#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 0.54 0.11 0.03 2.00 -1.26 -5.00 119.66 116.07 1pu3 s GLN 2 Ca 0.00 1.02 -0.03 0.00 -2.00 0.00 0.00 55.36 54.35 1pu3 s GLN 2 Cb 0.00 0.47 0.01 0.00 0.80 0.00 0.00 33.01 34.30 1pu3 s GLN 2 CO 0.00 -0.55 0.20 -0.40 -0.50 0.00 0.00 175.29 174.04 1pu3 n ASP 3 N 5.42 -0.56 -0.07 6.67 5.68 -1.17 -4.78 116.55 127.74 1pu3 n ASP 3 Ca -0.03 -1.47 0.02 0.00 -0.50 0.00 0.00 54.79 52.81 1pu3 n ASP 3 Cb 0.51 0.96 0.33 0.00 -1.14 0.00 0.00 41.12 41.78 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 1.28 0.66 -0.08 2.11 -0.00 -1.80 0.61 115.95 118.73 1pu3 h TRP 4 Ca -0.09 -0.01 -0.20 0.00 -0.00 0.00 0.00 58.89 58.60 1pu3 h TRP 4 Cb 0.34 -0.22 0.00 0.00 -0.00 0.00 0.00 29.16 29.28 1pu3 h TRP 4 CO 0.00 0.47 -0.78 -0.07 -0.00 0.00 0.00 178.44 178.06 1pu3 h LEU 5 N 0.69 0.60 -0.07 0.65 -0.00 -1.96 -1.85 115.31 113.36 1pu3 h LEU 5 Ca 0.18 -0.41 -0.21 0.00 -0.00 0.00 0.00 57.88 57.44 1pu3 h LEU 5 Cb 0.03 -0.18 0.01 0.00 -0.00 0.00 0.00 40.66 40.52 1pu3 h LEU 5 CO -0.03 1.17 -0.77 0.74 -0.00 0.00 0.00 178.44 179.55 1pu3 h THR 6 N 0.33 1.32 -0.71 0.22 2.02 -1.80 -3.21 112.91 111.07 1pu3 h THR 6 Ca -0.05 -2.04 0.10 0.00 0.77 0.00 0.00 66.41 65.19 1pu3 h THR 6 Cb 1.38 2.25 -0.07 0.00 -1.74 0.00 0.00 68.15 69.97 1pu3 h THR 6 CO 0.14 0.63 0.35 0.15 0.37 0.00 0.00 175.52 177.16 1pu3 h PHE 7 N 0.30 0.63 0.54 3.16 3.04 0.24 -2.68 116.94 122.17 1pu3 h PHE 7 Ca -0.08 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.88 1pu3 h PHE 7 Cb 1.43 -0.17 -0.00 0.00 2.56 0.00 0.00 35.95 39.76 1pu3 h PHE 7 CO 0.11 0.22 -0.33 1.96 -2.02 0.00 0.00 178.31 178.24 1pu3 h GLN 8 N 0.59 -0.79 -0.85 1.11 4.20 -1.37 0.11 115.11 118.11 1pu3 h GLN 8 Ca 0.35 0.05 0.17 0.00 0.06 0.00 0.00 58.65 59.29 1pu3 h GLN 8 Cb 0.38 0.18 -0.06 0.00 0.30 0.00 0.00 27.48 28.28 1pu3 h GLN 8 CO -0.28 -0.53 0.56 0.87 -0.67 0.00 0.00 178.83 178.79 1pu3 h LYS 9 N -0.82 0.45 0.00 1.46 1.57 -1.53 0.63 116.57 118.32 1pu3 h LYS 9 Ca -0.07 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1pu3 h LYS 9 Cb 0.66 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1pu3 h LYS 9 CO 0.07 0.30 -0.90 1.63 -0.57 0.00 0.00 179.45 179.98 1pu3 n LYS 10 N -4.51 0.30 0.00 3.15 5.02 -1.02 -4.51 118.16 116.60 1pu3 n LYS 10 Ca 0.17 0.03 0.00 0.00 -2.02 0.00 0.00 58.31 56.49 1pu3 n LYS 10 Cb 0.60 -1.63 0.00 0.00 -0.02 0.00 0.00 35.03 33.98 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 -2.03 0.00 -3.51 2.13 8.25 0.02 -4.71 115.22 115.36 1pu3 n HIS 11 Ca 0.02 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.07 1pu3 n HIS 11 Cb 0.44 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.45 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 5.28 0.13 1.59 -1.09 0.21 0.40 121.20 127.37 1pu3 s ILE 12 Ca 0.00 -0.33 0.04 0.00 -2.23 0.00 0.00 60.65 58.13 1pu3 s ILE 12 Cb 0.00 -3.77 -0.04 0.00 -1.58 0.00 0.00 42.46 37.06 1pu3 s ILE 12 CO 0.00 -0.09 -0.10 0.28 -1.23 0.00 0.00 174.94 173.80 1pu3 s THR 13 N 1.71 1.09 -0.51 2.92 -1.32 -0.64 -4.76 115.64 114.14 1pu3 s THR 13 Ca 0.06 -1.98 0.13 0.00 -1.21 0.00 0.00 61.69 58.68 1pu3 s THR 13 Cb -0.18 -1.76 0.37 0.00 -1.51 0.00 0.00 72.50 69.43 1pu3 s THR 13 CO 0.10 -0.73 1.30 -0.46 -2.21 