i7m n HIS 15 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3i7m s ALA 16 N -3.27 3.59 -0.10 1.57 0.00 -0.66 -4.58 121.76 118.31 3i7m s ALA 16 Ca 0.61 -0.00 0.30 0.00 0.00 0.00 0.00 51.96 52.87 3i7m s ALA 16 Cb -0.30 -2.61 1.32 0.00 0.00 0.00 0.00 23.12 21.53 3i7m s ALA 16 CO 0.76 0.38 1.88 0.77 0.00 0.00 0.00 175.76 179.55 3i7m h SER 17 N 4.72 0.00 -3.44 0.00 0.02 -0.81 -3.42 113.55 110.61 3i7m h SER 17 Ca -0.49 0.00 -0.54 0.00 -0.84 0.00 0.00 61.79 59.92 3i7m h SER 17 Cb 1.21 0.00 -0.33 0.00 0.14 0.00 0.00 62.40 63.42 3i7m h SER 17 CO 0.64 0.00 -0.82 -0.89 -1.14 0.00 0.00 176.83 174.62 3i7m s THR 19 N -3.57 1.27 -0.34 -2.27 2.01 0.57 -4.42 115.64 108.90 3i7m s THR 19 Ca 0.01 -0.56 -0.06 0.00 0.31 0.00 0.00 61.69 61.39 3i7m s THR 19 Cb 0.09 -1.14 0.04 0.00 0.01 0.00 0.00 72.50 71.50 3i7m s THR 19 CO 0.42 0.38 0.10 -0.47 -0.69 0.00 0.00 174.62 174.37 3i7m s TYR 20 N 0.57 3.27 -0.21 4.92 5.04 0.27 -0.69 117.35 130.53 3i7m s TYR 20 Ca -0.14 -1.53 -0.12 0.00 -2.44 0.00 0.00 57.07 52.84 3i7m s TYR 20 Cb -0.16 -2.31 -0.05 0.00 0.35 0.00 0.00 41.96 39.79 3i7m s TYR 20 CO 0.04 -0.75 0.21 -0.51 -1.34 0.00 0.00 175.55 173.20 3i7m s LEU 21 N 1.37 4.17 0.00 6.97 1.43 0.16 -4.02 118.68 128.76 3i7m s LEU 21 Ca -0.02 0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.35 3i7m s LEU 21 Cb -0.20 -2.20 0.00 0.00 0.03 0.00 0.00 46.19 43.82 3i7m s LEU 21 CO 0.02 0.09 0.00 -1.54 0.23 0.00 0.00 176.35 175.15 3i7m n SER 22 N 3.96 1.37 -4.66 2.29 3.41 -1.26 -0.82 113.62 117.91 3i7m n SER 22 Ca -0.14 -0.23 -0.43 0.00 -0.26 0.00 0.00 58.87 57.82 3i7m n SER 22 Cb 0.52 0.73 -0.02 0.00 -0.26 0.00 0.00 64.21 65.18 3i7m n SER 22 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3i7m s ASN 23 N -1.00 6.89 0.49 4.04 3.84 -1.26 -4.90 114.94 123.03 3i7m s ASN 23 Ca 0.00 1.67 0.16 0.00 0.21 0.00 0.00 52.86 54.90 3i7m s ASN 23 Cb 0.00 -2.54 1.18 0.00 -0.55 0.00 0.00 41.25 39.35 3i7m s ASN 23 CO 0.00 -0.82 2.06 -0.65 -2.79 0.00 0.00 177.10 174.90 3i7m h PRO 24 N 8.45 0.17 -0.56 0.43 0.11 -1.93 -0.20 132.00 138.48 3i7m h PRO 24 Ca -0.27 -0.01 -0.07 0.00 0.11 0.00 0.00 66.00 65.76 3i7m h PRO 24 Cb 1.11 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 3i7m h PRO 24 CO 0.98 0.11 0.06 0.87 -0.21 0.00 0.00 178.00 179.82 3i7m h LYS 25 N 0.18 0.90 -0.32 1.05 1.79 -1.90 -0.26 116.57 118.01 3i7m h LYS 25 Ca 0.15 -0.23 -0.08 0.00 -2.18 0.00 0.00 60.65 58.31 3i7m h LYS 25 Cb 0.36 -0.11 -0.01 0.00 -1.58 0.00 0.00 32.23 30.88 3i7m h LYS 25 CO -0.02 0.86 -0.11 1.15 -1.08 0.00 0.00 179.45 180.24 3i7m h THR 26 N 0.85 1.29 -0.80 -0.16 2.02 -1.47 -1.11 112.91 113.53 3i7m h THR 26 Ca 0.17 -1.18 -0.03 0.00 0.77 0.00 0.00 66.41 66.14 3i7m h THR 26 Cb 0.41 1.39 -0.04 0.00 -1.74 0.00 0.00 68.15 68.18 3i7m h THR 26 CO 0.01 0.38 0.39 0.40 0.37 0.00 0.00 175.52 177.07 3i7m h ILE 27 N 0.40 1.25 -0.41 3.11 2.04 -1.11 -1.31 117.51 121.49 3i7m h ILE 27 Ca 0.08 -0.70 -0.04 0.00 1.00 0.00 0.00 64.86 65.20 3i7m h ILE 27 Cb 0.62 0.22 -0.02 0.00 -0.74 0.00 0.00 36.82 36.90 3i7m h ILE 27 CO 0.04 0.30 0.10 -0.08 0.00 0.00 0.00 178.15 178.50 3i7m h GLU 28 N 1.14 0.66 -0.87 2.37 4.81 -0.97 0.02 114.58 121.74 3i7m h GLU 28 Ca 0.28 -0.16 0.06 0.00 -0.13 0.00 0.00 59.36 59.41 3i7m h GLU 28 Cb 0.11 -0.08 -0.05 0.00 0.63 0.00 0.00 28.75 29.35 3i7m h GLU 28 CO -0.04 0.68 0.57 -0.92 -0.73 0.00 0.00 179.01 178.57 3i7m h TYR 29 N 0.52 0.99 0.00 0.92 5.03 -0.65 0.43 116.97 124.21 3i7m h TYR 29 Ca 0.13 0.03 -0.10 0.00 2.58 0.00 0.00 58.73 61.36 3i7m h TYR 29 Cb 0.32 -0.33 -0.02 0.00 1.55 0.00 0.00 36.73 38.25 3i7m h TYR 29 CO 0.02 0.53 -1.01 -0.07 -1.32 0.00 0.00 178.16 176.30 3i7m h LEU 30 N 0.99 0.00 0.00 2.82 3.38 -0.87 -3.41 115.31 118.22 3i7m h LEU 30 Ca 0.37 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.34 3i7m h LEU 30 Cb 0.