#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 6.85 -0.40 1.61 0.15 -1.26 -4.98 113.70 115.67 1x49 s SER 2 Ca 0.00 2.51 -0.22 0.00 0.70 0.00 0.00 55.95 58.94 1x49 s SER 2 Cb 0.00 -2.62 0.01 0.00 -1.71 0.00 0.00 66.02 61.70 1x49 s SER 2 CO 0.00 -0.53 0.72 -0.55 1.20 0.00 0.00 173.24 174.07 1x49 s SER 3 N 0.08 6.43 0.00 5.45 0.15 -1.26 -5.02 113.70 119.53 1x49 s SER 3 Ca 0.55 0.03 0.00 0.00 0.70 0.00 0.00 55.95 57.22 1x49 s SER 3 Cb -0.38 -2.36 0.00 0.00 -1.71 0.00 0.00 66.02 61.57 1x49 s SER 3 CO 0.43 -0.76 0.00 0.61 1.20 0.00 0.00 173.24 174.72 1x49 n GLY 4 N 4.80 0.74 3.75 9.45 0.00 -1.26 -4.86 105.19 117.81 1x49 n GLY 4 Ca 0.01 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 1x49 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x49 n SER 5 N 0.00 -4.00 -0.11 1.61 7.64 -1.26 -4.92 113.62 112.59 1x49 n SER 5 Ca 0.00 -0.72 -0.20 0.00 1.01 0.00 0.00 58.87 58.96 1x49 n SER 5 Cb 0.00 -4.30 -0.08 0.00 -1.01 0.00 0.00 64.21 58.82 1x49 n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1x49 n SER 6 N -2.96 1.90 0.00 6.43 7.64 -1.26 -5.12 113.62 120.25 1x49 n SER 6 Ca -0.08 0.41 0.00 0.00 1.01 0.00 0.00 58.87 60.21 1x49 n SER 6 Cb 0.58 -0.87 0.00 0.00 -1.01 0.00 0.00 64.21 62.92 1x49 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x49 n GLY 7 N 1.40 -2.56 3.72 0.23 0.00 -1.26 -5.04 105.19 101.68 1x49 n GLY 7 Ca -0.33 -1.28 -0.25 0.00 0.00 0.00 0.00 46.02 44.16 1x49 n GLY 7 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1x49 s MET 8 N -4.72 2.58 0.00 1.61 0.00 -1.26 -5.03 119.30 112.48 1x49 s MET 8 Ca 0.00 -1.13 0.00 0.00 0.00 0.00 0.00 55.69 54.56 1x49 s MET 8 Cb 0.00 -2.41 0.00 0.00 0.00 0.00 0.00 34.83 32.42 1x49 s MET 8 CO 0.00 0.43 0.00 0.00 0.00 0.00 0.00 175.02 175.45 1x49 n ALA 9 N -0.59 2.44 0.00 3.16 0.00 -1.26 -5.00 120.51 119.26 1x49 n ALA 9 Ca -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.33 1x49 n ALA 9 Cb 0.57 0.20 -0.01 0.00 0.00 0.00 0.00 19.45 20.21 1x49 n ALA 9 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1x49 n SER 10 N -2.25 1.10 -2.69 0.00 7.64 -1.26 -4.96 113.62 111.19 1x49 n SER 10 Ca 0.00 0.16 -0.10 0.00 1.01 0.00 0.00 58.87 59.94 1x49 n SER 10 Cb 0.20 -0.41 -0.02 0.00 -1.01 0.00 0.00 64.21 62.97 1x49 n SER 10 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1x49 n ASP 11 N -3.54 -1.03 -4.75 6.43 9.92 -1.26 -4.79 116.55 117.52 1x49 n ASP 11 Ca -0.04 0.01 -0.41 0.00 -0.53 0.00 0.00 54.79 53.82 1x49 n ASP 11 Cb 0.14 -0.97 -0.02 0.00 -0.64 0.00 0.00 41.12 39.62 1x49 n ASP 11 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 1x49 s THR 12 N -2.01 2.61 -1.73 -3.53 2.01 -1.26 -4.88 115.64 106.86 1x49 s THR 12 Ca 0.20 0.54 0.15 0.00 0.31 0.00 0.00 61.69 62.89 1x49 s THR 12 Cb -0.11 -3.34 0.35 0.00 0.01 0.00 0.00 72.50 69.40 1x49 s THR 12 CO 0.24 0.10 1.37 -0.81 -0.69 0.00 0.00 174.62 174.83 1x49 n PRO 13 N 1.82 0.35 0.00 4.92 -0.04 -1.26 -4.48 135.00 136.31 1x49 n PRO 13 Ca 0.05 0.07 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 1x49 n PRO 13 Cb 0.40 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.36 1x49 n PRO 13 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x49 n GLY 14 N -0.03 -1.69 0.10 0.55 0.00 -1.26 -4.90 105.19 97.96 1x49 n GLY 14 Ca 0.09 0.78 -0.21 0.00 0.00 0.00 0.00 46.02 46.69 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 0.00 0.00 0.08 1.61 3.57 -1.98 -3.35 116.94 116.87 1x49 h PHE 15 Ca 0.00 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 1x49 h PHE 15 Cb 0.00 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.74 1x49 h PHE 15 CO 0.00 1.41 -0.04 1.88 -2.23 0.00 0.00 178.31 179.33 1x49 h TYR 16 N -1.00 -0.10 -1.19 0.41 0.05 -1.95 -2.33 116.97 110.86 1x49 h TYR 16 Ca -0.33 -0.00 0.34 0.00 0.05 0.00 0.00 58.73 58.79 1x49 h TYR 16 Cb 1.26 0.03 -0.08 0.00 1.01 0.00 0.00 36.73 38.95 1x49 h TYR 16 CO 0.08 0.11 0.81 0.52 -1.05 0.00 0.00 178.16 178.63 1x49 h MET 17 N -0.29 0.17 0.06 4.88 2.86 -1.85 0.72 114.93 121.48 1x49 h MET 17 Ca -0.01 -0.01 -0.24 0.00 -2.06 0.00 0.00 59.70 57.38 1x49 h MET 17 Cb 0.25 -0.04 -0.00 0.00 0.06 0.00 0.00 31.60 31.87 1x49 h MET 17 CO 0.02 0.11 -1.07 -0.44 1.06 0.00 0.00 176.91 176.59 1x49 h ASP 18 N 0.18 0.39 0.06 1.22 5.19 -1.61 -3.19 116.42 118.66 1x49 h ASP 18 Ca 0.64 -0.37 -0.06 0.00 -0.62 0.00 0.00 57.03 56.62 1x49 h ASP 18 Cb 2.09 -0.12 -0.01 0.00 0.18 0.00 0.00 39.33 41.47 1x49 h ASP 18 CO -0.20 1.23 -0.19 0.11 -3.12 0.00 0.00 179.24 177.06 1x49 h LYS 19 N 0.12 0.26 0.42 3.56 1.57 0.94 -2.62 116.57 120.82 1x49 h LYS 19 Ca -0.09 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.59 1x49 h LYS 19 Cb 1.75 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 34.04 1x49 h LYS 19 CO 0.17 0.45 -0.20 -0.07 -0.57 0.00 0.00 179.45 179.23 1x49 h LEU 20 N 0.24 -0.48 -1.78 2.94 3.38 -1.26 -2.20 115.31 116.16 1x49 h LEU 20 Ca 0.04 0.02 0.16 0.00 0.09 0.00 0.00 57.88 58.19 1x49 h LEU 20 Cb 0.48 0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 1x49 h LEU 20 CO 0.03 -0.22 0.62 0.78 0.09 0.00 0.00 178.44 179.75 1x49 h ASN 21 N -0.81 0.00 0.96 -0.43 2.35 -1.58 0.93 115.58 117.00 1x49 h ASN 21 Ca -0.06 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.51 1x49 h ASN 21 Cb 0.43 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.77 1x49 h ASN 21 CO 0.09 0.00 -0.89 0.11 -1.65 0.00 0.00 177.43 175.09 1x49 h LYS 22 N 0.00 0.00 0.00 0.81 1.57 -1.37 -3.09 116.57 114.50 1x49 h LYS 22 Ca 0.27 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.87 1x49 h LYS 22 Cb 1.51 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.79 1x49 h LYS 22 CO -0.00 0.89 -1.33 -0.92 -0.57 0.00 0.00 179.45 177.52 1x49 h TYR 23 N 0.00 0.00 -0.44 -1.35 5.03 0.14 -3.14 116.97 117.21 1x49 h TYR 23 Ca -0.01 0.00 -0.14 0.00 2.58 0.00 0.00 58.73 61.16 1x49 h TYR 23 Cb 1.61 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 39.88 1x49 h TYR 23 CO 0.00 0.63 -0.27 0.07 -1.32 0.00 0.00 178.16 177.27 1x49 h ARG 24 N 0.00 0.96 0.00 1.82 0.11 -0.66 -1.68 114.38 114.94 1x49 h ARG 24 Ca -0.15 -0.44 -0.03 0.00 0.10 0.00 0.00 59.98 59.46 1x49 h ARG 24 Cb 1.61 -0.02 -0.00 0.00 1.11 0.00 0.00 29.97 32.68 1x49 h ARG 24 CO 0.05 1.11 -0.14 -0.56 0.10 0.00 0.00 179.97 180.54 1x49 h GLN 25 N 0.80 0.00 0.04 0.08 3.07 -1.68 0.23 115.11 117.65 1x49 h GLN 25 Ca 0.09 0.00 -0.19 0.00 0.09 0.00 0.00 58.65 58.65 1x49 h GLN 25 Cb 0.85 