#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a96 s LYS 4 N 0.00 1.79 -0.37 3.49 1.02 -1.26 -1.87 119.74 122.54 1a96 s LYS 4 Ca 0.00 -0.86 -0.05 0.00 0.02 0.00 0.00 55.97 55.07 1a96 s LYS 4 Cb 0.00 -1.78 0.07 0.00 -0.52 0.00 0.00 37.83 35.60 1a96 s LYS 4 CO 0.00 0.48 0.16 -0.47 -0.92 0.00 0.00 175.35 174.60 1a96 s TYR 5 N -0.60 3.37 -0.05 3.18 5.04 0.49 -4.93 117.35 123.86 1a96 s TYR 5 Ca 0.09 -1.81 -0.29 0.00 -2.44 0.00 0.00 57.07 52.62 1a96 s TYR 5 Cb -0.09 -2.71 -0.02 0.00 0.35 0.00 0.00 41.96 39.49 1a96 s TYR 5 CO -0.00 -0.85 0.98 0.42 -1.34 0.00 0.00 175.55 174.76 1a96 s ILE 6 N 1.31 4.84 -0.27 3.14 -1.09 -1.26 -0.49 121.20 127.37 1a96 s ILE 6 Ca 0.02 2.02 0.03 0.00 -2.23 0.00 0.00 60.65 60.49 1a96 s ILE 6 Cb -0.22 -4.30 0.07 0.00 -1.58 0.00 0.00 42.46 36.43 1a96 s ILE 6 CO -0.00 0.10 -0.08 -0.69 -1.23 0.00 0.00 174.94 173.04 1a96 s VAL 7 N 1.44 2.15 0.72 2.92 1.01 -0.58 -4.94 120.40 123.12 1a96 s VAL 7 Ca 0.50 -1.74 -0.09 0.00 0.00 0.00 0.00 61.98 60.65 1a96 s VAL 7 Cb -0.20 -2.33 0.06 0.00 0.00 0.00 0.00 36.38 33.91 1a96 s VAL 7 CO 0.23 -0.14 1.06 0.42 0.00 0.00 0.00 175.10 176.67 1a96 s THR 8 N 1.08 2.47 0.20 3.92 -4.23 -1.26 -2.89 115.64 114.92 1a96 s THR 8 Ca -0.05 -0.09 -0.10 0.00 -1.18 0.00 0.00 61.69 60.27 1a96 s THR 8 Cb -0.20 -3.10 0.13 0.00 1.34 0.00 0.00 72.50 70.67 1a96 s THR 8 CO -0.06 -0.11 1.80 -0.50 -0.54 0.00 0.00 174.62 175.21 1a96 h TRP 9 N -0.69 0.99 -0.25 3.99 4.06 -1.99 -2.05 115.95 120.01 1a96 h TRP 9 Ca -0.45 -0.03 0.02 0.00 2.06 0.00 0.00 58.89 60.49 1a96 h TRP 9 Cb 1.31 -0.31 -0.02 0.00 -1.00 0.00 0.00 29.16 29.13 1a96 h TRP 9 CO 0.36 0.71 0.10 -0.44 -3.56 0.00 0.00 178.44 175.61 1a96 h ASP 10 N 0.98 0.12 -0.58 -3.49 3.32 -1.99 -1.52 116.42 113.26 1a96 h ASP 10 Ca 0.25 0.02 -0.08 0.00 0.02 0.00 0.00 57.03 57.24 1a96 h ASP 10 Cb 0.07 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.60 1a96 h ASP 10 CO -0.04 0.10 0.06 0.24 -1.72 0.00 0.00 179.24 177.89 1a96 h MET 11 N 0.22 0.98 -0.90 3.56 2.86 -1.92 -1.98 114.93 117.74 1a96 h MET 11 Ca 0.11 -0.28 0.01 0.00 -2.06 0.00 0.00 59.70 57.47 1a96 h MET 11 Cb 0.06 -0.11 -0.04 0.00 0.06 0.00 0.00 31.60 31.58 1a96 h MET 11 CO -0.10 0.95 0.59 1.25 1.06 0.00 0.00 176.91 180.65 1a96 h LEU 12 N 0.88 1.05 -0.64 1.22 5.85 -1.14 -1.34 115.31 121.19 1a96 h LEU 12 Ca 0.17 -0.04 -0.10 0.00 0.84 0.00 0.00 57.88 58.75 1a96 h LEU 12 Cb 0.47 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.21 1a96 h LEU 12 CO 0.02 0.78 -0.02 -0.61 -0.34 0.00 0.00 178.44 178.26 1a96 h GLN 13 N 1.23 1.05 -0.71 1.25 4.15 -1.08 -0.33 115.11 120.67 1a96 h GLN 13 Ca 0.33 -0.34 -0.03 0.00 0.77 0.00 0.00 58.65 59.38 1a96 h GLN 13 Cb -0.12 -0.09 -0.03 0.00 0.21 0.00 0.00 27.48 27.45 1a96 h GLN 13 CO -0.07 1.03 0.33 0.82 -1.93 0.00 0.00 178.83 179.02 1a96 h ILE 14 N 0.95 1.24 -0.43 2.39 2.04 -0.80 -0.84 117.51 122.06 1a96 h ILE 14 Ca 0.17 -0.67 -0.12 0.00 1.00 0.00 0.00 64.86 65.23 1a96 h ILE 14 Cb 0.57 0.36 -0.01 0.00 -0.74 0.00 0.00 36.82 37.01 1a96 h ILE 14 CO 0.03 0.28 -0.21 