#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x49 s SER 2 N 0.00 -0.18 -0.79 1.61 0.01 -1.26 -5.11 113.70 107.98 1x49 s SER 2 Ca 0.00 -0.71 -0.22 0.00 1.31 0.00 0.00 55.95 56.34 1x49 s SER 2 Cb 0.00 0.62 0.09 0.00 0.21 0.00 0.00 66.02 66.93 1x49 s SER 2 CO 0.00 -1.16 1.09 -0.44 0.41 0.00 0.00 173.24 173.14 1x49 s SER 3 N -2.95 6.36 0.00 2.44 0.01 -1.26 -4.71 113.70 113.60 1x49 s SER 3 Ca 0.15 -1.36 0.00 0.00 1.31 0.00 0.00 55.95 56.05 1x49 s SER 3 Cb -0.02 -2.44 0.00 0.00 0.21 0.00 0.00 66.02 63.77 1x49 s SER 3 CO 0.05 -1.35 0.00 0.61 0.41 0.00 0.00 173.24 172.96 1x49 n GLY 4 N 5.55 1.36 3.36 3.44 0.00 -1.26 -5.01 105.19 112.63 1x49 n GLY 4 Ca 0.10 -0.88 -0.24 0.00 0.00 0.00 0.00 46.02 45.00 1x49 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x49 s SER 5 N -4.00 2.94 -0.30 1.61 0.15 -1.26 -5.13 113.70 107.71 1x49 s SER 5 Ca 0.00 -0.84 -0.16 0.00 0.70 0.00 0.00 55.95 55.65 1x49 s SER 5 Cb 0.00 -0.19 0.18 0.00 -1.71 0.00 0.00 66.02 64.30 1x49 s SER 5 CO 0.00 0.04 1.14 -0.94 1.20 0.00 0.00 173.24 174.67 1x49 s SER 6 N -2.56 -0.31 -0.64 5.45 1.04 -1.26 -4.91 113.70 110.50 1x49 s SER 6 Ca 0.16 0.34 0.05 0.00 0.48 0.00 0.00 55.95 56.98 1x49 s SER 6 Cb -0.07 1.32 0.21 0.00 0.10 0.00 0.00 66.02 67.57 1x49 s SER 6 CO 0.07 -0.06 0.58 0.61 0.98 0.00 0.00 173.24 175.43 1x49 n GLY 7 N 5.01 4.09 2.88 7.32 0.00 -1.26 -4.99 105.19 118.24 1x49 n GLY 7 Ca -0.08 -2.48 -0.30 0.00 0.00 0.00 0.00 46.02 43.17 1x49 n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1x49 s MET 8 N -1.71 1.36 -1.22 1.61 1.75 -1.26 -4.78 119.30 115.06 1x49 s MET 8 Ca 0.32 -0.84 -0.08 0.00 -1.25 0.00 0.00 55.69 53.85 1x49 s MET 8 Cb 0.05 -2.46 0.01 0.00 2.84 0.00 0.00 34.83 35.27 1x49 s MET 8 CO -0.11 -0.61 1.01 0.00 -0.65 0.00 0.00 175.02 174.67 1x49 n ALA 9 N 4.77 -1.14 -2.55 4.11 0.00 -1.26 -5.01 120.51 119.44 1x49 n ALA 9 Ca -0.11 0.35 -0.32 0.00 0.00 0.00 0.00 53.44 53.36 1x49 n ALA 9 Cb 0.45 -4.86 -0.11 0.00 0.00 0.00 0.00 19.45 14.93 1x49 n ALA 9 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1x49 s SER 10 N -3.24 4.39 -0.32 0.00 0.15 -1.26 -5.02 113.70 108.41 1x49 s SER 10 Ca 0.50 -0.19 -0.02 0.00 0.70 0.00 0.00 55.95 56.94 1x49 s SER 10 Cb -0.22 -0.97 0.12 0.00 -1.71 0.00 0.00 66.02 63.24 1x49 s SER 10 CO 0.62 0.29 2.36 0.47 1.20 0.00 0.00 173.24 178.19 1x49 n ASP 11 N 1.73 6.32 -4.63 5.45 8.00 -1.26 -4.97 116.55 127.18 1x49 n ASP 11 Ca -0.16 -3.03 -0.45 0.00 0.71 0.00 0.00 54.79 51.86 1x49 n ASP 11 Cb 0.52 -1.14 -0.02 0.00 -0.02 0.00 0.00 41.12 40.46 1x49 n ASP 11 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 1x49 n THR 12 N 0.73 1.35 0.27 -3.53 -1.04 -1.26 -4.87 114.28 105.94 1x49 n THR 12 Ca 0.35 -0.34 0.16 0.00 -2.04 0.00 0.00 64.05 62.19 1x49 n THR 12 Cb 0.59 -1.21 0.68 0.00 -1.82 0.00 0.00 70.33 68.57 1x49 n THR 12 CO 0.00 0.00 0.00 1.55 -0.64 0.00 0.00 175.07 175.98 1x49 h PRO 13 N 3.21 0.00 -0.08 -2.82 0.13 -2.04 -3.41 132.00 126.99 1x49 h PRO 13 Ca -0.43 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 64.73 1x49 h PRO 13 Cb 1.31 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.29 1x49 h PRO 13 CO 0.69 0.03 -0.08 0.41 -0.23 0.00 0.00 178.00 178.82 1x49 n GLY 