0.00 0.02 0.00 0.08 0.00 0.00 27.48 28.43 1x49 h GLN 25 CO 0.08 0.13 -0.75 0.52 0.09 0.00 0.00 178.83 178.89 1x49 h MET 26 N 0.00 0.44 0.03 0.06 2.86 -1.46 -3.38 114.93 113.48 1x49 h MET 26 Ca -0.00 -0.53 -0.28 0.00 -2.06 0.00 0.00 59.70 56.83 1x49 h MET 26 Cb 1.10 0.16 -0.03 0.00 0.06 0.00 0.00 31.60 32.89 1x49 h MET 26 CO 0.02 1.18 -1.54 0.72 1.06 0.00 0.00 176.91 178.34 1x49 n HIS 27 N -4.12 1.01 0.00 -0.22 8.25 -0.65 -5.03 115.22 114.46 1x49 n HIS 27 Ca -0.11 0.36 0.00 0.00 -0.26 0.00 0.00 57.72 57.71 1x49 n HIS 27 Cb 0.76 -1.11 0.00 0.00 1.12 0.00 0.00 29.99 30.75 1x49 n HIS 27 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1x49 n GLY 28 N 1.58 1.10 3.97 -1.41 0.00 0.70 -5.09 105.19 106.04 1x49 n GLY 28 Ca -0.34 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.48 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 -2.00 2.33 -0.28 1.61 -7.23 -0.57 -5.03 120.40 109.23 1x49 s VAL 29 Ca 0.00 -1.17 -0.01 0.00 -1.81 0.00 0.00 61.98 58.99 1x49 s VAL 29 Cb 0.00 -2.50 0.05 0.00 0.56 0.00 0.00 36.38 34.48 1x49 s VAL 29 CO 0.00 0.00 -0.03 0.00 -0.31 0.00 0.00 175.10 174.76 1x49 s ALA 30 N -2.58 2.76 -0.21 1.32 0.00 -1.26 -4.72 121.76 117.07 1x49 s ALA 30 Ca 0.52 -1.69 -0.11 0.00 0.00 0.00 0.00 51.96 50.67 1x49 s ALA 30 Cb -0.05 -1.85 -0.05 0.00 0.00 0.00 0.00 23.12 21.17 1x49 s ALA 30 CO 0.32 -1.16 0.18 0.42 0.00 0.00 0.00 175.76 175.51 1x49 s ILE 31 N 1.25 5.37 -0.04 0.00 1.01 -1.25 -3.16 121.20 124.38 1x49 s ILE 31 Ca -0.05 0.27 0.02 0.00 0.00 0.00 0.00 60.65 60.90 1x49 s ILE 31 Cb -0.19 -3.52 0.01 0.00 0.01 0.00 0.00 42.46 38.77 1x49 s ILE 31 CO -0.02 0.39 -0.10 -0.89 0.00 0.00 0.00 174.94 174.32 1x49 s THR 32 N 0.67 0.87 -0.46 2.92 2.01 -0.32 -4.93 115.64 116.40 1x49 s THR 32 Ca 0.10 -0.39 -0.13 0.00 0.31 0.00 0.00 61.69 61.58 1x49 s THR 32 Cb -0.12 -0.79 0.09 0.00 0.01 0.00 0.00 72.50 71.69 1x49 s THR 32 CO 0.02 0.28 0.36 -0.31 -0.69 0.00 0.00 174.62 174.27 1x49 s TYR 33 N 0.33 3.30 0.11 4.92 1.51 -1.26 0.02 117.35 126.28 1x49 s TYR 33 Ca -0.06 -1.28 -0.23 0.00 -1.01 0.00 0.00 57.07 54.49 1x49 s TYR 33 Cb -0.11 -3.22 -0.07 0.00 -0.11 0.00 0.00 41.96 38.45 1x49 s TYR 33 CO 0.01 -0.87 0.68 0.21 -1.11 0.00 0.00 175.55 174.48 1x49 s LYS 34 N 1.53 4.40 -0.21 -0.62 2.20 -0.33 -4.94 119.74 121.77 1x49 s LYS 34 Ca 0.04 0.96 -0.13 0.00 -0.36 0.00 0.00 55.97 56.48 1x49 s LYS 34 Cb -0.25 -3.27 -0.05 0.00 -1.51 0.00 0.00 37.83 32.76 1x49 s LYS 34 CO 0.04 0.56 0.26 -2.00 -0.36 0.00 0.00 175.35 173.85 1x49 s GLU 35 N -0.98 4.14 0.50 4.03 2.12 -1.26 -2.43 118.70 124.81 1x49 s GLU 35 Ca 0.33 -0.05 0.08 0.00 0.36 0.00 0.00 54.97 55.70 1x49 s GLU 35 Cb -0.21 -3.51 0.04 0.00 0.26 0.00 0.00 34.13 30.70 1x49 s GLU 35 CO 0.23 0.07 0.59 -0.51 -0.54 0.00 0.00 175.26 175.09 1x49 s LEU 36 N 1.02 3.25 0.00 2.70 1.43 -1.02 -5.04 118.68 121.02 1x49 s LEU 36 Ca 0.13 -0.77 -0.15 0.00 -1.03 0.00 0.00 54.13 52.30 1x49 s LEU 36 Cb -0.14 -1.93 0.23 0.00 0.03 0.00 0.00 46.19 44.38 1x49 s LEU 36 CO 0.05 -1.01 0.78 -0.24 0.23 0.00 0.00 176.35 176.16 1x49 n SER 37 N -1.92 -1.92 -4.47 2.29 2.88 -1.26 -4.48 113.62 104.73 1x49 n SER 37 Ca 0.08 -0.96 -0.38 0.00 -1.33 0.00 0.00 58.87 56.28 