0.45 0.00 0.00 0.00 178.15 178.71 1a96 h HIS 15 N 0.99 1.03 -0.81 1.37 3.86 -1.03 -2.24 115.15 118.32 1a96 h HIS 15 Ca 0.24 -0.26 -0.02 0.00 -1.16 0.00 0.00 60.37 59.18 1a96 h HIS 15 Cb 0.13 -0.24 -0.04 0.00 1.06 0.00 0.00 27.41 28.32 1a96 h HIS 15 CO 0.01 1.04 0.43 0.00 0.86 0.00 0.00 177.93 180.27 1a96 h ALA 16 N 0.83 1.22 -0.14 2.45 0.00 -0.75 -1.98 119.26 120.89 1a96 h ALA 16 Ca 0.10 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1a96 h ALA 16 Cb 0.77 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1a96 h ALA 16 CO 0.06 0.62 -0.47 0.00 0.00 0.00 0.00 179.25 179.46 1a96 h ARG 17 N 1.14 0.37 0.12 0.00 3.08 -1.04 -1.15 114.38 116.90 1a96 h ARG 17 Ca 0.29 -0.20 -0.00 0.00 0.07 0.00 0.00 59.98 60.13 1a96 h ARG 17 Cb 0.05 0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.11 1a96 h ARG 17 CO -0.04 0.77 -0.07 0.87 -1.07 0.00 0.00 179.97 180.42 1a96 h LYS 18 N 0.30 -0.18 -0.98 0.04 1.57 -0.84 -2.39 116.57 114.09 1a96 h LYS 18 Ca 0.02 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1a96 h LYS 18 Cb 0.95 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 33.25 1a96 h LYS 18 CO 0.08 -0.12 0.62 1.25 -0.57 0.00 0.00 179.45 180.71 1a96 h LEU 19 N -0.19 1.15 -1.32 2.94 5.85 -1.27 -2.67 115.31 119.81 1a96 h LEU 19 Ca -0.01 -0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.62 1a96 h LEU 19 Cb 0.16 -0.29 -0.02 0.00 0.37 0.00 0.00 40.66 40.88 1a96 h LEU 19 CO 0.01 0.86 0.03 0.00 -0.34 0.00 0.00 178.44 179.00 1a96 h ALA 20 N 1.34 1.45 0.00 1.25 0.00 -0.95 -2.21 119.26 120.15 1a96 h ALA 20 Ca 0.36 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 55.05 1a96 h ALA 20 Cb -0.11 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1a96 h ALA 20 CO -0.07 0.40 -0.20 0.66 0.00 0.00 0.00 179.25 180.03 1a96 h SER 21 N 0.47 0.00 0.90 0.00 4.64 -1.07 -2.53 113.55 115.97 1a96 h SER 21 Ca 0.11 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.20 1a96 h SER 21 Cb 0.27 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.33 1a96 h SER 21 CO 0.00 0.20 -1.13 0.03 -0.87 0.00 0.00 176.83 175.07 1a96 h ARG 22 N 0.00 0.02 0.00 4.77 3.08 -1.41 -3.28 114.38 117.55 1a96 h ARG 22 Ca -0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.02 1a96 h ARG 22 Cb 0.53 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.59 1a96 h ARG 22 CO 0.03 0.94 0.00 1.28 -1.07 0.00 0.00 179.97 181.14 1a96 n LEU 23 N -3.32 0.00 -4.81 3.04 4.77 -0.95 -4.85 117.00 110.88 1a96 n LEU 23 Ca -0.03 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.61 1a96 n LEU 23 Cb 0.96 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 42.01 1a96 n LEU 23 CO 0.47 0.00 0.69 -0.04 -1.33 0.00 0.00 177.39 177.18 1a96 s MET 24 N -2.00 3.93 1.04 3.23 -1.94 -1.21 -4.29 119.30 118.06 1a96 s MET 24 Ca 0.24 1.27 -0.14 0.00 -1.71 0.00 0.00 55.69 55.34 1a96 s MET 24 Cb 0.11 -2.12 0.21 0.00 2.01 0.00 0.00 34.83 35.03 1a96 s MET 24 CO 0.18 -0.31 1.11 -2.14 -0.01 0.00 0.00 175.02 173.86 1a96 s PRO 25 N -3.26 0.12 0.01 2.03 0.02 -1.26 -5.09 135.00 127.57 1a96 s PRO 25 Ca 0.65 0.32 