#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 0.72 0.15 3.17 -1.52 -1.26 -4.92 119.66 116.00 1pu3 s GLN 2 Ca 0.00 -1.38 0.03 0.00 -1.95 0.00 0.00 55.36 52.06 1pu3 s GLN 2 Cb 0.00 -1.64 -0.01 0.00 -0.22 0.00 0.00 33.01 31.14 1pu3 s GLN 2 CO 0.00 -1.15 0.11 -0.40 -0.25 0.00 0.00 175.29 173.61 1pu3 n ASP 3 N 4.15 -0.11 -0.30 5.90 5.75 -1.25 -4.68 116.55 126.00 1pu3 n ASP 3 Ca 0.07 -1.95 -0.05 0.00 -0.01 0.00 0.00 54.79 52.86 1pu3 n ASP 3 Cb 0.37 0.69 0.07 0.00 -1.03 0.00 0.00 41.12 41.22 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -0.11 0.00 0.00 177.20 176.84 1pu3 h TRP 4 N 1.44 1.15 -0.45 2.11 -0.00 -1.87 0.65 115.95 118.98 1pu3 h TRP 4 Ca -0.11 -0.04 -0.13 0.00 -0.00 0.00 0.00 58.89 58.62 1pu3 h TRP 4 Cb 0.52 -0.36 -0.01 0.00 -0.00 0.00 0.00 29.16 29.31 1pu3 h TRP 4 CO 0.00 0.81 -0.23 -0.07 -0.00 0.00 0.00 178.44 178.95 1pu3 h LEU 5 N 1.15 0.98 -0.28 0.65 -0.00 -1.97 -1.84 115.31 114.00 1pu3 h LEU 5 Ca 0.29 -0.41 -0.21 0.00 -0.00 0.00 0.00 57.88 57.56 1pu3 h LEU 5 Cb 0.06 -0.27 0.00 0.00 -0.00 0.00 0.00 40.66 40.45 1pu3 h LEU 5 CO -0.04 1.17 -0.77 0.74 -0.00 0.00 0.00 178.44 179.54 1pu3 h THR 6 N 0.79 1.33 -0.61 0.22 2.02 -1.83 -3.19 112.91 111.64 1pu3 h THR 6 Ca 0.10 -2.08 0.02 0.00 0.77 0.00 0.00 66.41 65.22 1pu3 h THR 6 Cb 0.81 2.07 -0.04 0.00 -1.74 0.00 0.00 68.15 69.25 1pu3 h THR 6 CO 0.07 0.64 0.38 0.15 0.37 0.00 0.00 175.52 177.13 1pu3 h PHE 7 N 0.39 0.71 0.41 3.16 3.04 0.44 -2.73 116.94 122.36 1pu3 h PHE 7 Ca -0.04 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 61.92 1pu3 h PHE 7 Cb 1.37 -0.23 -0.03 0.00 2.56 0.00 0.00 35.95 39.62 1pu3 h PHE 7 CO 0.06 0.41 -0.46 1.96 -2.02 0.00 0.00 178.31 178.26 1pu3 h GLN 8 N 0.75 -0.86 -0.96 1.11 4.20 -1.35 -0.51 115.11 117.50 1pu3 h GLN 8 Ca 0.24 0.06 0.20 0.00 0.06 0.00 0.00 58.65 59.22 1pu3 h GLN 8 Cb 0.01 0.20 -0.08 0.00 0.30 0.00 0.00 27.48 27.90 1pu3 h GLN 8 CO -0.10 -0.58 0.61 0.87 -0.67 0.00 0.00 178.83 178.97 1pu3 h LYS 9 N -0.90 0.54 -0.00 1.46 1.57 -1.52 0.63 116.57 118.36 1pu3 h LYS 9 Ca -0.04 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1pu3 h LYS 9 Cb 0.80 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.99 1pu3 h LYS 9 CO -0.09 0.36 -0.65 1.63 -0.57 0.00 0.00 179.45 180.12 1pu3 n LYS 10 N -4.62 0.03 0.00 3.15 5.02 -0.98 -4.50 118.16 116.26 1pu3 n LYS 10 Ca 0.21 -0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 1pu3 n LYS 10 Cb 0.66 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.17 1pu3 n LYS 10 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1pu3 n HIS 11 N -1.47 0.00 -3.62 2.13 8.25 -0.24 -4.78 115.22 115.50 1pu3 n HIS 11 Ca 0.05 0.00 -0.38 0.00 -0.26 0.00 0.00 57.72 57.14 1pu3 n HIS 11 Cb 0.34 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.34 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 0.00 5.28 0.18 1.59 -1.09 0.21 0.65 121.20 128.03 1pu3 s ILE 12 Ca 0.00 0.16 0.07 0.00 -2.23 0.00 0.00 60.65 58.64 1pu3 s ILE 12 Cb 0.00 -3.50 -0.05 0.00 -1.58 0.00 0.00 42.46 37.34 1pu3 s ILE 12 CO 0.00 0.28 -0.13 0.28 -1.23 0.00 0.00 174.94 174.14 1pu3 s THR 13 N 1.56 1.53 -1.26 2.92 -1.32 -0.53 -4.75 115.64 113.79 1pu3 s THR 13 Ca 0.07 -2.15 0.12 0.00 -1.21 0.00 0.00 61.69 58.52 1pu3 s THR 13 Cb -0.15 -1.96 