#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 4.34 0.15 2.12 -0.21 -1.26 -5.02 119.66 119.78 1pu3 s GLN 2 Ca 0.00 0.91 0.03 0.00 0.02 0.00 0.00 55.36 56.33 1pu3 s GLN 2 Cb 0.00 -3.17 -0.01 0.00 1.00 0.00 0.00 33.01 30.83 1pu3 s GLN 2 CO 0.00 0.56 0.12 -0.40 -2.12 0.00 0.00 175.29 173.46 1pu3 n ASP 3 N 1.46 -0.31 -0.26 5.90 5.68 -1.26 -4.92 116.55 122.83 1pu3 n ASP 3 Ca -0.07 -1.96 -0.01 0.00 -0.50 0.00 0.00 54.79 52.25 1pu3 n ASP 3 Cb 0.50 0.73 0.20 0.00 -1.14 0.00 0.00 41.12 41.41 1pu3 n ASP 3 CO 0.00 0.00 0.00 -0.25 -1.33 0.00 0.00 177.20 175.62 1pu3 h TRP 4 N 1.47 1.05 -0.64 2.11 -0.00 -1.88 0.21 115.95 118.27 1pu3 h TRP 4 Ca -0.10 0.01 -0.06 0.00 -0.00 0.00 0.00 58.89 58.75 1pu3 h TRP 4 Cb 0.53 -0.35 -0.03 0.00 -0.00 0.00 0.00 29.16 29.31 1pu3 h TRP 4 CO 0.00 0.67 0.18 -0.07 -0.00 0.00 0.00 178.44 179.22 1pu3 h LEU 5 N 1.12 0.95 -0.21 0.65 -0.00 -1.97 0.62 115.31 116.46 1pu3 h LEU 5 Ca 0.30 -0.22 -0.21 0.00 -0.00 0.00 0.00 57.88 57.74 1pu3 h LEU 5 Cb -0.10 -0.25 0.01 0.00 -0.00 0.00 0.00 40.66 40.32 1pu3 h LEU 5 CO -0.06 0.92 -0.71 0.74 -0.00 0.00 0.00 178.44 179.33 1pu3 h THR 6 N 0.93 1.28 -0.54 0.22 2.02 -1.83 -3.19 112.91 111.79 1pu3 h THR 6 Ca 0.20 -1.90 -0.00 0.00 0.77 0.00 0.00 66.41 65.48 1pu3 h THR 6 Cb 0.33 1.88 -0.03 0.00 -1.74 0.00 0.00 68.15 68.59 1pu3 h THR 6 CO -0.00 0.61 0.33 0.15 0.37 0.00 0.00 175.52 176.98 1pu3 h PHE 7 N 0.58 0.71 0.14 3.16 3.04 -0.31 -3.11 116.94 121.14 1pu3 h PHE 7 Ca -0.03 0.00 0.01 0.00 3.98 0.00 0.00 57.97 61.93 1pu3 h PHE 7 Cb 1.33 -0.23 -0.05 0.00 2.56 0.00 0.00 35.95 39.56 1pu3 h PHE 7 CO 0.08 0.48 -0.52 1.96 -2.02 0.00 0.00 178.31 178.29 1pu3 h GLN 8 N 0.73 -0.73 -1.01 1.11 4.20 -0.89 -0.54 115.11 117.98 1pu3 h GLN 8 Ca 0.20 0.05 0.23 0.00 0.06 0.00 0.00 58.65 59.19 1pu3 h GLN 8 Cb -0.03 0.17 -0.11 0.00 0.30 0.00 0.00 27.48 27.81 1pu3 h GLN 8 CO -0.04 -0.49 0.62 0.87 -0.67 0.00 0.00 178.83 179.13 1pu3 h LYS 9 N -0.76 0.56 0.00 1.46 1.57 -1.53 0.54 116.57 118.40 1pu3 h LYS 9 Ca -0.01 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1pu3 h LYS 9 Cb 0.76 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.95 1pu3 h LYS 9 CO -0.28 0.37 -1.04 1.63 -0.57 0.00 0.00 179.45 179.56 1pu3 n LYS 10 N -4.75 0.49 0.00 3.15 5.02 -0.92 -4.49 118.16 116.66 1pu3 n LYS 10 Ca 0.25 0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.60 1pu3 n LYS 10 Cb 0.73 -1.72 0.00 0.00 -0.02 0.00 0.00 35.03 34.02 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 -2.38 0.00 -3.39 2.13 8.25 -0.26 -4.70 115.22 114.87 1pu3 n HIS 11 Ca 0.01 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.02 1pu3 n HIS 11 Cb 0.51 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.54 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 -0.57 5.21 0.15 1.59 -1.09 0.18 0.33 121.20 127.00 1pu3 s ILE 12 Ca 0.00 -1.11 0.10 0.00 -2.23 0.00 0.00 60.65 57.41 1pu3 s ILE 12 Cb 0.00 -4.13 -0.04 0.00 -1.58 0.00 0.00 42.46 36.71 1pu3 s ILE 12 CO 0.00 -0.60 -0.19 0.28 -1.23 0.00 0.00 174.94 173.20 1pu3 s THR 13 N 1.63 2.71 -0.51 2.92 -1.32 -0.76 -4.75 115.64 115.57 1pu3 s THR 13 Ca 0.04 -1.72 0.15 0.00 -1.21 0.00 0.00 61.69 58.95 1pu3 s THR 13 Cb -0.25 -2.28 0.50 0.00 -1.51 0.00 0.00 