14 N -0.02 -1.85 0.07 1.56 0.00 -1.26 -4.95 105.19 98.73 1x49 n GLY 14 Ca 0.00 1.40 -0.06 0.00 0.00 0.00 0.00 46.02 47.36 1x49 n GLY 14 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1x49 h PHE 15 N 4.08 0.00 0.51 1.61 3.57 -1.96 -3.35 116.94 121.41 1x49 h PHE 15 Ca -0.02 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.46 1x49 h PHE 15 Cb 1.17 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.92 1x49 h PHE 15 CO -0.10 0.18 -0.25 1.88 -2.23 0.00 0.00 178.31 177.79 1x49 h TYR 16 N -1.00 -0.64 -1.61 0.41 0.05 -1.97 -2.87 116.97 109.34 1x49 h TYR 16 Ca -0.04 -0.02 0.51 0.00 0.05 0.00 0.00 58.73 59.23 1x49 h TYR 16 Cb 0.53 0.21 -0.11 0.00 1.01 0.00 0.00 36.73 38.37 1x49 h TYR 16 CO -0.14 -0.32 1.10 0.52 -1.05 0.00 0.00 178.16 178.27 1x49 h MET 17 N -1.01 0.02 -0.06 4.88 2.86 -1.83 1.88 114.93 121.67 1x49 h MET 17 Ca -0.07 -0.00 -0.22 0.00 -2.06 0.00 0.00 59.70 57.35 1x49 h MET 17 Cb 0.61 -0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.28 1x49 h MET 17 CO 0.12 0.01 -0.87 -0.44 1.06 0.00 0.00 176.91 176.79 1x49 h ASP 18 N 0.02 0.70 -0.60 1.22 5.19 -1.66 -3.23 116.42 118.06 1x49 h ASP 18 Ca 0.89 -0.51 -0.09 0.00 -0.62 0.00 0.00 57.03 56.70 1x49 h ASP 18 Cb 3.16 -0.21 -0.02 0.00 0.18 0.00 0.00 39.33 42.44 1x49 h ASP 18 CO -0.26 1.29 0.02 0.11 -3.12 0.00 0.00 179.24 177.28 1x49 h LYS 19 N 0.35 1.04 0.29 3.56 1.57 0.31 -2.88 116.57 120.82 1x49 h LYS 19 Ca -0.07 -0.32 -0.00 0.00 -1.87 0.00 0.00 60.65 58.39 1x49 h LYS 19 Cb 1.49 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 33.67 1x49 h LYS 19 CO 0.16 1.01 -0.45 -0.07 -0.57 0.00 0.00 179.45 179.53 1x49 h LEU 20 N 0.94 -1.30 -0.71 2.94 3.38 -1.26 -1.86 115.31 117.44 1x49 h LEU 20 Ca 0.17 0.12 0.15 0.00 0.09 0.00 0.00 57.88 58.41 1x49 h LEU 20 Cb 0.53 0.45 -0.11 0.00 0.09 0.00 0.00 40.66 41.62 1x49 h LEU 20 CO 0.03 -0.54 0.14 -1.13 0.09 0.00 0.00 178.44 177.03 1x49 h ASN 21 N -0.78 -0.04 -0.06 -0.43 -1.24 -1.58 0.76 115.58 112.21 1x49 h ASN 21 Ca -0.03 0.15 0.02 0.00 0.71 0.00 0.00 56.30 57.14 1x49 h ASN 21 Cb 0.72 0.21 -0.00 0.00 0.73 0.00 0.00 38.32 39.98 1x49 h ASN 21 CO -0.14 -0.05 0.12 0.11 -1.29 0.00 0.00 177.43 176.18 1x49 h LYS 22 N 0.24 0.00 0.04 6.67 1.57 -1.21 0.08 116.57 123.97 1x49 h LYS 22 Ca 0.39 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.81 1x49 h LYS 22 Cb 0.66 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.92 1x49 h LYS 22 CO -0.51 0.00 -2.17 0.98 -0.57 0.00 0.00 179.45 177.19 1x49 n TYR 23 N -3.38 0.61 -0.20 -1.35 4.19 0.22 -3.38 117.16 113.88 1x49 n TYR 23 Ca -0.01 0.16 -0.09 0.00 3.31 0.00 0.00 57.90 61.26 1x49 n TYR 23 Cb 0.21 -1.09 0.02 0.00 0.49 0.00 0.00 39.34 38.96 1x49 n TYR 23 CO 0.00 0.00 0.00 0.07 0.91 0.00 0.00 176.86 177.84 1x49 h ARG 24 N 0.03 0.96 0.00 2.98 0.11 0.50 -0.20 114.38 118.76 1x49 h ARG 24 Ca -0.47 -0.27 0.00 0.00 0.10 0.00 0.00 59.98 59.33 1x49 h ARG 24 Cb 2.02 -0.10 0.00 0.00 1.11 0.00 0.00 29.97 33.00 1x49 h ARG 24 CO 0.02 0.93 0.00 1.96 0.10 0.00 0.00 179.97 182.98 1x49 h GLN 25 N 0.85 0.00 0.03 0.08 4.20 -1.21 0.17 115.11 119.23 1x49 h GLN 25 Ca 0.17 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.81 1x49 h GLN 25 Cb 0.46 