#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 1.22 -2.73 -1.40 7.35 -1.26 -5.03 117.46 115.61 3crg n PHE 1 Ca 0.00 -1.77 -0.42 0.00 -0.76 0.00 0.00 57.45 54.49 3crg n PHE 1 Cb 0.00 -0.24 -0.03 0.00 0.35 0.00 0.00 39.48 39.56 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 -3.35 7.07 0.10 -2.13 0.01 -1.26 -5.03 114.94 110.34 3crg s ASN 2 Ca 0.35 1.33 0.05 0.00 -0.71 0.00 0.00 52.86 53.87 3crg s ASN 2 Cb 0.36 -2.52 -0.04 0.00 0.41 0.00 0.00 41.25 39.46 3crg s ASN 2 CO -0.05 -0.57 0.03 -0.76 -1.51 0.00 0.00 177.10 174.24 3crg s LEU 3 N 2.79 3.57 0.71 0.60 1.43 -1.26 -0.91 118.68 125.60 3crg s LEU 3 Ca 0.43 -0.14 -0.11 0.00 -1.03 0.00 0.00 54.13 53.27 3crg s LEU 3 Cb -0.16 -2.27 0.02 0.00 0.03 0.00 0.00 46.19 43.80 3crg s LEU 3 CO 0.09 0.16 1.07 -2.16 0.23 0.00 0.00 176.35 175.74 3crg s PRO 4 N -2.43 2.81 0.48 1.29 0.04 -1.26 -4.58 135.00 131.36 3crg s PRO 4 Ca 0.27 1.01 0.27 0.00 0.04 0.00 0.00 61.00 62.59 3crg s PRO 4 Cb -0.12 -1.97 0.76 0.00 0.04 0.00 0.00 34.50 33.21 3crg s PRO 4 CO 0.20 -1.20 1.76 -1.00 0.04 0.00 0.00 177.00 176.80 3crg h PRO 5 N -0.77 0.00 -7.16 0.56 0.13 -1.98 -3.48 132.00 119.30 3crg h PRO 5 Ca -0.44 0.00 -0.39 0.00 -0.87 0.00 0.00 66.00 64.30 3crg h PRO 5 Cb 1.21 0.00 0.21 0.00 0.13 0.00 0.00 31.00 32.55 3crg h PRO 5 CO 0.56 0.01 -0.03 0.20 -0.23 0.00 0.00 178.00 178.50 3crg s GLY 6 N -4.20 1.47 0.35 1.56 0.00 -1.26 -5.09 107.32 100.15 3crg s GLY 6 Ca 0.05 -0.86 0.04 0.00 0.00 0.00 0.00 44.72 43.94 3crg s GLY 6 CO 0.62 0.11 0.15 0.54 0.00 0.00 0.00 173.10 174.51 3crg s ASN 7 N -3.40 2.08 -0.18 1.64 2.20 -1.26 -5.07 114.94 110.95 3crg s ASN 7 Ca 0.70 -1.60 0.16 0.00 -0.94 0.00 0.00 52.86 51.17 3crg s ASN 7 Cb -0.12 0.40 0.58 0.00 -2.00 0.00 0.00 41.25 40.12 3crg s ASN 7 CO 0.57 -0.89 1.49 -1.22 -2.94 0.00 0.00 177.10 174.11 3crg n TYR 8 N -0.72 1.17 -0.19 1.54 4.01 -1.26 -4.65 117.16 117.07 3crg n TYR 8 Ca -0.01 -0.81 -0.07 0.00 -0.16 0.00 0.00 57.90 56.84 3crg n TYR 8 Cb 0.65 -0.33 0.02 0.00 -0.31 0.00 0.00 39.34 39.37 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 2.37 0.76 -6.29 -0.72 1.57 -1.98 -3.44 116.57 108.83 3crg h LYS 9 Ca 0.00 -0.10 -0.59 0.00 -1.87 0.00 0.00 60.65 58.09 3crg h LYS 9 Cb 1.51 -0.14 -0.12 0.00 0.08 0.00 0.00 32.23 33.56 3crg h LYS 9 CO 0.26 0.61 -0.69 0.15 -0.57 0.00 0.00 179.45 179.21 3crg s LYS 10 N -5.78 2.13 0.79 3.15 1.02 -1.26 -5.10 119.74 114.70 3crg s LYS 10 Ca -0.13 -1.40 -0.11 0.00 0.02 0.00 0.00 55.97 54.34 3crg s LYS 10 Cb 0.12 -2.11 0.07 0.00 -0.52 0.00 0.00 37.83 35.39 3crg s LYS 10 CO 0.77 0.39 1.12 -2.14 -0.92 0.00 0.00 175.35 174.56 3crg s PRO 11 N -3.34 1.99 0.11 -1.68 0.02 -1.26 -4.73 135.00 126.10 3crg s PRO 11 Ca 0.29 1.34 -0.01 0.00 0.02 0.00 0.00 61.00 62.64 3crg s PRO 11 Cb -0.07 -1.85 -0.04 0.00 0.02 0.00 0.00 34.50 32.55 3crg s PRO 11 CO 0.18 -1.87 0.03 0.15 -0.33 0.00 0.00 177.00 175.16 3crg s LYS 12 N -4.66 0.83 -0.03 5.54 -0.14 0.12 -4.14 119.74 117.27 3crg s LYS 12 Ca 0.64 -1.37 -0.02 0.00 -1.36 0.00 0.00 55.97 53.86 3crg s LYS 12 Cb -0.20 0.22 -0.04 0.00 -1.68 0.00 0.00 37.83 36.13 3crg s LYS 12 CO 0.54 -0.21 0.10 -0.51 -0.76 0.00 0.00 175.35 174.51 3crg s LEU 13 N -3.01 4.02 -0.39 3.17 1.43 0.89 -1.22 118.68 123.57 3crg s LEU 13 Ca 0.19 0.23 -0.06 0.00 -1.03 0.00 0.00 54.13 53.45 3crg s LEU 13 Cb 0.08 -2.26 0.08 0.00 0.03 0.00 0.00 46.19 44.11 3crg s LEU 13 CO -0.02 0.30 0.18 -0.76 0.23 0.00 0.00 176.35 176.28 3crg s LEU 14 N -1.59 4.88 -0.18 1.79 1.43 -1.26 -0.76 118.68 123.00 3crg s LEU 14 Ca 0.22 -1.57 -0.17 0.00 -1.03 0.00 0.00 54.13 51.57 3crg s LEU 14 Cb -0.12 -1.88 -0.04 0.00 0.03 0.00 0.00 46.19 44.18 3crg s LEU 14 CO 0.12 -0.47 0.44 -0.47 0.23 0.00 0.00 176.35 176.20 3crg s TYR 15 N 1.31 3.42 -0.31 0.29 5.04 -0.43 -0.85 117.35 125.83 3crg s TYR 15 Ca 0.03 0.72 -0.12 0.00 -2.44 0.00 0.00 57.07 55.25 3crg s TYR 15 Cb -0.22 -2.55 -0.03 0.00 0.35 0.00 0.00 41.96 39.51 3crg s TYR 15 CO -0.00 0.04 0.22 0.00 -1.34 0.00 0.00 175.55 174.46 3crg h SER 17 N 8.43 0.00 -0.56 0.00 4.64 -1.78 0.16 113.55 124.44 3crg h SER 17 Ca -0.33 0.00 0.08 0.00 -0.47 0.00 0.00 61.79 61.07 3crg h SER 17 Cb 1.17 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 63.16 3crg h SER 17 CO 0.59 0.20 -0.44 -1.13 -0.87 0.00 0.00 176.83 175.18 3crg h ASN 18 N 0.00 -1.52 0.00 4.97 -1.24 -1.81 -3.19 115.58 112.80 3crg h ASN 18 Ca -0.00 0.24 0.00 0.00 0.71 0.00 0.00 56.30 57.25 3crg h ASN 18 Cb 0.47 0.68 0.00 0.00 0.73 0.00 0.00 38.32 40.20 3crg h ASN 18 CO 0.03 -0.34 0.00 0.61 -1.29 0.00 0.00 177.43 176.43 3crg n GLY 19 N -1.40 -0.18 2.08 1.57 0.00 -1.22 -4.76 105.19 101.28 3crg n GLY 19 Ca 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.13 0.32 3.73 -0.02 0.00 0.53 -4.99 105.19 104.64 3crg n GLY 20 Ca 0.00 -0.56 -0.30 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.63 3.09 -0.08 1.61 3.76 -1.09 -4.58 115.29 115.38 3crg s HIS 21 Ca 0.07 0.03 -0.16 0.00 -0.15 0.00 0.00 55.06 54.84 3crg s HIS 21 Cb -0.03 -1.58 -0.05 0.00 1.11 0.00 0.00 32.58 32.03 3crg s HIS 21 CO 0.08 0.50 0.42 -0.06 -0.85 0.00 0.00 174.74 174.84 3crg s PHE 22 N -1.36 3.58 0.20 1.40 0.08 0.46 -0.21 117.98 122.13 3crg s PHE 22 Ca 0.28 0.88 -0.31 0.00 0.12 0.00 0.00 56.93 57.89 3crg s PHE 22 Cb -0.12 -2.43 -0.11 0.00 -0.57 0.00 0.00 43.02 39.80 3crg s PHE 22 CO 0.20 0.35 1.61 -1.17 -0.10 0.00 0.00 175.22 176.11 3crg s LEU 23 N 0.00 4.37 -0.03 -0.37 2.96 -0.03 -1.57 118.68 124.02 3crg s LEU 23 Ca 0.24 2.74 0.04 0.00 -0.22 0.00 0.00 54.13 56.93 3crg s LEU 23 Cb -0.15 -3.60 -0.01 0.00 0.50 0.00 0.00 46.19 42.93 3crg s LEU 23 CO 0.10 -0.87 -0.16 -0.60 -1.32 0.00 0.00 176.35 173.51 3crg s ARG 24 N 0.81 1.46 -0.31 1.98 3.52 0.96 -4.47 118.95 122.91 3crg s ARG 24 Ca 0.70 -0.56 0.03 0.00 -0.13 0.00 0.00 55.73 55.77 3crg s ARG 24 Cb -0.46 -1.34 0.08 0.00 -1.56 0.00 0.00 34.95 31.67 3crg s ARG 24 CO 0.35 0.28 -0.01 0.42 -0.81 0.00 0.00 175.30 175.52 3crg s ILE 25 N -0.14 2.34 0.60 4.11 1.01 -0.88 -2.02 121.20 126.23 3crg s ILE 25 Ca 0.01 -1.97 -0.15 0.00 0.00 0.00 0.00 60.65 58.55 3crg s ILE 25 Cb -0.09 -2.55 -0.03 0.00 0.01 0.00 0.00 42.46 39.80 3crg s ILE 25 CO 0.01 -0.33 1.05 -0.76 0.00 0.00 0.00 174.94 174.90 3crg s LEU 26 N 1.02 3.45 0.41 2.97 1.43 -0.16 -4.83 118.68 122.97 3crg s LEU 26 Ca 0.01 1.73 0.17 0.00 -1.03 0.00 0.00 54.13 55.01 3crg s LEU 26 Cb -0.20 -4.52 1.06 0.00 0.03 0.00 0.00 46.19 42.56 3crg s LEU 26 CO -0.06 -1.12 1.86 -0.65 0.23 0.00 0.00 176.35 176.60 3crg h PRO 27 N 0.29 0.42 -0.02 1.29 0.11 -1.98 0.55 132.00 132.65 3crg h PRO 27 Ca -0.46 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3crg h PRO 27 Cb 1.21 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3crg h PRO 27 CO 0.58 0.28 0.00 -0.40 -0.21 0.00 0.00 178.00 178.25 3crg n ASP 28 N -4.52 0.15 0.00 -2.05 5.75 -1.26 -4.87 116.55 109.76 3crg n ASP 28 Ca 0.19 -1.60 0.00 0.00 -0.01 0.00 0.00 54.79 53.37 3crg n ASP 28 Cb 0.67 -0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.75 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 0.75 0.89 3.81 6.12 0.00 0.18 -4.98 105.19 111.96 3crg n GLY 29 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.58 3.97 -0.04 2.61 -4.23 -1.25 -0.76 115.64 113.37 3crg s THR 30 Ca 0.00 0.98 0.03 0.00 -1.18 0.00 0.00 61.69 61.52 3crg s THR 30 Cb 0.00 -3.47 0.00 0.00 1.34 0.00 0.00 72.50 70.37 3crg s THR 30 CO 0.00 -0.51 -0.13 -0.69 -0.54 0.00 0.00 174.62 172.75 3crg s VAL 31 N -2.43 1.10 0.00 2.29 1.01 -1.26 -0.99 120.40 120.13 3crg s VAL 31 Ca 0.63 -0.53 0.00 0.00 0.00 0.00 0.00 61.98 62.08 3crg s VAL 31 Cb -0.15 -0.97 0.00 0.00 0.00 0.00 0.00 36.38 35.27 3crg s VAL 31 CO 0.33 0.33 0.00 -0.90 0.00 0.00 0.00 175.10 174.86 3crg n ASP 32 N 3.26 0.00 -4.12 3.32 5.68 -0.86 -4.47 116.55 119.36 3crg n ASP 32 Ca -0.18 0.00 -0.12 0.00 -0.50 0.00 0.00 54.79 53.98 3crg n ASP 32 Cb 0.53 0.00 -0.11 0.00 -1.14 0.00 0.00 41.12 40.41 3crg n ASP 32 CO 0.00 0.00 0.00 -0.83 -1.33 0.00 0.00 177.20 175.04 3crg s GLY 33 N 0.00 0.65 0.02 6.12 0.00 -0.12 -0.03 107.32 113.97 3crg s GLY 33 Ca 0.00 -1.04 0.00 0.00 0.00 0.00 0.00 44.72 43.68 3crg s GLY 33 CO 0.00 -1.12 -0.03 -1.08 0.00 0.00 0.00 173.10 170.87 3crg s THR 34 N -2.37 0.15 -1.40 0.90 -1.32 -0.61 -4.78 115.64 106.21 3crg s THR 34 Ca 0.00 -1.01 0.25 0.00 -1.21 0.00 0.00 61.69 59.73 3crg s THR 34 Cb -0.03 -0.41 0.11 0.00 -1.51 0.00 0.00 72.50 70.66 3crg s THR 34 CO -0.02 -0.54 1.43 0.54 -2.21 0.00 0.00 174.62 173.82 3crg n ARG 35 N 1.45 0.45 -2.37 7.08 1.74 -1.26 -0.40 116.66 123.34 3crg n ARG 35 Ca -0.23 -0.28 -0.41 0.00 -0.77 0.00 0.00 57.85 56.16 3crg n ARG 35 Cb 0.56 -1.49 -0.03 0.00 -1.02 0.00 0.00 32.46 30.47 