#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pru h GLU 2 N 0.00 0.34 -0.21 1.43 4.57 -2.05 -1.19 114.58 117.48 2pru h GLU 2 Ca 0.00 -0.06 -0.15 0.00 -1.18 0.00 0.00 59.36 57.97 2pru h GLU 2 Cb 0.00 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.53 2pru h GLU 2 CO 0.00 0.40 -0.50 1.25 -1.18 0.00 0.00 179.01 178.98 2pru h LEU 3 N 0.22 0.62 -0.67 1.64 7.12 -2.05 -1.75 115.31 120.43 2pru h LEU 3 Ca 0.08 -0.31 0.06 0.00 0.13 0.00 0.00 57.88 57.83 2pru h LEU 3 Cb 0.18 -0.18 -0.06 0.00 -0.53 0.00 0.00 40.66 40.08 2pru h LEU 3 CO -0.01 1.01 0.38 -0.08 -0.13 0.00 0.00 178.44 179.61 2pru h GLU 4 N 0.45 0.67 0.21 1.25 4.22 -1.93 0.43 114.58 119.89 2pru h GLU 4 Ca 0.02 -0.04 -0.01 0.00 0.08 0.00 0.00 59.36 59.41 2pru h GLU 4 Cb 1.03 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.13 2pru h GLU 4 CO 0.09 0.45 -0.10 0.87 -2.18 0.00 0.00 179.01 178.14 2pru h LYS 5 N 0.69 -0.27 0.03 1.92 1.57 -1.02 -3.24 116.57 116.25 2pru h LYS 5 Ca 0.30 0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 59.10 2pru h LYS 5 Cb 0.19 0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.56 2pru h LYS 5 CO -0.18 -0.08 -0.02 0.00 -0.57 0.00 0.00 179.45 178.59 2pru h ALA 6 N 0.36 -0.04 -0.54 3.86 0.00 -0.58 -2.53 119.26 119.79 2pru h ALA 6 Ca -0.03 -0.01 0.06 0.00 0.00 0.00 0.00 54.91 54.93 2pru h ALA 6 Cb 0.31 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.08 2pru h ALA 6 CO 0.05 -0.53 0.25 1.98 0.00 0.00 0.00 179.25 181.00 2pru h MET 7 N -0.05 0.47 -0.08 0.00 1.85 -0.26 0.01 114.93 116.88 2pru h MET 7 Ca -0.00 -0.03 -0.09 0.00 -0.61 0.00 0.00 59.70 58.97 2pru h MET 7 Cb 0.04 -0.11 -0.01 0.00 0.43 0.00 0.00 31.60 31.95 2pru h MET 7 CO 0.00 0.31 -0.36 0.28 -0.40 0.00 0.00 176.91 176.74 2pru h VAL 8 N 0.48 1.28 -0.46 -5.77 2.07 -1.57 -2.75 116.25 109.53 2pru h VAL 8 Ca 0.25 -1.33 -0.04 0.00 0.82 0.00 0.00 66.70 66.39 2pru h VAL 8 Cb 0.19 1.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.56 2pru h VAL 8 CO -0.19 0.39 0.12 0.00 0.02 0.00 0.00 177.57 177.91 2pru h ALA 9 N 1.51 0.60 -0.22 1.67 0.00 -0.58 0.03 119.26 122.27 2pru h ALA 9 Ca 0.02 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.76 2pru h ALA 9 Cb 0.70 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.28 2pru h ALA 9 CO 0.05 0.28 0.03 -0.07 0.00 0.00 0.00 179.25 179.54 2pru h LEU 10 N 0.61 -0.03 -0.34 0.00 4.07 -1.02 0.99 115.31 119.59 2pru h LEU 10 Ca 0.14 0.04 -0.19 0.00 0.08 0.00 0.00 57.88 57.95 2pru h LEU 10 Cb 0.31 0.06 -0.00 0.00 1.08 0.00 0.00 40.66 42.11 2pru h LEU 10 CO -0.00 0.02 -0.71 0.16 -1.08 0.00 0.00 178.44 176.82 2pru h ILE 11 N 0.11 1.34 -0.01 1.22 3.07 -1.48 -2.98 117.51 118.77 2pru h ILE 11 Ca 0.10 -2.03 -0.24 0.00 1.55 0.00 0.00 64.86 64.25 2pru h ILE 11 Cb 0.11 2.01 0.01 0.00 -0.27 0.00 0.00 36.82 38.68 2pru h ILE 11 CO -0.15 0.62 -0.96 -0.78 -1.05 0.00 0.00 178.15 175.83 2pru h ASP 12 N 0.39 0.72 0.37 2.16 1.82 -0.75 -2.65 116.42 118.48 2pru h ASP 12 Ca -0.03 -0.56 -0.06 0.00 -0.39 0.00 0.00 57.03 55.98 2pru h ASP 12 