#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 0.09 -0.68 1.43 4.57 -2.06 -2.07 114.58 115.87 2pru h GLU 2 Ca 0.00 -0.04 -0.06 0.00 -1.18 0.00 0.00 59.36 58.08 2pru h GLU 2 Cb 0.00 -0.01 -0.03 0.00 -0.16 0.00 0.00 28.75 28.56 2pru h GLU 2 CO 0.00 0.44 0.18 1.25 -1.18 0.00 0.00 179.01 179.70 2pru h LEU 3 N -0.26 1.01 0.19 1.64 7.12 -2.05 -2.33 115.31 120.64 2pru h LEU 3 Ca 0.01 -0.22 0.01 0.00 0.13 0.00 0.00 57.88 57.81 2pru h LEU 3 Cb 0.40 -0.27 -0.04 0.00 -0.53 0.00 0.00 40.66 40.23 2pru h LEU 3 CO 0.00 0.97 -0.35 -0.08 -0.13 0.00 0.00 178.44 178.86 2pru h GLU 4 N 1.00 -0.60 -0.69 1.25 4.81 -1.98 0.37 114.58 118.74 2pru h GLU 4 Ca 0.21 0.04 0.08 0.00 -0.13 0.00 0.00 59.36 59.57 2pru h GLU 4 Cb 0.34 0.14 -0.07 0.00 0.63 0.00 0.00 28.75 29.79 2pru h GLU 4 CO -0.00 -0.40 0.35 -0.22 -0.73 0.00 0.00 179.01 178.01 2pru h LYS 5 N -0.62 0.59 -0.54 1.92 3.64 -1.12 0.68 116.57 121.12 2pru h LYS 5 Ca 0.01 -0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 59.31 2pru h LYS 5 Cb 0.62 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.29 2pru h LYS 5 CO -0.16 0.39 0.16 0.00 -2.27 0.00 0.00 179.45 177.57 2pru h ALA 6 N 1.41 0.71 -0.23 5.00 0.00 -1.05 -0.88 119.26 124.21 2pru h ALA 6 Ca 0.33 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 2pru h ALA 6 Cb 0.32 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2pru h ALA 6 CO -0.25 0.38 0.10 1.98 0.00 0.00 0.00 179.25 181.46 2pru h MET 7 N 0.75 0.34 -0.54 0.00 1.85 0.04 -1.59 114.93 115.78 2pru h MET 7 Ca 0.17 -0.06 0.00 0.00 -0.61 0.00 0.00 59.70 59.21 2pru h MET 7 Cb 0.30 -0.06 -0.03 0.00 0.43 0.00 0.00 31.60 32.24 2pru h MET 7 CO -0.00 0.38 0.35 0.28 -0.40 0.00 0.00 176.91 177.51 2pru h VAL 8 N 0.23 1.14 -0.29 -5.77 2.07 -0.76 -0.88 116.25 111.99 2pru h VAL 8 Ca 0.08 -0.28 0.01 0.00 0.82 0.00 0.00 66.70 67.33 2pru h VAL 8 Cb 0.16 0.37 -0.02 0.00 -1.52 0.00 0.00 31.29 30.28 2pru h VAL 8 CO -0.01 0.14 0.18 0.00 0.02 0.00 0.00 177.57 177.90 2pru h ALA 9 N 1.19 0.37 -0.51 1.67 0.00 -0.97 0.63 119.26 121.64 2pru h ALA 9 Ca 0.20 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.04 2pru h ALA 9 Cb -0.07 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 2pru h ALA 9 CO -0.04 -0.19 0.09 -0.07 0.00 0.00 0.00 179.25 179.04 2pru h LEU 10 N 0.37 0.81 -0.48 0.00 3.38 -0.89 0.49 115.31 118.98 2pru h LEU 10 Ca 0.11 -0.26 -0.17 0.00 0.09 0.00 0.00 57.88 57.66 2pru h LEU 10 Cb -0.01 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.51 2pru h LEU 10 CO -0.05 0.86 -0.74 0.16 0.09 0.00 0.00 178.44 178.76 2pru h ILE 11 N 0.73 1.47 0.00 1.22 3.07 -0.99 -3.24 117.51 119.76 2pru h ILE 11 Ca 0.16 -2.38 -0.21 0.00 1.55 0.00 0.00 64.86 63.98 2pru h ILE 11 Cb 0.39 2.28 -0.03 0.00 -0.27 0.00 0.00 36.82 39.19 2pru h ILE 11 CO 0.01 0.69 -1.18 -0.78 -1.05 0.00 0.00 178.15 175.84 2pru h ASP 12 N 0.10 0.00 -0.31 2.16 3.58 -0.72 -3.14 116.42 118.09 2pru h ASP 12 Ca -0.02 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.38 2pru h ASP 12 Cb 1.31 