#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aa2 h SER 3 N 0.00 -0.23 -0.79 3.14 0.87 -2.04 0.32 113.55 114.82 1aa2 h SER 3 Ca 0.00 -0.30 0.00 0.00 -1.23 0.00 0.00 61.79 60.27 1aa2 h SER 3 Cb 0.00 0.06 -0.04 0.00 -0.44 0.00 0.00 62.40 61.98 1aa2 h SER 3 CO 0.00 0.30 0.51 0.00 -0.53 0.00 0.00 176.83 177.11 1aa2 h ALA 4 N -0.39 1.01 0.16 6.23 0.00 -2.04 0.50 119.26 124.73 1aa2 h ALA 4 Ca -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1aa2 h ALA 4 Cb 0.51 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1aa2 h ALA 4 CO 0.04 0.44 -0.08 0.87 0.00 0.00 0.00 179.25 180.52 1aa2 h LYS 5 N 1.08 -0.21 -0.94 0.00 1.57 -1.99 -0.34 116.57 115.74 1aa2 h LYS 5 Ca 0.29 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 59.17 1aa2 h LYS 5 Cb -0.10 0.05 -0.07 0.00 0.08 0.00 0.00 32.23 32.19 1aa2 h LYS 5 CO -0.06 0.14 0.59 -0.44 -0.57 0.00 0.00 179.45 179.10 1aa2 h ASP 6 N -0.59 0.89 0.11 0.86 3.32 -0.05 0.26 116.42 121.23 1aa2 h ASP 6 Ca -0.02 0.03 -0.13 0.00 0.02 0.00 0.00 57.03 56.93 1aa2 h ASP 6 Cb 0.44 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.83 1aa2 h ASP 6 CO 0.04 0.53 -0.46 0.00 -1.72 0.00 0.00 179.24 177.63 1aa2 h ALA 7 N 1.47 0.91 -0.30 3.45 0.00 0.08 -1.45 119.26 123.41 1aa2 h ALA 7 Ca 0.43 -0.46 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1aa2 h ALA 7 Cb 0.31 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1aa2 h ALA 7 CO -0.22 0.65 0.11 1.25 0.00 0.00 0.00 179.25 181.04 1aa2 h LEU 8 N 0.33 0.43 -0.35 0.00 5.85 0.10 0.81 115.31 122.48 1aa2 h LEU 8 Ca 0.02 -0.18 0.01 0.00 0.84 0.00 0.00 57.88 58.57 1aa2 h LEU 8 Cb 0.94 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.83 1aa2 h LEU 8 CO 0.08 0.49 0.21 0.25 -0.34 0.00 0.00 178.44 179.13 1aa2 h LEU 9 N 0.34 0.34 -0.55 2.25 5.85 -0.36 -1.10 115.31 122.08 1aa2 h LEU 9 Ca 0.10 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1aa2 h LEU 9 Cb 0.21 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.14 1aa2 h LEU 9 CO -0.01 0.25 0.35 0.25 -0.34 0.00 0.00 178.44 178.94 1aa2 h LEU 10 N 0.43 0.65 -0.24 2.25 5.85 -1.10 0.20 115.31 123.35 1aa2 h LEU 10 Ca 0.14 -0.04 0.06 0.00 0.84 0.00 0.00 57.88 58.88 1aa2 h LEU 10 Cb -0.01 -0.16 -0.07 0.00 0.37 0.00 0.00 40.66 40.79 1aa2 h LEU 10 CO -0.06 0.50 -0.29 -0.25 -0.34 0.00 0.00 178.44 178.00 1aa2 h TRP 11 N 0.75 -0.79 -0.88 1.25 7.01 -0.44 1.52 115.95 124.37 1aa2 h TRP 11 Ca 0.20 0.04 0.05 0.00 2.11 0.00 0.00 58.89 61.29 1aa2 h TRP 11 Cb -0.05 0.38 -0.06 0.00 -2.10 0.00 0.00 29.16 27.34 1aa2 h TRP 11 CO -0.03 -0.36 0.56 0.00 -2.79 0.00 0.00 178.44 175.82 1aa2 h GLN 13 N 1.05 0.89 -0.43 0.00 4.20 0.22 -1.95 115.11 119.09 1aa2 h GLN 13 Ca 0.37 -0.31 -0.15 0.00 0.06 0.00 0.00 58.65 58.62 1aa2 h GLN 13 Cb 0.09 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.79 1aa2 h GLN 13 CO -0.15 0.95 -0.31 0.52 -0.67 0.00 0.00 178.83 179.17 1aa2 h MET 14 N 0.75 0.97 -0.26 1.46 2.86 0.25 -2.83 114.93 118.14 1aa2 h MET 14 Ca 0.13 -0.47 -0.05 0.00 -2.06 0.00 0.00 59.70 57.25 1aa2 h MET 14 Cb 0.58 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 1aa2 h MET 14 CO 0.03 1.14 -0.07 0.87 1.06 0.00 0.00 176.91 179.95 1aa2 h LYS 15 N 0.81 0.41 -0.79 1.72 1.79 -0.62 -2.82 116.57 117.06 1aa2 h LYS 15 Ca 0.08 -0.09 -0.38 0.00 -2.18 0.00 0.00 60.65 58.08 1aa2 h LYS 15 Cb 0.91 -0.06 -0.22 0.00 -1.58 0.00 0.00 32.23 31.27 1aa2 h LYS 15 CO 0.08 0.49 0.41 0.25 -1.08 0.00 0.00 179.45 179.60 1aa2 n THR 16 N -4.27 2.99 -1.79 -0.16 -2.24 -0.74 -4.92 114.28 103.15 1aa2 n THR 16 Ca 0.00 -2.06 -0.41 0.00 -2.27 0.00 0.00 64.05 59.31 1aa2 n THR 16 Cb 0.26 -0.41 -0.01 0.00 -2.10 0.00 0.00 70.33 68.07 1aa2 n THR 16 