0.00 0.00 174.62 172.62 1pu3 n ASN 14 N -0.06 3.21 -4.10 8.08 6.94 -1.26 -2.88 115.26 125.19 1pu3 n ASN 14 Ca -0.11 -2.47 -0.20 0.00 -0.02 0.00 0.00 54.58 51.78 1pu3 n ASN 14 Cb 0.60 -0.35 -0.14 0.00 -2.36 0.00 0.00 39.78 37.53 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 -1.84 0.97 -0.19 5.53 -1.32 -1.26 -5.01 115.64 112.51 1pu3 s THR 15 Ca 0.30 -0.77 0.16 0.00 -1.21 0.00 0.00 61.69 60.17 1pu3 s THR 15 Cb 0.21 -0.86 0.08 0.00 -1.51 0.00 0.00 72.50 70.42 1pu3 s THR 15 CO 0.11 0.09 1.41 0.03 -2.21 0.00 0.00 174.62 174.04 1pu3 h ARG 16 N 5.32 0.00 -4.09 7.08 2.47 -1.96 -3.40 114.38 119.81 1pu3 h ARG 16 Ca -0.35 0.00 -0.71 0.00 -1.26 0.00 0.00 59.98 57.65 1pu3 h ARG 16 Cb 1.18 0.00 -0.32 0.00 -1.65 0.00 0.00 29.97 29.17 1pu3 h ARG 16 CO 0.46 0.41 -0.38 0.34 0.56 0.00 0.00 179.97 181.36 1pu3 s ASP 17 N -6.35 5.53 0.24 7.04 -1.08 -1.26 -4.80 116.67 115.99 1pu3 s ASP 17 Ca 0.04 -2.31 -0.30 0.00 -0.52 0.00 0.00 52.55 49.46 1pu3 s ASP 17 Cb 0.07 -1.93 -0.09 0.00 -1.46 0.00 0.00 42.92 39.51 1pu3 s ASP 17 CO 0.74 -0.54 1.12 -0.69 0.52 0.00 0.00 175.17 176.32 1pu3 s VAL 18 N 0.75 3.57 -1.20 1.11 1.01 -1.26 -4.91 120.40 119.48 1pu3 s VAL 18 Ca 0.11 1.48 -0.08 0.00 0.00 0.00 0.00 61.98 63.49 1pu3 s VAL 18 Cb -0.22 -3.94 -0.12 0.00 0.00 0.00 0.00 36.38 32.10 1pu3 s VAL 18 CO -0.03 0.31 2.93 -0.67 0.00 0.00 0.00 175.10 177.65 1pu3 n ASP 19 N 1.68 7.45 -0.09 3.32 2.03 -1.26 -4.75 116.55 124.93 1pu3 n ASP 19 Ca 0.01 -2.50 -0.06 0.00 0.52 0.00 0.00 54.79 52.75 1pu3 n ASP 19 Cb 0.45 -1.45 0.00 0.00 -0.72 0.00 0.00 41.12 39.41 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pu3 n ASP 21 N -5.37 0.00 0.00 0.00 5.75 -1.26 -0.24 116.55 115.43 1pu3 n ASP 21 Ca 0.01 -0.83 0.00 0.00 -0.01 0.00 0.00 54.79 53.96 1pu3 n ASP 21 Cb 0.28 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.37 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 -0.75 2.47 -0.21 -1.12 5.15 -0.47 -4.62 115.26 115.71 1pu3 n ASN 22 Ca 0.07 0.00 -0.08 0.00 -0.60 0.00 0.00 54.58 53.97 1pu3 n ASN 22 Cb 0.03 0.00 0.02 0.00 -0.53 0.00 0.00 39.78 39.30 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 0.00 1.24 0.00 -1.44 2.04 -0.26 -2.72 117.51 116.37 1pu3 h ILE 23 Ca 0.00 -0.79 0.00 0.00 1.00 0.00 0.00 64.86 65.07 1pu3 h ILE 23 Cb 0.81 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 37.54 1pu3 h ILE 23 CO 0.00 0.30 0.00 0.18 0.00 0.00 0.00 178.15 178.63 1pu3 n LEU 24 N -4.43 0.08 -0.05 1.44 4.77 0.67 -2.51 117.00 116.97 1pu3 n LEU 24 Ca 0.03 0.51 0.15 0.00 -0.03 0.00 0.00 56.01 56.67 1pu3 n LEU 24 Cb 0.20 -0.49 0.70 0.00 -2.33 0.00 0.00 43.42 41.49 1pu3 n LEU 24 CO 0.40 -0.09 0.95 -1.20 -1.33 0.00 0.00 177.39 176.12 1pu3 n SER 25 N -1.58 0.20 -4.68 -1.43 7.64 -1.02 -0.64 113.62 112.10 1pu3 n SER 25 Ca 0.06 -0.34 -0.29 0.00 1.01 0.00 0.00 58.87 59.31 1pu3 n SER 25 Cb 0.30 -0.18 0.15 0.00 -1.01 0.00 0.00 64.21 63.47 1pu3 n SER 25 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 1pu3 s THR 26 N -2.53 1.98 -0.60 0.44 -4.23 -1.04 -4.68 115.64 104.98 1pu3 s THR 26 Ca 0.29 0.00 0.24 0.00 -1.18 0.00 0.00 61.69 61.04 1pu3 s THR 26 Cb 0.20 -2.70 0.25 0.00 1.34 0.00 0.00 72.50 71.60 1pu3 s THR 26 CO 0.47 0.00 1.72 -3.20 -0.54 0.00 0.00 