#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 1.78 0.05 0.03 -0.21 -1.26 -4.89 119.66 115.15 1pu3 s GLN 2 Ca 0.00 -2.76 0.01 0.00 0.02 0.00 0.00 55.36 52.63 1pu3 s GLN 2 Cb 0.00 -2.59 -0.00 0.00 1.00 0.00 0.00 33.01 31.41 1pu3 s GLN 2 CO 0.00 -1.31 0.04 -0.40 -2.12 0.00 0.00 175.29 171.50 1pu3 n ASP 3 N 2.45 -0.02 -0.22 5.90 5.75 -1.26 -4.71 116.55 124.45 1pu3 n ASP 3 Ca 0.22 -1.30 -0.05 0.00 -0.01 0.00 0.00 54.79 53.65 1pu3 n ASP 3 Cb 0.40 0.22 0.06 0.00 -1.03 0.00 0.00 41.12 40.76 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 1.14 0.77 -0.36 2.11 -0.00 -1.86 0.61 115.95 118.36 1pu3 h TRP 4 Ca -0.03 0.02 -0.12 0.00 -0.00 0.00 0.00 58.89 58.76 1pu3 h TRP 4 Cb 0.16 -0.25 -0.01 0.00 -0.00 0.00 0.00 29.16 29.06 1pu3 h TRP 4 CO 0.00 0.46 -0.26 -0.07 -0.00 0.00 0.00 178.44 178.57 1pu3 h LEU 5 N 0.81 0.75 -0.30 0.65 -0.00 -1.97 -0.36 115.31 114.90 1pu3 h LEU 5 Ca 0.25 -0.28 -0.20 0.00 -0.00 0.00 0.00 57.88 57.65 1pu3 h LEU 5 Cb -0.03 -0.21 0.00 0.00 -0.00 0.00 0.00 40.66 40.43 1pu3 h LEU 5 CO -0.08 0.97 -0.73 0.74 -0.00 0.00 0.00 178.44 179.34 1pu3 h THR 6 N 0.64 1.32 -0.71 0.22 2.02 -1.76 -3.06 112.91 111.57 1pu3 h THR 6 Ca 0.08 -2.01 -0.01 0.00 0.77 0.00 0.00 66.41 65.24 1pu3 h THR 6 Cb 0.76 1.99 -0.03 0.00 -1.74 0.00 0.00 68.15 69.13 1pu3 h THR 6 CO 0.06 0.62 0.39 0.15 0.37 0.00 0.00 175.52 177.11 1pu3 h PHE 7 N 0.43 0.97 0.53 3.16 3.04 0.49 -3.07 116.94 122.49 1pu3 h PHE 7 Ca -0.04 -0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.87 1pu3 h PHE 7 Cb 1.33 -0.31 -0.01 0.00 2.56 0.00 0.00 35.95 39.51 1pu3 h PHE 7 CO 0.07 0.69 -0.42 1.96 -2.02 0.00 0.00 178.31 178.59 1pu3 h GLN 8 N 0.97 -0.90 -1.01 1.11 4.20 -1.01 0.39 115.11 118.87 1pu3 h GLN 8 Ca 0.25 0.06 0.24 0.00 0.06 0.00 0.00 58.65 59.26 1pu3 h GLN 8 Cb 0.04 0.20 -0.12 0.00 0.30 0.00 0.00 27.48 27.90 1pu3 h GLN 8 CO -0.04 -0.60 0.60 0.87 -0.67 0.00 0.00 178.83 179.00 1pu3 h LYS 9 N -0.93 0.58 0.00 1.46 1.57 -1.51 0.43 116.57 118.16 1pu3 h LYS 9 Ca -0.06 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1pu3 h LYS 9 Cb 0.79 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.97 1pu3 h LYS 9 CO -0.00 0.38 -1.06 1.63 -0.57 0.00 0.00 179.45 179.83 1pu3 n LYS 10 N -4.85 0.50 0.00 3.15 5.02 -1.03 -4.55 118.16 116.40 1pu3 n LYS 10 Ca 0.26 0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.61 1pu3 n LYS 10 Cb 0.73 -1.73 0.00 0.00 -0.02 0.00 0.00 35.03 34.01 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 -2.40 0.00 -3.51 2.13 8.25 0.10 -4.67 115.22 115.12 1pu3 n HIS 11 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.05 1pu3 n HIS 11 Cb 0.51 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.52 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 -0.35 5.20 0.16 1.59 -1.09 0.14 0.49 121.20 127.34 1pu3 s ILE 12 Ca 0.00 -0.47 0.09 0.00 -2.23 0.00 0.00 60.65 58.03 1pu3 s ILE 12 Cb 0.00 -3.79 -0.04 0.00 -1.58 0.00 0.00 42.46 37.05 1pu3 s ILE 12 CO 0.00 -0.16 -0.19 0.28 -1.23 0.00 0.00 174.94 173.64 1pu3 s THR 13 N 1.69 1.82 -1.11 2.92 -1.32 -0.62 -4.76 115.64 114.26 1pu3 s THR 13 Ca 0.05 -1.89 0.13 0.00 -1.21 0.00 0.00 61.69 58.77 1pu3 s THR 13 Cb -0.18 -1.82 0.35 0.00 -1.51 0.00 0.00 72.50 69.34 1pu3 s THR 13 CO 0.10 -0.29 1.29 -3.20 -2.21 0.00 0.00 174.62 170.31 1pu3 n ASN 14 N 0.36 3.07 -4.19 8.08 5.15 -1.26 -3.13 115.26 123.34 1pu3 n ASN 14 Ca -0.14 -1.99 -0.20 0.00 -0.60 0.00 0.00 54.58 51.66 1pu3 n ASN 14 Cb 0.57 -0.27 -0.12 0.00 -0.53 0.00 0.00 39.78 39.43 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1pu3 s THR 15 N -1.00 1.26 0.21 -0.44 -1.32 -1.26 -5.01 115.64 108.07 1pu3 s THR 15 Ca 0.27 -1.28 0.05 0.00 -1.21 0.00 0.00 61.69 59.52 1pu3 s THR 15 Cb 0.14 -1.17 -0.09 0.00 -1.51 0.00 0.00 72.50 69.87 1pu3 s THR 15 CO 0.19 -0.12 1.48 0.03 -2.21 0.00 0.00 174.62 173.98 1pu3 h ARG 16 N 4.41 0.14 -3.33 7.08 2.47 -1.97 -3.38 114.38 119.80 1pu3 h ARG 16 Ca -0.41 -0.13 -0.65 0.00 -1.26 0.00 0.00 59.98 57.53 1pu3 h ARG 16 Cb 1.19 0.03 -0.40 0.00 -1.65 0.00 0.00 29.97 29.14 1pu3 h ARG 16 CO 0.41 0.82 -0.54 0.34 0.56 0.00 0.00 179.97 181.56 1pu3 s ASP 17 N -6.88 4.69 0.24 7.04 -1.08 -1.26 -4.77 116.67 114.66 1pu3 s ASP 17 Ca -0.02 -3.25 -0.30 0.00 -0.52 0.00 0.00 52.55 48.46 1pu3 s ASP 17 Cb 0.11 -1.69 -0.09 0.00 -1.46 0.00 0.00 42.92 39.79 1pu3 s ASP 17 CO 0.80 -0.21 1.17 0.54 0.52 0.00 0.00 175.17 177.99 1pu3 s VAL 18 N -0.62 3.43 -1.19 1.11 0.11 -1.26 -4.92 120.40 117.07 1pu3 s VAL 18 Ca 0.20 1.32 -0.21 0.00 -2.93 0.00 0.00 61.98 60.35 1pu3 s VAL 18 Cb -0.19 -3.84 -0.05 0.00 -1.53 0.00 0.00 36.38 30.78 1pu3 s VAL 18 CO -0.05 0.26 1.89 0.47 -3.33 0.00 0.00 175.10 174.34 1pu3 n ASP 19 N 1.80 3.56 0.13 3.54 9.92 -1.26 -4.82 116.55 129.42 1pu3 n ASP 19 Ca 0.02 -2.76 -0.16 0.00 -0.53 0.00 0.00 54.79 51.35 1pu3 n ASP 19 Cb 0.44 -1.68 -0.09 0.00 -0.64 0.00 0.00 41.12 39.15 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1pu3 n ASP 21 N -5.49 0.00 -0.12 0.00 5.75 -1.26 0.73 116.55 116.16 1pu3 n ASP 21 Ca -0.09 -0.44 -0.25 0.00 -0.01 0.00 0.00 54.79 54.01 1pu3 n ASP 21 Cb 0.41 -0.04 -0.08 0.00 -1.03 0.00 0.00 41.12 40.39 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 -1.04 1.64 -0.03 -1.12 5.15 -0.87 -4.16 115.26 114.83 1pu3 n ASN 22 Ca 0.12 0.28 -0.11 0.00 -0.60 0.00 0.00 54.58 54.27 1pu3 n ASN 22 Cb 0.06 -0.68 0.04 0.00 -0.53 0.00 0.00 39.78 38.67 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 -0.83 1.30 0.00 -1.44 2.04 -0.44 -3.11 117.51 115.03 1pu3 h ILE 23 Ca -0.58 -1.72 0.00 0.00 1.00 0.00 0.00 64.86 63.56 1pu3 h ILE 23 Cb 1.51 1.66 0.00 0.00 -0.74 0.00 0.00 36.82 39.25 1pu3 h ILE 23 CO -0.35 0.55 0.00 -0.07 0.00 0.00 0.00 178.15 178.27 1pu3 h LEU 24 N 0.52 0.00 -0.52 1.44 3.38 0.11 -3.09 115.31 117.15 1pu3 h LEU 24 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1pu3 h LEU 24 Cb 1.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.81 1pu3 h LEU 24 CO 0.10 0.00 0.00 -1.54 0.09 0.00 0.00 178.44 177.09 1pu3 n SER 25 N -2.50 0.81 -4.41 -0.43 3.41 -1.17 -0.10 113.62 109.22 1pu3 n SER 25 Ca 0.04 -1.30 -0.29 0.00 -0.26 0.00 0.00 58.87 57.07 1pu3 n SER 25 Cb 0.42 -0.01 0.15 0.00 -0.26 0.00 0.00 64.21 64.51 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 -1.99 2.04 -0.34 6.66 -4.23 -1.17 -4.66 115.64 111.95 1pu3 s THR 26 Ca 0.41 -0.08 0.25 0.00 -1.18 0.00 0.00 61.69 61.09 1pu3 s THR 26 Cb 0.21 -2.95 0.27 0.00 1.34 0.00 0.00 72.50 71.36 1pu3 s THR 26 CO 0.34 0.00 1.76 -1.13 -0.54 0.00 0.00 174.62 175.05 1pu3 h