#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sce s PRO 7 N 0.00 3.95 -0.59 5.55 0.04 -1.26 -5.02 135.00 137.67 1sce s PRO 7 Ca 0.00 1.15 -0.16 0.00 0.04 0.00 0.00 61.00 62.04 1sce s PRO 7 Cb 0.00 -2.13 0.14 0.00 0.04 0.00 0.00 34.50 32.55 1sce s PRO 7 CO 0.00 -0.28 0.56 0.50 0.04 0.00 0.00 177.00 177.82 1sce s ARG 8 N -3.51 3.08 0.52 4.56 3.00 -1.26 -5.04 118.95 120.31 1sce s ARG 8 Ca 0.63 -1.78 -0.23 0.00 -1.00 0.00 0.00 55.73 53.35 1sce s ARG 8 Cb -0.12 -4.32 -0.06 0.00 0.00 0.00 0.00 34.95 30.45 1sce s ARG 8 CO 0.22 -1.35 1.38 -0.51 0.00 0.00 0.00 175.30 175.04 1sce s LEU 9 N 1.50 3.92 0.60 -0.88 1.02 -1.26 -4.87 118.68 118.71 1sce s LEU 9 Ca 0.06 2.82 -0.13 0.00 0.02 0.00 0.00 54.13 56.90 1sce s LEU 9 Cb -0.27 -4.18 -0.04 0.00 0.02 0.00 0.00 46.19 41.72 1sce s LEU 9 CO 0.02 -1.47 1.03 -0.22 0.02 0.00 0.00 176.35 175.72 1sce s LEU 10 N -3.30 3.37 0.43 1.79 2.96 -1.26 -5.07 118.68 117.60 1sce s LEU 10 Ca 0.69 1.56 0.04 0.00 -0.22 0.00 0.00 54.13 56.19 1sce s LEU 10 Cb -0.42 -4.50 0.01 0.00 0.50 0.00 0.00 46.19 41.79 1sce s LEU 10 CO 0.50 -0.93 0.62 0.28 -1.32 0.00 0.00 176.35 175.50 1sce s THR 11 N -2.89 3.54 0.13 3.68 -1.32 -1.26 -4.91 115.64 112.61 1sce s THR 11 Ca 0.58 -0.77 -0.26 0.00 -1.21 0.00 0.00 61.69 60.03 1sce s THR 11 Cb -0.12 -3.26 -0.04 0.00 -1.51 0.00 0.00 72.50 67.57 1sce s THR 11 CO 0.45 -0.15 1.62 0.00 -2.21 0.00 0.00 174.62 174.33 1sce h ALA 12 N 0.51 -0.39 -0.00 11.08 0.00 -1.99 0.87 119.26 129.34 1sce h ALA 12 Ca -0.44 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1sce h ALA 12 Cb 1.27 0.54 -0.00 0.00 0.00 0.00 0.00 17.79 19.59 1sce h ALA 12 CO 0.53 -0.79 -0.03 0.66 0.00 0.00 0.00 179.25 179.61 1sce h SER 13 N -0.42 0.00 -0.10 0.00 4.64 -1.99 -0.89 113.55 114.80 1sce h SER 13 Ca 0.07 -0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 61.25 1sce h SER 13 Cb 0.53 -0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.62 1sce h SER 13 CO -0.28 0.04 -0.48 -0.33 -0.87 0.00 0.00 176.83 174.90 1sce h GLU 14 N 0.00 0.50 -0.38 4.77 5.08 -1.55 -2.81 114.58 120.19 1sce h GLU 14 Ca 0.00 -0.41 -0.09 0.00 -1.00 0.00 0.00 59.36 57.86 1sce h GLU 14 Cb 0.06 0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.38 1sce h GLU 14 CO 0.00 1.04 -0.15 0.00 -1.00 0.00 0.00 179.01 178.91 1sce h ARG 15 N 0.08 0.68 -0.49 2.33 3.08 -0.47 -2.27 114.38 117.32 1sce h ARG 15 Ca -0.03 -0.23 -0.06 0.00 0.07 0.00 0.00 59.98 59.73 1sce h ARG 15 Cb 1.13 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 31.10 1sce h ARG 15 CO 0.10 0.80 0.08 1.49 -1.07 0.00 0.00 179.97 181.37 1sce h GLU 16 N 0.62 0.77 0.00 0.04 4.81 -1.21 -1.75 114.58 117.87 1sce h GLU 16 Ca 0.10 -0.17 -0.01 0.00 -0.13 0.00 0.00 59.36 59.15 1sce h GLU 16 Cb 0.60 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 29.87 1sce h GLU 16 CO 0.04 0.73 -0.03 -0.09 -0.73 0.00 0.00 179.01 178.93 1sce h ARG 17 N 0.74 0.00 0.01 1.92 9.65 -1.14 -2.94 114.38 122.61 1sce h ARG 17 Ca 0.16 0.00 -0.28 0.00 -1.10 0.00 0.00 59.98 58.76 1sce h ARG 17 Cb 0.34 0.00 -0.04 0.00 -1.39 0.00 0.00 29.97 28.88 1sce h ARG 17 CO 0.01 0.03 -1.58 -0.07 2.80 0.00 0.00 179.97 181.16 1sce h LEU 18 N 0.00 0.02 -0.61 3.80 3.38 -1.12 -3.42 115.31 117.36 1sce h LEU 18 Ca -0.00 -0.04 0.06 0.00 0.09 0.00 0.00 57.88 57.99 