174.62 173.07 1pu3 n ASN 27 N -3.91 0.64 0.06 3.99 5.15 -1.26 0.50 115.26 120.42 1pu3 n ASN 27 Ca 0.07 0.63 -0.03 0.00 -0.60 0.00 0.00 54.58 54.64 1pu3 n ASN 27 Cb 0.59 -0.77 0.19 0.00 -0.53 0.00 0.00 39.78 39.26 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 0.37 0.00 1.20 5.85 -1.91 -3.35 115.31 117.47 1pu3 h LEU 28 Ca 0.00 -0.15 -0.12 0.00 0.84 0.00 0.00 57.88 58.44 1pu3 h LEU 28 Cb 0.46 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.36 1pu3 h LEU 28 CO 0.00 0.72 -1.47 0.49 -0.34 0.00 0.00 178.44 177.84 1pu3 n PHE 29 N -4.04 0.00 -3.54 1.25 3.72 -1.07 -5.04 117.46 108.74 1pu3 n PHE 29 Ca -0.01 0.00 -0.22 0.00 -0.05 0.00 0.00 57.45 57.16 1pu3 n PHE 29 Cb 0.47 -0.32 0.08 0.00 -0.94 0.00 0.00 39.48 38.77 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 -2.73 -2.71 -3.13 1.38 -0.00 0.18 -3.66 115.22 104.55 1pu3 n HIS 30 Ca -0.15 0.97 -0.04 0.00 0.46 0.00 0.00 57.72 58.97 1pu3 n HIS 30 Cb 0.66 -4.91 0.01 0.00 -0.12 0.00 0.00 29.99 25.63 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pu3 n LYS 32 N -2.04 -1.59 0.16 0.00 2.85 -1.24 -4.74 118.16 111.55 1pu3 n LYS 32 Ca -0.02 -1.76 -0.10 0.00 -1.05 0.00 0.00 58.31 55.38 1pu3 n LYS 32 Cb 0.53 -1.28 -0.05 0.00 -0.65 0.00 0.00 35.03 33.57 1pu3 n LYS 32 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1pu3 h ASP 33 N -1.80 -0.40 -5.07 -5.58 3.58 -1.95 -3.44 116.42 101.76 1pu3 h ASP 33 Ca -0.38 -0.09 -0.14 0.00 0.42 0.00 0.00 57.03 56.84 1pu3 h ASP 33 Cb 1.07 0.10 -0.18 0.00 1.72 0.00 0.00 39.33 42.04 1pu3 h ASP 33 CO 0.26 0.05 -0.60 -0.54 -2.88 0.00 0.00 179.24 175.54 1pu3 s LYS 34 N -3.52 0.50 -0.21 0.28 1.02 -1.26 -1.48 119.74 115.08 1pu3 s LYS 34 Ca -0.10 -0.75 -0.04 0.00 0.02 0.00 0.00 55.97 55.10 1pu3 s LYS 34 Cb 0.01 0.19 0.10 0.00 -0.52 0.00 0.00 37.83 37.60 1pu3 s LYS 34 CO 0.33 -0.11 0.23 1.21 -0.92 0.00 0.00 175.35 176.10 1pu3 s ASN 35 N -1.98 1.28 -0.35 2.83 2.47 0.86 -4.98 114.94 115.06 1pu3 s ASN 35 Ca -0.07 -0.18 -0.26 0.00 0.42 0.00 0.00 52.86 52.76 1pu3 s ASN 35 Cb -0.03 0.44 0.01 0.00 -1.45 0.00 0.00 41.25 40.23 1pu3 s ASN 35 CO -0.04 -0.32 0.94 -0.89 -3.72 0.00 0.00 177.10 173.07 1pu3 s THR 36 N 2.34 4.59 0.31 -5.21 2.01 -1.26 -0.94 115.64 117.49 1pu3 s THR 36 Ca 0.07 1.29 -0.02 0.00 0.31 0.00 0.00 61.69 63.34 1pu3 s THR 36 Cb -0.16 -4.33 -0.04 0.00 0.01 0.00 0.00 72.50 67.98 1pu3 s THR 36 CO -0.12 -0.50 0.54 -0.36 -0.69 0.00 0.00 174.62 173.49 1pu3 s PHE 37 N 3.45 3.49 -0.22 4.92 0.40 0.14 -4.72 117.98 125.46 1pu3 s PHE 37 Ca 0.39 0.48 -0.01 0.00 -0.60 0.00 0.00 56.93 57.19 1pu3 s PHE 37 Cb -0.12 -1.99 0.02 0.00 0.51 0.00 0.00 43.02 41.44 1pu3 s PHE 37 CO 0.18 0.16 -0.11 0.42 0.70 0.00 0.00 175.22 176.56 1pu3 s ILE 38 N -2.18 2.64 -1.24 0.64 1.01 0.16 -0.62 121.20 121.61 1pu3 s ILE 38 Ca 0.42 -0.90 -0.19 0.00 0.00 0.00 0.00 60.65 59.98 1pu3 s ILE 38 Cb -0.10 -2.24 0.05 0.00 0.01 0.00 0.00 42.46 40.19 1pu3 s ILE 38 CO 0.33 0.37 1.71 -0.47 0.00 0.00 0.00 174.94 176.88 1pu3 s TYR 39 N 1.34 2.67 -0.08 3.97 5.04 0.15 -1.61 117.35 128.82 1pu3 s TYR 39 Ca 0.03 -1.33 -0.30 0.00 -2.44 0.00 0.00 57.07 53.03 1pu3 s TYR 39 Cb -0.15 -4.69 0.11 0.00 0.35 0.00 0.00 41.96 37.58 1pu3 s TYR 39 CO -0.08 -1.79 0.93 -1.12 -1.34 0.00 0.00 