#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 4.06 0.11 3.17 -0.21 -1.26 -5.03 119.66 120.50 1pu3 s GLN 2 Ca 0.00 0.57 0.02 0.00 0.02 0.00 0.00 55.36 55.98 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 0.62 0.09 -0.40 -2.12 0.00 0.00 175.29 173.48 1pu3 n ASP 3 N 1.55 -0.10 -0.35 5.90 5.75 -1.25 -4.79 116.55 123.26 1pu3 n ASP 3 Ca -0.10 -1.72 -0.02 0.00 -0.01 0.00 0.00 54.79 52.94 1pu3 n ASP 3 Cb 0.51 0.53 0.11 0.00 -1.03 0.00 0.00 41.12 41.24 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 1.34 1.15 -0.40 2.11 -0.00 -1.83 0.46 115.95 118.78 1pu3 h TRP 4 Ca -0.08 0.03 -0.14 0.00 -0.00 0.00 0.00 58.89 58.70 1pu3 h TRP 4 Cb 0.39 -0.39 -0.01 0.00 -0.00 0.00 0.00 29.16 29.16 1pu3 h TRP 4 CO 0.00 0.70 -0.29 -0.07 -0.00 0.00 0.00 178.44 178.78 1pu3 h LEU 5 N 1.22 0.89 -0.64 0.65 -0.00 -1.97 0.14 115.31 115.60 1pu3 h LEU 5 Ca 0.35 -0.36 -0.13 0.00 -0.00 0.00 0.00 57.88 57.74 1pu3 h LEU 5 Cb -0.08 -0.25 -0.01 0.00 -0.00 0.00 0.00 40.66 40.32 1pu3 h LEU 5 CO -0.09 1.12 -0.36 0.74 -0.00 0.00 0.00 178.44 179.84 1pu3 h THR 6 N 0.73 1.29 -0.53 0.22 2.02 -1.80 -2.99 112.91 111.84 1pu3 h THR 6 Ca 0.08 -1.51 -0.00 0.00 0.77 0.00 0.00 66.41 65.75 1pu3 h THR 6 Cb 0.85 1.45 -0.03 0.00 -1.74 0.00 0.00 68.15 68.68 1pu3 h THR 6 CO 0.07 0.49 0.31 0.15 0.37 0.00 0.00 175.52 176.91 1pu3 h PHE 7 N 0.55 0.70 0.21 3.16 3.04 0.27 -2.98 116.94 121.90 1pu3 h PHE 7 Ca 0.05 -0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.00 1pu3 h PHE 7 Cb 0.87 -0.23 -0.04 0.00 2.56 0.00 0.00 35.95 39.12 1pu3 h PHE 7 CO 0.04 0.49 -0.49 1.96 -2.02 0.00 0.00 178.31 178.29 1pu3 h GLN 8 N 0.71 -0.74 -0.35 1.11 4.20 -0.83 0.25 115.11 119.45 1pu3 h GLN 8 Ca 0.19 0.05 0.10 0.00 0.06 0.00 0.00 58.65 59.05 1pu3 h GLN 8 Cb -0.00 0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.93 1pu3 h GLN 8 CO -0.03 -0.50 0.28 0.87 -0.67 0.00 0.00 178.83 178.78 1pu3 h LYS 9 N -0.77 0.00 0.00 1.46 1.57 -1.51 0.67 116.57 117.99 1pu3 h LYS 9 Ca -0.02 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.69 1pu3 h LYS 9 Cb 0.74 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.04 1pu3 h LYS 9 CO -0.21 0.00 -1.27 1.63 -0.57 0.00 0.00 179.45 179.03 1pu3 n LYS 10 N -4.20 0.62 0.00 3.15 5.02 -0.85 -4.62 118.16 117.28 1pu3 n LYS 10 Ca 0.05 0.13 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 1pu3 n LYS 10 Cb 0.46 -1.79 0.00 0.00 -0.02 0.00 0.00 35.03 33.68 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 -2.73 0.00 -3.46 2.13 8.25 0.02 -4.68 115.22 114.76 1pu3 n HIS 11 Ca -0.05 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 56.98 1pu3 n HIS 11 Cb 0.68 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.69 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 -0.12 5.16 0.15 1.59 -1.09 0.23 0.49 121.20 127.60 1pu3 s ILE 12 Ca 0.00 -0.80 0.09 0.00 -2.23 0.00 0.00 60.65 57.71 1pu3 s ILE 12 Cb 0.00 -3.93 -0.04 0.00 -1.58 0.00 0.00 42.46 36.91 1pu3 s ILE 12 CO 0.00 -0.38 -0.21 0.28 -1.23 0.00 0.00 174.94 173.40 1pu3 s THR 13 N 1.65 1.92 -0.68 2.92 -1.32 -0.53 -4.75 115.64 114.85 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 -0.20 -1.82 0.46 0.00 -1.51 0.00 0.00 72.50 69.43 1pu3 s THR 13 CO 0.09 -0.16 1.38 -0.46 -2.21 0.00 0.00 