ASN 27 N -1.33 0.00 0.86 3.99 -0.00 -1.89 0.74 115.58 117.95 1pu3 h ASN 27 Ca -0.44 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 55.86 1pu3 h ASN 27 Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 39.58 1pu3 h ASN 27 CO 0.46 0.00 0.00 0.25 -0.00 0.00 0.00 177.43 178.14 1pu3 h LEU 28 N 0.00 0.00 0.00 0.34 5.85 -1.89 -3.31 115.31 116.30 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 0.34 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.37 1pu3 h LEU 28 CO 0.00 0.00 -0.12 0.49 -0.34 0.00 0.00 178.44 178.47 1pu3 n PHE 29 N -3.00 0.00 -4.18 1.25 3.72 -0.99 -5.01 117.46 109.25 1pu3 n PHE 29 Ca 0.00 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.07 1pu3 n PHE 29 Cb 0.27 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.77 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 -0.35 -1.65 -3.23 1.38 1.44 0.25 -1.82 115.22 111.24 1pu3 n HIS 30 Ca 0.00 0.77 -0.11 0.00 -2.01 0.00 0.00 57.72 56.37 1pu3 n HIS 30 Cb 0.02 -3.09 0.04 0.00 0.12 0.00 0.00 29.99 27.08 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 -3.98 3.81 0.23 0.00 -2.85 -0.75 -4.79 119.74 111.40 1pu3 s LYS 32 Ca 0.25 1.26 -0.07 0.00 -1.00 0.00 0.00 55.97 56.41 1pu3 s LYS 32 Cb -0.04 -2.10 0.31 0.00 -2.06 0.00 0.00 37.83 33.93 1pu3 s LYS 32 CO 0.76 -0.41 1.82 -0.44 0.10 0.00 0.00 175.35 177.18 1pu3 h ASP 33 N 1.39 0.64 -5.01 0.03 5.19 -1.94 -3.44 116.42 113.28 1pu3 h ASP 33 Ca -0.49 0.03 -0.08 0.00 -0.62 0.00 0.00 57.03 55.88 1pu3 h ASP 33 Cb 1.21 -0.10 -0.18 0.00 0.18 0.00 0.00 39.33 40.44 1pu3 h ASP 33 CO 0.59 0.40 -0.00 -1.59 -3.12 0.00 0.00 179.24 175.52 1pu3 s LYS 34 N -6.07 0.95 -0.15 3.56 0.00 -1.26 -1.15 119.74 115.62 1pu3 s LYS 34 Ca -0.13 -0.08 -0.08 0.00 0.00 0.00 0.00 55.97 55.68 1pu3 s LYS 34 Cb 0.18 0.43 0.06 0.00 0.00 0.00 0.00 37.83 38.49 1pu3 s LYS 34 CO 0.77 -0.31 0.36 1.21 0.00 0.00 0.00 175.35 177.38 1pu3 s ASN 35 N -1.58 -0.43 -0.31 0.03 2.47 0.13 -4.99 114.94 110.27 1pu3 s ASN 35 Ca -0.09 0.78 -0.14 0.00 0.42 0.00 0.00 52.86 53.84 1pu3 s ASN 35 Cb -0.02 0.67 -0.03 0.00 -1.45 0.00 0.00 41.25 40.43 1pu3 s ASN 35 CO 0.03 -0.19 0.31 -0.89 -3.72 0.00 0.00 177.10 172.64 1pu3 s THR 36 N 1.39 5.22 0.22 -5.21 2.01 -1.26 -0.01 115.64 118.00 1pu3 s THR 36 Ca -0.09 0.16 0.04 0.00 0.31 0.00 0.00 61.69 62.12 1pu3 s THR 36 Cb -0.09 -3.71 -0.03 0.00 0.01 0.00 0.00 72.50 68.68 1pu3 s THR 36 CO -0.12 0.06 0.34 -0.36 -0.69 0.00 0.00 174.62 173.85 1pu3 s PHE 37 N 1.93 3.45 -0.18 4.92 0.40 0.93 -4.65 117.98 124.78 1pu3 s PHE 37 Ca 0.11 0.01 0.01 0.00 -0.60 0.00 0.00 56.93 56.45 1pu3 s PHE 37 Cb -0.16 -1.59 0.02 0.00 0.51 0.00 0.00 43.02 41.80 1pu3 s PHE 37 CO 0.11 0.46 -0.19 0.42 0.70 0.00 0.00 175.22 176.72 1pu3 s ILE 38 N -1.93 1.97 -1.00 0.64 1.01 0.18 -0.46 121.20 121.62 1pu3 s ILE 38 Ca 0.34 -0.90 -0.22 0.00 0.00 0.00 0.00 60.65 59.87 1pu3 s ILE 38 Cb -0.09 -1.80 0.07 0.00 0.01 0.00 0.00 42.46 40.64 1pu3 s ILE 38 CO 0.29 0.51 1.38 -0.47 0.00 0.00 0.00 174.94 176.64 1pu3 s TYR 39 N 1.32 2.66 -0.07 3.97 5.04 0.14 -1.58 117.35 128.83 1pu3 s TYR 39 Ca 0.05 -0.96 -0.30 0.00 -2.44 0.00 0.00 57.07 53.42 1pu3 s TYR 39 Cb -0.13 -4.61 0.11 0.00 0.35 0.00 0.00 41.96 37.69 1pu3 s TYR 39 CO -0.12 -1.84 0.96 -1.12 -1.34 0.00 0.00 