175.55 172.15 1pu3 s SER 40 N 4.55 -0.38 0.63 4.32 0.01 -1.14 -4.31 113.70 117.38 1pu3 s SER 40 Ca 0.54 0.24 -0.13 0.00 1.31 0.00 0.00 55.95 57.91 1pu3 s SER 40 Cb 0.03 0.35 -0.02 0.00 0.21 0.00 0.00 66.02 66.59 1pu3 s SER 40 CO 0.05 -0.48 1.04 -0.13 0.41 0.00 0.00 173.24 174.13 1pu3 s ARG 41 N -2.02 3.29 0.44 12.44 1.81 -1.26 -4.22 118.95 129.43 1pu3 s ARG 41 Ca 0.01 0.97 0.11 0.00 -1.72 0.00 0.00 55.73 55.10 1pu3 s ARG 41 Cb -0.01 -2.04 0.99 0.00 -0.45 0.00 0.00 34.95 33.45 1pu3 s ARG 41 CO -0.03 -0.82 2.04 -1.00 -0.68 0.00 0.00 175.30 174.82 1pu3 h PRO 42 N -0.15 0.40 0.09 3.54 0.13 -1.97 -2.94 132.00 131.09 1pu3 h PRO 42 Ca -0.45 -0.02 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1pu3 h PRO 42 Cb 1.20 -0.09 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1pu3 h PRO 42 CO 0.59 0.26 -0.04 0.93 -0.23 0.00 0.00 178.00 179.51 1pu3 h GLU 43 N 0.41 -0.11 0.00 0.86 4.39 -1.98 0.28 114.58 118.43 1pu3 h GLU 43 Ca 0.18 0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.88 1pu3 h GLU 43 Cb 0.20 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.87 1pu3 h GLU 43 CO -0.04 0.40 -0.00 -1.00 -1.16 0.00 0.00 179.01 177.21 1pu3 h PRO 44 N -0.72 0.00 0.07 2.33 0.13 -1.95 0.76 132.00 132.61 1pu3 h PRO 44 Ca -0.01 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.80 1pu3 h PRO 44 Cb 0.57 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.67 1pu3 h PRO 44 CO 0.02 0.00 -1.73 0.28 -0.23 0.00 0.00 178.00 176.34 1pu3 h VAL 45 N 0.00 0.88 -0.12 1.56 2.07 -1.35 -3.30 116.25 115.99 1pu3 h VAL 45 Ca -0.00 -2.64 -0.06 0.00 0.82 0.00 0.00 66.70 64.82 1pu3 h VAL 45 Cb 0.10 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.40 1pu3 h VAL 45 CO 0.00 0.71 -0.22 0.50 0.02 0.00 0.00 177.57 178.58 1pu3 h LYS 46 N 0.04 0.20 0.00 1.57 3.64 0.25 -2.45 116.57 119.82 1pu3 h LYS 46 Ca -0.31 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 1pu3 h LYS 46 Cb 2.01 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 33.81 1pu3 h LYS 46 CO 0.10 0.42 0.00 0.00 -2.27 0.00 0.00 179.45 177.70 1pu3 h ALA 47 N 1.59 1.00 -0.19 5.00 0.00 -0.94 -1.50 119.26 124.21 1pu3 h ALA 47 Ca 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1pu3 h ALA 47 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1pu3 h ALA 47 CO 0.03 0.00 -0.21 0.82 0.00 0.00 0.00 179.25 179.90 1pu3 h ILE 48 N 0.00 1.23 -0.59 0.00 2.04 -1.54 -2.59 117.51 116.07 1pu3 h ILE 48 Ca 0.00 -1.08 0.00 0.00 1.00 0.00 0.00 64.86 64.78 1pu3 h ILE 48 Cb 0.25 1.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.65 1pu3 h ILE 48 CO 0.00 0.34 0.00 0.00 0.00 0.00 0.00 178.15 178.49 1pu3 s LYS 50 N -1.22 3.49 0.00 0.00 2.20 -0.98 -0.91 119.74 122.32 1pu3 s LYS 50 Ca 0.45 2.07 0.00 0.00 -0.36 0.00 0.00 55.97 58.13 1pu3 s LYS 50 Cb 0.24 -4.26 0.00 0.00 -1.51 0.00 0.00 37.83 32.30 1pu3 s LYS 50 CO 0.33 -1.69 0.00 0.41 -0.36 0.00 0.00 175.35 174.04 1pu3 n GLY 51 N 5.28 0.36 3.29 5.54 0.00 -1.26 -5.03 105.19 113.36 1pu3 n GLY 51 Ca 0.25 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.82 1pu3 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pu3 s ILE 52 N -2.00 5.17 -0.10 -0.61 -1.09 -0.09 -4.89 121.20 117.58 1pu3 s ILE 52 Ca 0.00 -2.14 -0.22 0.00 -2.23 0.00 