#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qr5 s GLU 2 N 0.00 2.75 -0.05 3.17 0.41 -0.98 -4.95 118.70 119.06 1qr5 s GLU 2 Ca 0.00 -1.06 -0.29 0.00 -0.41 0.00 0.00 54.97 53.21 1qr5 s GLU 2 Cb 0.00 -2.67 0.10 0.00 -1.78 0.00 0.00 34.13 29.78 1qr5 s GLU 2 CO 0.00 -0.40 0.82 1.14 -0.49 0.00 0.00 175.26 176.32 1qr5 s GLN 3 N -4.48 0.89 -0.30 1.61 1.03 -1.26 -1.72 119.66 115.44 1qr5 s GLN 3 Ca 0.55 0.01 -0.12 0.00 0.04 0.00 0.00 55.36 55.84 1qr5 s GLN 3 Cb -0.10 0.42 0.13 0.00 0.03 0.00 0.00 33.01 33.48 1qr5 s GLN 3 CO 0.35 -0.32 0.72 -0.65 -2.54 0.00 0.00 175.29 172.85 1qr5 s GLN 4 N -1.90 0.55 0.32 9.60 -1.52 0.24 -4.96 119.66 121.99 1qr5 s GLN 4 Ca -0.03 1.28 -0.08 0.00 -1.95 0.00 0.00 55.36 54.58 1qr5 s GLN 4 Cb -0.00 0.66 -0.06 0.00 -0.22 0.00 0.00 33.01 33.39 1qr5 s GLN 4 CO 0.00 -0.17 0.63 -1.54 -0.25 0.00 0.00 175.29 173.96 1qr5 s SER 5 N 2.57 6.52 0.24 5.90 1.04 -1.26 -1.61 113.70 127.10 1qr5 s SER 5 Ca -0.06 0.91 0.04 0.00 0.48 0.00 0.00 55.95 57.32 1qr5 s SER 5 Cb -0.10 -2.23 -0.01 0.00 0.10 0.00 0.00 66.02 63.78 1qr5 s SER 5 CO -0.19 -0.24 0.24 -1.22 0.98 0.00 0.00 173.24 172.81 1qr5 n TYR 6 N -0.87 -0.72 -3.28 5.02 4.01 -0.75 -4.95 117.16 115.62 1qr5 n TYR 6 Ca 0.00 -1.91 -0.16 0.00 -0.16 0.00 0.00 57.90 55.68 1qr5 n TYR 6 Cb 0.54 0.25 -0.06 0.00 -0.31 0.00 0.00 39.34 39.76 1qr5 n TYR 6 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 1qr5 s THR 7 N -2.89 -0.36 0.91 -0.72 -1.32 -1.26 -2.47 115.64 107.53 1qr5 s THR 7 Ca 0.26 -1.17 -0.12 0.00 -1.21 0.00 0.00 61.69 59.45 1qr5 s THR 7 Cb 0.01 -0.62 0.14 0.00 -1.51 0.00 0.00 72.50 70.52 1qr5 s THR 7 CO 0.19 -0.57 1.12 -0.63 -2.21 0.00 0.00 174.62 172.52 1qr5 s ILE 8 N 1.18 2.18 0.00 5.08 1.01 -0.29 -4.79 121.20 125.56 1qr5 s ILE 8 Ca 0.21 0.06 0.00 0.00 0.00 0.00 0.00 60.65 60.92 1qr5 s ILE 8 Cb -0.10 -2.75 0.00 0.00 0.01 0.00 0.00 42.46 39.62 1qr5 s ILE 8 CO -0.05 -0.08 0.00 2.30 0.00 0.00 0.00 174.94 177.11 1qr5 n ILE 9 N -3.80 0.00 -2.03 2.92 -6.64 -1.26 0.12 119.36 108.67 1qr5 n ILE 9 Ca 0.06 0.00 -0.27 0.00 -1.77 0.00 0.00 62.75 60.77 1qr5 n ILE 9 Cb 0.58 0.00 -0.06 0.00 -1.44 0.00 0.00 39.64 38.72 1qr5 n ILE 9 CO 0.00 0.00 0.00 1.51 -1.77 0.00 0.00 176.55 176.29 1qr5 s ASP 10 N -0.64 4.95 0.00 7.28 -4.77 -1.26 -3.84 116.67 118.39 1qr5 s ASP 10 Ca 0.00 -1.43 0.00 0.00 -3.30 0.00 0.00 52.55 47.82 1qr5 s ASP 10 Cb 0.00 -2.58 0.00 0.00 -1.09 0.00 0.00 42.92 39.25 1qr5 s ASP 10 CO 0.00 -3.13 0.82 -1.84 0.70 0.00 0.00 175.17 171.72 1qr5 n GLU 11 N 8.39 0.00 0.07 2.11 0.00 -1.26 -0.34 120.64 129.62 1qr5 n GLU 11 Ca 0.44 0.34 -0.06 0.00 0.00 0.00 0.00 57.16 57.87 1qr5 n GLU 11 Cb 0.47 -1.56 -0.07 0.00 0.00 0.00 0.00 31.44 30.27 1qr5 n GLU 11 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.13 178.28 1qr5 h THR 12 N 0.00 1.67 0.00 3.84 2.02 -1.85 -3.42 112.91 115.16 1qr5 h THR 12 Ca 0.00 -3.20 0.00 0.00 0.77 0.00 0.00 66.41 63.98 1qr5 h THR 12 Cb 0.12 2.73 0.00 