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.93 3i7m h LEU 30 CO -0.13 0.39 -0.48 0.35 0.09 0.00 0.00 178.44 178.66 3i7m n THR 31 N -2.93 0.00 -0.96 0.22 -2.24 -0.04 -4.98 114.28 103.34 3i7m n THR 31 Ca -0.04 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.65 3i7m n THR 31 Cb 0.73 0.51 0.00 0.00 -2.10 0.00 0.00 70.33 69.46 3i7m n THR 31 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i7m n GLY 32 N 1.38 1.07 3.60 3.38 0.00 0.15 -4.85 105.19 109.91 3i7m n GLY 32 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3i7m n GLY 32 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3i7m s PHE 33 N -3.96 3.11 -0.15 1.61 5.36 -1.26 -4.96 117.98 117.73 3i7m s PHE 33 Ca 0.00 0.69 -0.09 0.00 -0.96 0.00 0.00 56.93 56.57 3i7m s PHE 33 Cb 0.00 -3.48 -0.04 0.00 -0.34 0.00 0.00 43.02 39.15 3i7m s PHE 33 CO 0.00 -0.75 0.15 0.20 -1.46 0.00 0.00 175.22 173.36 3i7m s GLY 34 N 1.82 2.12 0.30 13.12 0.00 -1.26 -3.26 107.32 120.16 3i7m s GLY 34 Ca 0.34 -0.64 -0.18 0.00 0.00 0.00 0.00 44.72 44.24 3i7m s GLY 34 CO 0.17 -0.11 0.69 -1.35 0.00 0.00 0.00 173.10 172.50 3i7m s SER 35 N -0.37 -0.13 0.35 1.64 1.04 -1.26 -5.07 113.70 109.88 3i7m s SER 35 Ca 0.12 -0.81 0.09 0.00 0.48 0.00 0.00 55.95 55.84 3i7m s SER 35 Cb -0.12 0.73 -0.07 0.00 0.10 0.00 0.00 66.02 66.67 3i7m s SER 35 CO 0.02 -1.39 -0.08 1.51 0.98 0.00 0.00 173.24 174.28 3i7m s ASP 36 N -2.98 3.67 0.24 7.02 -4.77 -1.26 -4.70 116.67 113.89 3i7m s ASP 36 Ca 0.14 -1.22 -0.31 0.00 -3.30 0.00 0.00 52.55 47.86 3i7m s ASP 36 Cb -0.05 -0.34 -0.13 0.00 -1.09 0.00 0.00 42.92 41.31 3i7m s ASP 36 CO 0.09 -0.25 1.50 -2.65 0.70 0.00 0.00 175.17 174.56 3i7m n PRO 37 N -0.80 2.26 -4.35 2.11 -0.02 -1.26 -4.98 135.00 127.95 3i7m n PRO 37 Ca -0.05 0.81 -0.20 0.00 -2.02 0.00 0.00 63.50 62.04 3i7m n PRO 37 Cb 0.64 -2.52 -0.10 0.00 -0.02 0.00 0.00 33.50 31.49 3i7m n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3i7m s ILE 38 N 0.20 1.82 0.25 4.25 -4.36 -1.26 -5.03 121.20 117.07 3i7m s ILE 38 Ca 0.69 -2.17 0.04 0.00 -0.26 0.00 0.00 60.65 58.95 3i7m s ILE 38 Cb -0.61 -2.02 -0.01 0.00 1.25 0.00 0.00 42.46 41.07 3i7m s ILE 38 CO 0.46 -0.52 1.61 -0.33 0.24 0.00 0.00 174.94 176.40 3i7m h GLU 39 N 2.67 0.30 0.00 0.37 5.08 -2.06 -3.46 114.58 117.48 3i7m h GLU 39 Ca -0.39 -0.17 -0.35 0.00 -1.00 0.00 0.00 59.36 57.45 3i7m h GLU 39 Cb 1.22 0.01 0.15 0.00 0.50 0.00 0.00 28.75 30.64 3i7m h GLU 39 CO 0.60 0.74 0.26 0.54 -1.00 0.00 0.00 179.01 180.14 3i7m n ARG 40 N -3.95 -1.74 -3.88 2.33 1.74 -1.26 -5.02 116.66 104.88 3i7m n ARG 40 Ca -0.02 -1.62 -0.35 0.00 -0.77 0.00 0.00 57.85 55.08 3i7m n ARG 40 Cb 0.55 -1.23 -0.14 0.00 -1.02 0.00 0.00 32.46 30.63 3i7m n ARG 40 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3i7m s VAL 41 N -3.14 3.43 -0.11 1.55 1.01 -1.26 -5.07 120.40 116.80 3i7m s VAL 41 Ca 0.62 -0.62 0.02 0.00 0.00 0.00 0.00 61.98 61.99 3i7m s VAL 41 Cb -0.03 -2.64 0.02 0.00 0.00 0.00 0.00 36.38 33.73 3i7m s VAL 41 CO 0.45 0.31 -0.15 -0.22 0.00 0.00 0.00 175.10 175.48 3i7m s LEU 42 N 1.46 1.73 0.05 3.92 2.96 -1.26 -3.63 118.68 123.91 3i7m s LEU 42 Ca 0.04 -0.44 -0.07 0.00 -0.22 0.00 0.00 54.13 53.44 3i7m s LEU 42 Cb -0.15 -1.11 -0.01 0.00 0.50 0.00 0.00 46.19 45.42 3i7m s LEU 42 CO -0.02 0.01 0.15 0.00 -1.32 0.00 0.00 176.35 175.16 3i7m s ALA 43 N 1.05 -0.17 -0.16 5.97 0.00 0.31 -4.66 121.76 124.09 3i7m s ALA 43 Ca -0.05 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.40 3i7m s ALA 43 Cb -0.15 0.32 0.03 0.00 0.00 0.00 0.00 23.12 23.33 3i7m s ALA 43 CO -0.03 -0.38 -0.09 -1.17 0.00 0.00 0.00 175.76 174.09 3i7m s LEU 44 N -2.34 1.70 -0.20 0.00 0.20 0.00 -0.65 118.68 117.40 3i7m s LEU 44 Ca -0.02 -0.60 -0.05 0.00 0.69 0.00 0.00 54.13 54.15 3i7m s LEU 44 Cb 0.01 -1.04 -0.03 0.00 -0.43 0.00 0.00 46.19 44.70 3i7m s LEU 44 CO -0.06 -0.13 0.01 -0.69 -0.29 0.00 0.00 176.35 175.19 3i7m s VAL 45 N 1.56 4.10 -0.04 1.68 1.01 -0.02 -0.66 120.40 128.03 3i7m s VAL 45 Ca 0.02 -0.26 0.07 0.00 0.00 0.00 0.00 61.98 61.81 3i7m s VAL 45 Cb -0.14 -2.85 -0.02 0.00 0.00 0.00 0.00 36.38 33.37 3i7m s VAL 45 CO -0.09 0.43 -0.25 -0.69 0.00 0.00 0.00 175.10 174.50 3i7m s VAL 46 N 0.89 2.04 0.28 2.92 1.01 0.13 -1.91 120.40 125.75 3i7m s VAL 46 Ca 0.01 -1.08 0.10 0.00 0.00 0.00 0.00 61.98 61.01 3i7m s VAL 46 Cb -0.14 -1.71 -0.05 0.00 0.00 0.00 0.00 36.38 34.49 3i7m s VAL 46 CO 0.02 0.57 -0.04 -0.36 0.00 0.00 0.00 175.10 175.29 3i7m s PHE 47 N -0.40 2.59 -0.13 5.22 0.08 -1.26 -0.31 117.98 123.78 3i7m s PHE 47 Ca 0.04 -0.27 0.24 0.00 0.12 0.00 0.00 56.93 57.06 3i7m s PHE 47 Cb -0.12 -1.18 0.67 0.00 -0.57 0.00 0.00 43.02 41.82 3i7m s PHE 47 CO 0.01 0.63 1.72 -1.00 -0.10 0.00 0.00 175.22 176.48 3i7m h PRO 48 N 1.96 0.00 0.00 0.24 0.13 -1.81 -3.37 132.00 129.15 3i7m h PRO 48 Ca -0.43 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.67 3i7m h PRO 48 Cb 1.25 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.33 3i7m h PRO 48 CO 0.61 0.15 -0.49 -0.40 -0.23 0.00 0.00 178.00 177.63 3i7m n ASP 49 N -3.19 0.10 -3.66 1.44 5.75 -1.26 -4.74 116.55 110.99 3i7m n ASP 49 Ca 0.02 -1.86 -0.06 0.00 -0.01 0.00 0.00 54.79 52.88 3i7m n ASP 49 Cb 0.49 -0.17 -0.01 0.00 -1.03 0.00 0.00 41.12 40.40 3i7m n ASP 49 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3i7m s GLN 50 N 0.00 1.64 0.52 0.11 -2.07 -1.26 -5.16 119.66 113.44 3i7m s GLN 50 Ca 0.04 -0.94 -0.21 0.00 -1.82 0.00 0.00 55.36 52.43 3i7m s GLN 50 Cb 0.05 0.53 -0.06 0.00 -1.09 0.00 0.00 33.01 32.45 3i7m s GLN 50 CO -0.02 -0.75 1.17 -0.51 -1.32 0.00 0.00 175.29 173.86 3i7m s ASP 51 N -2.98 5.76 0.91 12.60 1.01 -1.26 -4.21 116.67 128.51 3i7m s ASP 51 Ca 0.13 2.31 -0.14 0.00 0.71 0.00 0.00 52.55 55.56 3i7m s ASP 51 Cb -0.04 -2.60 0.18 0.00 1.01 0.00 0.00 42.92 41.47 3i7m s ASP 51 CO 0.06 -1.20 1.27 -2.16 0.21 0.00 0.00 175.17 173.35 3i7m s PRO 52 N -3.04 0.92 0.08 8.23 0.04 -1.26 -4.68 135.00 135.30 3i7m s PRO 52 Ca 0.70 -0.43 -0.10 0.00 0.04 0.00 0.00 61.00 61.21 3i7m s PRO 52 Cb -0.28 -1.92 0.01 0.00 0.04 0.00 0.00 34.50 32.35 3i7m s PRO 52 CO 0.33 -2.20 0.23 -0.59 0.04 0.00 0.00 177.00 174.80 3i7m s PHE 53 N -3.76 0.07 -0.03 0.56 -0.12 -0.80 -4.21 117.98 109.69 3i7m s PHE 53 Ca 0.72 -0.44 0.00 0.00 -0.05 0.00 0.00 56.93 57.16 3i7m s PHE 53 Cb -0.05 0.00 -0.03 0.00 -0.63 0.00 0.00 43.02 42.31 3i7m s PHE 53 CO 0.51 -0.55 -0.00 0.42 -0.05 0.00 0.00 175.22 175.55 3i7m s ILE 54 N -3.61 4.17 -0.10 -4.49 1.01 -0.49 -0.84 121.20 116.86 3i7m s ILE 54 Ca 0.03 -0.48 0.03 0.00 0.00 0.00 0.00 60.65 60.23 3i7m s ILE 54 Cb 0.03 -2.82 0.01 0.00 0.01 0.00 0.00 42.46 39.69 3i7m s ILE 54 CO -0.10 0.47 -0.20 0.12 0.00 0.00 0.00 174.94 175.23 3i7m s PHE 55 N -1.00 2.20 0.16 3.97 5.36 0.18 -0.80 117.98 128.04 3i7m s PHE 55 Ca 0.17 -0.92 -0.13 0.00 -0.96 0.00 0.00 56.93 55.09 3i7m s PHE 55 Cb -0.11 -1.51 0.01 0.00 -0.34 0.00 0.00 43.02 41.07 3i7m s PHE 55 CO 0.07 -0.41 0.38 0.00 -1.46 0.00 0.00 175.22 173.80 3i7m s ALA 56 N 0.55 -0.51 0.44 11.12 0.00 -0.30 -0.53 121.76 132.53 3i7m s ALA 56 Ca -0.15 -0.49 -0.26 0.00 0.00 0.00 0.00 51.96 51.07 3i7m s ALA 56 Cb -0.17 0.79 -0.09 0.00 0.00 0.00 0.00 23.12 23.65 3i7m s ALA 56 CO 0.05 -0.69 1.39 -2.30 0.00 0.00 0.00 175.76 174.22 3i7m n PRO 57 N -0.24 2.19 -0.33 0.00 -0.02 -1.24 -1.71 135.00 133.66 3i7m n PRO 57 Ca -0.11 0.78 0.17 0.00 -2.02 0.00 0.00 63.50 62.33 3i7m n PRO 57 Cb 0.63 -2.56 0.41 0.00 -0.02 0.00 0.00 33.50 31.96 3i7m n PRO 57 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i7m h ALA 58 N 2.28 1.93 0.00 3.55 0.00 -1.34 -0.12 119.26 125.55 3i7m h ALA 58 Ca -0.50 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.48 3i7m h ALA 58 Cb 1.27 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.03 3i7m h ALA 58 CO 0.61 -0.31 0.00 -0.07 0.00 0.00 0.00 179.25 179.48 3i7m h LEU 59 N 0.58 0.00 0.00 0.00 3.38 -1.89 -2.75 115.31 114.63 3i7m h LEU 59 Ca 0.58 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.55 3i7m h LEU 59 Cb 1.15 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.90 3i7m h LEU 59 CO -0.34 0.00 -0.50 -0.62 0.09 0.00 0.00 178.44 177.07 3i7m n GLU 60 N -2.40 0.27 -0.25 1.13 1.02 -0.07 -4.37 120.64 115.97 3i7m n GLU 60 Ca 0.04 0.10 0.02 0.00 -0.02 0.00 0.00 