175.55 172.09 1pu3 s SER 40 N 4.68 -0.34 0.56 4.32 0.01 -1.18 -4.26 113.70 117.48 1pu3 s SER 40 Ca 0.43 0.12 -0.18 0.00 1.31 0.00 0.00 55.95 57.63 1pu3 s SER 40 Cb -0.01 0.33 -0.05 0.00 0.21 0.00 0.00 66.02 66.50 1pu3 s SER 40 CO -0.10 -0.49 1.06 -0.13 0.41 0.00 0.00 173.24 174.00 1pu3 s ARG 41 N -2.44 3.43 0.41 12.44 1.81 -1.26 -4.46 118.95 128.88 1pu3 s ARG 41 Ca 0.04 1.32 0.08 0.00 -1.72 0.00 0.00 55.73 55.45 1pu3 s ARG 41 Cb -0.01 -2.04 0.87 0.00 -0.45 0.00 0.00 34.95 33.32 1pu3 s ARG 41 CO -0.05 -0.73 2.02 -1.00 -0.68 0.00 0.00 175.30 174.86 1pu3 h PRO 42 N 0.85 0.40 0.13 3.54 0.13 -1.97 -2.84 132.00 132.24 1pu3 h PRO 42 Ca -0.48 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.60 1pu3 h PRO 42 Cb 1.23 -0.08 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1pu3 h PRO 42 CO 0.58 0.33 -0.06 0.93 -0.23 0.00 0.00 178.00 179.55 1pu3 h GLU 43 N 0.41 -0.16 -0.60 0.86 5.08 -1.97 0.38 114.58 118.56 1pu3 h GLU 43 Ca 0.10 0.01 0.18 0.00 -1.00 0.00 0.00 59.36 58.65 1pu3 h GLU 43 Cb 0.08 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.34 1pu3 h GLU 43 CO -0.01 0.25 0.48 -1.35 -1.00 0.00 0.00 179.01 177.37 1pu3 h PRO 44 N -0.64 0.00 0.04 2.33 0.11 -1.94 0.60 132.00 132.51 1pu3 h PRO 44 Ca -0.02 0.00 -0.29 0.00 0.11 0.00 0.00 66.00 65.80 1pu3 h PRO 44 Cb 0.49 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.57 1pu3 h PRO 44 CO 0.03 0.00 -1.59 0.28 -0.21 0.00 0.00 178.00 176.51 1pu3 h VAL 45 N 0.00 1.03 0.00 3.15 2.07 -1.25 -3.16 116.25 118.10 1pu3 h VAL 45 Ca 0.29 -2.80 -0.08 0.00 0.82 0.00 0.00 66.70 64.94 1pu3 h VAL 45 Cb 1.24 2.58 -0.01 0.00 -1.52 0.00 0.00 31.29 33.57 1pu3 h VAL 45 CO -0.00 0.69 -0.36 0.50 0.02 0.00 0.00 177.57 178.42 1pu3 h LYS 46 N 0.02 0.00 0.00 1.57 3.64 0.73 -2.52 116.57 120.02 1pu3 h LYS 46 Ca -0.25 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.12 1pu3 h LYS 46 Cb 1.98 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.80 1pu3 h LYS 46 CO 0.11 0.36 -0.07 0.00 -2.27 0.00 0.00 179.45 177.58 1pu3 h ALA 47 N 1.64 1.25 -0.28 5.00 0.00 0.19 -0.30 119.26 126.77 1pu3 h ALA 47 Ca -0.00 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 1pu3 h ALA 47 Cb 0.76 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1pu3 h ALA 47 CO 0.05 0.09 -0.14 0.82 0.00 0.00 0.00 179.25 180.07 1pu3 h ILE 48 N 0.00 1.23 -0.71 0.00 2.04 -1.46 -2.49 117.51 116.12 1pu3 h ILE 48 Ca -0.00 -1.02 0.00 0.00 1.00 0.00 0.00 64.86 64.84 1pu3 h ILE 48 Cb 0.25 1.17 0.00 0.00 -0.74 0.00 0.00 36.82 37.50 1pu3 h ILE 48 CO 0.01 0.33 0.00 0.00 0.00 0.00 0.00 178.15 178.49 1pu3 s LYS 50 N -1.05 3.45 0.00 0.00 2.20 -0.57 -1.13 119.74 122.64 1pu3 s LYS 50 Ca 0.49 2.21 0.00 0.00 -0.36 0.00 0.00 55.97 58.31 1pu3 s LYS 50 Cb 0.26 -4.31 0.00 0.00 -1.51 0.00 0.00 37.83 32.27 1pu3 s LYS 50 CO 0.34 -1.74 0.00 0.41 -0.36 0.00 0.00 175.35 174.00 1pu3 n GLY 51 N 5.37 0.56 3.27 5.54 0.00 -1.26 -5.03 105.19 113.64 1pu3 n GLY 51 Ca 0.27 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.27 5.03 -0.09 -0.61 -1.09 -0.29 -4.88 121.20 117.00 1pu3 s ILE 52 Ca 0.00 -2.27 -0.20 0.00 -2.23 0.00 0.00 60.65 55.95 1pu3 s ILE 52 Cb 0.00 -4.18 -0.28 0.00 -1.58 0.00 0.00 42.46 36.42 1pu3 s ILE 52 CO 0.00 -0.94 0.70 0.40 -1.23 0.00 0.00 