#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu3 s GLN 2 N 0.00 0.33 0.00 0.03 0.74 -1.26 -5.02 119.66 114.48 1pu3 s GLN 2 Ca 0.00 0.89 0.00 0.00 0.05 0.00 0.00 55.36 56.30 1pu3 s GLN 2 Cb 0.00 0.11 0.00 0.00 1.10 0.00 0.00 33.01 34.22 1pu3 s GLN 2 CO 0.00 -0.37 0.00 -0.25 -0.55 0.00 0.00 175.29 174.12 1pu3 n ASP 3 N 5.38 0.13 -0.34 6.67 8.00 -1.25 -4.60 116.55 130.54 1pu3 n ASP 3 Ca -0.07 -0.76 0.06 0.00 0.71 0.00 0.00 54.79 54.74 1pu3 n ASP 3 Cb 0.50 0.00 0.22 0.00 -0.02 0.00 0.00 41.12 41.82 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -0.39 0.00 0.00 177.20 176.56 1pu3 h TRP 4 N 0.76 1.04 -0.52 1.24 -0.00 -1.82 0.58 115.95 117.22 1pu3 h TRP 4 Ca 0.00 0.03 -0.04 0.00 -0.00 0.00 0.00 58.89 58.89 1pu3 h TRP 4 Cb 0.00 -0.32 -0.02 0.00 -0.00 0.00 0.00 29.16 28.82 1pu3 h TRP 4 CO 0.00 0.39 0.19 -0.07 -0.00 0.00 0.00 178.44 178.94 1pu3 h LEU 5 N 0.90 0.74 -0.34 0.65 -0.00 -1.96 -1.70 115.31 113.60 1pu3 h LEU 5 Ca 0.47 -0.19 -0.19 0.00 -0.00 0.00 0.00 57.88 57.98 1pu3 h LEU 5 Cb 0.50 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 40.96 1pu3 h LEU 5 CO -0.28 0.73 -0.62 0.74 -0.00 0.00 0.00 178.44 179.01 1pu3 h THR 6 N 0.71 1.30 -0.49 0.22 2.02 -1.53 -3.13 112.91 112.02 1pu3 h THR 6 Ca 0.17 -1.85 0.02 0.00 0.77 0.00 0.00 66.41 65.53 1pu3 h THR 6 Cb 0.24 1.80 -0.03 0.00 -1.74 0.00 0.00 68.15 68.41 1pu3 h THR 6 CO -0.01 0.59 0.29 0.15 0.37 0.00 0.00 175.52 176.91 1pu3 h PHE 7 N 0.54 0.54 0.57 3.16 3.04 0.26 -2.46 116.94 122.59 1pu3 h PHE 7 Ca -0.01 0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.94 1pu3 h PHE 7 Cb 1.22 -0.17 -0.01 0.00 2.56 0.00 0.00 35.95 39.55 1pu3 h PHE 7 CO 0.07 0.31 -0.39 1.96 -2.02 0.00 0.00 178.31 178.23 1pu3 h GLN 8 N 0.58 -0.88 -0.94 1.11 4.20 -1.32 0.67 115.11 118.53 1pu3 h GLN 8 Ca 0.20 0.06 0.23 0.00 0.06 0.00 0.00 58.65 59.19 1pu3 h GLN 8 Cb 0.02 0.20 -0.07 0.00 0.30 0.00 0.00 27.48 27.93 1pu3 h GLN 8 CO -0.09 -0.58 0.63 0.87 -0.67 0.00 0.00 178.83 178.98 1pu3 h LYS 9 N -0.91 0.34 0.00 1.46 1.57 -1.49 0.62 116.57 118.16 1pu3 h LYS 9 Ca -0.08 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 1pu3 h LYS 9 Cb 0.74 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.97 1pu3 h LYS 9 CO 0.05 0.22 -1.29 1.17 -0.57 0.00 0.00 179.45 179.04 1pu3 n LYS 10 N -4.50 0.62 0.00 3.15 4.81 -0.93 -4.57 118.16 116.74 1pu3 n LYS 10 Ca 0.21 0.06 0.00 0.00 -0.87 0.00 0.00 58.31 57.71 1pu3 n LYS 10 Cb 0.78 -1.76 0.00 0.00 0.02 0.00 0.00 35.03 34.08 1pu3 n LYS 10 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1pu3 n HIS 11 N -2.61 0.00 -3.57 5.64 8.25 0.21 -4.73 115.22 118.40 1pu3 n HIS 11 Ca -0.03 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.03 1pu3 n HIS 11 Cb 0.60 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.60 1pu3 n HIS 11 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1pu3 s ILE 12 N -0.11 4.88 0.14 1.59 -1.09 0.21 0.58 121.20 127.40 1pu3 s ILE 12 Ca 0.00 -0.54 0.07 0.00 -2.23 0.00 0.00 60.65 57.95 1pu3 s ILE 12 Cb 0.00 -3.60 -0.04 0.00 -1.58 0.00 0.00 42.46 37.24 1pu3 s ILE 12 CO 0.00 -0.11 -0.16 0.28 -1.23 0.00 0.00 174.94 173.72 1pu3 s THR 13 N 1.64 1.57 -0.23 2.92 -1.32 -0.42 -4.74 115.64 115.06 1pu3 s THR 13 Ca 0.04 -1.80 0.14 0.00 -1.21 0.00 0.00 61.69 58.86 1pu3 s THR 13 Cb -0.18 -1.68 0.56 0.00 -1.51 