#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 0.95 0.11 3.17 0.00 -1.26 -5.02 119.66 117.62 1pu3 s GLN 2 Ca 0.00 -0.11 -0.18 0.00 -0.00 0.00 0.00 55.36 55.08 1pu3 s GLN 2 Cb 0.00 -1.02 0.06 0.00 0.00 0.00 0.00 33.01 32.05 1pu3 s GLN 2 CO 0.00 -0.14 0.84 -0.40 0.00 0.00 0.00 175.29 175.59 1pu3 n ASP 3 N 4.39 -1.28 -0.27 12.60 5.75 -1.26 -4.96 116.55 131.52 1pu3 n ASP 3 Ca -0.19 -1.62 -0.07 0.00 -0.01 0.00 0.00 54.79 52.91 1pu3 n ASP 3 Cb 0.51 2.07 0.05 0.00 -1.03 0.00 0.00 41.12 42.72 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 1.77 1.17 -0.31 2.11 -0.00 -1.91 0.43 115.95 119.22 1pu3 h TRP 4 Ca -0.20 -0.11 -0.10 0.00 -0.00 0.00 0.00 58.89 58.48 1pu3 h TRP 4 Cb 0.93 -0.34 -0.01 0.00 -0.00 0.00 0.00 29.16 29.74 1pu3 h TRP 4 CO 0.00 0.92 -0.22 -0.07 -0.00 0.00 0.00 178.44 179.06 1pu3 h LEU 5 N 1.09 0.60 -0.12 0.65 -0.00 -1.97 -0.56 115.31 115.00 1pu3 h LEU 5 Ca 0.24 -0.20 -0.23 0.00 -0.00 0.00 0.00 57.88 57.68 1pu3 h LEU 5 Cb 0.28 -0.16 0.01 0.00 -0.00 0.00 0.00 40.66 40.79 1pu3 h LEU 5 CO -0.01 0.82 -0.84 0.74 -0.00 0.00 0.00 178.44 179.15 1pu3 h THR 6 N 0.53 1.27 -0.81 0.22 2.02 -1.87 -3.08 112.91 111.20 1pu3 h THR 6 Ca 0.08 -2.03 0.01 0.00 0.77 0.00 0.00 66.41 65.24 1pu3 h THR 6 Cb 0.68 2.06 -0.04 0.00 -1.74 0.00 0.00 68.15 69.10 1pu3 h THR 6 CO 0.05 0.64 0.53 0.15 0.37 0.00 0.00 175.52 177.26 1pu3 h PHE 7 N 0.52 1.00 0.62 3.16 3.04 -0.67 -3.10 116.94 121.51 1pu3 h PHE 7 Ca -0.07 0.02 -0.02 0.00 3.98 0.00 0.00 57.97 61.88 1pu3 h PHE 7 Cb 1.47 -0.34 -0.01 0.00 2.56 0.00 0.00 35.95 39.64 1pu3 h PHE 7 CO 0.09 0.62 -0.40 1.96 -2.02 0.00 0.00 178.31 178.56 1pu3 h GLN 8 N 1.08 -0.94 -1.04 1.11 4.20 -1.10 -1.17 115.11 117.24 1pu3 h GLN 8 Ca 0.30 0.06 0.27 0.00 0.06 0.00 0.00 58.65 59.35 1pu3 h GLN 8 Cb -0.10 0.21 -0.11 0.00 0.30 0.00 0.00 27.48 27.79 1pu3 h GLN 8 CO -0.07 -0.63 0.65 0.87 -0.67 0.00 0.00 178.83 178.98 1pu3 h LYS 9 N -0.97 0.42 0.00 1.46 1.57 -1.47 0.27 116.57 117.85 1pu3 h LYS 9 Ca -0.08 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 58.61 1pu3 h LYS 9 Cb 0.80 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.00 1pu3 h LYS 9 CO 0.06 0.28 -1.34 1.63 -0.57 0.00 0.00 179.45 179.51 1pu3 n LYS 10 N -4.73 0.62 0.00 3.15 5.02 -1.11 -4.61 118.16 116.51 1pu3 n LYS 10 Ca 0.27 0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.66 1pu3 n LYS 10 Cb 0.87 -1.76 0.00 0.00 -0.02 0.00 0.00 35.03 34.12 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 -2.69 0.00 -3.46 2.13 8.25 -0.46 -4.72 115.22 114.27 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 0.67 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 -0.55 5.17 0.04 1.59 -1.09 0.87 0.39 121.20 127.62 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 -3.94 -0.03 0.00 -1.58 0.00 0.00 42.46 36.92 1pu3 s ILE 12 CO 0.00 -0.37 -0.25 0.28 -1.23 0.00 0.00 174.94 173.36 1pu3 s THR 13 N 1.65 2.03 -1.47 2.92 -1.32 -0.71 -4.82 115.64 113.92 1pu3 s THR 13 Ca 0.04 -1.34 0.13 0.00 -1.21 0.00 0.00 61.69 59.32 1pu3 s THR 13 Cb -0.20 -1.74 0.21 0.00 -1.51 0.00 0.00 72.50 69.26 1pu3 s THR 13 CO 0.09 0.33 1.07 -3.20 -2.21 0.00 0.00 174.62 170.70 1pu3 n ASN 14 N 1.81 2.51 -4.42 8.08 5.15 -1.26 -2.55 115.26 124.58 1pu3 n ASN 14 