#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x23 s GLY -5 N 0.00 1.78 0.46 -0.72 0.00 -1.26 -5.09 107.32 102.50 1x23 s GLY -5 Ca 0.00 -1.21 -0.21 0.00 0.00 0.00 0.00 44.72 43.31 1x23 s GLY -5 CO 0.00 -0.88 1.00 -0.45 0.00 0.00 0.00 173.10 172.78 1x23 s SER -4 N -4.46 6.60 0.60 1.64 0.15 -1.26 -4.94 113.70 112.04 1x23 s SER -4 Ca 0.58 1.85 0.37 0.00 0.70 0.00 0.00 55.95 59.44 1x23 s SER -4 Cb -0.10 -2.55 1.94 0.00 -1.71 0.00 0.00 66.02 63.59 1x23 s SER -4 CO 0.40 -0.60 2.22 -0.65 1.20 0.00 0.00 173.24 175.82 1x23 h PRO -3 N 1.77 0.00 -0.07 5.44 0.11 -1.99 -0.03 132.00 137.24 1x23 h PRO -3 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1x23 h PRO -3 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1x23 h PRO -3 CO 0.60 0.03 0.00 -0.85 -0.21 0.00 0.00 178.00 177.57 1x23 n GLU -2 N -3.34 1.55 -0.14 1.05 0.28 -1.26 -4.33 120.64 114.46 1x23 n GLU -2 Ca -0.02 -0.81 -0.09 0.00 -0.16 0.00 0.00 57.16 56.08 1x23 n GLU -2 Cb 0.15 -1.43 -0.03 0.00 1.43 0.00 0.00 31.44 31.56 1x23 n GLU -2 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 177.13 177.32 1x23 h PHE -1 N 1.80 -1.13 -0.06 -1.84 3.57 -1.35 -0.25 116.94 117.69 1x23 h PHE -1 Ca 0.00 0.07 -0.07 0.00 3.53 0.00 0.00 57.97 61.50 1x23 h PHE -1 Cb 0.39 0.55 -0.01 0.00 2.79 0.00 0.00 35.95 39.67 1x23 h PHE -1 CO 0.04 -0.42 -0.27 0.52 -2.23 0.00 0.00 178.31 175.96 1x23 h MET 1 N -0.29 0.11 -0.12 1.11 2.86 -1.83 -0.69 114.93 116.07 1x23 h MET 1 Ca 0.16 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 57.73 1x23 h MET 1 Cb 0.57 -0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.21 1x23 h MET 1 CO -0.58 0.37 -0.04 0.00 1.06 0.00 0.00 176.91 177.72 1x23 h ALA 2 N 1.63 0.17 -0.45 6.32 0.00 -1.53 -2.40 119.26 123.00 1x23 h ALA 2 Ca 0.02 -0.24 0.02 0.00 0.00 0.00 0.00 54.91 54.70 1x23 h ALA 2 Cb 0.53 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 1x23 h ALA 2 CO 0.04 -0.07 0.28 1.25 0.00 0.00 0.00 179.25 180.74 1x23 h LEU 3 N -0.09 0.45 -0.37 0.00 5.85 -0.68 0.12 115.31 120.59 1x23 h LEU 3 Ca 0.03 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.79 1x23 h LEU 3 Cb 0.48 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.37 1x23 h LEU 3 CO 0.01 0.32 0.13 0.50 -0.34 0.00 0.00 178.44 179.07 1x23 h LYS 4 N 0.56 0.28 -0.24 1.25 3.64 -1.16 -0.24 116.57 120.65 1x23 h LYS 4 Ca 0.18 -0.02 0.01 0.00 -1.27 0.00 0.00 60.65 59.55 1x23 h LYS 4 Cb -0.00 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 31.74 1x23 h LYS 4 CO -0.07 0.18 0.14 -0.09 -2.27 0.00 0.00 179.45 177.34 1x23 h ARG 5 N 0.29 0.28 -0.50 1.90 9.65 -1.03 -2.36 114.38 122.61 1x23 h ARG 5 Ca 0.17 -0.02 -0.03 0.00 -1.10 0.00 0.00 59.98 59.01 1x23 h ARG 5 Cb 0.15 -0.06 -0.02 0.00 -1.39 0.00 0.00 29.97 28.64 1x23 h ARG 5 CO -0.17 0.19 0.21 0.82 2.80 0.00 0.00 179.97 183.81 1x23 h ILE 6 N 0.29 1.21 -0.57 1.20 2.04 -0.56 -1.10 117.51 120.02 1x23 h ILE 6 Ca 0.09 -0.63 0.05 0.00 1.00 0.00 0.00 64.86 65.37 1x23 h ILE 6 Cb -0.01 0.69 -0.05 0.00 -0.74 0.00 0.00 36.82 36.72 1x23 h ILE 6 CO -0.04 0.24 0.31 0.78 0.00 0.00 0.00 178.15 179.44 1x23 h ASN 7 N 0.66 0.46 -0.37 1.72 4.21 -0.99 0.93 115.58 122.20 1x23 h ASN 7 Ca 0.17 0.02 0.02 0.00 1.21 0.00 0.00 56.30 57.73 1x23 h ASN 7 Cb 0.18 -0.07 -0.03 0.00 -1.12 0.00 0.00 38.32 37.28 1x23 h ASN 7 CO -0.02 0.31 0.20 0.50 -1.29 0.00 0.00 177.43 177.13 1x23 h LYS 8 N 0.59 0.39 -0.83 0.81 1.63 -1.17 -1.77 116.57 116.23 1x23 h LYS 8 Ca 0.25 -0.02 0.01 0.00 -0.85 0.00 0.00 60.65 60.03 1x23 h LYS 8 Cb 0.13 -0.09 -0.04 0.00 -0.60 0.00 0.00 32.23 31.63 1x23 h LYS 8 CO -0.15 0.26 0.54 0.93 -3.45 0.00 0.00 179.45 177.57 1x23 h GLU 9 N 0.40 1.10 -0.13 1.90 5.08 -0.87 -1.29 114.58 120.76 1x23 h GLU 9 Ca 0.16 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1x23 h GLU 9 Cb 0.05 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.05 1x23 h GLU 9 CO -0.10 0.73 0.06 1.25 -1.00 0.00 0.00 179.01 179.96 1x23 h LEU 10 N 1.13 0.17 -0.46 1.33 5.85 -0.46 0.18 115.31 123.04 1x23 h LEU 10 Ca 0.30 -0.11 0.06 0.00 0.84 0.00 0.00 57.88 58.97 1x23 h LEU 10 Cb -0.12 -0.04 -0.05 0.00 0.37 0.00 0.00 40.66 40.81 1x23 h LEU 10 CO -0.06 0.23 0.16 0.28 -0.34 0.00 0.00 178.44 178.70 1x23 h SER 11 N 0.09 0.15 -0.50 1.25 0.02 -1.12 0.74 113.55 114.18 1x23 h SER 11 Ca 0.04 0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 61.01 1x23 h SER 11 Cb 0.11 0.05 -0.02 0.00 0.14 0.00 0.00 62.40 62.67 1x23 h SER 11 CO -0.01 0.12 0.15 0.44 -1.14 0.00 0.00 176.83 176.40 1x23 h ASP 12 N 0.32 0.73 -0.45 3.07 3.32 -1.10 -0.87 116.42 121.45 1x23 h ASP 12 Ca 0.22 -0.21 -0.03 0.00 0.02 0.00 0.00 57.03 57.03 1x23 h ASP 12 Cb 0.23 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.57 1x23 h ASP 12 CO -0.23 0.74 0.15 0.25 -1.72 0.00 0.00 179.24 178.43 1x23 h LEU 13 N 0.67 0.65 -0.68 1.55 5.85 -0.70 -0.06 115.31 122.59 1x23 h LEU 13 Ca 0.16 -0.20 0.02 0.00 0.84 0.00 0.00 57.88 58.71 1x23 h LEU 13 Cb 0.28 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.10 1x23 h LEU 13 CO -0.00 0.67 0.43 0.00 -0.34 0.00 0.00 178.44 179.20 1x23 h ALA 14 N 1.00 0.89 -0.01 1.25 0.00 -0.57 -2.04 119.26 119.78 1x23 h ALA 14 Ca 0.15 -0.03 -0.24 0.00 0.00 0.00 0.00 54.91 54.79 1x23 h ALA 14 Cb 0.25 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 17.82 1x23 h ALA 14 CO -0.01 0.21 -0.98 -0.09 0.00 0.00 0.00 179.25 178.39 1x23 h ARG 15 N 0.85 0.55 -2.00 0.00 2.43 -1.01 -3.41 114.38 111.79 1x23 h ARG 15 Ca 0.27 -0.58 -0.46 0.00 -0.81 0.00 0.00 59.98 58.40 1x23 h ARG 15 Cb -0.01 0.16 -0.32 0.00 -0.42 0.00 0.00 29.97 29.39 1x23 h ARG 15 CO -0.10 1.20 -0.82 0.34 -1.51 0.00 0.00 179.97 179.09 1x23 s ASP 16 N -7.17 0.80 0.50 -3.80 2.15 -0.05 -5.10 116.67 104.00 1x23 s ASP 16 Ca -0.08 -2.50 -0.19 0.00 0.43 0.00 0.00 52.55 50.21 1x23 s ASP 16 Cb 0.08 0.25 -0.08 0.00 -0.30 0.00 0.00 42.92 42.87 1x23 s ASP 16 CO 0.89 -0.16 1.03 -2.16 -0.17 0.00 0.00 175.17 174.60 1x23 s PRO 17 N 0.50 3.76 0.45 4.34 0.04 -0.77 -4.68 135.00 138.63 1x23 s PRO 17 Ca 0.29 1.31 -0.25 0.00 0.04 0.00 0.00 61.00 62.39 1x23 s PRO 17 Cb -0.01 -2.09 -0.08 0.00 0.04 0.00 0.00 34.50 32.35 1x23 s PRO 17 CO -0.13 -0.46 1.44 -1.25 0.04 0.00 0.00 177.00 176.64 1x23 s PRO 18 N -3.38 3.69 0.12 0.56 0.04 -1.26 -4.84 135.00 129.93 1x23 s PRO 18 Ca 0.66 2.45 -0.34 0.00 0.04 0.00 0.00 61.00 63.81 1x23 s PRO 18 Cb -0.16 -2.67 -0.17 0.00 0.04 0.00 0.00 34.50 31.54 1x23 s PRO 18 CO 0.22 -0.82 0.97 0.00 0.04 0.00 0.00 177.00 177.41 1x23 n ALA 19 N -0.17 -2.29 -1.85 8.56 0.00 -1.26 -1.82 120.51 121.67 1x23 n ALA 19 Ca 0.05 0.50 -0.16 0.00 0.00 0.00 0.00 53.44 53.84 1x23 n ALA 19 Cb 0.41 -1.83 -0.04 0.00 0.00 0.00 0.00 19.45 17.99 1x23 n ALA 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1x23 n GLN 20 N 1.49 -1.16 -4.38 0.00 6.02 -1.26 -4.95 117.38 113.14 1x23 n GLN 20 Ca 0.17 0.91 -0.20 0.00 -0.01 0.00 0.00 57.00 57.88 1x23 n GLN 20 Cb 0.19 -5.17 -0.10 0.00 1.02 0.00 0.00 30.24 26.18 1x23 n GLN 20 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1x23 s SER 22 N -3.37 -0.44 -0.09 0.00 1.04 -0.58 -4.76 113.70 105.50 1x23 s SER 22 Ca 0.25 0.04 -0.30 0.00 0.48 0.00 0.00 55.95 56.41 1x23 s SER 22 Cb -0.01 0.52 0.10 0.00 0.10 0.00 0.00 66.02 66.73 1x23 s SER 22 CO 0.09 -0.82 0.84 0.00 0.98 0.00 0.00 173.24 174.33 1x23 s ALA 23 N -3.08 -1.84 0.00 5.32 0.00 -1.26 -0.58 121.76 120.31 1x23 s ALA 23 Ca -0.02 1.38 0.00 0.00 0.00 0.00 0.00 51.96 53.32 1x23 s ALA 23 Cb -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 23.12 22.86 1x23 s ALA 23 CO -0.07 -0.39 0.00 0.41 0.00 0.00 0.00 175.76 175.71 1x23 n GLY 24 N 0.66 -0.54 3.68 0.00 0.00 -0.77 -4.91 105.19 103.31 1x23 n GLY 24 Ca -0.14 -0.95 -0.43 0.00 0.00 0.00 0.00 46.02 44.50 1x23 n GLY 24 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1x23 n PRO 25 N -0.02 2.02 -4.51 1.61 -0.02 -1.26 -1.16 135.00 131.66 1x23 n PRO 25 Ca 0.00 0.71 -0.34 0.00 -2.02 0.00 0.00 63.50 61.85 1x23 n PRO 25 Cb 0.00 -2.29 -0.11 0.00 -0.02 0.00 0.00 33.50 31.08 1x23 n PRO 25 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1x23 s VAL 26 N -0.86 3.85 -1.48 -1.45 -7.23 -0.42 -4.63 120.40 108.16 1x23 s VAL 26 Ca 0.59 -0.40 -0.01 0.00 -1.81 0.00 0.00 61.98 60.34 1x23 s VAL 26 Cb -0.60 -2.62 0.00 0.00 0.56 0.00 0.00 36.38 33.72 1x23 s VAL 26 CO 0.59 0.56 0.16 0.61 -0.31 0.00 0.00 175.10 176.71 1x23 n GLY 27 N 2.77 -0.37 2.70 2.32 0.00 -1.26 -2.92 105.19 108.42 1x23 n GLY 27 Ca -0.18 -0.09 -0.15 0.00 0.00 0.00 0.00 46.02 45.61 1x23 n GLY 27 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1x23 n ASP 28 N -1.60 -5.57 -4.48 1.61 8.00 -1.26 -4.97 116.55 108.28 1x23 n ASP 28 Ca -0.18 0.37 -0.43 0.00 0.71 0.00 0.00 54.79 55.26 1x23 n ASP 28 Cb 0.65 -4.43 -0.08 0.00 -0.02 0.00 0.00 41.12 37.24 1x23 n ASP 28 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1x23 s ASP 29 N -2.53 6.24 0.67 -2.24 -1.08 -1.15 -4.93 116.67 111.64 1x23 s ASP 29 Ca 0.00 -0.63 0.45 0.00 -0.52 0.00 0.00 52.55 51.84 1x23 s ASP 29 Cb 0.00 -2.26 2.42 0.00 -1.46 0.00 0.00 42.92 41.62 1x23 s ASP 29 CO 0.00 -0.69 2.37 -0.03 0.52 0.00 0.00 175.17 177.33 1x23 h MET 30 N 8.82 0.00 -0.01 4.34 1.85 -1.93 -2.26 114.93 125.73 1x23 h MET 30 Ca -0.26 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 58.83 1x23 h MET 30 Cb 1.10 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.13 1x23 h MET 30 CO 0.85 0.00 -0.22 1.19 -0.40 0.00 0.00 176.91 178.34 1x23 n PHE 31 N -3.07 0.00 -3.86 1.39 3.72 -1.26 -4.76 117.46 109.61 1x23 n PHE 31 Ca -0.03 0.00 -0.29 0.00 -0.05 0.00 0.00 57.45 57.08 1x23 n PHE 31 Cb 0.07 -0.08 -0.16 0.00 -0.94 0.00 0.00 39.48 38.38 1x23 n PHE 31 CO 0.00 0.00 0.00 -1.58 -0.05 0.00 0.00 176.76 175.13 1x23 s HIS 32 N -2.37 1.95 0.32 1.38 2.46 -0.85 -0.80 115.29 117.37 1x23 s HIS 32 Ca 0.27 -1.49 0.09 0.00 0.47 0.00 0.00 55.06 54.40 1x23 s HIS 32 Cb 0.20 -1.44 -0.05 0.00 -0.13 0.00 0.00 32.58 31.16 1x23 s HIS 32 CO 0.48 -0.73 -0.01 -1.58 -2.47 0.00 0.00 174.74 170.43 1x23 s TRP 33 N 1.55 2.55 0.06 3.88 0.52 0.06 -1.31 118.94 126.25 1x23 s TRP 33 Ca -0.03 -0.38 0.09 0.00 0.02 0.00 0.00 56.10 55.80 1x23 s TRP 33 Cb -0.18 -1.38 -0.03 0.00 -1.15 0.00 0.00 33.47 30.72 1x23 s TRP 33 CO -0.08 0.52 -0.25 -1.14 0.02 0.00 0.00 176.95 