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1x49 h GLN 25 CO 0.02 0.00 -0.32 0.52 -0.67 0.00 0.00 178.83 178.37 1x49 h MET 26 N 0.00 0.07 0.03 1.46 2.86 -1.48 -3.39 114.93 114.48 1x49 h MET 26 Ca 0.00 -0.12 -0.13 0.00 -2.06 0.00 0.00 59.70 57.39 1x49 h MET 26 Cb 0.89 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.58 1x49 h MET 26 CO 0.00 1.06 -0.68 0.45 1.06 0.00 0.00 176.91 178.79 1x49 h HIS 27 N -0.84 0.10 0.00 -0.22 3.86 -1.12 -3.50 115.15 113.43 1x49 h HIS 27 Ca -0.07 -0.07 0.00 0.00 -1.16 0.00 0.00 60.37 59.07 1x49 h HIS 27 Cb 1.19 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.65 1x49 h HIS 27 CO 0.24 1.27 0.00 0.41 0.86 0.00 0.00 177.93 180.71 1x49 n GLY 28 N 1.57 0.93 3.87 2.45 0.00 0.50 -5.09 105.19 109.43 1x49 n GLY 28 Ca -0.20 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.56 1x49 n GLY 28 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1x49 s VAL 29 N -0.94 1.83 -0.26 1.61 -7.23 -0.70 -5.04 120.40 109.67 1x49 s VAL 29 Ca 0.00 -1.52 0.00 0.00 -1.81 0.00 0.00 61.98 58.65 1x49 s VAL 29 Cb 0.00 -2.35 0.05 0.00 0.56 0.00 0.00 36.38 34.63 1x49 s VAL 29 CO 0.00 0.00 -0.08 0.00 -0.31 0.00 0.00 175.10 174.71 1x49 s ALA 30 N -2.72 2.64 -0.21 1.32 0.00 -1.26 -4.74 121.76 116.78 1x49 s ALA 30 Ca 0.35 -1.64 -0.11 0.00 0.00 0.00 0.00 51.96 50.56 1x49 s ALA 30 Cb -0.01 -1.67 -0.05 0.00 0.00 0.00 0.00 23.12 21.39 1x49 s ALA 30 CO 0.21 -1.04 0.18 0.42 0.00 0.00 0.00 175.76 175.53 1x49 s ILE 31 N 1.21 5.36 -0.05 0.00 1.01 -1.25 -2.73 121.20 124.76 1x49 s ILE 31 Ca -0.04 0.26 0.03 0.00 0.00 0.00 0.00 60.65 60.89 1x49 s ILE 31 Cb -0.18 -3.52 0.01 0.00 0.01 0.00 0.00 42.46 38.77 1x49 s ILE 31 CO -0.05 0.38 -0.11 -0.89 0.00 0.00 0.00 174.94 174.27 1x49 s THR 32 N 0.77 1.02 -0.42 2.92 2.01 0.07 -4.91 115.64 117.10 1x49 s THR 32 Ca 0.09 -0.46 -0.14 0.00 0.31 0.00 0.00 61.69 61.50 1x49 s THR 32 Cb -0.13 -0.92 0.04 0.00 0.01 0.00 0.00 72.50 71.51 1x49 s THR 32 CO 0.02 0.32 0.30 -0.31 -0.69 0.00 0.00 174.62 174.26 1x49 s TYR 33 N 0.40 3.25 -0.22 4.92 1.51 -1.26 0.23 117.35 126.18 1x49 s TYR 33 Ca -0.08 -0.88 -0.21 0.00 -1.01 0.00 0.00 57.07 54.89 1x49 s TYR 33 Cb -0.12 -2.77 -0.02 0.00 -0.11 0.00 0.00 41.96 38.94 1x49 s TYR 33 CO 0.02 -0.69 0.63 0.21 -1.11 0.00 0.00 175.55 174.61 1x49 s LYS 34 N 1.61 4.18 -0.52 -0.62 2.20 -0.20 -4.97 119.74 121.42 1x49 s LYS 34 Ca 0.04 0.60 -0.27 0.00 -0.36 0.00 0.00 55.97 55.97 1x49 s LYS 34 Cb -0.21 -3.60 0.03 0.00 -1.51 0.00 0.00 37.83 32.54 1x49 s LYS 34 CO 0.07 -0.30 1.10 -2.00 -0.36 0.00 0.00 175.35 173.86 1x49 s GLU 35 N 2.13 3.57 0.81 4.03 -6.30 -1.26 -2.95 118.70 118.73 1x49 s GLU 35 Ca 0.28 0.28 -0.09 0.00 -2.50 0.00 0.00 54.97 52.93 1x49 s GLU 35 Cb -0.16 -3.97 0.13 0.00 0.00 0.00 0.00 34.13 30.13 1x49 s GLU 35 CO 0.10 -1.48 1.14 -0.51 0.02 0.00 0.00 175.26 174.53 1x49 s LEU 36 N 4.45 2.78 0.00 2.70 1.43 -1.11 -5.05 118.68 123.89 1x49 s LEU 36 Ca 0.42 0.25 -0.11 0.00 -1.03 0.00 0.00 54.13 53.66 1x49 s LEU 36 Cb -0.08 -2.59 0.15 0.00 0.03 0.00 0.00 46.19 43.70 1x49 s LEU 36 CO 0.27 -2.11 0.62 -1.20 0.23 0.00 0.00 176.35 174.16 1x49 n SER 37 N -3.26 -1.18 -4.83 2.29 7.64 -1.26 -4.55 113.62 108.46 1x49 n SER 37 Ca 0.12 -0.96 -0.31 0.00 1.01 0.00 0.00 58.87 58.73 1x49 n SER 37 Cb 0.60 -0.54 -0.06 0.00 -1.01 0.00 0.00 64.21 63.20 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1x49 s THR 38 N -2.19 4.90 -0.05 0.44 2.01 -1.26 -3.18 115.64 116.31 1x49 s THR 38 Ca 0.39 -0.54 -0.07 0.00 0.31 0.00 0.00 61.69 61.78 1x49 s THR 38 Cb -0.03 -3.34 0.01 0.00 0.01 0.00 0.00 72.50 69.15 1x49 s THR 38 CO 0.29 0.19 0.17 -0.55 -0.69 0.00 0.00 174.62 174.03 1x49 s SER 39 N -2.27 -0.13 0.00 3.53 0.15 -0.76 -5.01 113.70 109.20 1x49 s SER 39 Ca 0.30 0.21 0.00 0.00 0.70 0.00 0.00 55.95 57.16 1x49 s SER 39 Cb -0.12 0.32 0.00 0.00 -1.71 0.00 0.00 66.02 64.51 1x49 s SER 39 CO 0.22 -0.14 0.00 0.61 1.20 0.00 0.00 173.24 175.13 1x49 n GLY 40 N 2.59 0.71 3.67 9.45 0.00 -1.26 -2.53 105.19 117.82 1x49 n GLY 40 Ca -0.15 -2.09 -0.29 0.00 0.00 0.00 0.00 46.02 43.50 1x49 n GLY 40 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 41 N -1.12 0.34 0.08 1.61 0.04 -1.17 -4.94 135.00 129.83 1x49 s PRO 41 Ca 0.00 0.49 -0.17 0.00 0.04 0.00 0.00 61.00 61.36 1x49 s PRO 41 Cb 0.00 -1.73 -0.10 0.00 0.04 0.00 0.00 34.50 32.71 1x49 s PRO 41 CO 0.00 -2.79 1.40 -1.00 0.04 0.00 0.00 177.00 174.65 1x49 h PRO 42 N -1.93 0.59 0.19 0.56 0.13 -2.02 -3.30 132.00 126.22 1x49 h PRO 42 Ca -0.55 -0.31 -0.01 0.00 -0.87 0.00 0.00 66.00 64.26 1x49 h PRO 42 Cb 1.33 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.48 1x49 h PRO 42 CO 0.58 0.91 -0.09 1.12 -0.23 0.00 0.00 178.00 180.28 1x49 h HIS 43 N 0.30 -0.24 -3.59 1.56 2.07 -2.05 -3.40 115.15 109.80 1x49 h HIS 43 Ca 0.04 -0.01 -0.67 0.00 -2.85 0.00 0.00 60.37 56.88 1x49 h HIS 43 Cb 0.80 0.08 -0.27 0.00 2.57 0.00 0.00 27.41 30.59 1x49 h HIS 43 CO 0.08 -0.03 -0.64 -0.51 -3.07 0.00 0.00 177.93 173.76 1x49 s ASP 44 N -5.10 5.02 -0.29 3.10 1.11 -1.24 -5.08 116.67 114.19 1x49 s ASP 44 Ca -0.15 -0.70 -0.11 0.00 0.18 0.00 0.00 52.55 51.78 1x49 s ASP 44 Cb 0.04 -1.86 -0.03 0.00 1.07 0.00 0.00 42.92 42.14 1x49 s ASP 44 CO 0.63 -0.17 0.18 -0.13 1.18 0.00 0.00 175.17 176.85 1x49 s ARG 45 N 1.48 3.70 -0.27 8.23 1.81 -1.25 -3.04 118.95 129.61 1x49 s ARG 45 Ca 0.03 -0.48 -0.13 0.00 -1.72 0.00 0.00 55.73 53.42 1x49 s ARG 45 Cb -0.17 -3.62 -0.04 0.00 -0.45 0.00 0.00 34.95 30.67 1x49 s ARG 45 CO 0.02 -0.28 0.30 1.03 -0.68 0.00 0.00 175.30 175.69 1x49 s ARG 46 N 1.71 4.00 -0.14 3.54 1.81 -1.05 -4.83 118.95 123.98 1x49 s ARG 46 Ca 0.06 -0.10 -0.21 0.00 -1.72 0.00 0.00 55.73 53.76 1x49 s ARG 46 Cb -0.16 -3.65 -0.03 0.00 -0.45 0.00 0.00 34.95 30.66 1x49 s ARG 46 CO 0.09 -0.22 0.64 -0.06 -0.68 0.00 0.00 175.30 175.07 1x49 s PHE 47 N 1.89 3.46 0.14 -0.53 0.08 -0.91 -1.83 117.98 120.28 1x49 s PHE 47 Ca 0.12 1.04 -0.05 0.00 0.12 0.00 0.00 56.93 58.16 1x49 s PHE 47 Cb -0.16 -2.77 -0.06 0.00 -0.57 0.00 0.00 43.02 39.46 1x49 s PHE 47 CO 0.10 -0.04 0.38 0.99 -0.10 0.00 0.00 175.22 176.54 1x49 s THR 48 N 1.38 5.16 0.21 0.64 2.01 -1.19 -1.11 115.64 122.74 1x49 s THR 48 Ca 0.32 0.03 -0.11 0.00 0.31 0.00 0.00 61.69 62.24 1x49 s THR 48 Cb -0.16 -3.62 -0.01 0.00 0.01 0.00 0.00 72.50 68.71 1x49 s THR 48 CO 0.13 0.03 0.38 -0.36 -0.69 0.00 0.00 174.62 174.11 1x49 s PHE 49 N -1.66 0.44 -0.09 4.92 0.40 -0.17 -2.74 117.98 119.08 