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1aa2 s ALA 17 N -3.22 3.73 0.00 6.98 0.00 -1.07 -1.42 121.76 126.76 1aa2 s ALA 17 Ca 0.54 1.56 0.00 0.00 0.00 0.00 0.00 51.96 54.06 1aa2 s ALA 17 Cb 0.45 -3.64 0.00 0.00 0.00 0.00 0.00 23.12 19.93 1aa2 s ALA 17 CO 0.09 -0.98 0.00 0.41 0.00 0.00 0.00 175.76 175.28 1aa2 n GLY 18 N 2.05 2.53 3.70 0.00 0.00 -1.26 -5.01 105.19 107.19 1aa2 n GLY 18 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 1aa2 n GLY 18 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1aa2 s TYR 19 N -3.10 3.12 0.51 1.61 1.51 -0.51 -4.96 117.35 115.54 1aa2 s TYR 19 Ca 0.00 1.06 -0.23 0.00 -1.01 0.00 0.00 57.07 56.89 1aa2 s TYR 19 Cb 0.00 -3.53 -0.06 0.00 -0.11 0.00 0.00 41.96 38.26 1aa2 s TYR 19 CO 0.00 -1.82 1.35 -1.25 -1.11 0.00 0.00 175.55 172.71 1aa2 s PRO 20 N 1.93 3.36 -2.07 -1.71 0.04 -1.26 -2.70 135.00 132.59 1aa2 s PRO 20 Ca 0.60 2.21 0.00 0.00 0.04 0.00 0.00 61.00 63.85 1aa2 s PRO 20 Cb -0.29 -2.38 0.00 0.00 0.04 0.00 0.00 34.50 31.87 1aa2 s PRO 20 CO 0.26 -1.00 0.00 0.09 0.04 0.00 0.00 177.00 176.38 1aa2 n ASN 21 N -0.74 -5.62 -4.19 6.66 3.02 -1.26 -4.95 115.26 108.17 1aa2 n ASN 21 Ca 0.09 0.34 -0.30 0.00 -0.03 0.00 0.00 54.58 54.67 1aa2 n ASN 21 Cb 0.45 -4.87 -0.17 0.00 -0.61 0.00 0.00 39.78 34.58 1aa2 n ASN 21 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1aa2 s VAL 22 N -2.85 1.86 -0.35 2.41 1.01 -1.10 -4.83 120.40 116.55 1aa2 s VAL 22 Ca 0.00 -0.92 0.03 0.00 0.00 0.00 0.00 61.98 61.10 1aa2 s VAL 22 Cb 0.00 -1.61 0.16 0.00 0.00 0.00 0.00 36.38 34.93 1aa2 s VAL 22 CO 0.00 0.52 0.43 0.20 0.00 0.00 0.00 175.10 176.24 1aa2 s ASN 23 N 0.27 0.49 -0.45 3.32 0.01 -1.26 -4.86 114.94 112.46 1aa2 s ASN 23 Ca -0.14 -1.02 -0.19 0.00 -0.71 0.00 0.00 52.86 50.79 1aa2 s ASN 23 Cb -0.16 0.97 0.03 0.00 0.41 0.00 0.00 41.25 42.49 1aa2 s ASN 23 CO 0.07 -0.28 0.58 -0.63 -1.51 0.00 0.00 177.10 175.32 1aa2 s ILE 24 N 1.90 4.91 0.00 0.60 1.01 -1.26 -4.73 121.20 123.64 1aa2 s ILE 24 Ca 0.14 -0.14 0.00 0.00 0.00 0.00 0.00 60.65 60.65 1aa2 s ILE 24 Cb -0.12 -4.17 0.00 0.00 0.01 0.00 0.00 42.46 38.17 1aa2 s ILE 24 CO -0.14 -0.58 0.38 1.41 0.00 0.00 0.00 174.94 176.01 1aa2 n HIS 25 N 6.05 0.00 -3.82 3.97 8.25 -1.26 -4.87 115.22 123.54 1aa2 n HIS 25 Ca -0.04 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.41 1aa2 n HIS 25 Cb 0.47 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.59 1aa2 n HIS 25 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1aa2 n ASN 26 N -0.06 -1.00 -2.07 0.41 0.23 -1.26 -5.05 115.26 106.47 1aa2 n ASN 26 Ca 0.00 -1.43 -0.27 0.00 -0.53 0.00 0.00 54.58 52.36 1aa2 n ASN 26 Cb 0.04 1.60 0.06 0.00 -2.08 0.00 0.00 39.78 39.40 1aa2 n ASN 26 CO 0.00 0.00 0.00 0.49 -0.93 0.00 0.00 177.26 176.82 1aa2 n PHE 27 N -0.52 2.80 0.00 -2.53 3.72 -1.26 -4.49 117.46 115.17 1aa2 n PHE 27 Ca 0.00 -2.47 0.00 0.00 -0.05 0.00 0.00 57.45 54.93 1aa2 n PHE 27 Cb 0.38 -0.76 0.00 0.00 -0.94 0.00 0.00 39.48 38.16 1aa2 n PHE 27 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 1aa2 n THR 28 N -0.82 0.00 0.28 4.37 -2.24 -1.26 -4.31 114.28 110.30 1aa2 n THR 28 Ca 0.50 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 62.42 1aa2 n THR 28 Cb 0.87 0.00 0.81 0.00 -2.10 0.00 0.00 70.33 69.91 1aa2 n THR 28 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1aa2 h THR 29 N 0.00 0.58 0.00 4.28 1.35 -1.87 -1.52 112.91 115.73 1aa2 h THR 29 Ca 0.00 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.59 1aa2 h THR 29 Cb 0.00 1.17 0.00 0.00 -1.73 0.00 0.00 68.15 67.59 1aa2 h THR 29 CO 0.00 0.06 0.00 -1.20 -0.25 0.00 0.00 175.52 174.13 1aa2 n SER 30 N -3.79 0.62 -0.06 5.36 7.64 -1.26 -2.93 113.62 119.20 1aa2 n SER 30 Ca -0.02 0.70 0.03 0.00 