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.34 2pru h ASP 12 CO 0.11 0.88 0.06 1.62 -2.88 0.00 0.00 179.24 179.03 2pru h VAL 13 N 0.00 1.20 -0.27 2.25 3.04 -0.93 0.31 116.25 121.85 2pru h VAL 13 Ca -0.11 -0.73 -0.03 0.00 -1.01 0.00 0.00 66.70 64.82 2pru h VAL 13 Cb 1.76 0.83 -0.01 0.00 -2.01 0.00 0.00 31.29 31.87 2pru h VAL 13 CO 0.10 0.26 0.04 0.15 -1.01 0.00 0.00 177.57 177.10 2pru h PHE 14 N 0.58 0.48 -0.05 3.17 3.57 -1.63 -2.42 116.94 120.65 2pru h PHE 14 Ca 0.13 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.56 2pru h PHE 14 Cb 0.28 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 38.89 2pru h PHE 14 CO 0.01 0.56 0.03 1.25 -2.23 0.00 0.00 178.31 177.94 2pru h HIS 15 N 0.26 0.06 -0.14 0.41 2.76 -1.33 -2.43 115.15 114.73 2pru h HIS 15 Ca 0.08 0.00 0.04 0.00 -2.20 0.00 0.00 60.37 58.29 2pru h HIS 15 Cb 0.35 -0.02 -0.01 0.00 1.55 0.00 0.00 27.41 29.28 2pru h HIS 15 CO 0.02 0.06 0.12 1.96 -1.30 0.00 0.00 177.93 178.79 2pru h GLN 16 N 0.04 0.00 -0.05 5.26 4.20 -0.33 -2.31 115.11 121.92 2pru h GLN 16 Ca 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 2pru h GLN 16 Cb 0.02 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.79 2pru h GLN 16 CO -0.00 0.00 0.01 -0.92 -0.67 0.00 0.00 178.83 177.24 2pru h TYR 17 N 0.00 0.09 -1.89 2.96 3.20 -0.92 -3.41 116.97 116.99 2pru h TYR 17 Ca 0.07 -0.01 -0.33 0.00 3.14 0.00 0.00 58.73 61.59 2pru h TYR 17 Cb 0.31 -0.02 -0.30 0.00 1.54 0.00 0.00 36.73 38.25 2pru h TYR 17 CO 0.00 0.32 -0.65 0.45 -1.64 0.00 0.00 178.16 176.64 2pru s SER 18 N -5.55 0.98 -1.45 -2.11 0.15 -0.93 -5.03 113.70 99.76 2pru s SER 18 Ca -0.14 -1.36 -0.08 0.00 0.70 0.00 0.00 55.95 55.07 2pru s SER 18 Cb 0.04 0.69 -0.01 0.00 -1.71 0.00 0.00 66.02 65.03 2pru s SER 18 CO 0.68 -0.27 2.77 0.61 1.20 0.00 0.00 173.24 178.23 2pru n GLY 19 N 4.44 4.58 0.87 9.45 0.00 -0.91 -0.62 105.19 122.99 2pru n GLY 19 Ca 0.09 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.41 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 2.81 0.00 -0.05 1.61 0.00 -1.26 -4.85 116.66 114.92 2pru n ARG 20 Ca 0.71 0.00 -0.14 0.00 -0.00 0.00 0.00 57.85 58.42 2pru n ARG 20 Cb 0.26 0.00 -0.12 0.00 -0.00 0.00 0.00 32.46 32.60 2pru n ARG 20 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.63 178.56 2pru h GLU 21 N 0.00 0.03 0.93 2.89 4.39 -1.85 -3.23 114.58 117.73 2pru h GLU 21 Ca 0.00 -0.04 -0.04 0.00 0.34 0.00 0.00 59.36 59.61 2pru h GLU 21 Cb 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.67 2pru h GLU 21 CO 0.00 0.90 -0.48 0.78 -1.16 0.00 0.00 179.01 179.05 2pru h GLY 22 N -0.82 -1.38 -0.84 -3.84 0.00 -0.98 0.63 103.07 95.85 2pru h GLY 22 Ca -0.01 0.53 0.09 0.00 0.00 0.00 0.00 47.33 47.94 2pru h GLY 22 CO 0.01 -0.49 -0.55 -0.55 0.00 0.00 0.00 176.54 174.96 2pru h ASP 23 N -1.29 -1.98 0.00 0.19 5.19 -1.73 -1.04 116.42 115.76 2pru h ASP 23 Ca -0.13 0.30 -0.01 0.00 -0.62 0.00 0.00 57.03 56.58 2pru h ASP 23 Cb 1.01 0.88 -0.00 0.00 0.18 0.00 0.00 39.33 41.39 2pru h ASP 23 CO 0.18 -0.28 -0.04 0.11 -3.12 