#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2eei s SER 2 N 0.00 6.83 -0.32 1.61 0.01 -1.26 -4.99 113.70 115.58 2eei s SER 2 Ca 0.00 1.96 -0.05 0.00 1.31 0.00 0.00 55.95 59.18 2eei s SER 2 Cb 0.00 -2.54 0.04 0.00 0.21 0.00 0.00 66.02 63.73 2eei s SER 2 CO 0.00 -0.81 0.06 -0.94 0.41 0.00 0.00 173.24 171.97 2eei s SER 3 N 2.44 5.15 0.00 2.44 1.04 -1.26 -4.86 113.70 118.65 2eei s SER 3 Ca 0.63 -1.17 0.00 0.00 0.48 0.00 0.00 55.95 55.89 2eei s SER 3 Cb -0.28 -1.81 0.00 0.00 0.10 0.00 0.00 66.02 64.03 2eei s SER 3 CO 0.22 -0.30 0.00 0.61 0.98 0.00 0.00 173.24 174.75 2eei n GLY 4 N 4.74 -1.15 3.14 7.32 0.00 -1.26 -5.15 105.19 112.83 2eei n GLY 4 Ca -0.13 0.43 -0.33 0.00 0.00 0.00 0.00 46.02 46.00 2eei n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2eei s SER 5 N 0.00 3.21 -0.29 1.61 1.04 -1.26 -5.07 113.70 112.93 2eei s SER 5 Ca 0.00 -0.62 -0.40 0.00 0.48 0.00 0.00 55.95 55.41 2eei s SER 5 Cb 0.00 -1.49 -0.15 0.00 0.10 0.00 0.00 66.02 64.48 2eei s SER 5 CO 0.00 0.02 1.79 -0.24 0.98 0.00 0.00 173.24 175.78 2eei n SER 6 N 4.51 2.34 0.00 7.02 2.88 -1.26 -4.94 113.62 124.17 2eei n SER 6 Ca -0.21 1.03 0.00 0.00 -1.33 0.00 0.00 58.87 58.36 2eei n SER 6 Cb 0.50 -1.14 0.00 0.00 -0.75 0.00 0.00 64.21 62.82 2eei n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2eei n GLY 7 N 4.43 1.17 0.44 0.46 0.00 -1.26 -4.99 105.19 105.45 2eei n GLY 7 Ca 0.28 -1.05 -0.17 0.00 0.00 0.00 0.00 46.02 45.08 2eei n GLY 7 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 2eei h GLN 8 N 0.00 -1.06 0.00 1.61 1.08 -2.02 -3.45 115.11 111.27 2eei h GLN 8 Ca 0.00 0.07 -0.27 0.00 -1.45 0.00 0.00 58.65 57.00 2eei h GLN 8 Cb 0.00 0.24 0.14 0.00 -0.05 0.00 0.00 27.48 27.81 2eei h GLN 8 CO 0.00 -0.71 0.08 -0.35 -0.95 0.00 0.00 178.83 176.90 2eei n PRO 9 N -5.48 -2.50 -3.83 1.46 -0.04 -1.26 -5.03 135.00 118.33 2eei n PRO 9 Ca -0.14 -1.20 -0.36 0.00 -0.04 0.00 0.00 63.50 61.76 2eei n PRO 9 Cb 0.43 -1.13 -0.12 0.00 -0.04 0.00 0.00 33.50 32.65 2eei n PRO 9 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 2eei s ARG 10 N -4.70 3.78 -0.43 0.54 3.52 -1.14 -4.99 118.95 115.52 2eei s ARG 10 Ca 0.49 -0.42 -0.28 0.00 -0.13 0.00 0.00 55.73 55.39 2eei s ARG 10 Cb -0.05 -3.33 0.02 0.00 -1.56 0.00 0.00 34.95 30.04 2eei s ARG 10 CO 0.37 -0.05 1.05 -1.17 -0.81 0.00 0.00 175.30 174.69 2eei s LEU 11 N 1.27 3.82 -0.44 -0.88 1.98 -1.26 -3.50 118.68 119.67 2eei s LEU 11 Ca 0.05 0.52 -0.17 0.00 -2.89 0.00 0.00 54.13 51.64 2eei s LEU 11 Cb -0.15 -3.43 0.03 0.00 0.66 0.00 0.00 46.19 43.31 2eei s LEU 11 CO 0.04 -1.08 0.46 0.00 -1.89 0.00 0.00 176.35 173.88 2eei s TYR 13 N 2.18 3.09 0.10 0.00 5.04 -1.26 0.29 117.35 126.79 2eei s TYR 13 Ca 0.12 -0.46 -0.14 0.00 -2.44 0.00 0.00 57.07 54.15 2eei s TYR 13 Cb -0.18 -3.36 -0.06 0.00 0.35 0.00 0.00 41.96 38.71 2eei s TYR 13 CO 0.13 -0.93 0.49 -0.51 -1.34 0.00 0.00 175.55 173.39 2eei s LEU 14 N 2.49 4.38 -0.04 6.97 2.01 -0.72 -4.79 118.68 128.97 2eei s LEU 14 Ca 0.15 1.00 -0.02 0.00 0.01 0.00 0.00 54.13 55.27 2eei s LEU 14 Cb -0.18 -3.07 0.03 0.00 0.01 0.00 0.00 46.19 42.98 2eei s LEU 14 CO 0.13 0.17 0.05 -0.69 1.01 0.00 0.00 176.35 177.01 2eei s VAL 15 N -1.37 -0.02 -0.05 -1.59 1.01 -1.26 -1.80 120.40 115.32 2eei s VAL 15 Ca 0.34 0.37 -0.35 0.00 0.00 0.00 0.00 61.98 62.34 2eei s VAL 15 Cb -0.15 -0.22 -0.13 0.00 0.00 0.00 0.00 36.38 35.88 2eei s VAL 15 CO 0.18 0.19 1.76 0.29 0.00 0.00 0.00 175.10 177.52 2eei n LYS 16 N 5.24 1.96 