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 -2.74 6.04 0.18 0.55 2.15 -1.26 -4.87 116.67 116.72 3crg s ASP 36 Ca 0.17 0.22 0.21 0.00 0.43 0.00 0.00 52.55 53.58 3crg s ASP 36 Cb 0.18 -2.55 0.87 0.00 -0.30 0.00 0.00 42.92 41.13 3crg s ASP 36 CO 0.62 -1.79 1.64 -1.14 -0.17 0.00 0.00 175.17 174.33 3crg n ARG 37 N 8.80 0.14 -0.01 4.34 0.63 -1.26 -1.93 116.66 127.36 3crg n ARG 37 Ca 0.12 0.37 0.14 0.00 -0.92 0.00 0.00 57.85 57.56 3crg n ARG 37 Cb 0.49 -1.76 0.52 0.00 0.45 0.00 0.00 32.46 32.16 3crg n ARG 37 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3crg n SER 38 N -2.02 1.47 -4.76 6.15 3.41 -1.26 -4.91 113.62 111.70 3crg n SER 38 Ca 0.03 -1.51 -0.41 0.00 -0.26 0.00 0.00 58.87 56.71 3crg n SER 38 Cb 0.21 -0.01 -0.01 0.00 -0.26 0.00 0.00 64.21 64.13 3crg n SER 38 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3crg s ASP 39 N -1.94 6.39 0.00 4.04 -1.08 -0.81 -4.90 116.67 118.37 3crg s ASP 39 Ca 0.38 2.95 0.29 0.00 -0.52 0.00 0.00 52.55 55.64 3crg s ASP 39 Cb 0.21 -2.64 1.19 0.00 -1.46 0.00 0.00 42.92 40.21 3crg s ASP 39 CO 0.33 -0.88 1.84 0.00 0.52 0.00 0.00 175.17 176.97 3crg n GLN 40 N 1.76 0.65 -0.52 4.34 1.13 -1.26 -3.89 117.38 119.59 3crg n GLN 40 Ca 0.06 -0.23 0.08 0.00 -1.94 0.00 0.00 57.00 54.98 3crg n GLN 40 Cb 0.38 -1.50 0.29 0.00 0.11 0.00 0.00 30.24 29.52 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 -0.98 1.18 0.56 1.08 8.25 -1.26 -4.38 115.22 119.67 3crg n HIS 41 Ca 0.14 -0.76 0.07 0.00 -0.26 0.00 0.00 57.72 56.91 3crg n HIS 41 Cb 0.28 -0.30 0.05 0.00 1.12 0.00 0.00 29.99 31.14 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 0.10 0.00 -2.87 1.59 -5.35 -1.25 -2.06 119.36 109.52 3crg n ILE 42 Ca 0.22 -0.49 -0.42 0.00 -0.27 0.00 0.00 62.75 61.79 3crg n ILE 42 Cb 0.89 1.26 -0.04 0.00 -1.74 0.00 0.00 39.64 40.01 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 -1.16 4.02 -0.06 6.28 1.11 -1.26 -4.49 119.66 124.10 3crg s GLN 43 Ca 0.15 0.75 0.05 0.00 0.01 0.00 0.00 55.36 56.32 3crg s GLN 43 Cb 0.11 -3.72 -0.00 0.00 -1.01 0.00 0.00 33.01 28.39 3crg s GLN 43 CO 0.18 -0.70 -0.21 -0.51 0.01 0.00 0.00 175.29 174.07 3crg s LEU 44 N 3.08 1.98 -0.27 2.90 1.43 -0.36 -0.97 118.68 126.47 3crg s LEU 44 Ca 0.35 -0.44 -0.08 0.00 -1.03 0.00 0.00 54.13 52.94 3crg s LEU 44 Cb -0.14 -1.17 -0.02 0.00 0.03 0.00 0.00 46.19 44.89 3crg s LEU 44 CO 0.12 0.18 0.10 -1.58 0.23 0.00 0.00 176.35 175.40 3crg s GLN 45 N 0.05 3.56 0.15 1.70 2.00 0.68 0.13 119.66 127.92 3crg s GLN 45 Ca -0.07 -0.55 -0.06 0.00 -2.00 0.00 0.00 55.36 52.69 3crg s GLN 45 Cb -0.14 -3.40 -0.06 0.00 0.80 0.00 0.00 33.01 30.22 3crg s GLN 45 CO 0.04 -0.26 0.40 -0.51 -0.50 0.00 0.00 175.29 174.46 3crg s LEU 46 N 1.61 4.26 0.01 3.68 1.02 -1.26 -1.27 118.68 126.72 3crg s LEU 46 Ca 0.06 0.65 -0.07 0.00 0.02 0.00 0.00 54.13 54.79 3crg s LEU 46 Cb -0.16 -3.34 -0.00 0.00 0.02 0.00 0.00 46.19 42.71 3crg s LEU 46 CO 0.05 0.04 0.13 -0.94 0.02 0.00 0.00 176.35 175.64 3crg s SER 47 N -2.38 0.05 0.31 2.29 1.04 -0.93 -4.80 113.70 109.29 3crg s SER 47 Ca 0.41 -0.25 -0.11 0.00 0.48 0.00 0.00 55.95 56.49 3crg s SER 47 Cb -0.12 0.20 -0.07 0.00 0.10 0.00 0.00 66.02 66.13 3crg s SER 47 CO 0.24 -0.38 0.66 0.00 0.98 0.00 0.00 173.24 174.74 3crg s ALA 48 N -1.48 3.45 0.00 5.32 0.00 -1.26 -0.80 121.76 126.98 3crg s ALA 48 Ca -0.14 -0.21 0.00 0.00 0.00 0.00 0.00 51.96 51.60 3crg s ALA 48 Cb -0.07 -2.58 0.00 0.00 0.00 0.00 0.00 23.12 20.47 3crg s ALA 48 CO 0.01 0.27 0.00 -1.91 0.00 0.00 0.00 175.76 174.13 3crg n GLU 49 N -0.66 0.00 -1.80 0.00 4.07 -0.81 -4.89 120.64 116.55 3crg n GLU 49 Ca 0.01 0.00 -0.29 0.00 -0.06 0.00 0.00 57.16 56.82 3crg n GLU 49 Cb 0.53 0.00 0.14 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 0.67 3.71 0.20 4.31 0.01 -1.26 -4.86 113.70 116.48 3crg s SER 50 Ca 0.00 0.65 -0.32 0.00 1.31 0.00 0.00 55.95 57.59 3crg s SER 50 Cb 0.00 -1.01 -0.12 0.00 0.21 0.00 0.00 66.02 65.10 3crg s SER 50 CO 0.00 -2.40 1.69 0.52 0.41 0.00 0.00 173.24 173.47 3crg n VAL 51 N -3.61 0.02 -0.72 3.43 0.31 -1.26 -0.99 118.33 115.51 3crg n VAL 51 Ca 0.10 -0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 3crg n VAL 51 Cb 0.60 -1.90 0.00 0.00 -0.91 0.00 0.00 33.84 31.64 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 3.82 1.01 3.55 2.92 0.00 -1.26 -5.03 105.19 110.20 3crg n GLY 52 Ca 0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.22 