#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3crg n PHE 1 N 0.00 1.55 -2.83 -1.40 7.35 -1.26 -5.01 117.46 115.86 3crg n PHE 1 Ca 0.00 -1.89 -0.42 0.00 -0.76 0.00 0.00 57.45 54.37 3crg n PHE 1 Cb 0.00 -0.27 -0.04 0.00 0.35 0.00 0.00 39.48 39.52 3crg n PHE 1 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3crg s ASN 2 N -3.43 6.89 0.02 -2.13 0.01 -1.26 -5.03 114.94 110.01 3crg s ASN 2 Ca 0.39 1.10 -0.00 0.00 -0.71 0.00 0.00 52.86 53.64 3crg s ASN 2 Cb 0.37 -2.46 -0.04 0.00 0.41 0.00 0.00 41.25 39.53 3crg s ASN 2 CO -0.03 -0.58 0.12 -0.76 -1.51 0.00 0.00 177.10 174.35 3crg s LEU 3 N 2.97 4.06 0.61 0.60 1.43 -1.26 -0.74 118.68 126.35 3crg s LEU 3 Ca 0.37 0.18 -0.13 0.00 -1.03 0.00 0.00 54.13 53.52 3crg s LEU 3 Cb -0.15 -2.50 -0.03 0.00 0.03 0.00 0.00 46.19 43.54 3crg s LEU 3 CO 0.08 0.23 1.04 -2.16 0.23 0.00 0.00 176.35 175.77 3crg s PRO 4 N -2.03 3.40 0.90 1.29 0.04 -1.26 -4.57 135.00 132.77 3crg s PRO 4 Ca 0.27 0.97 -0.13 0.00 0.04 0.00 0.00 61.00 62.15 3crg s PRO 4 Cb -0.12 -2.05 0.14 0.00 0.04 0.00 0.00 34.50 32.50 3crg s PRO 4 CO 0.19 -0.73 1.19 -1.25 0.04 0.00 0.00 177.00 176.44 3crg s PRO 5 N -4.63 1.19 0.00 0.56 0.04 -1.26 -4.96 135.00 125.95 3crg s PRO 5 Ca 0.59 0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.68 3crg s PRO 5 Cb -0.13 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.54 3crg s PRO 5 CO 0.45 -2.12 0.00 0.41 0.04 0.00 0.00 177.00 175.79 3crg n GLY 6 N -2.88 0.98 1.42 0.56 0.00 -1.26 -5.10 105.19 98.91 3crg n GLY 6 Ca 0.09 -2.10 -0.08 0.00 0.00 0.00 0.00 46.02 43.93 3crg n GLY 6 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3crg n ASN 7 N 0.00 -0.37 -0.59 1.61 0.23 -1.26 -5.06 115.26 109.82 3crg n ASN 7 Ca 0.00 -1.93 0.07 0.00 -0.53 0.00 0.00 54.58 52.19 3crg n ASN 7 Cb 0.00 0.81 0.18 0.00 -2.08 0.00 0.00 39.78 38.69 3crg n ASN 7 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 3crg n TYR 8 N -0.27 0.55 -0.30 -2.53 4.01 -1.26 -4.69 117.16 112.67 3crg n TYR 8 Ca 0.03 -0.75 -0.02 0.00 -0.16 0.00 0.00 57.90 57.00 3crg n TYR 8 Cb 0.26 -0.18 0.10 0.00 -0.31 0.00 0.00 39.34 39.22 3crg n TYR 8 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3crg h LYS 9 N 1.38 1.00 -6.10 -0.72 1.57 -1.97 -3.44 116.57 108.28 3crg h LYS 9 Ca 0.00 -0.06 -0.58 0.00 -1.87 0.00 0.00 60.65 58.14 3crg h LYS 9 Cb 1.06 -0.22 -0.11 0.00 0.08 0.00 0.00 32.23 33.04 3crg h LYS 9 CO 0.10 0.66 -0.64 0.15 -0.57 0.00 0.00 179.45 179.15 3crg s LYS 10 N -6.11 2.09 0.79 3.15 1.02 -1.26 -5.10 119.74 114.32 3crg s LYS 10 Ca -0.13 -1.65 -0.11 0.00 0.02 0.00 0.00 55.97 54.10 3crg s LYS 10 Cb 0.17 -1.98 0.07 0.00 -0.52 0.00 0.00 37.83 35.56 3crg s LYS 10 CO 0.79 0.22 1.09 -1.25 -0.92 0.00 0.00 175.35 175.28 3crg s PRO 11 N -3.68 2.14 0.14 -1.68 0.04 -1.26 -4.71 135.00 125.98 3crg s PRO 11 Ca 0.33 1.12 -0.04 0.00 0.04 0.00 0.00 61.00 62.45 3crg s PRO 11 Cb -0.03 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.60 3crg s PRO 11 CO 0.19 -1.71 0.15 0.15 0.04 0.00 0.00 177.00 175.81 3crg s LYS 12 N -4.91 1.00 -0.08 4.56 -0.14 0.12 -4.00 119.74 116.29 3crg s LYS 12 Ca 0.61 -1.31 -0.02 0.00 -1.36 0.00 0.00 55.97 53.90 3crg s LYS 12 Cb -0.17 0.30 -0.03 0.00 -1.68 0.00 0.00 37.83 36.24 3crg s LYS 12 CO 0.56 -0.32 0.01 -0.51 -0.76 0.00 0.00 175.35 174.34 3crg s LEU 13 N -3.00 3.62 -0.45 3.17 1.43 0.11 -0.79 118.68 122.76 3crg s LEU 13 Ca 0.20 0.15 -0.08 0.00 -1.03 0.00 0.00 54.13 53.36 3crg s LEU 13 Cb 0.06 -1.86 0.11 0.00 0.03 0.00 0.00 46.19 44.53 3crg s LEU 13 CO -0.00 0.37 0.31 -0.76 0.23 0.00 0.00 176.35 176.50 3crg s LEU 14 N -0.97 5.52 -0.19 1.79 1.43 -1.26 -0.25 118.68 124.76 3crg s LEU 14 Ca 0.14 -1.84 -0.21 0.00 -1.03 0.00 0.00 54.13 51.19 3crg s LEU 14 Cb -0.11 -1.98 -0.03 0.00 0.03 0.00 0.00 46.19 44.10 3crg s LEU 14 CO 0.03 -0.64 0.65 -0.47 0.23 0.00 0.00 176.35 176.15 3crg s TYR 15 N 1.35 3.39 -0.24 0.29 5.04 -0.67 -1.30 117.35 125.21 3crg s TYR 15 Ca 0.05 0.97 -0.17 0.00 -2.44 0.00 0.00 57.07 55.48 3crg s TYR 15 Cb -0.25 -2.81 -0.03 0.00 0.35 0.00 0.00 41.96 39.22 3crg s TYR 15 CO -0.01 -0.16 0.47 0.00 -1.34 0.00 0.00 175.55 174.52 3crg n SER 17 N 5.22 0.66 0.21 0.00 3.41 -1.03 -0.49 113.62 121.59 3crg n SER 17 Ca -0.06 0.67 -0.14 0.00 -0.26 0.00 0.00 58.87 59.08 3crg n SER 17 Cb 0.50 -0.81 -0.08 0.00 -0.26 0.00 0.00 64.21 63.56 3crg n SER 17 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 3crg h ASN 18 N 0.00 -0.43 -0.00 4.04 -1.24 -1.81 -3.36 115.58 112.78 3crg h ASN 18 Ca 0.00 -0.10 0.00 0.00 0.71 0.00 