0.03 2.72 5.02 -1.16 -4.85 118.16 127.14 2eei n LYS 16 Ca -0.04 0.72 0.00 0.00 -2.02 0.00 0.00 58.31 56.96 2eei n LYS 16 Cb 0.50 -2.51 0.00 0.00 -0.02 0.00 0.00 35.03 33.00 2eei n LYS 16 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 2eei n GLU 17 N 5.47 0.00 -4.39 1.97 1.02 -1.26 -5.02 120.64 118.42 2eei n GLU 17 Ca 0.22 0.00 -0.21 0.00 -0.02 0.00 0.00 57.16 57.14 2eei n GLU 17 Cb 0.26 -0.26 -0.16 0.00 -0.02 0.00 0.00 31.44 31.26 2eei n GLU 17 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 2eei s GLY 18 N -3.68 0.58 0.00 0.62 0.00 -1.26 -5.06 107.32 98.51 2eei s GLY 18 Ca 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 44.72 44.43 2eei s GLY 18 CO 0.00 0.08 0.00 0.61 0.00 0.00 0.00 173.10 173.79 2eei n GLY 19 N 3.58 2.00 3.93 0.20 0.00 -1.26 -4.48 105.19 109.16 2eei n GLY 19 Ca -0.21 0.48 -0.27 0.00 0.00 0.00 0.00 46.02 46.03 2eei n GLY 19 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2eei s SER 20 N -4.00 4.52 0.00 1.61 1.04 -1.26 -5.05 113.70 110.57 2eei s SER 20 Ca 0.00 0.46 0.00 0.00 0.48 0.00 0.00 55.95 56.89 2eei s SER 20 Cb 0.00 -0.99 0.00 0.00 0.10 0.00 0.00 66.02 65.13 2eei s SER 20 CO 0.00 -1.81 0.53 -1.22 0.98 0.00 0.00 173.24 171.72 2eei n TYR 21 N -3.10 0.00 0.00 5.02 4.01 -1.26 -4.76 117.16 117.07 2eei n TYR 21 Ca 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.83 2eei n TYR 21 Cb 0.60 -0.40 0.00 0.00 -0.31 0.00 0.00 39.34 39.23 2eei n TYR 21 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 2eei n GLY 22 N 0.34 0.00 3.52 2.72 0.00 -1.26 -3.22 105.19 107.28 2eei n GLY 22 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 2eei n GLY 22 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2eei s PHE 23 N 0.00 -0.14 0.21 1.61 -0.12 -1.26 -1.25 117.98 117.03 2eei s PHE 23 Ca 0.00 -0.20 0.05 0.00 -0.05 0.00 0.00 56.93 56.73 2eei s PHE 23 Cb 0.00 0.40 -0.05 0.00 -0.63 0.00 0.00 43.02 42.74 2eei s PHE 23 CO 0.00 -0.91 -0.06 0.45 -0.05 0.00 0.00 175.22 174.65 2eei s SER 24 N -2.87 2.07 -0.01 1.98 0.15 -1.05 -4.98 113.70 108.99 2eei s SER 24 Ca 0.09 -1.13 0.02 0.00 0.70 0.00 0.00 55.95 55.63 2eei s SER 24 Cb -0.01 -0.04 -0.00 0.00 -1.71 0.00 0.00 66.02 64.25 2eei s SER 24 CO -0.03 -0.39 -0.08 -0.76 1.20 0.00 0.00 173.24 173.18 2eei s LEU 25 N -3.29 1.97 0.06 3.45 1.43 -1.26 -3.20 118.68 117.84 2eei s LEU 25 Ca 0.24 -0.14 0.01 0.00 -1.03 0.00 0.00 54.13 53.21 2eei s LEU 25 Cb 0.04 -0.42 -0.03 0.00 0.03 0.00 0.00 46.19 45.81 2eei s LEU 25 CO 0.07 0.09 -0.06 -1.59 0.23 0.00 0.00 176.35 175.09 2eei s LYS 26 N -0.12 0.60 -0.15 1.70 -2.85 -1.24 -5.01 119.74 112.68 2eei s LYS 26 Ca 0.02 -1.00 -0.02 0.00 -1.00 0.00 0.00 55.97 53.97 2eei s LYS 26 Cb -0.04 -0.10 -0.02 0.00 -2.06 0.00 0.00 37.83 35.61 2eei s LYS 26 CO -0.00 -0.02 -0.09 0.95 0.10 0.00 0.00 175.35 176.29 2eei s THR 27 N -2.58 3.39 -0.12 3.79 -4.23 -1.26 -3.99 115.64 110.64 2eei s THR 27 Ca -0.01 -0.54 -0.03 0.00 -1.18 0.00 0.00 61.69 59.93 2eei s THR 27 Cb -0.02 -2.46 -0.03 0.00 1.34 0.00 0.00 72.50 71.33 2eei s THR 27 CO -0.03 0.51 0.00 -0.69 -0.54 0.00 0.00 174.62 173.87 2eei s VAL 28 N 0.43 4.31 -0.01 2.29 1.01 -1.26 -5.04 120.40 122.13 2eei s VAL 28 Ca -0.07 -0.23 -0.13 0.00 0.00 0.00 0.00 61.98 61.55 2eei s VAL 28 Cb -0.15 -2.85 -0.07 0.00 0.00 0.00 0.00 36.38 33.31 2eei s VAL 28 CO 0.04 0.56 0.76 -0.61 0.00 0.00 0.00 175.10 175.85 2eei h GLN 29 N 5.71 -0.43 -1.03 2.72 5.75 -1.99 -3.22 115.11 122.61 2eei h GLN 29 Ca -0.45 