2.99 0.06 1.61 2.02 -0.16 -1.12 118.70 123.88 3crg s GLU 53 Ca 0.00 -0.55 0.01 0.00 0.02 0.00 0.00 54.97 54.45 3crg s GLU 53 Cb 0.00 -2.66 -0.04 0.00 0.10 0.00 0.00 34.13 31.53 3crg s GLU 53 CO 0.00 0.55 -0.05 0.14 0.02 0.00 0.00 175.26 175.92 3crg s VAL 54 N -0.48 0.42 0.12 2.63 -7.23 0.02 -1.92 120.40 113.94 3crg s VAL 54 Ca 0.07 -1.63 0.04 0.00 -1.81 0.00 0.00 61.98 58.66 3crg s VAL 54 Cb -0.12 -1.28 -0.04 0.00 0.56 0.00 0.00 36.38 35.50 3crg s VAL 54 CO 0.02 -0.80 0.07 -0.31 -0.31 0.00 0.00 175.10 173.77 3crg s TYR 55 N -3.12 3.10 -0.23 2.82 2.02 0.02 -1.04 117.35 120.92 3crg s TYR 55 Ca 0.03 0.01 0.01 0.00 -0.37 0.00 0.00 57.07 56.75 3crg s TYR 55 Cb 0.02 -1.55 0.06 0.00 -0.40 0.00 0.00 41.96 40.09 3crg s TYR 55 CO -0.05 0.51 -0.06 0.42 -1.57 0.00 0.00 175.55 174.80 3crg s ILE 56 N -1.51 1.52 -0.08 2.71 1.01 -1.26 -2.19 121.20 121.41 3crg s ILE 56 Ca 0.29 -1.19 0.05 0.00 0.00 0.00 0.00 60.65 59.80 3crg s ILE 56 Cb -0.11 -1.77 -0.00 0.00 0.01 0.00 0.00 42.46 40.58 3crg s ILE 56 CO 0.21 -0.08 -0.23 -0.75 0.00 0.00 0.00 174.94 174.09 3crg s LYS 57 N 1.40 2.67 -0.01 2.79 2.20 -0.40 -0.50 119.74 127.89 3crg s LYS 57 Ca -0.05 -0.85 -0.30 0.00 -0.36 0.00 0.00 55.97 54.41 3crg s LYS 57 Cb -0.19 -2.14 -0.06 0.00 -1.51 0.00 0.00 37.83 33.93 3crg s LYS 57 CO -0.06 0.26 1.65 0.45 -0.36 0.00 0.00 175.35 177.29 3crg s SER 58 N 0.12 6.66 0.37 1.43 0.15 0.25 -0.23 113.70 122.45 3crg s SER 58 Ca -0.11 2.31 0.17 0.00 0.70 0.00 0.00 55.95 59.02 3crg s SER 58 Cb -0.16 -2.54 0.69 0.00 -1.71 0.00 0.00 66.02 62.30 3crg s SER 58 CO 0.06 -0.90 1.76 0.71 1.20 0.00 0.00 173.24 176.06 3crg h THR 59 N 5.32 1.04 -0.25 6.45 1.35 -1.39 0.10 112.91 125.53 3crg h THR 59 Ca -0.40 -1.51 -0.12 0.00 -0.55 0.00 0.00 66.41 63.82 3crg h THR 59 Cb 1.19 1.87 -0.00 0.00 -1.73 0.00 0.00 68.15 69.48 3crg h THR 59 CO 0.94 0.39 -0.33 -0.08 -0.25 0.00 0.00 175.52 176.20 3crg h GLU 60 N 0.00 0.67 0.00 4.72 4.57 -1.79 -3.37 114.58 119.38 3crg h GLU 60 Ca -0.00 -0.38 0.00 0.00 -1.18 0.00 0.00 59.36 57.79 3crg h GLU 60 Cb 0.84 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.46 3crg h GLU 60 CO 0.05 1.00 -0.63 0.25 -1.18 0.00 0.00 179.01 178.50 3crg n THR 61 N -4.26 0.00 -0.63 0.32 -2.24 -1.22 -5.01 114.28 101.24 3crg n THR 61 Ca -0.05 -0.28 0.00 0.00 -2.27 0.00 0.00 64.05 61.46 3crg n THR 61 Cb 0.50 0.84 0.00 0.00 -2.10 0.00 0.00 70.33 69.56 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 1.39 1.58 3.77 3.38 0.00 0.34 -5.02 105.19 110.63 3crg n GLY 62 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.06 4.15 -0.07 1.61 -0.21 -1.25 -4.70 119.66 119.11 3crg s GLN 63 Ca 0.00 1.69 -0.05 0.00 0.02 0.00 0.00 55.36 57.02 3crg s GLN 63 Cb 0.00 -2.66 -0.04 0.00 1.00 0.00 0.00 33.01 31.31 3crg s GLN 63 CO 0.00 -0.20 0.14 0.71 -2.12 0.00 0.00 175.29 173.82 3crg s TYR 64 N -1.50 3.53 0.21 0.91 1.51 0.14 -0.58 117.35 121.57 3crg s TYR 64 Ca 0.56 0.43 -0.30 0.00 -1.01 0.00 0.00 57.07 56.75 3crg s TYR 64 Cb -0.27 -1.88 -0.09 0.00 -0.11 0.00 0.00 41.96 39.61 3crg s TYR 64 CO 0.34 0.68 1.36 -1.17 -1.11 0.00 0.00 175.55 175.64 3crg s LEU 65 N -1.36 4.40 0.05 -1.29 2.96 0.34 0.04 118.68 123.82 3crg s LEU 65 Ca 0.19 2.48 -0.01 0.00 -0.22 0.00 0.00 54.13 56.57 3crg s LEU 65 Cb -0.12 -3.61 -0.03 0.00 0.50 0.00 0.00 46.19 42.92 3crg s LEU 65 CO 0.09 -0.59 -0.02 0.00 -1.32 0.00 0.00 176.35 174.52 3crg s ALA 66 N 0.16 0.39 -0.07 5.97 0.00 0.21 -4.40 121.76 124.01 3crg s ALA 66 Ca 0.58 -1.05 0.03 0.00 0.00 0.00 0.00 51.96 51.53 3crg s ALA 66 Cb -0.38 0.26 0.01 0.00 0.00 0.00 0.00 23.12 23.00 3crg s ALA 66 CO 0.39 -0.34 -0.17 1.41 0.00 0.00 0.00 175.76 177.06 3crg s MET 67 N -3.43 2.12 0.83 0.00 1.75 -0.91 -0.66 119.30 119.00 3crg s MET 67 Ca 0.02 -0.59 -0.10 0.00 -1.25 0.00 0.00 55.69 53.77 3crg s MET 67 Cb 0.04 -1.71 0.18 0.00 2.84 0.00 0.00 34.83 36.19 3crg s MET 67 CO -0.08 0.12 1.13 -0.40 -0.65 0.00 0.00 175.02 175.14 3crg n ASP 68 N 3.58 0.55 0.00 1.11 5.68 0.15 -4.87 116.55 122.75 3crg n ASP 68 Ca -0.21 -1.69 0.10 0.00 -0.50 0.00 0.00 54.79 52.49 3crg n ASP 68 Cb 0.52 -0.82 0.46 0.00 -1.14 0.00 0.00 41.12 40.14 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 -3.35 0.52 -0.30 2.12 -2.24 -1.26 -1.74 114.28 108.02 3crg n THR 69 Ca 0.16 0.13 0.10 0.00 -2.27 0.00 0.00 64.05 62.17 3crg n THR 69 Cb 0.55 -0.80 0.27 0.00 -2.10 0.00 0.00 70.33 68.25 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 -1.39 3.64 0.00 3.42 8.00 -1.26 -4.97 116.55 124.00 3crg n ASP 70 Ca 0.07 -2.00 0.00 0.00 0.71 0.00 0.00 54.79 53.57 3crg n ASP 70 Cb 0.19 -0.41 0.00 0.00 -0.02 0.00 0.00 41.12 40.88 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 1.31 0.58 3.83 0.44 0.00 -0.71 -4.54 105.19 106.10 3crg n GLY 71 Ca 0.21 -0.17 -0.38 0.00 0.00 0.00 0.00 46.02 45.68 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 4.49 0.28 0.99 1.02 -1.26 0.31 118.68 124.50 3crg s LEU 72 Ca 0.00 1.02 -0.22 0.00 0.02 0.00 0.00 54.13 54.94 3crg s LEU 72 Cb 0.00 -2.64 -0.09 0.00 0.02 0.00 0.00 46.19 43.48 3crg s LEU 72 CO 0.00 0.31 0.84 -0.76 0.02 0.00 0.00 176.35 176.76 3crg s LEU 73 N -1.07 4.31 0.23 1.79 1.43 -1.26 -0.68 118.68 123.43 3crg s LEU 73 Ca 0.25 1.62 -0.18 0.00 -1.03 0.00 0.00 54.13 54.79 3crg s LEU 73 Cb -0.17 -3.84 0.02 0.00 0.03 0.00 0.00 46.19 42.23 3crg s LEU 73 CO 0.14 -0.04 0.57 -0.72 0.23 0.00 0.00 176.35 176.53 3crg s TYR 74 N -1.61 -0.05 -0.18 0.29 1.13 0.17 -4.55 117.35 112.55 3crg s TYR 74 Ca 0.47 -0.32 -0.16 0.00 -1.41 0.00 0.00 57.07 55.65 3crg s TYR 74 Cb -0.17 0.44 -0.04 0.00 -1.10 0.00 0.00 41.96 41.09 3crg s TYR 74 CO 0.22 -1.01 0.41 0.20 -2.51 0.00 0.00 175.55 172.85 3crg s GLY 75 N -2.91 2.18 -0.09 5.49 0.00 0.07 -0.62 107.32 111.43 3crg s GLY 75 Ca 0.12 -0.43 -0.00 0.00 0.00 0.00 0.00 44.72 44.41 3crg s GLY 75 CO 0.02 0.76 -0.07 -0.45 0.00 0.00 0.00 173.10 173.35 3crg s SER 76 N 0.86 4.56 0.44 1.64 0.15 0.11 -4.78 113.70 116.68 3crg s SER 76 Ca 0.20 -0.09 0.22 0.00 0.70 0.00 0.00 55.95 56.98 3crg s SER 76 Cb -0.15 -1.35 1.03 0.00 -1.71 0.00 0.00 66.02 63.85 3crg s SER 76 CO 0.08 0.29 1.90 1.56 1.20 0.00 0.00 173.24 178.27 3crg h GLN 77 N 5.77 0.00 -6.16 5.44 1.08 -1.90 0.40 115.11 119.74 3crg h GLN 77 Ca -0.42 0.00 -0.56 0.00 -1.45 0.00 0.00 58.65 56.23 3crg h GLN 77 Cb 1.18 0.00 -0.21 0.00 -0.05 0.00 0.00 27.48 28.40 3crg h GLN 77 CO 0.55 0.25 -0.82 0.95 -0.95 0.00 0.00 178.83 178.80 3crg s THR 78 N -3.97 1.73 -1.39 -0.54 -4.23 -1.26 -4.77 115.64 101.21 3crg s THR 78 Ca -0.02 -1.58 -0.12 0.00 -1.18 0.00 0.00 61.69 58.79 3crg s THR 78 Cb 0.12 -1.59 0.09 0.00 1.34 0.00 0.00 72.50 72.46 3crg s THR 78 CO 0.65 -0.08 2.12 -0.81 -0.54 0.00 0.00 174.62 175.95 3crg n PRO 79 N 1.01 3.19 -2.05 3.99 -0.04 -1.26 -4.82 135.00 135.02 3crg n PRO 79 Ca -0.19 -2.95 -0.29 0.00 -0.04 0.00 0.00 63.50 60.03 3crg n PRO 79 Cb 0.54 -3.13 0.19 0.00 -0.04 0.00 0.00 33.50 31.06 3crg n PRO 79 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 3crg s ASN 80 N 2.24 3.04 0.47 3.54 0.01 -1.26 -4.87 114.94 118.11 3crg s ASN 80 Ca 0.45 0.05 0.20 0.00 -0.71 0.00 0.00 52.86 52.84 3crg s ASN 80 Cb 0.13 -0.04 1.19 0.00 0.41 0.00 0.00 41.25 42.94 3crg s ASN 80 CO -0.05 -2.76 1.95 0.00 -1.51 0.00 0.00 177.10 174.73 3crg h ALA 81 N -1.58 2.27 -0.04 0.60 0.00 -1.99 -0.53 119.26 118.00 3crg h ALA 81 Ca -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.48 3crg h ALA 81 Cb 1.22 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3crg h ALA 81 CO 0.33 -0.45 0.00 0.27 0.00 0.00 0.00 179.25 179.40 3crg n ASN 82 N -4.43 0.22 -0.87 0.00 6.94 -1.26 -2.93 115.26 112.92 3crg n ASN 82 Ca 0.12 -1.89 0.10 0.00 -0.02 0.00 0.00 54.58 52.90 3crg n ASN 82 Cb 0.56 -0.02 0.12 0.00 -2.36 0.00 0.00 39.78 38.07 3crg n ASN 82 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3crg s LEU 84 N -1.57 4.38 0.07 0.00 1.43 -1.15 -4.38 118.68 117.46 3crg s LEU 84 Ca 0.27 0.82 0.06 0.00 -1.03 0.00 0.00 54.13 54.24 3crg s LEU 84 Cb 0.18 -2.54 -0.03 0.00 0.03 0.00 0.00 46.19 43.83 3crg s LEU 84 CO 0.26 0.22 -0.15 -0.36 0.23 0.00 0.00 176.35 176.54 3crg s PHE 85 N -0.41 1.31 -0.41 0.29 0.08 -0.21 -1.48 117.98 117.15 3crg s PHE 85 Ca 0.22 -0.43 -0.20 0.00 0.12 0.00 0.00 56.93 56.64 3crg s PHE 85 Cb -0.15 -0.74 0.02 0.00 -0.57 0.00 0.00 43.02 41.57 3crg s PHE 85 CO 0.10 0.07 0.63 -0.51 -0.10 0.00 0.00 175.22 175.41 3crg s LEU 86 N -1.61 4.42 -0.22 -0.37 1.43 0.96 -0.80 118.68 122.48 3crg s LEU 86 Ca 0.00 -0.17 -0.17 0.00 -1.03 0.00 0.00 54.13 52.76 3crg s LEU 86 Cb -0.09 -2.73 -0.03 0.00 0.03 0.00 0.00 46.19 43.36 3crg s LEU 86 CO 0.02 -0.70 0.48 -0.70 0.23 0.00 0.00 176.35 175.69 3crg s GLU 87 N 2.74 4.14 0.08 1.70 2.12 -0.27 -1.85 