0.19 0.00 -1.51 0.00 0.00 72.50 69.07 1pu3 s THR 13 CO 0.09 -0.64 1.05 -0.46 -2.21 0.00 0.00 174.62 172.44 1pu3 n ASN 14 N -0.29 2.42 -3.87 8.08 6.94 -1.26 -3.20 115.26 124.08 1pu3 n ASN 14 Ca -0.09 -1.71 -0.12 0.00 -0.02 0.00 0.00 54.58 52.64 1pu3 n ASN 14 Cb 0.60 -0.11 -0.14 0.00 -2.36 0.00 0.00 39.78 37.78 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 -0.99 0.00 0.39 5.53 -1.32 -1.26 -5.00 115.64 112.99 1pu3 s THR 15 Ca 0.18 -0.01 0.09 0.00 -1.21 0.00 0.00 61.69 60.74 1pu3 s THR 15 Cb 0.11 -0.02 0.18 0.00 -1.51 0.00 0.00 72.50 71.26 1pu3 s THR 15 CO 0.16 -0.01 1.94 0.03 -2.21 0.00 0.00 174.62 174.53 1pu3 h ARG 16 N 6.12 0.32 -3.71 7.08 2.47 -1.96 -3.32 114.38 121.38 1pu3 h ARG 16 Ca -0.24 -0.06 -0.79 0.00 -1.26 0.00 0.00 59.98 57.63 1pu3 h ARG 16 Cb 1.21 -0.05 -0.27 0.00 -1.65 0.00 0.00 29.97 29.21 1pu3 h ARG 16 CO 0.50 0.38 0.23 0.34 0.56 0.00 0.00 179.97 181.98 1pu3 s ASP 17 N -6.84 6.95 0.17 7.04 -1.08 -1.26 -4.83 116.67 116.83 1pu3 s ASP 17 Ca -0.06 -3.08 -0.24 0.00 -0.52 0.00 0.00 52.55 48.64 1pu3 s ASP 17 Cb 0.16 -2.20 -0.08 0.00 -1.46 0.00 0.00 42.92 39.34 1pu3 s ASP 17 CO 0.73 -0.45 0.77 0.54 0.52 0.00 0.00 175.17 177.28 1pu3 s VAL 18 N -0.45 4.40 -1.22 1.11 0.11 -1.25 -4.96 120.40 118.14 1pu3 s VAL 18 Ca 0.23 1.63 -0.19 0.00 -2.93 0.00 0.00 61.98 60.73 1pu3 s VAL 18 Cb -0.10 -4.09 -0.01 0.00 -1.53 0.00 0.00 36.38 30.65 1pu3 s VAL 18 CO -0.09 0.47 1.95 0.47 -3.33 0.00 0.00 175.10 174.58 1pu3 n ASP 19 N 1.45 3.81 -0.04 3.54 8.00 -1.26 -4.79 116.55 127.25 1pu3 n ASP 19 Ca -0.05 -2.81 -0.08 0.00 0.71 0.00 0.00 54.79 52.55 1pu3 n ASP 19 Cb 0.49 -1.60 -0.02 0.00 -0.02 0.00 0.00 41.12 39.97 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pu3 n ASP 21 N -5.37 0.00 -0.08 0.00 5.75 -1.26 -0.14 116.55 115.45 1pu3 n ASP 21 Ca -0.01 0.15 -0.14 0.00 -0.01 0.00 0.00 54.79 54.77 1pu3 n ASP 21 Cb 0.29 -0.32 -0.05 0.00 -1.03 0.00 0.00 41.12 40.01 1pu3 n ASP 21 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1pu3 n ASN 22 N -1.32 1.51 -0.25 -1.12 5.15 -0.82 -4.28 115.26 114.12 1pu3 n ASN 22 Ca 0.06 0.25 -0.07 0.00 -0.60 0.00 0.00 54.58 54.22 1pu3 n ASN 22 Cb 0.12 -0.59 0.05 0.00 -0.53 0.00 0.00 39.78 38.83 1pu3 n ASN 22 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 1pu3 h ILE 23 N -0.69 1.26 0.00 -1.44 2.04 -0.49 -2.12 117.51 116.07 1pu3 h ILE 23 Ca -0.28 -0.89 0.00 0.00 1.00 0.00 0.00 64.86 64.69 1pu3 h ILE 23 Cb 1.11 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 37.68 1pu3 h ILE 23 CO -0.17 0.35 0.00 0.18 0.00 0.00 0.00 178.15 178.51 1pu3 n LEU 24 N -4.29 0.51 0.14 1.44 4.77 0.80 -2.72 117.00 117.65 1pu3 n LEU 24 Ca 0.05 0.58 0.13 0.00 -0.03 0.00 0.00 56.01 56.74 1pu3 n LEU 24 Cb 0.22 -0.45 0.37 0.00 -2.33 0.00 0.00 43.42 41.23 1pu3 n LEU 24 CO 0.41 -0.27 0.87 -1.28 -1.33 0.00 0.00 177.39 175.80 1pu3 h SER 25 N 0.00 0.00 -4.38 -1.43 0.87 -1.53 0.21 113.55 107.30 1pu3 h SER 25 Ca 0.00 0.00 -0.49 0.00 -1.23 0.00 0.00 61.79 60.07 1pu3 h SER 25 Cb 0.52 0.00 0.10 0.00 -0.44 0.00 0.00 62.40 62.57 1pu3 h SER 25 CO 0.00 0.00 0.37 0.42 -0.53 0.00 0.00 176.83 177.09 1pu3 s THR 26 N -3.18 3.32 -0.58 2.23 -4.23 -1.10 -4.58 115.64 107.52 1pu3 s THR 26 Ca 0.09 0.43 0.12 0.00 -1.18 0.00 0.00 61.69 61.14 1pu3 s