0.00 60.65 56.06 1pu3 s ILE 52 Cb 0.00 -4.26 -0.28 0.00 -1.58 0.00 0.00 42.46 36.35 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 5.31 1.39 -3.62 2.92 5.03 -1.86 0.28 117.51 126.97 1pu3 h ILE 53 Ca -0.06 -2.41 -0.51 0.00 -0.12 0.00 0.00 64.86 61.75 1pu3 h ILE 53 Cb 1.05 3.02 0.01 0.00 -3.03 0.00 0.00 36.82 37.87 1pu3 h ILE 53 CO 0.85 0.64 0.47 0.00 -0.68 0.00 0.00 178.15 179.43 1pu3 s ALA 54 N -2.38 3.38 -0.55 1.87 0.00 -1.26 0.13 121.76 122.95 1pu3 s ALA 54 Ca -0.18 0.82 -0.31 0.00 0.00 0.00 0.00 51.96 52.29 1pu3 s ALA 54 Cb 0.01 -3.34 -0.12 0.00 0.00 0.00 0.00 23.12 19.67 1pu3 s ALA 54 CO 0.75 -0.18 2.39 0.45 0.00 0.00 0.00 175.76 179.18 1pu3 n SER 55 N 2.08 1.81 -3.80 0.00 2.88 -1.21 -4.47 113.62 110.91 1pu3 n SER 55 Ca 0.02 0.02 -0.15 0.00 -1.33 0.00 0.00 58.87 57.43 1pu3 n SER 55 Cb 0.46 -1.31 -0.16 0.00 -0.75 0.00 0.00 64.21 62.45 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 7.61 0.04 -0.17 -1.46 2.20 0.43 -4.92 119.74 123.47 1pu3 s LYS 56 Ca 1.11 0.12 -0.29 0.00 -0.36 0.00 0.00 55.97 56.55 1pu3 s LYS 56 Cb -0.69 -0.24 -0.01 0.00 -1.51 0.00 0.00 37.83 35.37 1pu3 s LYS 56 CO 0.40 -0.12 1.27 -0.80 -0.36 0.00 0.00 175.35 175.74 1pu3 s ASN 57 N 0.81 6.94 -0.05 1.43 0.01 -1.26 -0.23 114.94 122.59 1pu3 s ASN 57 Ca -0.07 1.69 0.06 0.00 -0.71 0.00 0.00 52.86 53.83 1pu3 s ASN 57 Cb -0.10 -2.54 -0.01 0.00 0.41 0.00 0.00 41.25 39.01 1pu3 s ASN 57 CO -0.02 -0.77 -0.22 0.68 -1.51 0.00 0.00 177.10 175.26 1pu3 s VAL 58 N 3.52 1.79 -0.11 1.60 -7.23 0.07 -4.94 120.40 115.10 1pu3 s VAL 58 Ca 0.55 -0.93 -0.12 0.00 -1.81 0.00 0.00 61.98 59.67 1pu3 s VAL 58 Cb -0.22 -1.52 -0.05 0.00 0.56 0.00 0.00 36.38 35.16 1pu3 s VAL 58 CO 0.15 0.50 0.28 -0.22 -0.31 0.00 0.00 175.10 175.50 1pu3 s LEU 59 N -0.15 4.34 0.37 1.32 1.98 -1.26 -0.54 118.68 124.75 1pu3 s LEU 59 Ca -0.02 0.61 -0.26 0.00 -2.89 0.00 0.00 54.13 51.57 1pu3 s LEU 59 Cb -0.12 -2.34 -0.09 0.00 0.66 0.00 0.00 46.19 44.30 1pu3 s LEU 59 CO 0.02 0.24 1.16 0.42 -1.89 0.00 0.00 176.35 176.31 1pu3 s THR 60 N -0.34 3.22 0.06 3.68 -4.23 -0.45 -4.92 115.64 112.68 1pu3 s THR 60 Ca 0.18 1.08 0.28 0.00 -1.18 0.00 0.00 61.69 62.05 1pu3 s THR 60 Cb -0.14 -3.63 0.32 0.00 1.34 0.00 0.00 72.50 70.40 1pu3 s THR 60 CO 0.06 0.14 1.88 0.71 -0.54 0.00 0.00 174.62 176.87 1pu3 h THR 61 N 2.54 0.24 -3.39 3.99 1.35 -1.97 -3.43 112.91 112.24 1pu3 h THR 61 Ca -0.48 -0.83 -0.40 0.00 -0.55 0.00 0.00 66.41 64.15 1pu3 h THR 61 Cb 1.23 1.67 -0.16 0.00 -1.73 0.00 0.00 68.15 69.15 1pu3 h THR 61 CO 0.64 0.10 -0.74 -0.44 -0.25 0.00 0.00 175.52 174.82 1pu3 s SER 62 N -5.96 2.05 -0.04 5.36 0.01 -1.26 -5.07 113.70 108.79 1pu3 s SER 62 Ca 0.01 -0.91 -0.22 0.00 1.31 0.00 0.00 55.95 56.14 1pu3 s SER 62 Cb 0.09 -0.07 -0.04 0.00 0.21 0.00 0.00 66.02 66.21 1pu3 s SER 62 CO 0.60 -0.20 0.66 -1.61 0.41 0.00 0.00 173.24 173.10 1pu3 s GLU 63 N -3.15 4.41 0.34 12.44 8.01 -1.26 -4.18 118.70 135.31 1pu3 s GLU 63 Ca 0.14 0.83 0.07 0.00 0.01 0.00 0.00 54.97 56.02 1pu3 s GLU 63 Cb -0.02 -3.41 -0.02 0.00 -4.31 0.00 0.00 34.13 26.37 1pu3 s GLU 63 CO 0.03 0.18 0.35 -0.06 0.01 0.00 0.00 175.26 175.77 1pu3 s PHE 64 N 0.41 2.94 -0.71 1.61 0.40 0.55 -4.69 117.98 118.49 1pu3 s PHE 64 Ca 0.35 -0.29 -0.25 0.00 -0.60 