72.50 68.97 1pu3 s THR 13 CO 0.06 -0.01 1.41 -0.46 -2.21 0.00 0.00 174.62 173.42 1pu3 n ASN 14 N 0.50 3.80 -3.89 8.08 6.94 -1.26 -2.99 115.26 126.44 1pu3 n ASN 14 Ca -0.14 -2.64 -0.12 0.00 -0.02 0.00 0.00 54.58 51.66 1pu3 n ASN 14 Cb 0.54 -0.46 -0.14 0.00 -2.36 0.00 0.00 39.78 37.36 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 -2.17 0.04 0.14 5.53 -1.32 -1.26 -5.02 115.64 111.58 1pu3 s THR 15 Ca 0.38 -0.13 -0.08 0.00 -1.21 0.00 0.00 61.69 60.65 1pu3 s THR 15 Cb 0.28 -0.06 -0.11 0.00 -1.51 0.00 0.00 72.50 71.10 1pu3 s THR 15 CO 0.13 -0.06 1.40 0.03 -2.21 0.00 0.00 174.62 173.91 1pu3 h ARG 16 N 5.95 0.69 -3.25 7.08 2.47 -1.97 -3.33 114.38 122.01 1pu3 h ARG 16 Ca -0.25 -0.50 -0.79 0.00 -1.26 0.00 0.00 59.98 57.18 1pu3 h ARG 16 Cb 1.21 0.09 -0.23 0.00 -1.65 0.00 0.00 29.97 29.38 1pu3 h ARG 16 CO 0.50 1.12 1.18 -0.25 0.56 0.00 0.00 179.97 183.08 1pu3 n ASP 17 N -3.93 5.87 -4.73 7.04 9.92 -1.26 -4.81 116.55 124.65 1pu3 n ASP 17 Ca -0.05 -3.26 -0.42 0.00 -0.53 0.00 0.00 54.79 50.53 1pu3 n ASP 17 Cb 0.68 -1.36 -0.03 0.00 -0.64 0.00 0.00 41.12 39.77 1pu3 n ASP 17 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1pu3 s VAL 18 N -1.44 3.42 -1.23 2.53 0.11 -1.25 -4.92 120.40 117.61 1pu3 s VAL 18 Ca 0.34 1.09 -0.19 0.00 -2.93 0.00 0.00 61.98 60.29 1pu3 s VAL 18 Cb 0.05 -3.69 0.06 0.00 -1.53 0.00 0.00 36.38 31.27 1pu3 s VAL 18 CO 0.05 0.12 1.67 -0.62 -3.33 0.00 0.00 175.10 172.99 1pu3 s ASP 19 N 0.70 6.75 0.22 3.54 2.15 -1.26 -4.82 116.67 123.96 1pu3 s ASP 19 Ca 0.59 -2.19 -0.08 0.00 0.43 0.00 0.00 52.55 51.30 1pu3 s ASP 19 Cb -0.35 -2.58 0.35 0.00 -0.30 0.00 0.00 42.92 40.04 1pu3 s ASP 19 CO 0.34 -1.26 1.71 0.00 -0.17 0.00 0.00 175.17 175.79 1pu3 h ASP 21 N 0.31 0.66 0.07 0.00 3.32 -1.87 0.42 116.42 119.32 1pu3 h ASP 21 Ca 0.35 0.02 -0.30 0.00 0.02 0.00 0.00 57.03 57.13 1pu3 h ASP 21 Cb 0.52 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 1pu3 h ASP 21 CO -0.41 0.37 -1.60 -1.13 -1.72 0.00 0.00 179.24 174.75 1pu3 h ASN 22 N 0.72 0.22 -0.09 6.45 -1.24 -1.69 -3.30 115.58 116.65 1pu3 h ASN 22 Ca 0.39 -0.74 -0.00 0.00 0.71 0.00 0.00 56.30 56.66 1pu3 h ASN 22 Cb 0.54 -0.07 -0.00 0.00 0.73 0.00 0.00 38.32 39.51 1pu3 h ASN 22 CO -0.16 1.67 0.06 0.40 -1.29 0.00 0.00 177.43 178.11 1pu3 h ILE 23 N -0.46 1.05 -0.00 2.57 1.08 -0.32 -3.04 117.51 118.39 1pu3 h ILE 23 Ca -0.38 -0.13 0.00 0.00 -0.39 0.00 0.00 64.86 63.97 1pu3 h ILE 23 Cb 1.67 0.96 0.00 0.00 -3.07 0.00 0.00 36.82 36.38 1pu3 h ILE 23 CO -0.05 0.04 -0.04 0.18 -0.69 0.00 0.00 178.15 177.59 1pu3 n LEU 24 N -5.00 0.14 -0.71 1.44 4.77 0.15 -2.55 117.00 115.23 1pu3 n LEU 24 Ca -0.05 0.18 0.12 0.00 -0.03 0.00 0.00 56.01 56.23 1pu3 n LEU 24 Cb 0.05 -0.24 0.34 0.00 -2.33 0.00 0.00 43.42 41.24 1pu3 n LEU 24 CO 0.34 0.03 0.76 -1.54 -1.33 0.00 0.00 177.39 175.64 1pu3 n SER 25 N -1.17 2.17 -4.63 -1.43 3.41 -1.15 -0.74 113.62 110.07 1pu3 n SER 25 Ca 0.15 -1.76 -0.29 0.00 -0.26 0.00 0.00 58.87 56.71 1pu3 n SER 25 Cb 0.24 -0.09 0.14 0.00 -0.26 0.00 0.00 64.21 64.24 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 -1.81 1.96 -0.87 6.66 -4.23 -1.06 -4.71 115.64 111.58 1pu3 s THR 26 Ca 0.34 0.00 0.20 0.00 -1.18 0.00 0.00 61.69 61.05 1pu3 s THR 26 Cb 0.20 -2.81 0.18 0.00 1.34 0.00 0.00 72.50 71.40 1pu3 s THR 26 CO 0.30 0.00 1.61 -3.20 -0.54 0.00 0.00 174.62 172.79 1pu3 n ASN 27 N -3.77 0.20 0.03 3.99 4.05 -1.26 0.20 115.26 118.70 1pu3 n ASN 27 Ca 0.09 0.54 0.14 0.00 0.45 0.00 0.00 54.58 55.79 1pu3 n ASN 27 Cb 0.60 -0.59 0.52 0.00 1.23 0.00 0.00 39.78 41.54 1pu3 n ASN 27 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 177.26 174.10 1pu3 n LEU 28 N -1.71 0.26 0.00 1.20 7.94 -1.26 -4.19 117.00 119.24 1pu3 n LEU 28 Ca 0.04 0.47 0.00 0.00 -1.11 0.00 0.00 56.01 55.41 1pu3 n LEU 28 Cb 0.23 -0.43 0.00 0.00 0.53 0.00 0.00 43.42 43.75 1pu3 n LEU 28 CO 0.18 -0.03 -0.10 0.49 -1.11 0.00 0.00 177.39 176.82 1pu3 n PHE 29 N -1.70 0.00 -4.21 1.96 3.72 -0.97 -5.00 117.46 111.25 1pu3 n PHE 29 Ca 0.06 0.00 -0.30 0.00 -0.05 0.00 0.00 57.45 57.16 1pu3 n PHE 29 Cb 0.36 0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.84 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 -0.81 -1.41 -3.38 1.38 1.44 0.13 -2.52 115.22 110.06 1pu3 n HIS 30 Ca 0.00 0.67 -0.14 0.00 -2.01 0.00 0.00 57.72 56.25 1pu3 n HIS 30 Cb 0.10 -3.05 0.02 0.00 0.12 0.00 0.00 29.99 27.17 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 -4.19 0.31 0.03 0.00 -2.85 -1.05 -4.83 119.74 107.17 1pu3 s LYS 32 Ca 0.14 -0.25 -0.25 0.00 -1.00 0.00 0.00 55.97 54.60 1pu3 s LYS 32 Cb -0.04 -1.79 -0.17 0.00 -2.06 0.00 0.00 37.83 33.77 1pu3 s LYS 32 CO 0.81 -2.66 1.42 -0.44 0.10 0.00 0.00 175.35 174.58 1pu3 h ASP 33 N -1.82 -0.20 -5.07 0.03 5.19 -1.94 -3.44 116.42 109.16 1pu3 h ASP 33 Ca -0.45 -0.19 -0.04 0.00 -0.62 0.00 0.00 57.03 55.73 1pu3 h ASP 33 Cb 1.26 0.05 -0.12 0.00 0.18 0.00 0.00 39.33 40.70 1pu3 h ASP 33 CO 0.40 0.08 -0.01 -1.59 -3.12 0.00 0.00 179.24 174.99 1pu3 s LYS 34 N -5.12 1.18 -0.21 3.56 0.00 -1.26 -0.84 119.74 117.06 1pu3 s LYS 34 Ca -0.15 -0.73 -0.05 0.00 0.00 0.00 0.00 55.97 55.04 1pu3 s LYS 34 Cb 0.03 0.50 0.10 0.00 0.00 0.00 0.00 37.83 38.46 1pu3 s LYS 34 CO 0.62 -0.48 0.38 1.21 0.00 0.00 0.00 175.35 177.08 1pu3 s ASN 35 N -2.82 0.00 -0.36 0.03 2.47 0.13 -4.98 114.94 109.41 1pu3 s ASN 35 Ca 0.05 0.67 -0.22 0.00 0.42 0.00 0.00 52.86 53.78 1pu3 s ASN 35 Cb 0.01 1.18 0.01 0.00 -1.45 0.00 0.00 41.25 41.00 1pu3 s ASN 35 CO -0.09 -0.26 0.71 -0.89 -3.72 0.00 0.00 177.10 172.85 1pu3 s THR 36 N 2.56 4.81 0.13 -5.21 2.01 -1.26 -0.70 115.64 117.98 1pu3 s THR 36 Ca 0.04 0.72 -0.06 0.00 0.31 0.00 0.00 61.69 62.69 1pu3 s THR 36 Cb -0.13 -4.15 -0.06 0.00 0.01 0.00 0.00 72.50 68.17 1pu3 s THR 36 CO -0.13 -0.38 0.39 -0.36 -0.69 0.00 0.00 174.62 173.45 1pu3 s PHE 37 N 2.91 3.50 -0.25 4.92 0.40 0.12 -4.70 117.98 124.88 1pu3 s PHE 37 Ca 0.28 0.64 -0.05 0.00 -0.60 0.00 0.00 56.93 57.19 1pu3 s PHE 37 Cb -0.14 -2.06 -0.01 0.00 0.51 0.00 0.00 43.02 41.32 1pu3 s PHE 37 CO 0.16 0.45 0.02 0.42 0.70 0.00 0.00 175.22 176.96 1pu3 s ILE 38 N -1.60 3.78 -1.04 0.64 1.01 0.15 -0.46 121.20 123.68 1pu3 s ILE 38 Ca 0.39 -0.44 -0.23 0.00 0.00 0.00 0.00 60.65 60.37 1pu3 s ILE 38 Cb -0.12 -2.79 0.05 0.00 0.01 0.00 0.00 42.46 39.60 1pu3 s ILE 38 CO 0.22 0.32 1.50 -0.47 0.00 0.00 0.00 174.94 176.52 1pu3 s TYR 39 N 1.52 2.50 -0.25 3.97 5.04 0.14 -1.82 117.35 128.46 1pu3 s TYR 39 Ca 0.05 -0.81 -0.29 0.00 -2.44 0.00 0.00 