0.00 0.00 179.24 176.09 2pru h LYS 24 N -0.10 0.00 0.00 3.56 1.57 -1.56 -3.42 116.57 116.62 2pru h LYS 24 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 2pru h LYS 24 Cb 0.48 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.79 2pru h LYS 24 CO -0.85 0.70 -0.19 -2.39 -0.57 0.00 0.00 179.45 176.15 2pru n HIS 25 N -4.65 0.00 -4.64 -1.35 1.44 0.12 -5.11 115.22 101.03 2pru n HIS 25 Ca -0.08 -0.43 0.00 0.00 -2.01 0.00 0.00 57.72 55.20 2pru n HIS 25 Cb 0.35 -0.08 0.00 0.00 0.12 0.00 0.00 29.99 30.37 2pru n HIS 25 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 2pru n LYS 26 N -0.60 0.00 -3.83 -1.40 4.76 -0.40 -4.93 118.16 111.76 2pru n LYS 26 Ca 0.06 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.39 2pru n LYS 26 Cb 0.60 0.00 -0.09 0.00 -1.84 0.00 0.00 35.03 33.70 2pru n LYS 26 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 2pru s LEU 27 N 0.00 1.29 0.49 -0.35 1.43 -1.26 -3.87 118.68 116.41 2pru s LEU 27 Ca 0.00 -0.25 -0.16 0.00 -1.03 0.00 0.00 54.13 52.69 2pru s LEU 27 Cb 0.00 0.98 -0.08 0.00 0.03 0.00 0.00 46.19 47.12 2pru s LEU 27 CO 0.00 -0.51 0.95 -0.54 0.23 0.00 0.00 176.35 176.48 2pru s LYS 28 N -2.14 3.94 0.51 1.70 3.01 -1.26 0.36 119.74 125.86 2pru s LYS 28 Ca -0.08 0.89 0.34 0.00 -1.01 0.00 0.00 55.97 56.11 2pru s LYS 28 Cb -0.03 -2.18 1.71 0.00 -1.01 0.00 0.00 37.83 36.32 2pru s LYS 28 CO -0.01 -0.22 2.04 1.57 0.51 0.00 0.00 175.35 179.23 2pru h LYS 29 N 1.02 0.00 -0.95 1.68 -0.00 -1.85 -0.79 116.57 115.68 2pru h LYS 29 Ca -0.47 0.00 0.15 0.00 -0.00 0.00 0.00 60.65 60.33 2pru h LYS 29 Cb 1.18 0.00 -0.08 0.00 -0.00 0.00 0.00 32.23 33.33 2pru h LYS 29 CO 0.62 0.00 0.60 0.77 -0.00 0.00 0.00 179.45 181.44 2pru h SER 30 N 0.00 0.76 1.93 7.07 0.02 -1.86 -0.08 113.55 121.39 2pru h SER 30 Ca 0.00 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.00 2pru h SER 30 Cb 0.19 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 62.63 2pru h SER 30 CO 0.00 0.37 0.00 -0.33 -1.14 0.00 0.00 176.83 175.73 2pru h GLU 31 N 0.80 0.00 0.00 3.45 4.39 -1.52 -2.59 114.58 119.11 2pru h GLU 31 Ca 0.49 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.19 2pru h GLU 31 Cb 0.69 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.34 2pru h GLU 31 CO -0.26 0.00 0.00 1.25 -1.16 0.00 0.00 179.01 178.84 2pru h LEU 32 N 0.00 0.00 -1.57 1.33 5.85 -1.00 -2.40 115.31 117.52 2pru h LEU 32 Ca 0.00 0.00 0.23 0.00 0.84 0.00 0.00 57.88 58.95 2pru h LEU 32 Cb 0.97 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 41.93 2pru h LEU 32 CO 0.00 0.00 0.62 0.50 -0.34 0.00 0.00 178.44 179.22 2pru h LYS 33 N 0.00 0.32 0.20 1.25 3.11 -1.30 0.57 116.57 120.73 2pru h LYS 33 Ca 0.00 -0.02 -0.33 0.00 -2.81 0.00 0.00 60.65 57.49 2pru h LYS 33 Cb 0.08 -0.07 0.02 0.00 -1.00 0.00 0.00 32.23 31.26 2pru h LYS 33 CO 0.00 0.21 -1.56 0.93 -2.81 0.00 0.00 179.45 176.23 2pru h GLU 34 N 0.33 0.42 -0.22 1.90 5.08 -1.67 -3.21 114.58 117.21 2pru h GLU 34 Ca 0.49 -0.71 -0.11 0.00 -1.00 0.00 0.00 59.36 58.02 2pru h GLU 34 