0.03 0.28 0.00 -0.15 0.00 0.00 58.65 58.36 2eei h GLN 29 Cb 1.19 0.10 -0.06 0.00 1.07 0.00 0.00 27.48 29.77 2eei h GLN 29 CO 0.59 -0.29 0.71 0.78 -2.65 0.00 0.00 178.83 177.96 2eei h GLY 30 N -0.70 0.52 -0.89 2.39 0.00 -2.04 -3.41 103.07 98.93 2eei h GLY 30 Ca -0.05 -0.09 -0.44 0.00 0.00 0.00 0.00 47.33 46.76 2eei h GLY 30 CO 0.08 -0.05 -0.17 0.28 0.00 0.00 0.00 176.54 176.68 2eei n LYS 31 N -4.39 0.79 -4.16 4.80 5.02 -1.22 -5.15 118.16 113.85 2eei n LYS 31 Ca 0.23 -2.67 -0.12 0.00 -2.02 0.00 0.00 58.31 53.73 2eei n LYS 31 Cb 0.98 0.14 -0.10 0.00 -0.02 0.00 0.00 35.03 36.03 2eei n LYS 31 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2eei s LYS 32 N -3.90 0.80 0.08 1.97 -2.85 -1.26 -4.60 119.74 109.98 2eei s LYS 32 Ca 0.32 -1.21 0.00 0.00 -1.00 0.00 0.00 55.97 54.09 2eei s LYS 32 Cb -0.03 -0.32 0.00 0.00 -2.06 0.00 0.00 37.83 35.43 2eei s LYS 32 CO 0.21 0.02 0.00 0.41 0.10 0.00 0.00 175.35 176.09 2eei n GLY 33 N 0.33 -2.97 3.93 0.59 0.00 -1.25 -4.92 105.19 100.89 2eei n GLY 33 Ca -0.15 -1.23 -0.26 0.00 0.00 0.00 0.00 46.02 44.39 2eei n GLY 33 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2eei s VAL 34 N -4.03 5.04 0.33 1.61 -7.23 -1.26 -4.62 120.40 110.24 2eei s VAL 34 Ca 0.00 -0.21 -0.13 0.00 -1.81 0.00 0.00 61.98 59.84 2eei s VAL 34 Cb 0.00 -3.84 0.02 0.00 0.56 0.00 0.00 36.38 33.12 2eei s VAL 34 CO 0.00 -0.60 0.64 -0.72 -0.31 0.00 0.00 175.10 174.11 2eei s TYR 35 N -2.39 0.36 0.16 2.82 -0.85 -1.26 -2.51 117.35 113.68 2eei s TYR 35 Ca 0.43 -0.83 -0.30 0.00 -0.52 0.00 0.00 57.07 55.85 2eei s TYR 35 Cb -0.10 0.45 -0.07 0.00 0.38 0.00 0.00 41.96 42.63 2eei s TYR 35 CO 0.37 -1.29 1.00 -1.64 -1.52 0.00 0.00 175.55 172.47 2eei s MET 36 N -3.10 4.69 0.00 -3.49 -1.94 -1.19 -3.68 119.30 110.59 2eei s MET 36 Ca 0.20 1.55 0.00 0.00 -1.71 0.00 0.00 55.69 55.73 2eei s MET 36 Cb -0.03 -3.33 0.00 0.00 2.01 0.00 0.00 34.83 33.48 2eei s MET 36 CO 0.13 0.22 0.00 -2.37 -0.01 0.00 0.00 175.02 172.99 2eei n THR 37 N 2.41 0.00 -3.94 2.05 5.66 -1.19 0.25 114.28 119.51 2eei n THR 37 Ca 0.02 0.00 -0.33 0.00 -3.05 0.00 0.00 64.05 60.68 2eei n THR 37 Cb 0.48 -1.11 -0.14 0.00 -1.55 0.00 0.00 70.33 68.01 2eei n THR 37 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 2eei s ASP 38 N -4.73 4.86 -0.48 1.09 2.15 -1.26 -4.72 116.67 113.58 2eei s ASP 38 Ca 0.00 -1.78 -0.19 0.00 0.43 0.00 0.00 52.55 51.01 2eei s ASP 38 Cb 0.00 -1.68 0.04 0.00 -0.30 0.00 0.00 42.92 40.98 2eei s ASP 38 CO 0.00 -0.36 0.61 -0.63 -0.17 0.00 0.00 175.17 174.63 2eei s ILE 39 N 1.08 4.87 0.20 4.11 -1.09 -1.26 -2.54 121.20 126.56 2eei s ILE 39 Ca 0.03 -0.27 -0.32 0.00 -2.23 0.00 0.00 60.65 57.86 2eei s ILE 39 Cb -0.20 -4.24 -0.12 0.00 -1.58 0.00 0.00 42.46 36.32 2eei s ILE 39 CO -0.05 -0.70 1.74 -0.89 -1.23 0.00 0.00 174.94 173.81 2eei s THR 40 N 2.66 2.08 0.80 2.92 2.01 -0.38 -4.93 115.64 120.80 2eei s THR 40 Ca 0.17 0.02 -0.11 0.00 0.31 0.00 0.00 61.69 62.08 2eei s THR 40 Cb -0.17 -3.01 0.07 0.00 0.01 0.00 0.00 72.50 69.40 2eei s THR 40 CO 0.14 0.00 1.09 -2.16 -0.69 0.00 0.00 174.62 173.01 2eei s PRO 41 N 1.38 2.01 -1.18 4.92 0.04 -1.26 -3.64 135.00 137.27 2eei s PRO 41 Ca 0.76 1.09 -0.06 0.00 0.04 0.00 0.00 61.00 62.83 2eei s PRO 41 Cb -0.49 -1.87 0.06 0.00 0.04 0.00 0.00 34.50 32.23 2eei s PRO 41 CO 0.33 -1.79 0.14 0.00 0.04 0.00 0.00 177.00 175.71 2eei n GLN 42 N -3.61 -0.90 -0.63 4.56 10.64 -1.26 -4.86 117.38 121.32 2eei n GLN 42 Ca 0.09 0.08 0.00 0.00 -1.83 