Ca -0.17 -1.73 -0.34 0.00 -0.60 0.00 0.00 54.58 51.74 1pu3 n ASN 14 Cb 0.52 -0.11 -0.13 0.00 -0.53 0.00 0.00 39.78 39.53 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 -1.08 3.64 0.14 -0.44 -1.32 -1.26 -4.98 115.64 110.34 1pu3 s THR 15 Ca 0.20 -0.43 -0.15 0.00 -1.21 0.00 0.00 61.69 60.10 1pu3 s THR 15 Cb 0.13 -2.61 0.00 0.00 -1.51 0.00 0.00 72.50 68.51 1pu3 s THR 15 CO 0.18 0.46 1.66 -0.09 -2.21 0.00 0.00 174.62 174.62 1pu3 h ARG 16 N 7.24 0.66 -4.00 7.08 9.65 -1.98 -3.28 114.38 129.75 1pu3 h ARG 16 Ca -0.34 -0.14 -0.77 0.00 -1.10 0.00 0.00 59.98 57.63 1pu3 h ARG 16 Cb 1.18 -0.10 -0.25 0.00 -1.39 0.00 0.00 29.97 29.42 1pu3 h ARG 16 CO 0.60 0.65 0.50 0.34 2.80 0.00 0.00 179.97 184.86 1pu3 s ASP 17 N -5.97 7.01 0.14 -3.80 -1.08 -1.26 -4.78 116.67 106.93 1pu3 s ASP 17 Ca -0.13 -3.01 -0.30 0.00 -0.52 0.00 0.00 52.55 48.59 1pu3 s ASP 17 Cb 0.10 -2.26 -0.07 0.00 -1.46 0.00 0.00 42.92 39.23 1pu3 s ASP 17 CO 0.77 -0.55 1.19 0.54 0.52 0.00 0.00 175.17 177.64 1pu3 s VAL 18 N 0.11 3.78 -1.23 1.11 0.11 -1.24 -4.93 120.40 118.11 1pu3 s VAL 18 Ca 0.28 1.41 -0.19 0.00 -2.93 0.00 0.00 61.98 60.55 1pu3 s VAL 18 Cb -0.08 -3.90 0.06 0.00 -1.53 0.00 0.00 36.38 30.93 1pu3 s VAL 18 CO -0.07 0.18 1.68 -0.62 -3.33 0.00 0.00 175.10 172.94 1pu3 s ASP 19 N 0.44 6.72 0.16 3.54 -1.08 -1.26 -4.81 116.67 120.38 1pu3 s ASP 19 Ca 0.55 -2.20 -0.18 0.00 -0.52 0.00 0.00 52.55 50.19 1pu3 s ASP 19 Cb -0.31 -2.58 0.06 0.00 -1.46 0.00 0.00 42.92 38.63 1pu3 s ASP 19 CO 0.34 -1.29 1.67 0.00 0.52 0.00 0.00 175.17 176.40 1pu3 n ASP 21 N -5.30 0.40 -0.07 0.00 9.92 -1.26 -0.17 116.55 120.07 1pu3 n ASP 21 Ca 0.01 0.65 -0.13 0.00 -0.53 0.00 0.00 54.79 54.78 1pu3 n ASP 21 Cb 0.21 -0.72 -0.04 0.00 -0.64 0.00 0.00 41.12 39.93 1pu3 n ASP 21 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 1pu3 n ASN 22 N -2.00 1.55 -0.12 -2.24 2.85 -0.87 -4.40 115.26 110.03 1pu3 n ASN 22 Ca 0.00 0.26 -0.03 0.00 -0.11 0.00 0.00 54.58 54.70 1pu3 n ASN 22 Cb 0.09 -0.60 0.18 0.00 1.24 0.00 0.00 39.78 40.70 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 -0.71 1.23 0.00 -1.44 2.04 -0.51 -2.08 117.51 116.04 1pu3 h ILE 23 Ca -0.24 -0.88 0.00 0.00 1.00 0.00 0.00 64.86 64.74 1pu3 h ILE 23 Cb 1.06 0.75 0.00 0.00 -0.74 0.00 0.00 36.82 37.89 1pu3 h ILE 23 CO -0.15 0.32 0.00 0.18 0.00 0.00 0.00 178.15 178.50 1pu3 n LEU 24 N -4.25 0.67 0.00 1.44 4.77 0.76 -2.87 117.00 117.52 1pu3 n LEU 24 Ca 0.03 0.57 0.12 0.00 -0.03 0.00 0.00 56.01 56.70 1pu3 n LEU 24 Cb 0.25 -0.36 0.55 0.00 -2.33 0.00 0.00 43.42 41.53 1pu3 n LEU 24 CO 0.40 -0.17 0.90 -1.20 -1.33 0.00 0.00 177.39 175.99 1pu3 n SER 25 N -2.13 0.00 -4.73 -1.43 7.64 -0.78 -0.82 113.62 111.37 1pu3 n SER 25 Ca 0.06 0.42 -0.29 0.00 1.01 0.00 0.00 58.87 60.06 1pu3 n SER 25 Cb 0.40 -0.47 0.14 0.00 -1.01 0.00 0.00 64.21 63.27 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 -2.94 2.46 -0.38 0.44 -4.23 -1.14 -4.68 115.64 105.18 1pu3 s THR 26 Ca 0.14 0.15 0.25 0.00 -1.18 0.00 0.00 61.69 61.05 1pu3 s THR 26 Cb 0.17 -2.72 0.26 0.00 1.34 0.00 0.00 72.50 71.54 1pu3 s THR 26 CO 0.45 -0.20 1.74 -1.13 -0.54 0.00 0.00 174.62 174.95 1pu3 h ASN 27 N -1.56 0.00 0.43 3.99 -1.24 -1.90 0.48 115.58 115.79 1pu3 h ASN 27 Ca -0.51 0.00 -0.07 0.00 0.71 0.00 0.00 56.30 56.43 1pu3 h ASN 27 Cb 1.30 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 40.34 1pu3 h ASN 27 CO 0.57 0.00 -0.34 0.25 -1.29 0.00 0.00 177.43 176.62 1pu3 h LEU 28 N 0.00 0.00 0.00 0.34 5.85 -1.90 -3.31 115.31 116.29 1pu3 h LEU 28 Ca 0.00 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.69 1pu3 h LEU 28 Cb 0.34 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.36 1pu3 h LEU 28 CO 0.00 0.34 -1.12 0.49 -0.34 0.00 0.00 178.44 177.81 1pu3 n PHE 29 N -3.97 0.00 -2.45 1.25 3.72 -1.01 -5.03 117.46 109.98 1pu3 n PHE 29 Ca -0.02 0.00 -0.17 0.00 -0.05 0.00 0.00 57.45 57.22 1pu3 n PHE 29 Cb 0.40 -0.08 0.00 0.00 -0.94 0.00 0.00 39.48 38.85 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 -2.30 -0.97 -3.15 1.38 -0.00 0.17 -3.21 115.22 107.13 1pu3 n HIS 30 Ca -0.03 0.10 -0.03 0.00 0.46 0.00 0.00 57.72 58.22 1pu3 n HIS 30 Cb 0.55 -3.43 0.00 0.00 -0.12 0.00 0.00 29.99 26.99 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 -1.90 -1.78 0.07 0.00 2.85 -1.20 -4.74 118.16 111.46 1pu3 n LYS 32 Ca -0.04 -1.82 -0.12 0.00 -1.05 0.00 0.00 58.31 55.28 1pu3 n LYS 32 Cb 0.53 -1.35 -0.08 0.00 -0.65 0.00 0.00 35.03 33.47 1pu3 n LYS 32 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1pu3 h ASP 33 N -1.94 -0.19 -4.07 -5.58 3.32 -1.94 -3.44 116.42 102.57 1pu3 h ASP 33 Ca -0.39 -0.33 -0.08 0.00 0.02 0.00 0.00 57.03 56.24 1pu3 h ASP 33 Cb 1.12 0.05 -0.22 0.00 0.22 0.00 0.00 39.33 40.50 1pu3 h ASP 33 CO 0.27 0.29 -0.06 -0.75 -1.72 0.00 0.00 179.24 177.28 1pu3 s LYS 34 N -3.97 0.68 -0.00 3.56 2.36 -1.26 -0.70 119.74 120.41 1pu3 s LYS 34 Ca -0.14 0.68 0.00 0.00 -2.55 0.00 0.00 55.97 53.96 1pu3 s LYS 34 Cb 0.01 0.33 0.00 0.00 -1.05 0.00 0.00 37.83 37.12 1pu3 s LYS 34 CO 0.54 -0.10 -0.01 1.21 1.55 0.00 0.00 175.35 178.54 1pu3 s ASN 35 N 0.10 0.10 -0.26 1.43 2.47 0.14 -4.99 114.94 113.92 1pu3 s ASN 35 Ca -0.02 -0.01 -0.05 0.00 0.42 0.00 0.00 52.86 53.20 1pu3 s ASN 35 Cb -0.04 -0.02 0.00 0.00 -1.45 0.00 0.00 41.25 39.75 1pu3 s ASN 35 CO 0.02 0.00 0.01 -0.89 -3.72 0.00 0.00 177.10 172.52 1pu3 s THR 36 N 0.05 3.58 0.19 -5.21 2.01 -1.26 0.27 115.64 115.27 1pu3 s THR 36 Ca -0.00 -0.66 -0.01 0.00 0.31 0.00 0.00 61.69 61.33 1pu3 s THR 36 Cb -0.01 -2.77 -0.04 0.00 0.01 0.00 0.00 72.50 69.69 1pu3 s THR 36 CO -0.00 0.23 0.38 -0.36 -0.69 0.00 0.00 174.62 174.17 1pu3 s PHE 37 N 1.46 3.48 -0.26 4.92 0.40 0.24 -4.73 117.98 123.49 1pu3 s PHE 37 Ca 0.03 0.34 -0.05 0.00 -0.60 0.00 0.00 56.93 56.65 1pu3 s PHE 37 Cb -0.16 -1.85 0.00 0.00 0.51 0.00 0.00 43.02 41.53 1pu3 s PHE 37 CO -0.01 0.39 0.01 0.42 0.70 0.00 0.00 175.22 176.74 1pu3 s ILE 38 N -1.84 3.60 -1.08 0.64 1.01 0.16 -0.71 121.20 122.98 1pu3 s ILE 38 Ca 0.38 -0.66 -0.22 0.00 0.00 0.00 0.00 60.65 60.16 1pu3 s ILE 38 Cb -0.11 -2.77 0.06 0.00 0.01 0.00 0.00 42.46 39.65 1pu3 s ILE 38 CO 0.29 0.23 1.49 -0.47 0.00 0.00 0.00 174.94 176.48 1pu3 s TYR 39 N 1.47 2.63 0.10 3.97 5.04 0.15 -1.74 117.35 128.97 1pu3 s TYR 39 Ca 0.03 -1.05 -0.18 0.00 -2.44 0.00 0.00 57.07 53.44 1pu3 s TYR 39 Cb -0.16 -4.68 0.06 0.00 0.35 0.00 0.00 41.96 37.53 1pu3 s TYR 39 CO -0.01 -1.88 0.83 0.45 -1.34 0.00 0.00 175.55 173.60 1pu3 n SER 40 N 8.61 -1.23 -4.93 4.32 2.88 -1.06 -4.28 113.62 117.94 1pu3 n SER 40 Ca 0.36 -1.58 -0.26 0.00 -1.33 0.00 0.00 58.87 56.06 1pu3 n SER 40 Cb 0.50 1.98 -0.03 0.00 -0.75 0.00 0.00 64.21 65.91 1pu3 n SER 40 CO 0.00 0.00 0.00 -0.13 -1.23 0.00 0.00 175.04 173.68 1pu3 s ARG 41 N -2.03 3.50 0.40 -1.46 1.81 -1.26 -4.42 118.95 115.48 1pu3 s ARG 41 Ca 0.19 -0.41 0.07 0.00 -1.72 0.00 0.00 55.73 53.85 1pu3 s ARG 41 Cb -0.02 -2.85 0.83 0.00 -0.45 0.00 0.00 34.95 32.46 1pu3 s ARG 41 CO 0.03 0.40 2.04 -1.00 -0.68 0.00 0.00 175.30 176.10 1pu3 h PRO 42 N 1.87 0.54 0.46 3.54 0.13 -1.97 -3.06 132.00 133.52 1pu3 h PRO 42 Ca -0.48 -0.04 -0.02 0.00 -0.87 0.00 0.00 66.00 64.58 1pu3 h PRO 42 Cb 1.20 -0.12 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1pu3 h PRO 42 CO 0.67 0.38 -0.22 0.93 -0.23 0.00 0.00 178.00 179.53 1pu3 h GLU 43 N 0.55 -0.60 0.00 0.86 4.39 -1.98 0.35 114.58 118.16 1pu3 h GLU 43 Ca 0.15 0.04 -0.00 0.00 0.34 0.00 0.00 59.36 59.89 1pu3 h GLU 43 Cb -0.02 0.14 -0.00 0.00 -0.10 0.00 0.00 28.75 28.76 1pu3 h GLU 43 CO -0.03 -0.30 -0.01 -1.00 -1.16 0.00 0.00 179.01 176.52 1pu3 h PRO 44 N -0.88 0.00 0.06 2.33 0.13 -1.98 0.19 132.00 131.85 1pu3 h PRO 44 Ca -0.06 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.76 1pu3 h PRO 44 Cb 0.58 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.68 1pu3 h PRO 44 CO 0.10 0.01 -1.72 0.28 -0.23 0.00 0.00 178.00 176.44 1pu3 h VAL 45 N 0.00 0.89 -0.12 1.56 2.07 -1.39 -3.32 116.25 115.94 1pu3 h VAL 45 Ca -0.00 -2.65 -0.13 0.00 0.82 0.00 0.00 66.70 64.74 1pu3 h VAL 45 Cb 0.15 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.45 1pu3 h VAL 45 CO 0.00 0.70 -0.49 0.50 0.02 0.00 0.00 177.57 178.30 1pu3 h LYS 46 N 0.04 0.32 0.00 1.57 3.64 0.41 -2.84 116.57 119.71 1pu3 h LYS 46 Ca -0.30 -0.18 0.00 0.00 -1.27 0.00 0.00 60.65 58.90 1pu3 h LYS 46 Cb 2.01 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.84 1pu3 h LYS 46 CO 0.10 0.74 0.00 0.00 -2.27 0.00 0.00 179.45 178.02 1pu3 n ALA 47 N -2.48 1.33 0.17 5.00 0.00 0.61 -0.84 120.51 124.30 1pu3 n ALA 47 Ca -0.02 0.13 0.02 0.00 0.00 0.00 0.00 53.44 53.58 1pu3 n ALA 47 Cb 0.54 -1.33 0.31 0.00 0.00 0.00 0.00 19.45 18.97 1pu3 n ALA 47 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1pu3 h ILE 48 N 0.00 1.20 -0.30 0.00 2.04 -1.59 -2.98 117.51 115.89 1pu3 h ILE 48 Ca 0.00 -1.58 0.00 0.00 1.00 0.00 0.00 64.86 64.28 1pu3 h ILE 48 Cb 0.17 1.88 0.00 0.00 -0.74 0.00 0.00 36.82 38.13 1pu3 h ILE 48 CO 0.00 0.43 0.00 0.00 0.00 0.00 0.00 178.15 178.58 1pu3 s LYS 50 N -1.43 3.87 0.00 0.00 2.20 -1.08 -0.98 119.74 122.32 1pu3 s LYS 50 Ca 0.33 2.42 0.00 0.00 -0.36 0.00 0.00 55.97 58.35 1pu3 s LYS 50 Cb 0.20 -4.21 0.00 0.00 -1.51 0.00 0.00 37.83 32.31 1pu3 s LYS 50 CO 0.28 -1.26 0.00 0.41 -0.36 0.00 0.00 175.35 174.42 1pu3 n GLY 51 N 4.84 0.76 3.12 5.54 0.00 -1.26 -5.03 105.19 113.16 1pu3 n GLY 51 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.21 3.73 -0.13 -0.61 -1.09 -0.15 -4.93 121.20 115.80 1pu3 s ILE 52 Ca 0.00 -2.60 -0.24 0.00 -2.23 0.00 0.00 60.65 55.58 1pu3 s ILE 52 Cb 0.00 -3.45 -0.26 0.00 -1.58 0.00 0.00 42.46 37.17 1pu3 s ILE 52 CO 0.00 -0.83 0.65 0.40 -1.23 0.00 0.00 174.94 173.94 1pu3 h ILE 53 N 5.61 1.46 -3.84 2.92 5.03 -1.87 0.48 117.51 127.30 1pu3 h