57.07 53.58 1pu3 s TYR 39 Cb -0.15 -4.66 0.17 0.00 0.35 0.00 0.00 41.96 37.66 1pu3 s TYR 39 CO 0.00 -1.91 1.24 0.45 -1.34 0.00 0.00 175.55 173.99 1pu3 s SER 40 N 5.11 -0.16 0.85 4.32 0.15 -1.16 -4.30 113.70 118.50 1pu3 s SER 40 Ca 0.48 0.21 -0.11 0.00 0.70 0.00 0.00 55.95 57.23 1pu3 s SER 40 Cb -0.00 0.17 0.11 0.00 -1.71 0.00 0.00 66.02 64.59 1pu3 s SER 40 CO -0.08 -0.13 1.11 -0.13 1.20 0.00 0.00 173.24 175.21 1pu3 s ARG 41 N -0.84 1.56 0.47 5.44 0.52 -1.26 -4.36 118.95 120.49 1pu3 s ARG 41 Ca 0.05 1.24 0.22 0.00 -0.52 0.00 0.00 55.73 56.73 1pu3 s ARG 41 Cb -0.02 -1.81 1.19 0.00 0.52 0.00 0.00 34.95 34.84 1pu3 s ARG 41 CO -0.06 -2.16 1.99 -1.00 0.02 0.00 0.00 175.30 174.09 1pu3 h PRO 42 N -1.51 0.00 0.34 3.54 0.13 -1.96 -3.05 132.00 129.50 1pu3 h PRO 42 Ca -0.45 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1pu3 h PRO 42 CO 0.48 0.19 -0.17 0.93 -0.23 0.00 0.00 178.00 179.20 1pu3 h GLU 43 N 0.00 -0.45 0.00 0.86 5.08 -1.98 0.20 114.58 118.30 1pu3 h GLU 43 Ca -0.00 0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1pu3 h GLU 43 Cb 0.43 0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.78 1pu3 h GLU 43 CO 0.02 -0.13 -0.01 -1.00 -1.00 0.00 0.00 179.01 176.89 1pu3 h PRO 44 N -0.96 0.00 0.09 2.33 0.13 -1.95 0.23 132.00 131.86 1pu3 h PRO 44 Ca -0.05 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.76 1pu3 h PRO 44 Cb 0.52 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.62 1pu3 h PRO 44 CO 0.08 0.01 -1.77 0.28 -0.23 0.00 0.00 178.00 176.37 1pu3 h VAL 45 N 0.00 0.85 -0.04 1.56 2.07 -1.47 -3.22 116.25 116.01 1pu3 h VAL 45 Ca -0.00 -2.58 -0.10 0.00 0.82 0.00 0.00 66.70 64.83 1pu3 h VAL 45 Cb 0.11 2.56 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 1pu3 h VAL 45 CO 0.00 0.76 -0.46 0.50 0.02 0.00 0.00 177.57 178.39 1pu3 h LYS 46 N 0.05 0.08 0.00 1.57 3.64 0.08 -2.44 116.57 119.55 1pu3 h LYS 46 Ca -0.33 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 1pu3 h LYS 46 Cb 2.02 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.85 1pu3 h LYS 46 CO 0.11 0.53 0.00 0.00 -2.27 0.00 0.00 179.45 177.82 1pu3 h ALA 47 N 1.46 1.00 -0.12 5.00 0.00 -0.65 -0.30 119.26 125.66 1pu3 h ALA 47 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1pu3 h ALA 47 Cb 0.85 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1pu3 h ALA 47 CO 0.06 0.00 -0.20 0.82 0.00 0.00 0.00 179.25 179.93 1pu3 h ILE 48 N 0.00 1.20 -0.64 0.00 2.04 -1.44 -2.27 117.51 116.40 1pu3 h ILE 48 Ca 0.00 -0.93 0.00 0.00 1.00 0.00 0.00 64.86 64.93 1pu3 h ILE 48 Cb 0.33 1.34 0.00 0.00 -0.74 0.00 0.00 36.82 37.75 1pu3 h ILE 48 CO 0.00 0.28 0.00 0.00 0.00 0.00 0.00 178.15 178.43 1pu3 s LYS 50 N -1.99 4.14 0.00 0.00 2.20 -0.86 -1.68 119.74 121.55 1pu3 s LYS 50 Ca 0.52 2.59 0.00 0.00 -0.36 0.00 0.00 55.97 58.71 1pu3 s LYS 50 Cb 0.34 -3.78 0.00 0.00 -1.51 0.00 0.00 37.83 32.89 1pu3 s LYS 50 CO 0.23 -0.87 0.00 0.41 -0.36 0.00 0.00 175.35 174.76 1pu3 n GLY 51 N 4.32 0.49 3.06 5.54 0.00 -1.26 -5.01 105.19 112.34 1pu3 n GLY 51 Ca 0.18 -0.53 -0.35 0.00 0.00 0.00 0.00 46.02 45.33 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 3.29 -0.10 -0.61 -1.09 -0.68 -4.93 121.20 115.08 1pu3 s ILE 52 Ca 0.00 -2.84 -0.23 0.00 -2.23 0.00 0.00 