THR 26 Cb 0.10 -3.29 0.12 0.00 1.34 0.00 0.00 72.50 70.77 1pu3 s THR 26 CO 0.59 -0.56 1.36 -3.20 -0.54 0.00 0.00 174.62 172.26 1pu3 n ASN 27 N -3.22 0.30 0.23 3.99 5.15 -1.26 0.63 115.26 121.08 1pu3 n ASN 27 Ca 0.07 0.64 0.10 0.00 -0.60 0.00 0.00 54.58 54.79 1pu3 n ASN 27 Cb 0.56 -0.68 0.55 0.00 -0.53 0.00 0.00 39.78 39.69 1pu3 n ASN 27 CO 0.00 0.00 0.00 0.25 1.40 0.00 0.00 177.26 178.91 1pu3 h LEU 28 N 0.00 0.00 0.00 1.20 5.85 -1.90 -3.35 115.31 117.11 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 0.01 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.04 1pu3 h LEU 28 CO 0.00 0.20 -0.60 0.49 -0.34 0.00 0.00 178.44 178.19 1pu3 n PHE 29 N -3.50 0.00 -2.96 1.25 3.72 -0.42 -5.00 117.46 110.55 1pu3 n PHE 29 Ca -0.01 0.00 -0.15 0.00 -0.05 0.00 0.00 57.45 57.24 1pu3 n PHE 29 Cb 0.37 0.00 0.04 0.00 -0.94 0.00 0.00 39.48 38.94 1pu3 n PHE 29 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 176.76 178.29 1pu3 n HIS 30 N -2.00 -1.58 -3.21 1.38 -0.00 0.21 -3.64 115.22 106.37 1pu3 n HIS 30 Ca 0.00 0.49 -0.08 0.00 0.46 0.00 0.00 57.72 58.59 1pu3 n HIS 30 Cb 0.30 -3.51 0.02 0.00 -0.12 0.00 0.00 29.99 26.68 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pu3 s LYS 32 N -3.68 0.09 0.01 0.00 -2.85 -1.24 -4.86 119.74 107.21 1pu3 s LYS 32 Ca 0.14 -0.28 -0.25 0.00 -1.00 0.00 0.00 55.97 54.58 1pu3 s LYS 32 Cb -0.03 -1.77 -0.18 0.00 -2.06 0.00 0.00 37.83 33.80 1pu3 s LYS 32 CO 0.77 -2.80 1.33 -0.44 0.10 0.00 0.00 175.35 174.30 1pu3 h ASP 33 N -1.93 -0.17 -5.10 0.03 5.19 -1.94 -3.44 116.42 109.07 1pu3 h ASP 33 Ca -0.45 -0.26 -0.06 0.00 -0.62 0.00 0.00 57.03 55.64 1pu3 h ASP 33 Cb 1.26 0.04 -0.13 0.00 0.18 0.00 0.00 39.33 40.68 1pu3 h ASP 33 CO 0.38 0.18 -0.15 -1.59 -3.12 0.00 0.00 179.24 174.94 1pu3 s LYS 34 N -4.76 1.01 -0.18 3.56 0.00 -1.26 -0.78 119.74 117.34 1pu3 s LYS 34 Ca -0.15 -0.78 -0.07 0.00 0.00 0.00 0.00 55.97 54.97 1pu3 s LYS 34 Cb 0.03 0.44 0.08 0.00 0.00 0.00 0.00 37.83 38.37 1pu3 s LYS 34 CO 0.61 -0.38 0.39 1.21 0.00 0.00 0.00 175.35 177.18 1pu3 s ASN 35 N -2.82 -0.25 -0.30 0.03 2.47 0.36 -4.98 114.94 109.45 1pu3 s ASN 35 Ca 0.04 0.91 -0.21 0.00 0.42 0.00 0.00 52.86 54.02 1pu3 s ASN 35 Cb 0.03 1.10 -0.01 0.00 -1.45 0.00 0.00 41.25 40.92 1pu3 s ASN 35 CO -0.12 -0.22 0.66 -0.89 -3.72 0.00 0.00 177.10 172.82 1pu3 s THR 36 N 2.25 4.91 0.22 -5.21 2.01 -1.26 -1.02 115.64 117.54 1pu3 s THR 36 Ca -0.04 0.95 0.02 0.00 0.31 0.00 0.00 61.69 62.93 1pu3 s THR 36 Cb -0.11 -4.03 -0.03 0.00 0.01 0.00 0.00 72.50 68.34 1pu3 s THR 36 CO -0.12 -0.15 0.38 -0.36 -0.69 0.00 0.00 174.62 173.67 1pu3 s PHE 37 N 2.67 3.47 -0.23 4.92 0.40 0.52 -4.72 117.98 125.03 1pu3 s PHE 37 Ca 0.27 0.16 -0.01 0.00 -0.60 0.00 0.00 56.93 56.74 1pu3 s PHE 37 Cb -0.15 -1.71 0.02 0.00 0.51 0.00 0.00 43.02 41.69 1pu3 s PHE 37 CO 0.12 0.40 -0.10 0.42 0.70 0.00 0.00 175.22 176.76 1pu3 s ILE 38 N -1.94 2.70 -0.84 0.64 1.01 0.21 -0.60 121.20 122.37 1pu3 s ILE 38 Ca 0.36 -0.97 -0.25 0.00 0.00 0.00 0.00 60.65 59.79 1pu3 s ILE 38 Cb -0.10 -2.31 0.04 0.00 0.01 0.00 0.00 42.46 40.09 1pu3 s ILE 38 CO 0.30 0.30 1.36 -0.47 0.00 0.00 0.00 174.94 176.43 1pu3 s TYR 39 N 1.32 2.35 -0.01 3.97 5.04 0.16 -1.46 117.35 128.73 1pu3 s TYR 39 Ca 0.02 -0.31 -0.07 0.00 -2.44 0.00 0.00 