#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lm8 s TYR 18 N 0.00 1.16 0.03 1.12 1.51 -1.26 -0.20 117.35 119.71 1lm8 s TYR 18 Ca 0.00 -0.45 0.08 0.00 -1.01 0.00 0.00 57.07 55.69 1lm8 s TYR 18 Cb 0.00 -0.66 -0.02 0.00 -0.11 0.00 0.00 41.96 41.17 1lm8 s TYR 18 CO 0.00 0.04 -0.23 0.14 -1.11 0.00 0.00 175.55 174.39 1lm8 s VAL 19 N -1.24 1.83 -0.25 0.71 -7.23 0.40 -2.70 120.40 111.93 1lm8 s VAL 19 Ca -0.02 -1.21 -0.06 0.00 -1.81 0.00 0.00 61.98 58.88 1lm8 s VAL 19 Cb -0.10 -1.57 -0.02 0.00 0.56 0.00 0.00 36.38 35.26 1lm8 s VAL 19 CO 0.02 0.31 0.03 -0.75 -0.31 0.00 0.00 175.10 174.41 1lm8 s LYS 20 N -1.07 3.47 -0.18 4.82 2.20 0.19 -1.50 119.74 127.68 1lm8 s LYS 20 Ca 0.09 -0.58 -0.08 0.00 -0.36 0.00 0.00 55.97 55.04 1lm8 s LYS 20 Cb -0.09 -3.22 -0.04 0.00 -1.51 0.00 0.00 37.83 32.97 1lm8 s LYS 20 CO 0.01 -0.23 0.08 -0.51 -0.36 0.00 0.00 175.35 174.34 1lm8 s LEU 21 N 1.55 3.93 -0.19 5.43 1.43 0.64 -0.57 118.68 130.90 1lm8 s LEU 21 Ca 0.06 0.14 -0.06 0.00 -1.03 0.00 0.00 54.13 53.24 1lm8 s LEU 21 Cb -0.15 -1.99 -0.03 0.00 0.03 0.00 0.00 46.19 44.05 1lm8 s LEU 21 CO 0.01 0.20 0.02 -0.63 0.23 0.00 0.00 176.35 176.17 1lm8 s ILE 22 N 0.24 4.19 0.69 -0.59 -1.09 -0.64 -0.82 121.20 123.19 1lm8 s ILE 22 Ca 0.05 -0.24 -0.03 0.00 -2.23 0.00 0.00 60.65 58.21 1lm8 s ILE 22 Cb -0.12 -2.89 0.09 0.00 -1.58 0.00 0.00 42.46 37.96 1lm8 s ILE 22 CO -0.00 0.44 0.96 -0.94 -1.23 0.00 0.00 174.94 174.17 1lm8 s SER 23 N 0.77 4.62 0.34 3.58 1.04 -0.70 -1.13 113.70 122.22 1lm8 s SER 23 Ca 0.01 -0.03 0.03 0.00 0.48 0.00 0.00 55.95 56.44 1lm8 s SER 23 Cb -0.14 -0.53 0.63 0.00 0.10 0.00 0.00 66.02 66.08 1lm8 s SER 23 CO 0.02 -1.67 1.97 0.77 0.98 0.00 0.00 173.24 175.31 1lm8 h SER 24 N -0.46 0.77 -0.39 7.02 4.64 -1.01 -2.28 113.55 121.83 1lm8 h SER 24 Ca -0.40 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1lm8 h SER 24 Cb 1.28 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 63.20 1lm8 h SER 24 CO 0.48 0.53 0.00 -0.90 -0.87 0.00 0.00 176.83 176.07 1lm8 n ASP 25 N -4.46 3.24 0.00 4.97 5.75 -1.26 -4.92 116.55 119.87 1lm8 n ASP 25 Ca 0.10 -2.32 0.00 0.00 -0.01 0.00 0.00 54.79 52.56 1lm8 n ASP 25 Cb 0.13 -0.48 0.00 0.00 -1.03 0.00 0.00 41.12 39.74 1lm8 n ASP 25 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lm8 n GLY 26 N 0.75 1.03 3.77 6.12 0.00 -0.86 -5.04 105.19 110.96 1lm8 n GLY 26 Ca 0.16 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 1lm8 n GLY 26 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1lm8 s HIS 27 N -2.98 3.06 -0.15 1.61 3.76 -1.26 -4.79 115.29 114.54 1lm8 s HIS 27 Ca 0.00 1.50 -0.03 0.00 -0.15 0.00 0.00 55.06 56.38 1lm8 s HIS 27 Cb 0.00 -3.53 -0.02 0.00 1.11 0.00 0.00 32.58 30.14 1lm8 s HIS 27 CO 0.00 -1.56 -0.06 -1.21 -0.85 0.00 0.00 174.74 171.06 1lm8 s GLU 28 N -2.04 3.62 -0.20 1.40 2.02 -1.26 -1.73 118.70 120.51 1lm8 s GLU 28 Ca 0.53 -0.55 0.00 0.00 0.02 0.00 0.00 54.97 54.97 1lm8 s GLU 28 Cb -0.35 -2.86 0.02 0.00 0.10 0.00 