Cb 1.34 0.27 -0.01 0.00 0.50 0.00 0.00 28.75 30.85 2pru h GLU 34 CO -0.17 1.33 -0.35 1.25 -1.00 0.00 0.00 179.01 180.07 2pru h LEU 35 N 0.11 0.47 -0.33 1.33 5.85 -1.06 -2.91 115.31 118.78 2pru h LEU 35 Ca -0.27 -0.19 -0.08 0.00 0.84 0.00 0.00 57.88 58.18 2pru h LEU 35 Cb 2.10 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.99 2pru h LEU 35 CO 0.22 0.79 -0.10 0.16 -0.34 0.00 0.00 178.44 179.17 2pru h ILE 36 N 0.39 1.28 -0.47 4.05 3.07 -0.08 0.12 117.51 125.87 2pru h ILE 36 Ca 0.04 -1.17 0.12 0.00 1.55 0.00 0.00 64.86 65.40 2pru h ILE 36 Cb 0.79 1.35 -0.02 0.00 -0.27 0.00 0.00 36.82 38.67 2pru h ILE 36 CO 0.06 0.38 0.33 -1.13 -1.05 0.00 0.00 178.15 176.74 2pru h ASN 37 N 0.43 0.09 0.00 2.16 -0.73 -1.52 0.52 115.58 116.54 2pru h ASN 37 Ca 0.08 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.25 2pru h ASN 37 Cb 0.61 -0.02 0.00 0.00 0.27 0.00 0.00 38.32 39.18 2pru h ASN 37 CO 0.04 0.05 -0.57 0.59 -0.37 0.00 0.00 177.43 177.17 2pru n ASN 38 N -4.43 1.70 -0.05 1.15 3.02 -1.11 -4.61 115.26 110.93 2pru n ASN 38 Ca 0.08 0.54 -0.03 0.00 -0.03 0.00 0.00 54.58 55.14 2pru n ASN 38 Cb 0.47 -0.82 -0.01 0.00 -0.61 0.00 0.00 39.78 38.81 2pru n ASN 38 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 2pru h GLU 39 N -0.93 0.00 0.00 3.52 4.39 -0.71 -3.41 114.58 117.44 2pru h GLU 39 Ca 0.00 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2pru h GLU 39 Cb 0.57 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.22 2pru h GLU 39 CO 0.00 0.00 -0.03 -0.07 -1.16 0.00 0.00 179.01 177.75 2pru h LEU 40 N -0.79 0.00 -7.17 1.33 4.07 -1.40 -3.36 115.31 107.99 2pru h LEU 40 Ca 0.00 0.00 -0.60 0.00 0.08 0.00 0.00 57.88 57.36 2pru h LEU 40 Cb 0.31 0.00 -0.40 0.00 1.08 0.00 0.00 40.66 41.65 2pru h LEU 40 CO 0.00 0.03 -0.74 -0.44 -1.08 0.00 0.00 178.44 176.20 2pru s SER 41 N -5.76 4.01 -0.26 -0.43 0.01 0.18 -4.54 113.70 106.90 2pru s SER 41 Ca 0.01 -2.06 -0.04 0.00 1.31 0.00 0.00 55.95 55.17 2pru s SER 41 Cb 0.09 -1.03 0.09 0.00 0.21 0.00 0.00 66.02 65.38 2pru s SER 41 CO 0.56 -0.36 0.14 -1.38 0.41 0.00 0.00 173.24 172.60 2pru s HIS 42 N 1.07 0.22 0.00 2.43 -3.43 -1.26 -4.37 115.29 109.94 2pru s HIS 42 Ca 0.13 -0.68 0.00 0.00 -0.80 0.00 0.00 55.06 53.71 2pru s HIS 42 Cb -0.20 -0.81 0.00 0.00 -1.43 0.00 0.00 32.58 30.14 2pru s HIS 42 CO -0.14 -0.77 0.00 1.19 -2.00 0.00 0.00 174.74 173.03 2pru n PHE 43 N 5.26 0.00 -2.23 0.38 3.72 -1.26 -4.90 117.46 118.44 2pru n PHE 43 Ca -0.06 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 56.92 2pru n PHE 43 Cb 0.44 -0.87 0.00 0.00 -0.94 0.00 0.00 39.48 38.11 2pru n PHE 43 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 176.76 177.99 2pru n LEU 44 N 0.00 6.29 0.00 4.37 7.99 -1.26 -4.06 117.00 130.33 2pru n LEU 44 Ca 0.00 -4.33 0.00 0.00 -0.01 0.00 0.00 56.01 51.67 2pru n LEU 44 Cb 0.17 -1.60 0.00 0.00 -0.11 0.00 0.00 43.42 41.87 2pru n LEU 44 CO 0.00 1.01 -0.32 -0.62 -1.51 0.00 0.00 177.39 175.95 2pru n GLU 45 N 5.58 2.14 -0.03 3.23 1.02 -1.26 -4.46 120.64 126.86 2pru