0.00 0.00 57.00 55.33 2eei n GLN 42 Cb 0.54 -2.80 0.00 0.00 -0.86 0.00 0.00 30.24 27.12 2eei n GLN 42 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 2eei n GLY 43 N -1.72 6.31 0.12 2.61 0.00 -1.24 -5.01 105.19 106.25 2eei n GLY 43 Ca -0.13 -1.96 -0.13 0.00 0.00 0.00 0.00 46.02 43.80 2eei n GLY 43 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2eei h VAL 44 N 0.31 1.35 0.48 1.61 2.07 -1.84 -2.71 116.25 117.53 2eei h VAL 44 Ca 0.00 -1.26 -0.02 0.00 0.82 0.00 0.00 66.70 66.23 2eei h VAL 44 Cb 0.00 1.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.70 2eei h VAL 44 CO 0.00 0.36 -0.23 0.00 0.02 0.00 0.00 177.57 177.72 2eei h ALA 45 N 0.59 -1.03 -1.38 1.67 0.00 -1.78 0.91 119.26 118.26 2eei h ALA 45 Ca 0.02 -0.14 0.40 0.00 0.00 0.00 0.00 54.91 55.19 2eei h ALA 45 Cb 0.63 0.25 -0.08 0.00 0.00 0.00 0.00 17.79 18.60 2eei h ALA 45 CO 0.03 -0.98 0.96 1.98 0.00 0.00 0.00 179.25 181.24 2eei h MET 46 N -0.73 0.08 0.14 0.00 -1.53 -1.70 0.86 114.93 112.05 2eei h MET 46 Ca -0.07 -0.00 -0.28 0.00 -3.44 0.00 0.00 59.70 55.91 2eei h MET 46 Cb 0.50 -0.02 0.01 0.00 -0.55 0.00 0.00 31.60 31.54 2eei h MET 46 CO 0.11 0.05 -1.25 0.00 0.14 0.00 0.00 176.91 175.96 2eei h ARG 47 N 0.08 0.37 0.00 0.39 2.47 -1.27 -3.20 114.38 113.22 2eei h ARG 47 Ca 0.71 -0.58 0.00 0.00 -1.26 0.00 0.00 59.98 58.85 2eei h ARG 47 Cb 2.56 0.21 0.00 0.00 -1.65 0.00 0.00 29.97 31.09 2eei h ARG 47 CO -0.13 1.26 0.00 0.00 0.56 0.00 0.00 179.97 181.66 2eei h ALA 48 N 0.50 1.00 0.00 0.04 0.00 0.33 -3.46 119.26 117.67 2eei h ALA 48 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.75 2eei h ALA 48 Cb 1.95 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.74 2eei h ALA 48 CO 0.22 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.88 2eei n GLY 49 N -0.47 1.33 3.55 0.00 0.00 -0.70 -4.60 105.19 104.31 2eei n GLY 49 Ca -0.00 -0.36 -0.34 0.00 0.00 0.00 0.00 46.02 45.32 2eei n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2eei s VAL 50 N -2.00 4.32 0.41 1.61 0.11 -1.17 -4.98 120.40 118.71 2eei s VAL 50 Ca 0.00 -0.20 0.08 0.00 -2.93 0.00 0.00 61.98 58.93 2eei s VAL 50 Cb 0.00 -2.93 -0.02 0.00 -1.53 0.00 0.00 36.38 31.90 2eei s VAL 50 CO 0.00 0.47 0.38 -1.48 -3.33 0.00 0.00 175.10 171.14 2eei s LEU 51 N 0.46 3.42 0.83 2.54 0.05 -1.26 -4.35 118.68 120.38 2eei s LEU 51 Ca -0.00 -0.71 -0.12 0.00 0.05 0.00 0.00 54.13 53.35 2eei s LEU 51 Cb -0.13 -2.10 0.10 0.00 -2.05 0.00 0.00 46.19 42.00 2eei s LEU 51 CO 0.02 -0.64 1.19 0.00 -0.55 0.00 0.00 176.35 176.37 2eei s ALA 52 N -2.45 2.55 -1.33 1.48 0.00 -1.26 -4.21 121.76 116.53 2eei s ALA 52 Ca 0.48 -0.70 -0.07 0.00 0.00 0.00 0.00 51.96 51.67 2eei s ALA 52 Cb -0.04 -2.95 0.01 0.00 0.00 0.00 0.00 23.12 20.14 2eei s ALA 52 CO 0.28 -1.80 0.94 -0.25 0.00 0.00 0.00 175.76 174.93 2eei n ASP 53 N -3.39 -6.03 -4.16 0.00 9.92 0.14 -4.89 116.55 108.13 2eei n ASP 53 Ca 0.09 -0.43 -0.34 0.00 -0.53 0.00 0.00 54.79 53.58 2eei n ASP 53 Cb 0.61 -4.72 -0.14 0.00 -0.64 0.00 0.00 41.12 36.23 2eei n ASP 53 CO 0.00 0.00 0.00 -1.81 0.13 0.00 0.00 177.20 175.52 2eei s ASP 54 N -3.12 4.42 0.26 -2.24 1.01 -1.25 -4.60 116.67 111.16 2eei s ASP 54 Ca 0.47 -1.06 -0.31 0.00 0.71 0.00 0.00 52.55 52.36 2eei s ASP 54 Cb -0.21 -1.64 -0.12 0.00 1.01 0.00 0.00 42.92 41.96 2eei s ASP 54 CO 0.58 -0.17 1.64 -2.28 0.21 0.00 0.00 175.17 175.15 2eei s HIS 55 N 1.26 2.80 0.09 4.23 5.65 -1.26 -3.20 115.29 124.86 2eei s HIS 55 Ca -0.03 0.62 -0.30 0.00 0.25 0.00 