0.00 34.13 31.04 1lm8 s GLU 28 CO 0.45 0.23 -0.16 -0.06 0.02 0.00 0.00 175.26 175.75 1lm8 s PHE 29 N 0.36 2.86 -0.25 1.61 0.40 0.00 -4.97 117.98 118.00 1lm8 s PHE 29 Ca -0.05 -1.57 -0.07 0.00 -0.60 0.00 0.00 56.93 54.64 1lm8 s PHE 29 Cb -0.15 -1.96 -0.02 0.00 0.51 0.00 0.00 43.02 41.40 1lm8 s PHE 29 CO 0.03 -0.76 0.07 0.42 0.70 0.00 0.00 175.22 175.68 1lm8 s ILE 30 N 1.31 4.24 0.14 0.64 1.01 -1.26 -0.26 121.20 127.02 1lm8 s ILE 30 Ca 0.04 -0.23 0.05 0.00 0.00 0.00 0.00 60.65 60.51 1lm8 s ILE 30 Cb -0.14 -3.00 -0.04 0.00 0.01 0.00 0.00 42.46 39.29 1lm8 s ILE 30 CO -0.10 0.32 -0.11 0.68 0.00 0.00 0.00 174.94 175.73 1lm8 s VAL 31 N 1.60 1.22 0.39 2.92 -7.23 -0.56 -4.96 120.40 113.78 1lm8 s VAL 31 Ca 0.06 -1.96 -0.27 0.00 -1.81 0.00 0.00 61.98 58.00 1lm8 s VAL 31 Cb -0.15 -1.75 -0.11 0.00 0.56 0.00 0.00 36.38 34.93 1lm8 s VAL 31 CO 0.03 -0.65 1.44 0.29 -0.31 0.00 0.00 175.10 175.90 1lm8 n LYS 32 N 0.01 2.48 -0.19 4.82 5.02 -1.26 -0.45 118.16 128.59 1lm8 n LYS 32 Ca -0.12 0.87 -0.02 0.00 -2.02 0.00 0.00 58.31 57.02 1lm8 n LYS 32 Cb 0.60 -2.60 0.08 0.00 -0.02 0.00 0.00 35.03 33.09 1lm8 n LYS 32 CO 0.00 0.00 0.00 -0.09 -0.52 0.00 0.00 177.40 176.79 1lm8 h ARG 33 N 2.71 0.43 -0.64 1.97 2.43 -0.88 -1.90 114.38 118.49 1lm8 h ARG 33 Ca -0.50 -0.03 0.06 0.00 -0.81 0.00 0.00 59.98 58.71 1lm8 h ARG 33 Cb 1.26 -0.10 -0.04 0.00 -0.42 0.00 0.00 29.97 30.67 1lm8 h ARG 33 CO 0.63 0.28 0.43 1.05 -1.51 0.00 0.00 179.97 180.85 1lm8 h GLU 34 N 0.44 0.62 -0.31 0.20 4.11 -1.91 -2.15 114.58 115.59 1lm8 h GLU 34 Ca 0.27 -0.04 -0.12 0.00 0.07 0.00 0.00 59.36 59.55 1lm8 h GLU 34 Cb 0.27 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1lm8 h GLU 34 CO -0.24 0.41 -0.26 0.45 0.07 0.00 0.00 179.01 179.44 1lm8 h HIS 35 N 0.64 0.85 -0.04 2.06 3.86 -1.72 -3.11 115.15 117.69 1lm8 h HIS 35 Ca 0.28 -0.25 -0.01 0.00 -1.16 0.00 0.00 60.37 59.23 1lm8 h HIS 35 Cb 0.28 -0.18 -0.00 0.00 1.06 0.00 0.00 27.41 28.56 1lm8 h HIS 35 CO -0.00 0.99 -0.02 0.00 0.86 0.00 0.00 177.93 179.75 1lm8 h ALA 36 N 0.73 1.89 0.00 2.45 0.00 -0.93 -1.20 119.26 122.20 1lm8 h ALA 36 Ca 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1lm8 h ALA 36 Cb 0.83 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.59 1lm8 h ALA 36 CO 0.07 0.09 0.00 1.28 0.00 0.00 0.00 179.25 180.68 1lm8 n LEU 37 N -4.48 0.00 0.27 0.00 4.77 -0.97 -1.54 117.00 115.05 1lm8 n LEU 37 Ca -0.02 0.38 0.09 0.00 -0.03 0.00 0.00 56.01 56.43 1lm8 n LEU 37 Cb 0.13 -0.38 0.69 0.00 -2.33 0.00 0.00 43.42 41.53 1lm8 n LEU 37 CO 0.35 -0.24 1.07 0.74 -1.33 0.00 0.00 177.39 177.97 1lm8 h THR 38 N 0.00 0.90 -3.18 -5.08 2.02 -1.34 -3.38 112.91 102.85 1lm8 h THR 38 Ca 0.00 -0.05 -0.58 0.00 0.77 0.00 0.00 66.41 66.55 1lm8 h THR 38 Cb 0.13 1.03 -0.07 0.00 -1.74 0.00 0.00 68.15 67.50 1lm8 h THR 38 CO 0.00 0.01 0.64 -0.55 0.37 0.00 0.00 175.52 175.99 1lm8 s SER 39 N -6.86 7.02 0.35 4.18 0.15 -0.59 -4.69 113.70 113.26 1lm8 s SER 39 Ca -0.05 1.28 