1sce h LEU 18 Cb 0.45 -0.01 -0.08 0.00 0.09 0.00 0.00 40.66 41.11 1sce h LEU 18 CO 0.00 1.03 -0.34 -0.62 0.09 0.00 0.00 178.44 178.61 1sce n GLU 19 N -3.12 -0.24 0.21 1.13 -0.58 -0.87 -0.92 120.64 116.24 1sce n GLU 19 Ca -0.14 0.92 0.11 0.00 -0.42 0.00 0.00 57.16 57.63 1sce n GLU 19 Cb 1.03 -1.36 0.56 0.00 -0.57 0.00 0.00 31.44 31.10 1sce n GLU 19 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1sce h PRO 20 N 0.00 0.00 0.00 3.49 0.13 -1.81 -2.38 132.00 131.42 1sce h PRO 20 Ca 0.12 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 65.11 1sce h PRO 20 Cb 0.27 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.38 1sce h PRO 20 CO -0.58 0.00 -2.02 1.19 -0.23 0.00 0.00 178.00 176.36 1sce n PHE 21 N -2.33 0.15 -0.29 1.56 3.72 -0.10 -4.46 117.46 115.71 1sce n PHE 21 Ca -0.01 0.05 0.11 0.00 -0.05 0.00 0.00 57.45 57.54 1sce n PHE 21 Cb 0.24 -0.75 0.27 0.00 -0.94 0.00 0.00 39.48 38.30 1sce n PHE 21 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 1sce h ILE 22 N 0.00 0.50 -1.46 4.37 2.04 -1.44 0.45 117.51 121.97 1sce h ILE 22 Ca -0.20 -0.13 0.42 0.00 1.00 0.00 0.00 64.86 65.95 1sce h ILE 22 Cb 1.47 0.08 -0.06 0.00 -0.74 0.00 0.00 36.82 37.56 1sce h ILE 22 CO 0.01 0.07 1.05 -0.78 0.00 0.00 0.00 178.15 178.51 1sce h ASP 23 N 0.39 0.00 -0.09 1.72 1.82 -1.78 -1.76 116.42 116.71 1sce h ASP 23 Ca 0.52 0.00 -0.02 0.00 -0.39 0.00 0.00 57.03 57.14 1sce h ASP 23 Cb 0.95 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.95 1sce h ASP 23 CO -0.51 0.00 -0.12 0.00 -1.61 0.00 0.00 179.24 177.00 1sce n GLN 24 N -4.08 1.72 -2.75 0.28 10.64 0.15 -5.00 117.38 118.34 1sce n GLN 24 Ca 0.32 -2.87 -0.41 0.00 -1.83 0.00 0.00 57.00 52.21 1sce n GLN 24 Cb 1.51 -1.63 -0.04 0.00 -0.86 0.00 0.00 30.24 29.23 1sce n GLN 24 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.06 175.65 1sce s ILE 25 N -3.00 4.73 0.10 -0.39 1.01 -0.67 -4.40 121.20 118.58 1sce s ILE 25 Ca 0.37 2.01 0.03 0.00 0.00 0.00 0.00 60.65 63.06 1sce s ILE 25 Cb 0.33 -4.30 -0.04 0.00 0.01 0.00 0.00 42.46 38.46 1sce s ILE 25 CO 0.01 0.24 0.13 -1.00 0.00 0.00 0.00 174.94 174.32 1sce s HIS 26 N 0.55 3.26 -0.08 3.97 3.76 -0.27 -4.96 115.29 121.51 1sce s HIS 26 Ca 0.49 0.09 0.03 0.00 -0.15 0.00 0.00 55.06 55.51 1sce s HIS 26 Cb -0.22 -1.62 0.01 0.00 1.11 0.00 0.00 32.58 31.86 1sce s HIS 26 CO 0.28 0.53 -0.18 0.71 -0.85 0.00 0.00 174.74 175.23 1sce s TYR 27 N -1.52 2.01 0.54 1.40 1.51 -1.26 -1.44 117.35 118.58 1sce s TYR 27 Ca 0.31 -0.79 -0.03 0.00 -1.01 0.00 0.00 57.07 55.55 1sce s TYR 27 Cb -0.12 -1.39 0.01 0.00 -0.11 0.00 0.00 41.96 40.35 1sce s TYR 27 CO 0.24 -0.35 0.80 -1.54 -1.11 0.00 0.00 175.55 173.59 1sce s SER 28 N 0.49 5.60 1.13 2.29 1.04 -0.72 -5.05 113.70 118.49 1sce s SER 28 Ca -0.17 0.44 -0.17 0.00 0.48 0.00 0.00 55.95 56.53 1sce s SER 28 Cb -0.17 -1.50 0.25 0.00 0.10 0.00 0.00 66.02 64.70 1sce s SER 28 CO 0.06 -0.96 1.12 -2.84 0.98 0.00 0.00 173.24 171.60 1sce s PRO 29 N -4.80 -0.63 -0.17 4.02 0.02 -1.26 -4.72 135.00 127.46 1sce s PRO 29 Ca 0.52 0.07 -0.05 0.00 0.02 0.00 0.00 61.00 61.57 1sce s PRO 29 Cb -0.10 -1.65 -0.03 0.00 0.02 0.00 0.00 34.50 32.73 1sce s PRO 29 CO 0.41 -3.34 -0.01 -0.98 -0.33 0.00 0.00 177.00 172.75 1sce s ARG 30 N -5.31 3.74 0.15 5.54 1.70 -1.26 -4.56 118.95 118.94 1sce s