1x49 s PHE 49 Ca 0.41 -0.78 -0.30 0.00 -0.60 0.00 0.00 56.93 55.66 1x49 s PHE 49 Cb -0.12 0.04 0.08 0.00 0.51 0.00 0.00 43.02 43.52 1x49 s PHE 49 CO 0.25 -0.86 0.73 1.14 0.70 0.00 0.00 175.22 177.17 1x49 s GLN 50 N -4.01 0.97 0.15 0.44 -2.07 -1.15 -0.20 119.66 113.79 1x49 s GLN 50 Ca 0.22 0.33 0.06 0.00 -1.82 0.00 0.00 55.36 54.16 1x49 s GLN 50 Cb 0.01 0.46 -0.04 0.00 -1.09 0.00 0.00 33.01 32.35 1x49 s GLN 50 CO 0.06 -0.28 0.02 0.08 -1.32 0.00 0.00 175.29 173.84 1x49 s VAL 51 N -0.99 3.90 -0.20 3.63 1.01 -1.26 -1.04 120.40 125.46 1x49 s VAL 51 Ca -0.08 -1.26 -0.01 0.00 0.00 0.00 0.00 61.98 60.62 1x49 s VAL 51 Cb -0.01 -2.93 0.06 0.00 0.00 0.00 0.00 36.38 33.49 1x49 s VAL 51 CO 0.08 -0.05 -0.01 -0.76 0.00 0.00 0.00 175.10 174.36 1x49 s LEU 52 N -2.79 1.64 -0.09 3.92 1.02 0.13 -2.56 118.68 119.96 1x49 s LEU 52 Ca 0.27 -0.87 0.02 0.00 0.02 0.00 0.00 54.13 53.57 1x49 s LEU 52 Cb -0.10 -0.82 -0.02 0.00 0.02 0.00 0.00 46.19 45.27 1x49 s LEU 52 CO 0.19 -0.26 -0.15 -0.63 0.02 0.00 0.00 176.35 175.52 1x49 s ILE 53 N 1.69 2.95 -1.49 -0.59 1.01 -1.10 -0.75 121.20 122.92 1x49 s ILE 53 Ca -0.02 -0.73 -0.09 0.00 0.00 0.00 0.00 60.65 59.81 1x49 s ILE 53 Cb -0.17 -2.19 0.06 0.00 0.01 0.00 0.00 42.46 40.17 1x49 s ILE 53 CO -0.07 0.56 0.77 -0.67 0.00 0.00 0.00 174.94 175.52 1x49 n ASP 54 N 2.98 -2.76 -2.11 3.58 2.03 -1.11 0.13 116.55 119.30 1x49 n ASP 54 Ca -0.18 -0.88 -0.20 0.00 0.52 0.00 0.00 54.79 54.06 1x49 n ASP 54 Cb 0.52 -3.55 -0.03 0.00 -0.72 0.00 0.00 41.12 37.35 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1x49 n GLU 55 N -4.48 -1.55 -4.19 -0.67 1.02 -1.26 -4.98 120.64 104.54 1x49 n GLU 55 Ca -0.11 1.02 -0.34 0.00 -0.02 0.00 0.00 57.16 57.71 1x49 n GLU 55 Cb 0.59 -5.57 -0.08 0.00 -0.02 0.00 0.00 31.44 26.36 1x49 n GLU 55 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1x49 s LYS 56 N -4.71 3.05 -0.41 3.49 2.20 0.12 -5.08 119.74 118.40 1x49 s LYS 56 Ca 0.00 -0.43 -0.15 0.00 -0.36 0.00 0.00 55.97 55.03 1x49 s LYS 56 Cb 0.00 -2.86 0.02 0.00 -1.51 0.00 0.00 37.83 33.48 1x49 s LYS 56 CO 0.00 0.68 0.31 -1.21 -0.36 0.00 0.00 175.35 174.77 1x49 s GLU 57 N -1.33 2.99 0.41 4.03 2.02 -1.26 -2.72 118.70 122.84 1x49 s GLU 57 Ca 0.18 -1.00 -0.05 0.00 0.02 0.00 0.00 54.97 54.12 1x49 s GLU 57 Cb -0.12 -3.98 -0.04 0.00 0.10 0.00 0.00 34.13 30.09 1x49 s GLU 57 CO 0.08 -0.75 0.71 -0.06 0.02 0.00 0.00 175.26 175.26 1x49 s PHE 58 N 1.71 3.52 -0.39 1.61 0.40 -1.06 -5.01 117.98 118.76 1x49 s PHE 58 Ca 0.05 0.76 -0.28 0.00 -0.60 0.00 0.00 56.93 56.86 1x49 s PHE 58 Cb -0.19 -2.23 -0.01 0.00 0.51 0.00 0.00 43.02 41.10 1x49 s PHE 58 CO 0.10 -0.11 1.73 -1.25 0.70 0.00 0.00 175.22 176.39 1x49 s PRO 59 N -4.30 3.28 0.98 0.24 0.04 -1.26 -4.63 135.00 129.34 1x49 s PRO 59 Ca 0.46 1.20 -0.13 0.00 0.04 0.00 0.00 61.00 62.57 1x49 s PRO 59 Cb -0.10 -4.19 0.14 0.00 0.04 0.00 0.00 34.50 30.39 1x49 s PRO 59 CO 0.38 -1.92 0.22 -0.85 0.04 0.00 0.00 177.00 174.87 1x49 n GLU 60 N 8.47 -2.01 -3.58 4.56 0.00 -1.26 -4.85 120.64 121.98 1x49 n GLU 60 Ca 0.21 -0.59 -0.11 0.00 0.00 0.00 0.00 57.16 56.67 1x49 n GLU 60 Cb 0.48 -1.43 -0.03 0.00 0.00 0.00 0.00 31.44 30.45 1x49 n GLU 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1x49 