ILE 53 Ca -0.06 -2.36 -0.49 0.00 -0.12 0.00 0.00 64.86 61.84 1pu3 h ILE 53 Cb 0.99 3.03 -0.00 0.00 -3.03 0.00 0.00 36.82 37.81 1pu3 h ILE 53 CO 0.72 0.59 0.39 0.00 -0.68 0.00 0.00 178.15 179.17 1pu3 s ALA 54 N -2.33 3.28 -0.63 1.87 0.00 -1.26 0.23 121.76 122.92 1pu3 s ALA 54 Ca -0.20 0.69 -0.30 0.00 0.00 0.00 0.00 51.96 52.15 1pu3 s ALA 54 Cb 0.01 -3.25 -0.13 0.00 0.00 0.00 0.00 23.12 19.75 1pu3 s ALA 54 CO 0.71 0.02 2.46 -1.13 0.00 0.00 0.00 175.76 177.82 1pu3 n SER 55 N 0.88 1.57 -3.83 0.00 3.41 -1.23 -4.52 113.62 109.89 1pu3 n SER 55 Ca 0.01 -0.05 -0.22 0.00 -0.26 0.00 0.00 58.87 58.34 1pu3 n SER 55 Cb 0.48 -1.28 -0.17 0.00 -0.26 0.00 0.00 64.21 62.98 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 8.03 0.78 -0.21 4.33 2.20 0.37 -4.94 119.74 130.32 1pu3 s LYS 56 Ca 1.14 -0.01 -0.29 0.00 -0.36 0.00 0.00 55.97 56.44 1pu3 s LYS 56 Cb -0.72 -0.97 -0.01 0.00 -1.51 0.00 0.00 37.83 34.63 1pu3 s LYS 56 CO 0.40 -0.21 1.23 -0.80 -0.36 0.00 0.00 175.35 175.61 1pu3 s ASN 57 N 1.51 6.92 -0.03 1.43 0.01 -1.26 -0.54 114.94 122.97 1pu3 s ASN 57 Ca -0.02 1.53 0.07 0.00 -0.71 0.00 0.00 52.86 53.73 1pu3 s ASN 57 Cb -0.13 -2.54 -0.02 0.00 0.41 0.00 0.00 41.25 38.97 1pu3 s ASN 57 CO -0.03 -0.81 -0.25 0.68 -1.51 0.00 0.00 177.10 175.18 1pu3 s VAL 58 N 3.63 1.96 -0.13 1.60 -7.23 -0.28 -4.94 120.40 115.00 1pu3 s VAL 58 Ca 0.53 -1.05 -0.06 0.00 -1.81 0.00 0.00 61.98 59.59 1pu3 s VAL 58 Cb -0.19 -1.63 -0.04 0.00 0.56 0.00 0.00 36.38 35.07 1pu3 s VAL 58 CO 0.15 0.55 0.09 -0.22 -0.31 0.00 0.00 175.10 175.36 1pu3 s LEU 59 N -0.45 4.05 0.58 1.32 1.98 -1.26 -0.86 118.68 124.04 1pu3 s LEU 59 Ca 0.06 0.28 -0.18 0.00 -2.89 0.00 0.00 54.13 51.40 1pu3 s LEU 59 Cb -0.11 -1.99 -0.04 0.00 0.66 0.00 0.00 46.19 44.72 1pu3 s LEU 59 CO 0.00 0.33 1.13 0.42 -1.89 0.00 0.00 176.35 176.34 1pu3 s THR 60 N -0.57 3.15 -0.06 3.68 -4.23 -0.77 -4.93 115.64 111.91 1pu3 s THR 60 Ca 0.11 0.66 0.21 0.00 -1.18 0.00 0.00 61.69 61.50 1pu3 s THR 60 Cb -0.12 -3.23 0.20 0.00 1.34 0.00 0.00 72.50 70.69 1pu3 s THR 60 CO 0.02 -0.20 1.67 0.71 -0.54 0.00 0.00 174.62 176.27 1pu3 h THR 61 N 0.86 0.55 -3.71 3.99 1.35 -1.98 -3.44 112.91 110.53 1pu3 h THR 61 Ca -0.49 -1.45 -0.29 0.00 -0.55 0.00 0.00 66.41 63.62 1pu3 h THR 61 Cb 1.26 2.02 -0.15 0.00 -1.73 0.00 0.00 68.15 69.55 1pu3 h THR 61 CO 0.56 0.27 -0.67 -0.94 -0.25 0.00 0.00 175.52 174.49 1pu3 s SER 62 N -6.26 1.30 -0.01 5.36 1.04 -1.26 -5.09 113.70 108.78 1pu3 s SER 62 Ca 0.03 -1.16 -0.23 0.00 0.48 0.00 0.00 55.95 55.07 1pu3 s SER 62 Cb 0.08 0.10 -0.05 0.00 0.10 0.00 0.00 66.02 66.26 1pu3 s SER 62 CO 0.68 -0.55 0.70 -1.61 0.98 0.00 0.00 173.24 173.44 1pu3 s GLU 63 N -3.90 4.43 0.34 4.02 2.02 -1.26 -4.12 118.70 120.23 1pu3 s GLU 63 Ca 0.23 0.91 0.07 0.00 0.02 0.00 0.00 54.97 56.21 1pu3 s GLU 63 Cb 0.06 -3.39 -0.02 0.00 0.10 0.00 0.00 34.13 30.88 1pu3 s GLU 63 CO 0.04 0.23 0.37 -0.06 0.02 0.00 0.00 175.26 175.86 1pu3 s PHE 64 N 0.19 2.98 -0.66 1.61 0.40 0.48 -4.66 117.98 118.33 1pu3 s PHE 64 Ca 0.36 -0.27 -0.25 0.00 -0.60 0.00 0.00 56.93 56.17 1pu3 s PHE 64 Cb -0.19 -1.90 0.05 0.00 0.51 0.00 0.00 43.02 41.49 1pu3 s PHE 64 CO 0.20 0.09 1.07 0.71 0.70 0.00 0.00 175.22 177.98 1pu3 s TYR 65 N -2.26 2.57 -0.03 0.36 