57.16 57.30 3i7m n GLU 60 Cb 0.37 -1.70 0.15 0.00 -0.02 0.00 0.00 31.44 30.23 3i7m n GLU 60 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3i7m h VAL 61 N 0.00 0.84 0.37 2.62 2.07 -1.42 -2.06 116.25 118.66 3i7m h VAL 61 Ca 0.00 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.31 3i7m h VAL 61 Cb 0.73 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 3i7m h VAL 61 CO 0.00 0.11 -0.35 -0.08 0.02 0.00 0.00 177.57 177.28 3i7m h GLU 62 N 0.61 -0.71 -0.24 1.57 4.81 -1.78 0.36 114.58 119.21 3i7m h GLU 62 Ca 0.36 0.05 -0.06 0.00 -0.13 0.00 0.00 59.36 59.59 3i7m h GLU 62 Cb 0.40 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.92 3i7m h GLU 62 CO -0.28 -0.47 -0.10 0.28 -0.73 0.00 0.00 179.01 177.71 3i7m h VAL 63 N -0.73 1.20 -0.18 0.32 2.07 -1.80 -1.27 116.25 115.86 3i7m h VAL 63 Ca -0.03 -0.85 -0.00 0.00 0.82 0.00 0.00 66.70 66.64 3i7m h VAL 63 Cb 0.65 1.13 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 3i7m h VAL 63 CO -0.05 0.28 0.10 0.40 0.02 0.00 0.00 177.57 178.31 3i7m h ILE 64 N 0.36 1.09 -0.02 4.57 2.04 -1.07 -2.80 117.51 121.67 3i7m h ILE 64 Ca 0.07 -0.25 -0.05 0.00 1.00 0.00 0.00 64.86 65.63 3i7m h ILE 64 Cb 0.40 0.94 -0.01 0.00 -0.74 0.00 0.00 36.82 37.41 3i7m h ILE 64 CO 0.02 0.09 -0.23 0.11 0.00 0.00 0.00 178.15 178.14 3i7m h LYS 65 N 0.19 0.03 0.00 2.37 1.57 -0.58 -2.41 116.57 117.74 3i7m h LYS 65 Ca 0.06 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3i7m h LYS 65 Cb 0.06 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.36 3i7m h LYS 65 CO -0.01 0.27 0.00 0.39 -0.57 0.00 0.00 179.45 179.53 3i7m n GLU 66 N -4.25 0.04 0.01 3.15 1.02 -0.51 -2.08 120.64 118.02 3i7m n GLU 66 Ca -0.02 0.27 0.10 0.00 -0.02 0.00 0.00 57.16 57.49 3i7m n GLU 66 Cb 0.30 -1.50 0.44 0.00 -0.02 0.00 0.00 31.44 30.66 3i7m n GLU 66 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 3i7m n THR 67 N -1.44 0.59 -2.68 2.62 -2.24 -0.91 -4.91 114.28 105.31 3i7m n THR 67 Ca 0.03 0.13 -0.08 0.00 -2.27 0.00 0.00 64.05 61.87 3i7m n THR 67 Cb 0.12 -0.80 0.04 0.00 -2.10 0.00 0.00 70.33 67.60 3i7m n THR 67 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i7m n GLY 68 N 0.63 0.04 3.70 3.38 0.00 -0.88 -4.99 105.19 107.06 3i7m n GLY 68 Ca 0.05 -0.18 -0.38 0.00 0.00 0.00 0.00 46.02 45.51 3i7m n GLY 68 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3i7m s TRP 69 N -3.18 3.46 -2.49 1.61 -0.11 -1.26 -4.98 118.94 111.99 3i7m s TRP 69 Ca 0.01 0.86 0.25 0.00 1.22 0.00 0.00 56.10 58.44 3i7m s TRP 69 Cb -0.00 -2.61 0.79 0.00 -1.50 0.00 0.00 33.47 30.14 3i7m s TRP 69 CO 0.36 0.05 1.59 1.04 -4.62 0.00 0.00 176.95 175.37 3i7m n GLN 70 N 4.14 1.84 -4.68 5.86 6.02 -1.26 -4.92 117.38 124.39 3i7m n GLN 70 Ca -0.06 -1.24 -0.30 0.00 -0.01 0.00 0.00 57.00 55.39 3i7m n GLN 70 Cb 0.51 -1.45 -0.09 0.00 1.02 0.00 0.00 30.24 30.23 3i7m n GLN 70 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 177.06 175.99 3i7m s PHE 71 N -1.89 2.17 0.54 1.08 0.08 -1.26 -5.10 117.98 113.60 3i7m s PHE 71 Ca 0.35 -0.83 -0.22 0.00 0.12 0.00 0.00 56.93 56.35 3i7m s PHE 71 Cb 0.20 -1.67 -0.05 0.00 -0.57 0.00 0.00 43.02 40.93 3i7m s PHE 71 CO 0.30 0.31 1.34 -2.30 -0.10 0.00 0.00 175.22 174.77 3i7m n PRO 72 N -1.10 1.67 -3.98 0.24 -0.02 -1.26 -4.88 135.00 125.67 3i7m n PRO 72 Ca -0.12 0.62 -0.29 0.00 -2.02 0.00 0.00 63.50 61.68 3i7m n PRO 72 Cb 0.67 -2.55 -0.16 0.00 -0.02 0.00 0.00 33.50 31.43 3i7m n PRO 72 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3i7m s VAL 73 N -1.29 1.44 -0.20 -1.45 1.01 -1.26 -1.39 120.40 117.26 3i7m s VAL 73 Ca 0.71 -0.63 -0.04 0.00 0.00 0.00 0.00 61.98 62.02 3i7m s VAL 73 Cb -0.42 -1.42 -0.02 0.00 0.00 0.00 0.00 36.38 34.52 3i7m s VAL 73 CO 0.50 0.36 -0.03 -0.63 0.00 0.00 0.00 175.10 175.30 3i7m s ILE 74 N 1.53 3.66 0.26 2.22 1.09 0.02 -5.00 121.20 124.98 3i7m s ILE 74 Ca 0.03 -0.41 0.06 0.00 -1.10 0.00 0.00 60.65 59.23 3i7m s ILE 74 Cb -0.14 -2.65 -0.03 0.00 -1.06 0.00 0.00 42.46 38.59 3i7m s ILE 74 CO -0.10 0.43 0.33 -0.83 -0.10 0.00 0.00 174.94 