60.65 55.35 1pu3 s ILE 52 Cb 0.00 -3.20 -0.28 0.00 -1.58 0.00 0.00 42.46 37.40 1pu3 s ILE 52 CO 0.00 -0.81 0.73 0.40 -1.23 0.00 0.00 174.94 174.04 1pu3 h ILE 53 N 5.61 1.48 -3.88 2.92 5.03 -1.90 0.64 117.51 127.41 1pu3 h ILE 53 Ca -0.05 -2.42 -0.49 0.00 -0.12 0.00 0.00 64.86 61.78 1pu3 h ILE 53 Cb 0.96 3.10 0.02 0.00 -3.03 0.00 0.00 36.82 37.87 1pu3 h ILE 53 CO 0.69 0.64 0.44 0.00 -0.68 0.00 0.00 178.15 179.24 1pu3 s ALA 54 N -2.36 3.25 -0.49 1.87 0.00 -1.26 -0.27 121.76 122.50 1pu3 s ALA 54 Ca -0.18 0.80 -0.32 0.00 0.00 0.00 0.00 51.96 52.26 1pu3 s ALA 54 Cb 0.01 -3.30 -0.12 0.00 0.00 0.00 0.00 23.12 19.71 1pu3 s ALA 54 CO 0.75 -0.18 2.33 -1.13 0.00 0.00 0.00 175.76 177.53 1pu3 n SER 55 N 0.59 1.89 -3.77 0.00 3.41 -1.24 -4.50 113.62 110.00 1pu3 n SER 55 Ca 0.02 0.15 -0.13 0.00 -0.26 0.00 0.00 58.87 58.65 1pu3 n SER 55 Cb 0.47 -1.29 -0.14 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 7.18 0.10 -0.41 4.33 2.20 0.53 -4.96 119.74 128.71 1pu3 s LYS 56 Ca 1.11 0.32 -0.26 0.00 -0.36 0.00 0.00 55.97 56.79 1pu3 s LYS 56 Cb -0.75 -0.12 0.02 0.00 -1.51 0.00 0.00 37.83 35.47 1pu3 s LYS 56 CO 0.43 -0.13 0.92 -0.80 -0.36 0.00 0.00 175.35 175.42 1pu3 s ASN 57 N 0.90 6.60 -0.15 1.43 0.01 -1.26 0.26 114.94 122.73 1pu3 s ASN 57 Ca -0.07 0.39 -0.02 0.00 -0.71 0.00 0.00 52.86 52.44 1pu3 s ASN 57 Cb -0.09 -2.46 -0.02 0.00 0.41 0.00 0.00 41.25 39.09 1pu3 s ASN 57 CO -0.04 -0.94 -0.07 0.68 -1.51 0.00 0.00 177.10 175.22 1pu3 s VAL 58 N 3.59 3.57 -0.08 1.60 -7.23 -0.04 -4.92 120.40 116.90 1pu3 s VAL 58 Ca 0.38 -0.47 -0.14 0.00 -1.81 0.00 0.00 61.98 59.93 1pu3 s VAL 58 Cb -0.11 -2.55 -0.05 0.00 0.56 0.00 0.00 36.38 34.23 1pu3 s VAL 58 CO 0.22 0.50 0.36 -0.22 -0.31 0.00 0.00 175.10 175.65 1pu3 s LEU 59 N 0.41 4.36 0.20 1.32 1.98 -1.26 -0.87 118.68 124.82 1pu3 s LEU 59 Ca -0.06 0.75 -0.30 0.00 -2.89 0.00 0.00 54.13 51.63 1pu3 s LEU 59 Cb -0.15 -2.49 -0.08 0.00 0.66 0.00 0.00 46.19 44.13 1pu3 s LEU 59 CO 0.04 0.21 1.17 0.42 -1.89 0.00 0.00 176.35 176.29 1pu3 s THR 60 N -0.29 3.59 0.34 3.68 -4.23 -0.41 -4.91 115.64 113.40 1pu3 s THR 60 Ca 0.21 1.38 0.19 0.00 -1.18 0.00 0.00 61.69 62.30 1pu3 s THR 60 Cb -0.15 -3.88 0.18 0.00 1.34 0.00 0.00 72.50 69.99 1pu3 s THR 60 CO 0.09 0.24 1.90 0.71 -0.54 0.00 0.00 174.62 177.02 1pu3 h THR 61 N 3.63 0.92 -2.88 3.99 1.35 -1.97 -3.42 112.91 114.53 1pu3 h THR 61 Ca -0.45 -1.03 -0.45 0.00 -0.55 0.00 0.00 66.41 63.93 1pu3 h THR 61 Cb 1.21 1.60 -0.14 0.00 -1.73 0.00 0.00 68.15 69.09 1pu3 h THR 61 CO 0.73 0.26 -0.73 -0.44 -0.25 0.00 0.00 175.52 175.09 1pu3 s SER 62 N -6.55 2.56 0.32 5.36 0.01 -1.26 -5.05 113.70 109.09 1pu3 s SER 62 Ca -0.02 -1.03 -0.26 0.00 1.31 0.00 0.00 55.95 55.94 1pu3 s SER 62 Cb 0.13 -0.13 -0.10 0.00 0.21 0.00 0.00 66.02 66.13 1pu3 s SER 62 CO 0.67 -0.19 0.95 -1.61 0.41 0.00 0.00 173.24 173.47 1pu3 s GLU 63 N -3.65 4.60 0.36 12.44 8.01 -1.26 -4.22 118.70 134.97 1pu3 s GLU 63 Ca 0.23 1.36 0.08 0.00 0.01 0.00 0.00 54.97 56.65 1pu3 s GLU 63 Cb -0.00 -2.85 -0.05 0.00 -4.31 0.00 0.00 34.13 26.91 1pu3 s GLU 63 CO 0.07 0.29 0.07 -0.06 0.01 0.00 0.00 175.26 175.64 1pu3 s PHE 64 N -1.56 2.58 -0.70 1.61 0.40 0.53 -4.76 117.98 116.07 1pu3 s PHE 64 Ca 0.49 -0.48 -0.25 0.00 -0.60 0.00 0.00 56.93 56.08 1pu3 s PHE 64 Cb -0.20 -1.65 0.04 0.00 0.51 0.00 0.00 43.02 41.72 1pu3 s PHE 64 CO 0.25 0.38 1.16 0.71 0.70 0.00 0.00 175.22 178.42 1pu3 s TYR 65 N -2.54 2.44 0.02 0.36 2.02 -1.26 -1.71 117.35 116.67 1pu3 s TYR 65 Ca 0.37 -0.20 -0.01 0.00 -0.37 0.00 0.00 57.07 56.86 1pu3 s TYR 65 Cb 0.01 -4.50 -0.04 0.00 -0.40 0.00 0.00 41.96 37.04 1pu3 s TYR 65 CO 0.21 -1.90 0.13 -0.51 -1.57 0.00 0.00 175.55 171.91 1pu3 s LEU 66 N 5.10 4.11 -0.23 -1.29 1.43 0.53 0.26 118.68 128.60 1pu3 s LEU 66 Ca 0.31 0.21 -0.01 0.00 -1.03 0.00 0.00 54.13 53.61 1pu3 s LEU 66 Cb -0.11 -2.52 0.06 0.00 0.03 0.00 0.00 46.19 43.65 1pu3 s LEU 66 CO 0.14 0.24 -0.01 -0.44 0.23 0.00 0.00 176.35 176.51 1pu3 s SER 67 N -2.02 3.53 -0.33 2.29 0.01 0.39 -1.42 113.70 116.15 1pu3 s SER 67 Ca 0.27 -1.09 -0.11 0.00 1.31 0.00 0.00 55.95 56.34 1pu3 s SER 67 Cb -0.12 -0.96 0.00 0.00 0.21 0.00 0.00 66.02 65.15 1pu3 s SER 67 CO 0.19 -0.27 0.19 -0.62 0.41 0.00 0.00 173.24 173.13 1pu3 s ASP 68 N 1.57 5.70 -0.27 2.44 2.15 0.49 0.14 116.67 128.90 1pu3 s ASP 68 Ca -0.03 -0.63 -0.18 0.00 0.43 0.00 0.00 52.55 52.14 1pu3 s ASP 68 Cb -0.18 -2.04 -0.03 0.00 -0.30 0.00 0.00 42.92 40.38 1pu3 s ASP 68 CO -0.08 -0.26 0.52 0.00 -0.17 0.00 0.00 175.17 175.18 1pu3 s ASN 70 N 1.56 2.85 0.31 0.00 0.01 -1.01 0.19 114.94 118.86 1pu3 s ASN 70 Ca 0.21 -0.52 -0.29 0.00 -0.71 0.00 0.00 52.86 51.55 1pu3 s ASN 70 Cb -0.16 -0.27 -0.10 0.00 0.41 0.00 0.00 41.25 41.13 1pu3 s ASN 70 CO 0.09 0.24 1.33 0.54 -1.51 0.00 0.00 177.10 177.79 1pu3 s VAL 71 N -0.72 2.74 0.00 1.60 0.11 -0.02 -0.51 120.40 123.59 1pu3 s VAL 71 Ca 0.10 0.71 0.00 0.00 -2.93 0.00 0.00 61.98 59.86 1pu3 s VAL 71 Cb -0.09 -3.45 0.00 0.00 -1.53 0.00 0.00 36.38 31.30 1pu3 s VAL 71 CO 0.01 0.16 0.00 0.35 -3.33 0.00 0.00 175.10 172.29 1pu3 n THR 72 N 1.15 0.00 0.13 5.04 -2.24 -0.05 -4.84 114.28 113.47 1pu3 n THR 72 Ca 0.01 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 61.80 1pu3 n THR 72 Cb 0.42 0.00 0.03 0.00 -2.10 0.00 0.00 70.33 68.68 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 -3.19 3.42 4.64 -1.96 -3.43 113.55 113.03 1pu3 h SER 73 Ca 0.00 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.72 1pu3 h SER 73 Cb 0.00 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.00 1pu3 h SER 73 CO 0.00 0.59 -0.35 -0.60 -0.87 0.00 0.00 176.83 175.61 1pu3 s ARG 74 N -2.98 4.12 0.15 4.77 3.52 -1.26 -5.05 118.95 122.21 1pu3 s ARG 74 Ca 0.03 0.07 -0.31 0.00 -0.13 0.00 0.00 55.73 55.39 1pu3 s ARG 74 Cb 0.08 -3.38 -0.09 0.00 -1.56 0.00 0.00 34.95 30.01 1pu3 s ARG 74 CO 0.75 0.36 1.48 -1.25 -0.81 0.00 0.00 175.30 175.83 1pu3 s PRO 75 N 0.12 4.27 -0.79 5.12 0.04 -1.26 -2.27 135.00 140.22 1pu3 s PRO 75 Ca 0.16 2.23 0.00 0.00 0.04 0.00 0.00 61.00 63.43 1pu3 s PRO 75 Cb -0.13 -3.19 0.00 0.00 0.04 0.00 0.00 34.50 31.22 1pu3 s PRO 75 CO 0.04 -0.52 0.00 0.00 0.04 0.00 0.00 177.00 176.57 1pu3 s LYS 77 N -2.38 3.14 0.35 0.00 2.36 -0.96 -4.83 119.74 117.42 1pu3 s LYS 77 Ca 0.00 -0.82 0.09 0.00 -2.55 0.00 0.00 55.97 52.69 1pu3 s LYS 77 Cb 0.00 -2.44 -0.07 0.00 -1.05 0.00 0.00 37.83 34.27 1pu3 s LYS 77 CO 0.00 0.13 -0.07 0.71 1.55 0.00 0.00 175.35 177.66 1pu3 s TYR 78 N 0.50 2.40 -0.08 4.03 2.02 -1.26 -0.87 117.35 124.08 1pu3 s TYR 78 Ca -0.13 -0.54 0.04 0.00 -0.37 0.00 0.00 57.07 56.07 1pu3 s TYR 78 Cb -0.17 -1.43 0.00 0.00 -0.40 0.00 0.00 41.96 39.96 1pu3 s TYR 78 CO 0.05 0.54 -0.22 0.21 -1.57 0.00 0.00 175.55 174.56 1pu3 s LYS 79 N -3.63 2.66 0.27 -0.62 2.20 0.33 -4.81 119.74 116.14 1pu3 s LYS 79 Ca 0.33 -0.79 -0.29 0.00 -0.36 0.00 0.00 55.97 54.86 1pu3 s LYS 79 Cb 0.04 -2.08 -0.09 0.00 -1.51 0.00 0.00 37.83 34.19 1pu3 s LYS 79 CO 0.16 0.19 0.98 -1.17 -0.36 0.00 0.00 175.35 175.15 1pu3 s LEU 80 N 0.29 4.55 -0.29 5.43 2.96 -1.26 -2.40 118.68 127.96 1pu3 s LEU 80 Ca -0.15 2.00 0.00 0.00 -0.22 0.00 0.00 54.13 55.76 1pu3 s LEU 80 Cb -0.17 -3.72 0.09 0.00 0.50 0.00 0.00 46.19 42.89 1pu3 s LEU 80 CO 0.07 0.02 0.05 -0.75 -1.32 0.00 0.00 176.35 174.42 1pu3 s LYS 81 N -1.46 1.05 -0.28 1.98 2.20 -0.46 -4.94 119.74 117.83 1pu3 s LYS 81 Ca 0.44 -1.13 -0.23 0.00 -0.36 0.00 0.00 55.97 54.68 1pu3 s LYS 81 Cb -0.26 -2.36 -0.00 0.00 -1.51 0.00 0.00 37.83 33.70 1pu3 s LYS 81 CO 0.32 -0.85 0.78 0.15 -0.36 0.00 0.00 175.35 175.39 1pu3 s LYS 82 N 1.46 4.06 -0.07 4.03 1.02 -1.26 -0.38 119.74 128.61 1pu3 s LYS 82 Ca 0.05 0.71 -0.12 0.00 0.02 0.00 0.00 55.97 56.63 1pu3 s LYS 82 Cb -0.18 -3.69 0.03 0.00 -0.52 0.00 0.00 37.83 33.47 1pu3 s LYS 82 CO -0.16 -0.58 0.30 -1.12 -0.92 0.00 0.00 175.35 172.86 1pu3 s SER 83 N 1.50 -0.24 -0.36 2.83 0.01 -0.51 -5.03 113.70 111.90 1pu3 s SER 83 Ca 0.32 0.35 -0.12 0.00 1.31 0.00 0.00 55.95 57.81 1pu3 s SER 83 Cb -0.15 0.47 0.00 0.00 0.21 0.00 0.00 66.02 66.56 1pu3 s SER 83 CO 0.10 -0.26 0.22 -0.89 0.41 0.00 0.00 173.24 172.82 1pu3 s THR 84 N -0.54 4.96 0.10 1.44 2.01 -1.26 -0.34 115.64 122.01 1pu3 s THR 84 Ca -0.06 -0.50 -0.17 0.00 0.31 0.00 0.00 61.69 61.27 1pu3 s THR 84 Cb -0.04 -3.64 0.04 0.00 0.01 0.00 0.00 72.50 68.87 1pu3 s THR 84 CO 0.02 -0.10 0.41 0.21 -0.69 0.00 0.00 174.62 174.47 1pu3 s ASN 85 N 1.65 -0.26 1.06 3.53 2.47 -0.70 -4.82 114.94 117.87 1pu3 s ASN 85 Ca 0.05 -0.19 -0.16 0.00 0.42 0.00 0.00 52.86 52.98 1pu3 s ASN 85 Cb -0.18 0.46 0.22 0.00 -1.45 0.00 0.00 41.25 40.30 1pu3 s ASN 85 CO 0.09 -0.79 1.15 -0.54 -3.72 0.00 0.00 177.10 173.29 1pu3 s LYS 86 N -3.30 -0.10 -0.03 0.43 1.02 -1.26 -0.35 119.74 116.14 1pu3 s LYS 86 Ca -0.00 0.04 -0.30 0.00 0.02 0.00 0.00 55.97 55.73 1pu3 s LYS 86 Cb 0.01 -1.72 0.07 0.00 -0.52 0.00 0.00 37.83 35.67 1pu3 s LYS 86 CO -0.08 -2.99 0.66 -0.59 -0.92 0.00 0.00 175.35 171.43 1pu3 s PHE 87 N -3.22 -0.63 -0.22 3.18 -0.12 -1.26 0.86 117.98 116.57 1pu3 s PHE 87 Ca 0.69 1.02 -0.08 0.00 -0.05 0.00 0.00 56.93 58.50 1pu3 s PHE 87 Cb -0.11 0.41 -0.04 0.00 -0.63 0.00 0.00 43.02 42.65 1pu3 s PHE 87 CO 0.55 -0.63 0.10 0.00 -0.05 0.00 0.00 175.22 175.19 1pu3 s VAL 89 N 0.99 3.23 -0.55 0.00 -7.23 -0.04 -1.37 120.40 115.42 1pu3 s VAL 89 Ca 0.05 -0.80 -0.28 0.00 -1.81 0.00 0.00 61.98 59.14 1pu3 s VAL 89 Cb -0.14 -2.33 0.03 0.00 0.56 0.00 0.00 36.38 34.51 1pu3 s VAL 89 CO 0.03 0.49 1.16 -0.89 -0.31 0.00 0.00 175.10 175.59 1pu3 s THR 90 N -0.85 4.09 -0.06 5.32 2.01 0.57 -0.86 115.64 125.85 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 -4.69 -0.05 0.00 0.01 0.00 0.00 72.50 67.67 1pu3 s THR 90 CO 0.03 -1.25 0.49 0.00 -0.69 0.00 0.00 