57.07 54.26 1pu3 s TYR 39 Cb -0.16 -4.64 0.02 0.00 0.35 0.00 0.00 41.96 37.54 1pu3 s TYR 39 CO -0.06 -2.03 0.31 0.45 -1.34 0.00 0.00 175.55 172.87 1pu3 n SER 40 N 9.34 -0.28 -4.99 4.32 2.88 -1.19 -4.29 113.62 119.40 1pu3 n SER 40 Ca 0.15 -1.05 -0.19 0.00 -1.33 0.00 0.00 58.87 56.44 1pu3 n SER 40 Cb 0.50 0.43 -0.00 0.00 -0.75 0.00 0.00 64.21 64.39 1pu3 n SER 40 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1pu3 s ARG 41 N -2.00 3.12 0.16 -1.46 1.81 -1.26 -4.52 118.95 114.80 1pu3 s ARG 41 Ca 0.07 -1.00 -0.06 0.00 -1.72 0.00 0.00 55.73 53.03 1pu3 s ARG 41 Cb -0.00 -2.81 0.03 0.00 -0.45 0.00 0.00 34.95 31.72 1pu3 s ARG 41 CO -0.00 0.05 1.45 -1.35 -0.68 0.00 0.00 175.30 174.77 1pu3 h PRO 42 N 0.88 0.64 0.11 3.54 0.11 -1.97 -3.23 132.00 132.07 1pu3 h PRO 42 Ca -0.46 -0.43 -0.01 0.00 0.11 0.00 0.00 66.00 65.22 1pu3 h PRO 42 Cb 1.26 0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1pu3 h PRO 42 CO 0.53 1.05 -0.05 0.93 -0.21 0.00 0.00 178.00 180.24 1pu3 h GLU 43 N 0.48 -0.15 0.00 1.05 4.39 -1.97 0.53 114.58 118.91 1pu3 h GLU 43 Ca -0.00 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.70 1pu3 h GLU 43 Cb 1.17 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.85 1pu3 h GLU 43 CO 0.12 0.13 -0.03 -1.00 -1.16 0.00 0.00 179.01 177.07 1pu3 h PRO 44 N -0.43 0.00 0.05 2.33 0.13 -1.99 0.28 132.00 132.38 1pu3 h PRO 44 Ca -0.02 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.81 1pu3 h PRO 44 Cb 0.35 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.45 1pu3 h PRO 44 CO 0.03 0.03 -1.64 0.28 -0.23 0.00 0.00 178.00 176.46 1pu3 h VAL 45 N 0.00 0.97 0.00 1.56 2.07 -1.45 -3.21 116.25 116.19 1pu3 h VAL 45 Ca -0.00 -2.73 -0.07 0.00 0.82 0.00 0.00 66.70 64.71 1pu3 h VAL 45 Cb 0.14 2.56 -0.01 0.00 -1.52 0.00 0.00 31.29 32.46 1pu3 h VAL 45 CO 0.00 0.69 -0.35 0.50 0.02 0.00 0.00 177.57 178.43 1pu3 h LYS 46 N 0.03 0.00 0.00 1.57 3.64 0.71 -2.23 116.57 120.29 1pu3 h LYS 46 Ca -0.27 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.11 1pu3 h LYS 46 Cb 1.99 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.81 1pu3 h LYS 46 CO 0.11 0.35 0.00 0.00 -2.27 0.00 0.00 179.45 177.64 1pu3 h ALA 47 N 1.65 1.00 -0.20 5.00 0.00 -0.49 -1.59 119.26 124.63 1pu3 h ALA 47 Ca -0.00 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 1pu3 h ALA 47 Cb 0.67 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1pu3 h ALA 47 CO 0.05 0.00 -0.38 0.82 0.00 0.00 0.00 179.25 179.74 1pu3 h ILE 48 N 0.00 1.30 -0.49 0.00 2.04 -1.40 -2.85 117.51 116.11 1pu3 h ILE 48 Ca 0.00 -1.51 0.00 0.00 1.00 0.00 0.00 64.86 64.35 1pu3 h ILE 48 Cb 0.42 1.57 0.00 0.00 -0.74 0.00 0.00 36.82 38.07 1pu3 h ILE 48 CO 0.00 0.47 0.00 0.00 0.00 0.00 0.00 178.15 178.62 1pu3 s LYS 50 N -1.36 4.09 0.00 0.00 2.20 -0.80 -1.07 119.74 122.81 1pu3 s LYS 50 Ca 0.41 2.52 0.00 0.00 -0.36 0.00 0.00 55.97 58.54 1pu3 s LYS 50 Cb 0.23 -4.15 0.00 0.00 -1.51 0.00 0.00 37.83 32.39 1pu3 s LYS 50 CO 0.31 -1.00 0.00 0.41 -0.36 0.00 0.00 175.35 174.71 1pu3 n GLY 51 N 4.55 0.69 3.25 5.54 0.00 -1.26 -5.02 105.19 112.95 1pu3 n GLY 51 Ca 0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.52 4.81 -0.15 -0.61 -1.09 -0.23 -4.88 121.20 116.52 1pu3 s ILE 52 Ca 0.00 -2.31 -0.24 0.00 -2.23 0.00 0.00 60.65 