ARG 30 Ca 0.69 -0.48 0.08 0.00 -0.47 0.00 0.00 55.73 55.56 1sce s ARG 30 Cb -0.12 -3.02 -0.04 0.00 -0.57 0.00 0.00 34.95 31.20 1sce s ARG 30 CO 0.56 0.21 -0.11 1.52 -1.08 0.00 0.00 175.30 176.40 1sce s TYR 31 N 0.48 2.64 0.01 5.89 1.13 -0.42 -4.94 117.35 122.13 1sce s TYR 31 Ca -0.01 -0.21 -0.02 0.00 -1.41 0.00 0.00 57.07 55.41 1sce s TYR 31 Cb -0.14 -1.33 -0.01 0.00 -1.10 0.00 0.00 41.96 39.38 1sce s TYR 31 CO 0.02 0.47 0.03 0.00 -2.51 0.00 0.00 175.55 173.56 1sce s ALA 32 N -1.48 -0.04 0.00 9.51 0.00 -1.26 -0.01 121.76 128.48 1sce s ALA 32 Ca 0.23 -0.38 0.00 0.00 0.00 0.00 0.00 51.96 51.81 1sce s ALA 32 Cb -0.10 0.11 0.00 0.00 0.00 0.00 0.00 23.12 23.14 1sce s ALA 32 CO 0.14 -0.16 0.00 -0.40 0.00 0.00 0.00 175.76 175.34 1sce n ASP 33 N 1.71 0.77 0.19 0.00 5.68 -0.64 -5.00 116.55 119.26 1sce n ASP 33 Ca -0.22 0.00 0.11 0.00 -0.50 0.00 0.00 54.79 54.18 1sce n ASP 33 Cb 0.56 0.00 0.59 0.00 -1.14 0.00 0.00 41.12 41.13 1sce n ASP 33 CO 0.00 0.00 0.00 -2.24 -1.33 0.00 0.00 177.20 173.63 1sce h ASP 34 N 0.00 0.00 0.00 -1.12 2.03 -2.06 -3.36 116.42 111.91 1sce h ASP 34 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1sce h ASP 34 Cb 0.00 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.50 1sce h ASP 34 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 179.24 176.37 1sce n GLU 35 N -2.30 1.36 -4.53 4.15 0.28 -1.26 -5.15 120.64 113.19 1sce n GLU 35 Ca -0.01 0.00 -0.25 0.00 -0.16 0.00 0.00 57.16 56.73 1sce n GLU 35 Cb 0.13 -0.12 -0.10 0.00 1.43 0.00 0.00 31.44 32.77 1sce n GLU 35 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 177.13 177.68 1sce s TYR 36 N -0.09 2.33 0.02 -1.84 1.51 -1.26 -5.15 117.35 112.89 1sce s TYR 36 Ca 0.00 -0.53 0.07 0.00 -1.01 0.00 0.00 57.07 55.60 1sce s TYR 36 Cb 0.00 -1.34 -0.02 0.00 -0.11 0.00 0.00 41.96 40.49 1sce s TYR 36 CO 0.00 0.54 -0.21 -2.00 -1.11 0.00 0.00 175.55 172.77 1sce s GLU 37 N -3.63 1.52 0.09 -0.62 2.12 -1.26 -1.62 118.70 115.30 1sce s GLU 37 Ca 0.32 -0.89 0.01 0.00 0.36 0.00 0.00 54.97 54.77 1sce s GLU 37 Cb 0.03 -1.58 -0.04 0.00 0.26 0.00 0.00 34.13 32.79 1sce s GLU 37 CO 0.16 0.41 -0.06 0.71 -0.54 0.00 0.00 175.26 175.94 1sce s TYR 38 N -0.70 0.83 -0.06 5.30 1.51 0.98 -4.99 117.35 120.21 1sce s TYR 38 Ca 0.08 -0.91 -0.30 0.00 -1.01 0.00 0.00 57.07 54.94 1sce s TYR 38 Cb -0.09 -0.49 0.11 0.00 -0.11 0.00 0.00 41.96 41.38 1sce s TYR 38 CO 0.01 -0.18 0.94 -0.98 -1.11 0.00 0.00 175.55 174.23 1sce s ARG 39 N -3.69 0.72 0.13 -0.62 1.04 -1.26 -1.31 118.95 113.95 1sce s ARG 39 Ca 0.10 -0.15 0.06 0.00 -1.04 0.00 0.00 55.73 54.70 1sce s ARG 39 Cb 0.05 0.33 -0.04 0.00 -2.04 0.00 0.00 34.95 33.25 1sce s ARG 39 CO -0.05 -0.29 -0.14 -3.38 -0.04 0.00 0.00 175.30 171.40 1sce s HIS 40 N -2.46 1.41 -0.08 5.89 -3.43 -1.26 -5.02 115.29 110.33 1sce s HIS 40 Ca 0.03 -0.56 0.04 0.00 -0.80 0.00 0.00 55.06 53.77 1sce s HIS 40 Cb -0.01 -0.73 -0.01 0.00 -1.43 0.00 0.00 32.58 30.40 1sce s HIS 40 CO -0.05 0.15 -0.22 0.08 -2.00 0.00 0.00 174.74 172.70 1sce s VAL 41 N -2.21 2.31 -0.24 -5.38 1.01 -1.26 -1.75 120.40 112.88 1sce s VAL 41 Ca 0.10 -0.95 -0.02 0.00 0.00 0.00 0.00 61.98 61.10 1sce s VAL 41 Cb -0.04 -1.88 0.01 0.00 0.00 0.00 0.00 36.38 34.47 1sce s VAL 41 CO 0.03 0.56 -0.06 -0.32 0.00 0.00 0.00 175.10 175.31 1sce s MET 42 