176.02 1x23 s GLN 34 N -3.69 1.65 0.20 4.98 0.74 -0.31 -1.21 119.66 122.02 1x23 s GLN 34 Ca 0.34 -1.11 0.11 0.00 0.05 0.00 0.00 55.36 54.75 1x23 s GLN 34 Cb -0.02 -1.86 -0.04 0.00 1.10 0.00 0.00 33.01 32.19 1x23 s GLN 34 CO 0.19 0.47 -0.20 0.00 -0.55 0.00 0.00 175.29 175.20 1x23 s ALA 35 N -0.84 2.66 -0.04 1.58 0.00 -0.51 -1.85 121.76 122.76 1x23 s ALA 35 Ca 0.11 -1.64 0.03 0.00 0.00 0.00 0.00 51.96 50.46 1x23 s ALA 35 Cb -0.10 -0.41 0.00 0.00 0.00 0.00 0.00 23.12 22.61 1x23 s ALA 35 CO 0.03 0.41 -0.13 0.95 0.00 0.00 0.00 175.76 177.02 1x23 s THR 36 N -1.80 1.13 -0.12 0.00 -4.23 0.25 -1.09 115.64 109.78 1x23 s THR 36 Ca 0.23 -0.53 0.03 0.00 -1.18 0.00 0.00 61.69 60.24 1x23 s THR 36 Cb -0.08 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.77 1x23 s THR 36 CO 0.12 0.34 -0.23 -0.63 -0.54 0.00 0.00 174.62 173.68 1x23 s ILE 37 N 0.28 2.06 0.03 2.99 1.01 -0.06 -1.52 121.20 125.99 1x23 s ILE 37 Ca -0.07 -1.00 -0.21 0.00 0.00 0.00 0.00 60.65 59.37 1x23 s ILE 37 Cb -0.12 -1.80 -0.06 0.00 0.01 0.00 0.00 42.46 40.50 1x23 s ILE 37 CO 0.02 0.55 0.62 -0.04 0.00 0.00 0.00 174.94 176.09 1x23 s MET 38 N 0.55 4.32 0.13 2.79 -1.94 -0.44 -0.93 119.30 123.78 1x23 s MET 38 Ca -0.14 0.80 -0.34 0.00 -1.71 0.00 0.00 55.69 54.30 1x23 s MET 38 Cb -0.17 -3.31 -0.14 0.00 2.01 0.00 0.00 34.83 33.22 1x23 s MET 38 CO 0.04 0.44 1.59 0.41 -0.01 0.00 0.00 175.02 177.49 1x23 n GLY 39 N 2.21 1.11 3.77 -0.03 0.00 -0.41 -4.87 105.19 106.98 1x23 n GLY 39 Ca -0.07 0.68 -0.40 0.00 0.00 0.00 0.00 46.02 46.23 1x23 n GLY 39 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1x23 s PRO 40 N 1.23 3.90 0.57 1.61 0.02 -1.26 -4.22 135.00 136.85 1x23 s PRO 40 Ca 0.81 2.40 0.29 0.00 0.02 0.00 0.00 61.00 64.51 1x23 s PRO 40 Cb -0.70 -2.78 1.48 0.00 0.02 0.00 0.00 34.50 32.52 1x23 s PRO 40 CO 0.40 -0.64 1.93 -0.91 -0.33 0.00 0.00 177.00 177.46 1x23 h ASN 41 N 2.64 0.00 -0.29 2.53 4.21 -1.95 -1.25 115.58 121.48 1x23 h ASN 41 Ca -0.50 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.01 1x23 h ASN 41 Cb 1.25 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.45 1x23 h ASN 41 CO 0.62 0.00 0.00 -0.90 -1.29 0.00 0.00 177.43 175.86 1x23 n ASP 42 N -3.90 2.47 -4.82 5.81 5.68 -1.26 -4.85 116.55 115.69 1x23 n ASP 42 Ca 0.09 -1.86 -0.22 0.00 -0.50 0.00 0.00 54.79 52.30 1x23 n ASP 42 Cb 0.66 -0.19 -0.04 0.00 -1.14 0.00 0.00 41.12 40.41 1x23 n ASP 42 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 1x23 s SER 43 N -1.47 5.47 0.00 -1.12 1.04 -0.47 -4.98 113.70 112.17 1x23 s SER 43 Ca 0.35 -0.28 0.06 0.00 0.48 0.00 0.00 55.95 56.55 1x23 s SER 43 Cb 0.19 -1.37 0.33 0.00 0.10 0.00 0.00 66.02 65.28 1x23 s SER 43 CO 0.28 -0.04 0.80 -0.81 0.98 0.00 0.00 173.24 174.44 1x23 n PRO 44 N -1.17 0.49 -0.04 4.02 -0.04 -1.26 -2.75 135.00 134.24 1x23 n PRO 44 Ca -0.08 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.51 1x23 n PRO 44 Cb 0.58 -1.18 0.28 0.00 -0.04 0.00 0.00 33.50 33.14 1x23 n PRO 44 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1x23 n TYR 45 N -0.68 0.12 -1.66 0.54 4.01 -1.26 -3.51 117.16 114.72 1x23 n TYR 45 Ca 0.04 -0.06 -0.42 0.00 -0.16 0.00 0.00 57.90 57.30 1x23 n TYR 45 Cb 0.02 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.05 1x23 n TYR 45 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 1x23 n GLN 46 N 0.89 1.76 0.00 -0.72 7.27 -1.11 -1.77 117.38 123.71 1x23 n GLN 46 Ca 0.17 0.62 0.00 0.00 0.07 0.00 0.00 57.00 57.86 1x23 n GLN 46 Cb 0.49 -2.21 0.00 0.00 2.41 0.00 0.00 30.24 30.93 1x23 n GLN 46 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1x23 n GLY 47 N 0.94 3.29 3.85 1.69 0.00 -1.26 -4.94 105.19 108.76 1x23 n GLY 47 Ca 0.07 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.77 1x23 n GLY 47 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x23 s GLY 48 N -2.21 2.16 -0.22 -0.02 0.00 -0.73 -4.84 107.32 101.47 1x23 s GLY 48 Ca 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 44.72 44.81 1x23 s GLY 48 CO 0.00 0.34 -0.10 0.14 0.00 0.00 0.00 173.10 173.48 1x23 s VAL 49 N -2.33 2.79 -0.14 1.40 1.01 0.06 -1.28 120.40 121.91 1x23 s VAL 49 Ca 0.57 -0.80 0.01 0.00 0.00 0.00 0.00 61.98 61.75 1x23 s VAL 49 Cb -0.10 -2.29 -0.00 0.00 0.00 0.00 0.00 36.38 33.99 1x23 s VAL 49 CO 0.24 0.39 -0.16 -0.36 0.00 0.00 0.00 175.10 175.21 1x23 s PHE 50 N 1.37 2.75 0.03 5.22 0.08 -0.11 -4.68 117.98 122.64 1x23 s PHE 50 Ca 0.04 -0.97 0.02 0.00 0.12 0.00 0.00 56.93 56.14 1x23 s PHE 50 Cb -0.15 -1.85 -0.04 0.00 -0.57 0.00 0.00 43.02 40.42 1x23 s PHE 50 CO -0.07 -0.41 0.04 -0.06 -0.10 0.00 0.00 175.22 174.62 1x23 s PHE 51 N 0.65 3.14 0.04 0.36 0.08 -1.26 -0.88 117.98 120.11 1x23 s PHE 51 Ca -0.08 0.09 0.03 0.00 0.12 0.00 0.00 56.93 57.09 1x23 s PHE 51 Cb -0.16 -1.66 -0.02 0.00 -0.57 0.00 0.00 43.02 40.62 1x23 s PHE 51 CO 0.02 0.50 -0.09 -0.51 -0.10 0.00 0.00 175.22 175.04 1x23 s LEU 52 N -1.91 2.20 -0.14 -0.37 1.02 -0.25 -0.67 118.68 118.57 1x23 s LEU 52 Ca 0.24 -0.47 -0.08 0.00 0.02 0.00 0.00 54.13 53.84 1x23 s LEU 52 Cb -0.12 -0.28 -0.04 0.00 0.02 0.00 0.00 46.19 45.77 1x23 s LEU 52 CO 0.15 -0.11 0.12 -0.89 0.02 0.00 