Cb 1.30 -0.22 -0.01 0.00 0.68 0.00 0.00 39.33 41.08 2pru h ASP 12 CO 0.13 1.36 -0.31 1.62 -1.61 0.00 0.00 179.24 180.44 2pru h VAL 13 N 0.32 1.13 -0.19 2.25 3.04 -0.88 0.91 116.25 122.83 2pru h VAL 13 Ca -0.10 -1.08 0.00 0.00 -1.01 0.00 0.00 66.70 64.51 2pru h VAL 13 Cb 1.60 1.60 0.00 0.00 -2.01 0.00 0.00 31.29 32.48 2pru h VAL 13 CO 0.18 0.30 0.00 0.33 -1.01 0.00 0.00 177.57 177.37 2pru n PHE 14 N -4.04 0.25 -0.04 3.17 7.35 -1.09 -1.70 117.46 121.36 2pru n PHE 14 Ca -0.02 -0.13 -0.08 0.00 -0.76 0.00 0.00 57.45 56.47 2pru n PHE 14 Cb 0.36 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.16 2pru n PHE 14 CO 0.00 0.00 0.00 1.58 -0.76 0.00 0.00 176.76 177.58 2pru n HIS 15 N 0.06 0.00 -0.02 -5.13 -0.00 -0.18 -4.59 115.22 105.36 2pru n HIS 15 Ca 0.08 0.00 -0.09 0.00 0.46 0.00 0.00 57.72 58.17 2pru n HIS 15 Cb 0.18 -0.30 -0.04 0.00 -0.12 0.00 0.00 29.99 29.71 2pru n HIS 15 CO 0.00 0.00 0.00 1.96 0.46 0.00 0.00 176.34 178.76 2pru h GLN 16 N -0.18 -0.02 -6.29 1.57 4.20 -0.85 -3.29 115.11 110.24 2pru h GLN 16 Ca -0.20 0.00 -0.55 0.00 0.06 0.00 0.00 58.65 57.96 2pru h GLN 16 Cb 1.22 0.01 -0.03 0.00 0.30 0.00 0.00 27.48 28.97 2pru h GLN 16 CO -0.09 -0.02 0.58 0.71 -0.67 0.00 0.00 178.83 179.34 2pru s TYR 17 N -6.20 3.45 -0.99 2.96 1.51 -0.69 -2.82 117.35 114.57 2pru s TYR 17 Ca -0.13 1.51 -0.06 0.00 -1.01 0.00 0.00 57.07 57.37 2pru s TYR 17 Cb 0.10 -3.24 0.01 0.00 -0.11 0.00 0.00 41.96 38.71 2pru s TYR 17 CO 0.68 -0.49 0.86 0.45 -1.11 0.00 0.00 175.55 175.93 2pru n SER 18 N 4.91 -4.83 -4.10 2.29 2.88 -1.26 -4.55 113.62 108.96 2pru n SER 18 Ca 0.09 -0.41 -0.35 0.00 -1.33 0.00 0.00 58.87 56.87 2pru n SER 18 Cb 0.48 -3.86 -0.07 0.00 -0.75 0.00 0.00 64.21 60.01 2pru n SER 18 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2pru n GLY 19 N -1.55 1.56 0.00 0.46 0.00 -1.13 -1.04 105.19 103.49 2pru n GLY 19 Ca -0.02 -0.91 0.00 0.00 0.00 0.00 0.00 46.02 45.09 2pru n GLY 19 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2pru n ARG 20 N 7.71 0.00 -0.10 1.61 -4.01 -1.26 -4.72 116.66 115.89 2pru n ARG 20 Ca 0.47 0.00 -0.17 0.00 -1.04 0.00 0.00 57.85 57.11 2pru n ARG 20 Cb 0.44 0.00 -0.08 0.00 -3.04 0.00 0.00 32.46 29.78 2pru n ARG 20 CO 0.00 0.00 0.00 -1.91 -3.04 0.00 0.00 177.63 172.68 2pru n GLU 21 N -0.86 0.44 0.00 2.89 2.13 -0.53 -4.39 120.64 120.33 2pru n GLU 21 Ca 0.00 0.14 0.11 0.00 0.66 0.00 0.00 57.16 58.07 2pru n GLU 21 Cb 0.00 -1.29 0.56 0.00 0.27 0.00 0.00 31.44 30.98 2pru n GLU 21 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2pru n GLY 22 N 2.20 -0.96 1.68 8.31 0.00 -0.20 -0.86 105.19 115.36 2pru n GLY 22 Ca -0.36 -0.11 -0.17 0.00 0.00 0.00 0.00 46.02 45.38 2pru n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2pru n ASP 23 N -1.24 4.34 0.16 1.61 2.03 -1.25 -4.07 116.55 118.11 2pru n ASP 23 Ca 0.11 -3.79 0.00 0.00 0.52 0.00 0.00 54.79 51.63 2pru n ASP 23 Cb 0.16 -0.55 0.00 0.00 -0.72 0.00 0.00 41.12 40.01 2pru n ASP 23 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 2pru n LYS 24 N -0.91 