174.62 173.25 1pu3 n ASN 14 N 0.60 3.59 -3.88 8.08 6.94 -1.26 -2.58 115.26 126.74 1pu3 n ASN 14 Ca -0.16 -2.45 -0.13 0.00 -0.02 0.00 0.00 54.58 51.82 1pu3 n ASN 14 Cb 0.55 -0.40 -0.14 0.00 -2.36 0.00 0.00 39.78 37.43 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 -1.82 0.06 0.24 5.53 -1.32 -1.26 -5.00 115.64 112.08 1pu3 s THR 15 Ca 0.35 -0.02 -0.05 0.00 -1.21 0.00 0.00 61.69 60.76 1pu3 s THR 15 Cb 0.24 -0.07 0.15 0.00 -1.51 0.00 0.00 72.50 71.31 1pu3 s THR 15 CO 0.15 0.02 1.79 0.03 -2.21 0.00 0.00 174.62 174.40 1pu3 h ARG 16 N 6.19 1.01 -4.13 7.08 2.47 -1.96 -3.34 114.38 121.71 1pu3 h ARG 16 Ca -0.26 -0.21 -0.76 0.00 -1.26 0.00 0.00 59.98 57.50 1pu3 h ARG 16 Cb 1.20 -0.15 -0.24 0.00 -1.65 0.00 0.00 29.97 29.13 1pu3 h ARG 16 CO 0.51 0.87 0.04 0.34 0.56 0.00 0.00 179.97 182.28 1pu3 s ASP 17 N -6.49 6.46 0.06 7.04 -1.08 -1.26 -4.76 116.67 116.64 1pu3 s ASP 17 Ca -0.11 -2.14 -0.23 0.00 -0.52 0.00 0.00 52.55 49.55 1pu3 s ASP 17 Cb 0.15 -2.24 -0.06 0.00 -1.46 0.00 0.00 42.92 39.32 1pu3 s ASP 17 CO 0.82 -0.79 0.69 0.54 0.52 0.00 0.00 175.17 176.95 1pu3 s VAL 18 N 1.22 4.70 -1.20 1.11 0.11 -1.25 -4.97 120.40 120.12 1pu3 s VAL 18 Ca 0.13 1.47 -0.20 0.00 -2.93 0.00 0.00 61.98 60.45 1pu3 s VAL 18 Cb -0.19 -4.03 -0.03 0.00 -1.53 0.00 0.00 36.38 30.60 1pu3 s VAL 18 CO -0.02 0.45 1.90 0.47 -3.33 0.00 0.00 175.10 174.56 1pu3 n ASP 19 N 2.33 3.73 -0.05 3.54 8.00 -1.26 -4.79 116.55 128.05 1pu3 n ASP 19 Ca -0.06 -2.79 -0.08 0.00 0.71 0.00 0.00 54.79 52.58 1pu3 n ASP 19 Cb 0.50 -1.64 -0.01 0.00 -0.02 0.00 0.00 41.12 39.95 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1pu3 h ASP 21 N -0.20 0.00 0.00 0.00 3.32 -1.87 0.33 116.42 118.01 1pu3 h ASP 21 Ca 0.14 0.00 -0.40 0.00 0.02 0.00 0.00 57.03 56.79 1pu3 h ASP 21 Cb 0.41 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.90 1pu3 h ASP 21 CO -0.37 0.00 -2.18 -3.20 -1.72 0.00 0.00 179.24 171.77 1pu3 n ASN 22 N -3.80 1.93 -0.02 6.45 2.85 -0.85 -3.91 115.26 117.91 1pu3 n ASN 22 Ca -0.02 0.34 -0.06 0.00 -0.11 0.00 0.00 54.58 54.74 1pu3 n ASN 22 Cb 0.14 -0.85 0.14 0.00 1.24 0.00 0.00 39.78 40.45 1pu3 n ASN 22 CO 0.00 0.00 0.00 0.40 -2.11 0.00 0.00 177.26 175.55 1pu3 h ILE 23 N -0.95 1.28 0.00 -1.44 2.04 -0.52 -2.90 117.51 115.02 1pu3 h ILE 23 Ca -0.60 -1.39 0.00 0.00 1.00 0.00 0.00 64.86 63.87 1pu3 h ILE 23 Cb 1.55 1.38 0.00 0.00 -0.74 0.00 0.00 36.82 39.01 1pu3 h ILE 23 CO -0.35 0.45 0.00 -0.07 0.00 0.00 0.00 178.15 178.18 1pu3 h LEU 24 N 0.51 0.00 -1.04 1.44 3.38 -0.52 -3.13 115.31 115.94 1pu3 h LEU 24 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1pu3 h LEU 24 Cb 0.76 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.51 1pu3 h LEU 24 CO 0.06 0.00 0.00 -1.54 0.09 0.00 0.00 178.44 177.05 1pu3 n SER 25 N -2.33 1.52 -4.68 -0.43 3.41 -1.09 0.06 113.62 110.08 1pu3 n SER 25 Ca 0.05 -1.92 -0.25 0.00 -0.26 0.00 0.00 58.87 56.50 1pu3 n SER 25 Cb 0.43 -0.17 0.10 0.00 -0.26 0.00 0.00 64.21 64.31 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 -1.66 2.21 -1.07 6.66 -4.23 -1.18 -4.75 115.64 111.62 1pu3 s THR 26 Ca 0.23 -0.39 0.12 0.00 -1.18 0.00 0.00 61.69 60.46 1pu3 s THR 26 Cb 0.12 -2.82 0.11 0.00 1.34 0.00 0.00 72.50 71.25 1pu3 s THR 26 CO 0.16 0.00 1.35 -3.20 -0.54 0.00 0.00 174.62 172.40 1pu3 n ASN 27 N -2.98 0.00 0.21 3.99 5.15 -1.26 0.65 115.26 121.01 1pu3 n ASN 27 Ca 0.12 0.44 0.14 0.00 -0.60 0.00 0.00 54.58 54.68 1pu3 n ASN 27 Cb 0.60 -0.47 0.43 0.00 -0.53 0.00 0.00 39.78 39.82 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 -1.89 -3.37 115.31 117.10 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 0.18 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.21 1pu3 h LEU 28 CO 0.00 0.00 0.00 0.49 -0.34 0.00 0.00 178.44 178.59 1pu3 n PHE 29 N -2.82 0.00 -4.04 1.25 3.72 -0.95 -5.01 117.46 109.62 1pu3 n PHE 29 Ca 0.03 0.00 -0.30 0.00 -0.05 0.00 0.00 57.45 57.13 1pu3 n PHE 29 Cb 0.39 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.90 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 -0.50 -1.54 -3.40 1.38 1.44 0.21 -2.88 115.22 109.93 1pu3 n HIS 30 Ca 0.00 0.59 -0.18 0.00 -2.01 0.00 0.00 57.72 56.12 1pu3 n HIS 30 Cb 0.00 -3.33 0.04 0.00 0.12 0.00 0.00 29.99 26.82 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 -4.62 0.99 0.04 0.00 -2.85 -1.14 -4.85 119.74 107.32 1pu3 s LYS 32 Ca 0.30 -0.02 -0.28 0.00 -1.00 0.00 0.00 55.97 54.98 1pu3 s LYS 32 Cb -0.08 -1.85 -0.17 0.00 -2.06 0.00 0.00 37.83 33.67 1pu3 s LYS 32 CO 0.80 -2.24 1.45 -0.44 0.10 0.00 0.00 175.35 175.02 1pu3 h ASP 33 N -1.52 -0.45 -5.08 0.03 3.32 -1.94 -3.43 116.42 107.35 1pu3 h ASP 33 Ca -0.47 -0.07 -0.08 0.00 0.02 0.00 0.00 57.03 56.43 1pu3 h ASP 33 Cb 1.30 0.12 -0.16 0.00 0.22 0.00 0.00 39.33 40.81 1pu3 h ASP 33 CO 0.53 -0.19 -0.25 -1.59 -1.72 0.00 0.00 179.24 176.02 1pu3 s LYS 34 N -5.40 0.86 -0.27 3.56 0.00 -1.26 -0.63 119.74 116.60 1pu3 s LYS 34 Ca -0.15 -0.64 -0.07 0.00 0.00 0.00 0.00 55.97 55.11 1pu3 s LYS 34 Cb 0.03 0.37 0.13 0.00 0.00 0.00 0.00 37.83 38.36 1pu3 s LYS 34 CO 0.59 -0.29 0.55 1.21 0.00 0.00 0.00 175.35 177.41 1pu3 s ASN 35 N -2.36 -0.82 -0.28 0.03 2.47 0.17 -5.00 114.94 109.15 1pu3 s ASN 35 Ca -0.01 1.18 -0.21 0.00 0.42 0.00 0.00 52.86 54.23 1pu3 s ASN 35 Cb 0.01 1.91 -0.01 0.00 -1.45 0.00 0.00 41.25 41.71 1pu3 s ASN 35 CO -0.07 -0.24 0.68 -0.89 -3.72 0.00 0.00 177.10 172.87 1pu3 s THR 36 N 2.78 4.92 0.36 -5.21 2.01 -1.26 -1.65 115.64 117.59 1pu3 s THR 36 Ca 0.01 1.11 0.01 0.00 0.31 0.00 0.00 61.69 63.14 1pu3 s THR 36 Cb -0.13 -4.01 -0.03 0.00 0.01 0.00 0.00 72.50 68.35 1pu3 s THR 36 CO -0.17 -0.08 0.56 -0.36 -0.69 0.00 0.00 174.62 173.88 1pu3 s PHE 37 N 2.65 3.42 -0.22 4.92 0.40 0.12 -4.73 117.98 124.53 1pu3 s PHE 37 Ca 0.28 0.27 0.00 0.00 -0.60 0.00 0.00 56.93 56.89 1pu3 s PHE 37 Cb -0.15 -1.96 0.03 0.00 0.51 0.00 0.00 43.02 41.44 1pu3 s PHE 37 CO 0.10 0.04 -0.14 0.42 0.70 0.00 0.00 175.22 176.34 1pu3 s ILE 38 N -2.34 2.37 -0.98 0.64 1.01 0.18 -0.34 121.20 121.74 1pu3 s ILE 38 Ca 0.42 -1.09 -0.23 0.00 0.00 0.00 0.00 60.65 59.74 1pu3 s ILE 38 Cb -0.10 -2.15 0.03 0.00 0.01 0.00 0.00 42.46 40.26 1pu3 s ILE 38 CO 0.36 0.32 1.53 -0.47 0.00 0.00 0.00 174.94 176.68 1pu3 s TYR 39 N 1.27 2.39 0.06 3.97 5.04 0.21 -1.45 117.35 128.84 1pu3 s TYR 39 Ca 0.01 -0.54 -0.26 0.00 -2.44 0.00 0.00 57.07 53.83 1pu3 s TYR 39 Cb -0.16 -4.58 0.09 0.00 0.35 0.00 0.00 41.96 37.66 1pu3 s TYR 39 CO -0.08 -1.92 1.18 0.45 -1.34 0.00 0.00 175.55 173.84 1pu3 s SER 40 N 5.47 -0.01 0.20 