174.67 3i7m s GLY 75 N 1.11 1.35 0.03 6.18 0.00 -1.26 -1.15 107.32 113.58 3i7m s GLY 75 Ca 0.02 -1.34 0.02 0.00 0.00 0.00 0.00 44.72 43.42 3i7m s GLY 75 CO 0.00 -1.34 -0.07 -2.52 0.00 0.00 0.00 173.10 169.17 3i7m s TYR 76 N -2.07 0.59 0.41 1.90 -0.85 -0.69 -4.80 117.35 111.84 3i7m s TYR 76 Ca 0.35 -0.45 -0.03 0.00 -0.52 0.00 0.00 57.07 56.43 3i7m s TYR 76 Cb -0.09 -0.36 -0.04 0.00 0.38 0.00 0.00 41.96 41.86 3i7m s TYR 76 CO 0.28 -0.08 0.67 -0.51 -1.52 0.00 0.00 175.55 174.38 3i7m s LEU 77 N -1.37 3.83 0.59 -3.49 1.43 -1.26 -0.92 118.68 117.49 3i7m s LEU 77 Ca -0.09 0.70 0.35 0.00 -1.03 0.00 0.00 54.13 54.06 3i7m s LEU 77 Cb -0.09 -3.61 1.87 0.00 0.03 0.00 0.00 46.19 44.39 3i7m s LEU 77 CO 0.00 -0.43 2.20 -0.78 0.23 0.00 0.00 176.35 177.58 3i7m h ASP 78 N 0.54 0.00 0.00 2.29 3.58 -2.01 -1.11 116.42 119.72 3i7m h ASP 78 Ca -0.48 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.97 3i7m h ASP 78 Cb 1.21 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.26 3i7m h ASP 78 CO 0.62 0.04 -0.62 0.00 -2.88 0.00 0.00 179.24 176.39 3i7m n HIS 79 N -3.39 0.00 -1.86 0.28 1.44 -1.26 -4.97 115.22 105.45 3i7m n HIS 79 Ca -0.02 0.00 -0.30 0.00 -2.01 0.00 0.00 57.72 55.39 3i7m n HIS 79 Cb 0.16 -0.01 0.04 0.00 0.12 0.00 0.00 29.99 30.30 3i7m n HIS 79 CO 0.00 0.00 0.00 -1.21 -2.81 0.00 0.00 176.34 172.32 3i7m s GLU 80 N -2.64 3.07 -0.53 -1.40 2.02 -0.42 -5.02 118.70 113.78 3i7m s GLU 80 Ca 0.16 0.57 -0.20 0.00 0.02 0.00 0.00 54.97 55.51 3i7m s GLU 80 Cb 0.18 -2.04 0.06 0.00 0.10 0.00 0.00 34.13 32.43 3i7m s GLU 80 CO 0.66 -0.91 0.72 1.21 0.02 0.00 0.00 175.26 176.96 3i7m s ASN 81 N -4.28 6.24 0.36 -0.19 3.84 -1.26 -4.91 114.94 114.74 3i7m s ASN 81 Ca 0.57 -0.85 0.10 0.00 0.21 0.00 0.00 52.86 52.89 3i7m s ASN 81 Cb -0.11 -2.33 0.67 0.00 -0.55 0.00 0.00 41.25 38.93 3i7m s ASN 81 CO 0.53 -1.01 1.82 1.55 -2.79 0.00 0.00 177.10 177.19 3i7m h PRO 82 N 9.11 0.14 -0.41 0.43 0.13 -1.95 -2.97 132.00 136.48 3i7m h PRO 82 Ca -0.27 -0.05 -0.10 0.00 -0.87 0.00 0.00 66.00 64.71 3i7m h PRO 82 Cb 1.09 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.20 3i7m h PRO 82 CO 1.02 0.44 -0.13 -1.49 -0.23 0.00 0.00 178.00 177.60 3i7m h TRP 83 N 0.13 0.92 0.00 1.56 4.06 -1.92 -0.19 115.95 120.50 3i7m h TRP 83 Ca 0.02 -0.21 0.00 0.00 2.06 0.00 0.00 58.89 60.76 3i7m h TRP 83 Cb 0.60 -0.22 0.00 0.00 -1.00 0.00 0.00 29.16 28.55 3i7m h TRP 83 CO 0.01 0.94 0.00 0.00 -3.56 0.00 0.00 178.44 175.83 3i7m n ALA 84 N -2.46 1.64 0.00 1.49 0.00 -1.12 -1.26 120.51 118.79 3i7m n ALA 84 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 3i7m n ALA 84 Cb 0.39 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.84 3i7m n ALA 84 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3i7m n ILE 86 N 0.68 0.00 -0.23 0.00 5.41 -0.08 -0.64 119.36 124.50 3i7m n ILE 86 Ca 0.00 0.00 -0.05 0.00 1.00 0.00 0.00 62.75 63.70 3i7m n ILE 86 Cb 0.11 0.00 0.11 0.00 -0.71 0.00 0.00 39.64 39.15 3i7m n ILE 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3i7m h ALA 87 N 0.00 1.08 -0.93 -1.39 0.00 -1.42 -1.82 119.26 114.77 3i7m h ALA 87 Ca 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.70 3i7m h ALA 87 Cb 0.00 -0.27 -0.05 0.00 0.00 0.00 0.00 17.79 17.47 3i7m h ALA 87 CO 0.00 0.63 0.59 0.22 0.00 0.00 0.00 179.25 180.69 3i7m h ASP 88 N 1.02 1.10 -0.79 0.00 3.58 -1.13 0.21 116.42 120.40 3i7m h ASP 88 Ca 0.23 -0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.64 3i7m h ASP 88 Cb 0.28 -0.28 -0.04 0.00 1.72 0.00 0.00 39.33 41.01 3i7m h ASP 88 CO -0.01 0.82 0.52 1.56 -2.88 0.00 0.00 179.24 179.25 3i7m h GLN 89 N 1.28 1.03 -0.22 0.28 1.08 -1.68 0.54 115.11 117.42 3i7m h GLN 89 Ca 0.34 -0.06 -0.04 0.00 -1.45 0.00 0.00 58.65 57.43 3i7m h GLN 89 Cb -0.10 -0.23 -0.01 0.00 -0.05 0.00 0.00 27.48 27.09 3i7m h GLN 89 CO -0.07 0.68 -0.03 0.28 -0.95 0.00 0.00 178.83 178.75 3i7m h VAL 90 N 1.06 1.27 -0.47 -0.54 2.07 -0.76 -2.99 116.25 115.90 3i7m h VAL 90 Ca 0.29 -0.98 -0.02 0.00 0.82 0.00 0.00 66.70 66.81 3i7m h VAL 