0.05 0.00 0.70 0.00 0.00 55.95 57.92 1lm8 s SER 39 Cb 0.16 -2.50 0.64 0.00 -1.71 0.00 0.00 66.02 62.61 1lm8 s SER 39 CO 0.64 -0.57 1.91 1.23 1.20 0.00 0.00 173.24 177.65 1lm8 h GLY 40 N 9.09 0.58 0.88 9.45 0.00 -0.91 0.82 103.07 122.99 1lm8 h GLY 40 Ca -0.23 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 46.77 1lm8 h GLY 40 CO 0.92 0.30 0.08 -0.84 0.00 0.00 0.00 176.54 176.99 1lm8 h THR 41 N 0.52 1.19 -0.33 4.70 2.02 -1.60 -1.82 112.91 117.59 1lm8 h THR 41 Ca 0.12 -0.60 -0.15 0.00 0.77 0.00 0.00 66.41 66.56 1lm8 h THR 41 Cb 0.26 1.15 -0.01 0.00 -1.74 0.00 0.00 68.15 67.80 1lm8 h THR 41 CO 0.00 0.19 -0.38 0.40 0.37 0.00 0.00 175.52 176.11 1lm8 h ILE 42 N 0.21 1.28 -0.30 3.11 2.04 -1.71 -2.55 117.51 119.59 1lm8 h ILE 42 Ca 0.08 -1.55 0.04 0.00 1.00 0.00 0.00 64.86 64.43 1lm8 h ILE 42 Cb 0.23 1.43 -0.04 0.00 -0.74 0.00 0.00 36.82 37.69 1lm8 h ILE 42 CO -0.00 0.51 0.06 0.50 0.00 0.00 0.00 178.15 179.21 1lm8 h LYS 43 N 0.65 0.16 -0.49 2.37 3.64 -0.68 -1.65 116.57 120.58 1lm8 h LYS 43 Ca 0.06 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.37 1lm8 h LYS 43 Cb 0.93 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.69 1lm8 h LYS 43 CO 0.09 0.11 0.07 0.00 -2.27 0.00 0.00 179.45 177.44 1lm8 h ALA 44 N 1.22 1.21 -0.64 5.00 0.00 -1.29 -1.55 119.26 123.21 1lm8 h ALA 44 Ca 0.14 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.77 1lm8 h ALA 44 Cb 0.15 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.72 1lm8 h ALA 44 CO -0.19 0.53 0.15 0.52 0.00 0.00 0.00 179.25 180.27 1lm8 h MET 45 N 0.73 1.01 -0.74 0.00 2.86 -0.95 -3.07 114.93 114.77 1lm8 h MET 45 Ca 0.15 -0.23 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 1lm8 h MET 45 Cb 0.35 -0.14 0.00 0.00 0.06 0.00 0.00 31.60 31.87 1lm8 h MET 45 CO 0.01 0.90 0.00 1.28 1.06 0.00 0.00 176.91 180.16 1lm8 n LEU 46 N -4.24 4.04 0.26 1.22 4.77 -0.68 -4.46 117.00 117.90 1lm8 n LEU 46 Ca 0.05 -2.02 0.15 0.00 -0.03 0.00 0.00 56.01 54.16 1lm8 n LEU 46 Cb 0.25 -0.50 0.62 0.00 -2.33 0.00 0.00 43.42 41.45 1lm8 n LEU 46 CO 0.41 0.99 0.95 0.77 -1.33 0.00 0.00 177.39 179.18 1lm8 h SER 47 N 4.36 0.00 -3.46 -1.43 4.64 -1.18 -3.46 113.55 113.01 1lm8 h SER 47 Ca 0.00 0.00 -0.45 0.00 -0.47 0.00 0.00 61.79 60.87 1lm8 h SER 47 Cb 1.02 0.00 0.20 0.00 -0.31 0.00 0.00 62.40 63.32 1lm8 h SER 47 CO 0.01 0.05 0.06 -0.83 -0.87 0.00 0.00 176.83 175.25 1lm8 s GLY 48 N -4.20 1.56 0.00 -0.77 0.00 -1.26 -5.11 107.32 97.54 1lm8 s GLY 48 Ca 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 44.72 44.65 1lm8 s GLY 48 CO 0.57 0.60 0.80 -1.05 0.00 0.00 0.00 173.10 174.02 1lm8 n PRO 49 N -4.74 0.21 0.00 2.90 -0.02 -1.26 -5.19 135.00 126.89 1lm8 n PRO 49 Ca 0.04 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.42 1lm8 n PRO 49 Cb 0.54 -1.55 0.00 0.00 -0.02 0.00 0.00 33.50 32.48 1lm8 n PRO 49 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1lm8 n ASN 58 N 2.90 0.00 -4.28 2.55 4.13 -1.10 -5.17 115.26 114.30 1lm8 