0.00 -0.66 -0.67 4.81 -0.76 -4.73 118.16 115.24 2pru n LYS 24 Ca 0.42 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.86 2pru n LYS 24 Cb 0.91 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 35.96 2pru n LYS 24 CO 0.00 0.00 0.00 1.58 1.17 0.00 0.00 177.40 180.15 2pru n HIS 25 N -3.14 0.00 -0.98 5.64 -0.00 -0.04 -5.09 115.22 111.60 2pru n HIS 25 Ca 0.00 -0.09 0.13 0.00 -0.00 0.00 0.00 57.72 57.76 2pru n HIS 25 Cb 0.00 0.02 -0.04 0.00 -0.00 0.00 0.00 29.99 29.97 2pru n HIS 25 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.34 177.97 2pru n LYS 26 N 0.07 -2.07 -4.24 1.57 4.76 -0.76 -4.89 118.16 112.59 2pru n LYS 26 Ca -0.00 1.48 -0.30 0.00 -2.87 0.00 0.00 58.31 56.61 2pru n LYS 26 Cb 0.72 -2.49 -0.09 0.00 -1.84 0.00 0.00 35.03 31.32 2pru n LYS 26 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 2pru s LEU 27 N -6.12 3.16 0.64 -0.35 2.96 -1.26 -3.89 118.68 113.83 2pru s LEU 27 Ca 0.00 -0.30 -0.14 0.00 -0.22 0.00 0.00 54.13 53.48 2pru s LEU 27 Cb 0.00 -1.92 -0.01 0.00 0.50 0.00 0.00 46.19 44.75 2pru s LEU 27 CO 0.00 0.19 1.07 -1.59 -1.32 0.00 0.00 176.35 174.70 2pru s LYS 28 N -2.10 3.07 0.53 1.98 0.00 -1.24 0.53 119.74 122.51 2pru s LYS 28 Ca 0.22 1.16 0.28 0.00 0.00 0.00 0.00 55.97 57.63 2pru s LYS 28 Cb -0.11 -2.00 1.46 0.00 0.00 0.00 0.00 37.83 37.18 2pru s LYS 28 CO 0.14 -1.00 2.07 1.57 0.00 0.00 0.00 175.35 178.12 2pru h LYS 29 N -0.04 0.00 -0.11 1.78 2.10 -1.74 -1.46 116.57 117.10 2pru h LYS 29 Ca -0.46 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.10 2pru h LYS 29 Cb 1.22 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.54 2pru h LYS 29 CO 0.56 0.11 -0.36 0.77 -2.00 0.00 0.00 179.45 178.53 2pru h SER 30 N 0.00 0.23 1.42 7.07 0.02 -1.76 -2.09 113.55 118.44 2pru h SER 30 Ca -0.00 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 2pru h SER 30 Cb 0.35 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.82 2pru h SER 30 CO 0.01 0.59 -0.54 -0.33 -1.14 0.00 0.00 176.83 175.42 2pru h GLU 31 N 0.20 0.00 0.00 3.45 4.39 -1.63 -3.20 114.58 117.78 2pru h GLU 31 Ca 0.02 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.71 2pru h GLU 31 Cb 0.74 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.39 2pru h GLU 31 CO 0.06 0.00 -0.04 1.25 -1.16 0.00 0.00 179.01 179.12 2pru h LEU 32 N 0.00 0.00 -0.47 1.33 7.12 -0.63 -2.23 115.31 120.42 2pru h LEU 32 Ca 0.00 0.00 0.10 0.00 0.13 0.00 0.00 57.88 58.11 2pru h LEU 32 Cb 0.98 0.00 -0.09 0.00 -0.53 0.00 0.00 40.66 41.02 2pru h LEU 32 CO 0.00 0.04 -0.13 0.50 -0.13 0.00 0.00 178.44 178.72 2pru h LYS 33 N 0.00 -0.01 0.00 1.25 3.11 -1.53 0.23 116.57 119.62 2pru h LYS 33 Ca -0.00 0.00 -0.10 0.00 -2.81 0.00 0.00 60.65 57.74 2pru h LYS 33 Cb 0.14 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.35 2pru h LYS 33 CO 0.00 -0.01 -0.46 0.93 -2.81 0.00 0.00 179.45 177.10 2pru h GLU 34 N -0.01 0.00 -0.23 1.90 5.08 -1.64 -1.07 114.58 118.61 2pru h GLU 34 Ca 0.23 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.46 2pru h GLU 34 Cb 0.36 