0.00 0.00 72.50 69.69 1pu3 s THR 13 CO 0.08 -0.35 1.49 -0.46 -2.21 0.00 0.00 174.62 173.17 1pu3 n ASN 14 N 0.45 3.64 -4.01 8.08 6.94 -1.26 -2.76 115.26 126.34 1pu3 n ASN 14 Ca -0.15 -3.25 -0.12 0.00 -0.02 0.00 0.00 54.58 51.04 1pu3 n ASN 14 Cb 0.57 -0.60 -0.12 0.00 -2.36 0.00 0.00 39.78 37.27 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 1pu3 s THR 15 N -2.97 0.34 0.02 5.53 -1.32 -1.26 -5.02 115.64 110.96 1pu3 s THR 15 Ca 0.45 -0.85 0.18 0.00 -1.21 0.00 0.00 61.69 60.26 1pu3 s THR 15 Cb 0.37 -0.42 0.13 0.00 -1.51 0.00 0.00 72.50 71.07 1pu3 s THR 15 CO 0.07 -0.34 1.63 0.03 -2.21 0.00 0.00 174.62 173.80 1pu3 h ARG 16 N 4.83 0.00 -4.25 7.08 2.47 -1.95 -3.40 114.38 119.17 1pu3 h ARG 16 Ca -0.33 0.00 -0.65 0.00 -1.26 0.00 0.00 59.98 57.75 1pu3 h ARG 16 Cb 1.20 0.00 -0.40 0.00 -1.65 0.00 0.00 29.97 29.12 1pu3 h ARG 16 CO 0.43 0.39 -0.71 0.34 0.56 0.00 0.00 179.97 180.98 1pu3 s ASP 17 N -6.38 4.56 -0.02 7.04 2.15 -1.26 -4.74 116.67 118.02 1pu3 s ASP 17 Ca 0.02 -2.30 -0.20 0.00 0.43 0.00 0.00 52.55 50.50 1pu3 s ASP 17 Cb 0.09 -1.53 -0.05 0.00 -0.30 0.00 0.00 42.92 41.13 1pu3 s ASP 17 CO 0.70 -0.35 0.57 0.54 -0.17 0.00 0.00 175.17 176.46 1pu3 s VAL 18 N 0.71 4.95 -1.14 1.11 0.11 -1.26 -4.99 120.40 119.88 1pu3 s VAL 18 Ca 0.12 1.18 -0.21 0.00 -2.93 0.00 0.00 61.98 60.15 1pu3 s VAL 18 Cb -0.20 -3.90 0.06 0.00 -1.53 0.00 0.00 36.38 30.81 1pu3 s VAL 18 CO -0.08 0.42 1.56 -0.62 -3.33 0.00 0.00 175.10 173.06 1pu3 s ASP 19 N -0.18 6.66 0.22 3.54 2.15 -1.26 -4.82 116.67 122.98 1pu3 s ASP 19 Ca 0.30 -1.91 -0.08 0.00 0.43 0.00 0.00 52.55 51.29 1pu3 s ASP 19 Cb -0.18 -2.57 0.34 0.00 -0.30 0.00 0.00 42.92 40.21 1pu3 s ASP 19 CO 0.16 -1.34 1.71 0.00 -0.17 0.00 0.00 175.17 175.53 1pu3 h ASP 21 N 0.30 0.40 0.00 0.00 3.58 -1.87 0.39 116.42 119.21 1pu3 h ASP 21 Ca 0.34 0.09 -0.02 0.00 0.42 0.00 0.00 57.03 57.86 1pu3 h ASP 21 Cb 0.51 0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.60 1pu3 h ASP 21 CO -0.41 0.18 -0.14 -1.13 -2.88 0.00 0.00 179.24 174.86 1pu3 h ASN 22 N 0.54 0.00 -0.86 2.28 -1.24 -1.89 -3.26 115.58 111.14 1pu3 h ASN 22 Ca 0.41 -0.62 -0.02 0.00 0.71 0.00 0.00 56.30 56.79 1pu3 h ASN 22 Cb 0.55 0.00 -0.04 0.00 0.73 0.00 0.00 38.32 39.56 1pu3 h ASN 22 CO -0.35 0.89 0.48 0.40 -1.29 0.00 0.00 177.43 177.56 1pu3 h ILE 23 N -1.00 1.25 0.00 2.57 2.04 -1.18 -2.39 117.51 118.80 1pu3 h ILE 23 Ca -0.03 -0.61 0.00 0.00 1.00 0.00 0.00 64.86 65.22 1pu3 h ILE 23 Cb 0.71 0.07 0.00 0.00 -0.74 0.00 0.00 36.82 36.86 1pu3 h ILE 23 CO -0.02 0.28 -0.04 0.18 0.00 0.00 0.00 178.15 178.55 1pu3 n LEU 24 N -4.34 0.46 -0.57 1.44 4.77 0.13 -2.93 117.00 115.96 1pu3 n LEU 24 Ca 0.09 0.52 0.11 0.00 -0.03 0.00 0.00 56.01 56.70 1pu3 n LEU 24 Cb 0.09 -0.39 0.38 0.00 -2.33 0.00 0.00 43.42 41.18 1pu3 n LEU 24 CO 0.39 -0.09 0.78 -1.54 -1.33 0.00 0.00 177.39 175.59 1pu3 n SER 25 N -1.91 1.73 -4.77 -1.43 3.41 -0.90 -0.76 113.62 108.99 1pu3 n SER 25 Ca 0.06 -1.70 -0.28 0.00 -0.26 0.00 0.00 58.87 56.70 1pu3 n SER 25 Cb 0.39 -0.10 0.10 0.00 -0.26 0.00 0.00 64.21 64.34 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1pu3 s THR 26 N -1.80 2.12 -0.36 6.66 -4.23 -1.15 -4.70 115.64 112.18 1pu3 s THR 26 Ca 0.33 -0.14 0.22 0.00 -1.18 0.00 0.00 61.69 60.92 1pu3 s THR 26 Cb 0.18 -2.97 0.23 0.00 1.34 0.00 0.00 72.50 71.28 1pu3 