n ASN 58 Ca 0.04 0.00 -0.33 0.00 1.68 0.00 0.00 54.58 55.98 1lm8 n ASN 58 Cb 0.10 0.00 -0.15 0.00 -1.54 0.00 0.00 39.78 38.18 1lm8 n ASN 58 CO 0.00 0.00 0.00 -0.70 0.28 0.00 0.00 177.26 176.84 1lm8 s GLU 59 N -1.88 3.21 -0.10 3.52 2.12 -1.26 0.55 118.70 124.86 1lm8 s GLU 59 Ca 0.00 -0.77 0.02 0.00 0.36 0.00 0.00 54.97 54.58 1lm8 s GLU 59 Cb 0.00 -2.54 0.01 0.00 0.26 0.00 0.00 34.13 31.86 1lm8 s GLU 59 CO 0.00 0.10 -0.14 0.08 -0.54 0.00 0.00 175.26 174.76 1lm8 s VAL 60 N 0.59 1.41 -0.13 3.70 1.01 0.27 -4.95 120.40 122.29 1lm8 s VAL 60 Ca -0.10 -0.60 -0.18 0.00 0.00 0.00 0.00 61.98 61.10 1lm8 s VAL 60 Cb -0.16 -1.29 -0.04 0.00 0.00 0.00 0.00 36.38 34.89 1lm8 s VAL 60 CO 0.03 0.42 0.47 0.20 0.00 0.00 0.00 175.10 176.22 1lm8 s ASN 61 N 0.92 6.65 -0.37 3.32 -0.87 -1.26 -1.61 114.94 121.72 1lm8 s ASN 61 Ca -0.08 0.78 0.13 0.00 -1.57 0.00 0.00 52.86 52.12 1lm8 s ASN 61 Cb -0.15 -2.28 0.44 0.00 -0.02 0.00 0.00 41.25 39.23 1lm8 s ASN 61 CO -0.00 -0.01 0.98 0.49 -2.57 0.00 0.00 177.10 175.99 1lm8 n PHE 62 N 3.79 1.86 0.45 2.20 0.99 -0.28 -4.92 117.46 121.54 1lm8 n PHE 62 Ca -0.07 -3.01 0.01 0.00 -0.00 0.00 0.00 57.45 54.37 1lm8 n PHE 62 Cb 0.51 -0.30 0.04 0.00 -1.00 0.00 0.00 39.48 38.73 1lm8 n PHE 62 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30 1lm8 n ARG 63 N -0.17 0.22 -0.00 -1.08 1.74 -1.18 -1.11 116.66 115.09 1lm8 n ARG 63 Ca 0.20 0.00 0.09 0.00 -0.77 0.00 0.00 57.85 57.37 1lm8 n ARG 63 Cb 0.74 -1.09 -0.11 0.00 -1.02 0.00 0.00 32.46 30.99 1lm8 n ARG 63 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1lm8 n GLU 64 N -0.59 0.76 -3.85 5.56 4.71 -1.26 -3.89 120.64 122.08 1lm8 n GLU 64 Ca 0.01 -0.00 -0.36 0.00 -0.01 0.00 0.00 57.16 56.80 1lm8 n GLU 64 Cb 0.00 -1.39 -0.12 0.00 -1.01 0.00 0.00 31.44 28.92 1lm8 n GLU 64 CO 0.00 0.00 0.00 0.42 0.09 0.00 0.00 177.13 177.64 1lm8 s ILE 65 N -2.79 4.40 0.64 -3.67 1.01 -0.27 -4.89 121.20 115.64 1lm8 s ILE 65 Ca 0.07 -0.15 -0.15 0.00 0.00 0.00 0.00 60.65 60.42 1lm8 s ILE 65 Cb 0.14 -3.04 -0.01 0.00 0.01 0.00 0.00 42.46 39.57 1lm8 s ILE 65 CO 0.78 0.37 1.10 -2.16 0.00 0.00 0.00 174.94 175.03 1lm8 s PRO 66 N 1.29 2.90 0.44 2.79 0.04 -1.26 -0.67 135.00 140.54 1lm8 s PRO 66 Ca 0.05 1.37 0.12 0.00 0.04 0.00 0.00 61.00 62.58 1lm8 s PRO 66 Cb -0.15 -1.97 1.02 0.00 0.04 0.00 0.00 34.50 33.45 1lm8 s PRO 66 CO 0.03 -1.16 2.05 0.66 0.04 0.00 0.00 177.00 178.62 1lm8 h SER 67 N 0.14 0.33 0.63 6.66 4.64 -1.96 -0.38 113.55 123.60 1lm8 h SER 67 Ca -0.47 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 1lm8 h SER 67 Cb 1.24 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1lm8 h SER 67 CO 0.55 0.22 0.00 1.12 -0.87 0.00 0.00 176.83 177.85 1lm8 h HIS 68 N 0.38 0.00 0.00 4.77 2.07 -2.00 -1.52 115.15 118.85 1lm8 h HIS 68 Ca 0.17 0.00 -0.42 0.00 -2.85 0.00 0.00 60.37 57.27 1lm8 h HIS 68 Cb 0.21 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.12 1lm8 h HIS 68 CO -0.00 0.00 -2.31 0.28 -3.07 0.00 0.00 