s ALA 61 N -2.07 -1.28 0.16 -1.84 0.00 0.73 -4.87 121.76 112.59 1x49 s ALA 61 Ca 0.35 0.13 -0.01 0.00 0.00 0.00 0.00 51.96 52.43 1x49 s ALA 61 Cb -0.05 0.84 -0.04 0.00 0.00 0.00 0.00 23.12 23.87 1x49 s ALA 61 CO 0.34 -0.79 0.34 0.15 0.00 0.00 0.00 175.76 175.81 1x49 s LYS 62 N -3.81 3.51 -0.25 0.00 1.02 -1.26 -0.99 119.74 117.95 1x49 s LYS 62 Ca 0.04 -0.37 -0.14 0.00 0.02 0.00 0.00 55.97 55.53 1x49 s LYS 62 Cb -0.01 -2.89 0.08 0.00 -0.52 0.00 0.00 37.83 34.49 1x49 s LYS 62 CO -0.08 0.46 0.61 0.20 -0.92 0.00 0.00 175.35 175.62 1x49 s GLY 63 N -2.99 -0.56 0.09 -3.33 0.00 -0.27 -4.70 107.32 95.57 1x49 s GLY 63 Ca 0.38 2.18 -0.18 0.00 0.00 0.00 0.00 44.72 47.09 1x49 s GLY 63 CO 0.28 2.29 1.26 -2.13 0.00 0.00 0.00 173.10 174.80 1x49 n ARG 64 N 4.43 -0.26 -4.03 2.90 0.63 -1.26 -2.14 116.66 116.93 1x49 n ARG 64 Ca -0.20 1.24 -0.32 0.00 -0.92 0.00 0.00 57.85 57.65 1x49 n ARG 64 Cb 0.57 -1.84 -0.06 0.00 0.45 0.00 0.00 32.46 31.58 1x49 n ARG 64 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1x49 s SER 65 N -4.53 5.87 0.19 6.15 0.15 -1.26 -4.26 113.70 116.01 1x49 s SER 65 Ca -0.07 0.18 -0.13 0.00 0.70 0.00 0.00 55.95 56.63 1x49 s SER 65 Cb 0.06 -1.72 0.22 0.00 -1.71 0.00 0.00 66.02 62.88 1x49 s SER 65 CO 0.36 0.25 1.26 0.29 1.20 0.00 0.00 173.24 176.59 1x49 n LYS 66 N 0.94 -0.17 0.50 5.44 4.76 -1.26 -0.51 118.16 127.86 1x49 n LYS 66 Ca -0.11 1.25 -0.20 0.00 -2.87 0.00 0.00 58.31 56.37 1x49 n LYS 66 Cb 0.52 -1.85 -0.10 0.00 -1.84 0.00 0.00 35.03 31.76 1x49 n LYS 66 CO 0.00 0.00 0.00 0.37 -1.37 0.00 0.00 177.40 176.40 1x49 h GLN 67 N 0.00 -1.23 -1.16 1.97 5.75 -1.94 -2.61 115.11 115.89 1x49 h GLN 67 Ca 0.30 0.08 0.42 0.00 -0.15 0.00 0.00 58.65 59.31 1x49 h GLN 67 Cb 0.50 0.28 -0.16 0.00 1.07 0.00 0.00 27.48 29.17 1x49 h GLN 67 CO -0.81 -0.82 0.69 1.49 -2.65 0.00 0.00 178.83 176.73 1x49 h GLU 68 N -1.28 0.06 -0.24 1.69 4.81 -1.14 0.73 114.58 119.21 1x49 h GLU 68 Ca -0.13 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.10 1x49 h GLU 68 Cb 0.99 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.34 1x49 h GLU 68 CO 0.20 0.04 0.14 0.00 -0.73 0.00 0.00 179.01 178.67 1x49 h ALA 69 N 1.81 0.31 -0.79 2.92 0.00 -0.75 -2.50 119.26 120.26 1x49 h ALA 69 Ca 0.84 -0.04 0.11 0.00 0.00 0.00 0.00 54.91 55.82 1x49 h ALA 69 Cb 2.38 -0.10 -0.08 0.00 0.00 0.00 0.00 17.79 20.00 1x49 h ALA 69 CO -0.61 -0.19 0.41 0.00 0.00 0.00 0.00 179.25 178.86 1x49 h ARG 70 N 0.30 0.63 -0.82 0.00 3.08 0.61 -0.77 114.38 117.40 1x49 h ARG 70 Ca 0.09 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.09 1x49 h ARG 70 Cb 0.02 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 29.89 1x49 h ARG 70 CO -0.02 0.41 0.48 -0.97 -1.07 0.00 0.00 179.97 178.80 1x49 h ASN 71 N 0.64 1.00 0.37 7.04 -1.24 -1.20 -2.74 115.58 119.46 1x49 h ASN 71 Ca 0.40 -0.08 -0.02 0.00 0.71 0.00 0.00 56.30 57.32 1x49 h ASN 71 Cb 0.48 -0.25 0.00 0.00 0.73 0.00 0.00 38.32 39.28 1x49 h ASN 71 CO -0.30 0.79 -0.18 0.00 -1.29 0.00 0.00 177.43 176.45 1x49 h ALA 72 N 1.25 -0.98 -0.94 1.57 0.00 -0.75 -2.54 119.26 116.87 1x49 h ALA 72 Ca 0.29 -0.11 0.36 0.00 0.00 0.00 0.00 54.91 55.45 1x49 h ALA 72 Cb -0.01 0.19 -0.17 0.00 