0.00 56.30 56.91 3crg h ASN 18 Cb 0.34 0.11 0.00 0.00 0.73 0.00 0.00 38.32 39.51 3crg h ASN 18 CO 0.00 -0.15 -0.04 0.61 -1.29 0.00 0.00 177.43 176.56 3crg n GLY 19 N -0.73 -0.27 1.97 1.57 0.00 -1.24 -4.77 105.19 101.73 3crg n GLY 19 Ca -0.10 -0.05 -0.00 0.00 0.00 0.00 0.00 46.02 45.86 3crg n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3crg n GLY 20 N 0.55 0.40 3.80 -0.02 0.00 0.35 -5.03 105.19 105.24 3crg n GLY 20 Ca 0.01 -0.86 -0.29 0.00 0.00 0.00 0.00 46.02 44.87 3crg n GLY 20 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3crg s HIS 21 N -2.08 3.22 -0.02 1.61 3.76 -1.18 -4.62 115.29 115.98 3crg s HIS 21 Ca 0.00 0.07 -0.16 0.00 -0.15 0.00 0.00 55.06 54.82 3crg s HIS 21 Cb -0.00 -1.60 -0.05 0.00 1.11 0.00 0.00 32.58 32.03 3crg s HIS 21 CO 0.00 0.53 0.44 -0.06 -0.85 0.00 0.00 174.74 174.80 3crg s PHE 22 N -1.51 3.69 0.31 1.40 0.08 0.60 -0.81 117.98 121.74 3crg s PHE 22 Ca 0.30 1.00 -0.29 0.00 0.12 0.00 0.00 56.93 58.06 3crg s PHE 22 Cb -0.12 -2.37 -0.10 0.00 -0.57 0.00 0.00 43.02 39.86 3crg s PHE 22 CO 0.23 0.53 1.32 -1.17 -0.10 0.00 0.00 175.22 176.03 3crg s LEU 23 N -0.68 4.42 -0.03 -0.37 2.96 -0.42 -1.88 118.68 122.69 3crg s LEU 23 Ca 0.25 2.65 0.01 0.00 -0.22 0.00 0.00 54.13 56.82 3crg s LEU 23 Cb -0.17 -3.64 0.01 0.00 0.50 0.00 0.00 46.19 42.90 3crg s LEU 23 CO 0.13 -0.54 -0.05 -0.60 -1.32 0.00 0.00 176.35 173.97 3crg s ARG 24 N -1.44 0.70 -0.36 1.98 3.52 0.36 -4.44 118.95 119.27 3crg s ARG 24 Ca 0.51 -0.14 -0.04 0.00 -0.13 0.00 0.00 55.73 55.92 3crg s ARG 24 Cb -0.40 -0.70 0.07 0.00 -1.56 0.00 0.00 34.95 32.36 3crg s ARG 24 CO 0.50 -0.00 0.13 0.42 -0.81 0.00 0.00 175.30 175.53 3crg s ILE 25 N 0.54 3.46 0.62 4.11 1.01 -0.90 -1.73 121.20 128.30 3crg s ILE 25 Ca -0.07 -1.53 -0.14 0.00 0.00 0.00 0.00 60.65 58.91 3crg s ILE 25 Cb -0.10 -3.12 -0.03 0.00 0.01 0.00 0.00 42.46 39.22 3crg s ILE 25 CO 0.00 -0.37 1.05 -0.76 0.00 0.00 0.00 174.94 174.87 3crg s LEU 26 N 1.28 3.40 0.51 2.97 1.43 -0.34 -4.82 118.68 123.11 3crg s LEU 26 Ca 0.01 1.74 0.21 0.00 -1.03 0.00 0.00 54.13 55.06 3crg s LEU 26 Cb -0.21 -4.52 1.29 0.00 0.03 0.00 0.00 46.19 42.77 3crg s LEU 26 CO -0.01 -1.21 2.02 -0.65 0.23 0.00 0.00 176.35 176.74 3crg h PRO 27 N 0.14 0.10 -0.02 1.29 0.11 -1.99 0.01 132.00 131.64 3crg h PRO 27 Ca -0.46 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3crg h PRO 27 Cb 1.21 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3crg h PRO 27 CO 0.57 0.06 0.00 -0.40 -0.21 0.00 0.00 178.00 178.03 3crg n ASP 28 N -4.43 0.21 0.00 -2.05 5.75 -1.26 -4.88 116.55 109.89 3crg n ASP 28 Ca 0.07 -1.37 0.00 0.00 -0.01 0.00 0.00 54.79 53.48 3crg n ASP 28 Cb 0.46 -0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.54 3crg n ASP 28 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3crg n GLY 29 N 0.88 1.07 3.85 6.12 0.00 -0.01 -4.98 105.19 112.11 3crg n GLY 29 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 3crg n GLY 29 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3crg s THR 30 N -2.51 4.44 -0.02 2.61 -4.23 -1.26 -0.27 115.64 114.40 3crg s THR 30 Ca 0.00 0.91 0.04 0.00 -1.18 0.00 0.00 61.69 61.46 3crg s THR 30 Cb 0.00 -3.69 -0.01 0.00 1.34 0.00 0.00 72.50 70.14 3crg s THR 30 CO 0.00 -0.92 -0.14 -0.69 -0.54 0.00 0.00 174.62 172.33 3crg s VAL 31 N -2.95 1.15 0.00 2.29 1.01 -1.26 -1.20 120.40 119.44 3crg s VAL 31 Ca 0.57 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 61.96 3crg s VAL 31 Cb -0.12 -0.98 0.00 0.00 0.00 0.00 0.00 36.38 35.28 3crg s VAL 31 CO 0.47 0.33 0.00 -0.90 0.00 0.00 0.00 175.10 175.01 3crg n ASP 32 N 2.93 0.00 -4.13 3.32 5.75 -0.71 -4.50 116.55 119.22 3crg n ASP 32 Ca -0.16 0.00 -0.14 0.00 -0.01 0.00 0.00 54.79 54.48 3crg n ASP 32 Cb 0.54 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.52 3crg n ASP 32 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3crg s GLY 33 N 0.00 0.69 0.00 6.12 0.00 0.16 -0.48 107.32 113.81 3crg s GLY 33 Ca 0.00 -1.00 -0.03 0.00 0.00 0.00 0.00 44.72 43.69 3crg s GLY 33 CO 0.00 -1.06 0.06 -1.08 0.00 0.00 0.00 173.10 171.02 3crg s THR 34 N -1.94 0.08 -1.78 0.90 -1.32 -0.79 -4.81 115.64 105.98 3crg s THR 34 Ca -0.02 -0.65 0.27 0.00 -1.21 0.00 0.00 61.69 60.08 3crg s THR 34 Cb -0.06 -0.30 0.29 0.00 -1.51 0.00 0.00 72.50 70.92 3crg s THR 34 CO -0.00 -0.36 1.59 0.54 -2.21 0.00 0.00 174.62 174.18 3crg n ARG 35 N 1.81 0.86 -2.66 7.08 1.74 -1.26 -0.29 116.66 123.94 3crg n ARG 35 Ca -0.21 -0.50 -0.42 0.00 -0.77 0.00 0.00 57.85 55.94 3crg n ARG 35 Cb 0.56 -1.49 -0.03 0.00 -1.02 0.00 0.00 32.46 30.48 3crg n ARG 35 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3crg s ASP 36 N -2.48 6.45 0.39 0.55 2.15 -1.26 -4.90 116.67 117.57 3crg s ASP 36 Ca 0.25 0.05 0.28 0.00 0.43 0.00 0.00 52.55 53.56 3crg s ASP 36 Cb 0.19 -2.52 1.27 0.00 -0.30 0.00 0.00 42.92 41.56 3crg s ASP 36 CO 0.51 -1.37 1.84 0.03 -0.17 0.00 0.00 175.17 176.01 3crg h ARG 37 N 9.43 0.00 -0.00 4.34 3.08 -2.01 -2.48 114.38 126.73 3crg h ARG 37 Ca -0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.80 3crg h ARG 37 Cb 1.