0.00 55.06 55.60 2eei s HIS 55 Cb -0.18 -4.10 -0.06 0.00 -1.18 0.00 0.00 32.58 27.06 2eei s HIS 55 CO -0.04 -3.87 1.12 -0.51 -0.65 0.00 0.00 174.74 170.79 2eei s LEU 56 N 0.07 4.42 -0.19 8.88 1.43 -1.05 -3.86 118.68 128.38 2eei s LEU 56 Ca 0.67 1.98 -0.00 0.00 -1.03 0.00 0.00 54.13 55.75 2eei s LEU 56 Cb -0.49 -3.59 -0.12 0.00 0.03 0.00 0.00 46.19 42.03 2eei s LEU 56 CO 0.43 -0.33 -0.18 -0.38 0.23 0.00 0.00 176.35 176.11 2eei n ILE 57 N 3.33 1.10 -3.63 -0.59 2.08 -0.26 -3.58 119.36 117.82 2eei n ILE 57 Ca 0.06 -0.40 -0.06 0.00 0.56 0.00 0.00 62.75 62.91 2eei n ILE 57 Cb 0.47 -1.28 -0.06 0.00 -0.75 0.00 0.00 39.64 38.03 2eei n ILE 57 CO 0.00 0.00 0.00 -1.83 0.56 0.00 0.00 176.55 175.28 2eei s GLU 58 N -2.38 0.31 -0.10 0.38 -1.05 -1.23 -2.30 118.70 112.33 2eei s GLU 58 Ca -0.26 0.22 0.02 0.00 -0.15 0.00 0.00 54.97 54.81 2eei s GLU 58 Cb 0.07 0.15 -0.01 0.00 -0.44 0.00 0.00 34.13 33.90 2eei s GLU 58 CO 0.43 -0.07 -0.18 0.08 0.95 0.00 0.00 175.26 176.47 2eei s VAL 59 N -0.41 2.67 -0.81 1.83 1.01 0.26 -2.40 120.40 122.55 2eei s VAL 59 Ca 0.04 -0.82 -0.10 0.00 0.00 0.00 0.00 61.98 61.10 2eei s VAL 59 Cb -0.03 -2.07 0.10 0.00 0.00 0.00 0.00 36.38 34.39 2eei s VAL 59 CO -0.07 0.55 0.26 -0.46 0.00 0.00 0.00 175.10 175.38 2eei n ASN 60 N 3.22 -1.26 -0.14 3.32 0.23 0.94 0.20 115.26 121.77 2eei n ASN 60 Ca -0.18 -0.30 0.00 0.00 -0.53 0.00 0.00 54.58 53.57 2eei n ASN 60 Cb 0.53 -1.16 0.00 0.00 -2.08 0.00 0.00 39.78 37.06 2eei n ASN 60 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2eei n GLY 61 N -0.72 0.91 2.71 4.83 0.00 -1.26 -4.93 105.19 106.73 2eei n GLY 61 Ca 0.05 -0.56 -0.30 0.00 0.00 0.00 0.00 46.02 45.21 2eei n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2eei s GLU 62 N -3.24 0.67 -0.28 1.61 0.41 0.53 -5.09 118.70 113.32 2eei s GLU 62 Ca 0.00 -1.05 -0.35 0.00 -0.41 0.00 0.00 54.97 53.16 2eei s GLU 62 Cb 0.00 -1.92 -0.12 0.00 -1.78 0.00 0.00 34.13 30.32 2eei s GLU 62 CO 0.00 -0.99 2.07 -1.71 -0.49 0.00 0.00 175.26 174.14 2eei n ASN 63 N 4.85 2.49 -0.82 -0.19 2.85 -1.26 -0.57 115.26 122.62 2eei n ASN 63 Ca -0.02 0.60 0.04 0.00 -0.11 0.00 0.00 54.58 55.09 2eei n ASN 63 Cb 0.42 -1.29 0.17 0.00 1.24 0.00 0.00 39.78 40.32 2eei n ASN 63 CO 0.00 0.00 0.00 1.33 -2.11 0.00 0.00 177.26 176.48 2eei n VAL 64 N 6.49 1.86 -0.12 3.44 0.24 -0.97 -4.78 118.33 124.49 2eei n VAL 64 Ca 0.35 -2.92 -0.07 0.00 -2.04 0.00 0.00 64.34 59.66 2eei n VAL 64 Cb 0.24 -0.06 0.01 0.00 -1.47 0.00 0.00 33.84 32.56 2eei n VAL 64 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 2eei h GLU 65 N 1.06 0.39 -0.11 7.34 5.08 -1.61 -3.09 114.58 123.64 2eei h GLU 65 Ca -0.02 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.23 2eei h GLU 65 Cb 1.17 -0.09 -0.07 0.00 0.50 0.00 0.00 28.75 30.26 2eei h GLU 65 CO 0.05 0.26 -0.56 -0.25 -1.00 0.00 0.00 179.01 177.51 2eei n ASP 66 N -4.92 2.16 -4.92 1.42 9.92 -1.26 -3.90 116.55 115.05 2eei n ASP 66 Ca 0.01 -3.85 -0.26 0.00 -0.53 0.00 0.00 54.79 50.16 2eei n ASP 66 Cb 0.08 -0.50 0.03 0.00 -0.64 0.00 0.00 41.12 40.10 2eei n ASP 66 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2eei s ALA 67 N -3.24 3.35 0.03 2.24 0.00 -1.17 -4.74 121.76 118.23 2eei s ALA 67 Ca 0.40 -0.78 -0.08 0.00 0.00 0.00 0.00 51.96 51.50 2eei s ALA 67 Cb 0.38 -2.54 -0.05 0.00 0.00 0.00 0.00 23.12 20.91 2eei s ALA 67 CO -0.06 -0.81 0.31 -1.12 0.00 0.00 0.00 175.76 174.09 2eei s SER 68 N -4.32 6.55 0.31 0.00 0.01 -1.26 -4.18 113.70 110.81 