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.61 2pru h GLU 34 CO -0.49 0.46 -0.36 1.25 -1.00 0.00 0.00 179.01 178.87 2pru h LEU 35 N 0.00 0.72 -1.05 1.33 5.85 -1.02 -2.51 115.31 118.63 2pru h LEU 35 Ca -0.00 -0.52 -0.09 0.00 0.84 0.00 0.00 57.88 58.10 2pru h LEU 35 Cb 0.86 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.68 2pru h LEU 35 CO 0.06 1.10 -0.34 0.16 -0.34 0.00 0.00 178.44 179.08 2pru h ILE 36 N 0.36 1.28 -0.32 4.05 3.07 -0.48 0.58 117.51 126.05 2pru h ILE 36 Ca 0.02 -1.34 0.05 0.00 1.55 0.00 0.00 64.86 65.14 2pru h ILE 36 Cb 0.96 1.57 -0.02 0.00 -0.27 0.00 0.00 36.82 39.06 2pru h ILE 36 CO 0.08 0.40 0.22 0.78 -1.05 0.00 0.00 178.15 178.59 2pru h ASN 37 N 0.21 0.18 0.12 2.16 2.35 -0.98 0.46 115.58 120.07 2pru h ASN 37 Ca 0.03 -0.00 -0.37 0.00 -0.55 0.00 0.00 56.30 55.41 2pru h ASN 37 Cb 0.71 -0.04 -0.03 0.00 0.05 0.00 0.00 38.32 39.01 2pru h ASN 37 CO 0.05 0.12 -2.10 0.59 -1.65 0.00 0.00 177.43 174.44 2pru n ASN 38 N -4.48 1.98 -0.03 5.81 3.02 -0.86 -3.83 115.26 116.86 2pru n ASN 38 Ca 0.04 0.14 -0.01 0.00 -0.03 0.00 0.00 54.58 54.71 2pru n ASN 38 Cb 0.25 -0.68 -0.14 0.00 -0.61 0.00 0.00 39.78 38.61 2pru n ASN 38 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2pru n GLU 39 N -3.39 0.66 -0.04 3.52 -0.58 0.14 -4.71 120.64 116.24 2pru n GLU 39 Ca -0.34 0.03 -0.10 0.00 -0.42 0.00 0.00 57.16 56.33 2pru n GLU 39 Cb 1.04 -1.62 -0.03 0.00 -0.57 0.00 0.00 31.44 30.25 2pru n GLU 39 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2pru n LEU 40 N -2.68 1.07 -4.85 -4.62 -0.00 0.82 -4.93 117.00 101.81 2pru n LEU 40 Ca -0.18 0.17 -0.30 0.00 -0.00 0.00 0.00 56.01 55.71 2pru n LEU 40 Cb 0.91 -0.41 0.07 0.00 -0.00 0.00 0.00 43.42 43.98 2pru n LEU 40 CO 0.44 -0.05 0.74 -0.44 -0.00 0.00 0.00 177.39 178.08 2pru s SER 41 N -6.03 4.99 0.00 1.96 0.01 0.13 -1.60 113.70 113.15 2pru s SER 41 Ca -0.15 1.17 0.00 0.00 1.31 0.00 0.00 55.95 58.28 2pru s SER 41 Cb 0.05 -1.92 0.00 0.00 0.21 0.00 0.00 66.02 64.36 2pru s SER 41 CO 0.20 -1.64 0.00 1.57 0.41 0.00 0.00 173.24 173.78 2pru n HIS 42 N -3.20 0.00 0.09 2.43 -0.00 -1.26 -4.47 115.22 108.81 2pru n HIS 42 Ca 0.07 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.25 2pru n HIS 42 Cb 0.57 -0.54 0.00 0.00 -0.12 0.00 0.00 29.99 29.90 2pru n HIS 42 CO 0.00 0.00 0.00 1.19 0.46 0.00 0.00 176.34 177.99 2pru n PHE 43 N -2.06 -1.37 -3.11 1.57 3.01 -1.23 -4.93 117.46 109.34 2pru n PHE 43 Ca 0.00 0.24 -0.45 0.00 1.01 0.00 0.00 57.45 58.25 2pru n PHE 43 Cb 0.01 0.36 -0.02 0.00 -0.01 0.00 0.00 39.48 39.82 2pru n PHE 43 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 2pru s LEU 44 N -6.75 5.82 -0.01 4.37 2.01 -0.63 -4.77 118.68 118.72 2pru s LEU 44 Ca 0.00 -2.29 0.10 0.00 0.01 0.00 0.00 54.13 51.95 2pru s LEU 44 Cb 0.00 -2.31 -0.15 0.00 0.01 0.00 0.00 46.19 43.74 2pru s LEU 44 CO 0.00 -0.85 0.22 -0.62 1.01 0.00 0.00 176.35 176.10 2pru n GLU 45 N 5.41 0.37 -3.62 1.70 1.02 -1.26 -4.65 120.64 119.62 2pru n GLU 45 Ca 0.17 -0.09 -0.28 0.00 -0.02 0.00 0.00 57.16 56.95 