#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu3 n GLN 2 N 0.00 -2.14 -3.93 0.03 6.02 -1.26 -4.90 117.38 111.21 1pu3 n GLN 2 Ca 0.00 1.72 -0.11 0.00 -0.01 0.00 0.00 57.00 58.60 1pu3 n GLN 2 Cb 0.00 -2.35 -0.00 0.00 1.02 0.00 0.00 30.24 28.91 1pu3 n GLN 2 CO 0.00 0.00 0.00 0.16 -1.01 0.00 0.00 177.06 176.21 1pu3 s ASP 3 N -5.48 0.43 0.25 1.08 -4.77 -1.26 -4.91 116.67 102.02 1pu3 s ASP 3 Ca 0.00 -1.32 -0.06 0.00 -3.30 0.00 0.00 52.55 47.88 1pu3 s ASP 3 Cb 0.00 0.78 0.26 0.00 -1.09 0.00 0.00 42.92 42.88 1pu3 s ASP 3 CO 0.00 -1.54 1.90 -0.25 0.70 0.00 0.00 175.17 175.98 1pu3 h TRP 4 N 2.04 1.22 -0.47 2.11 -0.00 -1.88 0.26 115.95 119.23 1pu3 h TRP 4 Ca -0.31 0.00 -0.12 0.00 -0.00 0.00 0.00 58.89 58.46 1pu3 h TRP 4 Cb 1.25 -0.40 -0.01 0.00 -0.00 0.00 0.00 29.16 29.99 1pu3 h TRP 4 CO 1.48 0.81 -0.19 -0.07 -0.00 0.00 0.00 178.44 180.46 1pu3 h LEU 5 N 1.29 0.96 -0.34 0.65 -0.00 -1.97 0.56 115.31 116.46 1pu3 h LEU 5 Ca 0.34 -0.35 -0.18 0.00 -0.00 0.00 0.00 57.88 57.69 1pu3 h LEU 5 Cb -0.07 -0.26 -0.00 0.00 -0.00 0.00 0.00 40.66 40.33 1pu3 h LEU 5 CO -0.06 1.12 -0.48 0.74 -0.00 0.00 0.00 178.44 179.75 1pu3 h THR 6 N 0.82 1.27 -0.52 0.22 2.02 -1.83 -3.03 112.91 111.85 1pu3 h THR 6 Ca 0.11 -1.66 0.00 0.00 0.77 0.00 0.00 66.41 65.64 1pu3 h THR 6 Cb 0.75 1.52 -0.03 0.00 -1.74 0.00 0.00 68.15 68.65 1pu3 h THR 6 CO 0.06 0.55 0.33 0.15 0.37 0.00 0.00 175.52 176.98 1pu3 h PHE 7 N 0.72 0.68 0.44 3.16 3.04 -0.25 -3.09 116.94 121.63 1pu3 h PHE 7 Ca 0.03 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.98 1pu3 h PHE 7 Cb 1.09 -0.23 -0.03 0.00 2.56 0.00 0.00 35.95 39.34 1pu3 h PHE 7 CO 0.07 0.45 -0.49 1.96 -2.02 0.00 0.00 178.31 178.28 1pu3 h GLN 8 N 0.71 -0.91 -0.75 1.11 4.20 -0.85 -0.43 115.11 118.19 1pu3 h GLN 8 Ca 0.19 0.06 0.17 0.00 0.06 0.00 0.00 58.65 59.13 1pu3 h GLN 8 Cb -0.04 0.21 -0.05 0.00 0.30 0.00 0.00 27.48 27.90 1pu3 h GLN 8 CO -0.04 -0.61 0.51 0.87 -0.67 0.00 0.00 178.83 178.90 1pu3 h LYS 9 N -0.94 0.28 0.00 1.46 1.57 -1.51 0.45 116.57 117.88 1pu3 h LYS 9 Ca -0.05 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.70 1pu3 h LYS 9 Cb 0.84 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 33.08 1pu3 h LYS 9 CO -0.09 0.19 -1.14 1.63 -0.57 0.00 0.00 179.45 179.46 1pu3 n LYS 10 N -4.44 0.61 0.00 3.15 5.02 -1.02 -4.57 118.16 116.92 1pu3 n LYS 10 Ca 0.15 0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.53 1pu3 n LYS 10 Cb 0.62 -1.79 0.00 0.00 -0.02 0.00 0.00 35.03 33.84 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 -2.65 0.00 -3.48 2.13 8.25 -0.20 -4.70 115.22 114.58 1pu3 n HIS 11 Ca -0.01 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.02 1pu3 n HIS 11 Cb 0.57 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.58 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 -0.33 5.20 0.11 1.59 -1.09 0.15 0.29 121.20 127.12 1pu3 s ILE 12 Ca 0.00 -0.64 0.10 0.00 -2.23 0.00 0.00 60.65 57.88 1pu3 s ILE 12 Cb 0.00 -3.88 -0.04 0.00 -1.58 0.00 0.00 42.46 36.96 1pu3 s ILE 12 CO 0.00 -0.28 -0.24 0.28 -1.23 0.00 0.00 174.94 173.47 1pu3 s THR 13 N 1.67 2.00 -0.66 2.92 -1.32 -0.64 -4.82 115.64 114.79 1pu3 s THR 13 Ca 0.05 -1.63 0.14 0.00 -1.21 0.00 0.00 61.69 59.04 1pu3 s THR 13 Cb -0.19 -1.78 