N 0.06 3.02 0.28 2.72 1.75 -0.52 -4.97 119.30 121.63 1sce s MET 42 Ca -0.09 -0.86 -0.12 0.00 -1.25 0.00 0.00 55.69 53.37 1sce s MET 42 Cb -0.15 -2.99 -0.08 0.00 2.84 0.00 0.00 34.83 34.45 1sce s MET 42 CO 0.06 -0.33 0.65 -0.51 -0.65 0.00 0.00 175.02 174.23 1sce s LEU 43 N 1.38 4.11 0.24 4.11 1.43 -1.26 -1.11 118.68 127.58 1sce s LEU 43 Ca 0.02 1.11 -0.30 0.00 -1.03 0.00 0.00 54.13 53.93 1sce s LEU 43 Cb -0.16 -3.90 -0.09 0.00 0.03 0.00 0.00 46.19 42.07 1sce s LEU 43 CO -0.04 -0.15 1.32 -2.16 0.23 0.00 0.00 176.35 175.55 1sce s PRO 44 N -2.92 4.38 0.31 1.29 0.04 -1.26 -4.91 135.00 131.92 1sce s PRO 44 Ca 0.51 2.12 0.07 0.00 0.04 0.00 0.00 61.00 63.74 1sce s PRO 44 Cb -0.11 -3.15 0.80 0.00 0.04 0.00 0.00 34.50 32.08 1sce s PRO 44 CO 0.19 -0.24 1.74 0.87 0.04 0.00 0.00 177.00 179.60 1sce h LYS 45 N 4.77 0.58 0.00 4.56 1.57 -1.97 0.46 116.57 126.53 1sce h LYS 45 Ca -0.46 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.29 1sce h LYS 45 Cb 1.22 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.40 1sce h LYS 45 CO 0.74 0.38 0.00 0.00 -0.57 0.00 0.00 179.45 180.00 1sce h ALA 46 N 1.70 1.00 0.00 3.86 0.00 -2.04 -2.99 119.26 120.78 1sce h ALA 46 Ca 0.60 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 55.41 1sce h ALA 46 Cb 1.08 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 1sce h ALA 46 CO -0.46 0.00 -0.50 1.98 0.00 0.00 0.00 179.25 180.28 1sce h MET 47 N 0.00 0.00 -0.85 0.00 1.85 -1.27 -3.20 114.93 111.46 1sce h MET 47 Ca 0.00 0.00 0.08 0.00 -0.61 0.00 0.00 59.70 59.17 1sce h MET 47 Cb 0.39 0.00 -0.06 0.00 0.43 0.00 0.00 31.60 32.37 1sce h MET 47 CO 0.00 0.50 0.56 -0.07 -0.40 0.00 0.00 176.91 177.49 1sce h LEU 48 N 0.00 0.79 -1.44 3.39 3.38 -1.63 -0.94 115.31 118.86 1sce h LEU 48 Ca -0.00 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1sce h LEU 48 Cb 0.91 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 1sce h LEU 48 CO 0.06 0.48 0.19 0.11 0.09 0.00 0.00 178.44 179.38 1sce h LYS 49 N 0.88 0.56 0.00 1.13 1.57 -1.76 -2.03 116.57 116.93 1sce h LYS 49 Ca 0.38 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 59.10 1sce h LYS 49 Cb 0.33 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.53 1sce h LYS 49 CO -0.15 0.45 0.00 0.00 -0.57 0.00 0.00 179.45 179.17 1sce h ALA 50 N 1.64 1.00 -2.70 3.86 0.00 -1.32 -3.46 119.26 118.29 1sce h ALA 50 Ca 0.14 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.53 1sce h ALA 50 Cb 0.07 0.00 0.02 0.00 0.00 0.00 0.00 17.79 17.89 1sce h ALA 50 CO -0.02 0.00 0.57 0.42 0.00 0.00 0.00 179.25 180.22 1sce s ILE 51 N -3.24 3.43 0.17 0.00 1.01 -0.76 -4.92 121.20 116.89 1sce s ILE 51 Ca 0.07 1.24 -0.32 0.00 0.00 0.00 0.00 60.65 61.65 1sce s ILE 51 Cb 0.08 -3.79 -0.11 0.00 0.01 0.00 0.00 42.46 38.65 1sce s ILE 51 CO 0.61 0.21 1.71 -2.16 0.00 0.00 0.00 174.94 175.32 1sce s PRO 52 N -0.46 4.15 0.53 2.79 0.04 -1.26 -4.89 135.00 135.91 1sce s PRO 52 Ca 0.52 2.53 0.31 0.00 0.04 0.00 0.00 61.00 64.40 1sce s PRO 52 Cb -0.34 -3.26 1.47 0.00 0.04 0.00 0.00 34.50 32.41 1sce s PRO 52 CO 0.39 -0.74 1.90 1.15 0.04 0.00 0.00 177.00 179.73 1sce h THR 53 N 4.14 0.57 0.00 1.26 2.02 -1.95 -0.36 112.91 118.59 1sce h THR 53 Ca -0.44 -0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.74 1sce h THR 53 Cb 1.21 