177.93 172.83 1lm8 n VAL 69 N -2.49 1.53 -0.08 6.12 0.31 -0.31 -4.19 118.33 119.23 1lm8 n VAL 69 Ca 0.01 -0.35 0.07 0.00 -0.01 0.00 0.00 64.34 64.06 1lm8 n VAL 69 Cb 0.20 -1.86 0.42 0.00 -0.91 0.00 0.00 33.84 31.70 1lm8 n VAL 69 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 1lm8 h LEU 70 N -0.87 0.51 -0.57 7.52 6.46 -1.07 -1.27 115.31 126.01 1lm8 h LEU 70 Ca -0.63 -0.00 -0.02 0.00 -0.12 0.00 0.00 57.88 57.11 1lm8 h LEU 70 Cb 1.60 -0.11 -0.03 0.00 -0.73 0.00 0.00 40.66 41.40 1lm8 h LEU 70 CO -0.34 0.34 0.28 0.77 -0.62 0.00 0.00 178.44 178.86 1lm8 h SER 71 N 0.58 0.74 -0.39 1.25 4.64 -1.49 -1.74 113.55 117.14 1lm8 h SER 71 Ca 0.24 -0.12 -0.09 0.00 -0.47 0.00 0.00 61.79 61.34 1lm8 h SER 71 Cb 0.20 -0.19 -0.02 0.00 -0.31 0.00 0.00 62.40 62.08 1lm8 h SER 71 CO -0.07 0.66 -0.06 0.11 -0.87 0.00 0.00 176.83 176.60 1lm8 h LYS 72 N 0.77 0.82 -0.42 4.77 1.79 -1.44 -2.18 116.57 120.67 1lm8 h LYS 72 Ca 0.20 -0.25 0.03 0.00 -2.18 0.00 0.00 60.65 58.45 1lm8 h LYS 72 Cb 0.11 -0.08 -0.03 0.00 -1.58 0.00 0.00 32.23 30.64 1lm8 h LYS 72 CO -0.03 0.86 0.22 0.28 -1.08 0.00 0.00 179.45 179.70 1lm8 h VAL 73 N 0.75 0.98 -0.52 0.50 2.07 -0.93 0.09 116.25 119.19 1lm8 h VAL 73 Ca 0.14 -0.15 -0.04 0.00 0.82 0.00 0.00 66.70 67.46 1lm8 h VAL 73 Cb 0.53 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 1lm8 h VAL 73 CO 0.03 0.08 0.15 0.00 0.02 0.00 0.00 177.57 177.85 1lm8 h MET 75 N 0.75 0.53 -0.60 0.00 2.07 -0.76 -2.22 114.93 114.70 1lm8 h MET 75 Ca 0.17 -0.14 -0.08 0.00 -2.07 0.00 0.00 59.70 57.58 1lm8 h MET 75 Cb 0.24 -0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 29.88 1lm8 h MET 75 CO -0.01 0.61 0.05 -0.92 1.07 0.00 0.00 176.91 177.71 1lm8 h TYR 76 N 0.49 1.09 -0.46 -0.22 3.20 0.42 -1.21 116.97 120.28 1lm8 h TYR 76 Ca 0.10 -0.16 0.03 0.00 3.14 0.00 0.00 58.73 61.83 1lm8 h TYR 76 Cb 0.43 -0.29 -0.03 0.00 1.54 0.00 0.00 36.73 38.38 1lm8 h TYR 76 CO 0.01 0.94 0.26 0.74 -1.64 0.00 0.00 178.16 178.48 1lm8 h PHE 77 N 0.94 0.49 -0.40 -3.82 0.05 -0.69 0.11 116.94 113.61 1lm8 h PHE 77 Ca 0.18 0.02 -0.02 0.00 3.82 0.00 0.00 57.97 61.97 1lm8 h PHE 77 Cb 0.48 -0.15 -0.02 0.00 2.00 0.00 0.00 35.95 38.26 1lm8 h PHE 77 CO 0.03 0.27 0.19 1.79 -0.18 0.00 0.00 178.31 180.41 1lm8 h THR 78 N 0.52 1.18 -0.06 -1.55 1.35 -1.11 -2.05 112.91 111.18 1lm8 h THR 78 Ca 0.19 -0.52 0.00 0.00 -0.55 0.00 0.00 66.41 65.54 1lm8 h THR 78 Cb 0.04 0.78 -0.01 0.00 -1.73 0.00 0.00 68.15 67.23 1lm8 h THR 78 CO -0.10 0.19 0.03 0.22 -0.25 0.00 0.00 175.52 175.61 1lm8 h TYR 79 N 0.51 0.05 -0.19 4.73 3.20 -0.90 -1.13 116.97 123.23 1lm8 h TYR 79 Ca 0.14 0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.03 1lm8 h TYR 79 Cb 0.13 -0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.37 1lm8 h TYR 79 CO -0.01 0.03 0.08 -0.22 -1.64 0.00 0.00 178.16 176.39 1lm8 h LYS 80 N 0.06 0.17 -0.58 1.82 3.11 -0.68 -0.84 116.57 119.63 1lm8 h LYS 80 Ca 0.03 -0.01 -0.04 0.00 -2.81 0.00 0.00 60.65 57.81 1lm8 