2eei s SER 68 Ca 0.54 0.64 0.10 0.00 1.31 0.00 0.00 55.95 58.55 2eei s SER 68 Cb -0.10 -2.12 0.96 0.00 0.21 0.00 0.00 66.02 64.96 2eei s SER 68 CO 0.44 0.23 1.43 1.57 0.41 0.00 0.00 173.24 177.33 2eei n HIS 69 N 1.09 0.82 -0.26 2.43 -0.00 -1.26 0.19 115.22 118.24 2eei n HIS 69 Ca -0.10 1.08 -0.05 0.00 0.46 0.00 0.00 57.72 59.11 2eei n HIS 69 Cb 0.53 -1.33 0.06 0.00 -0.12 0.00 0.00 29.99 29.12 2eei n HIS 69 CO 0.00 0.00 0.00 1.05 0.46 0.00 0.00 176.34 177.85 2eei h GLU 70 N 0.00 0.97 -0.82 1.57 4.11 -1.99 0.57 114.58 118.99 2eei h GLU 70 Ca 0.66 -0.08 -0.02 0.00 0.07 0.00 0.00 59.36 60.00 2eei h GLU 70 Cb 1.59 -0.21 -0.04 0.00 0.50 0.00 0.00 28.75 30.59 2eei h GLU 70 CO -0.78 0.67 0.45 0.93 0.07 0.00 0.00 179.01 180.35 2eei h GLU 71 N 0.98 1.15 0.26 1.06 5.08 0.18 -2.62 114.58 120.66 2eei h GLU 71 Ca 0.26 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 2eei h GLU 71 Cb -0.05 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 28.97 2eei h GLU 71 CO -0.05 0.85 -0.12 0.28 -1.00 0.00 0.00 179.01 178.96 2eei h VAL 72 N 1.14 0.00 -1.37 3.13 2.07 -0.90 -2.01 116.25 118.31 2eei h VAL 72 Ca 0.29 -0.31 0.46 0.00 0.82 0.00 0.00 66.70 67.96 2eei h VAL 72 Cb 0.04 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 29.69 2eei h VAL 72 CO -0.05 0.00 0.91 0.55 0.02 0.00 0.00 177.57 179.00 2eei n VAL 73 N -3.79 -0.20 -0.02 2.57 3.14 0.15 0.11 118.33 120.30 2eei n VAL 73 Ca -0.04 1.63 -0.16 0.00 -2.96 0.00 0.00 64.34 62.81 2eei n VAL 73 Cb 0.14 -2.68 -0.12 0.00 -1.06 0.00 0.00 33.84 30.12 2eei n VAL 73 CO 0.00 0.00 0.00 -0.33 -6.46 0.00 0.00 176.83 170.04 2eei h GLU 74 N 0.00 0.17 -0.55 1.45 5.08 -1.48 -2.54 114.58 116.71 2eei h GLU 74 Ca 0.83 -0.21 0.05 0.00 -1.00 0.00 0.00 59.36 59.03 2eei h GLU 74 Cb 2.78 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 32.07 2eei h GLU 74 CO -0.37 0.99 0.36 0.87 -1.00 0.00 0.00 179.01 179.87 2eei h LYS 75 N -0.56 0.52 0.05 2.33 1.57 0.16 -0.13 116.57 120.52 2eei h LYS 75 Ca -0.04 -0.03 -0.00 0.00 -1.87 0.00 0.00 60.65 58.70 2eei h LYS 75 Cb 1.11 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.30 2eei h LYS 75 CO 0.06 0.35 -0.03 0.28 -0.57 0.00 0.00 179.45 179.54 2eei h VAL 76 N 0.54 1.29 -0.67 0.50 2.07 -0.91 -2.20 116.25 116.88 2eei h VAL 76 Ca 0.23 -1.40 0.06 0.00 0.82 0.00 0.00 66.70 66.41 2eei h VAL 76 Cb 0.24 2.18 -0.05 0.00 -1.52 0.00 0.00 31.29 32.13 2eei h VAL 76 CO -0.06 0.34 0.38 0.11 0.02 0.00 0.00 177.57 178.35 2eei h LYS 77 N -0.72 0.68 -0.72 1.57 1.57 -1.13 -1.99 116.57 115.82 2eei h LYS 77 Ca -0.01 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.67 2eei h LYS 77 Cb 0.61 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.74 2eei h LYS 77 CO 0.01 0.45 0.20 0.87 -0.57 0.00 0.00 179.45 180.40 2eei h LYS 78 N 0.70 1.15 -0.72 3.15 1.57 -1.10 -3.06 116.57 118.25 2eei h LYS 78 Ca 0.30 -0.26 0.20 0.00 -1.87 0.00 0.00 60.65 59.02 2eei h LYS 78 Cb 0.18 -0.16 -0.13 0.00 0.08 0.00 0.00 32.23 32.20 2eei h LYS 78 CO -0.18 0.99 0.02 0.45 -0.57 0.00 0.00 179.45 180.16 2eei n SER 79 N -4.24 -0.08 0.00 0.86 2.88 -0.75 -4.86 113.62 107.43 2eei n SER 79 Ca 0.06 1.22 0.00 0.00 -1.33 0.00 0.00 58.87 58.82 2eei n SER 79 Cb 0.25 -0.45 0.00 0.00 -0.75 0.00 0.00 64.21 63.26 2eei n SER 79 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2eei n GLY 80 N -1.36 1.39 0.42 0.46 0.00 -1.16 -4.75 105.19 100.19 2eei n GLY 80 Ca 0.17 -0.77 -0.08 0.00 0.00 0.00 0.00 46.02 45.34 2eei n GLY 80 