0.00 -1.74 0.00 0.00 68.15 69.26 1qr5 h THR 12 CO 0.00 0.91 0.00 0.61 0.37 0.00 0.00 175.52 177.41 1qr5 n GLY 13 N 1.17 -1.74 3.57 2.16 0.00 0.54 -4.79 105.19 106.10 1qr5 n GLY 13 Ca -0.00 -2.04 -0.37 0.00 0.00 0.00 0.00 46.02 43.60 1qr5 n GLY 13 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1qr5 s ILE 14 N 0.00 3.83 0.00 -0.61 1.01 -1.26 -4.97 121.20 119.20 1qr5 s ILE 14 Ca 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 60.65 59.70 1qr5 s ILE 14 Cb 0.00 -4.83 0.00 0.00 0.01 0.00 0.00 42.46 37.64 1qr5 s ILE 14 CO 0.00 -1.67 0.00 0.00 0.00 0.00 0.00 174.94 173.27 1qr5 n HIS 15 N 10.30 -1.50 -0.00 3.97 1.44 -1.26 -4.34 115.22 123.84 1qr5 n HIS 15 Ca 0.39 0.00 0.10 0.00 -2.01 0.00 0.00 57.72 56.20 1qr5 n HIS 15 Cb 0.49 0.00 0.51 0.00 0.12 0.00 0.00 29.99 31.11 1qr5 n HIS 15 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1qr5 h ALA 16 N -2.00 1.96 0.26 1.59 0.00 -1.99 -0.98 119.26 118.10 1qr5 h ALA 16 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1qr5 h ALA 16 Cb 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1qr5 h ALA 16 CO 0.00 -0.04 -0.13 -0.09 0.00 0.00 0.00 179.25 179.00 1qr5 h ARG 17 N 0.36 -0.34 -0.11 0.00 2.43 -1.99 -3.03 114.38 111.71 1qr5 h ARG 17 Ca 0.20 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.36 1qr5 h ARG 17 Cb 0.31 0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 1qr5 h ARG 17 CO -0.05 -0.23 -0.06 -1.00 -1.51 0.00 0.00 179.97 177.12 1qr5 h PRO 18 N -0.99 0.15 0.57 0.20 0.13 -1.88 -2.54 132.00 127.65 1qr5 h PRO 18 Ca -0.04 -0.02 -0.03 0.00 -0.87 0.00 0.00 66.00 65.04 1qr5 h PRO 18 Cb 0.27 -0.03 0.01 0.00 0.13 0.00 0.00 31.00 31.38 1qr5 h PRO 18 CO 0.06 0.23 -0.28 0.00 -0.23 0.00 0.00 178.00 177.78 1qr5 h ALA 19 N 1.79 -1.04 -0.82 -0.56 0.00 -1.30 -0.63 119.26 116.71 1qr5 h ALA 19 Ca 0.03 -0.17 0.19 0.00 0.00 0.00 0.00 54.91 54.97 1qr5 h ALA 19 Cb 0.22 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 1qr5 h ALA 19 CO 0.01 -0.98 0.56 1.15 0.00 0.00 0.00 179.25 179.99 1qr5 h THR 20 N -0.89 0.69 0.42 0.00 2.02 -1.53 -0.77 112.91 112.86 1qr5 h THR 20 Ca -0.08 -0.09 -0.02 0.00 0.77 0.00 0.00 66.41 66.99 1qr5 h THR 20 Cb 0.59 0.39 0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1qr5 h THR 20 CO 0.13 0.05 -0.20 0.24 0.37 0.00 0.00 175.52 176.11 1qr5 h MET 21 N 0.28 -0.55 -0.93 6.66 2.86 -1.31 -2.82 114.93 119.12 1qr5 h MET 21 Ca 0.41 0.04 0.07 0.00 -2.06 0.00 0.00 59.70 58.15 1qr5 h MET 21 Cb 1.18 0.12 -0.06 0.00 0.06 0.00 0.00 31.60 32.90 1qr5 h MET 21 CO -0.11 -0.25 0.61 -0.07 1.06 0.00 0.00 176.91 178.15 1qr5 h LEU 22 N -0.83 0.94 0.25 1.22 3.38 -0.20 0.18 115.31 120.24 1qr5 h LEU 22 Ca -0.06 0.01 0.01 0.00 0.09 0.00 0.00 57.88 57.93 1qr5 h LEU 22 Cb 0.55 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 41.07 1qr5 h LEU 22 CO 0.10 0.60 -0.43 0.58 0.09 0.00 0.00 178.44 179.38 1qr5 h VAL 23 N 1.06 0.15 0.37 1.22 2.07 -1.13 0.29 116.25 120.28 1qr5 h VAL 23 Ca 