0.43 0.00 -1.51 0.00 0.00 72.50 69.45 1pu3 s THR 13 CO 0.10 0.04 1.36 -0.46 -2.21 0.00 0.00 174.62 173.45 1pu3 n ASN 14 N 1.06 3.48 -3.93 8.08 0.23 -1.26 -2.90 115.26 120.02 1pu3 n ASN 14 Ca -0.19 -2.43 -0.10 0.00 -0.53 0.00 0.00 54.58 51.33 1pu3 n ASN 14 Cb 0.53 -0.39 -0.12 0.00 -2.08 0.00 0.00 39.78 37.72 1pu3 n ASN 14 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1pu3 s THR 15 N -1.78 0.06 0.05 5.53 -1.32 -1.26 -5.02 115.64 111.90 1pu3 s THR 15 Ca 0.33 -0.52 -0.30 0.00 -1.21 0.00 0.00 61.69 59.99 1pu3 s THR 15 Cb 0.23 -0.16 -0.18 0.00 -1.51 0.00 0.00 72.50 70.88 1pu3 s THR 15 CO 0.14 -0.28 1.45 0.03 -2.21 0.00 0.00 174.62 173.75 1pu3 h ARG 16 N 5.27 -0.76 -5.09 7.08 2.47 -1.96 -3.32 114.38 118.08 1pu3 h ARG 16 Ca -0.29 0.05 -0.69 0.00 -1.26 0.00 0.00 59.98 57.79 1pu3 h ARG 16 Cb 1.21 0.17 -0.17 0.00 -1.65 0.00 0.00 29.97 29.54 1pu3 h ARG 16 CO 0.45 -0.46 1.10 0.16 0.56 0.00 0.00 179.97 181.77 1pu3 s ASP 17 N -4.58 6.75 0.09 7.04 -4.77 -1.26 -4.73 116.67 115.21 1pu3 s ASP 17 Ca -0.16 -2.27 -0.31 0.00 -3.30 0.00 0.00 52.55 46.51 1pu3 s ASP 17 Cb 0.03 -2.42 -0.08 0.00 -1.09 0.00 0.00 42.92 39.36 1pu3 s ASP 17 CO 0.57 -1.02 1.48 0.54 0.70 0.00 0.00 175.17 177.44 1pu3 s VAL 18 N 2.66 3.19 -1.36 2.11 0.11 -1.25 -4.88 120.40 120.98 1pu3 s VAL 18 Ca 0.38 0.78 -0.14 0.00 -2.93 0.00 0.00 61.98 60.06 1pu3 s VAL 18 Cb -0.03 -3.50 -0.01 0.00 -1.53 0.00 0.00 36.38 31.30 1pu3 s VAL 18 CO -0.06 0.04 2.28 -0.67 -3.33 0.00 0.00 175.10 173.35 1pu3 n ASP 19 N 4.55 4.36 -0.11 3.54 2.03 -1.26 -4.69 116.55 124.97 1pu3 n ASP 19 Ca 0.13 -2.76 0.22 0.00 0.52 0.00 0.00 54.79 52.90 1pu3 n ASP 19 Cb 0.41 -1.54 0.65 0.00 -0.72 0.00 0.00 41.12 39.92 1pu3 n ASP 19 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pu3 h ASP 21 N 0.12 -0.76 0.04 0.00 3.58 -1.88 0.29 116.42 117.81 1pu3 h ASP 21 Ca 0.35 0.25 -0.38 0.00 0.42 0.00 0.00 57.03 57.68 1pu3 h ASP 21 Cb 1.23 0.52 -0.05 0.00 1.72 0.00 0.00 39.33 42.74 1pu3 h ASP 21 CO -0.04 -0.28 -2.20 -3.20 -2.88 0.00 0.00 179.24 170.63 1pu3 n ASN 22 N -5.54 2.01 -0.04 2.28 5.15 -0.95 -4.09 115.26 114.09 1pu3 n ASN 22 Ca 0.13 0.12 -0.09 0.00 -0.60 0.00 0.00 54.58 54.13 1pu3 n ASN 22 Cb 0.44 -0.69 -0.03 0.00 -0.53 0.00 0.00 39.78 38.98 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 -0.27 0.97 0.00 -1.44 2.04 -0.94 -1.35 117.51 116.51 1pu3 h ILE 23 Ca -0.53 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.27 1pu3 h ILE 23 Cb 1.82 0.79 0.00 0.00 -0.74 0.00 0.00 36.82 38.69 1pu3 h ILE 23 CO -0.11 0.03 0.00 0.18 0.00 0.00 0.00 178.15 178.25 1pu3 n LEU 24 N -5.04 0.00 0.13 1.44 4.77 0.99 -2.56 117.00 116.73 1pu3 n LEU 24 Ca -0.03 0.50 0.13 0.00 -0.03 0.00 0.00 56.01 56.57 1pu3 n LEU 24 Cb 0.06 -0.50 0.30 0.00 -2.33 0.00 0.00 43.42 40.96 1pu3 n LEU 24 CO 0.31 -0.10 0.77 -1.28 -1.33 0.00 0.00 177.39 175.76 1pu3 h SER 25 N 0.00 0.00 -4.10 -1.43 0.87 -1.33 -0.91 113.55 106.65 1pu3 h SER 25 Ca 0.00 -0.02 -0.48 0.00 -1.23 0.00 0.00 61.79 60.06 1pu3 h SER 25 Cb 0.39 0.00 0.14 0.00 -0.44 0.00 0.00 62.40 62.49 1pu3 h SER 25 CO 0.00 0.01 0.26 0.42 -0.53 0.00 0.00 176.83 176.99 1pu3 s THR 26 N -3.15 2.59 -1.69 2.23 -4.23 -1.06 -4.60 115.64 105.74 1pu3 s THR 26 Ca 0.09 0.19 0.21 0.00 -1.18 