n GLU 45 Ca 0.45 0.00 0.13 0.00 -0.02 0.00 0.00 57.16 57.72 2pru n GLU 45 Cb 0.40 -0.82 0.41 0.00 -0.02 0.00 0.00 31.44 31.40 2pru n GLU 45 CO 0.00 0.00 0.00 -0.85 1.18 0.00 0.00 177.13 177.46 2pru n GLU 46 N -0.97 1.83 0.00 3.49 0.28 -1.26 -4.65 120.64 119.36 2pru n GLU 46 Ca 0.00 -1.22 0.00 0.00 -0.16 0.00 0.00 57.16 55.78 2pru n GLU 46 Cb 0.00 -1.46 0.00 0.00 1.43 0.00 0.00 31.44 31.41 2pru n GLU 46 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 2pru n ILE 47 N 0.46 0.00 -1.53 3.84 5.41 -1.26 -5.03 119.36 121.25 2pru n ILE 47 Ca 0.18 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.93 2pru n ILE 47 Cb 0.40 -0.32 0.00 0.00 -0.71 0.00 0.00 39.64 39.01 2pru n ILE 47 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 2pru n LYS 48 N -0.34 0.00 0.19 0.38 4.76 -1.26 -4.94 118.16 116.95 2pru n LYS 48 Ca 0.00 -0.21 0.08 0.00 -2.87 0.00 0.00 58.31 55.31 2pru n LYS 48 Cb 0.00 -0.23 0.24 0.00 -1.84 0.00 0.00 35.03 33.20 2pru n LYS 48 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 2pru h GLU 49 N 0.00 0.00 -0.35 1.97 3.07 -1.85 -3.19 114.58 114.23 2pru h GLU 49 Ca 0.00 0.00 0.09 0.00 -0.50 0.00 0.00 59.36 58.95 2pru h GLU 49 Cb 0.94 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.84 2pru h GLU 49 CO 0.00 0.27 0.25 -0.56 -1.40 0.00 0.00 179.01 177.57 2pru h GLN 50 N 0.00 0.05 -0.01 2.33 3.07 -1.84 0.48 115.11 119.19 2pru h GLN 50 Ca -0.00 -0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.72 2pru h GLN 50 Cb 1.04 -0.01 0.00 0.00 0.08 0.00 0.00 27.48 28.59 2pru h GLN 50 CO 0.04 0.03 -0.04 0.93 0.09 0.00 0.00 178.83 179.88 2pru h GLU 51 N 0.05 0.04 0.00 0.06 4.39 -1.97 -3.14 114.58 114.01 2pru h GLU 51 Ca 0.17 -0.03 -0.09 0.00 0.34 0.00 0.00 59.36 59.75 2pru h GLU 51 Cb 0.59 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.24 2pru h GLU 51 CO -0.01 0.68 -0.41 0.28 -1.16 0.00 0.00 179.01 178.39 2pru h VAL 52 N -0.59 1.10 -0.45 3.13 2.07 -1.14 -1.44 116.25 118.93 2pru h VAL 52 Ca -0.00 -1.49 -0.05 0.00 0.82 0.00 0.00 66.70 65.97 2pru h VAL 52 Cb 0.69 1.85 -0.02 0.00 -1.52 0.00 0.00 31.29 32.28 2pru h VAL 52 CO 0.01 0.40 0.06 0.58 0.02 0.00 0.00 177.57 178.63 2pru h VAL 53 N 0.00 1.22 -0.27 2.57 2.07 -0.20 0.28 116.25 121.92 2pru h VAL 53 Ca -0.00 -0.84 -0.16 0.00 0.82 0.00 0.00 66.70 66.52 2pru h VAL 53 Cb 0.82 0.81 -0.00 0.00 -1.52 0.00 0.00 31.29 31.40 2pru h VAL 53 CO 0.05 0.30 -0.44 -0.78 0.02 0.00 0.00 177.57 176.72 2pru h ASP 54 N 0.67 0.86 -0.16 0.57 3.58 -1.24 -2.54 116.42 118.17 2pru h ASP 54 Ca 0.14 -0.52 -0.08 0.00 0.42 0.00 0.00 57.03 56.99 2pru h ASP 54 Cb 0.34 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 41.12 2pru h ASP 54 CO 0.01 1.21 -0.14 0.11 -2.88 0.00 0.00 179.24 177.55 2pru h LYS 55 N 0.53 0.54 -0.17 0.28 1.79 -0.73 -1.48 116.57 117.33 2pru h LYS 55 Ca 0.02 -0.17 -0.11 0.00 -2.18 0.00 0.00 60.65 58.21 2pru h LYS 55 Cb 1.04 -0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 31.63 2pru h LYS 55 CO 0.10 0.68 -0.36 -0.24 -1.08 0.00 0.00 179.45 