2pru n GLU 45 Cb 0.48 -1.22 -0.11 0.00 -0.02 0.00 0.00 31.44 30.56 2pru n GLU 45 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 2pru s GLU 46 N -2.65 1.44 0.00 3.49 2.02 -1.26 -4.88 118.70 116.86 2pru s GLU 46 Ca -0.03 -2.41 0.00 0.00 0.02 0.00 0.00 54.97 52.54 2pru s GLU 46 Cb 0.06 -2.22 0.00 0.00 0.10 0.00 0.00 34.13 32.08 2pru s GLU 46 CO 0.40 -1.30 0.00 -0.89 0.02 0.00 0.00 175.26 173.49 2pru n ILE 47 N 2.80 0.00 -2.06 -1.63 5.41 -1.26 -5.01 119.36 117.61 2pru n ILE 47 Ca 0.21 0.00 -0.02 0.00 1.00 0.00 0.00 62.75 63.94 2pru n ILE 47 Cb 0.40 -0.02 -0.02 0.00 -0.71 0.00 0.00 39.64 39.29 2pru n ILE 47 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 2pru n LYS 48 N -0.59 0.00 0.00 0.38 0.00 -1.26 -4.92 118.16 111.78 2pru n LYS 48 Ca 0.00 -0.75 0.10 0.00 0.00 0.00 0.00 58.31 57.66 2pru n LYS 48 Cb 0.00 0.13 -0.08 0.00 0.00 0.00 0.00 35.03 35.08 2pru n LYS 48 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.40 176.55 2pru n GLU 49 N 0.06 0.10 -0.36 1.64 -0.00 -1.14 -4.41 120.64 116.53 2pru n GLU 49 Ca -0.10 -0.02 0.05 0.00 -0.00 0.00 0.00 57.16 57.09 2pru n GLU 49 Cb 0.68 -1.51 0.22 0.00 -0.00 0.00 0.00 31.44 30.83 2pru n GLU 49 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.13 176.57 2pru h GLN 50 N 0.00 1.04 0.00 3.44 3.07 -1.89 0.13 115.11 120.89 2pru h GLN 50 Ca 0.00 -0.06 -0.04 0.00 0.09 0.00 0.00 58.65 58.64 2pru h GLN 50 Cb 0.58 -0.23 -0.01 0.00 0.08 0.00 0.00 27.48 27.90 2pru h GLN 50 CO 0.00 0.69 -0.23 0.93 0.09 0.00 0.00 178.83 180.30 2pru h GLU 51 N 1.07 0.00 -0.77 0.06 3.07 -1.97 -3.39 114.58 112.64 2pru h GLU 51 Ca 0.47 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 59.28 2pru h GLU 51 Cb 0.35 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.23 2pru h GLU 51 CO -0.22 0.96 0.31 0.28 -1.40 0.00 0.00 179.01 178.94 2pru h VAL 52 N -1.00 1.26 -0.88 3.13 2.07 -1.66 -2.65 116.25 116.51 2pru h VAL 52 Ca -0.06 -0.81 0.09 0.00 0.82 0.00 0.00 66.70 66.74 2pru h VAL 52 Cb 1.02 0.34 -0.07 0.00 -1.52 0.00 0.00 31.29 31.06 2pru h VAL 52 CO -0.04 0.33 0.53 0.58 0.02 0.00 0.00 177.57 178.99 2pru h VAL 53 N 1.12 0.95 -0.44 2.57 2.07 -0.95 0.25 116.25 121.82 2pru h VAL 53 Ca 0.26 -0.31 -0.06 0.00 0.82 0.00 0.00 66.70 67.41 2pru h VAL 53 Cb 0.21 -0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 29.94 2pru h VAL 53 CO -0.02 0.16 0.02 -0.78 0.02 0.00 0.00 177.57 176.98 2pru h ASP 54 N 0.90 0.73 -0.19 0.57 3.58 -1.66 0.20 116.42 120.54 2pru h ASP 54 Ca 0.42 -0.29 -0.07 0.00 0.42 0.00 0.00 57.03 57.51 2pru h ASP 54 Cb 0.33 -0.20 -0.02 0.00 1.72 0.00 0.00 39.33 41.17 2pru h ASP 54 CO -0.23 0.84 -0.08 0.11 -2.88 0.00 0.00 179.24 177.00 2pru h LYS 55 N 0.60 0.55 -0.35 0.28 1.57 -1.18 -0.82 116.57 117.21 2pru h LYS 55 Ca 0.13 -0.15 -0.08 0.00 -1.87 0.00 0.00 60.65 58.68 2pru h LYS 55 Cb 0.45 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 2pru h LYS 55 CO 0.02 0.63 -0.08 0.28 -0.57 0.00 0.00 179.45 179.73 2pru h VAL 56 N 0.51 1.28 -0.21 0.50 2.07 -0.10 0.15 116.25 120.44 2pru h VAL 56 Ca 0.10 -1.13 -0.05 0.00 0.82 0.00 0.00 66.70 66.44 2pru h VAL 56 Cb 0.46 1.