2.02 -1.26 -1.05 117.35 117.70 1pu3 s TYR 65 Ca 0.43 -0.24 -0.06 0.00 -0.37 0.00 0.00 57.07 56.83 1pu3 s TYR 65 Cb -0.07 -4.37 -0.04 0.00 -0.40 0.00 0.00 41.96 37.08 1pu3 s TYR 65 CO 0.29 -1.72 0.21 -0.51 -1.57 0.00 0.00 175.55 172.25 1pu3 s LEU 66 N 4.60 4.38 -0.22 -1.29 1.43 0.73 0.34 118.68 128.65 1pu3 s LEU 66 Ca 0.29 0.48 0.00 0.00 -1.03 0.00 0.00 54.13 53.87 1pu3 s LEU 66 Cb -0.13 -2.48 0.06 0.00 0.03 0.00 0.00 46.19 43.66 1pu3 s LEU 66 CO 0.14 0.30 -0.05 -0.44 0.23 0.00 0.00 176.35 176.53 1pu3 s SER 67 N -1.57 3.67 -0.22 2.29 0.01 0.11 -1.24 113.70 116.75 1pu3 s SER 67 Ca 0.24 -1.09 -0.09 0.00 1.31 0.00 0.00 55.95 56.32 1pu3 s SER 67 Cb -0.13 -1.12 -0.04 0.00 0.21 0.00 0.00 66.02 64.94 1pu3 s SER 67 CO 0.14 -0.23 0.10 -0.62 0.41 0.00 0.00 173.24 173.04 1pu3 s ASP 68 N 1.44 5.74 -0.26 2.44 2.15 0.83 -0.59 116.67 128.42 1pu3 s ASP 68 Ca -0.05 0.04 -0.08 0.00 0.43 0.00 0.00 52.55 52.90 1pu3 s ASP 68 Cb -0.18 -2.01 -0.02 0.00 -0.30 0.00 0.00 42.92 40.40 1pu3 s ASP 68 CO -0.07 0.09 0.08 0.00 -0.17 0.00 0.00 175.17 175.11 1pu3 s ASN 70 N 1.61 1.10 0.29 0.00 2.20 -1.18 0.25 114.94 119.21 1pu3 s ASN 70 Ca 0.06 -0.17 -0.29 0.00 -0.94 0.00 0.00 52.86 51.52 1pu3 s ASN 70 Cb -0.15 -0.16 -0.10 0.00 -2.00 0.00 0.00 41.25 38.83 1pu3 s ASN 70 CO 0.04 0.10 1.35 0.54 -2.94 0.00 0.00 177.10 176.19 1pu3 s VAL 71 N -0.12 2.77 0.00 3.54 0.11 0.12 -0.78 120.40 126.05 1pu3 s VAL 71 Ca 0.02 0.71 0.00 0.00 -2.93 0.00 0.00 61.98 59.79 1pu3 s VAL 71 Cb -0.05 -3.46 0.00 0.00 -1.53 0.00 0.00 36.38 31.35 1pu3 s VAL 71 CO -0.00 0.15 0.00 0.35 -3.33 0.00 0.00 175.10 172.26 1pu3 n THR 72 N 1.51 0.00 -0.08 5.04 -2.24 0.45 -4.86 114.28 114.10 1pu3 n THR 72 Ca 0.03 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.70 1pu3 n THR 72 Cb 0.41 0.00 -0.10 0.00 -2.10 0.00 0.00 70.33 68.55 1pu3 n THR 72 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1pu3 n SER 73 N 0.00 2.05 -4.90 3.42 3.41 -1.26 -4.99 113.62 111.34 1pu3 n SER 73 Ca 0.00 -0.06 -0.32 0.00 -0.26 0.00 0.00 58.87 58.23 1pu3 n SER 73 Cb 0.00 0.21 -0.05 0.00 -0.26 0.00 0.00 64.21 64.12 1pu3 n SER 73 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 1pu3 s ARG 74 N -2.36 3.57 0.14 4.33 0.52 -1.26 -5.05 118.95 118.83 1pu3 s ARG 74 Ca -0.17 -0.18 -0.31 0.00 -0.52 0.00 0.00 55.73 54.55 1pu3 s ARG 74 Cb 0.06 -2.95 -0.08 0.00 0.52 0.00 0.00 34.95 32.50 1pu3 s ARG 74 CO 0.50 0.54 1.39 -1.25 0.02 0.00 0.00 175.30 176.51 1pu3 s PRO 75 N -2.43 4.32 -0.67 3.54 0.04 -1.26 -1.95 135.00 136.58 1pu3 s PRO 75 Ca 0.37 2.10 0.00 0.00 0.04 0.00 0.00 61.00 63.51 1pu3 s PRO 75 Cb -0.13 -3.23 0.00 0.00 0.04 0.00 0.00 34.50 31.19 1pu3 s PRO 75 CO 0.24 -0.42 0.00 0.00 0.04 0.00 0.00 177.00 176.86 1pu3 s LYS 77 N -2.15 3.63 0.38 0.00 -0.14 -0.82 -4.76 119.74 115.87 1pu3 s LYS 77 Ca 0.00 -0.50 0.08 0.00 -1.36 0.00 0.00 55.97 54.19 1pu3 s LYS 77 Cb 0.00 -3.18 -0.07 0.00 -1.68 0.00 0.00 37.83 32.91 1pu3 s LYS 77 CO 0.00 -0.08 0.02 0.71 -0.76 0.00 0.00 175.35 175.25 1pu3 s TYR 78 N 1.26 2.52 -0.10 3.18 2.02 -1.26 -0.41 117.35 124.55 1pu3 s TYR 78 Ca 0.04 -0.57 0.02 0.00 -0.37 0.00 0.00 57.07 56.19 1pu3 s TYR 78 Cb -0.15 -1.67 0.01 0.00 -0.40 0.00 0.00 41.96 39.75 1pu3 s TYR 78 CO 0.02 0.43 -0.17 