0.40 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.91 1qr5 h VAL 23 Cb 0.20 0.15 0.00 0.00 -1.52 0.00 0.00 31.29 30.12 1qr5 h VAL 23 CO -0.16 0.00 -0.18 -0.61 0.02 0.00 0.00 177.57 176.65 1qr5 h GLN 24 N -0.75 -0.48 0.31 1.57 4.15 -1.21 -0.56 115.11 118.15 1qr5 h GLN 24 Ca -0.01 0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.45 1qr5 h GLN 24 Cb 0.72 0.11 -0.03 0.00 0.21 0.00 0.00 27.48 28.48 1qr5 h GLN 24 CO -0.17 -0.16 -0.50 1.79 -1.93 0.00 0.00 178.83 177.86 1qr5 h THR 25 N -0.84 0.04 -0.25 2.39 1.35 -0.65 0.64 112.91 115.59 1qr5 h THR 25 Ca -0.05 0.00 0.02 0.00 -0.55 0.00 0.00 66.41 65.83 1qr5 h THR 25 Cb 0.53 0.04 -0.02 0.00 -1.73 0.00 0.00 68.15 66.97 1qr5 h THR 25 CO 0.08 0.00 0.12 0.00 -0.25 0.00 0.00 175.52 175.47 1qr5 h ALA 26 N -0.63 0.30 -0.12 6.62 0.00 -0.53 -1.07 119.26 123.83 1qr5 h ALA 26 Ca -0.03 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1qr5 h ALA 26 Cb 0.80 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1qr5 h ALA 26 CO -0.17 -0.29 0.05 1.03 0.00 0.00 0.00 179.25 179.87 1qr5 h SER 27 N 0.25 0.14 0.03 0.00 0.87 -0.84 0.30 113.55 114.29 1qr5 h SER 27 Ca 0.11 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.66 1qr5 h SER 27 Cb 0.04 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 1qr5 h SER 27 CO -0.08 0.13 -0.01 0.11 -0.53 0.00 0.00 176.83 176.44 1qr5 h LYS 28 N 0.16 -0.03 -0.52 2.24 1.57 0.12 -3.20 116.57 116.90 1qr5 h LYS 28 Ca 0.04 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 1qr5 h LYS 28 Cb 0.03 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.33 1qr5 h LYS 28 CO -0.01 0.37 0.10 0.74 -0.57 0.00 0.00 179.45 180.08 1qr5 h PHE 29 N -0.44 0.89 0.00 -1.35 0.04 -0.80 -3.46 116.94 111.82 1qr5 h PHE 29 Ca -0.00 -0.12 0.00 0.00 2.80 0.00 0.00 57.97 60.65 1qr5 h PHE 29 Cb 0.42 -0.25 0.00 0.00 2.20 0.00 0.00 35.95 38.32 1qr5 h PHE 29 CO 0.06 0.80 0.00 -0.40 -0.60 0.00 0.00 178.31 178.17 1qr5 n ASP 30 N -4.41 0.00 -4.77 2.17 5.75 0.10 -4.01 116.55 111.39 1qr5 n ASP 30 Ca 0.02 0.00 -0.38 0.00 -0.01 0.00 0.00 54.79 54.42 1qr5 n ASP 30 Cb 0.24 -0.51 -0.00 0.00 -1.03 0.00 0.00 41.12 39.82 1qr5 n ASP 30 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 1qr5 s SER 31 N -2.85 6.14 -0.50 -1.12 1.04 -1.26 -4.96 113.70 110.19 1qr5 s SER 31 Ca 0.00 2.43 -0.28 0.00 0.48 0.00 0.00 55.95 58.58 1qr5 s SER 31 Cb 0.00 -2.61 0.03 0.00 0.10 0.00 0.00 66.02 63.54 1qr5 s SER 31 CO 0.00 -0.95 1.12 -0.62 0.98 0.00 0.00 173.24 173.77 1qr5 s ASP 32 N -1.17 6.56 -0.25 7.02 -1.08 -1.07 -4.75 116.67 121.93 1qr5 s ASP 32 Ca 0.62 0.30 -0.12 0.00 -0.52 0.00 0.00 52.55 52.83 1qr5 s ASP 32 Cb -0.32 -2.53 -0.05 0.00 -1.46 0.00 0.00 42.92 38.56 1qr5 s ASP 32 CO 0.39 -1.28 0.23 -0.63 0.52 0.00 0.00 175.17 174.40 1qr5 s ILE 33 N 4.47 5.30 -0.47 4.11 1.01 -1.25 -0.02 121.20 134.35 1qr5 s ILE 33 Ca 0.45 0.31 -0.16 0.00 0.00 0.00 0.00 60.65 61.24 1qr5 s ILE 33 Cb -0.08 -3.57 0.06 0.00 0.01 0.00 0.00 