1x49 n SER 37 Cb 0.61 -0.73 -0.12 0.00 -0.75 0.00 0.00 64.21 63.23 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 1x49 s THR 38 N -2.39 4.73 -0.25 2.46 2.01 -1.26 -3.48 115.64 117.45 1x49 s THR 38 Ca 0.51 -0.29 -0.06 0.00 0.31 0.00 0.00 61.69 62.17 1x49 s THR 38 Cb -0.05 -3.37 -0.01 0.00 0.01 0.00 0.00 72.50 69.08 1x49 s THR 38 CO 0.40 0.12 0.04 -0.44 -0.69 0.00 0.00 174.62 174.04 1x49 s SER 39 N 1.65 4.86 0.00 3.53 0.01 -1.10 -4.90 113.70 117.75 1x49 s SER 39 Ca 0.05 -0.41 0.00 0.00 1.31 0.00 0.00 55.95 56.90 1x49 s SER 39 Cb -0.17 -1.85 0.00 0.00 0.21 0.00 0.00 66.02 64.21 1x49 s SER 39 CO 0.07 -0.07 0.00 0.61 0.41 0.00 0.00 173.24 174.25 1x49 n GLY 40 N 4.87 -1.24 3.68 3.44 0.00 -1.26 -4.06 105.19 110.62 1x49 n GLY 40 Ca -0.16 -1.38 -0.29 0.00 0.00 0.00 0.00 46.02 44.19 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 -1.95 0.46 0.09 1.61 0.04 -1.14 -4.95 135.00 129.15 1x49 s PRO 41 Ca 0.00 0.54 -0.16 0.00 0.04 0.00 0.00 61.00 61.42 1x49 s PRO 41 Cb 0.00 -1.74 -0.10 0.00 0.04 0.00 0.00 34.50 32.70 1x49 s PRO 41 CO 0.00 -2.71 1.41 -1.00 0.04 0.00 0.00 177.00 174.73 1x49 h PRO 42 N -1.88 0.63 -0.10 0.56 0.13 -2.02 -3.28 132.00 126.04 1x49 h PRO 42 Ca -0.54 -0.33 -0.02 0.00 -0.87 0.00 0.00 66.00 64.24 1x49 h PRO 42 Cb 1.33 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.46 1x49 h PRO 42 CO 0.57 0.93 0.00 1.12 -0.23 0.00 0.00 178.00 180.39 1x49 h HIS 43 N 0.35 0.20 -3.59 1.56 2.07 -2.06 -3.41 115.15 110.27 1x49 h HIS 43 Ca 0.04 -0.03 -0.67 0.00 -2.85 0.00 0.00 60.37 56.85 1x49 h HIS 43 Cb 0.81 -0.05 -0.27 0.00 2.57 0.00 0.00 27.41 30.48 1x49 h HIS 43 CO 0.07 0.43 -0.64 0.34 -3.07 0.00 0.00 177.93 175.07 1x49 s ASP 44 N -5.69 5.02 -0.23 3.10 -1.08 -1.24 -5.08 116.67 111.47 1x49 s ASP 44 Ca -0.14 -0.68 -0.09 0.00 -0.52 0.00 0.00 52.55 51.12 1x49 s ASP 44 Cb 0.05 -1.86 -0.04 0.00 -1.46 0.00 0.00 42.92 39.61 1x49 s ASP 44 CO 0.70 -0.17 0.11 -0.13 0.52 0.00 0.00 175.17 176.20 1x49 s ARG 45 N 1.49 3.90 -0.23 4.34 1.81 -1.26 -2.90 118.95 126.11 1x49 s ARG 45 Ca 0.03 -0.36 -0.08 0.00 -1.72 0.00 0.00 55.73 53.60 1x49 s ARG 45 Cb -0.17 -3.40 -0.04 0.00 -0.45 0.00 0.00 34.95 30.90 1x49 s ARG 45 CO 0.02 0.02 0.09 1.03 -0.68 0.00 0.00 175.30 175.77 1x49 s ARG 46 N 1.12 3.82 -0.27 3.54 1.81 -1.26 -4.96 118.95 122.75 1x49 s ARG 46 Ca 0.06 -0.40 -0.21 0.00 -1.72 0.00 0.00 55.73 53.45 1x49 s ARG 46 Cb -0.14 -3.34 -0.01 0.00 -0.45 0.00 0.00 34.95 31.00 1x49 s ARG 46 CO 0.04 -0.02 0.68 -0.06 -0.68 0.00 0.00 175.30 175.26 1x49 s PHE 47 N 1.18 3.26 0.10 -0.53 0.08 -1.21 -2.70 117.98 118.16 1x49 s PHE 47 Ca 0.05 0.82 -0.10 0.00 0.12 0.00 0.00 56.93 57.83 1x49 s PHE 47 Cb -0.14 -2.95 -0.06 0.00 -0.57 0.00 0.00 43.02 39.30 1x49 s PHE 47 CO 0.04 -0.39 0.42 0.99 -0.10 0.00 0.00 175.22 176.18 1x49 s THR 48 N 2.63 5.07 0.15 0.64 2.01 -1.23 -2.41 115.64 122.50 1x49 s THR 48 Ca 0.28 0.44 -0.05 0.00 0.31 0.00 0.00 61.69 62.67 1x49 s THR 48 Cb -0.15 -3.65 -0.02 0.00 0.01 0.00 0.00 72.50 68.69 1x49 s THR 48 CO 0.09 0.23 0.18 -0.36 -0.69 0.00 0.00 174.62 174.08 1x49 s PHE 49 N -1.46 0.63 0.09 4.92 0.40 -0.32 -2.42 117.98 119.81 1x49 s PHE 49 Ca 0.35 -0.99 -0.20 0.00 -0.60 0.00 0.00 