55.86 1pu3 s ILE 52 Cb 0.00 -4.05 -0.24 0.00 -1.58 0.00 0.00 42.46 36.58 1pu3 s ILE 52 CO 0.00 -0.92 0.58 0.40 -1.23 0.00 0.00 174.94 173.77 1pu3 h ILE 53 N 5.34 1.40 -3.42 2.92 5.03 -1.88 0.40 117.51 127.30 1pu3 h ILE 53 Ca -0.05 -2.32 -0.52 0.00 -0.12 0.00 0.00 64.86 61.85 1pu3 h ILE 53 Cb 1.03 2.92 0.03 0.00 -3.03 0.00 0.00 36.82 37.78 1pu3 h ILE 53 CO 0.81 0.54 0.64 0.00 -0.68 0.00 0.00 178.15 179.45 1pu3 s ALA 54 N -2.31 3.51 -0.47 1.87 0.00 -1.26 -0.96 121.76 122.13 1pu3 s ALA 54 Ca -0.22 1.09 -0.32 0.00 0.00 0.00 0.00 51.96 52.51 1pu3 s ALA 54 Cb 0.01 -3.47 -0.12 0.00 0.00 0.00 0.00 23.12 19.54 1pu3 s ALA 54 CO 0.68 -0.51 2.32 0.43 0.00 0.00 0.00 175.76 178.68 1pu3 n SER 55 N 2.54 1.96 -3.78 0.00 7.64 -1.25 -4.63 113.62 116.10 1pu3 n SER 55 Ca 0.06 0.15 -0.18 0.00 1.01 0.00 0.00 58.87 59.90 1pu3 n SER 55 Cb 0.43 -1.30 -0.17 0.00 -1.01 0.00 0.00 64.21 62.16 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1pu3 s LYS 56 N 7.13 0.24 -0.36 1.43 2.20 0.76 -4.95 119.74 126.19 1pu3 s LYS 56 Ca 1.11 0.15 -0.29 0.00 -0.36 0.00 0.00 55.97 56.58 1pu3 s LYS 56 Cb -0.73 -0.55 0.00 0.00 -1.51 0.00 0.00 37.83 35.04 1pu3 s LYS 56 CO 0.43 -0.21 1.43 -0.80 -0.36 0.00 0.00 175.35 175.84 1pu3 s ASN 57 N 1.42 6.39 -0.08 1.43 0.01 -1.26 -0.07 114.94 122.78 1pu3 s ASN 57 Ca -0.04 1.02 0.02 0.00 -0.71 0.00 0.00 52.86 53.15 1pu3 s ASN 57 Cb -0.13 -2.54 -0.02 0.00 0.41 0.00 0.00 41.25 38.97 1pu3 s ASN 57 CO -0.03 -1.35 -0.12 0.68 -1.51 0.00 0.00 177.10 174.77 1pu3 s VAL 58 N 5.26 3.20 -0.13 1.60 -7.23 -0.06 -4.93 120.40 118.11 1pu3 s VAL 58 Ca 0.62 -0.65 -0.12 0.00 -1.81 0.00 0.00 61.98 60.03 1pu3 s VAL 58 Cb -0.16 -2.30 -0.05 0.00 0.56 0.00 0.00 36.38 34.44 1pu3 s VAL 58 CO 0.30 0.56 0.25 -0.22 -0.31 0.00 0.00 175.10 175.69 1pu3 s LEU 59 N -0.33 4.32 0.57 1.32 1.98 -1.26 -0.67 118.68 124.61 1pu3 s LEU 59 Ca 0.03 0.54 -0.18 0.00 -2.89 0.00 0.00 54.13 51.63 1pu3 s LEU 59 Cb -0.13 -2.29 -0.05 0.00 0.66 0.00 0.00 46.19 44.39 1pu3 s LEU 59 CO 0.02 0.23 1.12 0.42 -1.89 0.00 0.00 176.35 176.25 1pu3 s THR 60 N -0.22 3.26 -0.20 3.68 -4.23 -0.69 -4.94 115.64 112.31 1pu3 s THR 60 Ca 0.16 0.73 0.18 0.00 -1.18 0.00 0.00 61.69 61.58 1pu3 s THR 60 Cb -0.13 -3.26 0.15 0.00 1.34 0.00 0.00 72.50 70.60 1pu3 s THR 60 CO 0.05 -0.22 1.53 0.71 -0.54 0.00 0.00 174.62 176.14 1pu3 h THR 61 N 0.93 0.60 -2.73 3.99 1.35 -1.97 -3.44 112.91 111.64 1pu3 h THR 61 Ca -0.49 -1.78 -0.48 0.00 -0.55 0.00 0.00 66.41 63.10 1pu3 h THR 61 Cb 1.25 2.24 -0.14 0.00 -1.73 0.00 0.00 68.15 69.77 1pu3 h THR 61 CO 0.56 0.33 -0.72 -0.44 -0.25 0.00 0.00 175.52 175.01 1pu3 s SER 62 N -6.36 2.76 0.17 5.36 0.01 -1.26 -5.08 113.70 109.29 1pu3 s SER 62 Ca 0.04 -1.06 -0.18 0.00 1.31 0.00 0.00 55.95 56.07 1pu3 s SER 62 Cb 0.07 -0.17 -0.07 0.00 0.21 0.00 0.00 66.02 66.06 1pu3 s SER 62 CO 0.71 -0.18 0.63 -1.61 0.41 0.00 0.00 173.24 173.20 1pu3 s GLU 63 N -3.65 4.15 0.35 12.44 8.01 -1.26 -4.19 118.70 134.55 1pu3 s GLU 63 Ca 0.25 0.71 0.09 0.00 0.01 0.00 0.00 54.97 56.03 1pu3 s GLU 63 Cb -0.00 -2.97 -0.05 0.00 -4.31 0.00 0.00 34.13 26.79 1pu3 s GLU 63 CO 0.09 0.47 0.02 -0.06 0.01 0.00 0.00 175.26 175.80 1pu3 s PHE 64 N -1.42 2.55 -0.67 1.61 0.40 0.54 -4.77 117.98 116.22 1pu3 s PHE 64 Ca 0.38 -0.46 -0.24 0.00 -0.60 0.00 0.00 56.93 56.02 1pu3 s PHE 64 Cb -0.17 -1.54 0.06 0.00 0.51 0.00 0.00 43.02 41.89 1pu3 s PHE 64 CO 0.20 0.45 1.03 0.71 0.70 0.00 0.00 175.22 178.31 1pu3 s TYR 65 N -2.53 2.60 0.09 0.36 2.02 -1.26 -1.65 117.35 116.98 1pu3 s TYR 65 Ca 0.35 -0.42 0.01 0.00 -0.37 0.00 0.00 57.07 56.65 1pu3 s TYR 65 Cb 0.01 -4.35 -0.04 0.00 -0.40 0.00 0.00 41.96 37.18 1pu3 s TYR 65 CO 0.19 -1.72 0.20 -0.51 -1.57 0.00 0.00 175.55 172.15 1pu3 s LEU 66 N 4.40 4.24 -0.22 -1.29 1.43 0.96 0.37 118.68 128.56 1pu3 s LEU 66 Ca 0.25 0.18 -0.00 0.00 -1.03 0.00 0.00 54.13 53.53 1pu3 s LEU 66 Cb -0.15 -2.84 0.06 0.00 0.03 0.00 0.00 46.19 43.29 1pu3 s LEU 66 CO 0.12 0.14 -0.03 -0.44 0.23 0.00 0.00 176.35 176.37 1pu3 s SER 67 N -2.68 3.55 -0.40 2.29 0.01 0.23 -0.65 113.70 116.04 1pu3 s SER 67 Ca 0.34 -1.06 -0.22 0.00 1.31 0.00 0.00 55.95 56.32 1pu3 s SER 67 Cb -0.12 -1.00 0.01 0.00 0.21 0.00 0.00 66.02 65.12 1pu3 s SER 67 CO 0.27 -0.25 0.70 -1.81 0.41 0.00 0.00 173.24 172.56 1pu3 s ASP 68 N 1.54 6.42 -0.28 2.44 1.01 0.15 -0.35 116.67 127.59 1pu3 s ASP 68 Ca -0.04 0.00 -0.20 0.00 0.71 0.00 0.00 52.55 53.02 1pu3 s ASP 68 Cb -0.18 -2.35 -0.02 0.00 1.01 0.00 0.00 42.92 41.38 1pu3 s ASP 68 CO -0.07 -0.75 0.59 0.00 0.21 0.00 0.00 175.17 175.16 1pu3 s ASN 70 N 1.58 2.54 0.33 0.00 -0.87 -0.93 -0.49 114.94 117.10 1pu3 s ASN 70 Ca 0.24 -0.41 -0.29 0.00 -1.57 0.00 0.00 52.86 50.83 1pu3 s ASN 70 Cb -0.15 -0.59 -0.10 0.00 -0.02 0.00 0.00 41.25 40.38 1pu3 s ASN 70 CO 0.10 0.21 1.34 0.54 -2.57 0.00 0.00 177.10 176.72 1pu3 s VAL 71 N -0.17 2.65 0.00 1.60 0.11 0.04 -1.15 120.40 123.49 1pu3 s VAL 71 Ca -0.01 0.64 0.00 0.00 -2.93 0.00 0.00 61.98 59.68 1pu3 s VAL 71 Cb -0.11 -3.41 0.00 0.00 -1.53 0.00 0.00 36.38 31.33 1pu3 s VAL 71 CO 0.02 0.15 0.00 0.35 -3.33 0.00 0.00 175.10 172.29 1pu3 n THR 72 N 0.92 0.00 1.09 5.04 -2.24 -0.12 -4.87 114.28 114.11 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 0.41 0.00 0.45 0.00 -2.10 0.00 0.00 70.33 69.10 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1pu3 n SER 73 N 0.00 0.34 -4.81 3.42 3.41 -1.26 -4.81 113.62 109.91 1pu3 n SER 73 Ca 0.00 -0.08 -0.33 0.00 -0.26 0.00 0.00 58.87 58.20 1pu3 n SER 73 Cb 0.00 -0.08 -0.06 0.00 -0.26 0.00 0.00 64.21 63.81 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1pu3 s ARG 74 N -2.88 3.15 -0.06 4.33 0.52 -1.26 -5.07 118.95 117.69 1pu3 s ARG 74 Ca 0.16 -0.44 -0.30 0.00 -0.52 0.00 0.00 55.73 54.63 1pu3 s ARG 74 Cb 0.19 -2.92 -0.03 0.00 0.52 0.00 0.00 34.95 32.71 1pu3 s ARG 74 CO 0.59 0.66 1.20 -1.25 0.02 0.00 0.00 175.30 176.51 1pu3 s PRO 75 N -1.77 4.35 -1.97 3.54 0.04 -1.26 -2.75 135.00 135.18 1pu3 s PRO 75 Ca 0.24 1.67 0.00 0.00 0.04 0.00 0.00 61.00 62.94 1pu3 s PRO 75 Cb -0.12 -3.56 0.00 0.00 0.04 0.00 0.00 34.50 30.86 1pu3 s PRO 75 CO 0.15 -0.44 0.00 0.00 0.04 0.00 0.00 177.00 176.74 1pu3 s LYS 77 N -4.18 3.17 0.21 0.00 -0.14 -1.11 -4.70 119.74 112.99 1pu3 s LYS 77 Ca 0.00 -0.78 0.09 0.00 -1.36 0.00 0.00 55.97 53.92 1pu3 s LYS 77 Cb 0.00 -2.53 -0.05 0.00 -1.68 0.00 0.00 37.83 33.58 1pu3 s LYS 77 CO 0.00 0.07 -0.18 0.71 -0.76 0.00 0.00 175.35 175.19 1pu3 s TYR 78 N 0.66 1.95 0.31 3.18 2.02 -1.26 -0.94 117.35 123.26 1pu3 s TYR 78 Ca -0.09 -0.46 0.09 0.00 -0.37 0.00 0.00 