174.94 173.87 1pu3 h ILE 53 N 5.27 1.31 -3.63 2.92 5.03 -1.87 0.44 117.51 126.97 1pu3 h ILE 53 Ca -0.04 -2.44 -0.51 0.00 -0.12 0.00 0.00 64.86 61.75 1pu3 h ILE 53 Cb 1.04 2.96 -0.00 0.00 -3.03 0.00 0.00 36.82 37.79 1pu3 h ILE 53 CO 0.82 0.67 0.43 0.00 -0.68 0.00 0.00 178.15 179.39 1pu3 s ALA 54 N -2.42 3.35 -0.36 1.87 0.00 -1.26 -0.29 121.76 122.65 1pu3 s ALA 54 Ca -0.18 0.75 -0.35 0.00 0.00 0.00 0.00 51.96 52.18 1pu3 s ALA 54 Cb 0.02 -3.31 -0.11 0.00 0.00 0.00 0.00 23.12 19.72 1pu3 s ALA 54 CO 0.77 -0.09 2.21 0.45 0.00 0.00 0.00 175.76 179.10 1pu3 n SER 55 N 2.11 2.15 -3.69 0.00 2.88 -1.24 -4.55 113.62 111.28 1pu3 n SER 55 Ca 0.01 0.38 -0.16 0.00 -1.33 0.00 0.00 58.87 57.76 1pu3 n SER 55 Cb 0.47 -1.28 -0.16 0.00 -0.75 0.00 0.00 64.21 62.49 1pu3 n SER 55 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1pu3 s LYS 56 N 6.32 0.02 -0.18 -1.46 2.20 0.73 -4.94 119.74 122.42 1pu3 s LYS 56 Ca 1.09 0.46 -0.29 0.00 -0.36 0.00 0.00 55.97 56.88 1pu3 s LYS 56 Cb -0.83 -0.29 -0.02 0.00 -1.51 0.00 0.00 37.83 35.18 1pu3 s LYS 56 CO 0.48 -0.27 1.48 -0.80 -0.36 0.00 0.00 175.35 175.88 1pu3 s ASN 57 N 1.93 6.64 -0.07 1.43 0.01 -1.26 -0.13 114.94 123.49 1pu3 s ASN 57 Ca -0.00 1.70 0.05 0.00 -0.71 0.00 0.00 52.86 53.90 1pu3 s ASN 57 Cb -0.12 -2.54 -0.01 0.00 0.41 0.00 0.00 41.25 39.00 1pu3 s ASN 57 CO -0.05 -1.02 -0.24 0.68 -1.51 0.00 0.00 177.10 174.95 1pu3 s VAL 58 N 4.36 2.01 -0.09 1.60 -7.23 0.00 -4.95 120.40 116.11 1pu3 s VAL 58 Ca 0.65 -1.03 -0.13 0.00 -1.81 0.00 0.00 61.98 59.66 1pu3 s VAL 58 Cb -0.24 -1.72 -0.05 0.00 0.56 0.00 0.00 36.38 34.93 1pu3 s VAL 58 CO 0.24 0.56 0.31 -0.22 -0.31 0.00 0.00 175.10 175.68 1pu3 s LEU 59 N 0.01 4.37 0.68 1.32 1.98 -1.26 -0.84 118.68 124.93 1pu3 s LEU 59 Ca -0.08 0.69 -0.15 0.00 -2.89 0.00 0.00 54.13 51.70 1pu3 s LEU 59 Cb -0.15 -2.40 0.01 0.00 0.66 0.00 0.00 46.19 44.30 1pu3 s LEU 59 CO 0.05 0.25 1.12 0.42 -1.89 0.00 0.00 176.35 176.30 1pu3 s THR 60 N -0.45 3.11 -0.47 3.68 -4.23 -0.95 -4.94 115.64 111.40 1pu3 s THR 60 Ca 0.19 0.51 0.24 0.00 -1.18 0.00 0.00 61.69 61.45 1pu3 s THR 60 Cb -0.14 -3.03 0.26 0.00 1.34 0.00 0.00 72.50 70.92 1pu3 s THR 60 CO 0.08 -0.33 1.53 0.71 -0.54 0.00 0.00 174.62 176.07 1pu3 h THR 61 N -0.08 0.00 -4.45 3.99 1.35 -1.97 -3.45 112.91 108.30 1pu3 h THR 61 Ca -0.47 -0.88 -0.20 0.00 -0.55 0.00 0.00 66.41 64.32 1pu3 h THR 61 Cb 1.25 1.77 -0.15 0.00 -1.73 0.00 0.00 68.15 69.29 1pu3 h THR 61 CO 0.53 0.00 -0.62 -0.94 -0.25 0.00 0.00 175.52 174.24 1pu3 s SER 62 N -5.65 0.24 0.06 5.36 1.04 -1.26 -5.10 113.70 108.39 1pu3 s SER 62 Ca 0.06 -1.26 -0.24 0.00 0.48 0.00 0.00 55.95 55.00 1pu3 s SER 62 Cb 0.08 0.33 -0.06 0.00 0.10 0.00 0.00 66.02 66.47 1pu3 s SER 62 CO 0.68 -0.78 0.72 -1.61 0.98 0.00 0.00 173.24 173.24 1pu3 s GLU 63 N -4.08 4.46 0.34 4.02 8.01 -1.26 -4.08 118.70 126.10 1pu3 s GLU 63 Ca 0.29 1.00 0.08 0.00 0.01 0.00 0.00 54.97 56.35 1pu3 s GLU 63 Cb 0.07 -3.33 -0.03 0.00 -4.31 0.00 0.00 34.13 26.53 1pu3 s GLU 63 CO 0.05 0.37 0.26 -0.06 0.01 0.00 0.00 175.26 175.89 1pu3 s PHE 64 N -0.34 2.85 -0.75 1.61 0.40 0.47 -4.73 117.98 117.49 1pu3 s PHE 64 Ca 0.36 -0.33 -0.25 0.00 -0.60 0.00 0.00 56.93 56.11 1pu3 s PHE 64 Cb -0.20 -1.77 0.04 0.00 0.51 0.00 0.00 43.02 41.60 