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2eei n SER 81 N 0.00 1.84 -4.67 1.61 7.64 -1.26 -4.97 113.62 113.81 2eei n SER 81 Ca 0.00 0.04 -0.30 0.00 1.01 0.00 0.00 58.87 59.62 2eei n SER 81 Cb 0.00 -0.20 -0.08 0.00 -1.01 0.00 0.00 64.21 62.91 2eei n SER 81 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 2eei s ARG 82 N -2.17 2.47 0.25 1.43 0.52 -1.26 -2.96 118.95 117.23 2eei s ARG 82 Ca -0.12 -0.87 0.01 0.00 -0.52 0.00 0.00 55.73 54.23 2eei s ARG 82 Cb 0.04 -2.50 -0.05 0.00 0.52 0.00 0.00 34.95 32.96 2eei s ARG 82 CO 0.17 0.53 0.11 0.14 0.02 0.00 0.00 175.30 176.28 2eei s VAL 83 N -1.29 0.39 -0.21 3.52 -7.23 -0.74 -4.89 120.40 109.94 2eei s VAL 83 Ca 0.25 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.40 2eei s VAL 83 Cb -0.12 -2.59 0.06 0.00 0.56 0.00 0.00 36.38 34.30 2eei s VAL 83 CO 0.17 0.00 0.02 -0.32 -0.31 0.00 0.00 175.10 174.66 2eei s MET 84 N -4.03 0.92 -0.21 4.82 1.75 -1.26 -1.75 119.30 119.54 2eei s MET 84 Ca 0.38 -0.63 -0.08 0.00 -1.25 0.00 0.00 55.69 54.11 2eei s MET 84 Cb 0.07 -2.24 -0.04 0.00 2.84 0.00 0.00 34.83 35.46 2eei s MET 84 CO 0.14 -0.66 0.09 -0.06 -0.65 0.00 0.00 175.02 173.88 2eei s PHE 85 N 1.71 3.24 -0.26 4.11 0.08 0.15 -0.04 117.98 126.97 2eei s PHE 85 Ca -0.01 0.03 0.02 0.00 0.12 0.00 0.00 56.93 57.09 2eei s PHE 85 Cb -0.18 -2.15 0.05 0.00 -0.57 0.00 0.00 43.02 40.18 2eei s PHE 85 CO -0.09 0.06 -0.10 -1.17 -0.10 0.00 0.00 175.22 173.82 2eei s LEU 86 N 0.71 3.35 0.34 -0.37 2.96 -1.01 0.63 118.68 125.29 2eei s LEU 86 Ca 0.04 -1.25 0.03 0.00 -0.22 0.00 0.00 54.13 52.74 2eei s LEU 86 Cb -0.13 -1.58 -0.05 0.00 0.50 0.00 0.00 46.19 44.93 2eei s LEU 86 CO 0.02 -0.17 0.08 -0.76 -1.32 0.00 0.00 176.35 174.20 2eei s LEU 87 N 1.17 2.06 0.01 -0.68 1.02 -1.23 -1.10 118.68 119.93 2eei s LEU 87 Ca -0.06 -1.47 0.02 0.00 0.02 0.00 0.00 54.13 52.64 2eei s LEU 87 Cb -0.19 -0.26 -0.04 0.00 0.02 0.00 0.00 46.19 45.73 2eei s LEU 87 CO -0.05 -0.72 -0.00 -0.69 0.02 0.00 0.00 176.35 174.90 2eei s VAL 88 N -3.32 4.10 0.16 -1.59 1.01 -1.25 -2.91 120.40 116.60 2eei s VAL 88 Ca 0.33 -0.66 -0.32 0.00 0.00 0.00 0.00 61.98 61.33 2eei s VAL 88 Cb 0.07 -2.84 -0.10 0.00 0.00 0.00 0.00 36.38 33.51 2eei s VAL 88 CO 0.15 0.35 1.61 -1.81 0.00 0.00 0.00 175.10 175.40 2eei s ASP 89 N -1.64 6.55 0.32 3.32 1.11 -1.26 -4.53 116.67 120.55 2eei s ASP 89 Ca 0.20 2.65 0.10 0.00 0.18 0.00 0.00 52.55 55.68 2eei s ASP 89 Cb -0.11 -2.59 0.95 0.00 1.07 0.00 0.00 42.92 42.24 2eei s ASP 89 CO 0.11 -0.86 1.64 0.07 1.18 0.00 0.00 175.17 177.31 2eei h LYS 90 N 7.02 0.21 -1.00 8.23 2.10 -1.90 0.23 116.57 131.46 2eei h LYS 90 Ca -0.43 -0.01 0.34 0.00 -2.00 0.00 0.00 60.65 58.55 2eei h LYS 90 Cb 1.20 -0.05 -0.18 0.00 -0.90 0.00 0.00 32.23 32.31 2eei h LYS 90 CO 0.92 0.14 0.29 0.93 -2.00 0.00 0.00 179.45 179.73 2eei h GLU 91 N 0.21 0.01 0.07 0.07 3.07 -1.96 0.03 114.58 116.08 2eei h GLU 91 Ca 0.67 -0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 59.34 2eei h GLU 91 Cb 1.50 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 29.40 2eei h GLU 91 CO -0.67 0.01 -0.99 1.15 -1.40 0.00 0.00 179.01 177.10 2eei h THR 92 N 0.01 1.23 -0.59 1.13 2.02 -0.92 -3.46 112.91 112.32 2eei h THR 92 Ca 0.72 -2.35 -0.77 0.00 0.77 0.00 0.00 66.41 64.78 2eei h THR 92 Cb 1.73 2.81 -0.02 0.00 -1.74 0.00 0.00 68.15 70.93 2eei h THR 92 CO -0.84 0.59 1.16 -0.67 0.37 0.00 0.00 175.52 176.13 2eei n ASP 93 N -4.22 1.30 -4.37 4.18 -0.08 -0.01 -4.64 116.55 108.72 