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.11 3crg h ARG 37 CO 1.15 0.00 -0.21 -1.13 -1.07 0.00 0.00 179.97 178.71 3crg n SER 38 N -2.54 0.66 -4.70 7.04 3.41 -1.26 -4.91 113.62 111.33 3crg n SER 38 Ca 0.01 -0.59 -0.44 0.00 -0.26 0.00 0.00 58.87 57.59 3crg n SER 38 Cb 0.20 0.02 -0.02 0.00 -0.26 0.00 0.00 64.21 64.14 3crg n SER 38 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3crg n ASP 39 N -0.94 3.21 -0.40 4.04 -0.08 -0.94 -4.88 116.55 116.56 3crg n ASP 39 Ca 0.12 1.13 0.12 0.00 -1.51 0.00 0.00 54.79 54.65 3crg n ASP 39 Cb 0.32 -1.49 0.50 0.00 2.34 0.00 0.00 41.12 42.79 3crg n ASP 39 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3crg n GLN 40 N 2.29 1.53 -0.30 -0.67 1.13 -1.26 -3.79 117.38 116.31 3crg n GLN 40 Ca 0.11 -0.79 0.08 0.00 -1.94 0.00 0.00 57.00 54.45 3crg n GLN 40 Cb 0.33 -1.41 0.22 0.00 0.11 0.00 0.00 30.24 29.49 3crg n GLN 40 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 3crg n HIS 41 N -0.01 0.75 0.77 1.08 8.25 -1.26 -4.45 115.22 120.35 3crg n HIS 41 Ca 0.17 -0.57 0.08 0.00 -0.26 0.00 0.00 57.72 57.15 3crg n HIS 41 Cb 0.28 -0.09 -0.01 0.00 1.12 0.00 0.00 29.99 31.28 3crg n HIS 41 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 3crg n ILE 42 N 0.64 0.00 -2.60 1.59 -5.35 -1.25 -2.11 119.36 110.29 3crg n ILE 42 Ca 0.17 -0.29 -0.43 0.00 -0.27 0.00 0.00 62.75 61.93 3crg n ILE 42 Cb 0.59 1.18 -0.02 0.00 -1.74 0.00 0.00 39.64 39.64 3crg n ILE 42 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 3crg s GLN 43 N -2.09 4.30 -0.04 6.28 1.11 -1.26 -4.48 119.66 123.49 3crg s GLN 43 Ca 0.13 1.46 0.03 0.00 0.01 0.00 0.00 55.36 57.00 3crg s GLN 43 Cb 0.14 -3.63 0.00 0.00 -1.01 0.00 0.00 33.01 28.51 3crg s GLN 43 CO 0.47 -0.55 -0.12 -0.51 0.01 0.00 0.00 175.29 174.59 3crg s LEU 44 N 2.86 1.80 -0.32 2.90 1.43 0.03 -1.83 118.68 125.55 3crg s LEU 44 Ca 0.49 -0.26 -0.11 0.00 -1.03 0.00 0.00 54.13 53.22 3crg s LEU 44 Cb -0.18 -0.73 -0.01 0.00 0.03 0.00 0.00 46.19 45.30 3crg s LEU 44 CO 0.12 0.09 0.18 -1.58 0.23 0.00 0.00 176.35 175.39 3crg s GLN 45 N 0.22 3.37 0.24 1.70 2.00 0.60 0.16 119.66 127.94 3crg s GLN 45 Ca -0.05 -0.71 -0.04 0.00 -2.00 0.00 0.00 55.36 52.56 3crg s GLN 45 Cb -0.11 -3.64 -0.05 0.00 0.80 0.00 0.00 33.01 30.01 3crg s GLN 45 CO 0.01 -0.43 0.48 -0.51 -0.50 0.00 0.00 175.29 174.34 3crg s LEU 46 N 1.64 4.15 0.03 3.68 1.02 -1.26 -0.93 118.68 127.02 3crg s LEU 46 Ca 0.05 0.62 -0.14 0.00 0.02 0.00 0.00 54.13 54.68 3crg s LEU 46 Cb -0.17 -3.41 0.02 0.00 0.02 0.00 0.00 46.19 42.65 3crg s LEU 46 CO 0.08 -0.10 0.32 -0.94 0.02 0.00 0.00 176.35 175.72 3crg s SER 47 N -2.99 -0.15 0.26 2.29 1.04 -0.79 -4.79 113.70 108.57 3crg s SER 47 Ca 0.42 -0.11 -0.02 0.00 0.48 0.00 0.00 55.95 56.72 3crg s SER 47 Cb -0.11 0.35 -0.04 0.00 0.10 0.00 0.00 66.02 66.32 3crg s SER 47 CO 0.28 -0.58 0.47 0.00 0.98 0.00 0.00 173.24 174.39 3crg s ALA 48 N -2.29 3.74 0.00 5.32 0.00 -1.26 -0.55 121.76 126.72 3crg s ALA 48 Ca -0.07 -0.77 0.00 0.00 0.00 0.00 0.00 51.96 51.13 3crg s ALA 48 Cb -0.02 -2.11 0.00 0.00 0.00 0.00 0.00 23.12 20.99 3crg s ALA 48 CO -0.02 0.28 0.00 -1.91 0.00 0.00 0.00 175.76 174.11 3crg n GLU 49 N -0.99 0.00 -1.76 0.00 4.07 -0.64 -4.87 120.64 116.44 3crg n GLU 49 Ca -0.04 0.00 -0.29 0.00 -0.06 0.00 0.00 57.16 56.77 3crg n GLU 49 Cb 0.54 0.00 0.12 0.00 -0.06 0.00 0.00 31.44 32.05 3crg n GLU 49 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3crg s SER 50 N 0.31 3.87 0.09 4.31 0.01 -1.26 -4.87 113.70 116.16 3crg s SER 50 Ca 0.00 0.76 -0.34 0.00 1.31 0.00 0.00 55.95 57.68 3crg s SER 50 Cb 0.00 -1.21 -0.14 0.00 0.21 0.00 0.00 66.02 64.88 3crg s SER 50 CO 0.00 -2.30 1.62 0.52 0.41 0.00 0.00 173.24 173.49 3crg n VAL 51 N -3.57 0.13 -0.83 3.43 0.31 -1.26 -1.30 118.33 115.23 3crg n VAL 51 Ca 0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 64.34 64.39 3crg n VAL 51 Cb 0.60 -1.52 0.00 0.00 -0.91 0.00 0.00 33.84 32.01 3crg n VAL 51 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3crg