4.32 0.15 -1.07 -4.22 113.70 118.54 1pu3 s SER 40 Ca 0.50 -0.37 0.04 0.00 0.70 0.00 0.00 55.95 56.81 1pu3 s SER 40 Cb -0.02 0.29 -0.03 0.00 -1.71 0.00 0.00 66.02 64.55 1pu3 s SER 40 CO -0.07 -0.57 0.31 -0.13 1.20 0.00 0.00 173.24 173.98 1pu3 s ARG 41 N -2.17 3.41 0.48 5.44 0.52 -1.26 -4.25 118.95 121.11 1pu3 s ARG 41 Ca 0.24 -0.70 0.25 0.00 -0.52 0.00 0.00 55.73 55.00 1pu3 s ARG 41 Cb -0.01 -2.91 1.18 0.00 0.52 0.00 0.00 34.95 33.73 1pu3 s ARG 41 CO 0.01 0.47 1.95 -1.00 0.02 0.00 0.00 175.30 176.76 1pu3 h PRO 42 N 1.66 0.00 0.35 3.54 0.13 -1.97 -2.71 132.00 133.00 1pu3 h PRO 42 Ca -0.50 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.61 1pu3 h PRO 42 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1pu3 h PRO 42 CO 0.65 0.19 -0.17 0.93 -0.23 0.00 0.00 178.00 179.37 1pu3 h GLU 43 N 0.00 -0.46 0.00 0.86 4.39 -1.98 -0.68 114.58 116.71 1pu3 h GLU 43 Ca -0.00 0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.73 1pu3 h GLU 43 Cb 0.53 0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.28 1pu3 h GLU 43 CO 0.02 -0.17 -0.02 -1.00 -1.16 0.00 0.00 179.01 176.68 1pu3 h PRO 44 N -1.02 0.00 0.01 2.33 0.13 -1.98 -0.66 132.00 130.82 1pu3 h PRO 44 Ca -0.05 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.80 1pu3 h PRO 44 Cb 0.49 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.58 1pu3 h PRO 44 CO 0.08 0.02 -1.54 0.28 -0.23 0.00 0.00 178.00 176.60 1pu3 h VAL 45 N 0.00 1.06 -0.00 1.56 2.07 -1.51 -3.25 116.25 116.18 1pu3 h VAL 45 Ca -0.00 -2.86 -0.12 0.00 0.82 0.00 0.00 66.70 64.54 1pu3 h VAL 45 Cb 0.27 2.55 -0.02 0.00 -1.52 0.00 0.00 31.29 32.57 1pu3 h VAL 45 CO 0.00 0.64 -0.57 0.50 0.02 0.00 0.00 177.57 178.17 1pu3 h LYS 46 N 0.01 0.01 0.00 1.57 3.64 -0.59 -2.81 116.57 118.40 1pu3 h LYS 46 Ca -0.22 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1pu3 h LYS 46 Cb 1.96 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.78 1pu3 h LYS 46 CO 0.10 0.58 0.00 0.00 -2.27 0.00 0.00 179.45 177.85 1pu3 h ALA 47 N 1.42 1.00 0.00 5.00 0.00 -1.17 -0.84 119.26 124.67 1pu3 h ALA 47 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1pu3 h ALA 47 Cb 1.00 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.79 1pu3 h ALA 47 CO 0.07 0.00 -0.27 0.82 0.00 0.00 0.00 179.25 179.88 1pu3 h ILE 48 N 0.00 1.18 -0.64 0.00 2.04 -1.55 -2.36 117.51 116.18 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 0.29 1.50 0.00 0.00 -0.74 0.00 0.00 36.82 37.87 1pu3 h ILE 48 CO 0.00 0.26 0.00 0.00 0.00 0.00 0.00 178.15 178.41 1pu3 n LYS 50 N 1.01 2.61 -0.54 0.00 4.81 -0.89 -1.45 118.16 123.72 1pu3 n LYS 50 Ca 0.27 0.92 0.00 0.00 -0.87 0.00 0.00 58.31 58.63 1pu3 n LYS 50 Cb 0.99 -3.00 0.00 0.00 0.02 0.00 0.00 35.03 33.04 1pu3 n LYS 50 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1pu3 n GLY 51 N 4.78 0.73 3.09 3.14 0.00 -1.26 -5.02 105.19 110.66 1pu3 n GLY 51 Ca 0.22 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.06 3.45 -0.19 -0.61 -1.09 -0.52 -4.92 121.20 115.25 1pu3 s ILE 52 Ca 0.00 -2.64 -0.23 0.00 -2.23 0.00 0.00 60.65 55.55 1pu3 s ILE 52 Cb 0.00 -3.30 -0.20 0.00 -1.58 0.00 0.00 42.46 37.37 1pu3 s ILE 52 CO 0.00 -0.80 0.33 0.40 -1.23 0.00 0.00 174.94 173.65 1pu3 h ILE 53 N 5.72 1.09 -3.70 2.92 1.08 -1.86 