90 Cb -0.12 1.47 -0.02 0.00 -1.52 0.00 0.00 31.29 31.10 3i7m h VAL 90 CO -0.07 0.30 0.20 0.11 0.02 0.00 0.00 177.57 178.13 3i7m h LYS 91 N 0.16 0.66 0.00 1.57 1.57 -0.37 -1.58 116.57 118.58 3i7m h LYS 91 Ca 0.06 -0.09 -0.02 0.00 -1.87 0.00 0.00 60.65 58.73 3i7m h LYS 91 Cb 0.47 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.65 3i7m h LYS 91 CO 0.02 0.54 -0.11 1.96 -0.57 0.00 0.00 179.45 181.29 3i7m h GLN 92 N 0.66 0.00 -0.60 3.15 4.20 -0.86 -1.48 115.11 120.18 3i7m h GLN 92 Ca 0.16 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.87 3i7m h GLN 92 Cb 0.12 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.90 3i7m h GLN 92 CO -0.02 0.11 0.00 0.54 -0.67 0.00 0.00 178.83 178.79 3i7m n ARG 93 N -3.73 2.83 -2.68 1.46 1.74 -0.62 -4.92 116.66 110.74 3i7m n ARG 93 Ca -0.02 -2.11 -0.17 0.00 -0.77 0.00 0.00 57.85 54.78 3i7m n ARG 93 Cb 0.22 -1.65 0.02 0.00 -1.02 0.00 0.00 32.46 30.03 3i7m n ARG 93 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 3i7m n HIS 94 N 0.90 -1.31 -4.25 -1.55 8.25 -0.56 -5.00 115.22 111.71 3i7m n HIS 94 Ca 0.19 0.28 -0.34 0.00 -0.26 0.00 0.00 57.72 57.59 3i7m n HIS 94 Cb 0.63 -3.64 -0.14 0.00 1.12 0.00 0.00 29.99 27.96 3i7m n HIS 94 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3i7m s VAL 95 N -2.97 3.27 -0.45 1.59 1.01 -1.06 -5.05 120.40 116.75 3i7m s VAL 95 Ca 0.16 -0.55 -0.02 0.00 0.00 0.00 0.00 61.98 61.57 3i7m s VAL 95 Cb -0.07 -2.44 0.12 0.00 0.00 0.00 0.00 36.38 33.98 3i7m s VAL 95 CO 0.20 0.47 0.23 0.20 0.00 0.00 0.00 175.10 176.20 3i7m s ASN 96 N 0.98 5.18 0.25 3.32 -0.87 -1.26 -4.02 114.94 118.51 3i7m s ASN 96 Ca -0.01 -2.23 -0.30 0.00 -1.57 0.00 0.00 52.86 48.76 3i7m s ASN 96 Cb -0.15 -1.81 -0.09 0.00 -0.02 0.00 0.00 41.25 39.18 3i7m s ASN 96 CO -0.00 -0.49 1.29 -2.16 -2.57 0.00 0.00 177.10 173.17 3i7m s PRO 97 N 0.85 4.41 0.00 -0.60 0.04 -1.26 -4.98 135.00 133.46 3i7m s PRO 97 Ca 0.10 2.08 0.00 0.00 0.04 0.00 0.00 61.00 63.22 3i7m s PRO 97 Cb -0.22 -3.16 0.00 0.00 0.04 0.00 0.00 34.50 31.16 3i7m s PRO 97 CO -0.04 -0.18 0.00 0.39 0.04 0.00 0.00 177.00 177.20 3i7m n GLU 98 N 1.93 0.00 -2.38 4.56 1.02 -1.26 -3.81 120.64 120.70 3i7m n GLU 98 Ca 0.04 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.75 3i7m n GLU 98 Cb 0.43 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.82 3i7m n GLU 98 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 3i7m s HIS 99 N 0.61 3.26 -0.11 -0.32 3.76 -1.26 -0.47 115.29 120.75 3i7m s HIS 99 Ca 0.00 1.17 0.03 0.00 -0.15 0.00 0.00 55.06 56.11 3i7m s HIS 99 Cb 0.00 -3.48 0.01 0.00 1.11 0.00 0.00 32.58 30.21 3i7m s HIS 99 CO 0.00 -1.57 -0.22 0.08 -0.85 0.00 0.00 174.74 172.18 3i7m s VAL 100 N 1.59 1.95 -0.01 -0.90 1.01 -0.31 -0.09 120.40 123.64 3i7m s VAL 100 Ca 0.59 -0.93 -0.15 0.00 0.00 0.00 0.00 61.98 61.49 3i7m s VAL 100 Cb -0.29 -1.71 -0.06 0.00 0.00 0.00 0.00 36.38 34.33 3i7m s VAL 100 CO 0.27 0.53 0.41 0.00 0.00 0.00 0.00 175.10 176.31 3i7m s ALA 101 N 0.61 3.68 0.26 5.51 0.00 -1.26 -3.88 121.76 126.68 3i7m s ALA 101 Ca -0.13 -0.23 0.02 0.00 0.00 0.00 0.00 51.96 51.62 3i7m s ALA 101 Cb -0.17 -2.40 -0.05 0.00 0.00 0.00 0.00 23.12 20.50 3i7m s ALA 101 CO 0.03 0.44 0.09 0.96 0.00 0.00 0.00 175.76 177.28 3i7m s ILE 102 N -0.92 0.65 -0.98 0.00 -4.36 -0.97 -0.56 121.20 114.06 3i7m s ILE 102 Ca 0.24 -2.00 -0.15 0.00 -0.26 0.00 0.00 60.65 58.48 3i7m s ILE 102 Cb -0.16 -2.63 0.19 0.00 1.25 0.00 0.00 42.46 41.11 3i7m s ILE 102 CO 0.13 -0.02 1.06 -1.61 0.24 0.00 0.00 174.94 174.73 3i7m s GLU 103 N -4.01 3.80 0.45 0.37 2.02 -1.26 -1.50 118.70 118.57 3i7m s GLU 103 Ca 0.37 -2.40 0.22 0.00 0.02 0.00 0.00 54.97 53.19 3i7m s GLU 103 Cb 0.08 -4.72 1.07 0.00 0.10 0.00 0.00 34.13 30.66 3i7m s GLU 103 CO 0.13 -1.52 1.92 0.87 0.02 0.00 0.00 175.26 176.68 3i7m h LYS 104 N 7.81 0.00 0.00 1.61 1.57 -1.90 -0.65 116.57 125.01 3i7m h LYS 104 Ca 0.17 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3i7m h LYS 104 Cb 0.98 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.29 