n GLY 52 N 3.55 0.92 3.53 2.92 0.00 -1.26 -5.03 105.19 109.82 3crg n GLY 52 Ca 0.19 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.87 3crg n GLY 52 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3crg s GLU 53 N -0.16 3.08 0.12 1.61 2.02 -0.42 -1.30 118.70 123.64 3crg s GLU 53 Ca 0.00 -0.56 0.03 0.00 0.02 0.00 0.00 54.97 54.47 3crg s GLU 53 Cb 0.00 -2.68 -0.04 0.00 0.10 0.00 0.00 34.13 31.51 3crg s GLU 53 CO 0.00 0.50 -0.09 0.14 0.02 0.00 0.00 175.26 175.83 3crg s VAL 54 N -0.36 0.97 0.02 2.63 -7.23 0.22 -1.63 120.40 115.03 3crg s VAL 54 Ca 0.05 -1.91 0.03 0.00 -1.81 0.00 0.00 61.98 58.34 3crg s VAL 54 Cb -0.12 -1.67 -0.04 0.00 0.56 0.00 0.00 36.38 35.11 3crg s VAL 54 CO 0.02 -0.73 -0.04 -0.31 -0.31 0.00 0.00 175.10 173.73 3crg s TYR 55 N -3.17 2.95 -0.27 2.82 2.02 0.29 -1.48 117.35 120.49 3crg s TYR 55 Ca 0.12 -0.01 0.02 0.00 -0.37 0.00 0.00 57.07 56.83 3crg s TYR 55 Cb 0.02 -1.60 0.07 0.00 -0.40 0.00 0.00 41.96 40.05 3crg s TYR 55 CO -0.01 0.42 -0.02 0.42 -1.57 0.00 0.00 175.55 174.78 3crg s ILE 56 N -1.08 1.75 -0.12 2.71 1.01 -1.26 -1.88 121.20 122.33 3crg s ILE 56 Ca 0.19 -1.58 -0.02 0.00 0.00 0.00 0.00 60.65 59.24 3crg s ILE 56 Cb -0.11 -2.08 -0.03 0.00 0.01 0.00 0.00 42.46 40.25 3crg s ILE 56 CO 0.10 -0.27 -0.03 -0.75 0.00 0.00 0.00 174.94 173.99 3crg s LYS 57 N 1.25 3.28 -0.10 2.79 2.20 -0.10 -0.56 119.74 128.50 3crg s LYS 57 Ca -0.01 -0.49 -0.29 0.00 -0.36 0.00 0.00 55.97 54.82 3crg s LYS 57 Cb -0.19 -2.82 -0.04 0.00 -1.51 0.00 0.00 37.83 33.28 3crg s LYS 57 CO -0.09 0.47 1.53 0.45 -0.36 0.00 0.00 175.35 177.36 3crg s SER 58 N -0.25 6.72 0.34 1.43 0.15 0.33 -0.29 113.70 122.12 3crg s SER 58 Ca 0.05 2.01 0.12 0.00 0.70 0.00 0.00 55.95 58.83 3crg s SER 58 Cb -0.13 -2.53 0.62 0.00 -1.71 0.00 0.00 66.02 62.27 3crg s SER 58 CO 0.02 -0.91 1.77 0.71 1.20 0.00 0.00 173.24 176.03 3crg h THR 59 N 5.61 1.32 -0.14 6.45 1.35 -1.70 0.28 112.91 126.08 3crg h THR 59 Ca -0.35 -1.51 -0.14 0.00 -0.55 0.00 0.00 66.41 63.86 3crg h THR 59 Cb 1.15 1.81 0.00 0.00 -1.73 0.00 0.00 68.15 69.39 3crg h THR 59 CO 0.96 0.43 -0.45 -0.08 -0.25 0.00 0.00 175.52 176.14 3crg h GLU 60 N 0.00 0.55 0.00 4.72 4.57 -1.79 -3.38 114.58 119.26 3crg h GLU 60 Ca -0.00 -0.40 0.00 0.00 -1.18 0.00 0.00 59.36 57.77 3crg h GLU 60 Cb 0.78 0.07 0.00 0.00 -0.16 0.00 0.00 28.75 29.44 3crg h GLU 60 CO 0.06 1.03 -1.14 0.25 -1.18 0.00 0.00 179.01 178.03 3crg n THR 61 N -4.25 0.00 -0.30 0.32 -2.24 -1.21 -5.00 114.28 101.59 3crg n THR 61 Ca -0.07 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.46 3crg n THR 61 Cb 0.57 0.51 0.00 0.00 -2.10 0.00 0.00 70.33 69.31 3crg n THR 61 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3crg n GLY 62 N 1.68 1.75 3.78 3.38 0.00 0.96 -5.02 105.19 111.72 3crg n GLY 62 Ca -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 3crg n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3crg s GLN 63 N -0.23 3.10 -0.08 1.61 -0.21 -1.26 -4.66 119.66 117.94 3crg s GLN 63 Ca 0.00 1.43 -0.02 0.00 0.02 0.00 0.00 55.36 56.79 3crg s GLN 63 Cb 0.00 -1.99 -0.04 0.00 1.00 0.00 0.00 33.01 31.99 3crg s GLN 63 CO 0.00 -1.02 0.04 0.71 -2.12 0.00 0.00 175.29 172.90 3crg s TYR 64 N -2.16 3.25 0.41 0.91 1.51 -0.03 -0.52 117.35 120.72 3crg s TYR 64 Ca 0.68 0.25 -0.26 0.00 -1.01 0.00 0.00 57.07 56.73 3crg s TYR 64 Cb -0.21 -1.80 -0.09 0.00 -0.11 0.00 0.00 41.96 39.76 3crg s TYR 64 CO 0.35 0.53 1.30 -1.17 -1.11 0.00 0.00 175.55 175.45 3crg s LEU 65 N -1.07 4.21 0.13 -1.29 2.96 0.28 -0.08 118.68 123.81 3crg s LEU 65 Ca 0.15 2.65 -0.10 0.00 -0.22 0.00 0.00 54.13 56.61 3crg s LEU 65 Cb -0.12 -3.91 0.00 0.00 0.50 0.00 0.00 46.19 42.66 3crg s LEU 65 CO 0.05 -0.86 0.27 0.00 -1.32 0.00 0.00 176.35 174.48 3crg s ALA 66 N -1.27 -0.26 -0.07 5.97 0.00 0.26 -4.37 121.76 122.02 3crg s ALA 66 Ca 0.57 -0.63 0.02 0.00 0.00 0.00 0.00 51.96 51.93 3crg s ALA 66 Cb -0.38 0.67 0.01 0.00 0.00 0.00 0.00 23.12 23.42 3crg s ALA 66 CO 0.49 -0.59 -0.12 1.41 0.00 0.00 0.00 175.76 176.95 3crg s MET 67 N -3.89 1.66 0.72 0.00 1.75 -0.72 -0.85 119.30 117.96 3crg s MET 67 Ca 0.09 -0.39 -0.08 0.00 -1.25 0.00 0.00 55.69 54.06 3crg s MET 67 Cb 0.04 -1.39 0.16 0.00 2.84 0.00 0.00 34.83 36.47 3crg s MET 67 CO -0.07 0.01 0.98 -0.40 -0.65 0.00 0.00 175.02 174.90 3crg n ASP 68 N 3.87 0.53 0.08 1.11 5.68 -0.16 -4.86 116.55 122.80 3crg n ASP 68 Ca -0.23 -1.63 0.09 0.00 -0.50 0.00 0.00 54.79 52.52 3crg n ASP 68 Cb 0.52 -0.71 0.39 0.00 -1.14 0.00 0.00 41.12 40.18 3crg n ASP 68 