1pu3 s PHE 64 CO 0.22 0.21 1.22 0.71 0.70 0.00 0.00 175.22 178.28 1pu3 s TYR 65 N -2.34 2.41 0.02 0.36 2.02 -1.26 -2.08 117.35 116.47 1pu3 s TYR 65 Ca 0.40 -0.27 -0.02 0.00 -0.37 0.00 0.00 57.07 56.82 1pu3 s TYR 65 Cb -0.05 -4.55 -0.04 0.00 -0.40 0.00 0.00 41.96 36.92 1pu3 s TYR 65 CO 0.26 -1.95 0.19 -0.51 -1.57 0.00 0.00 175.55 171.96 1pu3 s LEU 66 N 5.21 4.35 -0.21 -1.29 1.43 -0.19 0.26 118.68 128.24 1pu3 s LEU 66 Ca 0.33 0.31 -0.01 0.00 -1.03 0.00 0.00 54.13 53.73 1pu3 s LEU 66 Cb -0.09 -2.73 0.06 0.00 0.03 0.00 0.00 46.19 43.46 1pu3 s LEU 66 CO 0.11 0.23 -0.01 -0.44 0.23 0.00 0.00 176.35 176.47 1pu3 s SER 67 N -2.14 3.40 -0.34 2.29 0.01 0.40 -1.44 113.70 115.87 1pu3 s SER 67 Ca 0.30 -1.01 -0.15 0.00 1.31 0.00 0.00 55.95 56.40 1pu3 s SER 67 Cb -0.13 -0.91 -0.01 0.00 0.21 0.00 0.00 66.02 65.18 1pu3 s SER 67 CO 0.22 -0.27 0.36 -0.62 0.41 0.00 0.00 173.24 173.35 1pu3 s ASP 68 N 1.61 6.18 -0.25 2.44 2.15 0.14 -0.05 116.67 128.89 1pu3 s ASP 68 Ca -0.04 -0.21 -0.19 0.00 0.43 0.00 0.00 52.55 52.54 1pu3 s ASP 68 Cb -0.18 -2.20 -0.02 0.00 -0.30 0.00 0.00 42.92 40.22 1pu3 s ASP 68 CO -0.07 -0.33 0.58 0.00 -0.17 0.00 0.00 175.17 175.18 1pu3 s ASN 70 N 1.46 1.15 0.39 0.00 2.20 -1.01 0.21 114.94 119.35 1pu3 s ASN 70 Ca 0.24 -0.59 -0.25 0.00 -0.94 0.00 0.00 52.86 51.32 1pu3 s ASN 70 Cb -0.16 0.01 -0.09 0.00 -2.00 0.00 0.00 41.25 39.01 1pu3 s ASN 70 CO 0.09 -0.17 1.06 0.54 -2.94 0.00 0.00 177.10 175.68 1pu3 s VAL 71 N -1.44 3.65 0.00 3.54 0.11 -0.30 -1.25 120.40 124.71 1pu3 s VAL 71 Ca -0.06 1.31 0.00 0.00 -2.93 0.00 0.00 61.98 60.30 1pu3 s VAL 71 Cb -0.09 -3.70 0.00 0.00 -1.53 0.00 0.00 36.38 31.06 1pu3 s VAL 71 CO 0.01 0.05 0.00 0.35 -3.33 0.00 0.00 175.10 172.18 1pu3 n THR 72 N 0.07 0.00 0.11 5.04 -2.24 -0.72 -4.86 114.28 111.68 1pu3 n THR 72 Ca 0.04 0.00 0.04 0.00 -2.27 0.00 0.00 64.05 61.87 1pu3 n THR 72 Cb 0.49 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.72 1pu3 n THR 72 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1pu3 h SER 73 N 0.00 0.00 -3.46 3.42 4.64 -1.97 -3.45 113.55 112.72 1pu3 h SER 73 Ca 0.00 0.00 -0.66 0.00 -0.47 0.00 0.00 61.79 60.66 1pu3 h SER 73 Cb 0.00 0.00 -0.21 0.00 -0.31 0.00 0.00 62.40 61.88 1pu3 h SER 73 CO 0.00 0.37 -0.69 -0.60 -0.87 0.00 0.00 176.83 175.04 1pu3 s ARG 74 N -3.05 3.22 0.29 4.77 3.52 -1.26 -5.08 118.95 121.35 1pu3 s ARG 74 Ca 0.01 -0.55 -0.30 0.00 -0.13 0.00 0.00 55.73 54.76 1pu3 s ARG 74 Cb 0.08 -2.73 -0.11 0.00 -1.56 0.00 0.00 34.95 30.63 1pu3 s ARG 74 CO 0.77 0.43 1.54 -1.25 -0.81 0.00 0.00 175.30 175.97 1pu3 s PRO 75 N -0.17 4.16 0.00 5.12 0.04 -1.26 -2.16 135.00 140.72 1pu3 s PRO 75 Ca 0.02 2.50 0.00 0.00 0.04 0.00 0.00 61.00 63.57 1pu3 s PRO 75 Cb -0.13 -3.04 0.00 0.00 0.04 0.00 0.00 34.50 31.37 1pu3 s PRO 75 CO 0.03 -0.56 0.00 0.00 0.04 0.00 0.00 177.00 176.51 1pu3 s LYS 77 N -0.81 3.65 0.12 0.00 -0.14 -0.92 -4.65 119.74 116.99 1pu3 s LYS 77 Ca 0.00 -0.48 0.09 0.00 -1.36 0.00 0.00 55.97 54.22 1pu3 s LYS 77 Cb 0.00 -3.30 -0.04 0.00 -1.68 0.00 0.00 37.83 32.81 1pu3 s LYS 77 CO 0.00 -0.17 -0.22 0.71 -0.76 0.00 0.00 175.35 174.91 1pu3 s TYR 78 N 1.56 1.89 0.03 3.18 2.02 -1.26 -1.75 117.35 123.02 1pu3 s TYR 78 Ca 0.06 -0.42 0.03 0.00 -0.37 0.00 0.00 57.07 56.37 