1.01 0.00 0.00 58.87 60.59 1aa2 n SER 30 Cb 0.16 -0.81 -0.02 0.00 -1.01 0.00 0.00 64.21 62.52 1aa2 n SER 30 CO 0.00 0.00 0.00 0.79 -3.01 0.00 0.00 175.04 172.82 1aa2 n TRP 31 N -2.24 0.00 0.37 1.43 7.02 -0.58 -4.52 117.44 118.92 1aa2 n TRP 31 Ca 0.01 0.00 0.11 0.00 -1.02 0.00 0.00 57.50 56.59 1aa2 n TRP 31 Cb 0.15 0.00 0.46 0.00 -2.42 0.00 0.00 31.31 29.49 1aa2 n TRP 31 CO 0.00 0.00 0.00 2.89 -2.02 0.00 0.00 177.69 178.56 1aa2 n ARG 32 N -0.81 0.15 -0.16 -0.99 1.85 -1.15 -2.29 116.66 113.27 1aa2 n ARG 32 Ca 0.02 0.43 0.11 0.00 -1.00 0.00 0.00 57.85 57.41 1aa2 n ARG 32 Cb 0.10 -1.81 0.19 0.00 -1.05 0.00 0.00 32.46 29.89 1aa2 n ARG 32 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 1aa2 n ASP 33 N -2.10 3.34 0.00 2.89 5.68 -1.26 -4.16 116.55 120.94 1aa2 n ASP 33 Ca 0.02 -1.97 0.00 0.00 -0.50 0.00 0.00 54.79 52.34 1aa2 n ASP 33 Cb 0.19 -0.21 0.00 0.00 -1.14 0.00 0.00 41.12 39.95 1aa2 n ASP 33 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1aa2 n GLY 34 N 1.41 2.43 0.10 6.12 0.00 -0.97 -4.18 105.19 110.10 1aa2 n GLY 34 Ca 0.18 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.07 1aa2 n GLY 34 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1aa2 h MET 35 N 1.67 -0.14 -0.82 1.61 2.86 -1.89 -2.89 114.93 115.33 1aa2 h MET 35 Ca 0.00 0.01 0.11 0.00 -2.06 0.00 0.00 59.70 57.76 1aa2 h MET 35 Cb 0.00 0.03 -0.08 0.00 0.06 0.00 0.00 31.60 31.61 1aa2 h MET 35 CO 0.00 -0.04 0.44 0.00 1.06 0.00 0.00 176.91 178.37 1aa2 h ALA 36 N 0.67 1.19 -0.67 6.32 0.00 -1.88 -0.04 119.26 124.84 1aa2 h ALA 36 Ca -0.02 0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.97 1aa2 h ALA 36 Cb 0.17 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1aa2 h ALA 36 CO 0.03 0.01 0.43 0.74 0.00 0.00 0.00 179.25 180.45 1aa2 h PHE 37 N 0.70 0.81 -0.59 0.00 0.04 -1.87 -1.49 116.94 114.54 1aa2 h PHE 37 Ca 0.42 0.02 -0.10 0.00 2.80 0.00 0.00 57.97 61.10 1aa2 h PHE 37 Cb 0.47 -0.27 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 1aa2 h PHE 37 CO -0.08 0.48 -0.03 -0.91 -0.60 0.00 0.00 178.31 177.18 1aa2 h ASN 38 N 0.86 1.05 -0.99 2.17 2.35 -1.08 -2.04 115.58 117.89 1aa2 h ASN 38 Ca 0.26 -0.31 0.01 0.00 -0.55 0.00 0.00 56.30 55.71 1aa2 h ASN 38 Cb -0.03 -0.28 -0.05 0.00 0.05 0.00 0.00 38.32 38.01 1aa2 h ASN 38 CO -0.08 1.11 0.64 0.00 -1.65 0.00 0.00 177.43 177.45 1aa2 h ALA 39 N 0.99 1.27 -0.62 -0.83 0.00 -0.74 0.48 119.26 119.81 1aa2 h ALA 39 Ca 0.17 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1aa2 h ALA 39 Cb 0.59 -0.40 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 1aa2 h ALA 39 CO 0.04 0.67 0.26 -0.07 0.00 0.00 0.00 179.25 180.14 1aa2 h LEU 40 N 1.35 0.85 0.09 0.00 3.38 -0.81 -1.27 115.31 118.89 1aa2 h LEU 40 Ca 0.36 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 58.16 1aa2 h LEU 40 Cb -0.13 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.40 1aa2 h LEU 40 CO -0.08 0.78 -0.04 0.40 0.09 0.00 0.00 178.44 179.59 1aa2 h ILE 41 N 0.86 1.08 -0.94 1.22 2.04 -0.86 -3.17 117.51 117.74 1aa2 h ILE 41 Ca 0.21 -0.62 0.15 0.00 1.00 0.00 0.00 64.86 65.60 1aa2 h ILE 41 Cb 0.19 1.48 -0.08 0.00 -0.74 0.00 0.00 36.82 37.67 1aa2 h ILE 41 CO -0.02 0.15 0.60 -0.74 0.00 0.00 0.00 178.15 178.14 1aa2 h HIS 42 N -0.40 0.90 -0.88 1.37 2.76 -0.81 1.09 115.15 119.18 1aa2 h HIS 42 Ca -0.01 0.03 0.03 0.00 -2.20 0.00 0.00 60.37 58.21 1aa2 h HIS 42 Cb 0.34 -0.28 -0.05 0.00 1.55 0.00 0.00 27.41 28.97 1aa2 h HIS 42 CO 0.02 0.30 0.58 -0.22 -1.30 0.00 0.00 177.93 177.31 1aa2 h LYS 43 N 0.74 1.10 0.00 5.26 1.63 -1.20 -0.17 116.57 123.93 1aa2 h LYS 43 Ca 0.49 -0.07 -0.26 0.00 -0.85 0.00 0.00 60.65 59.96 1aa2 h LYS 43 Cb 0.76 -0.25 -0.05 0.00 -0.60 0.00 0.00 