0.00 0.00 56.93 56.13 1pu3 s PHE 64 Cb -0.18 -1.89 0.05 0.00 0.51 0.00 0.00 43.02 41.51 1pu3 s PHE 64 CO 0.18 0.10 1.16 0.71 0.70 0.00 0.00 175.22 178.07 1pu3 s TYR 65 N -2.28 2.44 -0.09 0.36 2.02 -1.26 -1.65 117.35 116.88 1pu3 s TYR 65 Ca 0.43 -0.26 -0.05 0.00 -0.37 0.00 0.00 57.07 56.82 1pu3 s TYR 65 Cb -0.07 -4.50 -0.04 0.00 -0.40 0.00 0.00 41.96 36.95 1pu3 s TYR 65 CO 0.28 -1.91 0.13 -0.51 -1.57 0.00 0.00 175.55 171.97 1pu3 s LEU 66 N 5.08 4.30 -0.23 -1.29 1.43 0.31 0.29 118.68 128.56 1pu3 s LEU 66 Ca 0.30 0.40 -0.00 0.00 -1.03 0.00 0.00 54.13 53.80 1pu3 s LEU 66 Cb -0.11 -2.17 0.06 0.00 0.03 0.00 0.00 46.19 44.01 1pu3 s LEU 66 CO 0.13 0.37 -0.01 -0.44 0.23 0.00 0.00 176.35 176.63 1pu3 s SER 67 N -1.23 3.62 -0.32 2.29 0.01 0.20 -1.62 113.70 116.66 1pu3 s SER 67 Ca 0.18 -1.14 -0.12 0.00 1.31 0.00 0.00 55.95 56.18 1pu3 s SER 67 Cb -0.12 -0.99 -0.02 0.00 0.21 0.00 0.00 66.02 65.09 1pu3 s SER 67 CO 0.07 -0.28 0.22 -0.62 0.41 0.00 0.00 173.24 173.04 1pu3 s ASP 68 N 1.54 5.98 -0.27 2.44 2.15 0.33 0.28 116.67 129.11 1pu3 s ASP 68 Ca -0.03 -0.33 -0.20 0.00 0.43 0.00 0.00 52.55 52.42 1pu3 s ASP 68 Cb -0.18 -2.11 -0.02 0.00 -0.30 0.00 0.00 42.92 40.31 1pu3 s ASP 68 CO -0.08 -0.18 0.60 0.00 -0.17 0.00 0.00 175.17 175.33 1pu3 s ASN 70 N 1.54 2.17 0.25 0.00 2.20 -0.51 -0.10 114.94 120.49 1pu3 s ASN 70 Ca 0.25 -0.40 -0.30 0.00 -0.94 0.00 0.00 52.86 51.47 1pu3 s ASN 70 Cb -0.15 -0.21 -0.10 0.00 -2.00 0.00 0.00 41.25 38.79 1pu3 s ASN 70 CO 0.10 0.18 1.40 0.54 -2.94 0.00 0.00 177.10 176.38 1pu3 s VAL 71 N -0.59 2.75 0.00 3.54 0.11 -0.55 -1.01 120.40 124.67 1pu3 s VAL 71 Ca 0.06 0.65 0.00 0.00 -2.93 0.00 0.00 61.98 59.76 1pu3 s VAL 71 Cb -0.08 -3.41 0.00 0.00 -1.53 0.00 0.00 36.38 31.36 1pu3 s VAL 71 CO 0.00 0.11 0.00 0.35 -3.33 0.00 0.00 175.10 172.23 1pu3 n THR 72 N 2.17 0.00 -0.05 5.04 -2.24 -0.49 -4.88 114.28 113.84 1pu3 n THR 72 Ca 0.06 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.83 1pu3 n THR 72 Cb 0.41 -0.04 -0.12 0.00 -2.10 0.00 0.00 70.33 68.49 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 1.46 -4.41 3.42 7.64 -1.26 -4.95 113.62 115.51 1pu3 n SER 73 Ca 0.00 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.55 1pu3 n SER 73 Cb 0.00 1.19 -0.14 0.00 -1.01 0.00 0.00 64.21 64.25 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 1pu3 s ARG 74 N -2.64 3.22 0.11 1.43 3.52 -1.26 -5.07 118.95 118.26 1pu3 s ARG 74 Ca -0.07 -0.66 -0.34 0.00 -0.13 0.00 0.00 55.73 54.53 1pu3 s ARG 74 Cb 0.06 -2.61 -0.14 0.00 -1.56 0.00 0.00 34.95 30.70 1pu3 s ARG 74 CO 0.61 0.32 1.59 -2.30 -0.81 0.00 0.00 175.30 174.71 1pu3 n PRO 75 N 3.23 2.03 -1.08 5.12 -0.02 -1.26 -0.75 135.00 142.28 1pu3 n PRO 75 Ca -0.18 0.73 -0.03 0.00 -2.02 0.00 0.00 63.50 62.01 1pu3 n PRO 75 Cb 0.53 -2.50 -0.01 0.00 -0.02 0.00 0.00 33.50 31.50 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 -1.41 3.34 0.17 0.00 2.20 0.07 -4.78 119.74 119.33 1pu3 s LYS 77 Ca 0.00 -0.64 0.05 0.00 -0.36 0.00 0.00 55.97 55.02 1pu3 s LYS 77 Cb 0.00 -2.67 -0.05 0.00 -1.51 0.00 0.00 37.83 33.60 1pu3 s LYS 77 CO 0.00 0.28 -0.11 0.71 -0.36 0.00 0.00 175.35 175.87 1pu3 s TYR 78 N 0.19 1.40 0.15 4.03 2.02 -1.26 -1.39 117.35 122.49 1pu3 s TYR 78 Ca -0.06 -0.71 0.04 0.00 -0.37 0.00 0.00 57.07 55.96 1pu3 s TYR 78 Cb -0.15 -0.69 -0.05 0.00 -0.40 0.00 0.00 41.96 40.67 1pu3 s TYR 78 CO 0.04 0.16 -0.07 0.21 -1.57 0.00 0.00 175.55 174.32 1pu3 s LYS 79 N -3.72 1.07 0.30 -0.62 2.47 -0.18 -4.60 119.74 114.46 1pu3 s LYS 79 Ca 0.19 -1.47 -0.06 0.00 -1.56 0.00 0.00 55.97 53.07 1pu3 s LYS 79 Cb 0.02 -0.52 -0.05 0.00 -1.46 0.00 0.00 37.83 35.81 1pu3 s LYS 79 CO 0.03 0.02 0.57 -0.51 0.16 0.00 0.00 175.35 175.62 1pu3 s LEU 80 N -3.17 4.04 -0.30 5.43 1.43 -1.26 -1.43 118.68 123.42 1pu3 s LEU 80 Ca 0.18 0.76 0.00 0.00 -1.03 0.00 0.00 54.13 54.05 1pu3 s LEU 80 Cb 0.04 -3.58 0.09 0.00 0.03 0.00 0.00 46.19 42.77 1pu3 s LEU 80 CO 0.01 -0.21 0.06 -0.75 0.23 0.00 0.00 176.35 175.69 1pu3 s LYS 81 N -3.56 1.00 -0.33 1.70 2.20 0.77 -4.94 119.74 116.59 1pu3 s LYS 81 Ca 0.45 -1.19 -0.13 0.00 -0.36 0.00 0.00 55.97 54.73 1pu3 s LYS 81 Cb -0.11 -2.34 -0.02 0.00 -1.51 0.00 0.00 37.83 33.85 1pu3 s LYS 81 CO 0.30 -0.90 0.27 0.15 -0.36 0.00 0.00 175.35 174.80 1pu3 s LYS 82 N 1.45 3.61 0.08 4.03 1.02 -1.26 -0.52 119.74 128.15 1pu3 s LYS 82 Ca 0.07 -0.51 -0.15 0.00 0.02 0.00 0.00 55.97 55.40 1pu3 s LYS 82 Cb -0.18 -3.78 0.03 0.00 -0.52 0.00 0.00 37.83 33.38 1pu3 s LYS 82 CO -0.18 -0.41 0.36 -1.54 -0.92 0.00 0.00 175.35 172.66 1pu3 s SER 83 N 1.73 -0.18 -0.30 2.83 1.04 -0.64 -5.04 113.70 113.14 1pu3 s SER 83 Ca 0.08 -0.25 -0.07 0.00 0.48 0.00 0.00 55.95 56.20 1pu3 s SER 83 Cb -0.17 0.42 0.01 0.00 0.10 0.00 0.00 66.02 66.39 1pu3 s SER 83 CO 0.11 -0.74 0.08 -0.89 0.98 0.00 0.00 173.24 172.78 1pu3 s THR 84 N -3.20 3.90 0.08 2.02 2.01 -1.26 -0.53 115.64 118.67 1pu3 s THR 84 Ca -0.01 -0.76 -0.13 0.00 0.31 0.00 0.00 61.69 61.10 1pu3 s THR 84 Cb 0.01 -3.04 0.02 0.00 0.01 0.00 0.00 72.50 69.50 1pu3 s THR 84 CO -0.08 0.05 0.30 0.21 -0.69 0.00 0.00 174.62 174.42 1pu3 s ASN 85 N 1.48 -0.09 0.99 3.53 3.84 -0.66 -4.83 114.94 119.20 1pu3 s ASN 85 Ca 0.02 -0.37 -0.14 0.00 0.21 0.00 0.00 52.86 52.58 1pu3 s ASN 85 Cb -0.17 0.39 0.18 0.00 -0.55 0.00 0.00 41.25 41.10 1pu3 s ASN 85 CO 0.02 -0.73 1.13 -0.54 -2.79 0.00 0.00 177.10 174.19 1pu3 s LYS 86 N -3.38 0.47 0.02 0.43 1.02 -1.26 -0.33 119.74 116.72 1pu3 s LYS 86 Ca 0.01 0.27 -0.17 0.00 0.02 0.00 0.00 55.97 56.09 1pu3 s LYS 86 Cb 0.02 -1.76 0.03 0.00 -0.52 0.00 0.00 37.83 35.60 1pu3 s LYS 86 CO -0.09 -2.65 0.38 -0.59 -0.92 0.00 0.00 175.35 171.49 1pu3 s PHE 87 N -3.16 -0.23 -0.24 3.18 -0.12 -1.26 0.59 117.98 116.74 1pu3 s PHE 87 Ca 0.66 0.24 -0.10 0.00 -0.05 0.00 0.00 56.93 57.68 1pu3 s PHE 87 Cb -0.15 0.17 -0.05 0.00 -0.63 0.00 0.00 43.02 42.37 1pu3 s PHE 87 CO 0.55 -0.51 0.15 0.00 -0.05 0.00 0.00 175.22 175.36 1pu3 s VAL 89 N 1.03 2.06 -0.54 0.00 -7.23 0.30 -1.39 120.40 114.63 1pu3 s VAL 89 Ca 0.07 -1.17 -0.26 0.00 -1.81 0.00 0.00 61.98 58.81 1pu3 s VAL 89 Cb -0.13 -1.72 0.03 0.00 0.56 0.00 0.00 36.38 35.12 1pu3 s VAL 89 CO 0.04 0.53 1.06 -0.89 -0.31 0.00 0.00 175.10 175.53 1pu3 s THR 90 N -0.65 4.24 -0.15 5.32 2.01 0.92 -0.75 115.64 126.57 1pu3 s THR 90 Ca 0.10 0.70 -0.16 0.00 0.31 0.00 0.00 61.69 62.65 1pu3 s THR 90 Cb -0.10 -4.60 -0.04 0.00 0.01 0.00 0.00 72.50 67.76 1pu3 s THR 90 CO -0.00 -1.15 0.38 0.00 -0.69 0.00 0.00 174.62 173.16 1pu3 s GLU 92 N 0.60 