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 2pru h VAL 56 CO 0.02 0.37 -0.09 0.24 0.02 0.00 0.00 177.57 178.13 2pru h MET 57 N 0.46 0.34 0.33 1.57 2.86 -0.20 0.94 114.93 121.23 2pru h MET 57 Ca 0.09 -0.08 -0.02 0.00 -2.06 0.00 0.00 59.70 57.64 2pru h MET 57 Cb 0.58 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.19 2pru h MET 57 CO 0.03 0.44 -0.16 1.49 1.06 0.00 0.00 176.91 179.78 2pru h GLU 58 N 0.32 -0.42 -0.82 1.72 4.81 -0.95 -2.64 114.58 116.60 2pru h GLU 58 Ca 0.07 0.03 0.03 0.00 -0.13 0.00 0.00 59.36 59.36 2pru h GLU 58 Cb 0.37 0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.80 2pru h GLU 58 CO 0.02 -0.10 0.53 1.79 -0.73 0.00 0.00 179.01 180.52 2pru h THR 59 N -0.92 1.14 -0.89 0.32 1.35 -0.45 0.24 112.91 113.69 2pru h THR 59 Ca -0.05 -0.35 0.06 0.00 -0.55 0.00 0.00 66.41 65.52 2pru h THR 59 Cb 0.52 0.01 -0.06 0.00 -1.73 0.00 0.00 68.15 66.89 2pru h THR 59 CO 0.07 0.19 0.56 -0.07 -0.25 0.00 0.00 175.52 176.03 2pru h LEU 60 N 1.03 0.90 -0.16 3.87 4.07 -0.90 0.24 115.31 124.37 2pru h LEU 60 Ca 0.33 0.01 -0.23 0.00 0.08 0.00 0.00 57.88 58.07 2pru h LEU 60 Cb -0.00 -0.18 0.01 0.00 1.08 0.00 0.00 40.66 41.57 2pru h LEU 60 CO -0.11 0.58 -0.88 -0.78 -1.08 0.00 0.00 178.44 176.18 2pru h ASP 61 N 1.04 0.79 0.42 -0.43 3.58 -0.92 -3.17 116.42 117.73 2pru h ASP 61 Ca 0.38 -0.57 -0.02 0.00 0.42 0.00 0.00 57.03 57.24 2pru h ASP 61 Cb 0.14 -0.24 0.00 0.00 1.72 0.00 0.00 39.33 40.95 2pru h ASP 61 CO -0.16 1.36 -0.20 0.78 -2.88 0.00 0.00 179.24 178.13 2pru h ASN 62 N 0.40 -0.48 0.77 2.28 4.21 -0.21 -3.39 115.58 119.16 2pru h ASN 62 Ca -0.08 -0.08 -0.04 0.00 1.21 0.00 0.00 56.30 57.31 2pru h ASN 62 Cb 1.50 0.12 0.01 0.00 -1.12 0.00 0.00 38.32 38.83 2pru h ASN 62 CO 0.17 -0.05 -0.37 0.44 -1.29 0.00 0.00 177.43 176.33 2pru h ASP 63 N -1.05 -0.87 0.00 5.81 3.32 -0.66 -3.46 116.42 119.51 2pru h ASP 63 Ca -0.06 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.02 2pru h ASP 63 Cb 0.53 0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.31 2pru h ASP 63 CO 0.09 -0.55 0.00 0.61 -1.72 0.00 0.00 179.24 177.68 2pru n GLY 64 N -1.03 1.42 5.00 2.75 0.00 -1.20 -4.82 105.19 107.30 2pru n GLY 64 Ca -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.88 2pru n GLY 64 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2pru n ASP 65 N 2.89 0.00 0.00 1.61 -0.08 -1.26 -3.52 116.55 116.20 2pru n ASP 65 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 2pru n ASP 65 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 2pru n ASP 65 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2pru n GLY 66 N 0.00 2.41 3.25 0.27 0.00 -1.26 -5.08 105.19 104.77 2pru n GLY 66 Ca 0.00 -0.30 -0.11 0.00 0.00 0.00 0.00 46.02 45.61 2pru n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2pru s GLU 67 N 0.00 0.84 -0.20 1.61 -1.05 -1.26 -3.65 118.70 114.98 2pru s GLU 67 Ca 0.00 -0.61 -0.08 0.00 -0.15 0.00 0.00 54.97 54.13 2pru s GLU 67 Cb 0.00 