32.23 32.09 1aa2 h LYS 43 CO -0.25 0.73 -1.78 0.72 -3.45 0.00 0.00 179.45 175.42 1aa2 n HIS 44 N -4.43 0.75 -3.16 1.91 8.25 0.02 -4.67 115.22 113.89 1aa2 n HIS 44 Ca 0.11 0.26 -0.21 0.00 -0.26 0.00 0.00 57.72 57.62 1aa2 n HIS 44 Cb 0.08 -1.10 -0.06 0.00 1.12 0.00 0.00 29.99 30.04 1aa2 n HIS 44 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1aa2 n ARG 45 N -2.91 0.53 0.27 -0.41 5.12 0.35 -4.93 116.66 114.68 1aa2 n ARG 45 Ca -0.18 -2.90 0.17 0.00 -1.93 0.00 0.00 57.85 53.01 1aa2 n ARG 45 Cb 1.00 -1.42 0.91 0.00 -1.16 0.00 0.00 32.46 31.79 1aa2 n ARG 45 CO 0.00 0.00 0.00 -1.00 -1.93 0.00 0.00 177.63 174.70 1aa2 h PRO 46 N 4.63 0.00 0.00 5.56 0.13 -1.20 0.36 132.00 141.49 1aa2 h PRO 46 Ca 0.11 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.21 1aa2 h PRO 46 Cb 0.93 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.06 1aa2 h PRO 46 CO 0.37 0.00 -0.15 0.38 -0.23 0.00 0.00 178.00 178.37 1aa2 h ASP 47 N 0.00 0.00 0.90 1.44 2.03 -1.92 -3.13 116.42 115.74 1aa2 h ASP 47 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1aa2 h ASP 47 Cb 0.12 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.62 1aa2 h ASP 47 CO 0.00 0.15 -0.73 -0.07 -1.03 0.00 0.00 179.24 177.56 1aa2 h LEU 48 N 0.00 0.00 -7.86 0.15 3.38 -1.28 -3.47 115.31 106.23 1aa2 h LEU 48 Ca -0.00 -0.17 -0.23 0.00 0.09 0.00 0.00 57.88 57.57 1aa2 h LEU 48 Cb 0.50 0.00 -0.26 0.00 0.09 0.00 0.00 40.66 41.00 1aa2 h LEU 48 CO 0.02 0.08 -0.72 -0.63 0.09 0.00 0.00 178.44 177.28 1aa2 s ILE 49 N -3.22 0.13 -1.02 1.22 1.01 -1.18 -5.04 121.20 113.09 1aa2 s ILE 49 Ca 0.04 -0.37 -0.04 0.00 0.00 0.00 0.00 60.65 60.28 1aa2 s ILE 49 Cb 0.12 -0.17 0.28 0.00 0.01 0.00 0.00 42.46 42.70 1aa2 s ILE 49 CO 0.74 -0.15 1.21 -0.67 0.00 0.00 0.00 174.94 176.07 1aa2 n ASP 50 N 2.52 5.61 -0.31 3.58 -0.08 -1.26 -4.84 116.55 121.77 1aa2 n ASP 50 Ca -0.16 -3.28 0.30 0.00 -1.51 0.00 0.00 54.79 50.14 1aa2 n ASP 50 Cb 0.58 -1.21 0.66 0.00 2.34 0.00 0.00 41.12 43.49 1aa2 n ASP 50 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1aa2 h PHE 51 N 5.70 0.24 0.00 -0.67 3.04 -1.95 0.14 116.94 123.44 1aa2 h PHE 51 Ca 0.19 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.15 1aa2 h PHE 51 Cb 0.71 -0.07 0.00 0.00 2.56 0.00 0.00 35.95 39.15 1aa2 h PHE 51 CO 0.87 0.02 0.00 -0.44 -2.02 0.00 0.00 178.31 176.74 1aa2 h ASP 52 N 0.14 0.00 1.61 0.41 5.19 -2.01 -2.37 116.42 119.39 1aa2 h ASP 52 Ca 0.56 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.94 1aa2 h ASP 52 Cb 1.93 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 41.44 1aa2 h ASP 52 CO -0.12 0.00 -0.39 0.11 -3.12 0.00 0.00 179.24 175.72 1aa2 h LYS 53 N 0.00 0.00 -6.79 3.56 1.79 -1.14 -3.46 116.57 110.53 1aa2 h LYS 53 Ca 0.00 0.00 -0.51 0.00 -2.18 0.00 0.00 60.65 57.96 1aa2 h LYS 53 Cb 0.18 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 30.85 1aa2 h LYS 53 CO 0.00 0.13 0.50 -0.51 -1.08 0.00 0.00 179.45 178.49 1aa2 s LEU 54 N -6.07 4.52 -0.02 2.94 1.43 -0.90 -5.06 118.68 115.53 1aa2 s LEU 54 Ca 0.04 2.30 0.06 0.00 -1.03 0.00 0.00 54.13 55.50 1aa2 s LEU 54 Cb 0.07 -3.63 -0.01 0.00 0.03 0.00 0.00 46.19 42.65 1aa2 s LEU 54 CO 0.72 -0.22 -0.19 -0.54 0.23 0.00 0.00 176.35 176.35 1aa2 s LYS 55 N -1.29 1.63 0.56 1.70 -0.14 -1.26 -5.02 119.74 115.92 1aa2 s LYS 55 Ca 0.46 -0.69 0.26 0.00 -1.36 0.00 0.00 55.97 54.65 1aa2 s LYS 55 Cb -0.33 -1.55 1.47 0.00 -1.68 0.00 0.00 37.83 35.75 1aa2 s LYS 55 CO 0.42 0.39 2.01 0.87 -0.76 0.00 0.00 175.35 178.28 1aa2 h LYS 56 N 5.75 0.00 0.00 1.68 1.57 -1.92 -2.53 116.57 121.12 1aa2 h LYS 56 Ca -0.37 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.39 1aa2 h LYS 56 Cb 1.15 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.45 