56.93 55.50 1x49 s PHE 49 Cb -0.14 -0.25 0.05 0.00 0.51 0.00 0.00 43.02 43.19 1x49 s PHE 49 CO 0.19 -0.64 0.47 1.14 0.70 0.00 0.00 175.22 177.09 1x49 s GLN 50 N -4.01 1.05 0.18 0.44 -2.07 -1.02 0.05 119.66 114.28 1x49 s GLN 50 Ca 0.21 -0.44 0.10 0.00 -1.82 0.00 0.00 55.36 53.40 1x49 s GLN 50 Cb 0.05 0.47 -0.04 0.00 -1.09 0.00 0.00 33.01 32.40 1x49 s GLN 50 CO 0.01 -0.40 -0.14 0.08 -1.32 0.00 0.00 175.29 173.53 1x49 s VAL 51 N -3.05 2.95 -0.15 3.63 1.01 -1.26 -1.18 120.40 122.35 1x49 s VAL 51 Ca -0.02 -1.74 -0.01 0.00 0.00 0.00 0.00 61.98 60.21 1x49 s VAL 51 Cb 0.00 -2.45 0.04 0.00 0.00 0.00 0.00 36.38 33.98 1x49 s VAL 51 CO -0.07 -0.10 -0.03 -0.76 0.00 0.00 0.00 175.10 174.15 1x49 s LEU 52 N -2.74 1.32 -0.14 3.92 1.02 0.10 -2.36 118.68 119.79 1x49 s LEU 52 Ca 0.23 -0.56 0.02 0.00 0.02 0.00 0.00 54.13 53.84 1x49 s LEU 52 Cb -0.09 -0.76 0.01 0.00 0.02 0.00 0.00 46.19 45.38 1x49 s LEU 52 CO 0.13 -0.21 -0.21 -0.63 0.02 0.00 0.00 176.35 175.46 1x49 s ILE 53 N 1.74 2.00 -1.32 -0.59 1.01 -1.06 -1.18 121.20 121.81 1x49 s ILE 53 Ca 0.01 -0.94 -0.07 0.00 0.00 0.00 0.00 60.65 59.65 1x49 s ILE 53 Cb -0.15 -1.78 0.01 0.00 0.01 0.00 0.00 42.46 40.55 1x49 s ILE 53 CO -0.07 0.54 1.14 -0.67 0.00 0.00 0.00 174.94 175.88 1x49 n ASP 54 N 4.14 -5.55 -1.62 3.58 -0.08 -1.19 -1.39 116.55 114.43 1x49 n ASP 54 Ca -0.20 -0.55 -0.17 0.00 -1.51 0.00 0.00 54.79 52.36 1x49 n ASP 54 Cb 0.51 -5.02 -0.04 0.00 2.34 0.00 0.00 41.12 38.92 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1x49 n GLU 55 N -4.81 -1.27 -4.16 -0.67 1.02 -1.26 -4.98 120.64 104.50 1x49 n GLU 55 Ca -0.05 0.97 -0.35 0.00 -0.02 0.00 0.00 57.16 57.71 1x49 n GLU 55 Cb 0.58 -5.30 -0.09 0.00 -0.02 0.00 0.00 31.44 26.61 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 -4.14 3.53 -0.40 3.49 2.20 -0.49 -5.08 119.74 118.86 1x49 s LYS 56 Ca 0.00 -0.36 -0.20 0.00 -0.36 0.00 0.00 55.97 55.06 1x49 s LYS 56 Cb 0.00 -3.03 0.01 0.00 -1.51 0.00 0.00 37.83 33.30 1x49 s LYS 56 CO 0.00 0.49 0.59 -1.21 -0.36 0.00 0.00 175.35 174.86 1x49 s GLU 57 N -0.26 3.43 0.42 4.03 2.02 -1.26 -2.56 118.70 124.52 1x49 s GLU 57 Ca 0.07 -0.26 -0.04 0.00 0.02 0.00 0.00 54.97 54.75 1x49 s GLU 57 Cb -0.12 -3.89 -0.04 0.00 0.10 0.00 0.00 34.13 30.18 1x49 s GLU 57 CO 0.02 -0.85 0.71 -0.06 0.02 0.00 0.00 175.26 175.09 1x49 s PHE 58 N 2.64 3.53 -0.44 1.61 0.40 -1.00 -5.01 117.98 119.72 1x49 s PHE 58 Ca 0.21 0.71 -0.28 0.00 -0.60 0.00 0.00 56.93 56.98 1x49 s PHE 58 Cb -0.15 -2.20 -0.01 0.00 0.51 0.00 0.00 43.02 41.17 1x49 s PHE 58 CO 0.16 -0.12 1.75 -1.25 0.70 0.00 0.00 175.22 176.46 1x49 s PRO 59 N -4.43 3.15 0.96 0.24 0.04 -1.26 -4.60 135.00 129.10 1x49 s PRO 59 Ca 0.46 1.08 -0.14 0.00 0.04 0.00 0.00 61.00 62.43 1x49 s PRO 59 Cb -0.10 -4.23 0.11 0.00 0.04 0.00 0.00 34.50 30.32 1x49 s PRO 59 CO 0.40 -2.09 0.06 -0.85 0.04 0.00 0.00 177.00 174.56 1x49 n GLU 60 N 8.62 -1.70 -3.61 4.56 0.00 -1.26 -4.85 120.64 122.39 1x49 n GLU 60 Ca 0.21 -0.50 -0.11 0.00 0.00 0.00 0.00 57.16 56.76 1x49 n GLU 60 Cb 0.49 -1.40 -0.04 0.00 0.00 0.00 0.00 31.44 30.49 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 -2.08 -1.05 0.03 -1.84 0.00 0.11 -4.86 121.76 112.06 1x49 s ALA 