0.00 0.00 61.69 61.00 1pu3 s THR 26 Cb 0.10 -2.75 0.48 0.00 1.34 0.00 0.00 72.50 71.67 1pu3 s THR 26 CO 0.64 -0.25 1.66 -3.20 -0.54 0.00 0.00 174.62 172.93 1pu3 n ASN 27 N -3.83 0.00 0.25 3.99 5.15 -1.26 0.38 115.26 119.94 1pu3 n ASN 27 Ca 0.07 -0.31 0.16 0.00 -0.60 0.00 0.00 54.58 53.89 1pu3 n ASN 27 Cb 0.56 -0.16 0.58 0.00 -0.53 0.00 0.00 39.78 40.24 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 -1.90 -3.38 115.31 117.08 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 0.11 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.14 1pu3 h LEU 28 CO 0.00 0.00 -0.38 0.49 -0.34 0.00 0.00 178.44 178.21 1pu3 n PHE 29 N -2.99 0.00 -3.56 1.25 3.72 -0.81 -4.98 117.46 110.10 1pu3 n PHE 29 Ca 0.01 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.21 1pu3 n PHE 29 Cb 0.34 0.22 0.05 0.00 -0.94 0.00 0.00 39.48 39.15 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 -2.44 -2.07 -3.97 1.38 -0.00 0.16 -3.50 115.22 104.78 1pu3 n HIS 30 Ca 0.00 0.82 -0.38 0.00 0.46 0.00 0.00 57.72 58.62 1pu3 n HIS 30 Cb 0.19 -4.39 0.01 0.00 -0.12 0.00 0.00 29.99 25.68 1pu3 n HIS 30 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1pu3 s LYS 32 N -6.48 2.60 0.18 0.00 0.00 -1.23 -4.83 119.74 109.98 1pu3 s LYS 32 Ca 0.31 0.81 -0.25 0.00 0.00 0.00 0.00 55.97 56.84 1pu3 s LYS 32 Cb -0.17 -1.96 0.06 0.00 0.00 0.00 0.00 37.83 35.76 1pu3 s LYS 32 CO 0.94 -1.30 1.56 -0.44 0.00 0.00 0.00 175.35 176.12 1pu3 h ASP 33 N -0.86 -1.54 -5.17 0.03 5.19 -1.95 -3.43 116.42 108.70 1pu3 h ASP 33 Ca -0.45 0.26 -0.05 0.00 -0.62 0.00 0.00 57.03 56.17 1pu3 h ASP 33 Cb 1.23 0.72 -0.11 0.00 0.18 0.00 0.00 39.33 41.35 1pu3 h ASP 33 CO 0.58 -0.32 -0.11 -1.59 -3.12 0.00 0.00 179.24 174.68 1pu3 s LYS 34 N -5.83 1.33 -0.25 3.56 0.00 -1.26 -0.08 119.74 117.22 1pu3 s LYS 34 Ca -0.14 -1.04 -0.10 0.00 0.00 0.00 0.00 55.97 54.70 1pu3 s LYS 34 Cb 0.14 0.46 0.10 0.00 0.00 0.00 0.00 37.83 38.54 1pu3 s LYS 34 CO 0.67 -0.54 0.55 1.21 0.00 0.00 0.00 175.35 177.23 1pu3 s ASN 35 N -2.93 -0.73 -0.43 0.03 2.47 0.14 -4.97 114.94 108.51 1pu3 s ASN 35 Ca 0.14 1.28 -0.21 0.00 0.42 0.00 0.00 52.86 54.50 1pu3 s ASN 35 Cb 0.00 1.66 0.02 0.00 -1.45 0.00 0.00 41.25 41.49 1pu3 s ASN 35 CO 0.00 -0.22 0.64 -0.89 -3.72 0.00 0.00 177.10 172.91 1pu3 s THR 36 N 2.44 4.83 0.36 -5.21 2.01 -1.26 -1.37 115.64 117.45 1pu3 s THR 36 Ca -0.05 0.17 -0.08 0.00 0.31 0.00 0.00 61.69 62.04 1pu3 s THR 36 Cb -0.11 -4.19 -0.06 0.00 0.01 0.00 0.00 72.50 68.15 1pu3 s THR 36 CO -0.16 -0.57 0.67 -0.36 -0.69 0.00 0.00 174.62 173.51 1pu3 s PHE 37 N 2.82 3.48 -0.23 4.92 0.40 0.90 -4.75 117.98 125.52 1pu3 s PHE 37 Ca 0.23 0.84 -0.00 0.00 -0.60 0.00 0.00 56.93 57.40 1pu3 s PHE 37 Cb -0.14 -2.28 0.03 0.00 0.51 0.00 0.00 43.02 41.14 1pu3 s PHE 37 CO 0.19 0.01 -0.11 0.42 0.70 0.00 0.00 175.22 176.42 1pu3 s ILE 38 N -2.27 2.56 -1.23 0.64 1.01 0.14 -0.22 121.20 121.83 1pu3 s ILE 38 Ca 0.48 -1.06 -0.20 0.00 0.00 0.00 0.00 60.65 59.86 1pu3 s ILE 38 Cb -0.10 -2.26 0.01 0.00 0.01 0.00 0.00 42.46 40.11 1pu3 s ILE 38 CO 0.32 0.27 1.80 -0.47 0.00 0.00 0.00 174.94 176.86 1pu3 s TYR 39 N 1.29 2.44 -0.22 3.97 5.04 0.20 -1.62 117.35 128.45 1pu3 s TYR 39 Ca 0.00 -0.76 -0.27 0.00 -2.44 0.00 0.00 57.07 53.60 1pu3 s TYR 