178.54 2pru h VAL 56 N 0.50 1.29 -0.48 0.50 3.04 -0.43 -1.90 116.25 118.78 2pru h VAL 56 Ca 0.09 -1.45 -0.12 0.00 -1.01 0.00 0.00 66.70 64.21 2pru h VAL 56 Cb 0.54 1.56 -0.02 0.00 -2.01 0.00 0.00 31.29 31.37 2pru h VAL 56 CO 0.03 0.44 -0.18 0.24 -1.01 0.00 0.00 177.57 177.10 2pru h MET 57 N 0.31 0.94 0.09 4.17 2.86 -0.86 0.21 114.93 122.65 2pru h MET 57 Ca 0.03 -0.38 -0.00 0.00 -2.06 0.00 0.00 59.70 57.30 2pru h MET 57 Cb 0.79 -0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.40 2pru h MET 57 CO 0.06 1.04 -0.04 0.93 1.06 0.00 0.00 176.91 179.96 2pru h GLU 58 N 0.82 -0.11 -0.55 1.72 5.08 -1.14 -2.32 114.58 118.08 2pru h GLU 58 Ca 0.12 0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.41 2pru h GLU 58 Cb 0.74 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.99 2pru h GLU 58 CO 0.06 0.21 0.08 1.79 -1.00 0.00 0.00 179.01 180.15 2pru h THR 59 N -0.44 1.26 -0.44 1.13 1.35 -1.29 -1.15 112.91 113.32 2pru h THR 59 Ca -0.01 -0.99 0.09 0.00 -0.55 0.00 0.00 66.41 64.95 2pru h THR 59 Cb 0.38 0.82 -0.08 0.00 -1.73 0.00 0.00 68.15 67.53 2pru h THR 59 CO 0.02 0.36 -0.06 0.25 -0.25 0.00 0.00 175.52 175.84 2pru h LEU 60 N 0.82 -0.30 0.13 3.87 5.85 -0.59 0.18 115.31 125.27 2pru h LEU 60 Ca 0.17 0.12 -0.01 0.00 0.84 0.00 0.00 57.88 59.00 2pru h LEU 60 Cb 0.43 0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.69 2pru h LEU 60 CO 0.01 -0.10 -0.06 -0.78 -0.34 0.00 0.00 178.44 177.17 2pru h ASP 61 N 0.05 -0.15 -0.26 1.25 3.58 -1.21 -1.49 116.42 118.20 2pru h ASP 61 Ca 0.22 -0.26 -0.18 0.00 0.42 0.00 0.00 57.03 57.23 2pru h ASP 61 Cb 0.33 0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.41 2pru h ASP 61 CO -0.41 0.19 -0.51 0.78 -2.88 0.00 0.00 179.24 176.42 2pru h ASN 62 N -0.50 0.93 0.48 2.28 2.35 -0.95 -2.99 115.58 117.18 2pru h ASN 62 Ca -0.02 -0.48 0.00 0.00 -0.55 0.00 0.00 56.30 55.25 2pru h ASN 62 Cb 0.40 -0.27 0.00 0.00 0.05 0.00 0.00 38.32 38.50 2pru h ASN 62 CO 0.03 1.27 -0.53 -0.67 -1.65 0.00 0.00 177.43 175.88 2pru n ASP 63 N -4.01 0.52 -3.14 5.81 2.03 0.62 -4.66 116.55 113.72 2pru n ASP 63 Ca -0.04 -0.28 -0.13 0.00 0.52 0.00 0.00 54.79 54.87 2pru n ASP 63 Cb 0.60 0.28 -0.03 0.00 -0.72 0.00 0.00 41.12 41.26 2pru n ASP 63 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2pru n GLY 64 N 1.50 1.73 0.26 0.27 0.00 -0.56 -2.83 105.19 105.56 2pru n GLY 64 Ca 0.05 -0.34 0.00 0.00 0.00 0.00 0.00 46.02 45.73 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 5.66 0.00 -1.92 1.61 -0.08 -1.26 -4.76 116.55 115.80 2pru n ASP 65 Ca 0.17 0.00 -0.16 0.00 -1.51 0.00 0.00 54.79 53.29 2pru n ASP 65 Cb 0.11 0.01 0.02 0.00 2.34 0.00 0.00 41.12 43.59 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 1.12 3.92 7.00 0.27 0.00 -1.13 -4.95 105.19 111.42 2pru n GLY 66 Ca 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.95 2pru n GLY 66 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2pru n GLU 67 N 0.60 0.00 -3.68 1.61 -0.58 -1.26 -4.75 120.64 112.58 2pru n GLU 67 Ca 0.29 0.00 -0.22 0.00 -0.42 0.00 0.00 57.16 56.81 2pru n GLU 67 Cb 0.58 0.00 -0.18 0.00 -0.57 0.00 0.00 31.44 31.27 2pru n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2pru s ASP 69 N 2.11 5.87 0.42 0.00 2.15 -1.26 -4.64 116.67 121.32 2pru s ASP 69 Ca 0.04 0.15 0.12 0.00 0.43 0.00 0.00 52.55 53.29 2pru s ASP 69 Cb -0.13 -1.45 0.90 0.00 -0.30 0.00 0.00 42.92 41.94 2pru s ASP 69 CO -0.05 -0.63 1.97 -0.26 -0.17 0.00 0.00 175.17 176.03 2pru h PHE 70 N 0.54 0.14 -0.25 -5.34 0.04 -2.00 -0.53 116.94 109.55 2pru h PHE 70 Ca -0.46 -0.01 -0.06 0.00 2.80 0.00 0.00 57.97 60.24 2pru h PHE 70 Cb 1.25 -0.04 -0.01 0.00 2.20 0.00 0.00 35.95 39.35 2pru h PHE 70 CO 0.44 0.27 -0.12 0.37 -0.60 0.00 0.00 178.31 178.68 2pru h GLN 71 N 0.13 0.40 0.00 1.51 -0.00 -2.00 -2.41 115.11 112.74 2pru h GLN 71 Ca 0.03 -0.10 -0.18 0.00 -0.00 0.00 0.00 58.65 58.39 2pru h GLN 71 Cb 0.31 -0.05 -0.03 0.00 0.00 0.00 0.00 27.48 27.72 2pru h GLN 71 CO 0.02 0.52 -0.86 0.93 0.00 0.00 0.00 178.83 179.45 2pru h GLU 72 N 0.38 0.00 -0.12 1.69 5.08 -1.50 -2.78 114.58 117.33 2pru h GLU 72 Ca 0.07 0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.48 2pru h GLU 72 Cb 0.44 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.63 2pru h GLU 72 CO 0.02 0.86 -0.29 0.74 -1.00 0.00 0.00 179.01 179.34 2pru h PHE 73 N 0.00 -0.80 -0.82 4.33 -1.00 -0.83 0.12 116.94 117.93 2pru h PHE 73 Ca -0.01 0.03 0.02 0.00 2.81 0.00 0.00 57.97 60.82 2pru h PHE 73 Cb 1.57 0.37 -0.04 0.00 3.61 0.00 0.00 35.95 41.45 2pru h PHE 73 CO 0.00 -0.38 0.54 1.98 -1.61 0.00 0.00 178.31 178.84 2pru h MET 74 N -0.37 1.05 0.25 1.51 4.05 -1.48 -0.41 114.93 119.53 2pru h MET 74 Ca 0.09 -0.06 -0.01 0.00 -0.28 0.00 0.00 59.70 59.44 2pru h MET 74 Cb 0.52 -0.24 0.00 0.00 -0.80 0.00 0.00 31.60 31.08 2pru h MET 74 CO -0.33 0.70 -0.12 0.00 0.23 0.00 0.00 176.91 177.39 2pru h ALA 75 N 1.32 -0.33 -0.48 0.39 0.00 -1.11 -0.76 119.26 118.28 2pru h ALA 75 Ca 0.31 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 2pru h ALA 75 Cb -0.08 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2pru h ALA 75 CO -0.08 -0.65 0.14 0.74 0.00 0.00 0.00 179.25 179.40 2pru h PHE 76 N -0.41 0.78 -0.25 0.00 0.04 -0.57 -2.79 116.94 113.75 2pru h PHE 76 Ca -0.03 -0.08 -0.18 0.00 2.80 0.00 0.00 57.97 60.47 2pru h PHE 76 Cb 0.31 -0.22 -0.00 0.00 2.20 0.00 0.00 35.95 38.24 2pru h PHE 76 CO -0.04 0.70 -0.58 -0.24 -0.60 0.00 0.00 178.31 177.55 2pru h VAL 77 N 0.64 1.29 -0.03 -0.55 3.04 -1.04 -2.96 116.25 116.64 2pru h VAL 77 Ca 0.15 -1.78 -0.09 0.00 -1.01 0.00 0.00 66.70 63.97 2pru h VAL 77 Cb 0.29 1.71 -0.01 0.00 -2.01 0.00 0.00 31.29 31.27 2pru h VAL 77 CO -0.00 0.57 -0.42 0.00 -1.01 0.00 0.00 177.57 176.71 2pru h ALA 78 N 0.75 1.25 0.00 3.17 0.00 -1.09 0.30 119.26 123.65 2pru h ALA 78 Ca 0.01 -0.39 -0.18 0.00 0.00 0.00 0.00 54.91 54.34 2pru h ALA 78 Cb 1.17 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.86 2pru h ALA 78 CO 0.12 0.55 -0.87 0.00 0.00 0.00 0.00 179.25 179.05 2pru h MET 79 N 0.05 0.00 0.00 0.00 -0.00 -1.47 0.27 