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 3crg n THR 69 N -3.12 1.08 1.18 2.12 -2.24 -1.26 -0.98 114.28 111.06 3crg n THR 69 Ca 0.14 0.38 0.13 0.00 -2.27 0.00 0.00 64.05 62.42 3crg n THR 69 Cb 0.48 -1.28 0.29 0.00 -2.10 0.00 0.00 70.33 67.72 3crg n THR 69 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3crg n ASP 70 N -1.94 2.36 0.00 3.42 8.00 -1.26 -4.94 116.55 122.18 3crg n ASP 70 Ca 0.01 -1.79 0.00 0.00 0.71 0.00 0.00 54.79 53.73 3crg n ASP 70 Cb 0.14 -0.02 0.00 0.00 -0.02 0.00 0.00 41.12 41.23 3crg n ASP 70 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3crg n GLY 71 N 1.28 0.72 3.81 0.44 0.00 -0.15 -4.65 105.19 106.65 3crg n GLY 71 Ca 0.16 -0.11 -0.36 0.00 0.00 0.00 0.00 46.02 45.71 3crg n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3crg s LEU 72 N 0.00 4.32 0.43 0.99 1.02 -1.26 0.72 118.68 124.90 3crg s LEU 72 Ca 0.00 0.39 -0.22 0.00 0.02 0.00 0.00 54.13 54.32 3crg s LEU 72 Cb 0.00 -2.11 -0.10 0.00 0.02 0.00 0.00 46.19 44.01 3crg s LEU 72 CO 0.00 0.30 1.00 -0.76 0.02 0.00 0.00 176.35 176.92 3crg s LEU 73 N -0.42 4.00 0.22 1.79 1.43 -1.26 -0.99 118.68 123.44 3crg s LEU 73 Ca 0.13 1.87 -0.18 0.00 -1.03 0.00 0.00 54.13 54.92 3crg s LEU 73 Cb -0.12 -4.40 0.02 0.00 0.03 0.00 0.00 46.19 41.72 3crg s LEU 73 CO 0.02 -0.50 0.56 -0.72 0.23 0.00 0.00 176.35 175.93 3crg s TYR 74 N -1.92 -0.07 -0.20 0.29 1.13 -0.03 -4.44 117.35 112.10 3crg s TYR 74 Ca 0.61 -0.29 -0.16 0.00 -1.41 0.00 0.00 57.07 55.82 3crg s TYR 74 Cb -0.16 0.43 -0.04 0.00 -1.10 0.00 0.00 41.96 41.09 3crg s TYR 74 CO 0.20 -0.99 0.41 0.20 -2.51 0.00 0.00 175.55 172.86 3crg s GLY 75 N -2.90 2.08 -0.04 5.49 0.00 0.63 -0.57 107.32 111.99 3crg s GLY 75 Ca 0.11 -0.52 -0.03 0.00 0.00 0.00 0.00 44.72 44.27 3crg s GLY 75 CO 0.00 0.85 0.15 -0.45 0.00 0.00 0.00 173.10 173.65 3crg s SER 76 N 1.08 6.21 0.48 1.64 0.15 0.89 -4.78 113.70 119.37 3crg s SER 76 Ca 0.19 0.34 0.30 0.00 0.70 0.00 0.00 55.95 57.48 3crg s SER 76 Cb -0.15 -1.93 1.10 0.00 -1.71 0.00 0.00 66.02 63.33 3crg s SER 76 CO 0.08 0.31 1.87 1.56 1.20 0.00 0.00 173.24 178.26 3crg h GLN 77 N 4.25 0.00 -4.83 5.44 1.08 -1.93 -0.05 115.11 119.07 3crg h GLN 77 Ca -0.51 0.00 -0.30 0.00 -1.45 0.00 0.00 58.65 56.40 3crg h GLN 77 Cb 1.20 0.00 -0.18 0.00 -0.05 0.00 0.00 27.48 28.44 3crg h GLN 77 CO 0.64 0.00 -0.73 0.95 -0.95 0.00 0.00 178.83 178.74 3crg s THR 78 N -3.51 0.80 -0.93 -0.54 -4.23 -1.26 -4.85 115.64 101.11 3crg s THR 78 Ca 0.03 -1.51 -0.20 0.00 -1.18 0.00 0.00 61.69 58.83 3crg s THR 78 Cb 0.08 -1.18 0.11 0.00 1.34 0.00 0.00 72.50 72.85 3crg s THR 78 CO 0.55 -0.54 1.19 -2.16 -0.54 0.00 0.00 174.62 173.12 3crg s PRO 79 N -2.55 3.57 0.05 3.99 0.04 -1.26 -4.72 135.00 134.12 3crg s PRO 79 Ca 0.02 -1.56 0.00 0.00 0.04 0.00 0.00 61.00 59.49 3crg s PRO 79 Cb -0.04 -4.97 0.00 0.00 0.04 0.00 0.00 34.50 29.53 3crg s PRO 79 CO -0.01 -1.87 0.02 0.27 0.04 0.00 0.00 177.00 175.45 3crg n ASN 80 N 7.14 1.67 0.24 6.66 0.23 -1.26 -4.96 115.26 124.98 3crg n ASN 80 Ca 0.24 -1.21 0.17 0.00 -0.53 0.00 0.00 54.58 53.25 3crg n ASN 80 Cb 0.49 0.02 0.87 0.00 -2.08 0.00 0.00 39.78 39.08 3crg n ASN 80 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3crg h ALA 81 N 0.89 1.68 -0.00 -2.53 0.00 -1.99 0.66 119.26 117.97 3crg h ALA 81 Ca -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3crg h ALA 81 Cb 0.13 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3crg h ALA 81 CO 0.06 -0.22 -0.02 0.09 0.00 0.00 0.00 179.25 179.16 3crg n ASN 82 N -3.73 0.10 -0.72 0.00 3.02 -1.26 -3.51 115.26 109.16 3crg n ASN 82 Ca 0.00 -0.34 0.10 0.00 -0.03 0.00 0.00 54.58 54.31 3crg n ASN 82 Cb 0.26 -0.21 0.07 0.00 -0.61 0.00 0.00 39.78 39.29 3crg n ASN 82 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3crg s LEU 84 N -1.69 4.32 0.01 0.00 1.43 -1.23 -4.43 118.68 117.09 3crg s LEU 84 Ca 0.21 0.92 0.06 0.00 -1.03 0.00 0.00 54.13 54.29 3crg s LEU 84 Cb 0.16 -2.76 -0.02 0.00 0.03 0.00 0.00 46.19 43.60 3crg s LEU 84 CO 0.27 0.03 -0.18 -0.36 0.23 0.00 0.00 176.35 176.35 3crg s PHE 85 N 0.38 1.57 -0.51 0.29 0.40 -0.55 -1.02 117.98 118.53 3crg s PHE 85 Ca 0.28 -0.33 -0.24 0.00 -0.60 0.00 0.00 56.93 56.04 3crg s PHE 85 Cb -0.16 -0.97 0.04 0.00 0.51 0.00 0.00 43.02 42.43 3crg s PHE 85 CO 0.12 0.02 0.87 -0.51 0.70 0.00 0.00 175.22 176.43 3crg s LEU 86 N -0.76 4.20 -0.25 -0.37 1.43 0.33 -0.61 118.68 122.64 3crg s LEU 86 Ca 0.06 -0.27 -0.23 0.00 -1.03 0.00 0.00 54.13 52.66 3crg s LEU 86 Cb -0.07 -2.88 -0.01 0.00 0.03 0.00 0.00 46.19 43.25 3crg s LEU 86 CO 0.00 -1.10 0.74 -0.70 0.23 0.00 0.00 176.35 175.52 3crg s GLU 87 N 3.65 4.14 0.08 1.70 2.12 -0.42 -1.91 118.70 128.06 3crg s GLU 87 Ca 0.30 0.75 0.02 0.00 0.36 0.00 0.00 54.97 56.39 3crg s GLU 87 Cb -0.13 -3.65 -0.04 0.00 0.26 0.00 0.00 34.13 30.57 3crg s GLU 87 CO 0.20 -0.48 -0.06 1.03 -0.54 0.00 0.00 175.26 175.41 3crg s ARG 88 N 2.70 0.72 0.36 4.30 1.81 -0.45 -4.64 118.95 123.74 3crg s ARG 88 Ca 0.31 -1.15 -0.25 0.00 -1.72 0.00 0.00 55.73 52.91 3crg s ARG 88 Cb -0.15 -0.18 -0.10 0.00 -0.45 0.00 0.00 34.95 34.07 3crg s ARG 88 CO 0.08 -0.01 0.99 -1.17 -0.68 0.00 0.00 175.30 174.51 3crg s LEU 89 N -2.61 4.24 0.00 2.53 2.96 0.08 -0.57 118.68 125.32 3crg s LEU 89 Ca 0.05 1.91 0.01 0.00 -0.22 0.00 0.00 54.13 55.88 3crg s LEU 89 Cb 0.01 -4.10 -0.01 0.00 0.50 0.00 0.00 46.19 42.59 3crg s LEU 89 CO -0.04 -0.24 -0.03 -0.70 -1.32 0.00 0.00 176.35 174.02 3crg s GLU 90 N -2.28 0.24 -1.30 1.98 2.56 0.15 -4.82 118.70 115.23 3crg s GLU 90 Ca 0.54 -0.20 -0.09 0.00 0.00 0.00 0.00 54.97 55.21 3crg s GLU 90 Cb -0.20 -0.17 0.07 0.00 2.00 0.00 0.00 34.13 35.83 3crg s GLU 90 CO 0.25 0.04 0.50 0.39 -0.56 0.00 0.00 175.26 175.88 3crg n GLU 91 N 2.74 -3.44 -1.89 4.30 1.02 -1.26 -0.82 120.64 121.29 3crg n GLU 91 Ca -0.14 0.49 -0.16 0.00 -0.02 0.00 0.00 57.16 57.32 3crg n GLU 91 Cb 0.58 -5.20 -0.04 0.00 -0.02 0.00 0.00 31.44 26.76 3crg n GLU 91 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3crg n ASN 92 N -2.31 -4.56 0.02 1.62 4.13 -1.26 -4.63 115.26 108.28 3crg n ASN 92 Ca -0.02 0.27 0.00 0.00 1.68 0.00 0.00 54.58 56.52 3crg n ASN 92 Cb 0.54 -4.00 0.00 0.00 -1.54 0.00 0.00 39.78 34.78 3crg n ASN 92 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 3crg n HIS 93 N -2.78 -1.79 -2.19 3.10 -0.00 0.00 -5.15 115.22 106.42 3crg n HIS 93 Ca -0.18 0.14 -0.27 0.00 0.46 0.00 0.00 57.72 57.87 3crg n HIS 93 Cb 0.59 0.76 0.06 0.00 -0.12 0.00 0.00 29.99 31.27 3crg n HIS 93 CO 0.00 0.00 0.00 0.71 0.46 0.00 0.00 176.34 177.51 3crg s TYR 94 N -2.00 3.06 -0.11 1.57 2.02 -0.25 -4.80 117.35 116.83 3crg s TYR 94 Ca 0.00 0.60 -0.04 0.00 -0.37 0.00 0.00 57.07 57.26 3crg s TYR 94 Cb 0.00 -3.09 -0.03 0.00 -0.40 0.00 0.00 41.96 38.44 3crg s TYR 94 CO 0.00 -1.26 0.03 -0.80 -1.57 0.00 0.00 175.55 171.95 3crg s ASN 95 N -4.45 5.44 0.21 2.29 -0.87 0.36 0.35 114.94 118.27 3crg s ASN 95 Ca 0.58 0.16 0.09 0.00 -1.57 0.00 0.00 52.86 52.13 3crg s ASN 95 Cb -0.11 -1.66 -0.05 0.00 -0.02 0.00 0.00 41.25 39.41 3crg s ASN 95 CO 0.46 0.34 -0.17 0.42 -2.57 0.00 0.00 177.10 175.58 3crg s THR 96 N -0.62 1.95 -0.16 1.60 -4.23 0.26 -0.92 115.64 113.52 3crg s THR 96 Ca 0.11 -2.17 -0.02 0.00 -1.18 0.00 0.00 61.69 58.42 3crg s THR 96 Cb -0.12 -2.05 0.05 0.00 1.34 0.00 0.00 72.50 71.72 3crg s THR 96 CO 0.02 -0.46 0.02 -0.31 -0.54 0.00 0.00 174.62 173.35 3crg s TYR 97 N -2.57 1.02 -0.13 3.99 2.02 -1.26 -1.34 117.35 119.07 3crg s TYR 97 Ca 0.22 -0.73 -0.06 0.00 -0.37 0.00 0.00 57.07 56.13 3crg s TYR 97 Cb -0.03 -1.01 -0.04 0.00 -0.40 0.00 0.00 41.96 40.48 3crg s TYR 97 CO 0.09 -0.55 0.07 0.42 -1.57 0.00 0.00 175.55 174.00 3crg s ILE 98 N 1.86 4.85 0.06 2.71 1.01 -0.80 -1.08 121.20 129.81 3crg s ILE 98 Ca 0.00 -0.03 -0.30 0.00 0.00 0.00 0.00 60.65 60.32 3crg s ILE 98 Cb -0.16 -3.12 -0.09 0.00 0.01 0.00 0.00 42.46 39.10 3crg s ILE 98 CO -0.07 0.55 1.90 -0.55 0.00 0.00 0.00 174.94 176.77 3crg s SER 99 N -0.42 6.45 0.14 3.58 0.15 0.56 -0.51 113.70 123.65 3crg s SER 99 Ca 0.10 2.68 -0.14 0.00 0.70 0.00 0.00 55.95 59.29 3crg s SER 99 Cb -0.12 -2.54 0.01 0.00 -1.71 0.00 0.00 66.02 61.65 3crg s SER 99 CO 0.02 -1.03 1.61 0.50 1.20 0.00 0.00 173.24 175.54 3crg h LYS 100 N 9.81 0.77 -0.43 5.44 3.64 -1.40 0.22 116.57 134.63 3crg h LYS 100 Ca -0.48 -0.22 0.06 0.00 -1.27 0.00 0.00 60.65 58.74 3crg h LYS 100 Cb 1.23 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.94 3crg h LYS 100 CO 0.94 0.80 0.29 0.00 -2.27 0.00 0.00 179.45 179.21 3crg h ALA 101 N 0.94 1.98 -0.29 5.00 0.00 -1.76 -2.35 119.26 122.79 3crg h ALA 101 Ca 0.14 -0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.84 3crg h ALA 101 Cb 0.42 -0.08 -0.14 0.00 0.00 0.00 0.00 17.79 17.99 3crg h ALA 101 CO 0.01 -0.06 -0.45 0.72 0.00 0.00 0.00 179.25 179.47 3crg n HIS 102 N -4.47 0.99 -0.17 0.00 8.25 -1.09 -4.81 115.22 113.91 3crg n HIS 102 Ca 0.05 -1.75 0.08 0.00 -0.26 0.00 0.00 57.72 55.85 3crg n HIS 102 Cb 0.26 -0.36 0.38 0.00 1.12 0.00 0.00 29.99 31.38 3crg n HIS 102 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3crg h ALA 103 N 1.32 1.76 0.00 -1.41 