0.00 176.35 175.64 1x23 s THR 53 N -1.08 5.36 -0.13 5.49 2.01 0.69 -1.42 115.64 126.57 1x23 s THR 53 Ca -0.05 0.16 0.01 0.00 0.31 0.00 0.00 61.69 62.11 1x23 s THR 53 Cb -0.08 -3.37 0.02 0.00 0.01 0.00 0.00 72.50 69.08 1x23 s THR 53 CO 0.01 0.56 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.73 1x23 s ILE 54 N -0.55 1.47 -0.21 1.82 1.01 -0.35 -1.51 121.20 122.88 1x23 s ILE 54 Ca 0.12 -0.59 -0.04 0.00 0.00 0.00 0.00 60.65 60.14 1x23 s ILE 54 Cb -0.12 -1.38 -0.01 0.00 0.01 0.00 0.00 42.46 40.97 1x23 s ILE 54 CO 0.02 0.44 -0.05 -1.00 0.00 0.00 0.00 174.94 174.35 1x23 s HIS 55 N 1.30 2.95 0.02 3.97 3.76 0.31 -0.76 115.29 126.86 1x23 s HIS 55 Ca 0.00 -0.88 -0.22 0.00 -0.15 0.00 0.00 55.06 53.81 1x23 s HIS 55 Cb -0.14 -2.09 -0.06 0.00 1.11 0.00 0.00 32.58 31.41 1x23 s HIS 55 CO -0.07 -0.50 0.64 -0.06 -0.85 0.00 0.00 174.74 173.90 1x23 s PHE 56 N 1.37 3.72 0.71 1.40 0.08 0.02 -0.78 117.98 124.49 1x23 s PHE 56 Ca 0.04 1.29 -0.11 0.00 0.12 0.00 0.00 56.93 58.28 1x23 s PHE 56 Cb -0.14 -2.65 0.01 0.00 -0.57 0.00 0.00 43.02 39.67 1x23 s PHE 56 CO -0.02 0.37 1.06 -1.25 -0.10 0.00 0.00 175.22 175.28 1x23 s PRO 57 N -0.33 2.84 0.54 0.24 0.04 -1.26 -4.90 135.00 132.18 1x23 s PRO 57 Ca 0.33 0.99 0.22 0.00 0.04 0.00 0.00 61.00 62.57 1x23 s PRO 57 Cb -0.19 -1.98 1.48 0.00 0.04 0.00 0.00 34.50 33.85 1x23 s PRO 57 CO 0.19 -1.17 2.18 1.15 0.04 0.00 0.00 177.00 179.39 1x23 h THR 58 N -0.77 0.81 -0.63 1.26 2.02 -1.97 -1.45 112.91 112.19 1x23 h THR 58 Ca -0.44 -0.05 -0.12 0.00 0.77 0.00 0.00 66.41 66.57 1x23 h THR 58 Cb 1.21 1.03 -0.07 0.00 -1.74 0.00 0.00 68.15 68.58 1x23 h THR 58 CO 0.56 0.01 0.15 -0.90 0.37 0.00 0.00 175.52 175.71 1x23 n ASP 59 N -4.23 4.96 -4.62 4.18 3.85 -1.26 -4.53 116.55 114.90 1x23 n ASP 59 Ca -0.03 -3.13 -0.43 0.00 -0.71 0.00 0.00 54.79 50.49 1x23 n ASP 59 Cb 0.10 -0.70 -0.00 0.00 -1.35 0.00 0.00 41.12 39.17 1x23 n ASP 59 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1x23 n TYR 60 N 0.02 1.41 -0.06 2.11 9.36 -0.55 -0.74 117.16 128.72 1x23 n TYR 60 Ca 0.35 0.60 0.04 0.00 3.32 0.00 0.00 57.90 62.21 1x23 n TYR 60 Cb 1.27 -2.27 0.24 0.00 -0.63 0.00 0.00 39.34 37.95 1x23 n TYR 60 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 1x23 n PRO 61 N 0.41 3.21 -0.00 2.98 -0.04 -1.26 -3.52 135.00 136.78 1x23 n PRO 61 Ca 0.08 -1.86 0.14 0.00 -0.04 0.00 0.00 63.50 61.83 1x23 n PRO 61 Cb 0.36 -1.90 0.63 0.00 -0.04 0.00 0.00 33.50 32.56 1x23 n PRO 61 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 1x23 n PHE 62 N 0.42 0.00 -3.91 0.54 3.72 0.09 -3.80 117.46 114.51 1x23 n PHE 62 Ca 0.16 -0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.46 1x23 n PHE 62 Cb 0.77 0.00 -0.10 0.00 -0.94 0.00 0.00 39.48 39.21 1x23 n PHE 62 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 1x23 s LYS 63 N -2.00 0.40 0.74 -1.08 2.20 -1.24 -4.97 119.74 113.80 1x23 s LYS 63 Ca 0.40 -0.47 -0.12 0.00 -0.36 0.00 0.00 55.97 55.42 1x23 s LYS 63 Cb 0.21 0.16 0.04 0.00 -1.51 0.00 0.00 37.83 36.73 1x23 s LYS 63 CO 0.34 -0.09 1.11 -1.25 -0.36 0.00 0.00 175.35 175.10 1x23 s PRO 64 N -1.38 2.36 0.59 4.03 0.04 -1.26 -4.50 135.00 134.88 1x23 s PRO 64 Ca -0.15 1.30 -0.17 0.00 0.04 0.00 0.00 61.00 62.02 1x23 s PRO 64 Cb -0.08 -1.90 -0.04 0.00 0.04 0.00 0.00 34.50 32.52 1x23 s PRO 64 CO 0.00 -1.58 1.08 -1.25 0.04 0.00 0.00 177.00 175.30 1x23 s PRO 65 N -4.55 3.26 -0.15 0.56 0.04 -1.26 -4.51 135.00 128.39 1x23 s PRO 65 Ca 0.64 1.33 -0.24 0.00 0.04 0.00 0.00 61.00 62.78 1x23 s PRO 65 Cb -0.19 -2.02 -0.02 0.00 0.04 0.00 0.00 34.50 32.31 1x23 s PRO 65 CO 0.50 -0.88 0.74 0.21 0.04 0.00 0.00 177.00 177.62 1x23 s LYS 66 N -3.84 4.32 -0.07 4.56 2.20 0.04 -4.95 119.74 121.99 1x23 s LYS 66 Ca 0.66 0.87 0.02 0.00 -0.36 0.00 0.00 55.97 57.16 1x23 s LYS 66 Cb -0.18 -3.54 0.01 0.00 -1.51 0.00 0.00 37.83 32.61 1x23 s LYS 66 CO 0.34 -0.19 -0.12 0.08 -0.36 0.00 0.00 175.35 175.10 1x23 s VAL 67 N 1.68 1.16 0.00 4.02 1.01 -1.26 -0.53 120.40 126.48 1x23 s VAL 67 Ca 0.36 -0.49 0.01 0.00 0.00 0.00 0.00 61.98 61.86 1x23 s VAL 67 Cb -0.17 -1.06 -0.00 0.00 0.00 0.00 0.00 36.38 35.15 1x23 s VAL 67 CO 0.14 0.36 -0.02 0.00 0.00 0.00 0.00 175.10 175.57 1x23 s ALA 68 N 0.72 0.19 0.41 5.51 0.00 -0.57 -4.38 121.76 123.64 1x23 s ALA 68 Ca -0.14 -0.13 -0.26 0.00 0.00 0.00 0.00 51.96 51.43 1x23 s ALA 68 Cb -0.16 -0.04 -0.09 0.00 0.00 0.00 0.00 23.12 22.84 1x23 s ALA 68 CO 0.03 0.03 1.29 -0.06 0.00 0.00 0.00 175.76 177.06 1x23 s PHE 69 N -0.14 2.84 -0.47 0.00 0.40 0.11 -0.22 117.98 120.49 1x23 s PHE 69 Ca -0.00 1.42 0.06 0.00 -0.60 0.00 0.00 56.93 57.81 1x23 s PHE 69 Cb -0.01 -3.65 -0.02 0.00 0.51 0.00 0.00 43.02 39.84 1x23 s PHE 69 CO -0.00 -2.03 0.41 0.25 0.70 0.00 0.00 175.22 174.55 1x23 n THR 70 N 0.12 0.00 -3.21 0.64 -2.24 0.16 -4.31 114.28 105.44 1x23 n THR 70 Ca 0.04 -0.41 -0.39 0.00 -2.27 0.00 0.00 64.05 61.02 1x23 n THR 70 Cb 0.44 1.05 -0.06 0.00 -2.10 0.00 0.00 70.33 69.66 1x23 n THR 70 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1x23 s THR 71 N -1.20 5.00 0.34 4.28 2.01 -1.10 -4.92 115.64 120.05 1x23 s THR 71 Ca 0.04 1.20 -0.29 0.00 