174.62 173.21 1pu3 s GLU 92 N 0.04 0.24 -1.33 0.00 2.12 0.05 -0.35 118.70 119.47 1pu3 s GLU 92 Ca 0.27 0.73 -0.06 0.00 0.36 0.00 0.00 54.97 56.27 1pu3 s GLU 92 Cb -0.16 -0.01 0.01 0.00 0.26 0.00 0.00 34.13 34.23 1pu3 s GLU 92 CO 0.13 -0.22 0.83 0.09 -0.54 0.00 0.00 175.26 175.54 1pu3 n ASN 93 N 4.80 -5.90 -1.74 -1.70 3.02 0.63 -2.16 115.26 112.21 1pu3 n ASN 93 Ca -0.16 -0.38 -0.17 0.00 -0.03 0.00 0.00 54.58 53.85 1pu3 n ASN 93 Cb 0.52 -4.62 -0.02 0.00 -0.61 0.00 0.00 39.78 35.05 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 -4.19 -1.29 -3.77 3.52 6.02 0.22 -4.89 117.38 113.00 1pu3 n GLN 94 Ca -0.05 0.88 -0.13 0.00 -0.01 0.00 0.00 57.00 57.70 1pu3 n GLN 94 Cb 0.58 -5.25 -0.14 0.00 1.02 0.00 0.00 30.24 26.45 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 -2.78 -0.33 0.01 -1.58 0.00 -0.92 -4.43 121.76 111.74 1pu3 s ALA 95 Ca 0.00 0.65 -0.31 0.00 0.00 0.00 0.00 51.96 52.30 1pu3 s ALA 95 Cb 0.00 -0.42 -0.09 0.00 0.00 0.00 0.00 23.12 22.61 1pu3 s ALA 95 CO 0.00 -0.14 1.98 -2.30 0.00 0.00 0.00 175.76 175.30 1pu3 n PRO 96 N 3.88 2.73 -0.04 0.00 -0.02 -1.26 -0.77 135.00 139.52 1pu3 n PRO 96 Ca -0.23 0.99 -0.04 0.00 -2.02 0.00 0.00 63.50 62.21 1pu3 n PRO 96 Cb 0.54 -2.97 -0.07 0.00 -0.02 0.00 0.00 33.50 30.98 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 5.59 0.60 -4.16 -1.45 0.24 0.70 -3.77 118.33 116.07 1pu3 n VAL 97 Ca 0.21 -0.38 -0.14 0.00 -2.04 0.00 0.00 64.34 61.98 1pu3 n VAL 97 Cb 0.39 -0.70 -0.11 0.00 -1.47 0.00 0.00 33.84 31.96 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 -2.25 1.02 -0.22 6.34 3.76 -1.17 -4.42 115.29 118.35 1pu3 s HIS 98 Ca -0.05 -0.65 -0.05 0.00 -0.15 0.00 0.00 55.06 54.17 1pu3 s HIS 98 Cb 0.03 -0.56 -0.01 0.00 1.11 0.00 0.00 32.58 33.14 1pu3 s HIS 98 CO 0.38 -0.01 -0.01 0.12 -0.85 0.00 0.00 174.74 174.36 1pu3 s PHE 99 N -2.35 2.99 -0.06 1.40 5.36 -1.26 -0.32 117.98 123.75 1pu3 s PHE 99 Ca 0.04 -0.77 -0.02 0.00 -0.96 0.00 0.00 56.93 55.22 1pu3 s PHE 99 Cb -0.03 -2.13 -0.01 0.00 -0.34 0.00 0.00 43.02 40.51 1pu3 s PHE 99 CO -0.00 -0.47 -0.04 0.28 -1.46 0.00 0.00 175.22 173.53 1pu3 h VAL 100 N 5.64 0.00 0.00 3.12 2.07 -1.57 -3.48 116.25 122.03 1pu3 h VAL 100 Ca -0.40 -0.47 0.00 0.00 0.82 0.00 0.00 66.70 66.65 1pu3 h VAL 100 Cb 1.17 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.94 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 1.80 0.45 3.94 2.17 0.00 -1.18 -4.99 105.19 107.39 1pu3 n GLY 101 Ca -0.02 -0.93 -0.26 0.00 0.00 0.00 0.00 46.02 44.82 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 5.23 0.00 1.61 -7.23 -1.26 0.34 120.40 117.09 1pu3 s VAL 102 Ca 0.00 -0.56 0.00 0.00 -1.81 0.00 0.00 61.98 59.61 1pu3 s VAL 102 Cb 0.00 -3.77 0.00 0.00 0.56 0.00 0.00 36.38 33.17 1pu3 s VAL 102 CO 0.00 -0.22 0.00 0.61 -0.31 0.00 0.00 175.10 175.18 1pu3 n GLY 103 N -0.88 2.11 3.36 2.32 0.00 0.25 -4.82 105.19 107.53 1pu3 n GLY 103 Ca -0.06 -0.37 -0.12 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.87 -0.37 0.00 1.61 0.01 -1.26 -4.41 113.70 106.41 1pu3 s SER 104 Ca 0.00 -0.03 0.26 0.00 1.31 0.00 0.00 55.95 57.49 1pu3 s SER 104 Cb 0.00 0.49 0.71 0.00 0.21 0.00 0.00 66.02 67.43 1pu3 s SER 104 CO 0.00 -0.79 1.55 0.00 0.41 0.00 0.00 173.24 174.41