s THR 26 CO 0.27 0.00 1.68 -3.20 -0.54 0.00 0.00 174.62 172.83 1pu3 n ASN 27 N -3.21 0.62 0.22 3.99 2.85 -1.26 0.52 115.26 118.99 1pu3 n ASN 27 Ca 0.10 0.71 0.14 0.00 -0.11 0.00 0.00 54.58 55.42 1pu3 n ASN 27 Cb 0.60 -0.82 0.46 0.00 1.24 0.00 0.00 39.78 41.27 1pu3 n ASN 27 CO 0.00 0.00 0.00 0.25 -2.11 0.00 0.00 177.26 175.40 1pu3 h LEU 28 N 0.00 0.00 0.00 1.20 5.85 -1.91 -3.35 115.31 117.10 1pu3 h LEU 28 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1pu3 h LEU 28 Cb 0.20 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.23 1pu3 h LEU 28 CO 0.00 0.00 -0.33 0.49 -0.34 0.00 0.00 178.44 178.26 1pu3 n PHE 29 N -2.91 0.00 -4.22 1.25 3.72 -0.83 -5.02 117.46 109.46 1pu3 n PHE 29 Ca 0.02 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.07 1pu3 n PHE 29 Cb 0.38 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.89 1pu3 n PHE 29 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 176.76 174.32 1pu3 n HIS 30 N -1.03 -1.67 -2.98 1.38 1.44 0.18 -3.00 115.22 109.55 1pu3 n HIS 30 Ca 0.00 0.78 -0.00 0.00 -2.01 0.00 0.00 57.72 56.48 1pu3 n HIS 30 Cb 0.16 -2.97 0.00 0.00 0.12 0.00 0.00 29.99 27.30 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1pu3 s LYS 32 N -3.04 -0.06 -0.02 0.00 -2.85 -1.16 -4.75 119.74 107.86 1pu3 s LYS 32 Ca 0.01 -0.37 -0.20 0.00 -1.00 0.00 0.00 55.97 54.41 1pu3 s LYS 32 Cb -0.00 -1.76 -0.12 0.00 -2.06 0.00 0.00 37.83 33.88 1pu3 s LYS 32 CO 0.71 -2.89 0.87 -0.44 0.10 0.00 0.00 175.35 173.70 1pu3 h ASP 33 N -1.98 -0.47 -4.94 0.03 3.32 -1.95 -3.44 116.42 106.98 1pu3 h ASP 33 Ca -0.44 -0.08 -0.17 0.00 0.02 0.00 0.00 57.03 56.36 1pu3 h ASP 33 Cb 1.24 0.12 -0.15 0.00 0.22 0.00 0.00 39.33 40.76 1pu3 h ASP 33 CO 0.34 -0.03 -0.69 -0.54 -1.72 0.00 0.00 179.24 176.60 1pu3 s LYS 34 N -3.85 0.73 -0.28 3.56 1.02 -1.26 -1.31 119.74 118.35 1pu3 s LYS 34 Ca -0.11 -1.29 -0.04 0.00 0.02 0.00 0.00 55.97 54.55 1pu3 s LYS 34 Cb 0.01 0.01 0.16 0.00 -0.52 0.00 0.00 37.83 37.49 1pu3 s LYS 34 CO 0.37 -0.07 0.55 1.21 -0.92 0.00 0.00 175.35 176.49 1pu3 s ASN 35 N -2.99 -0.93 -0.28 2.83 2.47 0.12 -4.99 114.94 111.17 1pu3 s ASN 35 Ca 0.10 0.95 -0.20 0.00 0.42 0.00 0.00 52.86 54.13 1pu3 s ASN 35 Cb 0.07 1.94 -0.01 0.00 -1.45 0.00 0.00 41.25 41.79 1pu3 s ASN 35 CO -0.07 -0.25 0.62 -0.89 -3.72 0.00 0.00 177.10 172.78 1pu3 s THR 36 N 2.79 4.97 0.25 -5.21 2.01 -1.26 -0.94 115.64 118.24 1pu3 s THR 36 Ca 0.11 0.95 0.01 0.00 0.31 0.00 0.00 61.69 63.07 1pu3 s THR 36 Cb -0.14 -3.96 -0.04 0.00 0.01 0.00 0.00 72.50 68.37 1pu3 s THR 36 CO -0.19 -0.06 0.42 -0.36 -0.69 0.00 0.00 174.62 173.75 1pu3 s PHE 37 N 2.54 3.48 -0.19 4.92 0.40 0.22 -4.69 117.98 124.66 1pu3 s PHE 37 Ca 0.25 0.25 -0.00 0.00 -0.60 0.00 0.00 56.93 56.82 1pu3 s PHE 37 Cb -0.15 -1.79 0.01 0.00 0.51 0.00 0.00 43.02 41.60 1pu3 s PHE 37 CO 0.10 0.33 -0.15 0.42 0.70 0.00 0.00 175.22 176.62 1pu3 s ILE 38 N -2.02 2.51 -1.01 0.64 1.01 0.20 -0.80 121.20 121.73 1pu3 s ILE 38 Ca 0.38 -0.79 -0.23 0.00 0.00 0.00 0.00 60.65 60.00 1pu3 s ILE 38 Cb -0.10 -2.09 0.05 0.00 0.01 0.00 0.00 42.46 40.33 1pu3 s ILE 38 CO 0.31 0.50 1.46 -0.47 0.00 0.00 0.00 174.94 176.75 1pu3 s TYR 39 N 1.28 2.49 -0.25 3.97 5.04 0.15 -1.30 117.35 128.75 1pu3 s TYR 39 Ca 0.04 -0.75 -0.29 0.00 -2.44 0.00 0.00 57.07 53.63 1pu3 s TYR 39 Cb -0.14 -4.67 0.17 0.00 0.35 