0.31 0.00 0.00 61.69 62.95 1x23 s THR 71 Cb 0.05 -3.92 -0.11 0.00 0.01 0.00 0.00 72.50 68.54 1x23 s THR 71 CO 0.19 0.37 1.43 -0.13 -0.69 0.00 0.00 174.62 175.78 1x23 s ARG 72 N 0.15 4.21 -0.08 4.92 1.81 -1.26 -4.87 118.95 123.82 1x23 s ARG 72 Ca 0.31 2.42 -0.06 0.00 -1.72 0.00 0.00 55.73 56.68 1x23 s ARG 72 Cb -0.17 -3.02 0.03 0.00 -0.45 0.00 0.00 34.95 31.33 1x23 s ARG 72 CO 0.16 -0.41 0.21 -1.50 -0.68 0.00 0.00 175.30 173.08 1x23 s ILE 73 N -0.92 -0.02 -0.45 1.52 2.07 -1.26 -4.72 121.20 117.41 1x23 s ILE 73 Ca 0.53 0.06 -0.19 0.00 -1.41 0.00 0.00 60.65 59.64 1x23 s ILE 73 Cb -0.44 -0.31 0.03 0.00 0.13 0.00 0.00 42.46 41.87 1x23 s ILE 73 CO 0.56 0.03 0.58 -0.47 -1.91 0.00 0.00 174.94 173.73 1x23 s TYR 74 N 0.55 3.09 -0.28 3.50 5.04 -1.26 -4.91 117.35 123.08 1x23 s TYR 74 Ca -0.04 -0.29 -0.23 0.00 -2.44 0.00 0.00 57.07 54.07 1x23 s TYR 74 Cb -0.05 -3.28 0.11 0.00 0.35 0.00 0.00 41.96 39.09 1x23 s TYR 74 CO -0.03 -0.88 0.93 -1.58 -1.34 0.00 0.00 175.55 172.65 1x23 s HIS 75 N 2.58 -0.61 0.49 4.97 2.46 -1.26 -4.74 115.29 119.19 1x23 s HIS 75 Ca 0.17 1.41 0.28 0.00 0.47 0.00 0.00 55.06 57.40 1x23 s HIS 75 Cb -0.16 0.36 1.59 0.00 -0.13 0.00 0.00 32.58 34.24 1x23 s HIS 75 CO 0.15 -0.29 2.15 -1.35 -2.47 0.00 0.00 174.74 172.93 1x23 h PRO 76 N 4.82 0.00 -0.47 2.88 0.11 -1.85 -2.83 132.00 134.65 1x23 h PRO 76 Ca -0.29 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.82 1x23 h PRO 76 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1x23 h PRO 76 CO 0.11 0.07 0.00 0.09 -0.21 0.00 0.00 178.00 178.06 1x23 n ASN 77 N -3.77 3.31 -3.70 -2.05 4.13 -1.26 -1.57 115.26 110.36 1x23 n ASN 77 Ca -0.02 -2.03 -0.22 0.00 1.68 0.00 0.00 54.58 53.99 1x23 n ASN 77 Cb 0.17 -0.33 -0.18 0.00 -1.54 0.00 0.00 39.78 37.90 1x23 n ASN 77 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1x23 s ILE 78 N -1.06 0.06 0.79 2.41 1.01 -1.07 -0.45 121.20 122.89 1x23 s ILE 78 Ca 0.32 0.25 -0.04 0.00 0.00 0.00 0.00 60.65 61.18 1x23 s ILE 78 Cb 0.17 -0.34 0.15 0.00 0.01 0.00 0.00 42.46 42.46 1x23 s ILE 78 CO 0.21 0.15 1.08 0.54 0.00 0.00 0.00 174.94 176.92 1x23 s ASN 79 N 2.10 3.98 0.20 3.58 2.20 -0.82 -4.39 114.94 121.79 1x23 s ASN 79 Ca 0.04 -0.27 0.23 0.00 -0.94 0.00 0.00 52.86 51.92 1x23 s ASN 79 Cb -0.13 0.01 0.91 0.00 -2.00 0.00 0.00 41.25 40.04 1x23 s ASN 79 CO -0.04 -2.12 1.69 -1.20 -2.94 0.00 0.00 177.10 172.49 1x23 n SER 80 N -3.08 0.56 -0.03 3.54 7.64 -1.26 -0.61 113.62 120.37 1x23 n SER 80 Ca 0.16 0.62 0.15 0.00 1.01 0.00 0.00 58.87 60.80 1x23 n SER 80 Cb 0.60 -0.74 0.71 0.00 -1.01 0.00 0.00 64.21 63.77 1x23 n SER 80 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1x23 n ASN 81 N -2.10 0.14 0.00 6.43 3.02 -1.26 -4.92 115.26 116.58 1x23 n ASN 81 Ca 0.03 -0.27 0.00 0.00 -0.03 0.00 0.00 54.58 54.31 1x23 n ASN 81 Cb 0.25 -0.21 0.00 0.00 -0.61 0.00 0.00 39.78 39.21 1x23 n ASN 81 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1x23 n GLY 82 N 1.29 0.77 3.76 7.41 0.00 0.22 -4.74 105.19 113.89 1x23 n GLY 82 Ca 0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.78 1x23 n GLY 82 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x23 s SER 83 N -2.57 5.76 -0.14 1.61 0.01 -1.26 -0.72 113.70 116.39 1x23 s SER 83 Ca 0.00 2.62 0.01 0.00 1.31 0.00 0.00 55.95 59.88 1x23 s SER 83 Cb 0.00 -2.63 -0.00 0.00 0.21 0.00 0.00 66.02 63.60 1x23 s SER 83 CO 0.00 -1.22 -0.16 -0.63 0.41 0.00 0.00 173.24 171.64 1x23 s ILE 84 N -1.36 2.65 -1.14 1.44 1.01 -1.26 -1.94 121.20 120.60 1x23 s ILE 84 Ca 0.66 -0.78 -0.21 0.00 0.00 0.00 0.00 60.65 60.32 1x23 s ILE 84 Cb -0.37 -2.11 0.05 0.00 0.01 0.00 0.00 42.46 40.05 1x23 s ILE 84 CO 0.44 0.52 1.60 0.00 0.00 0.00 0.00 174.94 177.51 1x23 s LEU 86 N 4.96 1.42 0.27 0.00 1.43 -1.26 -5.01 118.68 120.49 1x23 s LEU 86 Ca 0.51 -0.36 -0.00 0.00 -1.03 0.00 0.00 54.13 53.24 1x23 s LEU 86 Cb 0.01 -0.95 0.59 0.00 0.03 0.00 0.00 46.19 45.87 1x23 s LEU 86 CO -0.02 -0.07 1.71 0.44 0.23 0.00 0.00 176.35 178.65 1x23 h ASP 87 N 7.91 0.28 0.38 2.29 3.32 -1.98 -0.64 116.42 128.00 1x23 h ASP 87 Ca -0.32 0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.86 1x23 h ASP 87 Cb 1.14 0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.81 1x23 h ASP 87 CO 0.46 0.05 0.00 2.30 -1.72 0.00 0.00 179.24 180.32 1x23 n ILE 88 N -5.03 1.23 1.04 0.35 -5.35 -1.26 -0.82 119.36 109.52 1x23 n ILE 88 Ca 0.18 0.32 0.11 0.00 -0.27 0.00 0.00 62.75 63.09 1x23 n ILE 88 Cb 0.53 -1.14 0.06 0.00 -1.74 0.00 0.00 39.64 37.35 1x23 n ILE 88 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 1x23 n LEU 89 N -1.54 1.42 0.00 7.28 4.77 -0.25 -3.10 117.00 125.58 1x23 n LEU 89 Ca 0.03 -0.52 0.00 0.00 -0.03 0.00 0.00 56.01 55.48 1x23 n LEU 89 Cb 0.13 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.17 1x23 n LEU 89 CO 0.10 0.29 0.00 0.54 -1.33 0.00 0.00 177.39 176.99 1x23 n ARG 90 N -0.69 0.00 0.07 3.23 1.74 -0.00 -4.91 116.66 116.10 1x23 n ARG 90 Ca 0.08 0.00 0.12 0.00 -0.77 0.00 0.00 57.85 57.28 1x23 n ARG 90 Cb 0.40 0.00 0.29 0.00 -1.02 0.00 0.00 32.46 32.12 1x23 n ARG 90 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1x23 n SER 