39 Cb -0.16 -4.46 0.11 0.00 0.35 0.00 0.00 41.96 37.80 1pu3 s TYR 39 CO -0.07 -1.60 0.95 -1.12 -1.34 0.00 0.00 175.55 172.37 1pu3 s SER 40 N 5.20 -0.48 0.75 4.32 0.01 -1.14 -4.30 113.70 118.06 1pu3 s SER 40 Ca 0.59 0.78 -0.12 0.00 1.31 0.00 0.00 55.95 58.51 1pu3 s SER 40 Cb 0.02 0.73 0.04 0.00 0.21 0.00 0.00 66.02 67.02 1pu3 s SER 40 CO 0.09 -0.27 1.10 -0.13 0.41 0.00 0.00 173.24 174.43 1pu3 s ARG 41 N -0.32 2.35 0.60 12.44 1.81 -1.26 -4.33 118.95 130.23 1pu3 s ARG 41 Ca -0.00 1.25 0.31 0.00 -1.72 0.00 0.00 55.73 55.57 1pu3 s ARG 41 Cb -0.03 -1.90 1.82 0.00 -0.45 0.00 0.00 34.95 34.38 1pu3 s ARG 41 CO -0.01 -1.58 2.20 -1.00 -0.68 0.00 0.00 175.30 174.23 1pu3 h PRO 42 N -0.84 0.00 0.54 3.54 0.13 -1.97 -2.89 132.00 130.51 1pu3 h PRO 42 Ca -0.44 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.66 1pu3 h PRO 42 Cb 1.24 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.37 1pu3 h PRO 42 CO 0.52 0.00 -0.26 0.93 -0.23 0.00 0.00 178.00 178.96 1pu3 h GLU 43 N 0.00 -0.70 0.00 0.86 5.08 -1.98 -0.05 114.58 117.79 1pu3 h GLU 43 Ca 0.03 0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1pu3 h GLU 43 Cb 0.21 0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1pu3 h GLU 43 CO -0.00 -0.47 0.00 -1.00 -1.00 0.00 0.00 179.01 176.54 1pu3 h PRO 44 N -1.14 0.00 0.09 2.33 0.13 -1.92 0.56 132.00 132.04 1pu3 h PRO 44 Ca -0.07 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.73 1pu3 h PRO 44 Cb 0.56 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.66 1pu3 h PRO 44 CO 0.12 0.00 -1.77 0.28 -0.23 0.00 0.00 178.00 176.40 1pu3 h VAL 45 N 0.00 0.84 -0.05 1.56 2.07 -1.54 -3.32 116.25 115.81 1pu3 h VAL 45 Ca 0.00 -2.58 -0.11 0.00 0.82 0.00 0.00 66.70 64.83 1pu3 h VAL 45 Cb 0.17 2.56 -0.01 0.00 -1.52 0.00 0.00 31.29 32.48 1pu3 h VAL 45 CO 0.00 0.75 -0.48 0.50 0.02 0.00 0.00 177.57 178.36 1pu3 h LYS 46 N 0.05 0.13 0.00 1.57 3.64 -0.26 -2.72 116.57 118.98 1pu3 h LYS 46 Ca -0.33 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 58.98 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 0.59 0.00 0.00 -2.27 0.00 0.00 179.45 177.87 1pu3 h ALA 47 N 1.40 1.00 -0.22 5.00 0.00 -1.01 -0.48 119.26 124.95 1pu3 h ALA 47 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1pu3 h ALA 47 Cb 0.90 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1pu3 h ALA 47 CO 0.07 0.00 -0.27 0.82 0.00 0.00 0.00 179.25 179.87 1pu3 h ILE 48 N 0.00 1.26 -0.72 0.00 2.04 -1.58 -2.78 117.51 115.73 1pu3 h ILE 48 Ca 0.00 -1.26 0.00 0.00 1.00 0.00 0.00 64.86 64.60 1pu3 h ILE 48 Cb 0.17 1.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.64 1pu3 h ILE 48 CO 0.00 0.40 0.00 0.00 0.00 0.00 0.00 178.15 178.55 1pu3 s LYS 50 N -1.27 3.22 0.00 0.00 2.20 -1.05 -1.01 119.74 121.83 1pu3 s LYS 50 Ca 0.50 2.00 0.00 0.00 -0.36 0.00 0.00 55.97 58.11 1pu3 s LYS 50 Cb 0.28 -4.34 0.00 0.00 -1.51 0.00 0.00 37.83 32.27 1pu3 s LYS 50 CO 0.31 -2.00 0.00 0.41 -0.36 0.00 0.00 175.35 173.71 1pu3 n GLY 51 N 5.63 0.51 3.31 5.54 0.00 -1.26 -5.02 105.19 113.89 1pu3 n GLY 51 Ca 0.28 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.84 1pu3 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pu3 s ILE 52 N -2.16 5.39 -0.16 -0.61 -1.09 -0.18 -4.87 121.20 117.52 1pu3 s