118.70 127.37 3crg s GLU 87 Ca 0.23 0.32 0.02 0.00 0.36 0.00 0.00 54.97 55.90 3crg s GLU 87 Cb -0.14 -3.58 -0.04 0.00 0.26 0.00 0.00 34.13 30.63 3crg s GLU 87 CO 0.17 -0.18 -0.08 1.03 -0.54 0.00 0.00 175.26 175.66 3crg s ARG 88 N 1.75 0.74 0.46 4.30 1.81 -0.39 -4.74 118.95 122.88 3crg s ARG 88 Ca 0.22 -1.12 -0.21 0.00 -1.72 0.00 0.00 55.73 52.90 3crg s ARG 88 Cb -0.15 -0.30 -0.09 0.00 -0.45 0.00 0.00 34.95 33.95 3crg s ARG 88 CO 0.09 0.02 1.02 -1.17 -0.68 0.00 0.00 175.30 174.58 3crg s LEU 89 N -2.46 3.92 -0.02 2.53 2.96 -0.09 -0.76 118.68 124.77 3crg s LEU 89 Ca 0.04 1.89 -0.04 0.00 -0.22 0.00 0.00 54.13 55.80 3crg s LEU 89 Cb -0.01 -4.49 0.00 0.00 0.50 0.00 0.00 46.19 42.19 3crg s LEU 89 CO -0.02 -0.63 0.09 -0.70 -1.32 0.00 0.00 176.35 173.77 3crg s GLU 90 N -3.08 0.23 -1.24 1.98 2.56 0.74 -4.81 118.70 115.08 3crg s GLU 90 Ca 0.64 -0.08 -0.09 0.00 0.00 0.00 0.00 54.97 55.44 3crg s GLU 90 Cb -0.16 0.10 0.07 0.00 2.00 0.00 0.00 34.13 36.15 3crg s GLU 90 CO 0.20 -0.04 0.44 0.39 -0.56 0.00 0.00 175.26 175.69 3crg n GLU 91 N 2.47 -3.18 -1.95 4.30 1.02 -1.26 -0.81 120.64 121.23 3crg n GLU 91 Ca -0.16 0.44 -0.14 0.00 -0.02 0.00 0.00 57.16 57.27 3crg n GLU 91 Cb 0.58 -5.13 -0.03 0.00 -0.02 0.00 0.00 31.44 26.84 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 -2.23 -4.09 0.00 1.62 4.13 -1.26 -4.57 115.26 108.86 3crg n ASN 92 Ca -0.01 0.25 0.00 0.00 1.68 0.00 0.00 54.58 56.49 3crg n ASN 92 Cb 0.54 -3.60 0.00 0.00 -1.54 0.00 0.00 39.78 35.18 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 -1.41 -2.38 3.10 -0.00 0.01 -5.15 115.22 106.62 3crg n HIS 93 Ca -0.16 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.32 3crg n HIS 93 Cb 0.55 0.38 0.09 0.00 -0.00 0.00 0.00 29.99 31.02 3crg n HIS 93 CO 0.00 0.00 0.00 0.71 -0.00 0.00 0.00 176.34 177.05 3crg s TYR 94 N -1.76 2.23 -0.07 1.57 1.51 -0.15 -4.82 117.35 115.87 3crg s TYR 94 Ca 0.00 0.08 0.02 0.00 -1.01 0.00 0.00 57.07 56.16 3crg s TYR 94 Cb 0.00 -3.18 -0.03 0.00 -0.11 0.00 0.00 41.96 38.65 3crg s TYR 94 CO 0.00 -1.60 -0.10 -0.80 -1.11 0.00 0.00 175.55 171.94 3crg s ASN 95 N -4.63 4.36 0.17 2.29 -0.87 0.74 -0.19 114.94 116.81 3crg s ASN 95 Ca 0.64 -0.11 0.08 0.00 -1.57 0.00 0.00 52.86 51.90 3crg s ASN 95 Cb -0.08 -1.07 -0.04 0.00 -0.02 0.00 0.00 41.25 40.04 3crg s ASN 95 CO 0.45 0.34 -0.17 0.42 -2.57 0.00 0.00 177.10 175.56 3crg s THR 96 N -0.69 1.77 -0.11 1.60 -4.23 0.06 -1.25 115.64 112.79 3crg s THR 96 Ca 0.10 -1.95 -0.01 0.00 -1.18 0.00 0.00 61.69 58.65 3crg s THR 96 Cb -0.11 -1.85 0.03 0.00 1.34 0.00 0.00 72.50 71.90 3crg s THR 96 CO 0.01 -0.37 -0.04 -0.31 -0.54 0.00 0.00 174.62 173.37 3crg s TYR 97 N -2.21 1.23 -0.11 3.99 2.02 -1.26 -1.27 117.35 119.74 3crg s TYR 97 Ca 0.16 -0.60 -0.01 0.00 -0.37 0.00 0.00 57.07 56.25 3crg s TYR 97 Cb -0.05 -1.09 -0.03 0.00 -0.40 0.00 0.00 41.96 40.39 3crg s TYR 97 CO 0.06 -0.47 -0.05 0.42 -1.57 0.00 0.00 175.55 173.94 3crg s ILE 98 N 1.79 3.84 0.03 2.71 1.01 -0.77 -1.18 121.20 128.62 3crg s ILE 98 Ca 0.04 -0.40 -0.30 0.00 0.00 0.00 0.00 60.65 59.99 3crg s ILE 98 Cb -0.13 -2.62 -0.08 0.00 0.01 0.00 0.00 42.46 39.63 3crg s ILE 98 CO -0.07 0.55 1.88 -0.55 0.00 0.00 0.00 174.94 176.75 3crg s SER 99 N -0.28 6.50 0.18 3.58 0.15 -0.02 -0.03 113.70 123.79 3crg s SER 99 Ca 0.04 2.58 -0.10 0.00 0.70 0.00 0.00 55.95 59.18 3crg s SER 99 Cb -0.13 -2.54 0.09 0.00 -1.71 0.00 0.00 66.02 61.74 3crg s SER 99 CO 0.02 -1.02 1.71 0.50 1.20 0.00 0.00 173.24 175.66 3crg h LYS 100 N 10.08 1.03 -0.49 5.44 3.64 -1.58 0.55 116.57 135.24 3crg h LYS 100 Ca -0.47 -0.23 0.02 0.00 -1.27 0.00 0.00 60.65 58.70 3crg h LYS 100 Cb 1.22 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 32.87 3crg h LYS 100 CO 0.94 0.91 0.32 0.00 -2.27 0.00 0.00 179.45 179.36 3crg h ALA 101 N 1.07 1.74 -0.41 5.00 0.00 -1.78 -2.64 119.26 122.24 3crg h ALA 101 Ca 0.21 -0.03 -0.27 0.00 0.00 0.00 0.00 54.91 54.82 3crg h ALA 101 Cb 0.33 -0.17 -0.18 0.00 0.00 0.00 0.00 17.79 17.77 3crg h ALA 101 CO -0.00 0.22 -0.34 0.72 0.00 0.00 0.00 179.25 179.85 3crg n HIS 102 N -4.47 1.41 0.12 0.00 8.25 -0.94 -4.81 115.22 114.77 3crg n HIS 102 Ca 0.05 -1.86 0.01 0.00 -0.26 0.00 0.00 57.72 55.67 3crg n HIS 102 Cb 0.12 -0.45 0.35 0.00 1.12 0.00 0.00 29.99 31.12 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 1.40 1.41 0.00 -1.41 0.00 -0.51 -1.92 