1aa2 h LYS 56 CO 0.48 0.00 -0.10 0.66 -0.57 0.00 0.00 179.45 179.92 1aa2 h SER 57 N 0.00 0.00 -2.62 0.86 4.64 -1.95 -3.35 113.55 111.13 1aa2 h SER 57 Ca 0.20 0.00 -0.80 0.00 -0.47 0.00 0.00 61.79 60.71 1aa2 h SER 57 Cb 0.88 0.00 -0.26 0.00 -0.31 0.00 0.00 62.40 62.71 1aa2 h SER 57 CO -0.00 0.10 1.01 0.59 -0.87 0.00 0.00 176.83 177.66 1aa2 n ASN 58 N -3.63 6.28 -0.01 4.97 3.02 -0.95 -4.82 115.26 120.11 1aa2 n ASN 58 Ca -0.02 -3.38 -0.10 0.00 -0.03 0.00 0.00 54.58 51.06 1aa2 n ASN 58 Cb 0.21 -1.30 -0.04 0.00 -0.61 0.00 0.00 39.78 38.04 1aa2 n ASN 58 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1aa2 h ALA 59 N 5.41 0.08 -0.19 5.41 0.00 -1.73 0.28 119.26 128.53 1aa2 h ALA 59 Ca 0.25 0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.25 1aa2 h ALA 59 Cb 0.60 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1aa2 h ALA 59 CO 1.38 -0.49 -0.03 1.25 0.00 0.00 0.00 179.25 181.37 1aa2 h HIS 60 N -0.01 -0.06 -0.16 0.00 -0.00 -1.88 0.16 115.15 113.20 1aa2 h HIS 60 Ca 0.07 0.02 -0.00 0.00 -0.00 0.00 0.00 60.37 60.45 1aa2 h HIS 60 Cb 0.11 0.06 -0.01 0.00 -0.00 0.00 0.00 27.41 27.56 1aa2 h HIS 60 CO -0.18 -0.06 0.09 -0.92 -0.00 0.00 0.00 177.93 176.87 1aa2 h TYR 61 N 0.03 0.22 -0.26 5.26 5.03 -1.85 0.83 116.97 126.23 1aa2 h TYR 61 Ca 0.09 -0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.40 1aa2 h TYR 61 Cb 0.13 -0.07 -0.01 0.00 1.55 0.00 0.00 36.73 38.32 1aa2 h TYR 61 CO -0.19 0.20 0.17 -0.91 -1.32 0.00 0.00 178.16 176.11 1aa2 h ASN 62 N 0.17 0.29 -0.37 -2.11 2.35 -0.54 0.12 115.58 115.49 1aa2 h ASN 62 Ca 0.06 -0.01 -0.04 0.00 -0.55 0.00 0.00 56.30 55.76 1aa2 h ASN 62 Cb 0.05 -0.07 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 1aa2 h ASN 62 CO -0.01 0.21 0.08 -0.07 -1.65 0.00 0.00 177.43 175.99 1aa2 h LEU 63 N 0.35 0.56 -0.89 1.61 3.38 -0.46 -1.91 115.31 117.94 1aa2 h LEU 63 Ca 0.10 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1aa2 h LEU 63 Cb -0.03 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.52 1aa2 h LEU 63 CO -0.02 0.65 0.52 -0.61 0.09 0.00 0.00 178.44 179.07 1aa2 h GLN 64 N 0.44 1.23 0.30 1.13 4.15 -0.66 -0.15 115.11 121.56 1aa2 h GLN 64 Ca 0.11 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.41 1aa2 h GLN 64 Cb 0.31 -0.25 -0.02 0.00 0.21 0.00 0.00 27.48 27.73 1aa2 h GLN 64 CO 0.00 0.88 -0.30 -0.97 -1.93 0.00 0.00 178.83 176.50 1aa2 h ASN 65 N 1.24 -0.82 -0.32 -0.69 -1.24 -0.54 0.54 115.58 113.75 1aa2 h ASN 65 Ca 0.32 0.07 -0.03 0.00 0.71 0.00 0.00 56.30 57.37 1aa2 h ASN 65 Cb -0.02 0.28 -0.01 0.00 0.73 0.00 0.00 38.32 39.30 1aa2 h ASN 65 CO -0.06 -0.43 0.07 0.00 -1.29 0.00 0.00 177.43 175.72 1aa2 h ALA 66 N -0.07 0.42 -0.43 1.57 0.00 -1.22 -1.57 119.26 117.97 1aa2 h ALA 66 Ca -0.01 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1aa2 h ALA 66 Cb 0.58 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1aa2 h ALA 66 CO -0.06 0.10 0.21 0.74 0.00 0.00 0.00 179.25 180.24 1aa2 h PHE 67 N 0.36 0.60 -0.62 0.00 0.04 -0.71 0.73 116.94 117.33 1aa2 h PHE 67 Ca 0.10 -0.02 -0.09 0.00 2.80 0.00 0.00 57.97 60.76 1aa2 h PHE 67 Cb 0.31 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 38.25 1aa2 h PHE 67 CO 0.02 0.48 0.05 -0.91 -0.60 0.00 0.00 178.31 177.35 1aa2 h ASN 68 N 0.55 1.03 -0.21 2.17 2.35 0.15 -0.50 115.58 121.12 1aa2 h ASN 68 Ca 0.15 -0.28 -0.08 0.00 -0.55 0.00 0.00 56.30 55.53 1aa2 h ASN 68 Cb 0.10 -0.28 -0.00 0.00 0.05 0.00 0.00 38.32 38.19 1aa2 h ASN 68 CO -0.02 1.06 -0.18 -0.07 -1.65 0.00 0.00 177.43 176.57 1aa2 h LEU 69 N 0.97 0.53 -0.88 1.61 3.38 -1.15 0.30 115.31 120.07 1aa2 h LEU 69 Ca 0.18 -0.46 0.01 0.00 0.09 0.00 0.00 57.88 57.71 1aa2 h LEU 69 Cb 0.50 