h LYS 80 Cb 0.01 -0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.18 1lm8 h LYS 80 CO -0.02 0.11 0.20 0.28 -2.81 0.00 0.00 179.45 177.21 1lm8 h VAL 81 N 0.17 1.24 -0.21 2.00 2.07 -1.26 -1.40 116.25 118.86 1lm8 h VAL 81 Ca 0.08 -0.78 -0.05 0.00 0.82 0.00 0.00 66.70 66.78 1lm8 h VAL 81 Cb 0.04 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1lm8 h VAL 81 CO -0.07 0.30 -0.06 -0.09 0.02 0.00 0.00 177.57 177.66 1lm8 h ARG 82 N 0.82 0.41 0.00 1.57 1.12 -1.01 -3.31 114.38 113.97 1lm8 h ARG 82 Ca 0.19 -0.16 0.00 0.00 -1.11 0.00 0.00 59.98 58.90 1lm8 h ARG 82 Cb 0.25 -0.02 0.00 0.00 -0.01 0.00 0.00 29.97 30.19 1lm8 h ARG 82 CO -0.01 0.66 -0.46 0.66 -3.11 0.00 0.00 179.97 177.71 1lm8 n TYR 83 N -4.60 0.09 -2.46 2.20 4.02 -0.34 -4.75 117.16 111.32 1lm8 n TYR 83 Ca -0.05 0.03 -0.41 0.00 -0.01 0.00 0.00 57.90 57.47 1lm8 n TYR 83 Cb 0.29 -0.35 -0.04 0.00 -0.02 0.00 0.00 39.34 39.22 1lm8 n TYR 83 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 1lm8 s THR 84 N -3.03 3.58 -1.10 -0.72 2.01 -0.53 -3.00 115.64 112.85 1lm8 s THR 84 Ca 0.11 1.48 -0.06 0.00 0.31 0.00 0.00 61.69 63.53 1lm8 s THR 84 Cb 0.17 -3.94 0.01 0.00 0.01 0.00 0.00 72.50 68.74 1lm8 s THR 84 CO 0.68 0.31 0.76 0.59 -0.69 0.00 0.00 174.62 176.27 1lm8 n ASN 85 N 1.72 -5.29 -4.08 3.53 5.03 -1.26 -4.97 115.26 109.95 1lm8 n ASN 85 Ca 0.01 -0.35 -0.18 0.00 0.87 0.00 0.00 54.58 54.93 1lm8 n ASN 85 Cb 0.45 -3.97 -0.14 0.00 -1.02 0.00 0.00 39.78 35.10 1lm8 n ASN 85 CO 0.00 0.00 0.00 -0.55 -1.83 0.00 0.00 177.26 174.88 1lm8 s SER 86 N -3.08 1.26 0.00 6.41 0.15 -1.16 -5.02 113.70 112.25 1lm8 s SER 86 Ca 0.38 -0.33 0.22 0.00 0.70 0.00 0.00 55.95 56.91 1lm8 s SER 86 Cb -0.17 -0.09 0.55 0.00 -1.71 0.00 0.00 66.02 64.60 1lm8 s SER 86 CO 0.47 0.03 1.47 -1.54 1.20 0.00 0.00 173.24 174.87 1lm8 n SER 87 N 2.28 3.44 -4.84 5.45 3.41 -1.26 -4.96 113.62 117.14 1lm8 n SER 87 Ca -0.17 -1.98 -0.32 0.00 -0.26 0.00 0.00 58.87 56.15 1lm8 n SER 87 Cb 0.56 -0.37 0.01 0.00 -0.26 0.00 0.00 64.21 64.15 1lm8 n SER 87 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1lm8 s THR 88 N -1.27 4.31 0.06 6.66 -4.23 -1.26 -4.95 115.64 114.97 1lm8 s THR 88 Ca 0.42 0.88 -0.30 0.00 -1.18 0.00 0.00 61.69 61.51 1lm8 s THR 88 Cb 0.23 -3.61 -0.09 0.00 1.34 0.00 0.00 72.50 70.37 1lm8 s THR 88 CO 0.31 -0.86 1.81 -0.70 -0.54 0.00 0.00 174.62 174.64 1lm8 s GLU 89 N -4.72 4.16 -0.16 3.99 2.12 -1.26 -4.95 118.70 117.88 1lm8 s GLU 89 Ca 0.58 2.49 -0.19 0.00 0.36 0.00 0.00 54.97 58.21 1lm8 s GLU 89 Cb -0.13 -3.81 -0.03 0.00 0.26 0.00 0.00 34.13 30.42 1lm8 s GLU 89 CO 0.47 -0.85 0.55 0.42 -0.54 0.00 0.00 175.26 175.30 1lm8 s ILE 90 N 3.38 5.11 0.64 -3.70 1.01 -1.26 -5.07 121.20 121.30 1lm8 s ILE 90 Ca 0.81 1.05 -0.09 0.00 0.00 0.00 0.00 60.65 62.42 1lm8 s ILE 90 Cb -0.42 -3.88 0.01 0.00 0.01 0.00 0.00 42.46 38.18 1lm8 s ILE 90 CO 0.36 0.21 1.00 -2.16 0.00 0.00 0.00 174.94 174.35 1lm8 s PRO 91 N 1.32 2.97 0.41 2.79 0.04 -1.26 -5.03 