3i7m h LYS 104 CO 1.00 0.23 -0.01 0.78 -0.57 0.00 0.00 179.45 180.87 3i7m h GLY 105 N 1.37 0.00 0.00 3.86 0.00 -1.99 -3.34 103.07 102.98 3i7m h GLY 105 Ca -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 47.21 3i7m h GLY 105 CO 0.03 0.00 -1.45 -0.18 0.00 0.00 0.00 176.54 174.94 3i7m n GLN 106 N -3.13 0.51 -2.30 4.80 0.00 -0.76 -5.03 117.38 111.47 3i7m n GLN 106 Ca -0.01 0.04 -0.42 0.00 -0.00 0.00 0.00 57.00 56.62 3i7m n GLN 106 Cb 0.23 -1.16 -0.03 0.00 0.00 0.00 0.00 30.24 29.28 3i7m n GLN 106 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.06 175.89 3i7m s LEU 107 N -5.35 4.39 0.35 1.69 2.96 -0.32 -4.99 118.68 117.41 3i7m s LEU 107 Ca -0.10 2.23 -0.26 0.00 -0.22 0.00 0.00 54.13 55.78 3i7m s LEU 107 Cb 0.03 -3.59 -0.09 0.00 0.50 0.00 0.00 46.19 43.03 3i7m s LEU 107 CO 0.19 -0.52 1.05 -1.10 -1.32 0.00 0.00 176.35 174.65 3i7m s GLN 108 N 0.61 4.38 0.22 1.98 1.11 -1.26 -4.89 119.66 121.81 3i7m s GLN 108 Ca 0.59 1.59 -0.08 0.00 0.01 0.00 0.00 55.36 57.47 3i7m s GLN 108 Cb -0.34 -2.81 0.35 0.00 -1.01 0.00 0.00 33.01 29.21 3i7m s GLN 108 CO 0.33 0.03 1.69 0.28 0.01 0.00 0.00 175.29 177.63 3i7m h VAL 109 N 2.56 0.57 -0.28 1.09 2.07 -1.97 -1.63 116.25 118.66 3i7m h VAL 109 Ca -0.47 -0.08 -0.01 0.00 0.82 0.00 0.00 66.70 66.96 3i7m h VAL 109 Cb 1.21 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 31.28 3i7m h VAL 109 CO 0.64 0.04 0.14 0.00 0.02 0.00 0.00 177.57 178.42 3i7m h ALA 110 N 1.54 1.73 0.00 1.67 0.00 -2.03 -0.83 119.26 121.34 3i7m h ALA 110 Ca 0.35 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.21 3i7m h ALA 110 Cb 0.56 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.24 3i7m h ALA 110 CO -0.47 0.23 0.00 0.54 0.00 0.00 0.00 179.25 179.55 3i7m n ARG 111 N -4.45 0.78 0.00 0.00 1.74 -0.61 -0.98 116.66 113.14 3i7m n ARG 111 Ca 0.01 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.09 3i7m n ARG 111 Cb 0.10 -1.11 0.00 0.00 -1.02 0.00 0.00 32.46 30.43 3i7m n ARG 111 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3i7m n GLU 113 N 0.63 0.00 -0.28 5.56 1.02 -0.32 -1.60 120.64 125.65 3i7m n GLU 113 Ca 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.08 3i7m n GLU 113 Cb 0.39 0.00 0.06 0.00 -0.02 0.00 0.00 31.44 31.87 3i7m n GLU 113 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i7m h ALA 114 N 0.00 1.00 0.02 0.62 0.00 -1.31 -0.87 119.26 118.72 3i7m h ALA 114 Ca 0.00 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3i7m h ALA 114 Cb 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.49 3i7m h ALA 114 CO 0.00 0.64 -0.01 1.25 0.00 0.00 0.00 179.25 181.13 3i7m h LEU 115 N 1.12 -0.02 -1.23 0.00 5.85 -1.56 -3.19 115.31 116.28 3i7m h LEU 115 Ca 0.26 -0.14 0.02 0.00 0.84 0.00 0.00 57.88 58.85 3i7m h LEU 115 Cb 0.23 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.23 3i7m h LEU 115 CO -0.02 0.13 0.53 0.00 -0.34 0.00 0.00 178.44 178.74 3i7m h ALA 116 N 0.80 1.48 -0.00 1.25 0.00 -1.75 -2.05 119.26 118.98 3i7m h ALA 116 Ca -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3i7m h ALA 116 Cb 0.17 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 3i7m h ALA 116 CO 0.00 0.46 0.04 0.00 0.00 0.00 0.00 179.25 179.76 3i7m h ALA 117 N 1.52 1.06 -0.00 0.00 0.00 -1.15 -2.34 119.26 118.36 3i7m h ALA 117 Ca 0.31 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.22 3i7m h ALA 117 Cb -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3i7m h ALA 117 CO -0.08 -0.04 -0.25 1.04 0.00 0.00 0.00 179.25 179.92 3i7m n GLN 118 N -3.09 0.26 -4.38 0.00 1.13 -0.77 -4.89 117.38 105.65 3i7m n GLN 118 Ca -0.03 -0.11 -0.25 0.00 -1.94 0.00 0.00 57.00 54.67 3i7m n GLN 118 Cb 0.11 -1.50 -0.10 0.00 0.11 0.00 0.00 30.24 28.87 3i7m n GLN 118 CO 0.00 0.00 0.00 -0.06 -1.44 0.00 0.00 177.06 175.56 3i7m s PHE 119 N -2.82 2.46 0.05 1.08 0.40 -0.88 -5.01 117.98 113.27 3i7m s PHE 119 Ca 0.18 -0.29 -0.18 0.00 -0.60 0.00 0.00 56.93 56.04 3i7m s PHE 119 Cb 0.19 -1.15 -0.16 0.00 0.51 0.00 0.00 43.02 42.41 3i7m s PHE 119 CO 0.58 0.59 1.28 