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.05 1aa2 h LEU 69 CO 0.02 0.88 0.58 0.00 0.09 0.00 0.00 178.44 180.01 1aa2 h ALA 70 N 0.67 1.12 0.08 1.53 0.00 -0.75 0.19 119.26 122.11 1aa2 h ALA 70 Ca 0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1aa2 h ALA 70 Cb 0.71 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1aa2 h ALA 70 CO 0.05 0.51 -0.04 1.49 0.00 0.00 0.00 179.25 181.26 1aa2 h GLU 71 N 1.19 -0.11 -0.24 0.00 4.81 -0.70 -1.43 114.58 118.10 1aa2 h GLU 71 Ca 0.33 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.54 1aa2 h GLU 71 Cb -0.13 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 1aa2 h GLU 71 CO -0.07 0.23 0.07 1.96 -0.73 0.00 0.00 179.01 180.47 1aa2 h GLN 72 N -0.45 0.37 0.00 1.92 1.08 -0.03 -2.62 115.11 115.38 1aa2 h GLN 72 Ca -0.01 -0.08 -0.01 0.00 -1.45 0.00 0.00 58.65 57.10 1aa2 h GLN 72 Cb 0.39 -0.05 -0.00 0.00 -0.05 0.00 0.00 27.48 27.76 1aa2 h GLN 72 CO 0.02 0.45 -2.00 0.72 -0.95 0.00 0.00 178.83 177.07 1aa2 n HIS 73 N -4.76 0.00 0.17 2.96 8.25 0.65 -4.47 115.22 118.02 1aa2 n HIS 73 Ca -0.03 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.46 1aa2 n HIS 73 Cb 0.16 -0.51 0.04 0.00 1.12 0.00 0.00 29.99 30.79 1aa2 n HIS 73 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1aa2 n LEU 74 N -2.27 1.71 -1.68 2.41 4.77 -0.61 -4.99 117.00 116.35 1aa2 n LEU 74 Ca -0.05 -1.22 -0.20 0.00 -0.03 0.00 0.00 56.01 54.51 1aa2 n LEU 74 Cb 0.58 -0.03 -0.08 0.00 -2.33 0.00 0.00 43.42 41.57 1aa2 n LEU 74 CO 0.45 0.38 -0.20 0.61 -1.33 0.00 0.00 177.39 177.30 1aa2 n GLY 75 N 0.27 1.67 3.55 -0.72 0.00 -0.97 -4.94 105.19 104.04 1aa2 n GLY 75 Ca 0.04 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.63 1aa2 n GLY 75 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1aa2 s LEU 76 N -4.83 4.16 0.28 0.99 1.43 -0.80 -4.95 118.68 114.96 1aa2 s LEU 76 Ca 0.00 -0.05 -0.29 0.00 -1.03 0.00 0.00 54.13 52.76 1aa2 s LEU 76 Cb 0.00 -3.04 -0.14 0.00 0.03 0.00 0.00 46.19 43.04 1aa2 s LEU 76 CO 0.00 -0.99 1.07 1.07 0.23 0.00 0.00 176.35 177.73 1aa2 n THR 77 N 6.25 1.80 -1.94 5.49 5.66 -1.26 -3.17 114.28 127.12 1aa2 n THR 77 Ca 0.04 -0.45 -0.40 0.00 -3.05 0.00 0.00 64.05 60.19 1aa2 n THR 77 Cb 0.48 -1.04 -0.03 0.00 -1.55 0.00 0.00 70.33 68.19 1aa2 n THR 77 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1aa2 n LYS 78 N 0.91 2.39 0.21 1.09 5.02 -1.26 -4.75 118.16 121.77 1aa2 n LYS 78 Ca 0.10 -2.61 0.07 0.00 -2.02 0.00 0.00 58.31 53.85 1aa2 n LYS 78 Cb 0.31 -3.37 0.46 0.00 -0.02 0.00 0.00 35.03 32.41 1aa2 n LYS 78 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1aa2 h LEU 79 N 13.31 0.00 -9.74 -0.35 3.38 -1.97 -3.44 115.31 116.49 1aa2 h LEU 79 Ca 0.42 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.85 1aa2 h LEU 79 Cb 0.78 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.46 1aa2 h LEU 79 CO 1.63 0.29 -0.58 -0.76 0.09 0.00 0.00 178.44 179.11 1aa2 s LEU 80 N -7.45 3.60 -0.14 1.67 1.43 -1.26 -5.10 118.68 111.43 1aa2 s LEU 80 Ca -0.02 -0.33 -0.01 0.00 -1.03 0.00 0.00 54.13 52.74 1aa2 s LEU 80 Cb 0.13 -2.16 -0.02 0.00 0.03 0.00 0.00 46.19 44.16 1aa2 s LEU 80 CO 0.67 0.01 -0.10 -0.62 0.23 0.00 0.00 176.35 176.54 1aa2 s ASP 81 N -3.53 4.31 0.14 2.29 -1.08 -1.26 -5.05 116.67 112.49 1aa2 s ASP 81 Ca 0.31 -0.25 -0.20 0.00 -0.52 0.00 0.00 52.55 51.89 1aa2 s ASP 81 Cb -0.08 -1.67 -0.00 0.00 -1.46 0.00 0.00 42.92 39.71 1aa2 s ASP 81 CO 0.23 0.17 1.69 -0.65 0.52 0.00 0.00 175.17 177.12 1aa2 h PRO 82 N 6.68 -0.06 -0.88 4.34 0.11 -1.92 0.42 132.00 140.68 1aa2 h PRO 82 Ca -0.28 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.95 1aa2 h PRO 82 Cb 1.20 0.01 -0.07 0.00 0.11 0.00 0.00 31.00 32.26 1aa2 h PRO 82 CO 0.58 -0.04 