1pu3 s TYR 78 Cb -0.15 -1.02 -0.04 0.00 -0.40 0.00 0.00 41.96 40.35 1pu3 s TYR 78 CO 0.03 0.25 -0.00 0.21 -1.57 0.00 0.00 175.55 174.47 1pu3 s LYS 79 N -2.05 2.70 0.13 -0.62 2.20 -0.38 -4.55 119.74 117.17 1pu3 s LYS 79 Ca 0.09 -0.69 -0.20 0.00 -0.36 0.00 0.00 55.97 54.81 1pu3 s LYS 79 Cb -0.09 -2.62 -0.07 0.00 -1.51 0.00 0.00 37.83 33.53 1pu3 s LYS 79 CO 0.05 0.59 0.64 -1.17 -0.36 0.00 0.00 175.35 175.10 1pu3 s LEU 80 N -1.81 4.49 -0.28 5.43 1.98 -1.26 -2.39 118.68 124.84 1pu3 s LEU 80 Ca 0.22 1.35 -0.00 0.00 -2.89 0.00 0.00 54.13 52.81 1pu3 s LEU 80 Cb -0.12 -3.13 0.08 0.00 0.66 0.00 0.00 46.19 43.68 1pu3 s LEU 80 CO 0.13 0.20 0.04 -0.75 -1.89 0.00 0.00 176.35 174.09 1pu3 s LYS 81 N -1.35 1.01 -0.17 1.98 2.20 -0.28 -4.94 119.74 118.20 1pu3 s LYS 81 Ca 0.34 -1.04 -0.25 0.00 -0.36 0.00 0.00 55.97 54.66 1pu3 s LYS 81 Cb -0.19 -2.30 -0.02 0.00 -1.51 0.00 0.00 37.83 33.81 1pu3 s LYS 81 CO 0.21 -0.83 0.82 0.15 -0.36 0.00 0.00 175.35 175.34 1pu3 s LYS 82 N 1.52 4.30 -0.10 4.03 1.02 -1.26 0.23 119.74 129.48 1pu3 s LYS 82 Ca 0.04 0.99 -0.06 0.00 0.02 0.00 0.00 55.97 56.97 1pu3 s LYS 82 Cb -0.18 -3.57 0.04 0.00 -0.52 0.00 0.00 37.83 33.60 1pu3 s LYS 82 CO -0.16 -0.31 0.24 -1.12 -0.92 0.00 0.00 175.35 173.09 1pu3 s SER 83 N 1.15 -0.26 -0.38 2.83 0.01 -0.52 -5.00 113.70 111.53 1pu3 s SER 83 Ca 0.38 0.51 -0.16 0.00 1.31 0.00 0.00 55.95 57.98 1pu3 s SER 83 Cb -0.17 0.41 0.00 0.00 0.21 0.00 0.00 66.02 66.48 1pu3 s SER 83 CO 0.13 -0.15 0.40 -0.89 0.41 0.00 0.00 173.24 173.14 1pu3 s THR 84 N 1.04 5.13 0.17 1.44 2.01 -1.26 -1.02 115.64 123.14 1pu3 s THR 84 Ca -0.08 -0.13 -0.19 0.00 0.31 0.00 0.00 61.69 61.60 1pu3 s THR 84 Cb -0.09 -3.93 0.05 0.00 0.01 0.00 0.00 72.50 68.54 1pu3 s THR 84 CO -0.07 -0.25 0.53 0.21 -0.69 0.00 0.00 174.62 174.35 1pu3 s ASN 85 N 1.77 -0.37 1.09 3.53 3.84 -0.88 -4.84 114.94 119.07 1pu3 s ASN 85 Ca 0.12 -0.26 -0.17 0.00 0.21 0.00 0.00 52.86 52.76 1pu3 s ASN 85 Cb -0.17 0.57 0.24 0.00 -0.55 0.00 0.00 41.25 41.34 1pu3 s ASN 85 CO 0.13 -0.99 1.15 -0.54 -2.79 0.00 0.00 177.10 174.06 1pu3 s LYS 86 N -3.81 -0.31 -0.18 0.43 1.02 -1.26 -0.40 119.74 115.24 1pu3 s LYS 86 Ca 0.04 0.00 -0.25 0.00 0.02 0.00 0.00 55.97 55.78 1pu3 s LYS 86 Cb -0.01 -1.70 0.06 0.00 -0.52 0.00 0.00 37.83 35.67 1pu3 s LYS 86 CO -0.09 -3.12 0.66 -0.59 -0.92 0.00 0.00 175.35 171.29 1pu3 s PHE 87 N -3.20 -0.68 -0.24 3.18 -0.12 -1.26 0.92 117.98 116.57 1pu3 s PHE 87 Ca 0.70 1.51 -0.15 0.00 -0.05 0.00 0.00 56.93 58.94 1pu3 s PHE 87 Cb -0.11 0.30 -0.04 0.00 -0.63 0.00 0.00 43.02 42.54 1pu3 s PHE 87 CO 0.55 -0.44 0.35 0.00 -0.05 0.00 0.00 175.22 175.64 1pu3 s VAL 89 N 1.65 3.14 -0.56 0.00 -7.23 -0.02 -1.04 120.40 116.34 1pu3 s VAL 89 Ca 0.15 -0.91 -0.28 0.00 -1.81 0.00 0.00 61.98 59.13 1pu3 s VAL 89 Cb -0.15 -2.31 0.03 0.00 0.56 0.00 0.00 36.38 34.51 1pu3 s VAL 89 CO 0.08 0.44 1.17 -0.89 -0.31 0.00 0.00 175.10 175.60 1pu3 s THR 90 N -0.88 4.06 -0.14 5.32 2.01 0.57 -0.82 115.64 125.76 1pu3 s THR 90 Ca 0.14 0.94 -0.18 0.00 0.31 0.00 0.00 61.69 62.90 1pu3 s THR 90 Cb -0.11 -4.70 -0.04 0.00 0.01 0.00 0.00 72.50 67.66 1pu3 s THR 90 CO 0.04 -1.28 0.46 0.00 -0.69 0.00 0.00 174.62 173.16 1pu3 s GLU 92 N 0.81 0.32 -1.50 0.00 2.12 -0.46 -0.19 118.70 119.80 