0.00 0.00 41.96 37.67 1pu3 s TYR 39 CO -0.08 -1.94 1.24 0.45 -1.34 0.00 0.00 175.55 173.87 1pu3 s SER 40 N 5.06 -0.17 0.65 4.32 0.15 -1.11 -4.27 113.70 118.33 1pu3 s SER 40 Ca 0.47 0.22 -0.15 0.00 0.70 0.00 0.00 55.95 57.18 1pu3 s SER 40 Cb -0.01 0.18 -0.00 0.00 -1.71 0.00 0.00 66.02 64.49 1pu3 s SER 40 CO -0.09 -0.14 1.12 -0.13 1.20 0.00 0.00 173.24 175.20 1pu3 s ARG 41 N -0.81 2.81 0.49 5.44 1.81 -1.26 -4.36 118.95 123.07 1pu3 s ARG 41 Ca 0.05 1.43 0.17 0.00 -1.72 0.00 0.00 55.73 55.66 1pu3 s ARG 41 Cb -0.02 -1.95 1.21 0.00 -0.45 0.00 0.00 34.95 33.75 1pu3 s ARG 41 CO -0.06 -1.25 2.06 -1.00 -0.68 0.00 0.00 175.30 174.37 1pu3 h PRO 42 N 0.10 0.14 0.54 3.54 0.13 -1.96 -3.02 132.00 131.48 1pu3 h PRO 42 Ca -0.47 -0.01 -0.03 0.00 -0.87 0.00 0.00 66.00 64.62 1pu3 h PRO 42 Cb 1.25 -0.03 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1pu3 h PRO 42 CO 0.54 0.09 -0.26 0.93 -0.23 0.00 0.00 178.00 179.07 1pu3 h GLU 43 N 0.15 -0.70 0.00 0.86 4.39 -1.98 0.25 114.58 117.54 1pu3 h GLU 43 Ca 0.15 0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.90 1pu3 h GLU 43 Cb 0.42 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 29.23 1pu3 h GLU 43 CO -0.02 -0.40 0.00 -1.00 -1.16 0.00 0.00 179.01 176.43 1pu3 h PRO 44 N -1.05 0.00 0.04 2.33 0.13 -1.94 0.58 132.00 132.09 1pu3 h PRO 44 Ca -0.07 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.75 1pu3 h PRO 44 Cb 0.63 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.72 1pu3 h PRO 44 CO 0.12 0.00 -1.72 0.28 -0.23 0.00 0.00 178.00 176.46 1pu3 h VAL 45 N 0.00 0.87 -0.05 1.56 2.07 -1.39 -3.32 116.25 116.00 1pu3 h VAL 45 Ca 0.00 -2.67 -0.12 0.00 0.82 0.00 0.00 66.70 64.72 1pu3 h VAL 45 Cb 0.14 2.49 -0.01 0.00 -1.52 0.00 0.00 31.29 32.39 1pu3 h VAL 45 CO 0.00 0.63 -0.53 0.50 0.02 0.00 0.00 177.57 178.19 1pu3 h LYS 46 N 0.02 0.14 0.00 1.57 3.64 0.41 -2.78 116.57 119.57 1pu3 h LYS 46 Ca -0.30 -0.08 -0.00 0.00 -1.27 0.00 0.00 60.65 59.00 1pu3 h LYS 46 Cb 2.01 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 33.83 1pu3 h LYS 46 CO 0.09 0.64 -0.00 0.00 -2.27 0.00 0.00 179.45 177.91 1pu3 h ALA 47 N 1.34 1.01 -0.17 5.00 0.00 -1.01 -0.20 119.26 125.23 1pu3 h ALA 47 Ca -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1pu3 h ALA 47 Cb 0.98 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 1pu3 h ALA 47 CO 0.08 0.00 -0.13 0.82 0.00 0.00 0.00 179.25 180.02 1pu3 h ILE 48 N 0.00 1.19 -0.55 0.00 2.04 -1.58 -2.59 117.51 116.01 1pu3 h ILE 48 Ca -0.00 -0.83 0.00 0.00 1.00 0.00 0.00 64.86 65.03 1pu3 h ILE 48 Cb 0.19 1.21 0.00 0.00 -0.74 0.00 0.00 36.82 37.49 1pu3 h ILE 48 CO 0.00 0.26 0.00 0.00 0.00 0.00 0.00 178.15 178.41 1pu3 s LYS 50 N -1.12 3.34 0.00 0.00 2.20 -0.96 -1.16 119.74 122.04 1pu3 s LYS 50 Ca 0.40 2.04 0.00 0.00 -0.36 0.00 0.00 55.97 58.05 1pu3 s LYS 50 Cb 0.22 -4.31 0.00 0.00 -1.51 0.00 0.00 37.83 32.23 1pu3 s LYS 50 CO 0.29 -1.86 0.00 0.41 -0.36 0.00 0.00 175.35 173.83 1pu3 n GLY 51 N 5.48 0.44 3.32 5.54 0.00 -1.26 -5.04 105.19 113.67 1pu3 n GLY 51 Ca 0.27 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.82 1pu3 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pu3 s ILE 52 N -2.00 5.45 -0.08 -0.61 -1.09 -0.31 -4.87 121.20 117.70 1pu3 s ILE 52 Ca 0.00 -2.13 -0.20 0.00 -2.23 0.00 0.00 60.65 56.10 1pu3 s ILE 52 Cb 0.00 -4.41 -0.29 0.00 -1.58 0.00 0.00 42.46 36.18 1pu3 s ILE 52 CO 0.00 -0.97 0.73 0.40 -1.23 0.00 0.00 174.94 173.87 1pu3 h ILE 53 N 5.18 1.31 -3.63 2.92 5.03 -1.86 0.46 117.51 126.92 1pu3 h ILE 53 Ca -0.04 -2.46 -0.51 0.00 -0.12 0.00 0.00 64.86 61.73 1pu3 h ILE 53 Cb 1.06 2.98 -0.01 0.00 -3.03 0.00 0.00 36.82 37.83 1pu3 h ILE 53 CO 0.85 0.69 0.42 0.00 -0.68 0.00 0.00 178.15 179.44 1pu3 s ALA 54 N -2.44 3.34 -0.39 1.87 0.00 -1.26 -0.16 121.76 122.72 1pu3 s ALA 54 Ca -0.17 0.73 -0.34 0.00 0.00 0.00 0.00 51.96 52.18 1pu3 s ALA 54 Cb 0.02 -3.30 -0.11 0.00 0.00 0.00 0.00 23.12 19.73 1pu3 s ALA 54 CO 0.79 -0.07 2.24 -1.13 0.00 0.00 0.00 175.76 177.59 1pu3 n SER 55 N 2.13 2.07 -3.79 0.00 3.41 -1.23 -4.55 113.62 111.66 1pu3 n SER 55 Ca 0.01 0.32 -0.14 0.00 -0.26 0.00 0.00 58.87 58.80 1pu3 n SER 55 Cb 0.47 -1.28 -0.15 0.00 -0.26 0.00 0.00 64.21 62.99 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 1pu3 s LYS 56 N 6.54 -0.01 -0.37 4.33 2.20 0.29 -4.95 119.74 127.77 1pu3 s LYS 56 Ca 1.10 0.18 -0.28 0.00 -0.36 0.00 0.00 55.97 56.60 1pu3 s LYS 56 Cb -0.81 -0.19 0.02 0.00 -1.51 0.00 0.00 37.83 35.34 1pu3 s LYS 56 CO 0.47 -0.13 1.05 -0.80 -0.36 0.00 0.00 175.35 175.58 1pu3 s ASN 57 N 0.87 6.80 -0.05 1.43 0.01 -1.26 -0.01 114.94 122.72 1pu3 s ASN 57 Ca -0.07 0.79 0.04 0.00 -0.71 0.00 0.00 52.86 52.91 1pu3 s ASN 57 Cb -0.10 -2.53 -0.02 0.00 0.41 0.00 0.00 41.25 39.01 1pu3 s ASN 57 CO -0.03 -0.97 -0.17 0.68 -1.51 0.00 0.00 177.10 175.11 1pu3 s VAL 58 N 3.81 2.83 -0.12 1.60 -7.23 0.12 -4.92 120.40 116.49 1pu3 s VAL 58 Ca 0.44 -0.80 -0.09 0.00 -1.81 0.00 0.00 61.98 59.72 1pu3 s VAL 58 Cb -0.11 -2.10 -0.04 0.00 0.56 0.00 0.00 36.38 34.69 1pu3 s VAL 58 CO 0.20 0.58 0.17 -0.22 -0.31 0.00 0.00 175.10 175.53 1pu3 s LEU 59 N -0.58 4.37 0.43 1.32 1.98 -1.26 -0.53 118.68 124.41 1pu3 s LEU 59 Ca 0.08 0.49 -0.23 0.00 -2.89 0.00 0.00 54.13 51.59 1pu3 s LEU 59 Cb -0.11 -2.14 -0.08 0.00 0.66 0.00 0.00 46.19 44.51 1pu3 s LEU 59 CO 0.01 0.36 1.07 0.42 -1.89 0.00 0.00 176.35 176.31 1pu3 s THR 60 N -0.78 3.61 -0.23 3.68 -4.23 -0.71 -4.94 115.64 112.05 1pu3 s THR 60 Ca 0.15 1.16 0.28 0.00 -1.18 0.00 0.00 61.69 62.11 1pu3 s THR 60 Cb -0.12 -3.57 0.35 0.00 1.34 0.00 0.00 72.50 70.50 1pu3 s THR 60 CO 0.04 -0.06 1.81 0.71 -0.54 0.00 0.00 174.62 176.58 1pu3 h THR 61 N 1.96 0.00 -4.70 3.99 1.35 -1.98 -3.44 112.91 110.09 1pu3 h THR 61 Ca -0.49 -0.65 -0.38 0.00 -0.55 0.00 0.00 66.41 64.34 1pu3 h THR 61 Cb 1.22 1.63 -0.13 0.00 -1.73 0.00 0.00 68.15 69.14 1pu3 h THR 61 CO 0.61 0.00 -0.48 -0.55 -0.25 0.00 0.00 175.52 174.85 1pu3 s SER 62 N -5.62 1.18 -0.04 5.36 0.15 -1.26 -5.10 113.70 108.36 1pu3 s SER 62 Ca 0.04 -1.62 -0.13 0.00 0.70 0.00 0.00 55.95 54.95 1pu3 s SER 62 Cb 0.08 0.53 -0.05 0.00 -1.71 0.00 0.00 66.02 64.87 1pu3 s SER 62 CO 0.58 -1.04 0.33 -1.61 1.20 0.00 0.00 173.24 172.70 1pu3 s GLU 63 N -3.58 3.81 0.33 5.44 2.02 -1.26 -4.08 118.70 121.38 1pu3 s GLU 63 Ca 0.39 0.25 0.08 0.00 0.02 0.00 0.00 54.97 55.70 1pu3 s GLU 63 Cb 0.03 -3.23 -0.03 0.00 0.10 0.00 0.00 34.13 31.00 1pu3 s GLU 63 CO 0.23 0.68 0.26 -0.06 0.02 0.00 0.00 175.26 176.38 1pu3 s PHE 64 N -0.95 2.87 -0.63 1.61 0.40 0.26 -4.78 117.98 116.74 1pu3 s PHE 64 Ca 0.21 -0.31 -0.25 0.00 -0.60 0.00 0.00 56.93 55.97 1pu3 s PHE 64 Cb -0.15 -1.75 0.04 0.00 0.51 0.00 