2eei n ASP 93 Ca -0.22 0.78 -0.51 0.00 -1.51 0.00 0.00 54.79 53.33 2eei n ASP 93 Cb 0.75 -0.99 -0.12 0.00 2.34 0.00 0.00 41.12 43.09 2eei n ASP 93 CO 0.00 0.00 0.00 2.29 0.12 0.00 0.00 177.20 179.61 2eei n LYS 94 N 6.65 0.14 -3.23 -0.67 2.85 -1.26 -4.88 118.16 117.75 2eei n LYS 94 Ca 0.44 0.03 -0.32 0.00 -1.05 0.00 0.00 58.31 57.40 2eei n LYS 94 Cb 0.03 -1.66 -0.06 0.00 -0.65 0.00 0.00 35.03 32.69 2eei n LYS 94 CO 0.00 0.00 0.00 -0.98 -0.05 0.00 0.00 177.40 176.37 2eei s ARG 95 N 7.20 3.95 -0.15 -1.58 1.70 -1.26 -5.08 118.95 123.73 2eei s ARG 95 Ca 1.24 0.55 -0.04 0.00 -0.47 0.00 0.00 55.73 57.01 2eei s ARG 95 Cb -1.30 -2.52 -0.03 0.00 -0.57 0.00 0.00 34.95 30.52 2eei s ARG 95 CO 0.57 0.22 -0.01 -1.58 -1.08 0.00 0.00 175.30 173.42 2eei s HIS 96 N -1.90 3.08 0.33 5.89 5.65 -1.26 -5.11 115.29 121.97 2eei s HIS 96 Ca 0.51 -0.16 0.04 0.00 0.25 0.00 0.00 55.06 55.71 2eei s HIS 96 Cb -0.11 -1.96 -0.06 0.00 -1.18 0.00 0.00 32.58 29.27 2eei s HIS 96 CO 0.19 0.07 0.05 0.14 -0.65 0.00 0.00 174.74 174.54 2eei s VAL 97 N 0.19 1.25 -0.03 0.89 -7.23 -1.26 -5.17 120.40 109.03 2eei s VAL 97 Ca -0.00 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 57.86 2eei s VAL 97 Cb -0.13 -2.81 0.11 0.00 0.56 0.00 0.00 36.38 34.11 2eei s VAL 97 CO 0.02 -0.00 1.11 -1.83 -0.31 0.00 0.00 175.10 174.09 2eei s GLU 98 N -3.88 0.62 -0.07 4.82 4.04 -1.26 -5.18 118.70 117.80 2eei s GLU 98 Ca 0.36 -0.29 -0.13 0.00 0.04 0.00 0.00 54.97 54.95 2eei s GLU 98 Cb 0.09 0.25 0.03 0.00 0.02 0.00 0.00 34.13 34.51 2eei s GLU 98 CO 0.16 -0.28 0.32 -1.14 -1.84 0.00 0.00 175.26 172.48 2eei s GLN 99 N -2.75 0.55 0.30 -4.83 0.74 -1.26 -5.17 119.66 107.23 2eei s GLN 99 Ca 0.10 0.11 0.08 0.00 0.05 0.00 0.00 55.36 55.70 2eei s GLN 99 Cb 0.01 0.25 -0.04 0.00 1.10 0.00 0.00 33.01 34.33 2eei s GLN 99 CO -0.04 -0.12 0.18 0.15 -0.55 0.00 0.00 175.29 174.91 2eei s LYS 100 N -0.64 2.66 -0.11 1.67 1.02 -1.26 -5.08 119.74 118.01 2eei s LYS 100 Ca -0.07 -1.27 -0.12 0.00 0.02 0.00 0.00 55.97 54.53 2eei s LYS 100 Cb -0.04 -2.40 -0.04 0.00 -0.52 0.00 0.00 37.83 34.83 2eei s LYS 100 CO 0.03 0.25 -0.23 0.43 -0.92 0.00 0.00 175.35 174.91 2eei n SER 101 N -1.19 1.36 -3.05 2.83 7.64 -1.26 -5.08 113.62 114.87 2eei n SER 101 Ca -0.05 0.23 -0.14 0.00 1.01 0.00 0.00 58.87 59.92 2eei n SER 101 Cb 0.59 -0.62 0.01 0.00 -1.01 0.00 0.00 64.21 63.19 2eei n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2eei n GLY 102 N 1.74 -1.34 3.60 0.23 0.00 -1.26 -4.83 105.19 103.34 2eei n GLY 102 Ca -0.09 0.90 -0.43 0.00 0.00 0.00 0.00 46.02 46.40 2eei n GLY 102 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2eei s PRO 103 N -2.15 3.41 -0.56 1.61 0.04 -1.26 -4.91 135.00 131.19 2eei s PRO 103 Ca 0.20 1.32 -0.26 0.00 0.04 0.00 0.00 61.00 62.30 2eei s PRO 103 Cb -0.04 -4.15 -0.09 0.00 0.04 0.00 0.00 34.50 30.26 2eei s PRO 103 CO 0.70 -1.77 2.44 0.45 0.04 0.00 0.00 177.00 178.86 2eei n SER 104 N 9.86 2.08 -4.60 6.66 2.88 -1.26 -4.92 113.62 124.33 2eei n SER 104 Ca 0.21 -0.55 -0.34 0.00 -1.33 0.00 0.00 58.87 56.86 2eei n SER 104 Cb 0.47 -1.53 -0.10 0.00 -0.75 0.00 0.00 64.21 62.29 2eei n SER 104 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2eei s SER 105 N 11.82 5.43 0.00 -3.46 0.01 -1.26 -5.34 113.70 120.89 2eei s SER 105 Ca 1.01 0.02 0.20 0.00 1.31 0.00 0.00 55.95 58.49 2eei s SER 105 Cb -0.26 -1.92 1.17 0.00 0.21 0.00 0.00 66.02 65.21 2eei s SER 105 CO 0.27 0.16 1.56 0.61 0.41 0.00 0.00 173.24 176.24