61 Ca 0.34 0.02 -0.01 0.00 0.00 0.00 0.00 51.96 52.31 1x49 s ALA 61 Cb -0.04 0.76 -0.04 0.00 0.00 0.00 0.00 23.12 23.79 1x49 s ALA 61 CO 0.37 -0.69 0.20 0.15 0.00 0.00 0.00 175.76 175.79 1x49 s LYS 62 N -3.81 3.44 -0.13 0.00 1.02 -1.26 -1.17 119.74 117.83 1x49 s LYS 62 Ca 0.04 -0.37 -0.11 0.00 0.02 0.00 0.00 55.97 55.54 1x49 s LYS 62 Cb 0.01 -3.06 0.04 0.00 -0.52 0.00 0.00 37.83 34.29 1x49 s LYS 62 CO -0.11 0.64 0.34 0.20 -0.92 0.00 0.00 175.35 175.51 1x49 s GLY 63 N -2.24 -0.26 0.18 -3.33 0.00 -1.01 -4.65 107.32 96.01 1x49 s GLY 63 Ca 0.31 1.04 -0.25 0.00 0.00 0.00 0.00 44.72 45.82 1x49 s GLY 63 CO 0.24 0.96 1.55 3.21 0.00 0.00 0.00 173.10 179.06 1x49 h ARG 64 N 5.90 -0.11 -6.30 2.90 3.08 -1.88 -3.21 114.38 114.76 1x49 h ARG 64 Ca -0.29 0.01 -0.59 0.00 0.07 0.00 0.00 59.98 59.18 1x49 h ARG 64 Cb 1.18 0.02 -0.12 0.00 0.08 0.00 0.00 29.97 31.14 1x49 h ARG 64 CO 0.30 -0.07 -0.69 -1.54 -1.07 0.00 0.00 179.97 176.89 1x49 s SER 65 N -5.30 4.28 0.34 7.04 1.04 -1.26 -4.58 113.70 115.25 1x49 s SER 65 Ca -0.13 -0.68 0.12 0.00 0.48 0.00 0.00 55.95 55.73 1x49 s SER 65 Cb 0.14 -0.71 1.06 0.00 0.10 0.00 0.00 66.02 66.61 1x49 s SER 65 CO 0.66 0.05 1.58 0.11 0.98 0.00 0.00 173.24 176.62 1x49 h LYS 66 N 2.34 0.03 -0.05 4.02 1.79 -1.90 0.44 116.57 123.24 1x49 h LYS 66 Ca -0.45 -0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.00 1x49 h LYS 66 Cb 1.23 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.88 1x49 h LYS 66 CO 0.58 0.02 -0.04 0.37 -1.08 0.00 0.00 179.45 179.30 1x49 h GLN 67 N 0.03 0.11 -0.84 3.15 -0.00 -1.95 -2.97 115.11 112.65 1x49 h GLN 67 Ca 0.73 -0.06 0.17 0.00 -0.00 0.00 0.00 58.65 59.48 1x49 h GLN 67 Cb 1.74 0.00 -0.06 0.00 0.00 0.00 0.00 27.48 29.16 1x49 h GLN 67 CO -0.82 0.56 0.55 1.49 0.00 0.00 0.00 178.83 180.61 1x49 h GLU 68 N -0.33 0.46 0.18 1.69 4.57 -0.56 -1.76 114.58 118.83 1x49 h GLU 68 Ca 0.01 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.15 1x49 h GLU 68 Cb 0.54 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 29.02 1x49 h GLU 68 CO 0.01 0.31 -0.08 0.00 -1.18 0.00 0.00 179.01 178.06 1x49 h ALA 69 N 1.62 -0.24 -0.80 2.92 0.00 -0.89 -2.20 119.26 119.67 1x49 h ALA 69 Ca 0.42 -0.14 0.15 0.00 0.00 0.00 0.00 54.91 55.34 1x49 h ALA 69 Cb 0.93 0.09 -0.10 0.00 0.00 0.00 0.00 17.79 18.71 1x49 h ALA 69 CO -0.16 -0.51 0.36 0.00 0.00 0.00 0.00 179.25 178.93 1x49 h ARG 70 N -0.47 0.48 0.60 0.00 3.08 -1.17 -0.77 114.38 116.13 1x49 h ARG 70 Ca -0.02 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 59.97 1x49 h ARG 70 Cb 0.36 -0.11 0.01 0.00 0.08 0.00 0.00 29.97 30.31 1x49 h ARG 70 CO 0.04 0.32 -0.29 -0.97 -1.07 0.00 0.00 179.97 178.00 1x49 h ASN 71 N 0.50 -0.68 -0.63 7.04 -0.73 -1.36 -1.79 115.58 117.94 1x49 h ASN 71 Ca 0.45 -0.01 0.13 0.00 1.87 0.00 0.00 56.30 58.74 1x49 h ASN 71 Cb 0.69 0.18 -0.10 0.00 0.27 0.00 0.00 38.32 39.36 1x49 h ASN 71 CO -0.41 -0.43 0.05 0.00 -0.37 0.00 0.00 177.43 176.27 1x49 h ALA 72 N -0.52 0.68 -0.89 1.57 0.00 -0.77 0.99 119.26 120.31 1x49 h ALA 72 Ca -0.08 0.17 0.03 0.00 0.00 0.00 0.00 54.91 55.03 1x49 h ALA 72 Cb 0.65 0.28 -0.05 0.00 0.00 0.00 0.00 17.79 18.67 1x49 h ALA 72 CO 0.14 -0.37 0.59 0.00 0.00 0.00 