0.00 43.02 41.67 1pu3 s PHE 64 CO 0.10 0.23 1.09 0.71 0.70 0.00 0.00 175.22 178.06 1pu3 s TYR 65 N -2.33 2.58 0.09 0.36 2.02 -1.26 -2.49 117.35 116.33 1pu3 s TYR 65 Ca 0.40 -0.06 0.01 0.00 -0.37 0.00 0.00 57.07 57.05 1pu3 s TYR 65 Cb -0.05 -4.37 -0.04 0.00 -0.40 0.00 0.00 41.96 37.10 1pu3 s TYR 65 CO 0.26 -1.67 0.20 -0.51 -1.57 0.00 0.00 175.55 172.26 1pu3 s LEU 66 N 4.68 4.23 -0.22 -1.29 1.43 0.12 0.34 118.68 127.98 1pu3 s LEU 66 Ca 0.32 0.18 -0.01 0.00 -1.03 0.00 0.00 54.13 53.59 1pu3 s LEU 66 Cb -0.11 -2.84 0.06 0.00 0.03 0.00 0.00 46.19 43.33 1pu3 s LEU 66 CO 0.17 0.13 -0.02 -0.44 0.23 0.00 0.00 176.35 176.42 1pu3 s SER 67 N -2.72 3.50 -0.41 2.29 0.01 0.02 -1.23 113.70 115.15 1pu3 s SER 67 Ca 0.34 -1.04 -0.21 0.00 1.31 0.00 0.00 55.95 56.35 1pu3 s SER 67 Cb -0.12 -0.97 0.02 0.00 0.21 0.00 0.00 66.02 65.15 1pu3 s SER 67 CO 0.27 -0.26 0.65 -1.81 0.41 0.00 0.00 173.24 172.50 1pu3 s ASP 68 N 1.56 6.37 -0.27 2.44 1.01 0.17 -0.61 116.67 127.34 1pu3 s ASP 68 Ca -0.04 -0.13 -0.20 0.00 0.71 0.00 0.00 52.55 52.89 1pu3 s ASP 68 Cb -0.18 -2.33 -0.02 0.00 1.01 0.00 0.00 42.92 41.40 1pu3 s ASP 68 CO -0.07 -0.72 0.61 0.00 0.21 0.00 0.00 175.17 175.20 1pu3 s ASN 70 N 1.55 1.15 0.27 0.00 2.20 -1.14 0.15 114.94 119.12 1pu3 s ASN 70 Ca 0.25 -0.18 -0.29 0.00 -0.94 0.00 0.00 52.86 51.70 1pu3 s ASN 70 Cb -0.15 -0.21 -0.09 0.00 -2.00 0.00 0.00 41.25 38.80 1pu3 s ASN 70 CO 0.10 0.09 1.19 0.54 -2.94 0.00 0.00 177.10 176.08 1pu3 s VAL 71 N -0.04 3.28 0.00 3.54 0.11 -0.43 -0.97 120.40 125.88 1pu3 s VAL 71 Ca 0.01 1.22 0.00 0.00 -2.93 0.00 0.00 61.98 60.27 1pu3 s VAL 71 Cb -0.06 -3.77 0.00 0.00 -1.53 0.00 0.00 36.38 31.02 1pu3 s VAL 71 CO -0.00 0.26 0.00 0.35 -3.33 0.00 0.00 175.10 172.38 1pu3 n THR 72 N 1.49 0.00 1.18 5.04 -2.24 0.10 -4.90 114.28 114.95 1pu3 n THR 72 Ca 0.01 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.92 1pu3 n THR 72 Cb 0.44 0.00 0.36 0.00 -2.10 0.00 0.00 70.33 69.03 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1pu3 n SER 73 N 0.00 0.80 -4.42 3.42 7.64 -1.26 -4.79 113.62 115.01 1pu3 n SER 73 Ca 0.00 -0.64 -0.33 0.00 1.01 0.00 0.00 58.87 58.92 1pu3 n SER 73 Cb 0.00 0.14 -0.14 0.00 -1.01 0.00 0.00 64.21 63.20 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 1pu3 s ARG 74 N -2.66 2.83 0.26 1.43 3.52 -1.26 -5.10 118.95 117.95 1pu3 s ARG 74 Ca 0.20 -0.71 -0.30 0.00 -0.13 0.00 0.00 55.73 54.79 1pu3 s ARG 74 Cb 0.19 -2.45 -0.10 0.00 -1.56 0.00 0.00 34.95 31.03 1pu3 s ARG 74 CO 0.57 0.45 1.45 -1.25 -0.81 0.00 0.00 175.30 175.71 1pu3 s PRO 75 N -0.29 4.26 -1.09 5.12 0.04 -1.26 -2.11 135.00 139.67 1pu3 s PRO 75 Ca 0.02 2.32 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1pu3 s PRO 75 Cb -0.13 -3.10 0.00 0.00 0.04 0.00 0.00 34.50 31.31 1pu3 s PRO 75 CO 0.03 -0.43 0.00 0.00 0.04 0.00 0.00 177.00 176.64 1pu3 s LYS 77 N -2.69 3.42 0.25 0.00 2.47 -0.90 -4.88 119.74 117.42 1pu3 s LYS 77 Ca 0.00 -0.60 0.11 0.00 -1.56 0.00 0.00 55.97 53.92 1pu3 s LYS 77 Cb 0.00 -3.03 -0.05 0.00 -1.46 0.00 0.00 37.83 33.29 1pu3 s LYS 77 CO 0.00 -0.17 -0.16 0.71 0.16 0.00 0.00 175.35 175.89 1pu3 s TYR 78 N 1.41 2.40 -0.05 4.03 2.02 -1.26 -0.72 117.35 125.18 1pu3 s TYR 78 Ca 0.05 -0.30 0.05 0.00 -0.37 0.00 0.00 57.07 56.50 1pu3 s TYR 78 Cb -0.14 -1.09 -0.01 0.00 -0.40 0.00 0.00 41.96 40.32 