0.57 1.49 -0.21 0.00 0.00 178.00 180.39 1aa2 h GLU 83 N -0.06 0.77 0.00 1.05 4.81 -1.96 0.21 114.58 119.40 1aa2 h GLU 83 Ca 0.11 -0.05 -0.08 0.00 -0.13 0.00 0.00 59.36 59.22 1aa2 h GLU 83 Cb 0.23 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 1aa2 h GLU 83 CO -0.25 0.51 -0.38 -0.44 -0.73 0.00 0.00 179.01 177.72 1aa2 h ASP 84 N 0.80 0.00 1.05 1.04 3.32 -1.41 -3.22 116.42 118.00 1aa2 h ASP 84 Ca 0.42 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.37 1aa2 h ASP 84 Cb 0.52 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.06 1aa2 h ASP 84 CO -0.19 0.38 -1.00 0.40 -1.72 0.00 0.00 179.24 177.12 1aa2 h ILE 85 N 0.00 0.40 -0.23 0.35 1.08 0.44 -3.35 117.51 116.21 1aa2 h ILE 85 Ca -0.00 -1.70 0.00 0.00 -0.39 0.00 0.00 64.86 62.77 1aa2 h ILE 85 Cb 0.93 1.97 0.00 0.00 -3.07 0.00 0.00 36.82 36.66 1aa2 h ILE 85 CO 0.05 0.23 0.00 -1.54 -0.69 0.00 0.00 178.15 176.20 1aa2 n SER 86 N -2.92 1.26 -4.40 1.72 3.41 -0.12 -4.40 113.62 108.16 1aa2 n SER 86 Ca -0.04 -2.01 -0.29 0.00 -0.26 0.00 0.00 58.87 56.27 1aa2 n SER 86 Cb 0.72 -0.17 0.16 0.00 -0.26 0.00 0.00 64.21 64.66 1aa2 n SER 86 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1aa2 s VAL 87 N -1.69 1.94 0.14 -3.33 -7.23 -1.26 -4.96 120.40 104.01 1aa2 s VAL 87 Ca 0.15 0.00 -0.18 0.00 -1.81 0.00 0.00 61.98 60.14 1aa2 s VAL 87 Cb 0.08 -2.87 -0.01 0.00 0.56 0.00 0.00 36.38 34.13 1aa2 s VAL 87 CO 0.10 0.00 1.73 0.44 -0.31 0.00 0.00 175.10 177.06 1aa2 h ASP 88 N -1.61 -0.01 -3.22 4.85 5.19 -1.94 -3.37 116.42 116.30 1aa2 h ASP 88 Ca -0.46 0.04 -0.61 0.00 -0.62 0.00 0.00 57.03 55.39 1aa2 h ASP 88 Cb 1.28 0.06 -0.40 0.00 0.18 0.00 0.00 39.33 40.46 1aa2 h ASP 88 CO 0.49 0.03 -0.76 -1.00 -3.12 0.00 0.00 179.24 174.88 1aa2 s HIS 89 N -6.18 1.93 0.73 4.55 3.76 -1.26 -4.70 115.29 114.12 1aa2 s HIS 89 Ca -0.13 -2.45 -0.11 0.00 -0.15 0.00 0.00 55.06 52.22 1aa2 s HIS 89 Cb 0.11 -1.77 0.03 0.00 1.11 0.00 0.00 32.58 32.06 1aa2 s HIS 89 CO 0.70 -0.77 1.08 -1.25 -0.85 0.00 0.00 174.74 173.65 1aa2 s PRO 90 N 0.17 2.56 -0.23 8.40 0.04 -1.26 -4.95 135.00 139.73 1aa2 s PRO 90 Ca 0.21 1.10 -0.29 0.00 0.04 0.00 0.00 61.00 62.06 1aa2 s PRO 90 Cb -0.18 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.41 1aa2 s PRO 90 CO -0.04 -1.40 1.38 0.34 0.04 0.00 0.00 177.00 177.32 1aa2 s ASP 91 N -3.48 6.69 0.11 6.66 2.15 -1.26 -4.82 116.67 122.72 1aa2 s ASP 91 Ca 0.60 1.51 -0.20 0.00 0.43 0.00 0.00 52.55 54.89 1aa2 s ASP 91 Cb -0.16 -2.54 -0.09 0.00 -0.30 0.00 0.00 42.92 39.84 1aa2 s ASP 91 CO 0.54 -1.02 1.76 -0.08 -0.17 0.00 0.00 175.17 176.21 1aa2 h GLU 92 N 9.31 0.18 -0.66 4.34 4.81 -1.93 -2.76 114.58 127.87 1aa2 h GLU 92 Ca -0.29 -0.01 0.10 0.00 -0.13 0.00 0.00 59.36 59.03 1aa2 h GLU 92 Cb 1.12 -0.04 -0.07 0.00 0.63 0.00 0.00 28.75 30.38 1aa2 h GLU 92 CO 1.00 0.12 0.29 -0.22 -0.73 0.00 0.00 179.01 179.47 1aa2 h LYS 93 N 0.18 0.48 -0.09 1.92 1.63 -1.92 0.16 116.57 118.92 1aa2 h LYS 93 Ca 0.06 -0.03 0.04 0.00 -0.85 0.00 0.00 60.65 59.87 1aa2 h LYS 93 Cb -0.01 -0.11 -0.05 0.00 -0.60 0.00 0.00 32.23 31.47 1aa2 h LYS 93 CO -0.02 0.32 -0.18 0.77 -3.45 0.00 0.00 179.45 176.89 1aa2 h SER 94 N 0.49 -0.53 -0.21 4.20 0.02 -1.91 0.52 113.55 116.13 1aa2 h SER 94 Ca 0.33 0.09 -0.01 0.00 -0.84 0.00 0.00 61.79 61.36 1aa2 h SER 94 Cb 0.39 0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.17 1aa2 h SER 94 CO -0.30 -0.23 0.07 0.40 -1.14 0.00 0.00 176.83 175.64 1aa2 h ILE 95 N -0.24 1.18 -0.58 3.27 2.04 -1.14 -1.82 117.51 120.22 1aa2 h ILE 95 Ca 0.08 -0.56 0.01 0.00 1.00 0.00 0.00 64.86 65.40 1aa2 h ILE 95 Cb 0.36 1.16 -0.03 0.00 -0.74 0.00 0.00 36.82 37.57 1aa2 h ILE 95 CO -0.23 0.18 0.38 0.40 0.00 0.00 0.00 178.15 178.87 