0.00 179.25 179.60 1x49 h ALA 73 N 1.55 1.42 -0.01 0.00 0.00 -1.05 -1.49 119.26 119.69 1x49 h ALA 73 Ca 0.33 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 55.10 1x49 h ALA 73 Cb 0.54 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1x49 h ALA 73 CO -0.50 0.50 -0.47 0.00 0.00 0.00 0.00 179.25 178.78 1x49 h ALA 74 N 1.47 1.21 -0.28 0.00 0.00 0.02 -3.08 119.26 118.60 1x49 h ALA 74 Ca 0.35 -0.43 0.06 0.00 0.00 0.00 0.00 54.91 54.89 1x49 h ALA 74 Cb -0.01 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.65 1x49 h ALA 74 CO -0.10 0.59 -0.07 -0.22 0.00 0.00 0.00 179.25 179.45 1x49 h LYS 75 N 0.02 0.01 -0.29 0.00 3.64 0.03 0.24 116.57 120.21 1x49 h LYS 75 Ca -0.00 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.30 1x49 h LYS 75 Cb 0.83 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.64 1x49 h LYS 75 CO 0.06 0.00 -0.15 -0.07 -2.27 0.00 0.00 179.45 177.03 1x49 h LEU 76 N 0.01 0.49 0.57 5.20 3.38 -1.53 -2.11 115.31 121.32 1x49 h LEU 76 Ca 0.14 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1x49 h LEU 76 Cb 0.21 -0.13 0.01 0.00 0.09 0.00 0.00 40.66 40.83 1x49 h LEU 76 CO -0.29 0.67 -0.28 0.00 0.09 0.00 0.00 178.44 178.64 1x49 h ALA 77 N 1.38 -0.86 -0.90 1.53 0.00 -1.20 -2.77 119.26 116.43 1x49 h ALA 77 Ca 0.08 -0.17 0.20 0.00 0.00 0.00 0.00 54.91 55.02 1x49 h ALA 77 Cb 0.53 0.30 -0.07 0.00 0.00 0.00 0.00 17.79 18.55 1x49 h ALA 77 CO 0.03 -0.80 0.59 0.28 0.00 0.00 0.00 179.25 179.36 1x49 h VAL 78 N -1.07 0.69 -0.44 0.00 2.07 -0.60 -0.20 116.25 116.68 1x49 h VAL 78 Ca -0.08 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.29 1x49 h VAL 78 Cb 0.59 0.22 -0.02 0.00 -1.52 0.00 0.00 31.29 30.56 1x49 h VAL 78 CO 0.13 0.08 0.28 -0.78 0.02 0.00 0.00 177.57 177.30 1x49 h ASP 79 N 0.43 0.52 0.38 0.57 1.82 -1.35 -2.14 116.42 116.65 1x49 h ASP 79 Ca 0.47 -0.04 -0.02 0.00 -0.39 0.00 0.00 57.03 57.05 1x49 h ASP 79 Cb 1.14 -0.13 0.00 0.00 0.68 0.00 0.00 39.33 41.02 1x49 h ASP 79 CO -0.18 0.41 -0.18 0.40 -1.61 0.00 0.00 179.24 178.07 1x49 h ILE 80 N 0.59 0.62 -0.58 2.25 2.04 -0.76 -3.20 117.51 118.47 1x49 h ILE 80 Ca 0.16 -0.36 0.11 0.00 1.00 0.00 0.00 64.86 65.77 1x49 h ILE 80 Cb -0.03 0.80 -0.11 0.00 -0.74 0.00 0.00 36.82 36.74 1x49 h ILE 80 CO -0.03 0.07 -0.31 -0.07 0.00 0.00 0.00 178.15 177.81 1x49 h LEU 81 N -0.71 -1.07 -1.68 1.44 3.38 -1.34 0.47 115.31 115.80 1x49 h LEU 81 Ca -0.05 0.22 0.49 0.00 0.09 0.00 0.00 57.88 58.63 1x49 h LEU 81 Cb 0.50 0.54 -0.08 0.00 0.09 0.00 0.00 40.66 41.72 1x49 h LEU 81 CO 0.08 -0.29 1.20 -0.67 0.09 0.00 0.00 178.44 178.85 1x49 n ASP 82 N -5.44 0.02 -0.07 -0.43 2.03 -0.81 0.14 116.55 112.00 1x49 n ASP 82 Ca 0.04 0.91 -0.06 0.00 0.52 0.00 0.00 54.79 56.20 1x49 n ASP 82 Cb 0.35 -0.45 -0.11 0.00 -0.72 0.00 0.00 41.12 40.19 1x49 n ASP 82 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1x49 n ASN 83 N -3.76 1.51 -2.10 1.67 4.13 0.11 -4.98 115.26 111.83 1x49 n ASN 83 Ca 0.39 0.00 -0.11 0.00 1.68 0.00 0.00 54.58 56.54 1x49 n ASN 83 Cb 1.73 0.89 -0.02 0.00 -1.54 0.00 0.00 39.78 40.84 1x49 n ASN 83 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1x49 n GLU 84 N -2.50 -2.00 -2.19 3.52 -0.58 0.37 -4.82 120.64 112.44 