119.26 118.24 3crg h ALA 103 Ca 0.23 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3crg h ALA 103 Cb 1.39 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.09 3crg h ALA 103 CO 0.47 0.41 0.00 1.05 0.00 0.00 0.00 179.25 181.19 3crg h GLU 104 N 0.21 0.00 -0.03 0.00 9.09 -1.86 -1.89 114.58 120.11 3crg h GLU 104 Ca 0.04 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.45 3crg h GLU 104 Cb 0.49 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.59 3crg h GLU 104 CO 0.03 0.00 -0.06 1.63 0.05 0.00 0.00 179.01 180.67 3crg n LYS 105 N -2.74 2.12 -3.51 1.06 5.02 -0.72 -4.98 118.16 114.40 3crg n LYS 105 Ca -0.00 -1.71 -0.19 0.00 -2.02 0.00 0.00 58.31 54.40 3crg n LYS 105 Cb 0.18 -1.46 0.07 0.00 -0.02 0.00 0.00 35.03 33.80 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 1.05 -2.07 -4.56 4.39 4.13 -0.71 -4.94 115.26 112.54 3crg n ASN 106 Ca 0.14 -0.67 -0.42 0.00 1.68 0.00 0.00 54.58 55.31 3crg n ASN 106 Cb 0.56 -4.84 -0.07 0.00 -1.54 0.00 0.00 39.78 33.89 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 -3.44 3.14 0.31 3.10 0.52 -1.24 -4.61 118.94 116.72 3crg s TRP 107 Ca 0.04 0.26 0.06 0.00 0.02 0.00 0.00 56.10 56.48 3crg s TRP 107 Cb -0.02 -3.15 -0.02 0.00 -1.15 0.00 0.00 33.47 29.14 3crg s TRP 107 CO 0.75 -0.66 0.42 -0.06 0.02 0.00 0.00 176.95 177.42 3crg s PHE 108 N 2.69 3.18 -0.03 -1.98 0.40 -1.26 -0.84 117.98 120.14 3crg s PHE 108 Ca 0.23 -0.17 -0.27 0.00 -0.60 0.00 0.00 56.93 56.12 3crg s PHE 108 Cb -0.15 -1.85 -0.04 0.00 0.51 0.00 0.00 43.02 41.50 3crg s PHE 108 CO 0.15 0.14 0.84 0.08 0.70 0.00 0.00 175.22 177.13 3crg s VAL 109 N -2.14 4.94 -0.01 -0.44 1.01 -0.33 -4.61 120.40 118.83 3crg s VAL 109 Ca 0.41 1.75 -0.21 0.00 0.00 0.00 0.00 61.98 63.93 3crg s VAL 109 Cb -0.09 -4.18 0.04 0.00 0.00 0.00 0.00 36.38 32.15 3crg s VAL 109 CO 0.30 0.22 0.46 -0.83 0.00 0.00 0.00 175.10 175.25 3crg s GLY 110 N 0.82 -0.33 -0.05 4.51 0.00 -1.26 -4.44 107.32 106.58 3crg s GLY 110 Ca 0.44 0.63 0.05 0.00 0.00 0.00 0.00 44.72 45.85 3crg s GLY 110 CO 0.23 0.36 -0.20 1.08 0.00 0.00 0.00 173.10 174.57 3crg s LEU 111 N -1.50 1.97 0.83 0.66 1.43 -0.20 -1.18 118.68 120.70 3crg s LEU 111 Ca -0.10 -0.41 -0.12 0.00 -1.03 0.00 0.00 54.13 52.47 3crg s LEU 111 Cb -0.02 -1.11 0.09 0.00 0.03 0.00 0.00 46.19 45.18 3crg s LEU 111 CO 0.04 0.19 1.12 -0.54 0.23 0.00 0.00 176.35 177.39 3crg s LYS 112 N -0.06 1.79 0.57 1.70 1.02 0.80 -4.41 119.74 121.14 3crg s LYS 112 Ca -0.03 0.46 0.30 0.00 0.02 0.00 0.00 55.97 56.72 3crg s LYS 112 Cb -0.12 -1.90 1.73 0.00 -0.52 0.00 0.00 37.83 37.02 3crg s LYS 112 CO 0.02 -1.79 2.20 0.87 -0.92 0.00 0.00 175.35 175.74 3crg h LYS 113 N -1.20 0.00 -0.21 1.68 1.57 -1.87 -0.92 116.57 115.61 3crg h LYS 113 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 3crg h LYS 113 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.60 3crg h LYS 113 CO 0.61 0.04 0.00 0.27 -0.57 0.00 0.00 179.45 179.80 3crg n ASN 114 N -3.72 1.47 0.00 0.86 0.23 -1.26 -4.64 115.26 108.20 3crg n ASN 114 Ca -0.03 -1.83 0.00 0.00 -0.53 0.00 0.00 54.58 52.20 3crg n ASN 114 Cb 0.14 -0.14 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 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 1.02 1.23 3.88 4.83 0.00 -0.35 -4.99 105.19 110.81 3crg n GLY 115 Ca 0.13 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.84 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 -3.08 6.56 0.42 1.61 1.04 -1.26 -0.94 113.70 118.04 3crg s SER 116 Ca 0.00 0.93 -0.24 0.00 0.48 0.00 0.00 55.95 57.12 3crg s SER 116 Cb 0.00 -2.23 -0.08 0.00 0.10 0.00 0.00 66.02 63.80 3crg s SER 116 CO 0.00 -0.20 1.11 0.00 0.98 0.00 0.00 173.24 175.14 3crg s LYS 118 N -2.53 4.14 0.30 0.00 1.02 -0.33 -4.82 119.74 117.52 3crg s LYS 118 Ca 0.60 0.73 -0.28 0.00 0.02 0.00 0.00 55.97 57.04 3crg s LYS 118 Cb -0.26 -2.85 -0.09 0.00 -0.52 0.00 0.00 37.83 34.10 3crg s LYS 118 CO 0.32 0.40 1.02 0.50 -0.92 0.00 0.00 175.35 176.67 3crg s ARG 119 N -2.07 4.60 0.23 1.68 3.52 -1.26 -4.61 118.95 121.03 3crg s ARG 119 Ca 0.42 1.57 -0.17 0.00 -0.13 0.00 0.00 55.73 57.42 3crg s ARG 119 Cb -0.15 -3.02 0.24 0.00 -1.56 0.00 0.00 34.95 30.46 3crg s ARG 119 CO 0.20 0.24 1.54 0.41 -0.81 0.00 0.00 175.30 176.88 3crg n GLY 120 N 0.99 -2.05 0.30 8.12 0.00 0.15 -0.37 105.19 112.34 3crg n GLY 120 Ca 0.00 1.11 0.20 0.00 0.00 0.00 0.00 46.02 