1pu3 s TYR 78 CO -0.02 0.63 -0.21 0.21 -1.57 0.00 0.00 175.55 174.59 1pu3 s LYS 79 N -3.28 2.20 0.23 -0.62 2.20 -0.15 -4.78 119.74 115.54 1pu3 s LYS 79 Ca 0.28 -0.76 -0.27 0.00 -0.36 0.00 0.00 55.97 54.85 1pu3 s LYS 79 Cb -0.06 -1.87 -0.09 0.00 -1.51 0.00 0.00 37.83 34.30 1pu3 s LYS 79 CO 0.15 0.31 0.88 -1.17 -0.36 0.00 0.00 175.35 175.15 1pu3 s LEU 80 N -0.05 4.58 -0.18 5.43 1.98 -1.26 -2.88 118.68 126.30 1pu3 s LEU 80 Ca -0.04 1.81 -0.02 0.00 -2.89 0.00 0.00 54.13 52.99 1pu3 s LEU 80 Cb -0.13 -3.56 0.05 0.00 0.66 0.00 0.00 46.19 43.22 1pu3 s LEU 80 CO 0.03 0.14 0.01 -0.75 -1.89 0.00 0.00 176.35 173.90 1pu3 s LYS 81 N -1.32 0.81 -0.16 1.98 2.20 -0.51 -4.96 119.74 117.78 1pu3 s LYS 81 Ca 0.41 -0.40 -0.26 0.00 -0.36 0.00 0.00 55.97 55.35 1pu3 s LYS 81 Cb -0.24 -1.98 -0.01 0.00 -1.51 0.00 0.00 37.83 34.09 1pu3 s LYS 81 CO 0.29 -0.57 0.85 0.15 -0.36 0.00 0.00 175.35 175.71 1pu3 s LYS 82 N 1.81 4.31 0.06 4.03 1.02 -1.26 0.43 119.74 130.14 1pu3 s LYS 82 Ca -0.00 1.05 0.00 0.00 0.02 0.00 0.00 55.97 57.04 1pu3 s LYS 82 Cb -0.16 -3.57 -0.03 0.00 -0.52 0.00 0.00 37.83 33.54 1pu3 s LYS 82 CO -0.07 -0.32 -0.05 -1.12 -0.92 0.00 0.00 175.35 172.87 1pu3 s SER 83 N 1.14 0.68 -0.16 2.83 0.01 -0.37 -4.97 113.70 112.86 1pu3 s SER 83 Ca 0.39 -0.85 -0.02 0.00 1.31 0.00 0.00 55.95 56.78 1pu3 s SER 83 Cb -0.17 0.13 0.05 0.00 0.21 0.00 0.00 66.02 66.24 1pu3 s SER 83 CO 0.13 -0.45 0.02 -0.89 0.41 0.00 0.00 173.24 172.46 1pu3 s THR 84 N -3.04 0.50 0.25 1.44 2.01 -1.26 0.12 115.64 115.67 1pu3 s THR 84 Ca 0.02 -0.37 -0.19 0.00 0.31 0.00 0.00 61.69 61.45 1pu3 s THR 84 Cb 0.01 -0.90 0.02 0.00 0.01 0.00 0.00 72.50 71.64 1pu3 s THR 84 CO -0.05 -0.07 0.65 0.21 -0.69 0.00 0.00 174.62 174.66 1pu3 s ASN 85 N 1.88 -0.26 0.86 3.53 3.84 -1.04 -4.87 114.94 118.88 1pu3 s ASN 85 Ca 0.01 -0.59 -0.13 0.00 0.21 0.00 0.00 52.86 52.35 1pu3 s ASN 85 Cb -0.16 0.68 0.12 0.00 -0.55 0.00 0.00 41.25 41.35 1pu3 s ASN 85 CO -0.07 -1.25 1.22 -0.54 -2.79 0.00 0.00 177.10 173.67 1pu3 s LYS 86 N -3.92 1.47 0.00 0.43 1.02 -1.26 -0.58 119.74 116.91 1pu3 s LYS 86 Ca 0.12 -0.13 -0.22 0.00 0.02 0.00 0.00 55.97 55.76 1pu3 s LYS 86 Cb -0.04 -1.93 0.05 0.00 -0.52 0.00 0.00 37.83 35.38 1pu3 s LYS 86 CO 0.04 -1.88 0.49 -0.59 -0.92 0.00 0.00 175.35 172.50 1pu3 s PHE 87 N -3.67 -0.40 -0.27 3.18 -0.12 -1.26 0.57 117.98 116.01 1pu3 s PHE 87 Ca 0.66 0.57 -0.11 0.00 -0.05 0.00 0.00 56.93 58.01 1pu3 s PHE 87 Cb -0.08 0.27 -0.05 0.00 -0.63 0.00 0.00 43.02 42.53 1pu3 s PHE 87 CO 0.50 -0.55 0.18 0.00 -0.05 0.00 0.00 175.22 175.29 1pu3 s VAL 89 N 1.60 3.26 -0.54 0.00 -7.23 0.31 -1.34 120.40 116.46 1pu3 s VAL 89 Ca 0.07 -0.82 -0.26 0.00 -1.81 0.00 0.00 61.98 59.16 1pu3 s VAL 89 Cb -0.15 -2.35 0.03 0.00 0.56 0.00 0.00 36.38 34.47 1pu3 s VAL 89 CO 0.09 0.47 1.06 -0.89 -0.31 0.00 0.00 175.10 175.52 1pu3 s THR 90 N -0.87 4.24 -0.20 5.32 2.01 0.59 -0.71 115.64 126.02 1pu3 s THR 90 Ca 0.14 0.69 -0.19 0.00 0.31 0.00 0.00 61.69 62.63 1pu3 s THR 90 Cb -0.11 -4.60 -0.03 0.00 0.01 0.00 0.00 72.50 67.77 1pu3 s THR 90 CO 0.04 -1.15 0.57 0.00 -0.69 0.00 0.00 174.62 173.39 1pu3 s GLU 92 N 1.80 0.08 -1.39 0.00 2.12 -0.49 -0.55 118.70 120.28 1pu3 s GLU 92 Ca 0.26 0.40 -0.09 0.00 0.36 0.00 0.00 54.97 55.90 1pu3 s GLU 92 Cb -0.16 -0.19 0.01 0.00 0.26 0.00 0.00 34.13 34.06 1pu3 