1x49 n GLU 84 Ca -0.22 0.55 -0.29 0.00 -0.42 0.00 0.00 57.16 56.77 1x49 n GLU 84 Cb 0.93 -5.01 0.02 0.00 -0.57 0.00 0.00 31.44 26.81 1x49 n GLU 84 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1x49 n ASN 85 N -1.28 5.52 -4.53 1.62 3.02 -1.26 -5.00 115.26 113.35 1x49 n ASN 85 Ca -0.12 -3.75 -0.43 0.00 -0.03 0.00 0.00 54.58 50.25 1x49 n ASN 85 Cb 0.52 -0.59 -0.04 0.00 -0.61 0.00 0.00 39.78 39.06 1x49 n ASN 85 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 1x49 s LYS 86 N -3.68 3.36 0.34 3.52 2.47 -1.26 -5.01 119.74 119.47 1x49 s LYS 86 Ca 0.51 -0.21 -0.29 0.00 -1.56 0.00 0.00 55.97 54.42 1x49 s LYS 86 Cb 0.42 -4.03 -0.11 0.00 -1.46 0.00 0.00 37.83 32.65 1x49 s LYS 86 CO -0.17 -1.42 1.52 0.08 0.16 0.00 0.00 175.35 175.52 1x49 s VAL 87 N 3.84 2.11 0.33 4.02 1.01 -1.26 -4.97 120.40 125.48 1x49 s VAL 87 Ca 0.31 0.10 -0.26 0.00 0.00 0.00 0.00 61.98 62.13 1x49 s VAL 87 Cb -0.12 -3.06 -0.09 0.00 0.00 0.00 0.00 36.38 33.10 1x49 s VAL 87 CO 0.20 0.02 1.00 1.51 0.00 0.00 0.00 175.10 177.83 1x49 s ASP 88 N 0.11 7.17 -0.17 3.32 -4.77 -1.26 -4.99 116.67 116.08 1x49 s ASP 88 Ca 0.57 1.97 -0.16 0.00 -3.30 0.00 0.00 52.55 51.63 1x49 s ASP 88 Cb -0.47 -2.59 -0.22 0.00 -1.09 0.00 0.00 42.92 38.55 1x49 s ASP 88 CO 0.56 -0.20 0.29 0.00 0.70 0.00 0.00 175.17 176.52 1x49 s HIS 90 N -2.43 0.53 0.82 0.00 5.65 -1.26 -5.14 115.29 113.45 1x49 s HIS 90 Ca -0.26 -0.10 -0.14 0.00 0.25 0.00 0.00 55.06 54.81 1x49 s HIS 90 Cb 0.06 -0.51 0.06 0.00 -1.18 0.00 0.00 32.58 31.01 1x49 s HIS 90 CO 0.66 -0.14 1.02 -2.37 -0.65 0.00 0.00 174.74 173.26 1x49 n THR 91 N 3.97 1.71 -3.68 0.89 5.66 -1.26 -5.03 114.28 116.53 1x49 n THR 91 Ca -0.25 -0.22 -0.03 0.00 -3.05 0.00 0.00 64.05 60.49 1x49 n THR 91 Cb 0.51 -1.06 -0.01 0.00 -1.55 0.00 0.00 70.33 68.22 1x49 n THR 91 CO 0.00 0.00 0.00 -0.55 -3.05 0.00 0.00 175.07 171.47 1x49 s SER 92 N -2.03 -0.18 0.00 1.09 0.15 -1.26 -5.09 113.70 106.38 1x49 s SER 92 Ca 0.70 -0.28 0.00 0.00 0.70 0.00 0.00 55.95 57.08 1x49 s SER 92 Cb -0.29 0.39 0.00 0.00 -1.71 0.00 0.00 66.02 64.41 1x49 s SER 92 CO 0.54 -0.71 0.00 0.61 1.20 0.00 0.00 173.24 174.88 1x49 n GLY 93 N -0.43 0.62 0.23 9.45 0.00 -1.26 -4.74 105.19 109.06 1x49 n GLY 93 Ca -0.07 -2.22 0.11 0.00 0.00 0.00 0.00 46.02 43.84 1x49 n GLY 93 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x49 h PRO 94 N 0.41 0.00 -0.58 1.61 0.13 -2.02 -3.29 132.00 128.25 1x49 h PRO 94 Ca 0.00 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.19 1x49 h PRO 94 Cb 0.00 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 31.04 1x49 h PRO 94 CO 0.00 0.21 -0.56 0.66 -0.23 0.00 0.00 178.00 178.08 1x49 h SER 95 N 0.00 -1.93 -3.75 1.44 4.64 -2.03 -3.16 113.55 108.76 1x49 h SER 95 Ca -0.00 0.27 -0.79 0.00 -0.47 0.00 0.00 61.79 60.79 1x49 h SER 95 Cb 0.65 0.81 -0.26 0.00 -0.31 0.00 0.00 62.40 63.29 1x49 h SER 95 CO 0.03 -0.35 0.19 -0.44 -0.87 0.00 0.00 176.83 175.39 1x49 s SER 96 N -5.15 6.88 0.00 4.97 0.01 -1.24 -5.19 113.70 113.98 1x49 s SER 96 Ca -0.13 -2.87 0.26 0.00 1.31 0.00 0.00 55.95 54.52 1x49 s SER 96 Cb 0.09 -2.21 0.60 0.00 0.21 0.00 0.00 66.02 64.71 1x49 s SER 96 CO 0.60 -0.52 1.49 0.61 0.41 0.00 0.00 173.24 175.84