57.07 56.24 1pu3 s TYR 78 Cb -0.16 -0.92 -0.04 0.00 -0.40 0.00 0.00 41.96 40.44 1pu3 s TYR 78 CO 0.02 0.45 0.08 -1.59 -1.57 0.00 0.00 175.55 172.94 1pu3 s LYS 79 N -3.20 2.35 -0.05 -0.62 0.00 -0.30 -4.77 119.74 113.16 1pu3 s LYS 79 Ca 0.22 -1.48 -0.02 0.00 0.00 0.00 0.00 55.97 54.68 1pu3 s LYS 79 Cb -0.04 -2.17 -0.04 0.00 0.00 0.00 0.00 37.83 35.58 1pu3 s LYS 79 CO 0.09 0.22 0.08 -0.51 0.00 0.00 0.00 175.35 175.24 1pu3 s LEU 80 N -3.77 3.96 -0.30 2.77 1.43 -1.26 -2.18 118.68 119.32 1pu3 s LEU 80 Ca 0.35 0.23 -0.00 0.00 -1.03 0.00 0.00 54.13 53.68 1pu3 s LEU 80 Cb -0.04 -2.14 0.09 0.00 0.03 0.00 0.00 46.19 44.13 1pu3 s LEU 80 CO 0.21 0.33 0.07 -0.75 0.23 0.00 0.00 176.35 176.45 1pu3 s LYS 81 N -1.39 0.90 -0.32 1.70 2.20 -0.11 -4.96 119.74 117.75 1pu3 s LYS 81 Ca 0.19 -1.15 -0.18 0.00 -0.36 0.00 0.00 55.97 54.47 1pu3 s LYS 81 Cb -0.12 -2.24 -0.01 0.00 -1.51 0.00 0.00 37.83 33.95 1pu3 s LYS 81 CO 0.09 -0.93 0.50 0.15 -0.36 0.00 0.00 175.35 174.81 1pu3 s LYS 82 N 1.50 3.75 0.26 4.03 1.02 -1.26 0.33 119.74 129.37 1pu3 s LYS 82 Ca 0.08 -0.04 0.03 0.00 0.02 0.00 0.00 55.97 56.06 1pu3 s LYS 82 Cb -0.18 -3.76 -0.04 0.00 -0.52 0.00 0.00 37.83 33.34 1pu3 s LYS 82 CO -0.20 -0.55 0.20 -1.12 -0.92 0.00 0.00 175.35 172.76 1pu3 s SER 83 N 1.71 0.88 -0.16 2.83 0.01 0.18 -5.00 113.70 114.14 1pu3 s SER 83 Ca 0.19 -1.57 -0.00 0.00 1.31 0.00 0.00 55.95 55.88 1pu3 s SER 83 Cb -0.15 0.46 0.04 0.00 0.21 0.00 0.00 66.02 66.57 1pu3 s SER 83 CO 0.12 -0.95 -0.07 -0.89 0.41 0.00 0.00 173.24 171.86 1pu3 s THR 84 N -3.82 1.21 0.14 1.44 2.01 -1.26 -0.03 115.64 115.33 1pu3 s THR 84 Ca 0.40 -0.60 -0.18 0.00 0.31 0.00 0.00 61.69 61.63 1pu3 s THR 84 Cb 0.05 -1.30 0.04 0.00 0.01 0.00 0.00 72.50 71.30 1pu3 s THR 84 CO 0.20 0.23 0.45 0.21 -0.69 0.00 0.00 174.62 175.01 1pu3 s ASN 85 N 1.61 -0.31 0.90 3.53 3.84 -0.66 -4.83 114.94 119.02 1pu3 s ASN 85 Ca 0.02 -0.27 -0.12 0.00 0.21 0.00 0.00 52.86 52.70 1pu3 s ASN 85 Cb -0.14 0.51 0.13 0.00 -0.55 0.00 0.00 41.25 41.20 1pu3 s ASN 85 CO -0.08 -0.90 1.14 -0.54 -2.79 0.00 0.00 177.10 173.94 1pu3 s LYS 86 N -3.80 1.20 0.02 0.43 1.02 -1.26 -0.34 119.74 117.01 1pu3 s LYS 86 Ca 0.03 0.26 -0.18 0.00 0.02 0.00 0.00 55.97 56.09 1pu3 s LYS 86 Cb 0.01 -1.85 0.04 0.00 -0.52 0.00 0.00 37.83 35.51 1pu3 s LYS 86 CO -0.11 -2.15 0.41 -0.59 -0.92 0.00 0.00 175.35 171.99 1pu3 s PHE 87 N -3.32 -0.28 -0.25 3.18 -0.12 -1.26 0.55 117.98 116.48 1pu3 s PHE 87 Ca 0.64 0.33 -0.11 0.00 -0.05 0.00 0.00 56.93 57.74 1pu3 s PHE 87 Cb -0.14 0.20 -0.05 0.00 -0.63 0.00 0.00 43.02 42.40 1pu3 s PHE 87 CO 0.53 -0.52 0.17 0.00 -0.05 0.00 0.00 175.22 175.34 1pu3 s VAL 89 N 1.21 2.85 -0.56 0.00 -7.23 0.16 -1.02 120.40 115.81 1pu3 s VAL 89 Ca 0.08 -0.95 -0.28 0.00 -1.81 0.00 0.00 61.98 59.01 1pu3 s VAL 89 Cb -0.14 -2.14 0.03 0.00 0.56 0.00 0.00 36.38 34.69 1pu3 s VAL 89 CO 0.06 0.48 1.16 -0.89 -0.31 0.00 0.00 175.10 175.60 1pu3 s THR 90 N -0.80 4.08 -0.18 5.32 2.01 0.69 -0.88 115.64 125.87 1pu3 s THR 90 Ca 0.13 0.89 -0.17 0.00 0.31 0.00 0.00 61.69 62.85 1pu3 s THR 90 Cb -0.10 -4.69 -0.04 0.00 0.01 0.00 0.00 72.50 67.68 1pu3 s THR 90 CO 0.02 -1.27 0.43 0.00 -0.69 0.00 0.00 174.62 173.11 1pu3 s GLU 92 N 1.18 0.11 -1.56 0.00 2.12 -0.20 -0.17 118.70 120.18 1pu3 s