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 68.17 1sce h THR 53 CO 0.94 0.00 0.00 -0.90 0.37 0.00 0.00 175.52 175.94 1sce n ASP 54 N -4.28 0.00 -0.45 4.18 5.75 -1.26 -0.91 116.55 119.58 1sce n ASP 54 Ca 0.18 -0.10 0.13 0.00 -0.01 0.00 0.00 54.79 54.98 1sce n ASP 54 Cb 0.93 -0.16 0.27 0.00 -1.03 0.00 0.00 41.12 41.13 1sce n ASP 54 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1sce n TYR 55 N -1.16 0.00 -4.03 2.11 4.02 -0.15 -4.94 117.16 113.01 1sce n TYR 55 Ca 0.07 0.00 -0.26 0.00 -0.01 0.00 0.00 57.90 57.70 1sce n TYR 55 Cb 0.07 -0.05 -0.04 0.00 -0.02 0.00 0.00 39.34 39.29 1sce n TYR 55 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 1sce s PHE 56 N -2.34 3.27 -0.28 -0.72 0.40 -0.09 -1.33 117.98 116.89 1sce s PHE 56 Ca 0.26 0.02 -0.18 0.00 -0.60 0.00 0.00 56.93 56.43 1sce s PHE 56 Cb 0.19 -1.56 -0.02 0.00 0.51 0.00 0.00 43.02 42.14 1sce s PHE 56 CO 0.47 0.52 0.54 1.21 0.70 0.00 0.00 175.22 178.65 1sce s ASN 57 N -3.22 6.43 0.27 1.36 3.84 0.13 -4.62 114.94 119.13 1sce s ASN 57 Ca 0.32 0.43 -0.01 0.00 0.21 0.00 0.00 52.86 53.82 1sce s ASN 57 Cb -0.10 -2.29 0.53 0.00 -0.55 0.00 0.00 41.25 38.84 1sce s ASN 57 CO 0.25 -0.35 1.78 1.55 -2.79 0.00 0.00 177.10 177.55 1sce h PRO 58 N 8.11 0.70 -0.04 0.43 0.13 -1.94 -0.07 132.00 139.31 1sce h PRO 58 Ca -0.28 -0.04 -0.16 0.00 -0.87 0.00 0.00 66.00 64.64 1sce h PRO 58 Cb 1.13 -0.16 0.01 0.00 0.13 0.00 0.00 31.00 32.12 1sce h PRO 58 CO 0.74 0.46 -0.61 0.93 -0.23 0.00 0.00 178.00 179.29 1sce h GLU 59 N 0.72 0.49 0.00 0.86 5.08 -1.95 -3.34 114.58 116.44 1sce h GLU 59 Ca 0.47 -0.47 -0.18 0.00 -1.00 0.00 0.00 59.36 58.18 1sce h GLU 59 Cb 0.60 0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.95 1sce h GLU 59 CO -0.33 1.11 -0.86 1.79 -1.00 0.00 0.00 179.01 179.72 1sce h THR 60 N 0.05 1.53 -4.04 1.13 1.35 -1.95 -3.48 112.91 107.50 1sce h THR 60 Ca -0.06 -3.03 -0.21 0.00 -0.55 0.00 0.00 66.41 62.55 1sce h THR 60 Cb 1.29 2.67 0.09 0.00 -1.73 0.00 0.00 68.15 70.48 1sce h THR 60 CO 0.12 0.84 -0.43 0.61 -0.25 0.00 0.00 175.52 176.41 1sce n GLY 61 N 1.16 0.01 3.47 5.82 0.00 -0.05 -5.01 105.19 110.58 1sce n GLY 61 Ca 0.00 -0.13 -0.12 0.00 0.00 0.00 0.00 46.02 45.77 1sce n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1sce s THR 62 N -3.20 0.00 0.20 2.61 2.01 -1.23 -5.00 115.64 111.03 1sce s THR 62 Ca 0.14 0.00 -0.32 0.00 0.31 0.00 0.00 61.69 61.83 1sce s THR 62 Cb -0.06 -1.00 -0.15 0.00 0.01 0.00 0.00 72.50 71.30 1sce s THR 62 CO 0.43 0.00 1.24 0.18 -0.69 0.00 0.00 174.62 175.79 1sce n LEU 63 N -0.07 2.13 -4.93 4.42 4.77 -1.26 0.22 117.00 122.28 1sce n LEU 63 Ca -0.15 1.14 -0.30 0.00 -0.03 0.00 0.00 56.01 56.68 1sce n LEU 63 Cb 0.62 -1.30 0.18 0.00 -2.33 0.00 0.00 43.42 40.59 1sce n LEU 63 CO 0.14 -1.00 0.87 0.00 -1.33 0.00 0.00 177.39 176.06 1sce s ARG 64 N -0.46 0.79 -0.11 3.23 1.70 -0.44 -4.60 118.95 119.05 1sce s ARG 64 Ca 0.70 -0.35 -0.30 0.00 -0.47 0.00 0.00 55.73 55.32 1sce s ARG 64 Cb -0.77 -1.86 -0.03 0.00 -0.57 0.00 0.00 34.95 31.73 1sce s ARG 64 CO 0.52 -2.33 1.28 0.42 -1.08 0.00 0.00 175.30 174.11 1sce s ILE 65 N -3.85 4.18 -0.01 4.99 1.01 -1.26 -4.95 121.20 121.31 1sce s ILE 65 Ca 0.73 1.46 -0.09 0.00 0.00 0.00 0.00 60.65 62.75 1sce s ILE 65 Cb -0.05 -3.94 -0.05 0.00 0.01 0.00 0.00 42.46 38.43 1sce s