1pu3 s GLU 92 Ca 0.24 0.58 -0.06 0.00 0.36 0.00 0.00 54.97 56.09 1pu3 s GLU 92 Cb -0.15 0.00 0.02 0.00 0.26 0.00 0.00 34.13 34.27 1pu3 s GLU 92 CO 0.09 -0.12 0.65 0.09 -0.54 0.00 0.00 175.26 175.43 1pu3 n ASN 93 N 3.82 -5.69 -0.62 -1.70 3.02 0.60 -1.84 115.26 112.85 1pu3 n ASN 93 Ca -0.21 -0.34 -0.08 0.00 -0.03 0.00 0.00 54.58 53.92 1pu3 n ASN 93 Cb 0.55 -4.60 -0.03 0.00 -0.61 0.00 0.00 39.78 35.09 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 -4.09 -0.86 -3.98 3.52 6.02 0.15 -4.90 117.38 113.24 1pu3 n GLN 94 Ca -0.08 0.72 -0.15 0.00 -0.01 0.00 0.00 57.00 57.48 1pu3 n GLN 94 Cb 0.60 -4.65 -0.15 0.00 1.02 0.00 0.00 30.24 27.06 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 -2.15 0.24 -0.10 -1.58 0.00 -0.77 -4.14 121.76 113.27 1pu3 s ALA 95 Ca 0.00 -0.02 -0.29 0.00 0.00 0.00 0.00 51.96 51.65 1pu3 s ALA 95 Cb 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 23.12 22.92 1pu3 s ALA 95 CO 0.00 0.02 2.10 -2.30 0.00 0.00 0.00 175.76 175.58 1pu3 n PRO 96 N 3.36 2.39 -0.03 0.00 -0.02 -1.26 -1.36 135.00 138.08 1pu3 n PRO 96 Ca -0.17 0.78 -0.02 0.00 -2.02 0.00 0.00 63.50 62.08 1pu3 n PRO 96 Cb 0.56 -3.12 -0.06 0.00 -0.02 0.00 0.00 33.50 30.86 1pu3 n PRO 96 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1pu3 n VAL 97 N 6.67 0.38 -4.14 -1.45 0.24 -0.57 -3.62 118.33 115.85 1pu3 n VAL 97 Ca 0.25 -0.29 -0.16 0.00 -2.04 0.00 0.00 64.34 62.10 1pu3 n VAL 97 Cb 0.42 -0.47 -0.12 0.00 -1.47 0.00 0.00 33.84 32.20 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 -2.31 0.98 -0.21 6.34 3.76 -1.18 -4.02 115.29 118.65 1pu3 s HIS 98 Ca -0.04 -0.46 -0.06 0.00 -0.15 0.00 0.00 55.06 54.36 1pu3 s HIS 98 Cb 0.03 -0.56 -0.03 0.00 1.11 0.00 0.00 32.58 33.13 1pu3 s HIS 98 CO 0.33 -0.00 0.02 0.12 -0.85 0.00 0.00 174.74 174.36 1pu3 s PHE 99 N -1.25 3.06 -0.03 1.40 5.36 -1.26 -0.32 117.98 124.94 1pu3 s PHE 99 Ca -0.05 -0.44 -0.02 0.00 -0.96 0.00 0.00 56.93 55.46 1pu3 s PHE 99 Cb -0.10 -2.12 -0.01 0.00 -0.34 0.00 0.00 43.02 40.46 1pu3 s PHE 99 CO 0.01 -0.26 -0.04 0.28 -1.46 0.00 0.00 175.22 173.76 1pu3 h VAL 100 N 5.40 0.00 0.00 3.12 2.07 -1.44 -3.47 116.25 121.93 1pu3 h VAL 100 Ca -0.37 -0.25 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1pu3 h VAL 100 Cb 1.18 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1pu3 h VAL 100 CO 0.61 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.81 1pu3 n GLY 101 N 1.76 0.60 3.90 2.17 0.00 -1.13 -4.98 105.19 107.51 1pu3 n GLY 101 Ca -0.01 -0.80 -0.28 0.00 0.00 0.00 0.00 46.02 44.92 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 4.97 0.00 1.61 -7.23 -1.26 0.34 120.40 116.82 1pu3 s VAL 102 Ca 0.00 0.13 0.00 0.00 -1.81 0.00 0.00 61.98 60.30 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 -0.46 0.00 0.61 -0.31 0.00 0.00 175.10 174.94 1pu3 n GLY 103 N -1.28 1.80 3.31 2.32 0.00 0.26 -4.82 105.19 106.79 1pu3 n GLY 103 Ca -0.01 -0.40 -0.11 0.00 0.00 0.00 0.00 46.02 45.50 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 -4.00 -0.23 0.00 1.61 0.01 -1.26 -4.31 113.70 105.51 1pu3 s SER 104 Ca 0.00 -0.21 0.26 0.00 1.31 0.00 0.00 55.95 57.31 1pu3 s SER 104 Cb 0.00 0.45 0.70 0.00 0.21 0.00 0.00 66.02 67.37 1pu3 s SER 104 CO 0.00 -0.77 1.55 0.00 0.41 0.00 0.00 173.24 174.42