0.36 -0.04 0.00 -0.44 0.00 0.00 34.13 34.01 2pru s GLU 67 CO 0.00 -0.27 0.09 0.00 0.95 0.00 0.00 175.26 176.03 2pru s ASP 69 N 0.63 5.49 0.44 0.00 -1.08 -1.26 -4.68 116.67 116.20 2pru s ASP 69 Ca 0.05 1.43 0.16 0.00 -0.52 0.00 0.00 52.55 53.66 2pru s ASP 69 Cb -0.13 -2.32 1.00 0.00 -1.46 0.00 0.00 42.92 40.01 2pru s ASP 69 CO 0.01 -1.35 1.96 2.19 0.52 0.00 0.00 175.17 178.50 2pru h PHE 70 N -0.65 0.00 0.00 -5.34 -5.15 -2.00 -1.21 116.94 102.59 2pru h PHE 70 Ca -0.45 0.00 -0.11 0.00 -0.20 0.00 0.00 57.97 57.22 2pru h PHE 70 Cb 1.22 0.00 -0.02 0.00 0.22 0.00 0.00 35.95 37.38 2pru h PHE 70 CO 0.59 0.22 -0.50 1.96 -2.00 0.00 0.00 178.31 178.58 2pru h GLN 71 N 0.00 0.00 0.22 6.09 4.20 -1.99 -2.39 115.11 121.25 2pru h GLN 71 Ca -0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2pru h GLN 71 Cb 0.41 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.20 2pru h GLN 71 CO 0.03 0.50 -0.11 0.93 -0.67 0.00 0.00 178.83 179.51 2pru h GLU 72 N 0.00 -0.29 -0.48 1.46 4.39 -1.58 0.13 114.58 118.21 2pru h GLU 72 Ca -0.01 0.02 0.02 0.00 0.34 0.00 0.00 59.36 59.74 2pru h GLU 72 Cb 0.93 0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.61 2pru h GLU 72 CO 0.07 -0.04 0.29 0.35 -1.16 0.00 0.00 179.01 178.51 2pru h PHE 73 N -0.51 0.54 -0.21 4.33 3.57 -1.50 0.14 116.94 123.30 2pru h PHE 73 Ca -0.03 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.54 2pru h PHE 73 Cb 0.38 -0.17 -0.05 0.00 2.79 0.00 0.00 35.95 38.89 2pru h PHE 73 CO -0.00 0.31 -0.12 1.98 -2.23 0.00 0.00 178.31 178.24 2pru h MET 74 N 0.57 -0.10 -0.04 1.11 4.05 -1.34 -2.25 114.93 116.92 2pru h MET 74 Ca 0.19 0.01 -0.00 0.00 -0.28 0.00 0.00 59.70 59.62 2pru h MET 74 Cb 0.01 0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 30.83 2pru h MET 74 CO -0.08 -0.07 0.02 0.00 0.23 0.00 0.00 176.91 177.01 2pru h ALA 75 N 1.06 0.05 -0.04 0.39 0.00 0.05 -2.09 119.26 118.67 2pru h ALA 75 Ca 0.12 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 2pru h ALA 75 Cb 0.29 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.06 2pru h ALA 75 CO -0.28 -0.39 0.02 0.74 0.00 0.00 0.00 179.25 179.34 2pru h PHE 76 N -0.06 0.06 -0.28 0.00 0.04 -0.59 0.23 116.94 116.34 2pru h PHE 76 Ca 0.01 -0.00 -0.12 0.00 2.80 0.00 0.00 57.97 60.66 2pru h PHE 76 Cb 0.12 -0.02 -0.01 0.00 2.20 0.00 0.00 35.95 38.24 2pru h PHE 76 CO -0.03 0.14 -0.32 -0.24 -0.60 0.00 0.00 178.31 177.26 2pru h VAL 77 N -0.04 1.28 -0.05 -0.55 3.04 -1.45 -1.33 116.25 117.15 2pru h VAL 77 Ca 0.01 -1.44 -0.20 0.00 -1.01 0.00 0.00 66.70 64.07 2pru h VAL 77 Cb 0.10 1.42 -0.00 0.00 -2.01 0.00 0.00 31.29 30.80 2pru h VAL 77 CO -0.00 0.46 -0.80 0.00 -1.01 0.00 0.00 177.57 176.22 2pru h ALA 78 N 1.14 0.52 0.00 3.17 0.00 -1.20 -1.33 119.26 121.57 2pru h ALA 78 Ca 0.06 -0.65 -0.06 0.00 0.00 0.00 0.00 54.91 54.26 2pru h ALA 78 Cb 0.80 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 2pru h ALA 78 CO 0.07 0.79 -0.30 0.00 0.00 0.00 0.00 179.25 179.81 2pru h MET 79 N 0.25 0.00 0.16 0.00 -0.00 -0.42 0.14 114.93 115.06 2pru