47.34 3crg n GLY 120 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3crg h PRO 121 N 0.00 0.00 -0.01 1.61 0.11 -1.85 -1.93 132.00 129.93 3crg h PRO 121 Ca 0.35 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.46 3crg h PRO 121 Cb 0.59 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.70 3crg h PRO 121 CO -0.99 0.00 -0.16 0.54 -0.21 0.00 0.00 178.00 177.18 3crg n ARG 122 N -3.01 1.18 -3.55 1.05 5.12 0.50 -4.87 116.66 113.09 3crg n ARG 122 Ca -0.02 -0.70 -0.25 0.00 -1.93 0.00 0.00 57.85 54.95 3crg n ARG 122 Cb 0.14 -1.49 -0.02 0.00 -1.16 0.00 0.00 32.46 29.94 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 -2.30 5.15 -0.09 0.55 -4.23 -0.72 -4.93 115.64 109.06 3crg s THR 123 Ca 0.29 -0.48 -0.31 0.00 -1.18 0.00 0.00 61.69 60.01 3crg s THR 123 Cb 0.20 -3.82 0.12 0.00 1.34 0.00 0.00 72.50 70.34 3crg s THR 123 CO 0.45 -0.41 1.02 -1.38 -0.54 0.00 0.00 174.62 173.76 3crg s HIS 124 N -2.14 -0.26 0.37 3.99 -3.43 -1.26 -4.84 115.29 107.73 3crg s HIS 124 Ca 0.39 0.17 -0.26 0.00 -0.80 0.00 0.00 55.06 54.55 3crg s HIS 124 Cb -0.10 0.53 -0.12 0.00 -1.43 0.00 0.00 32.58 31.46 3crg s HIS 124 CO 0.33 -0.40 1.11 0.66 -2.00 0.00 0.00 174.74 174.44 3crg n TYR 125 N -0.15 1.59 0.00 0.38 4.01 -1.26 -2.65 117.16 119.08 3crg n TYR 125 Ca -0.05 0.59 0.00 0.00 -0.16 0.00 0.00 57.90 58.28 3crg n TYR 125 Cb 0.60 -2.30 0.00 0.00 -0.31 0.00 0.00 39.34 37.33 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 1.04 0.78 3.84 2.72 0.00 -1.26 -5.07 105.19 107.24 3crg n GLY 126 Ca 0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.99 4.05 0.30 1.61 -0.21 -1.09 -4.96 119.66 118.37 3crg s GLN 127 Ca 0.00 0.89 0.16 0.00 0.02 0.00 0.00 55.36 56.43 3crg s GLN 127 Cb 0.00 -2.25 0.17 0.00 1.00 0.00 0.00 33.01 31.93 3crg s GLN 127 CO 0.00 -0.05 1.49 0.87 -2.12 0.00 0.00 175.29 175.48 3crg h LYS 128 N 1.64 0.00 -0.26 2.91 1.79 -1.97 -3.31 116.57 117.37 3crg h LYS 128 Ca -0.48 0.00 0.07 0.00 -2.18 0.00 0.00 60.65 58.07 3crg h LYS 128 Cb 1.18 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.82 3crg h LYS 128 CO 0.62 0.47 0.19 0.00 -1.08 0.00 0.00 179.45 179.66 3crg h ALA 129 N 1.53 2.20 -0.05 3.86 0.00 -1.93 -2.08 119.26 122.79 3crg h ALA 129 Ca -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3crg h ALA 129 Cb 1.30 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.11 3crg h ALA 129 CO 0.06 -0.33 0.00 0.44 0.00 0.00 0.00 179.25 179.42 3crg n ILE 130 N -4.38 0.04 -3.23 0.00 -5.35 -1.25 -1.03 119.36 104.16 3crg n ILE 130 Ca 0.03 -0.26 -0.41 0.00 -0.27 0.00 0.00 62.75 61.84 3crg n ILE 130 Cb 0.35 0.44 -0.08 0.00 -1.74 0.00 0.00 39.64 38.61 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 -1.91 4.34 0.21 7.28 1.43 -0.78 -4.41 118.68 124.83 3crg s LEU 131 Ca 0.37 -0.00 0.11 0.00 -1.03 0.00 0.00 54.13 53.58 3crg s LEU 131 Cb 0.20 -2.60 -0.04 0.00 0.03 0.00 0.00 46.19 43.78 3crg s LEU 131 CO 0.32 -0.48 -0.20 -0.36 0.23 0.00 0.00 176.35 175.86 3crg s PHE 132 N 2.41 2.38 -0.13 0.29 0.40 -0.38 -2.76 117.98 120.19 3crg s PHE 132 Ca 0.19 -0.32 -0.01 0.00 -0.60 0.00 0.00 56.93 56.19 3crg s PHE 132 Cb -0.15 -1.15 0.03 0.00 0.51 0.00 0.00 43.02 42.26 3crg s PHE 132 CO 0.13 0.54 -0.05 -1.17 0.70 0.00 0.00 175.22 175.38 3crg s LEU 133 N -2.88 1.24 0.27 -0.37 2.96 0.64 -0.19 118.68 120.36 3crg s LEU 133 Ca 0.23 -0.42 -0.29 0.00 -0.22 0.00 0.00 54.13 53.43 3crg s LEU 133 Cb -0.08 -0.79 -0.09 0.00 0.50 0.00 0.00 46.19 45.73 3crg s LEU 133 CO 0.12 -0.17 1.17 -2.16 -1.32 0.00 0.00 176.35 173.99 3crg s PRO 134 N 1.73 4.54 0.09 0.98 0.04 -1.26 -1.31 135.00 139.82 3crg s PRO 134 Ca 0.03 1.92 0.03 0.00 0.04 0.00 0.00 61.00 63.02 3crg s PRO 134 Cb -0.14 -3.17 -0.03 0.00 0.04 0.00 0.00 34.50 31.20 3crg s PRO 134 CO -0.08 0.06 -0.10 -0.51 0.04 0.00 0.00 177.00 176.42 3crg s LEU 135 N -1.29 2.39 0.65 -3.56 1.43 0.06 -4.92 118.68 113.44 3crg s LEU 135 Ca 0.47 -0.78 -0.17 0.00 -1.03 0.00 0.00 54.13 52.62 3crg s LEU 135 Cb -0.34 -0.27 -0.01 0.00 0.03 0.00 0.00 46.19 45.60 3crg s LEU 135 CO 0.43 -0.26 1.22 -2.84 0.23 0.00 0.00 176.35 175.12 3crg s PRO 136 N -2.66 2.64 0.00 1.29 0.02 -1.26 -0.07 135.00 134.95 3crg s PRO 136 Ca 0.03 1.82 0.30 0.00 0.02 0.00 0.00 61.00 63.17 3crg s PRO 136 Cb -0.03 -1.89 1.50 0.00 0.02 0.00 0.00 34.50 34.10 3crg s PRO 136 CO -0.00 -1.47 2.00 1.33 -0.33 0.00 0.00 177.00 178.53