114.93 113.78 2pru h MET 79 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 59.70 59.63 2pru h MET 79 Cb 0.77 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.36 2pru h MET 79 CO 0.06 0.87 -0.47 -0.39 -0.00 0.00 0.00 176.91 176.98 2pru h VAL 80 N 0.00 1.05 0.18 -0.10 -1.51 -1.27 -3.34 116.25 111.26 2pru h VAL 80 Ca -0.01 -1.95 -0.34 0.00 -1.23 0.00 0.00 66.70 63.17 2pru h VAL 80 Cb 1.58 2.14 0.01 0.00 -2.13 0.00 0.00 31.29 32.88 2pru h VAL 80 CO 0.11 0.35 -1.69 0.74 -1.23 0.00 0.00 177.57 175.86 2pru h THR 81 N -1.00 1.00 0.00 7.19 2.02 -0.56 -3.40 112.91 118.17 2pru h THR 81 Ca -0.11 -2.58 -0.10 0.00 0.77 0.00 0.00 66.41 64.39 2pru h THR 81 Cb 0.90 2.78 -0.01 0.00 -1.74 0.00 0.00 68.15 70.08 2pru h THR 81 CO -0.07 0.85 -0.66 0.74 0.37 0.00 0.00 175.52 176.75 2pru h THR 82 N 0.10 0.74 -0.22 3.16 2.02 -1.31 -3.39 112.91 114.01 2pru h THR 82 Ca -0.32 -1.76 0.06 0.00 0.77 0.00 0.00 66.41 65.16 2pru h THR 82 Cb 2.09 1.60 -0.01 0.00 -1.74 0.00 0.00 68.15 70.09 2pru h THR 82 CO 0.18 0.25 0.36 0.00 0.37 0.00 0.00 175.52 176.68 2pru h ALA 83 N -0.59 1.77 0.16 6.16 0.00 -0.63 0.35 119.26 126.48 2pru h ALA 83 Ca -0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 2pru h ALA 83 Cb 0.87 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.68 2pru h ALA 83 CO -0.09 -0.47 -0.08 0.00 0.00 0.00 0.00 179.25 178.61 2pru n HIS 85 N -3.31 0.00 -0.09 0.00 -0.00 -1.17 -4.74 115.22 105.91 2pru n HIS 85 Ca -0.03 0.00 -0.18 0.00 -0.00 0.00 0.00 57.72 57.51 2pru n HIS 85 Cb 0.08 0.00 -0.13 0.00 -0.00 0.00 0.00 29.99 29.95 2pru n HIS 85 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.34 176.73 2pru n GLU 86 N -0.12 0.68 -3.34 1.57 -0.58 0.40 -4.10 120.64 115.15 2pru n GLU 86 Ca 0.00 0.17 -0.34 0.00 -0.42 0.00 0.00 57.16 56.57 2pru n GLU 86 Cb 0.07 -1.58 -0.06 0.00 -0.57 0.00 0.00 31.44 29.31 2pru n GLU 86 CO 0.00 0.00 0.00 0.12 -0.48 0.00 0.00 177.13 176.77 2pru s PHE 87 N -2.53 3.56 -1.23 -0.32 2.19 0.97 -0.21 117.98 120.40 2pru s PHE 87 Ca -0.29 1.05 -0.02 0.00 0.33 0.00 0.00 56.93 58.00 2pru s PHE 87 Cb 0.08 -2.37 0.00 0.00 -1.31 0.00 0.00 43.02 39.42 2pru s PHE 87 CO 0.67 0.37 0.28 1.19 1.83 0.00 0.00 175.22 179.55 2pru n PHE 88 N 0.52 -1.18 0.00 10.12 3.72 0.86 -4.65 117.46 126.86 2pru n PHE 88 Ca -0.03 0.24 0.00 0.00 -0.05 0.00 0.00 57.45 57.60 2pru n PHE 88 Cb 0.52 -3.45 0.00 0.00 -0.94 0.00 0.00 39.48 35.60 2pru n PHE 88 CO 0.00 0.00 0.00 -1.91 -0.05 0.00 0.00 176.76 174.80 2pru n GLU 89 N -2.91 0.00 0.05 -1.08 4.07 -1.25 -4.93 120.64 114.59 2pru n GLU 89 Ca -0.12 0.00 -0.20 0.00 -0.06 0.00 0.00 57.16 56.78 2pru n GLU 89 Cb 0.61 0.00 -0.10 0.00 -0.06 0.00 0.00 31.44 31.89 2pru n GLU 89 CO 0.00 0.00 0.00 1.25 -0.06 0.00 0.00 177.13 178.32 2pru h HIS 90 N 0.00 1.00 0.00 4.31 2.76 -1.21 -3.50 115.15 118.50 2pru h HIS 90 Ca 0.00 -0.55 0.00 0.00 -2.20 0.00 0.00 60.37 57.62 2pru h HIS 90 Cb 0.00 -0.11 0.00 0.00 1.55 0.00 0.00 27.41 28.85 2pru h HIS 90 CO 0.00 1.39 0.00 0.39 -1.30 0.00 0.00 177.93 178.41