ILE 52 Ca 0.00 -2.24 -0.25 0.00 -2.23 0.00 0.00 60.65 55.93 1pu3 s ILE 52 Cb 0.00 -4.37 -0.22 0.00 -1.58 0.00 0.00 42.46 36.29 1pu3 s ILE 52 CO 0.00 -0.98 0.55 0.40 -1.23 0.00 0.00 174.94 173.68 1pu3 h ILE 53 N 5.11 1.41 -3.15 2.92 5.03 -1.88 0.41 117.51 127.37 1pu3 h ILE 53 Ca -0.01 -2.21 -0.53 0.00 -0.12 0.00 0.00 64.86 62.00 1pu3 h ILE 53 Cb 1.05 2.82 0.05 0.00 -3.03 0.00 0.00 36.82 37.71 1pu3 h ILE 53 CO 0.82 0.48 0.79 0.00 -0.68 0.00 0.00 178.15 179.56 1pu3 s ALA 54 N -2.29 3.67 -0.51 1.87 0.00 -1.26 0.02 121.76 123.26 1pu3 s ALA 54 Ca -0.21 1.31 -0.30 0.00 0.00 0.00 0.00 51.96 52.76 1pu3 s ALA 54 Cb -0.00 -3.57 -0.11 0.00 0.00 0.00 0.00 23.12 19.44 1pu3 s ALA 54 CO 0.62 -0.73 2.38 0.45 0.00 0.00 0.00 175.76 178.47 1pu3 n SER 55 N 3.09 1.99 -3.80 0.00 2.88 -1.24 -4.61 113.62 111.93 1pu3 n SER 55 Ca 0.10 -0.01 -0.15 0.00 -1.33 0.00 0.00 58.87 57.48 1pu3 n SER 55 Cb 0.40 -1.36 -0.16 0.00 -0.75 0.00 0.00 64.21 62.35 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 7.54 0.05 -0.40 -1.46 2.20 0.96 -4.93 119.74 123.69 1pu3 s LYS 56 Ca 1.09 0.13 -0.29 0.00 -0.36 0.00 0.00 55.97 56.54 1pu3 s LYS 56 Cb -0.61 -0.26 0.02 0.00 -1.51 0.00 0.00 37.83 35.46 1pu3 s LYS 56 CO 0.39 -0.13 1.26 -0.80 -0.36 0.00 0.00 175.35 175.71 1pu3 s ASN 57 N 0.86 6.56 -0.06 1.43 -0.87 -1.26 -0.05 114.94 121.55 1pu3 s ASN 57 Ca -0.08 0.80 0.04 0.00 -1.57 0.00 0.00 52.86 52.05 1pu3 s ASN 57 Cb -0.11 -2.54 -0.02 0.00 -0.02 0.00 0.00 41.25 38.56 1pu3 s ASN 57 CO -0.02 -1.25 -0.16 0.68 -2.57 0.00 0.00 177.10 173.78 1pu3 s VAL 58 N 4.72 2.90 -0.15 1.60 -7.23 -0.12 -4.93 120.40 117.19 1pu3 s VAL 58 Ca 0.54 -0.77 -0.06 0.00 -1.81 0.00 0.00 61.98 59.88 1pu3 s VAL 58 Cb -0.12 -2.13 -0.04 0.00 0.56 0.00 0.00 36.38 34.65 1pu3 s VAL 58 CO 0.29 0.58 0.07 -0.22 -0.31 0.00 0.00 175.10 175.51 1pu3 s LEU 59 N -0.52 3.91 0.56 1.32 1.98 -1.26 -0.80 118.68 123.87 1pu3 s LEU 59 Ca 0.07 0.19 -0.19 0.00 -2.89 0.00 0.00 54.13 51.30 1pu3 s LEU 59 Cb -0.12 -1.96 -0.05 0.00 0.66 0.00 0.00 46.19 44.72 1pu3 s LEU 59 CO 0.01 0.27 1.14 0.42 -1.89 0.00 0.00 176.35 176.30 1pu3 s THR 60 N -0.19 3.11 -0.83 3.68 -4.23 -0.90 -4.93 115.64 111.36 1pu3 s THR 60 Ca 0.08 0.68 0.26 0.00 -1.18 0.00 0.00 61.69 61.53 1pu3 s THR 60 Cb -0.12 -3.26 0.15 0.00 1.34 0.00 0.00 72.50 70.61 1pu3 s THR 60 CO 0.01 -0.16 1.61 0.35 -0.54 0.00 0.00 174.62 175.89 1pu3 n THR 61 N -1.42 0.26 -4.14 3.99 -2.24 -1.26 -4.74 114.28 104.72 1pu3 n THR 61 Ca 0.12 -0.15 -0.09 0.00 -2.27 0.00 0.00 64.05 61.65 1pu3 n THR 61 Cb 0.51 -0.26 -0.10 0.00 -2.10 0.00 0.00 70.33 68.38 1pu3 n THR 61 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1pu3 s SER 62 N -3.75 0.93 0.29 3.42 0.01 -1.26 -5.10 113.70 108.25 1pu3 s SER 62 Ca 0.10 -1.00 -0.17 0.00 1.31 0.00 0.00 55.95 56.19 1pu3 s SER 62 Cb 0.15 0.13 -0.09 0.00 0.21 0.00 0.00 66.02 66.42 1pu3 s SER 62 CO 0.64 -0.51 0.74 -1.61 0.41 0.00 0.00 173.24 172.91 1pu3 s GLU 63 N -3.84 4.10 0.35 12.44 8.01 -1.26 -4.25 118.70 134.24 1pu3 s GLU 63 Ca 0.10 0.76 0.09 0.00 0.01 0.00 0.00 54.97 55.93 1pu3 s GLU 63 Cb 0.06 -2.58 -0.06 0.00 -4.31 0.00 0.00 34.13 27.24 1pu3 s GLU 63 CO -0.06 0.23 -0.04 -0.06 0.01 0.00 0.00 175.26 175.34 1pu3 s PHE 64 N -1.83 2.47 -0.72 