42.46 38.89 1qr5 s ILE 33 CO 0.29 0.28 0.44 0.00 0.00 0.00 0.00 174.94 175.95 1qr5 s GLN 34 N 1.39 3.02 -0.34 2.79 -2.07 0.20 -2.65 119.66 122.01 1qr5 s GLN 34 Ca 0.10 -1.18 -0.14 0.00 -1.82 0.00 0.00 55.36 52.32 1qr5 s GLN 34 Cb -0.15 -4.10 -0.02 0.00 -1.09 0.00 0.00 33.01 27.66 1qr5 s GLN 34 CO 0.07 -1.03 0.29 -1.17 -1.32 0.00 0.00 175.29 172.14 1qr5 s LEU 35 N 1.89 4.45 0.58 2.60 0.20 0.82 -0.98 118.68 128.24 1qr5 s LEU 35 Ca 0.07 -0.31 0.03 0.00 0.69 0.00 0.00 54.13 54.61 1qr5 s LEU 35 Cb -0.22 -2.23 0.06 0.00 -0.43 0.00 0.00 46.19 43.37 1qr5 s LEU 35 CO 0.09 -0.27 0.80 -1.61 -0.29 0.00 0.00 176.35 175.07 1qr5 s GLU 36 N 1.86 2.35 0.28 1.98 8.01 0.79 -2.64 118.70 131.33 1qr5 s GLU 36 Ca 0.09 -1.02 0.06 0.00 0.01 0.00 0.00 54.97 54.10 1qr5 s GLU 36 Cb -0.17 -2.51 -0.06 0.00 -4.31 0.00 0.00 34.13 27.09 1qr5 s GLU 36 CO 0.11 -0.85 -0.04 -0.47 0.01 0.00 0.00 175.26 174.02 1qr5 s TYR 37 N -2.78 1.93 -0.12 1.61 5.04 -0.86 -2.55 117.35 119.63 1qr5 s TYR 37 Ca 0.60 -0.73 0.12 0.00 -2.44 0.00 0.00 57.07 54.62 1qr5 s TYR 37 Cb -0.09 -1.12 0.67 0.00 0.35 0.00 0.00 41.96 41.77 1qr5 s TYR 37 CO 0.39 0.24 1.28 0.27 -1.34 0.00 0.00 175.55 176.39 1qr5 n ASN 38 N -0.58 0.32 -2.69 4.32 6.94 -0.27 -2.35 115.26 120.94 1qr5 n ASN 38 Ca -0.05 0.55 -0.07 0.00 -0.02 0.00 0.00 54.58 54.99 1qr5 n ASN 38 Cb 0.64 -0.52 0.10 0.00 -2.36 0.00 0.00 39.78 37.63 1qr5 n ASN 38 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1qr5 n GLY 39 N -1.29 1.41 3.94 4.83 0.00 -1.26 -5.10 105.19 107.72 1qr5 n GLY 39 Ca -0.01 -0.38 0.01 0.00 0.00 0.00 0.00 46.02 45.64 1qr5 n GLY 39 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1qr5 s LYS 40 N -0.56 0.55 -0.30 1.61 2.20 -0.99 -5.16 119.74 117.09 1qr5 s LYS 40 Ca 0.23 -0.35 -0.06 0.00 -0.36 0.00 0.00 55.97 55.42 1qr5 s LYS 40 Cb 0.41 0.16 0.16 0.00 -1.51 0.00 0.00 37.83 37.04 1qr5 s LYS 40 CO -0.06 -0.26 0.62 0.21 -0.36 0.00 0.00 175.35 175.50 1qr5 s LYS 41 N -2.08 0.57 0.19 4.03 2.36 -1.26 -2.02 119.74 121.53 1qr5 s LYS 41 Ca 0.27 1.25 -0.04 0.00 -2.55 0.00 0.00 55.97 54.90 1qr5 s LYS 41 Cb -0.00 0.72 0.02 0.00 -1.05 0.00 0.00 37.83 37.51 1qr5 s LYS 41 CO 0.00 -0.39 0.32 1.33 1.55 0.00 0.00 175.35 178.17 1qr5 n VAL 42 N 5.44 0.00 -3.05 4.02 0.24 -1.08 -4.98 118.33 118.91 1qr5 n VAL 42 Ca -0.07 -0.77 -0.38 0.00 -2.04 0.00 0.00 64.34 61.08 1qr5 n VAL 42 Cb 0.50 0.55 -0.06 0.00 -1.47 0.00 0.00 33.84 33.36 1qr5 n VAL 42 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 1qr5 s ASN 43 N -2.12 7.26 -0.12 -1.34 2.47 -1.26 -0.12 114.94 119.71 1qr5 s ASN 43 Ca 0.12 1.54 -0.02 0.00 0.42 0.00 0.00 52.86 54.92 1qr5 s ASN 43 Cb -0.01 -2.46 -0.06 0.00 -1.45 0.00 0.00 41.25 37.27 1qr5 s ASN 43 CO 0.09 0.17 1.38 0.00 -3.72 0.00 0.00 177.10 175.03 1qr5 n LEU 44 N 1.38 1.65 -0.00 3.21 -0.00 -1.08 -4.30 117.00 117.85 1qr5 n LEU 44 Ca -0.05 -1.40 0.00 0.00 -0.00 0.00 0.00 56.01 54.56 1qr5 n LEU 44 Cb 0.50 -0.49 0.31 0.00 -0.00 0.00 