135.00 136.24 1lm8 s PRO 91 Ca 0.27 0.28 -0.24 0.00 0.04 0.00 0.00 61.00 61.35 1lm8 s PRO 91 Cb -0.16 -2.14 -0.08 0.00 0.04 0.00 0.00 34.50 32.16 1lm8 s PRO 91 CO 0.11 -0.83 1.15 -2.00 0.04 0.00 0.00 177.00 175.46 1lm8 s GLU 92 N -5.17 4.01 -0.34 4.56 2.56 -1.26 -4.98 118.70 118.08 1lm8 s GLU 92 Ca 0.56 1.76 -0.23 0.00 0.00 0.00 0.00 54.97 57.05 1lm8 s GLU 92 Cb -0.11 -2.59 0.01 0.00 2.00 0.00 0.00 34.13 33.44 1lm8 s GLU 92 CO 0.49 -0.34 0.79 0.12 -0.56 0.00 0.00 175.26 175.76 1lm8 s PHE 93 N -1.49 3.15 0.19 5.30 5.36 -1.26 -5.02 117.98 124.20 1lm8 s PHE 93 Ca 0.59 0.66 -0.30 0.00 -0.96 0.00 0.00 56.93 56.92 1lm8 s PHE 93 Cb -0.29 -3.34 -0.08 0.00 -0.34 0.00 0.00 43.02 38.98 1lm8 s PHE 93 CO 0.36 -0.67 1.14 -1.25 -1.46 0.00 0.00 175.22 173.34 1lm8 s PRO 94 N 3.06 4.55 -0.15 10.12 0.04 -1.26 -5.04 135.00 146.31 1lm8 s PRO 94 Ca 0.32 1.80 -0.05 0.00 0.04 0.00 0.00 61.00 63.11 1lm8 s PRO 94 Cb -0.13 -3.25 0.06 0.00 0.04 0.00 0.00 34.50 31.21 1lm8 s PRO 94 CO 0.15 0.01 0.08 0.42 0.04 0.00 0.00 177.00 177.70 1lm8 s ILE 95 N -0.21 -0.08 0.34 0.56 1.01 -1.26 -5.13 121.20 116.43 1lm8 s ILE 95 Ca 0.51 -0.08 -0.29 0.00 0.00 0.00 0.00 60.65 60.79 1lm8 s ILE 95 Cb -0.31 -0.52 -0.10 0.00 0.01 0.00 0.00 42.46 41.54 1lm8 s ILE 95 CO 0.36 -0.21 1.34 0.00 0.00 0.00 0.00 174.94 176.43 1lm8 s ALA 96 N 2.14 3.51 0.33 9.38 0.00 -1.26 -4.90 121.76 130.97 1lm8 s ALA 96 Ca 0.02 1.32 0.10 0.00 0.00 0.00 0.00 51.96 53.41 1lm8 s ALA 96 Cb -0.15 -3.50 0.89 0.00 0.00 0.00 0.00 23.12 20.35 1lm8 s ALA 96 CO -0.08 -0.72 1.76 -1.35 0.00 0.00 0.00 175.76 175.37 1lm8 h PRO 97 N 3.30 0.58 0.00 0.00 0.11 -2.01 -1.94 132.00 132.04 1lm8 h PRO 97 Ca -0.49 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.58 1lm8 h PRO 97 Cb 1.23 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.21 1lm8 h PRO 97 CO 0.65 0.38 0.00 -0.85 -0.21 0.00 0.00 178.00 177.98 1lm8 n GLU 98 N -4.78 0.03 0.00 1.05 0.00 -1.26 -2.82 120.64 112.87 1lm8 n GLU 98 Ca 0.25 0.20 0.05 0.00 0.00 0.00 0.00 57.16 57.66 1lm8 n GLU 98 Cb 0.71 -1.55 -0.01 0.00 0.00 0.00 0.00 31.44 30.59 1lm8 n GLU 98 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.13 177.57 1lm8 n ILE 99 N -1.62 0.00 -0.18 3.84 -5.35 -0.75 -4.76 119.36 110.55 1lm8 n ILE 99 Ca 0.04 -0.38 -0.00 0.00 -0.27 0.00 0.00 62.75 62.14 1lm8 n ILE 99 Cb 0.23 1.10 0.09 0.00 -1.74 0.00 0.00 39.64 39.32 1lm8 n ILE 99 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1lm8 h ALA 100 N 1.68 0.62 -0.29 -1.28 0.00 -1.34 -0.37 119.26 118.27 1lm8 h ALA 100 Ca 0.00 0.13 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 1lm8 h ALA 100 Cb 0.32 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1lm8 h ALA 100 CO 0.00 -0.33 0.03 -0.07 0.00 0.00 0.00 179.25 178.88 1lm8 h LEU 101 N 0.21 0.48 -0.79 0.00 3.38 -1.86 -0.63 115.31 116.11 1lm8 h LEU 101 Ca 0.29 -0.28 -0.09 0.00 0.09 0.00 0.00 57.88 57.89 1lm8 h LEU 101 Cb 0.43 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 