ILE 65 CO 0.53 -0.08 0.29 -0.76 0.00 0.00 0.00 174.94 174.92 1sce s LEU 66 N 3.04 4.39 0.84 2.97 1.43 -1.26 -5.10 118.68 125.00 1sce s LEU 66 Ca 0.57 0.66 -0.12 0.00 -1.03 0.00 0.00 54.13 54.21 1sce s LEU 66 Cb -0.24 -2.59 0.09 0.00 0.03 0.00 0.00 46.19 43.48 1sce s LEU 66 CO 0.19 0.28 1.14 -1.10 0.23 0.00 0.00 176.35 177.09 1sce s GLN 67 N -1.50 1.76 0.13 1.70 -1.52 -1.26 -4.65 119.66 114.31 1sce s GLN 67 Ca 0.25 0.31 -0.28 0.00 -1.95 0.00 0.00 55.36 53.69 1sce s GLN 67 Cb -0.14 -1.91 -0.08 0.00 -0.22 0.00 0.00 33.01 30.67 1sce s GLN 67 CO 0.14 -1.77 1.48 1.49 -0.25 0.00 0.00 175.29 176.37 1sce h GLU 68 N -1.19 -0.15 -0.00 2.91 4.81 -1.96 0.77 114.58 119.78 1sce h GLU 68 Ca -0.48 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.76 1sce h GLU 68 Cb 1.31 0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.73 1sce h GLU 68 CO 0.63 -0.10 0.00 0.93 -0.73 0.00 0.00 179.01 179.75 1sce h GLU 69 N -0.15 0.00 -0.06 1.92 4.39 -1.99 -2.06 114.58 116.62 1sce h GLU 69 Ca 0.11 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.63 1sce h GLU 69 Cb 0.43 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1sce h GLU 69 CO -0.70 0.00 -0.65 0.93 -1.16 0.00 0.00 179.01 177.42 1sce h GLU 70 N 0.00 0.55 0.00 2.33 5.08 -1.20 -2.55 114.58 118.79 1sce h GLU 70 Ca 0.00 -0.51 -0.12 0.00 -1.00 0.00 0.00 59.36 57.72 1sce h GLU 70 Cb 0.01 0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 1sce h GLU 70 CO -0.00 1.14 -0.59 0.11 -1.00 0.00 0.00 179.01 178.66 1sce h TRP 71 N 0.15 0.00 -0.31 4.33 5.08 -0.88 -2.85 115.95 121.47 1sce h TRP 71 Ca -0.06 0.00 -0.09 0.00 1.08 0.00 0.00 58.89 59.82 1sce h TRP 71 Cb 1.32 0.00 -0.02 0.00 -3.00 0.00 0.00 29.16 27.46 1sce h TRP 71 CO 0.12 0.59 -0.18 0.00 -1.28 0.00 0.00 178.44 177.69 1sce h ARG 72 N 0.00 0.56 -0.90 0.12 3.08 -1.44 -2.26 114.38 113.54 1sce h ARG 72 Ca -0.01 -0.19 0.02 0.00 0.07 0.00 0.00 59.98 59.87 1sce h ARG 72 Cb 1.21 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 31.17 1sce h ARG 72 CO 0.08 0.71 0.59 0.78 -1.07 0.00 0.00 179.97 181.06 1sce h GLY 73 N 0.98 1.27 1.39 0.04 0.00 -1.22 -1.32 103.07 104.21 1sce h GLY 73 Ca 0.08 -0.46 0.00 0.00 0.00 0.00 0.00 47.33 46.95 1sce h GLY 73 CO 0.04 0.44 0.00 1.04 0.00 0.00 0.00 176.54 178.06 1sce n LEU 74 N -4.41 0.00 0.00 3.11 4.77 -0.86 -4.85 117.00 114.76 1sce n LEU 74 Ca 0.11 0.19 0.00 0.00 -0.03 0.00 0.00 56.01 56.28 1sce n LEU 74 Cb 0.05 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 40.94 1sce n LEU 74 CO 0.36 -0.09 0.00 0.61 -1.33 0.00 0.00 177.39 176.94 1sce n GLY 75 N 0.14 0.88 3.76 -0.72 0.00 -0.50 -4.88 105.19 103.88 1sce n GLY 75 Ca 0.10 -0.19 -0.36 0.00 0.00 0.00 0.00 46.02 45.57 1sce n GLY 75 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1sce s ILE 76 N -2.00 5.34 -0.06 -0.61 1.01 -1.16 -4.95 121.20 118.77 1sce s ILE 76 Ca 0.00 0.44 0.03 0.00 0.00 0.00 0.00 60.65 61.12 1sce s ILE 76 Cb 0.00 -3.56 0.00 0.00 0.01 0.00 0.00 42.46 38.91 1sce s ILE 76 CO 0.00 0.46 -0.16 0.28 0.00 0.00 0.00 174.94 175.52 1sce s THR 77 N 0.04 1.35 -0.02 2.92 -1.32 -1.26 -4.35 115.64 113.00 1sce s THR 77 Ca 0.15 -0.64 -0.29 0.00 -1.21 0.00 0.00 61.69 59.69 1sce s THR 77 Cb -0.13 -1.19 0.11 0.00 -1.51 0.00 0.00 72.50 69.79 1sce s THR 77 CO 0.03 0.40 1.29 0.00 -2.21 0.00 