1.61 0.40 0.28 -4.80 117.98 115.39 1pu3 s PHE 64 Ca 0.50 -0.48 -0.26 0.00 -0.60 0.00 0.00 56.93 56.09 1pu3 s PHE 64 Cb -0.12 -1.45 0.04 0.00 0.51 0.00 0.00 43.02 41.99 1pu3 s PHE 64 CO 0.19 0.53 1.21 0.71 0.70 0.00 0.00 175.22 178.56 1pu3 s TYR 65 N -2.58 2.37 0.10 0.36 2.02 -1.26 -2.06 117.35 116.31 1pu3 s TYR 65 Ca 0.34 -0.12 0.02 0.00 -0.37 0.00 0.00 57.07 56.93 1pu3 s TYR 65 Cb 0.02 -4.56 -0.04 0.00 -0.40 0.00 0.00 41.96 36.98 1pu3 s TYR 65 CO 0.18 -1.97 0.19 -0.51 -1.57 0.00 0.00 175.55 171.87 1pu3 s LEU 66 N 5.37 4.16 -0.21 -1.29 1.43 0.14 0.60 118.68 128.88 1pu3 s LEU 66 Ca 0.33 0.13 -0.00 0.00 -1.03 0.00 0.00 54.13 53.56 1pu3 s LEU 66 Cb -0.10 -2.77 0.06 0.00 0.03 0.00 0.00 46.19 43.41 1pu3 s LEU 66 CO 0.15 0.13 -0.04 -0.44 0.23 0.00 0.00 176.35 176.37 1pu3 s SER 67 N -2.76 3.45 -0.35 2.29 0.01 0.69 -0.63 113.70 116.41 1pu3 s SER 67 Ca 0.33 -1.00 -0.18 0.00 1.31 0.00 0.00 55.95 56.41 1pu3 s SER 67 Cb -0.12 -1.01 -0.00 0.00 0.21 0.00 0.00 66.02 65.10 1pu3 s SER 67 CO 0.26 -0.24 0.52 -0.62 0.41 0.00 0.00 173.24 173.57 1pu3 s ASP 68 N 1.54 6.32 -0.26 2.44 2.15 0.88 -0.07 116.67 129.66 1pu3 s ASP 68 Ca -0.03 -0.05 -0.07 0.00 0.43 0.00 0.00 52.55 52.83 1pu3 s ASP 68 Cb -0.18 -2.27 -0.02 0.00 -0.30 0.00 0.00 42.92 40.15 1pu3 s ASP 68 CO -0.07 -0.50 0.06 0.00 -0.17 0.00 0.00 175.17 174.50 1pu3 s ASN 70 N 1.58 2.16 0.21 0.00 2.20 -0.80 0.25 114.94 120.54 1pu3 s ASN 70 Ca 0.06 -0.81 -0.30 0.00 -0.94 0.00 0.00 52.86 50.87 1pu3 s ASN 70 Cb -0.15 -0.09 -0.08 0.00 -2.00 0.00 0.00 41.25 38.92 1pu3 s ASN 70 CO 0.03 -0.11 1.02 0.54 -2.94 0.00 0.00 177.10 175.64 1pu3 s VAL 71 N -2.05 3.96 0.00 3.54 0.11 0.89 0.23 120.40 127.08 1pu3 s VAL 71 Ca 0.10 1.83 0.00 0.00 -2.93 0.00 0.00 61.98 60.98 1pu3 s VAL 71 Cb -0.05 -4.17 0.00 0.00 -1.53 0.00 0.00 36.38 30.63 1pu3 s VAL 71 CO 0.04 0.38 0.00 0.35 -3.33 0.00 0.00 175.10 172.54 1pu3 n THR 72 N 1.87 0.00 1.35 5.04 -2.24 0.28 -4.88 114.28 115.70 1pu3 n THR 72 Ca 0.00 0.00 0.14 0.00 -2.27 0.00 0.00 64.05 61.92 1pu3 n THR 72 Cb 0.47 0.00 0.50 0.00 -2.10 0.00 0.00 70.33 69.19 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 0.83 -4.68 3.42 7.64 -1.26 -4.79 113.62 114.78 1pu3 n SER 73 Ca 0.00 -0.82 -0.33 0.00 1.01 0.00 0.00 58.87 58.73 1pu3 n SER 73 Cb 0.00 0.04 -0.09 0.00 -1.01 0.00 0.00 64.21 63.15 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 -2.43 2.81 -0.07 1.43 0.52 -1.26 -5.07 118.95 114.88 1pu3 s ARG 74 Ca 0.28 -0.58 -0.30 0.00 -0.52 0.00 0.00 55.73 54.61 1pu3 s ARG 74 Cb 0.20 -2.68 -0.04 0.00 0.52 0.00 0.00 34.95 32.94 1pu3 s ARG 74 CO 0.48 0.63 1.49 -1.25 0.02 0.00 0.00 175.30 176.68 1pu3 s PRO 75 N -1.47 4.22 -1.55 3.54 0.04 -1.26 -2.00 135.00 136.52 1pu3 s PRO 75 Ca 0.19 2.00 0.00 0.00 0.04 0.00 0.00 61.00 63.23 1pu3 s PRO 75 Cb -0.11 -3.83 0.00 0.00 0.04 0.00 0.00 34.50 30.60 1pu3 s PRO 75 CO 0.09 -0.75 0.00 0.00 0.04 0.00 0.00 177.00 176.38 1pu3 s LYS 77 N -4.45 3.73 0.11 0.00 2.47 -0.84 -4.93 119.74 115.81 1pu3 s LYS 77 Ca 0.00 -0.48 0.06 0.00 -1.56 0.00 0.00 55.97 53.99 1pu3 s LYS 77 Cb 0.00 -3.05 -0.04 0.00 -1.46 0.00 0.00 37.83 33.28 1pu3 s LYS 77 CO 0.00 0.17 -0.05 0.71 0.16 0.00 0.00 175.35 176.34 1pu3 s TYR 78 N 0.59 2.85 -0.13 4.03 2.02 -1.26 -0.55 117.35 124.90 1pu3 s TYR 78 Ca -0.01 -0.10 -0.01 0.00 -0.37 0.00 0.00 57.07 56.58 1pu3 s TYR 78 Cb -0.14 -1.47 -0.02 0.00 -0.40 0.00 0.00 41.96 39.93 1pu3 s TYR 78 CO 0.02 0.46 -0.10 0.21 -1.57 0.00 0.00 175.55 174.57 1pu3 s LYS 79 N -2.33 3.36 0.05 -0.62 2.20 0.14 -4.82 119.74 117.72 1pu3 s LYS 79 Ca 0.24 -0.62 -0.09 0.00 -0.36 0.00 0.00 55.97 55.14 1pu3 s LYS 79 Cb -0.11 -2.70 -0.05 0.00 -1.51 0.00 0.00 37.83 33.45 1pu3 s LYS 79 CO 0.16 0.29 0.36 -1.17 -0.36 0.00 0.00 175.35 174.63 1pu3 s LEU 80 N 0.17 4.36 -0.18 5.43 1.98 -1.26 -1.90 118.68 127.28 1pu3 s LEU 80 Ca -0.05 0.71 -0.04 0.00 -2.89 0.00 0.00 54.13 51.86 1pu3 s LEU 80 Cb -0.15 -2.88 0.08 0.00 0.66 0.00 0.00 46.19 43.91 1pu3 s LEU 80 CO 0.04 0.20 0.20 -0.75 -1.89 0.00 0.00 176.35 174.15 1pu3 s LYS 81 N -1.86 0.15 -0.23 1.98 2.20 -0.35 -4.94 119.74 116.70 1pu3 s LYS 81 Ca 0.31 0.24 -0.25 0.00 -0.36 0.00 0.00 55.97 55.91 1pu3 s LYS 81 Cb -0.14 -1.12 -0.01 0.00 -1.51 0.00 0.00 37.83 35.06 1pu3 s LYS 81 CO 0.17 -0.60 0.83 0.15 -0.36 0.00 0.00 175.35 175.54 1pu3 s LYS 82 N 2.30 4.20 0.19 4.03 1.02 -1.26 -0.09 119.74 130.13 1pu3 s LYS 82 Ca 0.06 0.95 -0.02 0.00 0.02 0.00 0.00 55.97 56.98 1pu3 s LYS 82 Cb -0.15 -3.64 -0.04 0.00 -0.52 0.00 0.00 37.83 33.48 1pu3 s LYS 82 CO -0.11 -0.49 0.13 -1.12 -0.92 0.00 0.00 175.35 172.84 1pu3 s SER 83 N 1.32 0.17 -0.17 2.83 0.01 0.20 -5.01 113.70 113.05 1pu3 s SER 83 Ca 0.35 -1.32 -0.01 0.00 1.31 0.00 0.00 55.95 56.28 1pu3 s SER 83 Cb -0.15 0.37 0.05 0.00 0.21 0.00 0.00 66.02 66.49 1pu3 s SER 83 CO 0.08 -0.83 -0.02 -0.89 0.41 0.00 0.00 173.24 171.99 1pu3 s THR 84 N -4.13 0.94 0.16 1.44 2.01 -1.26 0.25 115.64 115.05 1pu3 s THR 84 Ca 0.35 -0.62 -0.15 0.00 0.31 0.00 0.00 61.69 61.58 1pu3 s THR 84 Cb 0.07 -1.21 0.02 0.00 0.01 0.00 0.00 72.50 71.38 1pu3 s THR 84 CO 0.09 0.02 0.41 0.21 -0.69 0.00 0.00 174.62 174.66 1pu3 s ASN 85 N 1.69 -0.16 1.07 3.53 3.84 -0.87 -4.84 114.94 119.18 1pu3 s ASN 85 Ca -0.00 -0.51 -0.16 0.00 0.21 0.00 0.00 52.86 52.40 1pu3 s ASN 85 Cb -0.16 0.49 0.22 0.00 -0.55 0.00 0.00 41.25 41.26 1pu3 s ASN 85 CO -0.07 -0.92 1.15 -0.54 -2.79 0.00 0.00 177.10 173.92 1pu3 s LYS 86 N -3.86 -0.13 -0.10 0.43 1.02 -1.26 -0.56 119.74 115.28 1pu3 s LYS 86 Ca 0.08 0.04 -0.29 0.00 0.02 0.00 0.00 55.97 55.82 1pu3 s LYS 86 Cb 0.01 -1.71 0.07 0.00 -0.52 0.00 0.00 37.83 35.68 1pu3 s LYS 86 CO -0.06 -3.00 0.68 -0.59 -0.92 0.00 0.00 175.35 171.45 1pu3 s PHE 87 N -3.21 -0.68 -0.20 3.18 -0.12 -1.26 0.39 117.98 116.07 1pu3 s PHE 87 Ca 0.69 1.30 -0.10 0.00 -0.05 0.00 0.00 56.93 58.77 1pu3 s PHE 87 Cb -0.11 0.37 -0.05 0.00 -0.63 0.00 0.00 43.02 42.60 1pu3 s PHE 87 CO 0.55 -0.55 0.13 0.00 -0.05 0.00 0.00 175.22 175.30 1pu3 s VAL 89 N 0.36 1.82 -0.54 0.00 -7.23 0.02 -1.40 120.40 113.43 1pu3 s VAL 89 Ca 0.08 -1.15 -0.28 0.00 -1.81 0.00 0.00 61.98 58.82 1pu3 s VAL 89 Cb -0.11 -1.55 0.03 0.00 0.56 0.00 0.00 36.38 35.31 1pu3 s VAL 89 CO -0.02 0.36 1.20 -0.89 -0.31 0.00 0.00 175.10 175.44 1pu3 s THR 90 N -0.69 4.06 -0.14 5.32 2.01 0.62 -0.95 115.64 125.88 1pu3 s THR 90 Ca 0.09 1.00 -0.18 0.00 0.31 0.00 0.00 61.69 62.90 1pu3 s THR 90 Cb -0.09 -4.65 -0.04 0.00 0.01 0.00 0.00 72.50 67.73 1pu3 s THR 90 CO 0.01 -1.20 0.49 0.00 -0.69 