1lm8 h LEU 101 CO -0.40 0.64 -0.03 -0.33 0.09 0.00 0.00 178.44 178.41 1lm8 h GLU 102 N 0.31 0.88 -0.38 1.13 5.08 -1.85 -1.90 114.58 117.85 1lm8 h GLU 102 Ca 0.09 -0.27 -0.10 0.00 -1.00 0.00 0.00 59.36 58.08 1lm8 h GLU 102 Cb 0.38 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 1lm8 h GLU 102 CO 0.01 0.90 -0.18 1.25 -1.00 0.00 0.00 179.01 179.99 1lm8 h LEU 103 N 0.81 0.72 -0.50 1.33 6.46 -0.95 -1.37 115.31 121.81 1lm8 h LEU 103 Ca 0.15 -0.24 -0.05 0.00 -0.12 0.00 0.00 57.88 57.62 1lm8 h LEU 103 Cb 0.53 -0.20 -0.02 0.00 -0.73 0.00 0.00 40.66 40.24 1lm8 h LEU 103 CO 0.03 0.90 0.13 0.25 -0.62 0.00 0.00 178.44 179.13 1lm8 h LEU 104 N 0.64 0.76 -0.91 2.25 7.12 -0.80 0.67 115.31 125.03 1lm8 h LEU 104 Ca 0.10 -0.23 -0.08 0.00 0.13 0.00 0.00 57.88 57.80 1lm8 h LEU 104 Cb 0.66 -0.20 -0.02 0.00 -0.53 0.00 0.00 40.66 40.57 1lm8 h LEU 104 CO 0.05 0.79 -0.09 0.24 -0.13 0.00 0.00 178.44 179.30 1lm8 h MET 105 N 0.69 0.70 -0.31 1.25 2.86 -1.14 -1.41 114.93 117.57 1lm8 h MET 105 Ca 0.16 -0.21 -0.16 0.00 -2.06 0.00 0.00 59.70 57.43 1lm8 h MET 105 Cb 0.32 -0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.91 1lm8 h MET 105 CO 0.00 0.78 -0.42 0.00 1.06 0.00 0.00 176.91 178.33 1lm8 h ALA 106 N 1.26 0.47 -0.70 6.32 0.00 -0.90 -1.63 119.26 124.09 1lm8 h ALA 106 Ca 0.12 -0.46 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1lm8 h ALA 106 Cb 0.53 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1lm8 h ALA 106 CO 0.03 0.59 0.30 0.00 0.00 0.00 0.00 179.25 180.17 1lm8 h ALA 107 N 0.71 1.22 -0.17 0.00 0.00 -0.68 0.32 119.26 120.66 1lm8 h ALA 107 Ca 0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1lm8 h ALA 107 Cb 1.01 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1lm8 h ALA 107 CO 0.10 0.58 0.02 -0.97 0.00 0.00 0.00 179.25 178.98 1lm8 h ASN 108 N 1.00 0.27 -0.57 0.00 -1.24 -1.20 -0.52 115.58 113.32 1lm8 h ASN 108 Ca 0.24 -0.27 -0.03 0.00 0.71 0.00 0.00 56.30 56.95 1lm8 h ASN 108 Cb 0.15 -0.07 -0.03 0.00 0.73 0.00 0.00 38.32 39.11 1lm8 h ASN 108 CO -0.03 0.48 0.25 0.15 -1.29 0.00 0.00 177.43 176.99 1lm8 h PHE 109 N 0.06 0.85 -0.00 0.67 3.57 -0.84 -2.88 116.94 118.36 1lm8 h PHE 109 Ca 0.05 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1lm8 h PHE 109 Cb 0.32 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 38.81 1lm8 h PHE 109 CO 0.02 0.67 -0.13 1.28 -2.23 0.00 0.00 178.31 177.92 1lm8 n LEU 110 N -4.52 0.26 -3.32 0.59 4.77 0.11 -4.79 117.00 110.10 1lm8 n LEU 110 Ca 0.03 0.20 -0.16 0.00 -0.03 0.00 0.00 56.01 56.06 1lm8 n LEU 110 Cb 0.14 -0.31 0.05 0.00 -2.33 0.00 0.00 43.42 40.97 1lm8 n LEU 110 CO 0.38 0.05 0.07 -0.67 -1.33 0.00 0.00 177.39 175.89 1lm8 n ASP 111 N -1.27 -6.58 0.00 -1.43 2.03 -0.24 -1.92 116.55 107.14 1lm8 n ASP 111 Ca 0.11 -0.65 0.00 0.00 0.52 0.00 0.00 54.79 54.77 1lm8 n ASP 111 Cb 0.30 -4.74 0.00 0.00 -0.72 0.00 0.00 41.12 35.96 1lm8 n ASP 111 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28