GLU 92 Ca 0.21 0.35 -0.04 0.00 0.36 0.00 0.00 54.97 55.84 1pu3 s GLU 92 Cb -0.15 -0.14 0.01 0.00 0.26 0.00 0.00 34.13 34.12 1pu3 s GLU 92 CO 0.08 -0.14 0.52 0.09 -0.54 0.00 0.00 175.26 175.27 1pu3 n ASN 93 N 4.01 -5.88 -0.70 -1.70 3.02 -0.14 -1.75 115.26 112.12 1pu3 n ASN 93 Ca -0.24 -0.26 -0.09 0.00 -0.03 0.00 0.00 54.58 53.96 1pu3 n ASN 93 Cb 0.53 -4.78 -0.04 0.00 -0.61 0.00 0.00 39.78 34.88 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 -3.88 -0.77 -4.08 3.52 6.02 0.14 -4.90 117.38 113.42 1pu3 n GLN 94 Ca -0.12 0.79 -0.16 0.00 -0.01 0.00 0.00 57.00 57.49 1pu3 n GLN 94 Cb 0.62 -4.70 -0.15 0.00 1.02 0.00 0.00 30.24 27.03 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 -2.27 0.38 -0.20 -1.58 0.00 -0.72 -4.08 121.76 113.29 1pu3 s ALA 95 Ca 0.00 -0.11 -0.28 0.00 0.00 0.00 0.00 51.96 51.57 1pu3 s ALA 95 Cb 0.00 -0.16 -0.05 0.00 0.00 0.00 0.00 23.12 22.91 1pu3 s ALA 95 CO 0.00 0.05 2.13 -2.14 0.00 0.00 0.00 175.76 175.80 1pu3 s PRO 96 N 0.18 3.29 -0.19 0.00 0.02 -1.26 -1.03 135.00 136.01 1pu3 s PRO 96 Ca -0.02 2.03 0.10 0.00 0.02 0.00 0.00 61.00 63.13 1pu3 s PRO 96 Cb -0.05 -4.32 -0.18 0.00 0.02 0.00 0.00 34.50 29.97 1pu3 s PRO 96 CO -0.00 -1.92 -0.05 1.33 -0.33 0.00 0.00 177.00 176.03 1pu3 n VAL 97 N 7.41 1.22 -4.30 3.83 0.24 0.38 -3.90 118.33 123.21 1pu3 n VAL 97 Ca 0.28 -0.63 -0.19 0.00 -2.04 0.00 0.00 64.34 61.76 1pu3 n VAL 97 Cb 0.45 -0.85 -0.11 0.00 -1.47 0.00 0.00 33.84 31.86 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 -2.43 1.60 -0.22 6.34 3.76 -1.16 -3.81 115.29 119.37 1pu3 s HIS 98 Ca -0.17 -0.55 -0.04 0.00 -0.15 0.00 0.00 55.06 54.14 1pu3 s HIS 98 Cb 0.06 -0.79 -0.01 0.00 1.11 0.00 0.00 32.58 32.95 1pu3 s HIS 98 CO 0.63 0.25 -0.05 0.12 -0.85 0.00 0.00 174.74 174.84 1pu3 s PHE 99 N -2.46 2.95 -0.12 1.40 5.36 -1.26 -0.23 117.98 123.63 1pu3 s PHE 99 Ca 0.15 -0.92 -0.05 0.00 -0.96 0.00 0.00 56.93 55.15 1pu3 s PHE 99 Cb -0.03 -2.09 -0.04 0.00 -0.34 0.00 0.00 43.02 40.52 1pu3 s PHE 99 CO 0.05 -0.53 0.04 0.28 -1.46 0.00 0.00 175.22 173.59 1pu3 h VAL 100 N 5.69 0.19 0.00 3.12 2.07 -1.42 -3.47 116.25 122.43 1pu3 h VAL 100 Ca -0.41 -1.16 0.00 0.00 0.82 0.00 0.00 66.70 65.95 1pu3 h VAL 100 Cb 1.16 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1pu3 h VAL 100 CO 0.60 0.06 0.00 0.61 0.02 0.00 0.00 177.57 178.87 1pu3 n GLY 101 N 1.72 1.23 3.92 2.17 0.00 -1.13 -4.98 105.19 108.11 1pu3 n GLY 101 Ca -0.03 -1.05 -0.28 0.00 0.00 0.00 0.00 46.02 44.66 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 5.12 0.00 1.61 -7.23 -1.26 0.43 120.40 117.06 1pu3 s VAL 102 Ca 0.00 -0.19 0.00 0.00 -1.81 0.00 0.00 61.98 59.98 1pu3 s VAL 102 Cb 0.00 -3.74 0.00 0.00 0.56 0.00 0.00 36.38 33.20 1pu3 s VAL 102 CO 0.00 -0.27 0.00 0.61 -0.31 0.00 0.00 175.10 175.13 1pu3 n GLY 103 N -0.88 2.70 3.87 2.32 0.00 0.19 -4.87 105.19 108.52 1pu3 n GLY 103 Ca -0.03 -0.64 -0.05 0.00 0.00 0.00 0.00 46.02 45.30 1pu3 n GLY 103 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1pu3 s SER 104 N 0.00 0.02 0.00 1.61 0.15 -1.26 -4.76 113.70 109.46 1pu3 s SER 104 Ca 0.00 -0.84 0.28 0.00 0.70 0.00 0.00 55.95 56.09 1pu3 s SER 104 Cb 0.00 0.61 1.08 0.00 -1.71 0.00 0.00 66.02 66.00 1pu3 s SER 104 CO 0.00 -1.21 1.76 0.00 1.20 0.00 0.00 173.24 174.99