0.00 43.42 43.74 1qr5 n LEU 44 CO 0.45 -0.04 0.97 0.50 -0.00 0.00 0.00 177.39 179.27 1qr5 h LYS 45 N 5.74 0.54 0.00 1.47 3.64 -1.91 -3.46 116.57 122.59 1qr5 h LYS 45 Ca 0.10 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1qr5 h LYS 45 Cb 0.31 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.05 1qr5 h LYS 45 CO 0.64 0.53 0.00 -1.13 -2.27 0.00 0.00 179.45 177.22 1qr5 n SER 46 N -4.31 0.00 0.23 4.20 3.41 -1.26 -4.52 113.62 111.36 1qr5 n SER 46 Ca 0.02 0.00 0.18 0.00 -0.26 0.00 0.00 58.87 58.81 1qr5 n SER 46 Cb 0.22 0.00 0.81 0.00 -0.26 0.00 0.00 64.21 64.97 1qr5 n SER 46 CO 0.00 0.00 0.00 0.40 -0.16 0.00 0.00 175.04 175.28 1qr5 h ILE 47 N 0.00 0.20 0.00 -1.33 2.04 -1.97 -3.29 117.51 113.17 1qr5 h ILE 47 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1qr5 h ILE 47 Cb 0.00 0.69 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 1qr5 h ILE 47 CO 0.00 0.00 0.00 0.80 0.00 0.00 0.00 178.15 178.95 1qr5 n MET 48 N -3.33 0.00 0.27 2.37 0.00 -1.26 -4.92 117.12 110.25 1qr5 n MET 48 Ca 0.02 0.00 -0.16 0.00 -0.00 0.00 0.00 57.70 57.56 1qr5 n MET 48 Cb 0.45 0.00 -0.08 0.00 0.00 0.00 0.00 33.22 33.60 1qr5 n MET 48 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 175.97 176.75 1qr5 h GLY 49 N 0.00 -0.80 0.78 -5.12 0.00 -1.81 0.38 103.07 96.50 1qr5 h GLY 49 Ca 0.00 0.35 -0.06 0.00 0.00 0.00 0.00 47.33 47.62 1qr5 h GLY 49 CO 0.00 -0.29 -0.13 -2.08 0.00 0.00 0.00 176.54 174.04 1qr5 h VAL 50 N -0.74 1.32 -0.69 4.60 2.07 -1.76 -2.79 116.25 118.25 1qr5 h VAL 50 Ca -0.05 -1.23 0.00 0.00 0.82 0.00 0.00 66.70 66.24 1qr5 h VAL 50 Cb 0.63 1.75 -0.03 0.00 -1.52 0.00 0.00 31.29 32.11 1qr5 h VAL 50 CO 0.02 0.37 0.44 0.00 0.02 0.00 0.00 177.57 178.42 1qr5 h MET 51 N 0.06 0.91 0.17 1.57 -0.00 -1.62 -2.67 114.93 113.36 1qr5 h MET 51 Ca 0.03 -0.06 -0.01 0.00 -0.00 0.00 0.00 59.70 59.66 1qr5 h MET 51 Cb 0.64 -0.20 0.00 0.00 -0.00 0.00 0.00 31.60 32.03 1qr5 h MET 51 CO 0.03 0.62 -0.08 1.03 -0.00 0.00 0.00 176.91 178.51 1qr5 h SER 52 N 0.94 -0.20 0.27 -0.10 0.87 -0.16 -2.06 113.55 113.11 1qr5 h SER 52 Ca 0.25 -0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1qr5 h SER 52 Cb -0.09 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 61.93 1qr5 h SER 52 CO -0.05 -0.13 0.00 0.00 -0.53 0.00 0.00 176.83 176.12 1qr5 n LEU 53 N -5.18 0.17 -0.93 2.23 -0.00 -1.06 -4.95 117.00 107.28 1qr5 n LEU 53 Ca -0.09 0.56 0.00 0.00 -0.00 0.00 0.00 56.01 56.48 1qr5 n LEU 53 Cb 0.12 -0.56 0.00 0.00 -0.00 0.00 0.00 43.42 42.98 1qr5 n LEU 53 CO 0.34 -0.49 -0.13 0.61 -0.00 0.00 0.00 177.39 177.73 1qr5 n GLY 54 N -0.76 -4.10 2.74 1.47 0.00 -0.78 -4.95 105.19 98.82 1qr5 n GLY 54 Ca 0.01 -0.62 -0.29 0.00 0.00 0.00 0.00 46.02 45.12 1qr5 n GLY 54 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1qr5 n VAL 55 N 0.51 3.26 -0.77 1.61 0.31 -1.26 -4.95 118.33 117.04 1qr5 n VAL 55 Ca 0.00 -5.53 0.00 0.00 -0.01 0.00 0.00 64.34 58.80 1qr5 n VAL 55 Cb 0.00 -1.68 0.00 0.00 -0.91 0.00 0.00 33.84 31.25 1qr5 n VAL 55 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1qr5 n GLY 56 N 0.22 -0.87 3.69 2.92 0.00 -1.26 -3.99 105.19 105.89 1qr5 n GLY 56 Ca 0.32 -1.68 -0.42 0.00 0.00 0.00 0.00 46.02 44.24 1qr5 n GLY 56 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1qr5 s LYS 57 N -1.96 4.37 0.00 1.61 2.20 -1.25 -2.42 119.74 122.28 1qr5 s LYS 57 Ca 0.00 1.65 0.00 0.00 -0.36 0.00 0.00 55.97 57.26 1qr5 s LYS 57 Cb 0.00 -3.54 0.00 0.00 -1.51 0.00 0.00 37.83 32.78 1qr5 s LYS 57 CO 0.00 -0.42 0.00 -3.47 -0.36 0.00 0.00 175.35 171.10 1qr5 n ASP 58 N 5.08 -1.16 -4.65 1.43 -0.08 0.33 -4.92 116.55 112.58 1qr5 n ASP 58 Ca 0.11 0.00 -0.42 0.00 -1.51 0.00 0.00 54.79 52.96 1qr5 n ASP 58 Cb 0.46 -0.19 -0.03 0.00 2.34 0.00 0.00 41.12 43.70 1qr5 n ASP 58 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1qr5 s ALA 59 N -2.32 3.39 0.03 -1.67 0.00 -1.02 -4.66 121.76 115.51 1qr5 s ALA 59 Ca 0.00 1.18 -0.12 0.00 0.00 0.00 0.00 51.96 53.02 1qr5 s ALA 59 Cb 0.00 -3.89 -0.06 0.00 0.00 0.00 0.00 23.12 19.17 1qr5 s ALA 59 CO 0.00 -1.84 0.38 -1.83 0.00 0.00 0.00 175.76 172.47 1qr5 s GLU 60 N 4.87 3.80 0.28 0.00 4.04 -1.26 -1.14 118.70 129.30 1qr5 s GLU 60 Ca 0.90 0.25 0.00 0.00 0.04 0.00 0.00 54.97 56.17 1qr5 s GLU 60 Cb -0.40 -3.11 -0.02 0.00 0.02 0.00 0.00 34.13 30.62 1qr5 s GLU 60 CO 0.40 0.64 0.30 0.96 -1.84 0.00 0.00 175.26 175.71 1qr5 s ILE 61 N -1.23 0.00 -0.27 1.83 -4.36 -1.03 -1.12 121.20 115.02 1qr5 s ILE 61 Ca 0.27 -1.84 -0.00 0.00 -0.26 0.00 0.00 60.65 58.82 1qr5 s ILE 61 Cb -0.15 -2.50 0.15 0.00 1.25 0.00 0.00 42.46 41.21 1qr5 s ILE 61 CO 0.15 0.00 0.39 -0.89 0.24 0.00 0.00 174.94 174.83 1qr5 s THR 62 N -3.64 -0.62 0.14 8.37 2.01 -1.06 -1.80 115.64 119.05 1qr5 s THR 62 Ca 0.36 -0.19 -0.03 0.00 0.31 0.00 0.00 61.69 62.13 1qr5 s THR 62 Cb 0.03 -0.91 -0.05 0.00 0.01 0.00 0.00 72.50 71.58 1qr5 s THR 62 CO 0.19 -0.21 0.35 -0.63 -0.69 0.00 0.00 174.62 173.63 1qr5 s ILE 63 N 2.54 5.21 -0.20 1.82 -1.09 -0.64 -0.15 121.20 128.69 1qr5 s ILE 63 Ca 0.11 -0.12 -0.04 0.00 -2.23 0.00 0.00 60.65 58.37 1qr5 s ILE 63 Cb -0.14 -3.65 0.10 0.00 -1.58 0.00 0.00 42.46 37.19 1qr5 s ILE 63 CO -0.23 0.01 0.25 -0.31 -1.23 0.00 0.00 174.94 173.42 1qr5 s TYR 64 N -1.68 -0.39 -0.17 3.97 1.51 -0.15 -0.59 117.35 119.84 1qr5 s TYR 64 Ca 0.40 0.40 -0.17 0.00 -1.01 0.00 0.00 57.07 56.69 1qr5 s TYR 64 Cb -0.12 -0.26 -0.04 0.00 -0.11 0.00 0.00 41.96 41.43 1qr5 s TYR 64 CO 0.26 -0.60 0.42 0.00 -1.11 0.00 0.00 175.55 174.52 1qr5 s ALA 65 N 2.38 3.53 -0.50 3.71 0.00 -0.70 0.62 121.76 130.80 1qr5 s ALA 65 Ca 0.07 -0.38 0.03 0.00 0.00 0.00 0.00 51.96 51.69 1qr5 s ALA 65 Cb -0.15 -2.62 0.14 0.00 0.00 0.00 0.00 23.12 20.48 1qr5 s ALA 65 CO -0.12 -0.14 0.27 -0.51 0.00 0.00 0.00 175.76 175.25 1qr5 s ASP 66 N 0.81 4.06 0.00 0.00 1.11 0.97 -2.31 116.67 121.32 1qr5 s ASP 66 Ca 0.22 -2.93 0.00 0.00 0.18 0.00 0.00 52.55 50.02 1qr5 s ASP 66 Cb -0.15 -1.40 0.00 