0.00 174.62 174.14 1sce s GLN 78 N 0.29 0.38 0.20 7.08 -2.07 -1.26 -5.12 119.66 119.16 1sce s GLN 78 Ca -0.09 -0.23 -0.33 0.00 -1.82 0.00 0.00 55.36 52.89 1sce s GLN 78 Cb -0.13 0.12 -0.14 0.00 -1.09 0.00 0.00 33.01 31.77 1sce s GLN 78 CO 0.03 -0.18 1.52 0.43 -1.32 0.00 0.00 175.29 175.77 1sce n SER 79 N -0.79 3.01 0.00 12.60 7.64 -1.26 -4.82 113.62 130.00 1sce n SER 79 Ca -0.03 1.11 0.04 0.00 1.01 0.00 0.00 58.87 61.00 1sce n SER 79 Cb 0.61 -1.44 0.24 0.00 -1.01 0.00 0.00 64.21 62.61 1sce n SER 79 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1sce n LEU 80 N 2.88 0.00 0.05 -3.43 -0.00 -1.26 -2.36 117.00 112.88 1sce n LEU 80 Ca 0.15 0.00 0.13 0.00 -0.00 0.00 0.00 56.01 56.29 1sce n LEU 80 Cb 0.30 0.00 0.46 0.00 -0.00 0.00 0.00 43.42 44.18 1sce n LEU 80 CO 0.63 0.00 0.82 0.61 -0.00 0.00 0.00 177.39 179.45 1sce n GLY 81 N -0.23 -1.55 3.73 1.47 0.00 -1.26 -4.81 105.19 102.54 1sce n GLY 81 Ca 0.06 -0.11 -0.41 0.00 0.00 0.00 0.00 46.02 45.56 1sce n GLY 81 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1sce s TRP 82 N -3.05 3.37 -0.08 1.61 0.52 -1.00 -5.03 118.94 115.28 1sce s TRP 82 Ca 0.12 1.33 0.04 0.00 0.02 0.00 0.00 56.10 57.60 1sce s TRP 82 Cb 0.16 -3.49 -0.01 0.00 -1.15 0.00 0.00 33.47 28.98 1sce s TRP 82 CO 0.59 -1.46 -0.20 -2.00 0.02 0.00 0.00 176.95 173.89 1sce s GLU 83 N 0.01 2.85 0.52 4.98 2.12 -1.26 -4.96 118.70 122.96 1sce s GLU 83 Ca 0.55 -0.82 -0.18 0.00 0.36 0.00 0.00 54.97 54.89 1sce s GLU 83 Cb -0.34 -2.34 -0.07 0.00 0.26 0.00 0.00 34.13 31.65 1sce s GLU 83 CO 0.36 0.33 1.01 1.41 -0.54 0.00 0.00 175.26 177.83 1sce s MET 84 N -0.01 3.78 0.25 4.30 -2.45 -1.26 -5.07 119.30 118.83 1sce s MET 84 Ca -0.07 1.13 -0.12 0.00 -1.25 0.00 0.00 55.69 55.38 1sce s MET 84 Cb -0.15 -2.10 -0.01 0.00 1.25 0.00 0.00 34.83 33.82 1sce s MET 84 CO 0.05 -0.42 0.47 1.52 1.05 0.00 0.00 175.02 177.69 1sce s TYR 85 N -2.38 0.39 0.04 4.11 -0.85 -1.26 -4.98 117.35 112.42 1sce s TYR 85 Ca 0.62 -0.74 -0.01 0.00 -0.52 0.00 0.00 57.07 56.42 1sce s TYR 85 Cb -0.13 0.17 -0.03 0.00 0.38 0.00 0.00 41.96 42.35 1sce s TYR 85 CO 0.28 -0.99 -0.03 -1.83 -1.52 0.00 0.00 175.55 171.46 1sce s GLU 86 N -4.01 0.49 -0.50 -3.49 -1.05 -1.26 -5.04 118.70 103.85 1sce s GLU 86 Ca 0.23 -0.98 -0.17 0.00 -0.15 0.00 0.00 54.97 53.90 1sce s GLU 86 Cb -0.01 0.16 0.07 0.00 -0.44 0.00 0.00 34.13 33.91 1sce s GLU 86 CO 0.09 -0.08 0.53 0.54 0.95 0.00 0.00 175.26 177.29 1sce s VAL 87 N -2.91 5.03 -0.05 1.83 0.11 -1.26 -5.05 120.40 118.11 1sce s VAL 87 Ca -0.02 -0.79 -0.15 0.00 -2.93 0.00 0.00 61.98 58.09 1sce s VAL 87 Cb 0.01 -4.24 -0.05 0.00 -1.53 0.00 0.00 36.38 30.57 1sce s VAL 87 CO -0.06 -0.73 0.41 -2.28 -3.33 0.00 0.00 175.10 169.11 1sce s HIS 88 N 2.19 3.65 0.34 1.54 2.46 -1.26 -5.08 115.29 119.12 1sce s HIS 88 Ca 0.10 0.92 -0.26 0.00 0.47 0.00 0.00 55.06 56.28 1sce s HIS 88 Cb -0.22 -2.35 -0.10 0.00 -0.13 0.00 0.00 32.58 29.78 1sce s HIS 88 CO 0.09 0.49 0.99 0.08 -2.47 0.00 0.00 174.74 173.92 1sce s VAL 89 N -0.50 3.98 1.03 0.89 1.01 -1.26 -5.03 120.40 120.52 1sce s VAL 89 Ca 0.23 1.66 -0.12 0.00 0.00 0.00 0.00 61.98 63.76 1sce s VAL 89 Cb -0.16 -3.93 0.21 0.00 0.00 0.00 0.00 36.38 32.50 1sce s VAL 89 CO 0.11 0.15 1.08 -2.84 0.00 0.00 0.00 175.10 173.60 1sce s PRO 90 N -2.07 0.17 0.65 2.72 