0.00 -0.38 -1.04 119.26 119.50 3crg h ALA 103 Ca 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3crg h ALA 103 Cb 1.27 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.88 3crg h ALA 103 CO 0.31 0.11 0.00 1.05 0.00 0.00 0.00 179.25 180.73 3crg h GLU 104 N 0.70 0.00 -0.02 0.00 9.09 -1.86 -1.40 114.58 121.09 3crg h GLU 104 Ca 0.32 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.73 3crg h GLU 104 Cb 0.34 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.44 3crg h GLU 104 CO -0.11 0.00 -0.12 1.63 0.05 0.00 0.00 179.01 180.46 3crg n LYS 105 N -2.69 1.76 -3.61 1.06 5.02 -0.40 -4.96 118.16 114.34 3crg n LYS 105 Ca -0.00 -1.32 -0.20 0.00 -2.02 0.00 0.00 58.31 54.77 3crg n LYS 105 Cb 0.18 -1.47 0.05 0.00 -0.02 0.00 0.00 35.03 33.77 3crg n LYS 105 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3crg n ASN 106 N 0.54 -1.44 -4.60 4.39 4.13 -0.53 -4.96 115.26 112.80 3crg n ASN 106 Ca 0.14 -0.75 -0.41 0.00 1.68 0.00 0.00 54.58 55.24 3crg n ASN 106 Cb 0.48 -4.42 -0.07 0.00 -1.54 0.00 0.00 39.78 34.24 3crg n ASN 106 CO 0.00 0.00 0.00 0.26 0.28 0.00 0.00 177.26 177.80 3crg s TRP 107 N -3.57 3.21 0.27 3.10 0.52 -1.25 -4.51 118.94 116.72 3crg s TRP 107 Ca 0.00 0.56 0.08 0.00 0.02 0.00 0.00 56.10 56.75 3crg s TRP 107 Cb -0.00 -2.99 -0.04 0.00 -1.15 0.00 0.00 33.47 29.29 3crg s TRP 107 CO 0.78 -0.48 0.17 -0.06 0.02 0.00 0.00 176.95 177.38 3crg s PHE 108 N 2.61 2.97 0.03 -1.98 0.40 -1.26 -0.32 117.98 120.41 3crg s PHE 108 Ca 0.25 -0.18 -0.29 0.00 -0.60 0.00 0.00 56.93 56.10 3crg s PHE 108 Cb -0.15 -1.44 -0.04 0.00 0.51 0.00 0.00 43.02 41.90 3crg s PHE 108 CO 0.12 0.48 0.95 0.08 0.70 0.00 0.00 175.22 177.55 3crg s VAL 109 N -2.22 4.78 -0.01 -0.44 1.01 -0.24 -4.52 120.40 118.76 3crg s VAL 109 Ca 0.34 2.01 -0.27 0.00 0.00 0.00 0.00 61.98 64.07 3crg s VAL 109 Cb -0.07 -4.30 0.06 0.00 0.00 0.00 0.00 36.38 32.08 3crg s VAL 109 CO 0.24 0.21 0.59 -0.83 0.00 0.00 0.00 175.10 175.32 3crg s GLY 110 N 0.70 -0.50 -0.09 4.51 0.00 -1.26 -4.42 107.32 106.26 3crg s GLY 110 Ca 0.49 0.98 0.03 0.00 0.00 0.00 0.00 44.72 46.22 3crg s GLY 110 CO 0.28 0.65 -0.18 1.08 0.00 0.00 0.00 173.10 174.92 3crg s LEU 111 N -1.51 1.88 0.97 0.66 1.43 -0.83 -0.85 118.68 120.43 3crg s LEU 111 Ca -0.09 -0.45 -0.12 0.00 -1.03 0.00 0.00 54.13 52.44 3crg s LEU 111 Cb -0.01 -1.16 0.17 0.00 0.03 0.00 0.00 46.19 45.23 3crg s LEU 111 CO 0.05 0.09 1.10 -0.54 0.23 0.00 0.00 176.35 177.28 3crg s LYS 112 N 0.57 0.69 0.49 1.70 1.02 0.11 -4.57 119.74 119.75 3crg s LYS 112 Ca -0.15 0.52 0.19 0.00 0.02 0.00 0.00 55.97 56.55 3crg s LYS 112 Cb -0.17 -1.77 1.22 0.00 -0.52 0.00 0.00 37.83 36.60 3crg s LYS 112 CO 0.05 -2.55 2.06 0.87 -0.92 0.00 0.00 175.35 174.86 3crg h LYS 113 N -1.76 0.00 0.00 1.68 1.57 -1.87 -1.68 116.57 114.51 3crg h LYS 113 Ca -0.53 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.25 3crg h LYS 113 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.63 3crg h LYS 113 CO 0.58 0.12 0.00 0.27 -0.57 0.00 0.00 179.45 179.85 3crg n ASN 114 N -4.20 0.00 0.00 0.86 0.23 -1.26 -4.68 115.26 106.21 3crg n ASN 114 Ca -0.03 0.39 0.00 0.00 -0.53 0.00 0.00 54.58 54.42 3crg n ASN 114 Cb 0.20 -0.46 0.00 0.00 -2.08 0.00 0.00 39.78 37.43 3crg n ASN 114 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3crg n GLY 115 N 1.27 0.50 3.95 4.83 0.00 -0.63 -5.02 105.19 110.09 3crg n GLY 115 Ca 0.08 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.86 3crg n GLY 115 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3crg s SER 116 N -2.63 5.53 0.32 1.61 1.04 -1.26 -0.67 113.70 117.65 3crg s SER 116 Ca 0.00 0.29 -0.26 0.00 0.48 0.00 0.00 55.95 56.46 3crg s SER 116 Cb 0.00 -1.33 -0.10 0.00 0.10 0.00 0.00 66.02 64.69 3crg s SER 116 CO 0.00 -0.98 0.95 0.00 0.98 0.00 0.00 173.24 174.19 3crg s LYS 118 N -2.00 3.54 0.44 0.00 1.02 -0.03 -4.73 119.74 117.98 3crg s LYS 118 Ca 0.50 -0.09 -0.25 0.00 0.02 0.00 0.00 55.97 56.15 3crg s LYS 118 Cb -0.20 -3.86 -0.09 0.00 -0.52 0.00 0.00 37.83 33.16 3crg s LYS 118 CO 0.25 -0.84 1.23 2.89 -0.92 0.00 0.00 175.35 177.96 3crg n ARG 119 N 6.15 1.79 -0.36 1.68 1.85 -1.26 -4.41 116.66 122.10 3crg n ARG 119 Ca -0.01 0.64 0.03 0.00 -1.00 0.00 0.00 57.85 57.51 3crg n ARG 119 Cb 0.48 -2.34 0.10 0.00 -1.05 0.00 0.00 32.46 29.64 3crg n ARG 119 CO 0.00 0.00 0.00 0.78 -0.01 0.00 0.00 177.63 178.40 3crg h GLY 120 N 1.90 0.44 2.00 2.89 0.00 0.06 0.18 103.07 110.54 3crg h GLY 120 Ca -0.48 0.40 -0.00 0.00 0.00 0.00 0.00 47.33 47.26 3crg h GLY 120 CO 0.59 -0.30 -0.00 -2.55 0.00 0.00 0.00 176.54 174.27 3crg h PRO 121 N -0.00 0.00 -0.25 4.80 0.11 -1.84 -1.44 132.00 133.38 3crg h PRO 121 Ca 0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.53 3crg h PRO 121 Cb 0.66 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.77 3crg h PRO 121 CO -0.99 0.00 0.00 0.54 -0.21 0.00 0.00 178.00 177.34 3crg n ARG 122 N -3.17 2.07 -3.98 1.05 5.12 0.63 -4.91 116.66 113.48 3crg n ARG 122 Ca -0.03 -1.61 -0.21 0.00 -1.93 0.00 0.00 57.85 54.07 3crg n ARG 122 Cb 0.11 -1.44 -0.03 0.00 -1.16 0.00 0.00 32.46 29.93 3crg n ARG 122 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 3crg s THR 123 N -1.68 4.49 -0.15 0.55 -4.23 -0.54 -4.94 115.64 109.13 3crg s THR 123 Ca 0.35 -1.26 -0.34 0.00 -1.18 0.00 0.00 61.69 59.26 3crg s THR 123 Cb 0.20 -3.49 0.13 0.00 1.34 0.00 0.00 72.50 70.68 3crg s THR 123 CO 0.28 -0.30 1.19 -1.38 -0.54 0.00 0.00 174.62 173.87 3crg s HIS 124 N -2.12 -0.14 0.50 3.99 -3.43 -1.26 -4.84 115.29 107.98 3crg s HIS 124 Ca 0.35 0.07 -0.22 0.00 -0.80 0.00 0.00 55.06 54.46 3crg s HIS 124 Cb -0.08 0.52 -0.08 0.00 -1.43 0.00 0.00 32.58 31.52 3crg s HIS 124 CO 0.27 -0.25 1.13 0.66 -2.00 0.00 0.00 174.74 174.55 3crg n TYR 125 N -0.16 1.55 0.00 0.38 4.01 -1.26 -2.88 117.16 118.80 3crg n TYR 125 Ca -0.01 0.48 0.00 0.00 -0.16 0.00 0.00 57.90 58.21 3crg n TYR 125 Cb 0.59 -2.27 0.00 0.00 -0.31 0.00 0.00 39.34 37.35 3crg n TYR 125 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3crg n GLY 126 N 1.03 1.32 3.88 2.72 0.00 -1.26 -5.07 105.19 107.81 3crg n GLY 126 Ca 0.10 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.82 3crg n GLY 126 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3crg s GLN 127 N -0.87 3.66 0.19 1.61 -0.21 -1.14 -5.00 119.66 117.90 3crg s GLN 127 Ca 0.00 0.54 0.18 0.00 0.02 0.00 0.00 55.36 56.09 3crg s GLN 127 Cb 0.00 -2.25 -0.01 0.00 1.00 0.00 0.00 33.01 31.75 3crg s GLN 127 CO 0.00 -0.30 1.13 0.87 -2.12 0.00 0.00 175.29 174.87 3crg h LYS 128 N 0.35 0.00 0.00 2.91 1.79 -1.98 -3.34 116.57 116.30 3crg h LYS 128 Ca -0.46 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 57.99 3crg h LYS 128 Cb 1.19 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.84 3crg h LYS 128 CO 0.62 0.29 -0.09 0.00 -1.08 0.00 0.00 179.45 179.19 3crg h ALA 129 N 1.59 1.39 -0.01 3.86 0.00 -1.95 -2.68 119.26 121.46 3crg h ALA 129 Ca -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.76 3crg h ALA 129 Cb 1.38 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.15 3crg h ALA 129 CO 0.04 0.12 -0.25 0.44 0.00 0.00 0.00 179.25 179.60 3crg n ILE 130 N -3.77 0.00 -3.04 0.00 -5.35 -1.25 -1.97 119.36 103.99 3crg n ILE 130 Ca -0.02 -0.20 -0.41 0.00 -0.27 0.00 0.00 62.75 61.85 3crg n ILE 130 Cb 0.20 0.66 -0.06 0.00 -1.74 0.00 0.00 39.64 38.70 3crg n ILE 130 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3crg s LEU 131 N -2.39 4.08 0.23 7.28 1.43 -1.01 -4.40 118.68 123.90 3crg s LEU 131 Ca 0.26 0.83 0.10 0.00 -1.03 0.00 0.00 54.13 54.29 3crg s LEU 131 Cb 0.19 -2.97 -0.05 0.00 0.03 0.00 0.00 46.19 43.39 3crg s LEU 131 CO 0.49 -0.41 -0.18 -0.36 0.23 0.00 0.00 176.35 176.12 3crg s PHE 132 N 2.55 2.03 -0.09 0.29 0.40 -0.09 -2.48 117.98 120.59 3crg s PHE 132 Ca 0.29 -0.43 0.00 0.00 -0.60 0.00 0.00 56.93 56.20 3crg s PHE 132 Cb -0.15 -0.93 0.02 0.00 0.51 0.00 0.00 43.02 42.47 3crg s PHE 132 CO 0.08 0.52 -0.08 -0.51 0.70 0.00 0.00 175.22 175.94 3crg s LEU 133 N -3.24 1.27 0.13 -0.37 1.43 0.05 -0.48 118.68 117.47 3crg s LEU 133 Ca 0.25 -0.27 -0.30 0.00 -1.03 0.00 0.00 54.13 52.77 3crg s LEU 133 Cb -0.04 -0.78 -0.07 0.00 0.03 0.00 0.00 46.19 45.34 3crg s LEU 133 CO 0.11 -0.08 1.15 -2.16 0.23 0.00 0.00 176.35 175.59 3crg s PRO 134 N 1.40 4.52 0.06 1.29 0.04 -1.26 -1.67 135.00 139.37 3crg s PRO 134 Ca -0.01 1.75 0.05 0.00 0.04 0.00 0.00 61.00 62.83 3crg s PRO 134 Cb -0.13 -3.30 -0.03 0.00 0.04 0.00 0.00 34.50 31.08 3crg s PRO 134 CO -0.04 -0.08 -0.15 -0.51 0.04 0.00 0.00 177.00 176.26 3crg s LEU 135 N 0.22 2.23 0.51 -3.56 1.43 0.66 -4.94 118.68 115.24 3crg s LEU 135 Ca 0.53 -0.55 -0.22 0.00 -1.03 0.00 0.00 54.13 52.87 3crg s LEU 135 Cb -0.30 -0.62 -0.06 0.00 0.03 0.00 0.00 46.19 45.25 3crg s LEU 135 CO 0.33 -0.00 1.24 -2.16 0.23 0.00 0.00 176.35 175.98 3crg s PRO 136 N -1.47 3.40 0.00 1.29 0.04 -1.26 0.08 135.00 137.08 3crg s PRO 136 Ca 0.01 1.93 0.25 0.00 0.04 0.00 0.00 61.00 63.23 3crg s PRO 136 Cb -0.09 -2.26 1.47 0.00 0.04 0.00 0.00 34.50 33.66 3crg s PRO 136 CO 0.02 -0.89 1.83 1.33 0.04 0.00 0.00 177.00 179.33