0.00 1.07 0.00 0.00 42.92 42.45 1qr5 s ASP 66 CO 0.08 -0.23 0.00 0.61 1.18 0.00 0.00 175.17 176.81 1qr5 n GLY 67 N 3.19 1.58 0.14 0.21 0.00 -1.26 -2.60 105.19 106.44 1qr5 n GLY 67 Ca 0.08 -0.43 -0.06 0.00 0.00 0.00 0.00 46.02 45.60 1qr5 n GLY 67 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1qr5 h SER 68 N 0.00 -0.21 -0.75 1.61 4.64 -1.93 -3.33 113.55 113.58 1qr5 h SER 68 Ca 0.00 -0.14 -0.44 0.00 -0.47 0.00 0.00 61.79 60.74 1qr5 h SER 68 Cb 0.00 0.05 -0.18 0.00 -0.31 0.00 0.00 62.40 61.97 1qr5 h SER 68 CO 0.00 0.32 0.51 0.47 -0.87 0.00 0.00 176.83 177.26 1qr5 n ASP 69 N -4.93 6.72 0.27 4.97 9.92 -1.26 -4.54 116.55 127.70 1qr5 n ASP 69 Ca -0.05 -3.24 0.15 0.00 -0.53 0.00 0.00 54.79 51.12 1qr5 n ASP 69 Cb 0.17 -1.09 0.73 0.00 -0.64 0.00 0.00 41.12 40.29 1qr5 n ASP 69 CO 0.00 0.00 0.00 1.05 0.13 0.00 0.00 177.20 178.38 1qr5 h GLU 70 N 1.97 0.00 0.02 -1.24 4.11 -1.86 -1.40 114.58 116.18 1qr5 h GLU 70 Ca 0.38 0.00 -0.23 0.00 0.07 0.00 0.00 59.36 59.57 1qr5 h GLU 70 Cb 0.82 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.04 1qr5 h GLU 70 CO 0.95 0.08 -1.26 0.00 0.07 0.00 0.00 179.01 178.85 1qr5 h ALA 71 N 1.92 0.26 -0.91 1.06 0.00 -1.89 -3.31 119.26 116.38 1qr5 h ALA 71 Ca -0.00 -1.18 0.14 0.00 0.00 0.00 0.00 54.91 53.87 1qr5 h ALA 71 Cb 0.44 0.68 -0.07 0.00 0.00 0.00 0.00 17.79 18.83 1qr5 h ALA 71 CO 0.01 0.73 0.58 0.22 0.00 0.00 0.00 179.25 180.79 1qr5 h ASP 72 N -0.85 0.70 0.18 0.00 1.82 -1.89 -1.93 116.42 114.44 1qr5 h ASP 72 Ca -0.33 0.04 0.01 0.00 -0.39 0.00 0.00 57.03 56.36 1qr5 h ASP 72 Cb 1.39 -0.09 -0.04 0.00 0.68 0.00 0.00 39.33 41.26 1qr5 h ASP 72 CO -0.15 0.35 -0.39 0.00 -1.61 0.00 0.00 179.24 177.44 1qr5 h ALA 73 N 1.59 -0.72 -0.57 -0.78 0.00 -1.39 -0.81 119.26 116.58 1qr5 h ALA 73 Ca 0.46 -0.08 0.12 0.00 0.00 0.00 0.00 54.91 55.40 1qr5 h ALA 73 Cb 0.69 0.63 -0.10 0.00 0.00 0.00 0.00 17.79 19.01 1qr5 h ALA 73 CO -0.22 -0.96 -0.06 0.82 0.00 0.00 0.00 179.25 178.83 1qr5 h ILE 74 N -0.66 0.49 0.23 0.00 1.08 -1.44 0.70 117.51 117.91 1qr5 h ILE 74 Ca 0.01 -0.02 -0.01 0.00 -0.39 0.00 0.00 64.86 64.45 1qr5 h ILE 74 Cb 0.67 0.42 0.00 0.00 -3.07 0.00 0.00 36.82 34.84 1qr5 h ILE 74 CO -0.19 0.01 -0.12 -0.61 -0.69 0.00 0.00 178.15 176.54 1qr5 h GLN 75 N 0.06 -0.32 -0.61 2.37 -0.00 -1.25 -1.35 115.11 114.01 1qr5 h GLN 75 Ca 0.28 0.02 0.09 0.00 -0.00 0.00 0.00 58.65 59.04 1qr5 h GLN 75 Cb 0.45 0.07 -0.04 0.00 0.00 0.00 0.00 27.48 27.96 1qr5 h GLN 75 CO -0.53 -0.21 0.40 0.00 0.00 0.00 0.00 178.83 178.50 1qr5 h ALA 76 N -1.78 1.94 -0.64 3.38 0.00 -1.04 -0.48 119.26 120.64 1qr5 h ALA 76 Ca -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1qr5 h ALA 76 Cb 0.26 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1qr5 h ALA 76 CO 0.04 -0.06 0.28 0.82 0.00 0.00 0.00 179.25 180.33 1qr5 h ILE 77 N 0.48 1.22 0.10 0.00 1.08 0.50 -2.27 117.51 118.62 1qr5 h ILE 77 Ca 0.28 -0.64 0.00 0.00 -0.39 0.00 0.00 64.86 64.11 1qr5 h ILE 77 