1aa2 h ILE 96 N 0.17 1.13 -0.84 -0.67 2.04 -0.49 0.33 117.51 119.18 1aa2 h ILE 96 Ca 0.07 -0.26 0.08 0.00 1.00 0.00 0.00 64.86 65.75 1aa2 h ILE 96 Cb 0.21 0.30 -0.07 0.00 -0.74 0.00 0.00 36.82 36.52 1aa2 h ILE 96 CO -0.00 0.14 0.50 0.74 0.00 0.00 0.00 178.15 179.53 1aa2 h THR 97 N 0.76 0.98 -0.05 -0.27 2.02 -0.45 0.27 112.91 116.17 1aa2 h THR 97 Ca 0.22 -0.30 -0.05 0.00 0.77 0.00 0.00 66.41 67.04 1aa2 h THR 97 Cb -0.07 0.02 0.00 0.00 -1.74 0.00 0.00 68.15 66.36 1aa2 h THR 97 CO -0.06 0.16 -0.16 0.22 0.37 0.00 0.00 175.52 176.05 1aa2 h TYR 98 N 0.88 0.27 -0.83 3.16 3.20 -0.47 -3.02 116.97 120.16 1aa2 h TYR 98 Ca 0.39 -0.11 0.14 0.00 3.14 0.00 0.00 58.73 62.29 1aa2 h TYR 98 Cb 0.27 -0.05 -0.06 0.00 1.54 0.00 0.00 36.73 38.43 1aa2 h TYR 98 CO -0.04 0.78 0.54 0.28 -1.64 0.00 0.00 178.16 178.07 1aa2 h VAL 99 N -0.32 0.82 -0.67 1.81 2.07 -0.06 -0.60 116.25 119.31 1aa2 h VAL 99 Ca -0.00 -0.20 -0.05 0.00 0.82 0.00 0.00 66.70 67.27 1aa2 h VAL 99 Cb 0.78 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 1aa2 h VAL 99 CO 0.03 0.10 0.21 0.58 0.02 0.00 0.00 177.57 178.52 1aa2 h VAL 100 N 0.57 1.24 0.00 2.57 2.07 -0.34 -0.94 116.25 121.42 1aa2 h VAL 100 Ca 0.41 -0.83 -0.05 0.00 0.82 0.00 0.00 66.70 67.05 1aa2 h VAL 100 Cb 0.76 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.03 1aa2 h VAL 100 CO -0.16 0.32 -0.22 0.00 0.02 0.00 0.00 177.57 177.54 1aa2 h THR 101 N 0.98 0.97 0.06 2.57 1.03 -1.01 0.19 112.91 117.71 1aa2 h THR 101 Ca 0.22 -0.80 -0.28 0.00 -0.01 0.00 0.00 66.41 65.55 1aa2 h THR 101 Cb 0.27 1.45 0.02 0.00 -1.07 0.00 0.00 68.15 68.82 1aa2 h THR 101 CO -0.01 0.21 -1.13 1.88 -0.01 0.00 0.00 175.52 176.47 1aa2 h TYR 102 N 0.00 0.93 0.09 0.00 -1.99 -0.92 -2.33 116.97 112.74 1aa2 h TYR 102 Ca -0.00 -0.55 -0.00 0.00 2.00 0.00 0.00 58.73 60.18 1aa2 h TYR 102 Cb 0.43 -0.09 0.00 0.00 2.00 0.00 0.00 36.73 39.08 1aa2 h TYR 102 CO 0.00 1.39 -0.04 -0.92 -0.00 0.00 0.00 178.16 178.58 1aa2 h TYR 103 N 0.30 -0.11 0.02 4.88 3.20 0.13 -1.18 116.97 124.20 1aa2 h TYR 103 Ca -0.15 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 61.74 1aa2 h TYR 103 Cb 1.79 0.04 -0.02 0.00 1.54 0.00 0.00 36.73 40.07 1aa2 h TYR 103 CO 0.10 -0.01 -0.13 0.45 -1.64 0.00 0.00 178.16 176.93 1aa2 h HIS 104 N -0.19 -0.32 0.08 -3.82 3.86 -0.73 -1.09 115.15 112.94 1aa2 h HIS 104 Ca -0.01 0.01 0.02 0.00 -1.16 0.00 0.00 60.37 59.23 1aa2 h HIS 104 Cb 0.16 0.14 -0.05 0.00 1.06 0.00 0.00 27.41 28.72 1aa2 h HIS 104 CO -0.05 -0.19 -0.47 -0.92 0.86 0.00 0.00 177.93 177.16 1aa2 h TYR 105 N -0.22 -1.34 0.00 2.45 3.20 -1.28 0.35 116.97 120.13 1aa2 h TYR 105 Ca 0.04 0.04 -0.00 0.00 3.14 0.00 0.00 58.73 61.94 1aa2 h TYR 105 Cb 0.27 0.58 -0.00 0.00 1.54 0.00 0.00 36.73 39.11 1aa2 h TYR 105 CO -0.18 -0.55 -0.02 0.74 -1.64 0.00 0.00 178.16 176.51 1aa2 h PHE 106 N -0.67 0.00 0.00 -3.82 0.04 -1.22 -3.01 116.94 108.26 1aa2 h PHE 106 Ca 0.02 0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.60 1aa2 h PHE 106 Cb 0.71 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.83 1aa2 h PHE 106 CO -0.43 0.02 -1.12 0.77 -0.60 0.00 0.00 178.31 176.96 1aa2 h SER 107 N 0.00 0.00 -0.80 2.17 0.02 -0.52 -3.44 113.55 110.99 1aa2 h SER 107 Ca -0.00 0.00 -0.50 0.00 -0.84 0.00 0.00 61.79 60.45 1aa2 h SER 107 Cb 0.52 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.07 1aa2 h SER 107 CO 0.00 0.75 -0.15 -0.54 -1.14 0.00 0.00 176.83 175.75 1aa2 s LYS 108 N -2.82 2.33 0.00 3.45 -0.14 0.12 -5.06 119.74 117.62 1aa2 s LYS 108 Ca -0.00 -1.69 0.00 0.00 -1.36 0.00 0.00 55.97 52.91 1aa2 s LYS 108 Cb 0.09 -2.54 0.00 0.00 -1.68 0.00 0.00 37.83 33.69 1aa2 s LYS 108 CO 0.80 -0.77 0.00 -0.12 -0.76 0.00 0.00 175.35 174.50