0.13 -1.62 0.00 2.12 -0.64 -0.43 118.70 118.87 1pu3 s GLU 92 Ca 0.21 0.23 -0.01 0.00 0.36 0.00 0.00 54.97 55.75 1pu3 s GLU 92 Cb -0.14 0.01 0.00 0.00 0.26 0.00 0.00 34.13 34.26 1pu3 s GLU 92 CO 0.07 -0.06 0.12 0.09 -0.54 0.00 0.00 175.26 174.94 1pu3 n ASN 93 N 3.32 -5.58 -0.49 -1.70 3.02 0.12 -1.53 115.26 112.42 1pu3 n ASN 93 Ca -0.16 -0.04 -0.06 0.00 -0.03 0.00 0.00 54.58 54.28 1pu3 n ASN 93 Cb 0.57 -4.63 -0.03 0.00 -0.61 0.00 0.00 39.78 35.08 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 -3.19 -0.64 -4.24 3.52 6.02 0.97 -4.90 117.38 114.92 1pu3 n GLN 94 Ca -0.20 0.65 -0.18 0.00 -0.01 0.00 0.00 57.00 57.26 1pu3 n GLN 94 Cb 0.66 -4.45 -0.15 0.00 1.02 0.00 0.00 30.24 27.32 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 -2.14 0.61 -0.41 -1.58 0.00 -0.58 -4.07 121.76 113.59 1pu3 s ALA 95 Ca 0.00 -0.24 -0.27 0.00 0.00 0.00 0.00 51.96 51.45 1pu3 s ALA 95 Cb 0.00 -0.22 -0.05 0.00 0.00 0.00 0.00 23.12 22.85 1pu3 s ALA 95 CO 0.00 0.11 2.14 -2.14 0.00 0.00 0.00 175.76 175.87 1pu3 s PRO 96 N 0.12 2.70 -0.01 0.00 0.02 -1.26 -1.61 135.00 134.95 1pu3 s PRO 96 Ca -0.01 1.43 0.14 0.00 0.02 0.00 0.00 61.00 62.58 1pu3 s PRO 96 Cb -0.06 -4.42 -0.20 0.00 0.02 0.00 0.00 34.50 29.84 1pu3 s PRO 96 CO -0.00 -2.60 0.37 1.33 -0.33 0.00 0.00 177.00 175.77 1pu3 n VAL 97 N 7.68 0.00 -3.90 3.83 0.24 -0.94 -3.74 118.33 121.51 1pu3 n VAL 97 Ca 0.29 -0.29 -0.11 0.00 -2.04 0.00 0.00 64.34 62.19 1pu3 n VAL 97 Cb 0.50 0.37 -0.13 0.00 -1.47 0.00 0.00 33.84 33.11 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 -2.83 0.07 -0.18 6.34 3.76 -1.16 -3.02 115.29 118.27 1pu3 s HIS 98 Ca -0.03 -0.14 -0.07 0.00 -0.15 0.00 0.00 55.06 54.67 1pu3 s HIS 98 Cb 0.09 -0.06 -0.04 0.00 1.11 0.00 0.00 32.58 33.69 1pu3 s HIS 98 CO 0.59 -0.07 0.04 0.12 -0.85 0.00 0.00 174.74 174.57 1pu3 s PHE 99 N -0.47 3.21 0.00 1.40 5.36 -1.26 -0.06 117.98 126.16 1pu3 s PHE 99 Ca -0.05 0.01 0.00 0.00 -0.96 0.00 0.00 56.93 55.92 1pu3 s PHE 99 Cb -0.03 -2.05 0.00 0.00 -0.34 0.00 0.00 43.02 40.59 1pu3 s PHE 99 CO -0.00 0.12 0.00 0.28 -1.46 0.00 0.00 175.22 174.16 1pu3 n VAL 100 N 3.52 0.00 -3.95 3.12 0.31 -0.49 -4.89 118.33 115.95 1pu3 n VAL 100 Ca -0.17 0.38 0.02 0.00 -0.01 0.00 0.00 64.34 64.56 1pu3 n VAL 100 Cb 0.52 -1.27 0.01 0.00 -0.91 0.00 0.00 33.84 32.19 1pu3 n VAL 100 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pu3 n GLY 101 N 1.92 0.38 3.78 2.92 0.00 -1.13 -4.99 105.19 108.06 1pu3 n GLY 101 Ca 0.00 -0.97 -0.25 0.00 0.00 0.00 0.00 46.02 44.80 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 -2.07 4.32 0.00 1.61 -7.23 -1.26 0.60 120.40 116.37 1pu3 s VAL 102 Ca 0.19 -1.25 0.00 0.00 -1.81 0.00 0.00 61.98 59.11 1pu3 s VAL 102 Cb -0.01 -3.24 0.00 0.00 0.56 0.00 0.00 36.38 33.69 1pu3 s VAL 102 CO -0.00 -0.18 0.00 0.61 -0.31 0.00 0.00 175.10 175.21 1pu3 n GLY 103 N -0.55 2.25 3.74 2.32 0.00 0.20 -4.85 105.19 108.30 1pu3 n GLY 103 Ca -0.08 -0.42 -0.08 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.15 0.00 1.61 1.04 -1.26 -4.69 113.70 110.25 1pu3 s SER 104 Ca 0.00 -0.79 0.28 0.00 0.48 0.00 0.00 55.95 55.92 1pu3 s SER 104 Cb 0.00 0.68 1.09 0.00 0.10 0.00 0.00 66.02 67.89 1pu3 s SER 104 CO 0.00 -1.29 1.77 0.00 0.98 0.00 0.00 173.24 174.70