91 N 0.00 0.72 -1.53 0.55 7.64 -1.14 -4.02 113.62 115.83 1x23 n SER 91 Ca 0.00 0.31 0.10 0.00 1.01 0.00 0.00 58.87 60.28 1x23 n SER 91 Cb 0.00 -0.26 0.35 0.00 -1.01 0.00 0.00 64.21 63.29 1x23 n SER 91 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1x23 n GLN 92 N -2.13 3.62 -1.73 1.43 1.13 -0.91 -4.98 117.38 113.81 1x23 n GLN 92 Ca 0.04 -2.86 -0.40 0.00 -1.94 0.00 0.00 57.00 51.85 1x23 n GLN 92 Cb 0.43 -1.85 0.03 0.00 0.11 0.00 0.00 30.24 28.95 1x23 n GLN 92 CO 0.00 0.00 0.00 1.87 -1.44 0.00 0.00 177.06 177.49 1x23 n TRP 93 N 1.12 2.33 -4.33 1.08 -0.00 -1.18 -4.60 117.44 111.85 1x23 n TRP 93 Ca 0.25 0.45 -0.19 0.00 -0.00 0.00 0.00 57.50 58.02 1x23 n TRP 93 Cb 0.86 -2.39 -0.14 0.00 -0.00 0.00 0.00 31.31 29.64 1x23 n TRP 93 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 177.69 178.14 1x23 s SER 94 N -0.65 1.35 0.00 5.87 0.15 -1.26 -5.02 113.70 114.14 1x23 s SER 94 Ca 0.65 -0.36 0.04 0.00 0.70 0.00 0.00 55.95 56.99 1x23 s SER 94 Cb -0.46 -0.10 0.19 0.00 -1.71 0.00 0.00 66.02 63.95 1x23 s SER 94 CO 0.55 0.04 1.13 -2.65 1.20 0.00 0.00 173.24 173.51 1x23 n PRO 95 N 2.22 0.00 0.18 5.44 -0.02 -1.25 -1.47 135.00 140.10 1x23 n PRO 95 Ca -0.17 0.42 0.06 0.00 -2.02 0.00 0.00 63.50 61.78 1x23 n PRO 95 Cb 0.55 -1.50 0.25 0.00 -0.02 0.00 0.00 33.50 32.78 1x23 n PRO 95 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1x23 h ALA 96 N 2.16 0.88 -2.36 3.55 0.00 -1.96 -3.46 119.26 118.06 1x23 h ALA 96 Ca 0.00 -0.35 -0.50 0.00 0.00 0.00 0.00 54.91 54.05 1x23 h ALA 96 Cb 0.07 -0.06 0.10 0.00 0.00 0.00 0.00 17.79 17.90 1x23 h ALA 96 CO 0.00 0.48 0.36 -0.51 0.00 0.00 0.00 179.25 179.58 1x23 s LEU 97 N -6.76 2.97 0.15 0.00 1.43 -0.54 -5.07 118.68 110.85 1x23 s LEU 97 Ca 0.02 1.52 -0.01 0.00 -1.03 0.00 0.00 54.13 54.63 1x23 s LEU 97 Cb 0.09 -4.32 -0.04 0.00 0.03 0.00 0.00 46.19 41.95 1x23 s LEU 97 CO 0.70 -1.60 0.07 0.42 0.23 0.00 0.00 176.35 176.17 1x23 s THR 98 N -3.08 0.09 0.45 5.49 -4.23 -1.26 -4.98 115.64 108.11 1x23 s THR 98 Ca 0.59 -1.93 0.11 0.00 -1.18 0.00 0.00 61.69 59.28 1x23 s THR 98 Cb -0.14 -2.14 0.28 0.00 1.34 0.00 0.00 72.50 71.84 1x23 s THR 98 CO 0.55 -0.37 2.07 -0.29 -0.54 0.00 0.00 174.62 176.04 1x23 h ILE 99 N 2.81 1.03 -0.80 2.99 6.09 -1.98 -1.39 117.51 126.26 1x23 h ILE 99 Ca -0.35 -0.12 -0.03 0.00 -1.37 0.00 0.00 64.86 62.98 1x23 h ILE 99 Cb 1.21 0.64 -0.04 0.00 0.47 0.00 0.00 36.82 39.10 1x23 h ILE 99 CO 0.58 0.07 0.38 0.28 -3.07 0.00 0.00 178.15 176.38 1x23 h SER 100 N 0.36 1.06 -0.29 2.19 0.02 -1.96 -1.65 113.55 113.29 1x23 h SER 100 Ca 0.14 -0.14 -0.11 0.00 -0.84 0.00 0.00 61.79 60.83 1x23 h SER 100 Cb 0.10 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1x23 h SER 100 CO -0.03 0.91 -0.22 0.11 -1.14 0.00 0.00 176.83 176.46 1x23 h LYS 101 N 1.14 0.77 -0.36 3.45 1.57 -1.69 -1.77 116.57 119.69 1x23 h LYS 101 Ca 0.27 -0.30 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1x23 h LYS 101 Cb 0.14 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.39 1x23 h LYS 101 CO -0.03 0.91 0.18 0.28 -0.57 0.00 0.00 179.45 180.23 1x23 h VAL 102 N 0.67 1.15 -0.32 0.50 2.07 -1.08 -1.77 116.25 117.48 1x23 h VAL 102 Ca 0.09 -0.41 -0.08 0.00 0.82 0.00 0.00 66.70 67.12 1x23 h VAL 102 Cb 0.72 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 1x23 h VAL 102 CO 0.06 0.16 -0.15 -0.07 0.02 0.00 0.00 177.57 177.58 1x23 h LEU 103 N 0.44 0.55 -0.45 2.57 3.38 -1.14 -0.69 115.31 119.97 1x23 h LEU 103 Ca 0.12 -0.16 -0.10 0.00 0.09 0.00 0.00 57.88 57.84 1x23 h LEU 103 Cb 0.09 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1x23 h LEU 103 CO -0.02 0.72 -0.11 0.25 0.09 0.00 0.00 178.44 179.38 1x23 h LEU 104 N 0.51 0.88 -0.79 1.67 5.85 -1.21 -1.26 115.31 120.95 1x23 h LEU 104 Ca 0.09 -0.36 -0.06 0.00 0.84 0.00 0.00 57.88 58.39 1x23 h LEU 104 Cb 0.56 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 1x23 h LEU 104 CO 0.04 1.03 0.23 0.28 -0.34 0.00 0.00 178.44 179.68 1x23 h SER 105 N 0.71 1.06 -0.17 1.25 0.02 -0.95 -1.25 113.55 114.22 1x23 h SER 105 Ca 0.11 -0.20 -0.02 0.00 -0.84 0.00 0.00 61.79 60.85 1x23 h SER 105 Cb 0.65 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.90 1x23 h SER 105 CO 0.04 0.99 0.02 0.40 -1.14 0.00 0.00 176.83 177.14 1x23 h ILE 106 N 1.09 1.23 -0.96 3.27 2.04 -1.03 -1.59 117.51 121.56 1x23 h ILE 106 Ca 0.24 -0.73 0.10 0.00 1.00 0.00 0.00 64.86 65.46 1x23 h ILE 106 Cb 0.30 1.38 -0.08 0.00 -0.74 0.00 0.00 36.82 37.69 1x23 h ILE 106 CO -0.01 0.22 0.60 0.00 0.00 0.00 0.00 178.15 178.97 1x23 h SER 108 N 0.99 0.95 -0.99 0.00 0.87 -1.06 -2.65 113.55 111.66 1x23 h SER 108 Ca 0.46 -0.22 0.02 0.00 -1.23 0.00 0.00 61.79 60.83 1x23 h SER 108 Cb 0.39 -0.25 -0.05 0.00 -0.44 0.00 0.00 62.40 62.04 1x23 h SER 108 CO -0.24 0.92 0.65 0.25 -0.53 0.00 0.00 176.83 177.88 1x23 h LEU 109 N 0.93 1.10 -0.65 2.23 5.85 -0.26 0.66 115.31 125.17 1x23 h LEU 109 Ca 0.20 -0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.86 1x23 h LEU 109 Cb 0.32 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 1x23 h LEU 109 CO -0.00 0.78 0.22 -0.07 -0.34 0.00 0.00 178.44 179.02 1x23 h LEU 110 N 1.29 