0.00 0.00 0.00 17.79 17.80 1x49 h ALA 72 CO -0.05 -0.94 0.38 0.00 0.00 0.00 0.00 179.25 178.63 1x49 n ALA 73 N -2.30 0.84 -0.20 0.00 0.00 -0.60 0.22 120.51 118.47 1x49 n ALA 73 Ca -0.06 0.97 -0.05 0.00 0.00 0.00 0.00 53.44 54.30 1x49 n ALA 73 Cb 0.20 -0.90 0.12 0.00 0.00 0.00 0.00 19.45 18.86 1x49 n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x49 h ALA 74 N 1.88 1.07 -0.52 0.00 0.00 -1.40 -2.88 119.26 117.42 1x49 h ALA 74 Ca 0.74 -0.23 0.10 0.00 0.00 0.00 0.00 54.91 55.52 1x49 h ALA 74 Cb 1.86 -0.25 -0.10 0.00 0.00 0.00 0.00 17.79 19.30 1x49 h ALA 74 CO -0.77 0.61 -0.13 -0.22 0.00 0.00 0.00 179.25 178.74 1x49 h LYS 75 N 0.95 -0.01 -0.48 0.00 3.64 0.32 0.35 116.57 121.34 1x49 h LYS 75 Ca 0.20 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.52 1x49 h LYS 75 Cb 0.34 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.14 1x49 h LYS 75 CO 0.00 -0.00 0.04 -0.07 -2.27 0.00 0.00 179.45 177.15 1x49 h LEU 76 N -0.01 0.72 0.37 5.20 3.38 -1.43 -2.46 115.31 121.08 1x49 h LEU 76 Ca 0.25 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 1x49 h LEU 76 Cb 0.38 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1x49 h LEU 76 CO -0.53 0.77 -0.18 0.00 0.09 0.00 0.00 178.44 178.59 1x49 h ALA 77 N 1.32 -0.80 -1.03 1.53 0.00 -0.74 -2.85 119.26 116.69 1x49 h ALA 77 Ca 0.15 -0.11 0.32 0.00 0.00 0.00 0.00 54.91 55.28 1x49 h ALA 77 Cb 0.38 0.19 -0.14 0.00 0.00 0.00 0.00 17.79 18.22 1x49 h ALA 77 CO 0.01 -0.76 0.60 0.28 0.00 0.00 0.00 179.25 179.38 1x49 h VAL 78 N -0.67 0.31 -0.25 0.00 2.07 -0.47 0.30 116.25 117.54 1x49 h VAL 78 Ca -0.05 -0.11 0.02 0.00 0.82 0.00 0.00 66.70 67.38 1x49 h VAL 78 Cb 0.38 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.08 1x49 h VAL 78 CO 0.08 0.06 0.10 0.44 0.02 0.00 0.00 177.57 178.27 1x49 h ASP 79 N 0.32 0.13 0.41 0.57 3.32 -1.43 -1.92 116.42 117.83 1x49 h ASP 79 Ca 0.73 0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.78 1x49 h ASP 79 Cb 1.71 -0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.26 1x49 h ASP 79 CO -0.57 0.11 -0.20 0.40 -1.72 0.00 0.00 179.24 177.27 1x49 h ILE 80 N 0.22 0.59 -0.69 0.35 2.04 -0.20 -3.14 117.51 116.68 1x49 h ILE 80 Ca 0.11 -0.26 0.13 0.00 1.00 0.00 0.00 64.86 65.84 1x49 h ILE 80 Cb 0.06 0.72 -0.13 0.00 -0.74 0.00 0.00 36.82 36.73 1x49 h ILE 80 CO -0.09 0.05 -0.25 -0.07 0.00 0.00 0.00 178.15 177.79 1x49 h LEU 81 N -0.70 -0.88 -1.32 1.44 3.38 -1.20 0.49 115.31 116.52 1x49 h LEU 81 Ca -0.06 0.23 0.45 0.00 0.09 0.00 0.00 57.88 58.59 1x49 h LEU 81 Cb 0.50 0.51 -0.12 0.00 0.09 0.00 0.00 40.66 41.64 1x49 h LEU 81 CO 0.09 -0.27 0.86 -0.67 0.09 0.00 0.00 178.44 178.54 1x49 n ASP 82 N -5.47 0.18 -0.09 -0.43 2.03 -0.73 0.94 116.55 112.98 1x49 n ASP 82 Ca 0.08 1.24 -0.08 0.00 0.52 0.00 0.00 54.79 56.55 1x49 n ASP 82 Cb 0.37 -0.61 -0.15 0.00 -0.72 0.00 0.00 41.12 40.01 1x49 n ASP 82 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1x49 n ASN 83 N -4.47 0.39 -3.73 1.67 2.85 0.11 -5.00 115.26 107.08 1x49 n ASN 83 Ca 0.37 0.00 -0.28 0.00 -0.11 0.00 0.00 54.58 54.56 1x49 n ASN 83 Cb 1.48 1.03 0.03 0.00 1.24 0.00 0.00 39.78 43.56 1x49 n ASN 83 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1x49 n GLU 84 N -2.66 -5.56 -3.47 1.20 -0.58 0.27 -1.34 120.64 108.50 1x49 n GLU 84 Ca -0.28 0.64 -0.21 0.00 -0.42 0.00 0.00 57.16 56.89 1x49 n GLU 84 Cb 1.07 -5.54 -0.03 0.00 -0.57 0.00 0.00 31.44 26.36 1x49 n GLU 84 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1x49 n ASN 85 N -2.76 -1.75 -4.10 1.62 5.15 -1.26 -0.53 115.26 111.63 1x49 n ASN 85 Ca 0.02 -0.36 -0.34 0.00 -0.60 0.00 0.00 54.58 53.31 1x49 n ASN 85 Cb 0.54 -1.56 -0.07 0.00 -0.53 0.00 0.00 39.78 38.15 1x49 n ASN 85 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 1x49 n LYS 86 N -3.32 -0.81 -1.31 1.20 4.81 -0.45 -4.87 118.16 113.40 1x49 n LYS 86 Ca 0.05 0.11 -0.29 0.00 -0.87 0.00 0.00 58.31 57.30 1x49 n LYS 86 Cb 0.49 -3.75 0.18 0.00 0.02 0.00 0.00 35.03 31.97 1x49 n LYS 86 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 1x49 s VAL 87 N -3.31 1.91 -0.15 3.15 -7.23 0.31 -4.87 120.40 110.21 1x49 s VAL 87 Ca 0.50 0.00 -0.41 0.00 -1.81 0.00 0.00 61.98 60.26 1x49 s VAL 87 Cb -0.29 -2.61 -0.20 0.00 0.56 0.00 0.00 36.38 33.85 1x49 s VAL 87 CO 0.88 0.00 1.20 -0.90 -0.31 0.00 0.00 175.10 175.97 1x49 n ASP 88 N -4.17 0.36 -0.06 4.85 5.75 -1.26 -4.88 116.55 117.13 1x49 n ASP 88 Ca 0.08 1.14 -0.09 0.00 -0.01 0.00 0.00 54.79 55.91 1x49 n ASP 88 Cb 0.59 -0.89 -0.08 0.00 -1.03 0.00 0.00 41.12 39.71 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1x49 s HIS 90 N -1.99 3.58 1.04 0.00 0.00 -1.26 -5.04 115.29 111.63 1x49 s HIS 90 Ca -0.12 1.47 -0.14 0.00 -3.00 0.00 0.00 55.06 53.26 1x49 s HIS 90 Cb -0.02 -2.69 0.13 0.00 -4.00 0.00 0.00 32.58 26.00 1x49 s HIS 90 CO 0.44 0.23 0.53 0.25 -1.00 0.00 0.00 174.74 175.18 1x49 n THR 91 N 0.38 0.00 -3.71 -5.38 -2.24 -1.26 -5.05 114.28 97.03 1x49 n THR 91 Ca 0.00 -0.24 -0.14 0.00 -2.27 0.00 0.00 64.05 61.40 1x49 n THR 91 Cb 0.51 -0.75 -0.09 0.00 -2.10 0.00 0.00 70.33 67.90 1x49 n THR 91 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1x49 s SER 92 N -2.14 -0.40 0.00 3.42 1.04 -1.26 -5.06 113.70 109.30 1x49 s SER 92 Ca 0.61 0.58 0.00 0.00 0.48 0.00 0.00 55.95 57.62 1x49 s SER 92 Cb -0.19 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1x49 s SER 92 CO 0.65 -0.33 0.00 0.61 0.98 0.00 0.00 173.24 175.15 1x49 n GLY 93 N 2.00 0.53 3.77 7.32 0.00 -1.26 -5.08 105.19 112.47 1x49 n GLY 93 Ca -0.17 -0.67 -0.39 0.00 0.00 0.00 0.00 46.02 44.79 1x49 n GLY 93 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 94 N -0.80 4.12 -0.23 1.61 0.04 -1.26 -5.00 135.00 133.48 1x49 s PRO 94 Ca 0.00 1.92 -0.23 0.00 0.04 0.00 0.00 61.00 62.73 1x49 s PRO 94 Cb 0.00 -2.77 -0.01 0.00 0.04 0.00 0.00 34.50 31.76 1x49 s PRO 94 CO 0.00 -0.28 0.74 0.45 0.04 0.00 0.00 177.00 177.94 1x49 s SER 95 N -0.99 6.75 -0.23 6.66 0.15 -1.26 -5.02 113.70 119.75 1x49 s SER 95 Ca 0.55 0.92 -0.04 0.00 0.70 0.00 0.00 55.95 58.08 1x49 s SER 95 Cb -0.33 -2.39 0.09 0.00 -1.71 0.00 0.00 66.02 61.68 1x49 s SER 95 CO 0.42 -0.42 0.14 -0.55 1.20 0.00 0.00 173.24 174.03 1x49 s SER 96 N 1.33 2.61 0.00 5.45 0.15 -1.26 -5.34 113.70 116.65 1x49 s SER 96 Ca 0.32 -0.83 0.00 0.00 0.70 0.00 0.00 55.95 56.14 1x49 s SER 96 Cb -0.16 -0.14 0.00 0.00 -1.71 0.00 0.00 66.02 64.02 1x49 s SER 96 CO 0.09 -0.38 0.00 0.61 1.20 0.00 0.00 173.24 174.75