0.21 -1.57 0.00 0.00 175.55 174.47 1pu3 s LYS 79 N -3.73 2.32 0.23 -0.62 2.20 0.04 -4.79 119.74 115.39 1pu3 s LYS 79 Ca 0.36 -0.61 -0.30 0.00 -0.36 0.00 0.00 55.97 55.06 1pu3 s LYS 79 Cb 0.05 -1.90 -0.09 0.00 -1.51 0.00 0.00 37.83 34.38 1pu3 s LYS 79 CO 0.19 0.00 0.98 -1.17 -0.36 0.00 0.00 175.35 174.99 1pu3 s LEU 80 N 0.80 4.61 -0.08 5.43 1.98 -1.26 -3.09 118.68 127.06 1pu3 s LEU 80 Ca -0.10 2.00 -0.01 0.00 -2.89 0.00 0.00 54.13 53.13 1pu3 s LEU 80 Cb -0.16 -3.61 0.03 0.00 0.66 0.00 0.00 46.19 43.11 1pu3 s LEU 80 CO 0.01 0.07 -0.04 -0.75 -1.89 0.00 0.00 176.35 173.75 1pu3 s LYS 81 N -1.09 1.04 -0.26 1.98 2.20 -0.08 -4.96 119.74 118.57 1pu3 s LYS 81 Ca 0.43 -0.08 -0.08 0.00 -0.36 0.00 0.00 55.97 55.87 1pu3 s LYS 81 Cb -0.27 -1.21 -0.03 0.00 -1.51 0.00 0.00 37.83 34.81 1pu3 s LYS 81 CO 0.34 -0.24 0.10 0.15 -0.36 0.00 0.00 175.35 175.33 1pu3 s LYS 82 N 1.67 3.71 0.16 4.03 1.02 -1.26 -0.12 119.74 128.95 1pu3 s LYS 82 Ca 0.02 -0.45 -0.04 0.00 0.02 0.00 0.00 55.97 55.53 1pu3 s LYS 82 Cb -0.13 -3.41 -0.03 0.00 -0.52 0.00 0.00 37.83 33.74 1pu3 s LYS 82 CO -0.05 -0.19 0.15 -1.54 -0.92 0.00 0.00 175.35 172.79 1pu3 s SER 83 N 1.65 0.19 -0.18 2.83 1.04 -0.37 -5.03 113.70 113.83 1pu3 s SER 83 Ca 0.06 -1.14 -0.01 0.00 0.48 0.00 0.00 55.95 55.35 1pu3 s SER 83 Cb -0.15 0.36 0.05 0.00 0.10 0.00 0.00 66.02 66.38 1pu3 s SER 83 CO 0.05 -0.81 -0.03 -0.89 0.98 0.00 0.00 173.24 172.54 1pu3 s THR 84 N -4.05 1.06 0.08 2.02 2.01 -1.26 -0.19 115.64 115.31 1pu3 s THR 84 Ca 0.25 -0.72 -0.17 0.00 0.31 0.00 0.00 61.69 61.36 1pu3 s THR 84 Cb 0.06 -1.32 0.04 0.00 0.01 0.00 0.00 72.50 71.28 1pu3 s THR 84 CO 0.04 0.02 0.40 0.21 -0.69 0.00 0.00 174.62 174.60 1pu3 s ASN 85 N 1.64 -0.26 1.00 3.53 3.84 -0.22 -4.81 114.94 119.66 1pu3 s ASN 85 Ca -0.01 -0.14 -0.14 0.00 0.21 0.00 0.00 52.86 52.77 1pu3 s ASN 85 Cb -0.16 0.44 0.19 0.00 -0.55 0.00 0.00 41.25 41.17 1pu3 s ASN 85 CO -0.07 -0.75 1.15 -0.54 -2.79 0.00 0.00 177.10 174.10 1pu3 s LYS 86 N -3.06 0.44 -0.02 0.43 1.02 -1.26 -0.38 119.74 116.91 1pu3 s LYS 86 Ca -0.02 0.15 -0.23 0.00 0.02 0.00 0.00 55.97 55.90 1pu3 s LYS 86 Cb 0.00 -1.77 0.05 0.00 -0.52 0.00 0.00 37.83 35.59 1pu3 s LYS 86 CO -0.07 -2.64 0.50 -0.59 -0.92 0.00 0.00 175.35 171.63 1pu3 s PHE 87 N -3.25 -0.42 -0.23 3.18 -0.12 -1.26 0.85 117.98 116.72 1pu3 s PHE 87 Ca 0.67 0.65 -0.09 0.00 -0.05 0.00 0.00 56.93 58.11 1pu3 s PHE 87 Cb -0.13 0.27 -0.04 0.00 -0.63 0.00 0.00 43.02 42.48 1pu3 s PHE 87 CO 0.54 -0.53 0.13 0.00 -0.05 0.00 0.00 175.22 175.32 1pu3 s VAL 89 N 1.02 2.43 -0.56 0.00 -7.23 -0.03 -1.34 120.40 114.68 1pu3 s VAL 89 Ca 0.06 -0.98 -0.28 0.00 -1.81 0.00 0.00 61.98 58.97 1pu3 s VAL 89 Cb -0.14 -1.89 0.03 0.00 0.56 0.00 0.00 36.38 34.94 1pu3 s VAL 89 CO 0.04 0.58 1.20 -0.89 -0.31 0.00 0.00 175.10 175.71 1pu3 s THR 90 N -0.66 4.03 -0.15 5.32 2.01 0.30 -1.12 115.64 125.37 1pu3 s THR 90 Ca 0.11 0.94 -0.19 0.00 0.31 0.00 0.00 61.69 62.86 1pu3 s THR 90 Cb -0.10 -4.69 -0.04 0.00 0.01 0.00 0.00 72.50 67.68 1pu3 s THR 90 CO -0.00 -1.28 0.54 0.00 -0.69 0.00 0.00 174.62 173.19 1pu3 s GLU 92 N 1.12 0.16 -1.64 0.00 2.12 -0.34 -0.48 118.70 119.65 1pu3 s GLU 92 Ca 0.27 0.45 -0.03 0.00 0.36 0.00 0.00 54.97 56.02 1pu3 s GLU 92 Cb -0.16 -0.14 0.00 0.00 0.26 0.00 0.00 34.13 34.10 1pu3 s GLU 92 CO 0.11 -0.16 0.41 0.09 -0.54 0.00 0.00 175.26 175.17 1pu3 n ASN 93 N 4.16 -6.09 -1.20 -1.70 3.02 0.14 -2.13 115.26 111.46 1pu3 n ASN 93 Ca -0.25 -0.20 -0.13 0.00 -0.03 0.00 0.00 54.58 53.97 1pu3 n ASN 93 Cb 0.53 -4.96 -0.03 0.00 -0.61 0.00 0.00 39.78 34.70 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 -3.69 -0.94 -3.84 3.52 6.02 0.16 -4.90 117.38 113.72 1pu3 n GLN 94 Ca -0.16 0.77 -0.12 0.00 -0.01 0.00 0.00 57.00 57.48 1pu3 n GLN 94 Cb 0.64 -4.89 -0.12 0.00 1.02 0.00 0.00 30.24 26.90 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 -2.55 -0.34 -0.28 -1.58 0.00 -0.90 -4.16 121.76 111.95 1pu3 s ALA 95 Ca 0.00 0.24 -0.29 0.00 0.00 0.00 0.00 51.96 51.92 1pu3 s ALA 95 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 23.12 22.95 1pu3 s ALA 95 CO 0.00 -0.11 1.82 -2.14 0.00 0.00 0.00 175.76 175.33 1pu3 s PRO 96 N -0.34 3.44 -0.01 0.00 0.02 -1.26 -1.19 135.00 135.66 1pu3 s PRO 96 Ca -0.04 1.60 0.11 0.00 0.02 0.00 0.00 61.00 62.68 1pu3 s PRO 96 Cb -0.03 -4.18 -0.15 0.00 0.02 0.00 0.00 34.50 30.16 1pu3 s PRO 96 CO 0.01 -1.73 0.28 1.33 -0.33 0.00 0.00 177.00 176.56 1pu3 n VAL 97 N 7.19 0.00 -4.00 3.83 0.24 -0.58 -3.92 118.33 121.09 1pu3 n VAL 97 Ca 0.23 -0.25 -0.09 0.00 -2.04 0.00 0.00 64.34 62.19 1pu3 n VAL 97 Cb 0.46 0.45 -0.11 0.00 -1.47 0.00 0.00 33.84 33.17 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 -2.53 0.34 -0.23 6.34 3.76 -1.20 -4.22 115.29 117.54 1pu3 s HIS 98 Ca -0.02 -0.56 -0.05 0.00 -0.15 0.00 0.00 55.06 54.28 1pu3 s HIS 98 Cb 0.07 -0.23 -0.02 0.00 1.11 0.00 0.00 32.58 33.51 1pu3 s HIS 98 CO 0.43 -0.18 0.01 0.12 -0.85 0.00 0.00 174.74 174.27 1pu3 s PHE 99 N -1.60 3.01 -0.09 1.40 5.36 -1.26 -0.54 117.98 124.27 1pu3 s PHE 99 Ca -0.14 -0.73 -0.01 0.00 -0.96 0.00 0.00 56.93 55.09 1pu3 s PHE 99 Cb -0.09 -2.16 -0.00 0.00 -0.34 0.00 0.00 43.02 40.42 1pu3 s PHE 99 CO -0.01 -0.47 -0.02 0.28 -1.46 0.00 0.00 175.22 173.53 1pu3 h VAL 100 N 5.65 0.00 0.00 3.12 2.07 -1.56 -3.48 116.25 122.05 1pu3 h VAL 100 Ca -0.40 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.28 1pu3 h VAL 100 Cb 1.16 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.93 1pu3 h VAL 100 CO 0.59 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.79 1pu3 n GLY 101 N 1.79 -1.69 3.77 2.17 0.00 -1.15 -4.99 105.19 105.08 1pu3 n GLY 101 Ca -0.01 -1.10 -0.25 0.00 0.00 0.00 0.00 46.02 44.66 1pu3 n GLY 101 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1pu3 s VAL 102 N -2.13 4.29 0.00 1.61 -7.23 -1.26 0.36 120.40 116.03 1pu3 s VAL 102 Ca 0.00 -1.24 0.00 0.00 -1.81 0.00 0.00 61.98 58.93 1pu3 s VAL 102 Cb 0.00 -3.21 0.00 0.00 0.56 0.00 0.00 36.38 33.73 1pu3 s VAL 102 CO 0.00 -0.16 0.00 0.61 -0.31 0.00 0.00 175.10 175.24 1pu3 n GLY 103 N -0.47 2.32 3.73 2.32 0.00 0.25 -4.87 105.19 108.48 1pu3 n GLY 103 Ca -0.08 -0.46 -0.10 0.00 0.00 0.00 0.00 46.02 45.38 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 0.00 0.21 0.00 1.61 0.01 -1.26 -4.64 113.70 109.63 1pu3 s SER 104 Ca 0.00 -1.20 0.29 0.00 1.31 0.00 0.00 55.95 56.34 1pu3 s SER 104 Cb 0.00 0.80 1.19 0.00 0.21 0.00 0.00 66.02 68.22 1pu3 s SER 104 CO 0.00 -1.58 1.82 0.00 0.41 0.00 0.00 173.24 173.89