0.02 -1.26 -4.99 135.00 130.24 1sce s PRO 90 Ca 0.51 1.09 -0.16 0.00 0.02 0.00 0.00 61.00 62.46 1sce s PRO 90 Cb -0.21 -1.66 -0.01 0.00 0.02 0.00 0.00 34.50 32.64 1sce s PRO 90 CO 0.27 -3.06 1.15 -1.21 -0.33 0.00 0.00 177.00 173.82 1sce s GLU 91 N -4.62 2.76 0.38 5.54 0.41 -1.26 -4.92 118.70 116.99 1sce s GLU 91 Ca 0.67 1.59 0.15 0.00 -0.41 0.00 0.00 54.97 56.96 1sce s GLU 91 Cb -0.23 -1.93 1.00 0.00 -1.78 0.00 0.00 34.13 31.20 1sce s GLU 91 CO 0.61 -1.31 1.79 -1.35 -0.49 0.00 0.00 175.26 174.51 1sce h PRO 92 N 0.29 0.48 0.00 0.39 0.11 -2.07 -0.87 132.00 130.33 1sce h PRO 92 Ca -0.48 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1sce h PRO 92 Cb 1.27 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1sce h PRO 92 CO 0.54 0.32 0.00 -2.39 -0.21 0.00 0.00 178.00 176.25 1sce n HIS 93 N -4.64 0.00 -4.34 0.65 1.44 -1.26 -4.69 115.22 102.38 1sce n HIS 93 Ca 0.23 0.00 -0.34 0.00 -2.01 0.00 0.00 57.72 55.61 1sce n HIS 93 Cb 0.75 0.00 -0.14 0.00 0.12 0.00 0.00 29.99 30.72 1sce n HIS 93 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 1sce s ILE 94 N -2.00 3.01 -0.14 0.61 1.01 -0.33 -5.11 121.20 118.26 1sce s ILE 94 Ca 0.11 -0.64 -0.01 0.00 0.00 0.00 0.00 60.65 60.10 1sce s ILE 94 Cb 0.05 -2.31 -0.02 0.00 0.01 0.00 0.00 42.46 40.19 1sce s ILE 94 CO 0.08 0.49 -0.09 -0.76 0.00 0.00 0.00 174.94 174.65 1sce s LEU 95 N 0.93 2.93 -0.21 2.97 1.43 -1.26 -4.82 118.68 120.65 1sce s LEU 95 Ca -0.02 -0.24 -0.11 0.00 -1.03 0.00 0.00 54.13 52.73 1sce s LEU 95 Cb -0.15 -1.68 -0.05 0.00 0.03 0.00 0.00 46.19 44.35 1sce s LEU 95 CO -0.01 0.18 0.16 -0.76 0.23 0.00 0.00 176.35 176.15 1sce s LEU 96 N 0.30 4.18 0.07 1.79 1.02 -1.26 -5.09 118.68 119.69 1sce s LEU 96 Ca -0.08 0.22 0.05 0.00 0.02 0.00 0.00 54.13 54.35 1sce s LEU 96 Cb -0.15 -2.13 -0.03 0.00 0.02 0.00 0.00 46.19 43.90 1sce s LEU 96 CO 0.05 0.13 -0.15 -0.36 0.02 0.00 0.00 176.35 176.03 1sce s PHE 97 N 0.63 1.28 0.12 0.29 0.08 -1.26 -5.16 117.98 113.96 1sce s PHE 97 Ca 0.09 -0.44 0.04 0.00 0.12 0.00 0.00 56.93 56.73 1sce s PHE 97 Cb -0.12 -0.72 -0.04 0.00 -0.57 0.00 0.00 43.02 41.57 1sce s PHE 97 CO 0.01 0.07 -0.09 -1.59 -0.10 0.00 0.00 175.22 173.52 1sce s LYS 98 N -1.67 0.95 -0.19 0.44 -2.85 -1.26 -5.16 119.74 110.01 1sce s LYS 98 Ca -0.01 -1.36 -0.11 0.00 -1.00 0.00 0.00 55.97 53.50 1sce s LYS 98 Cb -0.10 -0.49 0.06 0.00 -2.06 0.00 0.00 37.83 35.24 1sce s LYS 98 CO 0.02 0.05 0.46 0.50 0.10 0.00 0.00 175.35 176.49 1sce s ARG 99 N -3.56 0.46 0.00 1.78 3.52 -1.26 -5.08 118.95 114.81 1sce s ARG 99 Ca 0.13 0.87 0.00 0.00 -0.13 0.00 0.00 55.73 56.60 1sce s ARG 99 Cb 0.02 0.01 0.00 0.00 -1.56 0.00 0.00 34.95 33.42 1sce s ARG 99 CO -0.01 -0.15 0.32 -1.91 -0.81 0.00 0.00 175.30 172.74 1sce n GLU 100 N 4.23 0.00 -4.15 5.12 2.13 -1.26 -4.86 120.64 121.86 1sce n GLU 100 Ca -0.22 0.10 -0.36 0.00 0.66 0.00 0.00 57.16 57.33 1sce n GLU 100 Cb 0.56 -0.87 -0.07 0.00 0.27 0.00 0.00 31.44 31.33 1sce n GLU 100 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1sce n LYS 101 N -0.79 -0.98 -0.36 5.31 4.76 -1.26 -5.37 118.16 119.47 1sce n LYS 101 Ca 0.00 0.12 0.00 0.00 -2.87 0.00 0.00 58.31 55.56 1sce n LYS 101 Cb 0.00 -4.44 0.00 0.00 -1.84 0.00 0.00 35.03 28.75 1sce n LYS 101 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63