Cb 0.45 0.42 -0.01 0.00 -3.07 0.00 0.00 36.82 34.61 1qr5 h ILE 77 CO -0.08 0.26 -0.11 0.74 -0.69 0.00 0.00 178.15 178.27 1qr5 h THR 78 N 0.91 0.75 -0.98 -0.27 2.02 0.10 -1.06 112.91 114.38 1qr5 h THR 78 Ca 0.22 0.00 0.25 0.00 0.77 0.00 0.00 66.41 67.65 1qr5 h THR 78 Cb 0.13 0.75 -0.13 0.00 -1.74 0.00 0.00 68.15 67.17 1qr5 h THR 78 CO -0.02 0.00 0.55 -0.78 0.37 0.00 0.00 175.52 175.64 1qr5 h ASP 79 N -0.24 0.58 0.68 4.18 3.58 -1.18 2.12 116.42 126.15 1qr5 h ASP 79 Ca 0.01 0.15 -0.03 0.00 0.42 0.00 0.00 57.03 57.57 1qr5 h ASP 79 Cb 0.23 0.07 0.01 0.00 1.72 0.00 0.00 39.33 41.36 1qr5 h ASP 79 CO -0.04 0.05 -0.33 0.58 -2.88 0.00 0.00 179.24 176.63 1qr5 h VAL 80 N 0.51 0.28 -0.55 2.25 2.07 -0.80 0.73 116.25 120.74 1qr5 h VAL 80 Ca 0.64 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.99 1qr5 h VAL 80 Cb 1.25 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.32 1qr5 h VAL 80 CO -0.51 0.02 0.21 -0.07 0.02 0.00 0.00 177.57 177.25 1qr5 h LEU 81 N -1.02 0.73 -1.99 2.57 3.38 0.15 -0.99 115.31 118.14 1qr5 h LEU 81 Ca -0.09 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.78 1qr5 h LEU 81 Cb 0.72 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.29 1qr5 h LEU 81 CO 0.15 0.67 -0.02 -1.28 0.09 0.00 0.00 178.44 178.05 1qr5 h SER 82 N 0.79 0.00 0.18 -0.43 0.87 0.36 -0.88 113.55 114.44 1qr5 h SER 82 Ca 0.19 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.74 1qr5 h SER 82 Cb 0.17 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1qr5 h SER 82 CO -0.02 0.02 -0.06 0.50 -0.53 0.00 0.00 176.83 176.74 1qr5 h LYS 83 N 0.00 0.00 -0.10 2.24 3.64 0.57 -1.86 116.57 121.06 1qr5 h LYS 83 Ca -0.00 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 1qr5 h LYS 83 Cb 0.03 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 1qr5 h LYS 83 CO 0.00 0.06 -0.01 1.05 -2.27 0.00 0.00 179.45 178.29 1qr5 h GLU 84 N 0.00 0.13 0.00 1.90 4.11 -1.22 -0.71 114.58 118.80 1qr5 h GLU 84 Ca -0.00 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.41 1qr5 h GLU 84 Cb 0.17 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.39 1qr5 h GLU 84 CO 0.01 0.16 0.03 0.78 0.07 0.00 0.00 179.01 180.05 1qr5 h GLY 85 N 0.32 0.00 1.72 1.06 0.00 -1.48 -1.52 103.07 103.17 1qr5 h GLY 85 Ca 0.03 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.39 1qr5 h GLY 85 CO 0.00 0.00 0.11 0.17 0.00 0.00 0.00 176.54 176.83 1qr5 h LEU 86 N 0.00 0.00 0.00 3.11 8.10 -1.29 -3.38 115.31 121.85 1qr5 h LEU 86 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.99 1qr5 h LEU 86 Cb 0.06 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.28 1qr5 h LEU 86 CO 0.00 0.00 0.00 0.35 -4.11 0.00 0.00 178.44 174.68 1qr5 n THR 87 N -3.84 0.00 0.00 0.15 -2.24 -0.57 -5.20 114.28 102.58 1qr5 n THR 87 Ca -0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1qr5 n THR 87 Cb 0.22 -0.08 0.00 0.00 -2.10 0.00 0.00 70.33 68.37 1qr5 n THR 87 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66