0.44 117.51 123.21 1pu3 h ILE 53 Ca -0.06 -2.18 -0.53 0.00 -0.39 0.00 0.00 64.86 61.70 1pu3 h ILE 53 Cb 0.98 2.43 0.07 0.00 -3.07 0.00 0.00 36.82 37.23 1pu3 h ILE 53 CO 0.70 0.37 0.70 0.00 -0.69 0.00 0.00 178.15 179.24 1pu3 s ALA 54 N -2.34 3.56 -0.62 1.87 0.00 -1.26 -0.41 121.76 122.56 1pu3 s ALA 54 Ca -0.26 1.33 -0.30 0.00 0.00 0.00 0.00 51.96 52.74 1pu3 s ALA 54 Cb 0.04 -3.53 -0.13 0.00 0.00 0.00 0.00 23.12 19.50 1pu3 s ALA 54 CO 0.60 -0.74 2.45 0.45 0.00 0.00 0.00 175.76 178.53 1pu3 n SER 55 N 1.33 1.65 -3.84 0.00 2.88 -1.24 -4.53 113.62 109.88 1pu3 n SER 55 Ca 0.03 -0.08 -0.15 0.00 -1.33 0.00 0.00 58.87 57.33 1pu3 n SER 55 Cb 0.41 -1.31 -0.15 0.00 -0.75 0.00 0.00 64.21 62.41 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 8.03 0.19 0.01 -1.46 2.20 0.38 -4.94 119.74 124.15 1pu3 s LYS 56 Ca 1.13 0.05 -0.30 0.00 -0.36 0.00 0.00 55.97 56.48 1pu3 s LYS 56 Cb -0.67 -0.32 -0.05 0.00 -1.51 0.00 0.00 37.83 35.27 1pu3 s LYS 56 CO 0.38 -0.08 1.31 -0.80 -0.36 0.00 0.00 175.35 175.81 1pu3 s ASN 57 N 0.66 6.94 -0.15 1.43 -0.87 -1.26 0.39 114.94 122.08 1pu3 s ASN 57 Ca -0.06 2.04 -0.00 0.00 -1.57 0.00 0.00 52.86 53.26 1pu3 s ASN 57 Cb -0.09 -2.57 0.04 0.00 -0.02 0.00 0.00 41.25 38.61 1pu3 s ASN 57 CO -0.01 -0.63 -0.06 -0.69 -2.57 0.00 0.00 177.10 173.13 1pu3 s VAL 58 N 1.98 1.09 0.08 1.60 1.01 0.61 -4.93 120.40 121.85 1pu3 s VAL 58 Ca 0.61 -0.54 -0.27 0.00 0.00 0.00 0.00 61.98 61.78 1pu3 s VAL 58 Cb -0.30 -1.22 -0.06 0.00 0.00 0.00 0.00 36.38 34.80 1pu3 s VAL 58 CO 0.26 0.20 0.86 -0.22 0.00 0.00 0.00 175.10 176.20 1pu3 s LEU 59 N 1.65 4.48 0.55 3.92 1.98 -1.26 -0.98 118.68 129.02 1pu3 s LEU 59 Ca 0.02 1.63 -0.18 0.00 -2.89 0.00 0.00 54.13 52.70 1pu3 s LEU 59 Cb -0.14 -3.41 -0.05 0.00 0.66 0.00 0.00 46.19 43.24 1pu3 s LEU 59 CO -0.08 -0.02 1.09 0.42 -1.89 0.00 0.00 176.35 175.87 1pu3 s THR 60 N -0.06 3.45 -0.48 3.68 -4.23 -0.70 -4.94 115.64 112.37 1pu3 s THR 60 Ca 0.43 0.84 0.25 0.00 -1.18 0.00 0.00 61.69 62.03 1pu3 s THR 60 Cb -0.22 -3.32 0.32 0.00 1.34 0.00 0.00 72.50 70.62 1pu3 s THR 60 CO 0.26 -0.26 1.71 0.71 -0.54 0.00 0.00 174.62 176.51 1pu3 h THR 61 N 1.02 0.00 -4.07 3.99 1.35 -1.95 -3.44 112.91 109.81 1pu3 h THR 61 Ca -0.49 -0.72 -0.16 0.00 -0.55 0.00 0.00 66.41 64.48 1pu3 h THR 61 Cb 1.24 1.70 -0.15 0.00 -1.73 0.00 0.00 68.15 69.21 1pu3 h THR 61 CO 0.57 0.00 -0.69 -0.44 -0.25 0.00 0.00 175.52 174.71 1pu3 s SER 62 N -5.48 0.73 -0.03 5.36 0.01 -1.26 -5.10 113.70 107.94 1pu3 s SER 62 Ca 0.07 -0.98 -0.24 0.00 1.31 0.00 0.00 55.95 56.12 1pu3 s SER 62 Cb 0.08 0.15 -0.04 0.00 0.21 0.00 0.00 66.02 66.42 1pu3 s SER 62 CO 0.61 -0.53 0.72 -1.61 0.41 0.00 0.00 173.24 172.84 1pu3 s GLU 63 N -3.75 4.44 0.34 12.44 2.02 -1.26 -4.14 118.70 128.79 1pu3 s GLU 63 Ca 0.08 0.94 0.07 0.00 0.02 0.00 0.00 54.97 56.07 1pu3 s GLU 63 Cb 0.06 -3.41 -0.01 0.00 0.10 0.00 0.00 34.13 30.86 1pu3 s GLU 63 CO -0.07 0.15 0.41 -0.06 0.02 0.00 0.00 175.26 175.71 1pu3 s PHE 64 N 0.46 3.01 -0.73 1.61 0.40 0.60 -4.69 117.98 118.65 1pu3 s PHE 64 Ca 0.38 -0.27 -0.26 0.00 -0.60 0.00 0.00 56.93 56.18 1pu3 s PHE 64 Cb -0.19 -1.95 0.04 0.00 0.51 0.00 0.00 43.02 41.43 1pu3 s PHE 64 CO 0.20 0.03 1.20 0.71 0.70 0.00 0.00 175.22 178.06 1pu3 s TYR 65 N -2.24 2.40 0.21 0.36 2.02 -1.26 -1.53 117.35 117.31 1pu3 s TYR 65 Ca 0.44 -0.22 -0.03 0.00 -0.37 0.00 0.00 57.07 56.89 1pu3 s TYR 65 Cb -0.08 -4.54 -0.05 0.00 -0.40 0.00 0.00 41.96 36.89 1pu3 s TYR 65 CO 0.29 -1.96 0.43 -0.51 -1.57 0.00 0.00 175.55 172.23 1pu3 s LEU 66 N 5.25 4.20 -0.23 -1.29 1.43 0.14 0.67 118.68 128.85 1pu3 s LEU 66 Ca 0.32 0.53 -0.00 0.00 -1.03 0.00 0.00 54.13 53.95 1pu3 s LEU 66 Cb -0.10 -3.30 0.06 0.00 0.03 0.00 0.00 46.19 42.88 1pu3 s LEU 66 CO 0.13 -0.05 -0.03 -0.44 0.23 0.00 0.00 176.35 176.19 1pu3 s SER 67 N -2.94 3.60 -0.45 2.29 0.01 0.54 -0.16 113.70 116.60 1pu3 s SER 67 Ca 0.41 -1.09 -0.22 0.00 1.31 0.00 0.00 55.95 56.36 1pu3 s SER 67 Cb -0.11 -1.02 0.03 0.00 0.21 0.00 0.00 66.02 65.13 1pu3 s SER 67 CO 0.28 -0.26 0.70 -1.81 0.41 0.00 0.00 173.24 172.56 1pu3 s ASP 68 N 1.52 6.35 -0.30 2.44 1.01 0.12 0.11 116.67 127.92 1pu3 s ASP 68 Ca -0.04 -0.27 -0.20 0.00 0.71 0.00 0.00 52.55 52.76 1pu3 s ASP 68 Cb -0.18 -2.35 -0.01 0.00 1.01 0.00 0.00 42.92 41.39 1pu3 s ASP 68 CO -0.07 -0.84 0.60 0.00 0.21 0.00 0.00 175.17 175.07 1pu3 s ASN 70 N 1.62 2.10 0.36 0.00 0.02 -1.08 -0.65 114.94 117.30 1pu3 s ASN 70 Ca 0.24 -0.36 -0.27 0.00 -1.02 0.00 0.00 52.86 51.45 1pu3 s ASN 70 Cb -0.15 -0.85 -0.09 0.00 0.02 0.00 0.00 41.25 40.17 1pu3 s ASN 70 CO 0.11 0.09 1.25 0.54 0.02 0.00 0.00 177.10 179.11 1pu3 s VAL 71 N 0.42 2.88 0.00 1.60 0.11 0.19 -0.20 120.40 125.39 1pu3 s VAL 71 Ca -0.12 0.82 0.00 0.00 -2.93 0.00 0.00 61.98 59.75 1pu3 s VAL 71 Cb -0.15 -3.50 0.00 0.00 -1.53 0.00 0.00 36.38 31.20 1pu3 s VAL 71 CO 0.04 0.15 0.00 0.35 -3.33 0.00 0.00 175.10 172.31 1pu3 n THR 72 N 0.51 0.00 0.92 5.04 -2.24 0.54 -4.84 114.28 114.21 1pu3 n THR 72 Ca 0.02 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.93 1pu3 n THR 72 Cb 0.44 0.00 0.45 0.00 -2.10 0.00 0.00 70.33 69.11 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 0.30 -4.72 3.42 7.64 -1.26 -4.73 113.62 114.27 1pu3 n SER 73 Ca 0.00 0.26 -0.35 0.00 1.01 0.00 0.00 58.87 59.78 1pu3 n SER 73 Cb 0.00 -0.26 -0.09 0.00 -1.01 0.00 0.00 64.21 62.86 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1pu3 s ARG 74 N -3.03 3.49 0.06 1.43 0.52 -1.26 -5.06 118.95 115.11 1pu3 s ARG 74 Ca 0.12 -0.30 -0.33 0.00 -0.52 0.00 0.00 55.73 54.69 1pu3 s ARG 74 Cb 0.17 -3.07 -0.13 0.00 0.52 0.00 0.00 34.95 32.45 1pu3 s ARG 74 CO 0.60 0.56 1.74 -2.30 0.02 0.00 0.00 175.30 175.92 1pu3 n PRO 75 N 2.62 2.28 -2.85 3.54 -0.02 -1.26 -1.74 135.00 137.57 1pu3 n PRO 75 Ca -0.18 0.83 -0.19 0.00 -2.02 0.00 0.00 63.50 61.93 1pu3 n PRO 75 Cb 0.53 -2.65 0.01 0.00 -0.02 0.00 0.00 33.50 31.37 1pu3 n PRO 75 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1pu3 s LYS 77 N -5.49 2.42 0.39 0.00 -0.14 -0.71 -4.81 119.74 111.40 1pu3 s LYS 77 Ca 0.20 -0.63 0.08 0.00 -1.36 0.00 0.00 55.97 54.25 1pu3 s LYS 77 Cb -0.10 -2.06 -0.06 0.00 -1.68 0.00 0.00 37.83 33.93 1pu3 s LYS 77 CO 0.24 -0.09 0.08 0.71 -0.76 0.00 0.00 175.35 175.53 1pu3 s TYR 78 N 1.05 2.56 -0.17 3.18 2.02 -1.26 -0.34 117.35 124.39 1pu3 s TYR 78 Ca -0.04 -0.56 -0.01 0.00 -0.37 0.00 0.00 57.07 56.09 1pu3 s TYR 78 Cb -0.15 -1.75 -0.00 0.00 -0.40 0.00 0.00 41.96 39.66 1pu3 s TYR 78 CO -0.04 0.35 -0.13 0.21 -1.57 0.00 0.00 175.55 