0.66 0.70 0.00 0.00 175.22 179.03 3i7m h SER 120 N 2.59 0.56 0.00 1.36 4.64 -1.88 -3.41 113.55 117.41 3i7m h SER 120 Ca -0.44 -0.58 -0.22 0.00 -0.47 0.00 0.00 61.79 60.08 3i7m h SER 120 Cb 1.23 -0.16 -0.14 0.00 -0.31 0.00 0.00 62.40 63.02 3i7m h SER 120 CO 0.56 1.05 -0.48 0.00 -0.87 0.00 0.00 176.83 177.09 3i7m n ALA 121 N -2.51 -1.34 -1.84 5.18 0.00 -1.26 -5.12 120.51 113.62 3i7m n ALA 121 Ca -0.07 -1.40 -0.30 0.00 0.00 0.00 0.00 53.44 51.68 3i7m n ALA 121 Cb 0.52 -1.33 0.05 0.00 0.00 0.00 0.00 19.45 18.68 3i7m n ALA 121 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3i7m s PRO 122 N 0.62 2.74 -0.21 0.00 0.04 -1.25 -4.72 135.00 132.22 3i7m s PRO 122 Ca 0.30 0.48 -0.02 0.00 0.04 0.00 0.00 61.00 61.81 3i7m s PRO 122 Cb 0.24 -2.01 0.06 0.00 0.04 0.00 0.00 34.50 32.84 3i7m s PRO 122 CO -0.21 -1.12 0.01 -1.12 0.04 0.00 0.00 177.00 174.59 3i7m s SER 123 N -4.30 3.20 -1.18 6.66 0.01 0.38 -4.98 113.70 113.49 3i7m s SER 123 Ca 0.59 -0.94 -0.06 0.00 1.31 0.00 0.00 55.95 56.85 3i7m s SER 123 Cb -0.11 -0.76 0.24 0.00 0.21 0.00 0.00 66.02 65.59 3i7m s SER 123 CO 0.52 -0.29 1.74 0.49 0.41 0.00 0.00 173.24 176.11 3i7m n PHE 124 N 4.94 2.57 -0.74 2.43 3.72 -1.26 -1.16 117.46 127.95 3i7m n PHE 124 Ca -0.10 -2.67 0.08 0.00 -0.05 0.00 0.00 57.45 54.71 3i7m n PHE 124 Cb 0.46 -1.57 0.20 0.00 -0.94 0.00 0.00 39.48 37.63 3i7m n PHE 124 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 3i7m n ASP 125 N 2.26 3.32 -4.14 4.37 5.68 -1.26 -4.97 116.55 121.80 3i7m n ASP 125 Ca 0.36 -2.72 -0.26 0.00 -0.50 0.00 0.00 54.79 51.67 3i7m n ASP 125 Cb 0.33 -0.42 -0.16 0.00 -1.14 0.00 0.00 41.12 39.73 3i7m n ASP 125 CO 0.00 0.00 0.00 -0.76 -1.33 0.00 0.00 177.20 175.11 3i7m s LEU 126 N -2.28 1.95 -0.16 -2.12 1.43 -1.25 -5.08 118.68 111.16 3i7m s LEU 126 Ca 0.33 -0.34 0.00 0.00 -1.03 0.00 0.00 54.13 53.10 3i7m s LEU 126 Cb 0.26 -0.95 0.03 0.00 0.03 0.00 0.00 46.19 45.55 3i7m s LEU 126 CO 0.09 0.17 -0.13 -0.62 0.23 0.00 0.00 176.35 176.10 3i7m s ASP 127 N -0.08 2.86 0.00 2.29 -1.08 -1.26 -2.28 116.67 117.11 3i7m s ASP 127 Ca -0.01 -0.59 0.22 0.00 -0.52 0.00 0.00 52.55 51.65 3i7m s ASP 127 Cb -0.10 -1.17 0.58 0.00 -1.46 0.00 0.00 42.92 40.77 3i7m s ASP 127 CO 0.01 -0.09 1.47 0.00 0.52 0.00 0.00 175.17 177.09 3i7m n ILE 128 N 4.76 0.32 -0.05 4.11 3.06 -0.57 -4.57 119.36 126.43 3i7m n ILE 128 Ca -0.16 -0.52 -0.08 0.00 -2.50 0.00 0.00 62.75 59.49 3i7m n ILE 128 Cb 0.49 0.68 -0.02 0.00 0.54 0.00 0.00 39.64 41.34 3i7m n ILE 128 CO 0.00 0.00 0.00 0.74 -2.50 0.00 0.00 176.55 174.79 3i7m h THR 129 N 3.29 0.41 -0.40 9.51 2.02 -1.93 -0.84 112.91 124.97 3i7m h THR 129 Ca 0.00 0.00 -0.15 0.00 0.77 0.00 0.00 66.41 67.03 3i7m h THR 129 Cb 0.72 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 67.53 3i7m h THR 129 CO 0.00 0.00 -0.33 0.77 0.37 0.00 0.00 175.52 176.33 3i7m h SER 130 N -0.24 0.95 -0.40 4.18 4.64 -1.98 -1.23 113.55 119.47 3i7m h SER 130 Ca 0.14 -0.41 0.03 0.00 -0.47 0.00 0.00 61.79 61.07 3i7m h SER 130 Cb 0.45 -0.27 -0.03 0.00 -0.31 0.00 0.00 62.40 62.24 3i7m h SER 130 CO -0.38 1.19 0.21 0.15 -0.87 0.00 0.00 176.83 177.14 3i7m h PHE 131 N 0.76 0.39 -0.65 4.77 3.57 -1.71 -1.64 116.94 122.43 3i7m h PHE 131 Ca 0.08 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.54 3i7m h PHE 131 Cb 0.91 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.50 3i7m h PHE 131 CO 0.06 0.21 0.20 0.82 -2.23 0.00 0.00 178.31 177.37 3i7m h ILE 132 N 0.43 1.25 -0.01 1.41 1.08 -1.02 -2.66 117.51 117.99 3i7m h ILE 132 Ca 0.17 -0.87 -0.06 0.00 -0.39 0.00 0.00 64.86 63.72 3i7m h ILE 132 Cb 0.06 0.58 -0.01 0.00 -3.07 0.00 0.00 36.82 34.38 3i7m h ILE 132 CO -0.11 0.33 -0.27 -0.08 -0.69 0.00 0.00 178.15 177.34 3i7m h GLU 133 N 0.94 0.02 -0.01 2.37 4.81 -0.71 -3.52 114.58 118.48 3i7m h GLU 133 Ca 0.21 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.43 3i7m h GLU 133 Cb 0.30 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.68 3i7m h GLU 133 CO -0.01 0.29 0.00 0.72 -0.73 0.00 0.00 179.01 179.28