h MET 79 Ca -0.05 0.00 -0.26 0.00 -0.00 0.00 0.00 59.70 59.40 2pru h MET 79 Cb 1.40 0.00 0.03 0.00 -0.00 0.00 0.00 31.60 33.03 2pru h MET 79 CO 0.14 0.30 -1.11 -0.39 -0.00 0.00 0.00 176.91 175.85 2pru h VAL 80 N 0.00 1.37 -0.04 -0.10 -1.51 -1.21 -2.21 116.25 112.56 2pru h VAL 80 Ca -0.00 -2.52 -0.17 0.00 -1.23 0.00 0.00 66.70 62.77 2pru h VAL 80 Cb 1.19 2.97 -0.01 0.00 -2.13 0.00 0.00 31.29 33.31 2pru h VAL 80 CO 0.04 0.74 -0.73 0.74 -1.23 0.00 0.00 177.57 177.13 2pru h THR 81 N -0.02 1.43 0.00 7.19 2.02 -1.22 -3.01 112.91 119.30 2pru h THR 81 Ca -0.18 -2.27 0.00 0.00 0.77 0.00 0.00 66.41 64.73 2pru h THR 81 Cb 1.85 2.21 0.00 0.00 -1.74 0.00 0.00 68.15 70.46 2pru h THR 81 CO 0.21 0.67 -0.17 0.41 0.37 0.00 0.00 175.52 177.01 2pru n THR 82 N -3.78 0.90 -0.57 3.16 -1.04 0.44 -4.44 114.28 108.95 2pru n THR 82 Ca -0.03 0.30 0.00 0.00 -2.04 0.00 0.00 64.05 62.28 2pru n THR 82 Cb 0.71 -1.46 0.00 0.00 -1.82 0.00 0.00 70.33 67.75 2pru n THR 82 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2pru n ALA 83 N -3.40 -1.40 -0.46 2.41 0.00 -0.83 -4.40 120.51 112.43 2pru n ALA 83 Ca 0.00 0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.61 2pru n ALA 83 Cb 0.08 -0.83 0.00 0.00 0.00 0.00 0.00 19.45 18.70 2pru n ALA 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2pru n HIS 85 N 0.00 -1.33 1.06 0.00 -0.00 -1.26 -4.95 115.22 108.75 2pru n HIS 85 Ca 0.00 -2.33 0.00 0.00 0.46 0.00 0.00 57.72 55.85 2pru n HIS 85 Cb 0.00 0.91 0.00 0.00 -0.12 0.00 0.00 29.99 30.78 2pru n HIS 85 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 2pru n GLU 86 N -0.26 0.98 -2.69 1.57 4.07 -0.50 -4.67 120.64 119.15 2pru n GLU 86 Ca 0.04 0.00 -0.42 0.00 -0.06 0.00 0.00 57.16 56.72 2pru n GLU 86 Cb 0.81 -1.45 -0.03 0.00 -0.06 0.00 0.00 31.44 30.70 2pru n GLU 86 CO 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 177.13 177.01 2pru s PHE 87 N -1.08 2.48 0.00 4.31 0.08 -1.26 -4.47 117.98 118.04 2pru s PHE 87 Ca 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 56.93 56.83 2pru s PHE 87 Cb 0.00 -4.46 0.00 0.00 -0.57 0.00 0.00 43.02 37.99 2pru s PHE 87 CO 0.00 -1.85 0.00 1.97 -0.10 0.00 0.00 175.22 175.24 2pru n PHE 88 N 8.58 0.00 0.00 0.36 -1.74 -1.26 -4.77 117.46 118.62 2pru n PHE 88 Ca 0.01 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.90 2pru n PHE 88 Cb 0.48 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.48 2pru n PHE 88 CO 0.00 0.00 0.00 -1.91 -0.56 0.00 0.00 176.76 174.29 2pru n GLU 89 N -1.00 0.00 0.07 3.97 2.13 -1.26 -4.69 120.64 119.85 2pru n GLU 89 Ca 0.00 0.20 -0.23 0.00 0.66 0.00 0.00 57.16 57.79 2pru n GLU 89 Cb 0.00 -0.69 -0.15 0.00 0.27 0.00 0.00 31.44 30.87 2pru n GLU 89 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 2pru h HIS 90 N 0.00 0.72 0.00 4.31 2.76 -1.94 -3.56 115.15 117.43 2pru h HIS 90 Ca 0.00 -0.52 0.00 0.00 -2.20 0.00 0.00 60.37 57.65 2pru h HIS 90 Cb 0.00 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 28.93 2pru h HIS 90 CO 0.00 1.68 0.00 0.39 -1.30 0.00 0.00 177.93 178.70