0.93 -0.84 2.25 3.38 -0.99 -1.81 115.31 119.52 1x23 h LEU 110 Ca 0.38 -0.20 -0.12 0.00 0.09 0.00 0.00 57.88 58.03 1x23 h LEU 110 Cb -0.07 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.42 1x23 h LEU 110 CO -0.10 0.89 -0.58 0.00 0.09 0.00 0.00 178.44 178.74 1x23 s ASP 112 N -6.85 1.08 0.59 0.00 1.01 0.20 -4.88 116.67 107.82 1x23 s ASP 112 Ca -0.01 -2.63 -0.19 0.00 0.71 0.00 0.00 52.55 50.42 1x23 s ASP 112 Cb 0.13 0.04 -0.05 0.00 1.01 0.00 0.00 42.92 44.05 1x23 s ASP 112 CO 0.76 -0.17 1.07 -2.65 0.21 0.00 0.00 175.17 174.38 1x23 n PRO 113 N 3.11 1.07 -3.43 8.23 -0.02 -0.73 -4.43 135.00 138.81 1x23 n PRO 113 Ca 0.24 0.41 -0.43 0.00 -2.02 0.00 0.00 63.50 61.70 1x23 n PRO 113 Cb 0.48 -2.26 -0.03 0.00 -0.02 0.00 0.00 33.50 31.66 1x23 n PRO 113 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1x23 s ASN 114 N -1.18 6.56 0.40 2.55 3.04 -1.26 -4.92 114.94 120.14 1x23 s ASN 114 Ca 0.75 -3.09 0.29 0.00 0.04 0.00 0.00 52.86 50.85 1x23 s ASN 114 Cb -0.42 -2.11 1.25 0.00 -1.54 0.00 0.00 41.25 38.42 1x23 s ASN 114 CO 0.47 -0.41 1.86 1.55 -3.04 0.00 0.00 177.10 177.53 1x23 h PRO 115 N 7.14 0.00 0.00 0.43 0.13 -1.93 -1.66 132.00 136.11 1x23 h PRO 115 Ca 0.11 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 1x23 h PRO 115 Cb 0.95 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.08 1x23 h PRO 115 CO 0.82 0.00 0.00 -0.25 -0.23 0.00 0.00 178.00 178.34 1x23 n ASP 116 N -2.62 0.00 -3.75 1.44 8.00 -1.26 -4.00 116.55 114.35 1x23 n ASP 116 Ca 0.01 0.43 -0.28 0.00 0.71 0.00 0.00 54.79 55.66 1x23 n ASP 116 Cb 0.23 -0.47 -0.11 0.00 -0.02 0.00 0.00 41.12 40.74 1x23 n ASP 116 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1x23 n ASP 117 N -1.47 2.10 -4.72 -2.24 2.03 -0.62 -5.11 116.55 106.51 1x23 n ASP 117 Ca 0.08 -3.00 -0.38 0.00 0.52 0.00 0.00 54.79 52.01 1x23 n ASP 117 Cb 0.32 -0.70 -0.06 0.00 -0.72 0.00 0.00 41.12 39.96 1x23 n ASP 117 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 1x23 s PRO 118 N -1.10 4.35 0.05 -0.67 0.04 -1.26 -4.75 135.00 131.67 1x23 s PRO 118 Ca 0.27 0.50 0.17 0.00 0.04 0.00 0.00 61.00 61.99 1x23 s PRO 118 Cb -0.01 -3.44 -0.14 0.00 0.04 0.00 0.00 34.50 30.95 1x23 s PRO 118 CO -0.17 0.15 0.78 1.28 0.04 0.00 0.00 177.00 179.07 1x23 n LEU 119 N 3.67 0.78 -3.74 -3.56 4.77 -0.61 -4.54 117.00 113.77 1x23 n LEU 119 Ca -0.06 0.34 -0.29 0.00 -0.03 0.00 0.00 56.01 55.97 1x23 n LEU 119 Cb 0.52 0.09 -0.12 0.00 -2.33 0.00 0.00 43.42 41.57 1x23 n LEU 119 CO 0.44 0.14 -0.18 -0.69 -1.33 0.00 0.00 177.39 175.77 1x23 s VAL 120 N -2.94 1.85 0.35 4.08 1.01 -0.88 -4.88 120.40 118.99 1x23 s VAL 120 Ca -0.03 -3.26 0.13 0.00 0.00 0.00 0.00 61.98 58.82 1x23 s VAL 120 Cb 0.09 -2.25 0.34 0.00 0.00 0.00 0.00 36.38 34.56 1x23 s VAL 120 CO 0.82 -0.99 1.74 -0.65 0.00 0.00 0.00 175.10 176.02 1x23 h PRO 121 N 6.03 0.48 -0.75 2.72 0.11 -1.84 -1.27 132.00 137.49 1x23 h PRO 121 Ca 0.09 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 66.16 1x23 h PRO 121 Cb 0.86 -0.11 -0.04 0.00 0.11 0.00 0.00 31.00 31.83 1x23 h PRO 121 CO 0.57 0.32 0.43 0.93 -0.21 0.00 0.00 178.00 180.04 1x23 h GLU 122 N 0.50 1.03 -0.36 1.05 3.07 -1.97 0.19 114.58 118.09 1x23 h GLU 122 Ca 0.64 -0.11 -0.16 0.00 -0.50 0.00 0.00 59.36 59.23 1x23 h GLU 122 Cb 1.37 -0.21 -0.00 0.00 -0.84 0.00 0.00 28.75 29.07 1x23 h GLU 122 CO -0.42 0.74 -0.39 0.82 -1.40 0.00 0.00 179.01 178.36 1x23 h ILE 123 N 1.03 1.27 -0.51 3.13 2.04 -1.65 -1.46 117.51 121.37 1x23 h ILE 123 Ca 0.27 -1.57 0.03 0.00 1.00 0.00 0.00 64.86 64.59 1x23 h ILE 123 Cb -0.00 1.43 -0.04 0.00 -0.74 0.00 0.00 36.82 37.47 1x23 h ILE 123 CO -0.05 0.52 0.29 0.00 0.00 0.00 0.00 178.15 178.92 1x23 h ALA 124 N 0.75 0.65 -0.68 1.87 0.00 -0.79 0.72 119.26 121.78 1x23 h ALA 124 Ca 0.05 -0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1x23 h ALA 124 Cb 0.99 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.62 1x23 h ALA 124 CO 0.10 -0.02 0.26 -0.09 0.00 0.00 0.00 179.25 179.50 1x23 h ARG 125 N 0.57 1.01 -0.22 0.00 2.43 -0.42 -1.67 114.38 116.09 1x23 h ARG 125 Ca 0.21 -0.18 -0.06 0.00 -0.81 0.00 0.00 59.98 59.15 1x23 h ARG 125 Cb 0.05 -0.17 -0.01 0.00 -0.42 0.00 0.00 29.97 29.43 1x23 h ARG 125 CO -0.11 0.84 -0.08 0.82 -1.51 0.00 0.00 179.97 179.92 1x23 h ILE 126 N 0.99 1.30 -0.99 1.20 2.04 -0.94 -1.05 117.51 120.05 1x23 h ILE 126 Ca 0.23 -1.12 0.18 0.00 1.00 0.00 0.00 64.86 65.14 1x23 h ILE 126 Cb 0.21 1.58 -0.10 0.00 -0.74 0.00 0.00 36.82 37.76 1x23 h ILE 126 CO -0.02 0.34 0.60 0.22 0.00 0.00 0.00 178.15 179.30 1x23 h TYR 127 N 0.16 1.06 0.18 1.37 3.20 -0.53 0.16 116.97 122.56 1x23 h TYR 127 Ca 0.05 0.03 -0.30 0.00 3.14 0.00 0.00 58.73 61.65 1x23 h TYR 127 Cb 0.56 -0.32 0.02 0.00 1.54 0.00 0.00 36.73 38.53 1x23 h TYR 127 CO 0.06 0.27 -1.38 0.87 -1.64 0.00 0.00 178.16 176.33 1x23 h LYS 128 N 0.79 0.37 0.00 1.82 1.57 -1.20 -3.37 116.57 116.55 1x23 h LYS 128 Ca 0.56 -0.64 -0.25 0.00 -1.87 0.00 0.00 60.65 58.45 1x23 h LYS 128 Cb 0.81 0.24 -0.05 0.00 0.08 0.00 0.00 32.23 33.31 1x23 h LYS 128 CO -0.36 1.29 -2.05 0.25 -0.57 0.00 0.00 179.45 178.01 1x23 n THR 129 N -3.59 0.94 -3.31 -0.16 -2.24 -0.41 -4.74 114.28 100.77 1x23 n THR 129 Ca -0.13 -0.64 -0.26 0.00 -2.27 0.00 0.00 64.05 60.76 1x23 n THR 129 Cb 1.06 -0.49 -0.09 0.00 -2.10 0.00 0.00 70.33 68.71 1x23 n THR 129 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1x23 n ASP 130 N -2.52 -0.17 0.05 3.42 -0.08 0.03 -4.99 116.55 112.28 1x23 n ASP 130 Ca -0.23 -2.52 -0.00 0.00 -1.51 0.00 0.00 54.79 50.53 1x23 n ASP 130 Cb 0.94 -0.59 0.30 0.00 2.34 0.00 0.00 41.12 44.11 1x23 n ASP 130 CO 0.00 0.00 0.00 -0.09 0.12 0.00 0.00 177.20 177.23 1x23 h ARG 131 N 4.93 0.41 -0.58 -0.67 9.65 -1.71 -2.47 114.38 123.93 1x23 h ARG 131 Ca 0.18 -0.11 -0.07 0.00 -1.10 0.00 0.00 59.98 58.89 1x23 h ARG 131 Cb 0.89 -0.05 -0.02 0.00 -1.39 0.00 0.00 29.97 29.40 1x23 h ARG 131 CO 0.41 0.53 0.09 -0.44 2.80 0.00 0.00 179.97 183.36 1x23 h ASP 132 N 0.38 0.89 -0.47 -3.80 3.32 -1.93 -1.36 116.42 113.46 1x23 h ASP 132 Ca 0.07 -0.20 -0.09 0.00 0.02 0.00 0.00 57.03 56.84 1x23 h ASP 132 Cb 0.44 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.74 1x23 h ASP 132 CO 0.02 0.90 -0.06 0.50 -1.72 0.00 0.00 179.24 178.89 1x23 h LYS 133 N 0.89 0.87 -0.59 3.56 3.64 -1.84 -1.99 116.57 121.10 1x23 h LYS 133 Ca 0.18 -0.31 0.01 0.00 -1.27 0.00 0.00 60.65 59.27 1x23 h LYS 133 Cb 0.40 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.12 1x23 h LYS 133 CO 0.01 0.94 0.38 -0.92 -2.27 0.00 0.00 179.45 177.60 1x23 h TYR 134 N 0.72 0.73 -0.86 1.91 3.20 -1.27 -1.22 116.97 120.18 1x23 h TYR 134 Ca 0.13 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.99 1x23 h TYR 134 Cb 0.59 -0.24 -0.04 0.00 1.54 0.00 0.00 36.73 38.57 1x23 h TYR 134 CO 0.04 0.44 0.44 -0.91 -1.64 0.00 0.00 178.16 176.54 1x23 h ASN 135 N 0.78 1.09 0.61 -2.11 2.35 -1.01 -0.42 115.58 116.86 1x23 h ASN 135 Ca 0.22 -0.11 -0.28 0.00 -0.55 0.00 0.00 56.30 55.58 1x23 h ASN 135 Cb -0.06 -0.28 0.00 0.00 0.05 0.00 0.00 38.32 38.04 1x23 h ASN 135 CO -0.06 0.90 -1.28 0.08 -1.65 0.00 0.00 177.43 175.42 1x23 h ARG 136 N 1.21 0.28 -0.18 0.81 0.11 -1.16 -1.09 114.38 114.36 1x23 h ARG 136 Ca 0.30 -0.48 -0.04 0.00 0.10 0.00 0.00 59.98 59.86 1x23 h ARG 136 Cb 0.07 0.18 -0.01 0.00 1.11 0.00 0.00 29.97 31.32 1x23 h ARG 136 CO -0.04 1.22 -0.06 0.82 0.10 0.00 0.00 179.97 182.01 1x23 h ILE 137 N 0.08 1.29 -0.59 0.08 2.04 -1.16 0.02 117.51 119.26 1x23 h ILE 137 Ca -0.15 -1.06 0.12 0.00 1.00 0.00 0.00 64.86 64.77 1x23 h ILE 137 Cb 1.98 1.62 -0.09 0.00 -0.74 0.00 0.00 36.82 39.59 1x23 h ILE 137 CO 0.20 0.32 0.07 0.28 0.00 0.00 0.00 178.15 179.02 1x23 h SER 138 N 0.07 -0.11 -0.77 1.72 0.02 -1.11 -1.05 113.55 112.32 1x23 h SER 138 Ca 0.04 0.13 -0.05 0.00 -0.84 0.00 0.00 61.79 61.07 1x23 h SER 138 Cb 0.51 0.20 -0.03 0.00 0.14 0.00 0.00 62.40 63.22 1x23 h SER 138 CO 0.02 -0.04 0.30 0.03 -1.14 0.00 0.00 176.83 176.00 1x23 h ARG 139 N 0.19 1.17 -0.07 3.45 3.08 -1.08 -1.90 114.38 119.21 1x23 h ARG 139 Ca 0.31 -0.22 -0.00 0.00 0.07 0.00 0.00 59.98 60.14 1x23 h ARG 139 Cb 0.48 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.34 1x23 h ARG 139 CO -0.44 0.95 0.02 1.49 -1.07 0.00 0.00 179.97 180.92 1x23 h GLU 140 N 1.14 0.11 -0.63 0.04 4.81 -0.37 -1.77 114.58 117.90 1x23 h GLU 140 Ca 0.26 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.45 1x23 h GLU 140 Cb 0.23 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.57 1x23 h GLU 140 CO -0.02 0.25 0.33 -1.49 -0.73 0.00 0.00 179.01 177.35 1x23 h TRP 141 N -0.06 0.85 -0.47 0.92 4.06 -1.23 0.09 115.95 120.11 1x23 h TRP 141 Ca 0.02 -0.02 -0.00 0.00 2.06 0.00 0.00 58.89 60.95 1x23 h TRP 141 Cb 0.19 -0.27 -0.02 0.00 -1.00 0.00 0.00 29.16 28.05 1x23 h TRP 141 CO -0.01 0.61 0.29 1.15 -3.56 0.00 0.00 178.44 176.91 1x23 h THR 142 N 0.88 1.14 -0.52 1.49 2.02 -1.19 0.11 112.91 116.83 1x23 h THR 142 Ca 0.22 -0.31 -0.01 0.00 0.77 0.00 0.00 66.41 67.08 1x23 h THR 142 Cb 0.05 0.50 -0.02 0.00 -1.74 0.00 0.00 68.15 66.94 1x23 h THR 142 CO -0.03 0.14 0.30 1.56 0.37 0.00 0.00 175.52 177.86 1x23 h GLN 143 N 0.63 0.72 0.05 6.66 4.20 -0.84 -0.53 115.11 125.99 1x23 h GLN 143 Ca 0.17 -0.07 -0.23 0.00 0.06 0.00 0.00 58.65 58.58 1x23 h GLN 143 Cb -0.02 -0.15 -0.01 0.00 0.30 0.00 0.00 27.48 27.61 1x23 h GLN 143 CO -0.03 0.54 -1.03 0.87 -0.67 0.00 0.00 178.83 178.51 1x23 h LYS 144 N 0.70 0.20 0.00 1.46 6.56 -0.57 -3.36 116.57 121.56 1x23 h LYS 144 Ca 0.19 -0.28 -0.05 0.00 -1.06 0.00 0.00 60.65 59.45 1x23 h LYS 144 Cb 0.01 0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 31.76 1x23 h LYS 144 CO -0.03 1.06 -1.29 0.66 -2.06 0.00 0.00 179.45 177.79 1x23 n TYR 145 N -3.57 0.00 -0.26 -1.35 4.01 0.34 -4.73 117.16 111.60 1x23 n TYR 145 Ca -0.05 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 57.73 1x23 n TYR 145 Cb 0.91 -0.18 0.11 0.00 -0.31 0.00 0.00 39.34 39.86 1x23 n TYR 145 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1x23 n ALA 146 N -1.96 2.21 0.99 -0.72 0.00 -0.22 -4.73 120.51 116.09 1x23 n ALA 146 Ca -0.05 -1.31 0.12 0.00 0.00 0.00 0.00 53.44 52.20 1x23 n ALA 146 Cb 0.43 -0.31 0.10 0.00 0.00 0.00 0.00 19.45 19.66 1x23 n ALA 146 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17