174.38 1pu3 s LYS 79 N -3.79 3.26 0.26 -0.62 2.20 0.72 -4.83 119.74 116.93 1pu3 s LYS 79 Ca 0.37 -0.72 -0.29 0.00 -0.36 0.00 0.00 55.97 54.97 1pu3 s LYS 79 Cb 0.04 -2.72 -0.09 0.00 -1.51 0.00 0.00 37.83 33.55 1pu3 s LYS 79 CO 0.20 -0.04 0.97 -1.17 -0.36 0.00 0.00 175.35 174.96 1pu3 s LEU 80 N 0.97 4.59 -0.15 5.43 1.98 -1.26 -2.63 118.68 127.61 1pu3 s LEU 80 Ca -0.02 2.01 -0.03 0.00 -2.89 0.00 0.00 54.13 53.20 1pu3 s LEU 80 Cb -0.15 -3.66 0.05 0.00 0.66 0.00 0.00 46.19 43.09 1pu3 s LEU 80 CO -0.02 0.06 0.04 -0.75 -1.89 0.00 0.00 176.35 173.80 1pu3 s LYS 81 N -1.34 0.48 -0.23 1.98 2.20 -0.69 -4.97 119.74 117.16 1pu3 s LYS 81 Ca 0.43 -0.19 -0.23 0.00 -0.36 0.00 0.00 55.97 55.62 1pu3 s LYS 81 Cb -0.26 -1.72 -0.01 0.00 -1.51 0.00 0.00 37.83 34.32 1pu3 s LYS 81 CO 0.33 -0.56 0.74 0.15 -0.36 0.00 0.00 175.35 175.65 1pu3 s LYS 82 N 1.96 4.18 0.25 4.03 1.02 -1.26 0.12 119.74 130.04 1pu3 s LYS 82 Ca 0.01 0.79 0.01 0.00 0.02 0.00 0.00 55.97 56.80 1pu3 s LYS 82 Cb -0.16 -3.63 -0.04 0.00 -0.52 0.00 0.00 37.83 33.49 1pu3 s LYS 82 CO -0.07 -0.42 0.13 -1.54 -0.92 0.00 0.00 175.35 172.53 1pu3 s SER 83 N 1.33 0.85 -0.07 2.83 1.04 0.78 -4.99 113.70 115.46 1pu3 s SER 83 Ca 0.32 -1.44 -0.01 0.00 0.48 0.00 0.00 55.95 55.30 1pu3 s SER 83 Cb -0.16 0.31 0.03 0.00 0.10 0.00 0.00 66.02 66.30 1pu3 s SER 83 CO 0.09 -0.82 0.00 -0.89 0.98 0.00 0.00 173.24 172.60 1pu3 s THR 84 N -3.88 0.37 0.08 2.02 2.01 -1.26 0.27 115.64 115.25 1pu3 s THR 84 Ca 0.38 0.12 -0.26 0.00 0.31 0.00 0.00 61.69 62.24 1pu3 s THR 84 Cb 0.07 -0.52 0.08 0.00 0.01 0.00 0.00 72.50 72.14 1pu3 s THR 84 CO 0.14 0.25 0.79 0.21 -0.69 0.00 0.00 174.62 175.33 1pu3 s ASN 85 N 1.90 -0.41 0.96 3.53 3.84 -0.58 -4.87 114.94 119.31 1pu3 s ASN 85 Ca 0.04 -0.08 -0.15 0.00 0.21 0.00 0.00 52.86 52.88 1pu3 s ASN 85 Cb -0.12 0.49 0.18 0.00 -0.55 0.00 0.00 41.25 41.24 1pu3 s ASN 85 CO -0.05 -0.81 1.24 -0.54 -2.79 0.00 0.00 177.10 174.15 1pu3 s LYS 86 N -3.40 0.70 -0.11 0.43 1.02 -1.26 -0.29 119.74 116.83 1pu3 s LYS 86 Ca 0.05 -0.17 -0.27 0.00 0.02 0.00 0.00 55.97 55.59 1pu3 s LYS 86 Cb -0.01 -1.83 0.06 0.00 -0.52 0.00 0.00 37.83 35.53 1pu3 s LYS 86 CO -0.08 -2.41 0.64 -0.59 -0.92 0.00 0.00 175.35 171.99 1pu3 s PHE 87 N -3.63 -0.64 -0.32 3.18 -0.12 -1.26 0.91 117.98 116.10 1pu3 s PHE 87 Ca 0.70 1.27 -0.17 0.00 -0.05 0.00 0.00 56.93 58.68 1pu3 s PHE 87 Cb -0.07 0.33 -0.02 0.00 -0.63 0.00 0.00 43.02 42.63 1pu3 s PHE 87 CO 0.53 -0.51 0.44 0.00 -0.05 0.00 0.00 175.22 175.63 1pu3 s VAL 89 N 2.21 4.95 -0.53 0.00 -7.23 -0.16 -1.37 120.40 118.26 1pu3 s VAL 89 Ca 0.16 -0.21 -0.27 0.00 -1.81 0.00 0.00 61.98 59.85 1pu3 s VAL 89 Cb -0.16 -3.22 0.03 0.00 0.56 0.00 0.00 36.38 33.59 1pu3 s VAL 89 CO 0.12 0.44 1.08 -0.89 -0.31 0.00 0.00 175.10 175.54 1pu3 s THR 90 N -1.13 4.21 -0.21 5.32 2.01 0.48 -0.28 115.64 126.04 1pu3 s THR 90 Ca 0.20 0.80 -0.19 0.00 0.31 0.00 0.00 61.69 62.81 1pu3 s THR 90 Cb -0.12 -4.61 -0.03 0.00 0.01 0.00 0.00 72.50 67.75 1pu3 s THR 90 CO 0.11 -1.14 0.56 0.00 -0.69 0.00 0.00 174.62 173.45 1pu3 s GLU 92 N 1.82 -0.04 -1.40 0.00 2.12 0.11 -0.47 118.70 120.83 1pu3 s GLU 92 Ca 0.25 0.34 -0.03 0.00 0.36 0.00 0.00 54.97 55.89 1pu3 s GLU 92 Cb -0.16 -0.49 0.00 0.00 0.26 0.00 0.00 34.13 33.75 