0.00 0.00 174.62 173.22 1pu3 s GLU 92 N 0.86 -0.05 -1.31 0.00 2.12 0.03 -0.03 118.70 120.32 1pu3 s GLU 92 Ca 0.26 0.42 -0.06 0.00 0.36 0.00 0.00 54.97 55.95 1pu3 s GLU 92 Cb -0.15 -0.44 0.01 0.00 0.26 0.00 0.00 34.13 33.81 1pu3 s GLU 92 CO 0.10 -0.32 1.08 0.09 -0.54 0.00 0.00 175.26 175.68 1pu3 n ASN 93 N 5.27 -4.46 -0.58 -1.70 3.02 0.10 -2.29 115.26 114.62 1pu3 n ASN 93 Ca -0.04 -0.60 -0.08 0.00 -0.03 0.00 0.00 54.58 53.83 1pu3 n ASN 93 Cb 0.50 -4.94 -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 -4.64 -0.91 -3.98 3.52 6.02 0.14 -4.90 117.38 112.63 1pu3 n GLN 94 Ca -0.11 0.69 -0.15 0.00 -0.01 0.00 0.00 57.00 57.42 1pu3 n GLN 94 Cb 0.60 -4.63 -0.15 0.00 1.02 0.00 0.00 30.24 27.09 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 -2.09 0.24 -0.15 -1.58 0.00 -0.97 -4.31 121.76 112.90 1pu3 s ALA 95 Ca 0.00 -0.02 -0.29 0.00 0.00 0.00 0.00 51.96 51.66 1pu3 s ALA 95 Cb 0.00 -0.14 -0.06 0.00 0.00 0.00 0.00 23.12 22.92 1pu3 s ALA 95 CO 0.00 0.01 2.12 -2.14 0.00 0.00 0.00 175.76 175.75 1pu3 s PRO 96 N 0.29 3.45 -0.12 0.00 0.02 -1.26 -0.79 135.00 136.58 1pu3 s PRO 96 Ca -0.03 2.18 0.13 0.00 0.02 0.00 0.00 61.00 63.30 1pu3 s PRO 96 Cb -0.05 -4.30 -0.19 0.00 0.02 0.00 0.00 34.50 29.98 1pu3 s PRO 96 CO -0.01 -1.75 0.10 1.33 -0.33 0.00 0.00 177.00 176.34 1pu3 n VAL 97 N 7.07 0.82 -4.19 3.83 0.24 -0.14 -3.86 118.33 122.10 1pu3 n VAL 97 Ca 0.26 -0.56 -0.16 0.00 -2.04 0.00 0.00 64.34 61.84 1pu3 n VAL 97 Cb 0.44 -0.50 -0.13 0.00 -1.47 0.00 0.00 33.84 32.19 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 -2.46 0.90 -0.25 6.34 3.76 -1.15 -4.04 115.29 118.39 1pu3 s HIS 98 Ca -0.07 -0.38 -0.09 0.00 -0.15 0.00 0.00 55.06 54.37 1pu3 s HIS 98 Cb 0.05 -0.53 -0.04 0.00 1.11 0.00 0.00 32.58 33.17 1pu3 s HIS 98 CO 0.59 -0.01 0.12 0.12 -0.85 0.00 0.00 174.74 174.71 1pu3 s PHE 99 N -1.00 3.18 0.00 1.40 5.36 -1.26 -0.27 117.98 125.39 1pu3 s PHE 99 Ca -0.03 -0.08 0.00 0.00 -0.96 0.00 0.00 56.93 55.86 1pu3 s PHE 99 Cb -0.08 -2.27 0.00 0.00 -0.34 0.00 0.00 43.02 40.33 1pu3 s PHE 99 CO 0.01 -0.16 0.00 0.28 -1.46 0.00 0.00 175.22 173.89 1pu3 n VAL 100 N 4.70 0.00 0.00 3.12 0.31 -0.49 -4.93 118.33 121.04 1pu3 n VAL 100 Ca -0.15 0.46 0.00 0.00 -0.01 0.00 0.00 64.34 64.64 1pu3 n VAL 100 Cb 0.52 -1.40 0.00 0.00 -0.91 0.00 0.00 33.84 32.04 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 0.76 3.88 2.92 0.00 -1.12 -4.99 105.19 108.55 1pu3 n GLY 101 Ca 0.00 -0.83 -0.30 0.00 0.00 0.00 0.00 46.02 44.89 1pu3 n GLY 101 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1pu3 s VAL 102 N -2.00 4.75 0.00 1.61 -7.23 -1.26 0.15 120.40 116.43 1pu3 s VAL 102 Ca 0.00 0.69 0.00 0.00 -1.81 0.00 0.00 61.98 60.86 1pu3 s VAL 102 Cb 0.00 -3.79 0.00 0.00 0.56 0.00 0.00 36.38 33.15 1pu3 s VAL 102 CO 0.00 -0.75 0.00 0.61 -0.31 0.00 0.00 175.10 174.65 1pu3 n GLY 103 N -1.85 1.97 3.77 2.32 0.00 0.16 -4.83 105.19 106.73 1pu3 n GLY 103 Ca 0.03 -0.41 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.01 0.06 0.00 1.61 1.04 -1.26 -4.55 113.70 110.59 1pu3 s SER 104 Ca 0.00 -1.08 0.26 0.00 0.48 0.00 0.00 55.95 55.61 1pu3 s SER 104 Cb 0.00 0.80 0.70 0.00 0.10 0.00 0.00 66.02 67.62 1pu3 s SER 104 CO 0.00 -1.56 1.55 0.00 0.98 0.00 0.00 173.24 174.21