s GLU 92 CO 0.10 -0.18 1.12 0.09 -0.54 0.00 0.00 175.26 175.85 1pu3 n ASN 93 N 4.35 -6.28 -0.59 -1.70 3.02 0.78 -2.53 115.26 112.31 1pu3 n ASN 93 Ca -0.24 -0.53 -0.08 0.00 -0.03 0.00 0.00 54.58 53.70 1pu3 n ASN 93 Cb 0.51 -4.95 -0.03 0.00 -0.61 0.00 0.00 39.78 34.70 1pu3 n ASN 93 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1pu3 n GLN 94 N -4.91 -0.92 -3.87 3.52 6.02 0.16 -4.90 117.38 112.48 1pu3 n GLN 94 Ca 0.00 0.70 -0.12 0.00 -0.01 0.00 0.00 57.00 57.57 1pu3 n GLN 94 Cb 0.56 -4.64 -0.14 0.00 1.02 0.00 0.00 30.24 27.04 1pu3 n GLN 94 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pu3 s ALA 95 N -2.10 -0.04 -0.25 -1.58 0.00 -1.05 -4.01 121.76 112.73 1pu3 s ALA 95 Ca 0.00 0.02 -0.28 0.00 0.00 0.00 0.00 51.96 51.70 1pu3 s ALA 95 Cb 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 23.12 23.06 1pu3 s ALA 95 CO 0.00 -0.02 2.10 -2.14 0.00 0.00 0.00 175.76 175.71 1pu3 s PRO 96 N -0.06 3.19 -0.15 0.00 0.02 -1.26 -1.40 135.00 135.34 1pu3 s PRO 96 Ca -0.01 1.87 0.11 0.00 0.02 0.00 0.00 61.00 62.99 1pu3 s PRO 96 Cb -0.01 -4.32 -0.17 0.00 0.02 0.00 0.00 34.50 30.02 1pu3 s PRO 96 CO -0.00 -2.03 0.01 1.33 -0.33 0.00 0.00 177.00 175.98 1pu3 n VAL 97 N 7.64 1.00 -4.31 3.83 0.24 -0.24 -3.69 118.33 122.81 1pu3 n VAL 97 Ca 0.28 -0.58 -0.23 0.00 -2.04 0.00 0.00 64.34 61.77 1pu3 n VAL 97 Cb 0.45 -0.71 -0.12 0.00 -1.47 0.00 0.00 33.84 31.99 1pu3 n VAL 97 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 1pu3 s HIS 98 N -2.35 1.85 -0.24 6.34 3.76 -1.18 -3.77 115.29 119.69 1pu3 s HIS 98 Ca -0.10 -0.43 -0.04 0.00 -0.15 0.00 0.00 55.06 54.33 1pu3 s HIS 98 Cb 0.05 -0.97 0.00 0.00 1.11 0.00 0.00 32.58 32.77 1pu3 s HIS 98 CO 0.56 0.27 -0.02 0.12 -0.85 0.00 0.00 174.74 174.82 1pu3 s PHE 99 N -1.51 3.02 -0.02 1.40 5.36 -1.26 -0.30 117.98 124.66 1pu3 s PHE 99 Ca 0.11 -1.09 -0.00 0.00 -0.96 0.00 0.00 56.93 54.99 1pu3 s PHE 99 Cb -0.08 -2.13 -0.00 0.00 -0.34 0.00 0.00 43.02 40.47 1pu3 s PHE 99 CO 0.05 -0.60 0.01 0.28 -1.46 0.00 0.00 175.22 173.51 1pu3 h VAL 100 N 5.84 0.00 0.00 3.12 2.07 -1.56 -3.48 116.25 122.25 1pu3 h VAL 100 Ca -0.37 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 66.91 1pu3 h VAL 100 Cb 1.14 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1pu3 h VAL 100 CO 0.60 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.80 1pu3 n GLY 101 N 1.91 -0.91 3.95 2.17 0.00 -1.16 -4.99 105.19 106.15 1pu3 n GLY 101 Ca -0.00 -1.04 -0.25 0.00 0.00 0.00 0.00 46.02 44.73 1pu3 n GLY 101 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1pu3 s VAL 102 N -2.00 5.31 0.00 1.61 -7.23 -1.26 0.43 120.40 117.26 1pu3 s VAL 102 Ca 0.00 -0.71 0.00 0.00 -1.81 0.00 0.00 61.98 59.46 1pu3 s VAL 102 Cb 0.00 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.18 1pu3 s VAL 102 CO 0.00 -0.13 0.00 0.61 -0.31 0.00 0.00 175.10 175.27 1pu3 n GLY 103 N -0.68 1.87 3.65 2.32 0.00 0.19 -4.86 105.19 107.68 1pu3 n GLY 103 Ca -0.07 -0.57 -0.12 0.00 0.00 0.00 0.00 46.02 45.26 1pu3 n GLY 103 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pu3 s SER 104 N -0.10 0.45 0.00 1.61 0.01 -1.26 -4.58 113.70 109.82 1pu3 s SER 104 Ca 0.00 -1.30 0.28 0.00 1.31 0.00 0.00 55.95 56.25 1pu3 s SER 104 Cb 0.00 0.75 1.10 0.00 0.21 0.00 0.00 66.02 68.08 1pu3 s SER 104 CO 0.00 -1.47 1.77 0.00 0.41 0.00 0.00 173.24 173.95