1pu3 s GLU 92 CO 0.10 -0.30 0.37 0.09 -0.54 0.00 0.00 175.26 174.98 1pu3 n ASN 93 N 5.11 -5.44 -1.09 -1.70 5.03 0.45 -1.77 115.26 115.86 1pu3 n ASN 93 Ca -0.07 -0.18 -0.12 0.00 0.87 0.00 0.00 54.58 55.08 1pu3 n ASN 93 Cb 0.50 -4.34 -0.03 0.00 -1.02 0.00 0.00 39.78 34.88 1pu3 n ASN 93 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1pu3 n GLN 94 N -3.33 -0.87 -3.89 3.52 6.02 0.15 -4.91 117.38 114.07 1pu3 n GLN 94 Ca -0.13 0.78 -0.13 0.00 -0.01 0.00 0.00 57.00 57.51 1pu3 n GLN 94 Cb 0.62 -4.85 -0.14 0.00 1.02 0.00 0.00 30.24 26.89 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 -2.50 0.07 -0.49 -1.58 0.00 -0.73 -4.48 121.76 112.05 1pu3 s ALA 95 Ca 0.00 0.02 -0.27 0.00 0.00 0.00 0.00 51.96 51.71 1pu3 s ALA 95 Cb 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 23.12 23.05 1pu3 s ALA 95 CO 0.00 -0.00 1.79 -2.14 0.00 0.00 0.00 175.76 175.41 1pu3 s PRO 96 N 0.16 2.97 -0.02 0.00 0.02 -1.26 0.04 135.00 136.91 1pu3 s PRO 96 Ca -0.01 0.93 0.20 0.00 0.02 0.00 0.00 61.00 62.13 1pu3 s PRO 96 Cb -0.02 -4.28 -0.29 0.00 0.02 0.00 0.00 34.50 29.93 1pu3 s PRO 96 CO -0.00 -2.31 0.51 1.33 -0.33 0.00 0.00 177.00 176.19 1pu3 n VAL 97 N 7.27 0.00 -4.06 3.83 0.24 -0.13 -4.10 118.33 121.39 1pu3 n VAL 97 Ca 0.21 -0.37 -0.09 0.00 -2.04 0.00 0.00 64.34 62.05 1pu3 n VAL 97 Cb 0.50 0.24 -0.11 0.00 -1.47 0.00 0.00 33.84 33.00 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 -3.25 0.51 -0.15 6.34 3.76 -1.19 -3.93 115.29 117.37 1pu3 s HIS 98 Ca -0.04 -0.75 -0.02 0.00 -0.15 0.00 0.00 55.06 54.10 1pu3 s HIS 98 Cb 0.13 -0.34 -0.02 0.00 1.11 0.00 0.00 32.58 33.46 1pu3 s HIS 98 CO 0.81 -0.22 -0.09 0.12 -0.85 0.00 0.00 174.74 174.51 1pu3 s PHE 99 N -2.52 2.90 0.00 1.40 5.36 -1.26 -0.39 117.98 123.47 1pu3 s PHE 99 Ca -0.04 -0.55 0.00 0.00 -0.96 0.00 0.00 56.93 55.38 1pu3 s PHE 99 Cb -0.02 -1.91 0.00 0.00 -0.34 0.00 0.00 43.02 40.75 1pu3 s PHE 99 CO -0.04 -0.18 0.00 0.28 -1.46 0.00 0.00 175.22 173.82 1pu3 n VAL 100 N 3.65 0.00 -3.67 3.12 0.31 -0.47 -4.92 118.33 116.35 1pu3 n VAL 100 Ca -0.18 0.35 -0.01 0.00 -0.01 0.00 0.00 64.34 64.50 1pu3 n VAL 100 Cb 0.52 -1.25 -0.01 0.00 -0.91 0.00 0.00 33.84 32.20 1pu3 n VAL 100 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1pu3 s GLY 101 N -2.16 -0.34 0.21 2.92 0.00 -1.20 -4.99 107.32 101.76 1pu3 s GLY 101 Ca 0.00 0.50 0.01 0.00 0.00 0.00 0.00 44.72 45.23 1pu3 s GLY 101 CO 0.00 0.09 0.38 -1.34 0.00 0.00 0.00 173.10 172.23 1pu3 s VAL 102 N -2.78 5.23 0.00 1.40 -7.23 -1.26 0.16 120.40 115.92 1pu3 s VAL 102 Ca 0.13 -0.51 0.00 0.00 -1.81 0.00 0.00 61.98 59.79 1pu3 s VAL 102 Cb 0.02 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.20 1pu3 s VAL 102 CO -0.02 -0.20 0.00 0.61 -0.31 0.00 0.00 175.10 175.18 1pu3 n GLY 103 N -0.81 2.18 3.80 2.32 0.00 0.26 -4.85 105.19 108.09 1pu3 n GLY 103 Ca -0.06 -0.37 -0.04 0.00 0.00 0.00 0.00 46.02 45.56 1pu3 n GLY 103 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1pu3 s SER 104 N 0.00 -0.11 0.00 1.61 1.04 -1.26 -4.62 113.70 110.37 1pu3 s SER 104 Ca 0.00 -0.56 0.01 0.00 0.48 0.00 0.00 55.95 55.88 1pu3 s SER 104 Cb 0.00 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.66 1pu3 s SER 104 CO 0.00 -1.01 0.53 0.00 0.98 0.00 0.00 173.24 173.75