0.24 0.00 0.02 0.00 0.00 61.00 62.23 1a96 s PRO 25 Cb -0.14 -1.72 0.33 0.00 0.02 0.00 0.00 34.50 33.00 1a96 s PRO 25 CO 0.18 -2.90 1.29 -1.13 -0.33 0.00 0.00 177.00 174.12 1a96 n SER 26 N -4.26 0.61 0.22 2.53 3.41 -1.26 -4.07 113.62 110.81 1a96 n SER 26 Ca 0.07 -0.38 0.15 0.00 -0.26 0.00 0.00 58.87 58.45 1a96 n SER 26 Cb 0.58 0.42 0.57 0.00 -0.26 0.00 0.00 64.21 65.52 1a96 n SER 26 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1a96 h GLU 27 N 0.00 0.00 0.00 4.33 3.07 -1.92 -2.82 114.58 117.24 1a96 h GLU 27 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1a96 h GLU 27 Cb 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.43 1a96 h GLU 27 CO 0.00 0.00 -0.05 0.00 -1.40 0.00 0.00 179.01 177.56 1a96 n GLN 28 N -2.82 0.14 -3.78 2.33 10.64 -1.26 -4.78 117.38 117.85 1a96 n GLN 28 Ca 0.02 0.11 -0.36 0.00 -1.83 0.00 0.00 57.00 54.94 1a96 n GLN 28 Cb 0.31 -1.66 -0.11 0.00 -0.86 0.00 0.00 30.24 27.93 1a96 n GLN 28 CO 0.00 0.00 0.00 -1.58 -1.83 0.00 0.00 177.06 173.65 1a96 s TRP 29 N -3.06 3.22 0.17 2.61 0.52 -1.06 -4.84 118.94 116.51 1a96 s TRP 29 Ca 0.12 -0.00 -0.07 0.00 0.02 0.00 0.00 56.10 56.17 1a96 s TRP 29 Cb 0.15 -2.22 0.06 0.00 -1.15 0.00 0.00 33.47 30.31 1a96 s TRP 29 CO 0.58 -0.05 1.51 0.87 0.02 0.00 0.00 176.95 179.88 1a96 h LYS 30 N 7.59 0.78 0.00 4.98 1.57 -0.45 -3.49 116.57 127.56 1a96 h LYS 30 Ca -0.37 -0.42 0.00 0.00 -1.87 0.00 0.00 60.65 57.99 1a96 h LYS 30 Cb 1.17 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.50 1a96 h LYS 30 CO 0.63 1.05 0.00 0.41 -0.57 0.00 0.00 179.45 180.97 1a96 n GLY 31 N 0.10 0.61 3.02 3.86 0.00 -1.24 -4.78 105.19 106.75 1a96 n GLY 31 Ca -0.02 -0.74 -0.23 0.00 0.00 0.00 0.00 46.02 45.03 1a96 n GLY 31 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1a96 s ILE 32 N -2.06 1.00 -0.36 -0.61 1.01 -0.37 -2.29 121.20 117.53 1a96 s ILE 32 Ca 0.00 -0.43 -0.05 0.00 0.00 0.00 0.00 60.65 60.16 1a96 s ILE 32 Cb 0.00 -0.91 0.06 0.00 0.01 0.00 0.00 42.46 41.62 1a96 s ILE 32 CO 0.00 0.32 0.13 -0.63 0.00 0.00 0.00 174.94 174.75 1a96 s ILE 33 N 0.48 3.63 -0.09 2.92 1.01 0.13 0.23 121.20 129.52 1a96 s ILE 33 Ca -0.10 -1.36 -0.22 0.00 0.00 0.00 0.00 60.65 58.97 1a96 s ILE 33 Cb -0.13 -3.16 -0.04 0.00 0.01 0.00 0.00 42.46 39.15 1a96 s ILE 33 CO 0.02 -0.30 0.64 0.00 0.00 0.00 0.00 174.94 175.30 1a96 s ALA 34 N 1.34 3.38 -0.59 9.38 0.00 0.44 -1.42 121.76 134.29 1a96 s ALA 34 Ca -0.00 0.03 -0.25 0.00 0.00 0.00 0.00 51.96 51.74 1a96 s ALA 34 Cb -0.21 -2.87 0.04 0.00 0.00 0.00 0.00 23.12 20.08 1a96 s ALA 34 CO 0.01 -0.10 1.03 0.08 0.00 0.00 0.00 175.76 176.78 1a96 s VAL 35 N 0.81 4.23 0.32 0.00 1.01 -0.32 -1.81 120.40 124.64 1a96 s VAL 35 Ca 0.34 0.32 -0.29 0.00 0.00 0.00 0.00 61.98 62.35 1a96 s VAL 35 Cb -0.17 -4.64 -0.11 0.00 0.00 0.00 0.00 36.38 31.47 1a96 s VAL 35 CO 0.16 -1.29 1.41 -0.55 0.00 0.00 0.00 175.10 174.82 1a96 s SER 36 N 3.09 6.59 -0.02 3.32 0.15 -0.97 -0.21 113.70 125.65 1a96 s SER 36 Ca 0.32 2.81 0.19 0.00 0.70 0.00 0.00 55.95 59.97 1a96 s SER 36 Cb -0.12 -2.65 -0.27 0.00 -1.71 0.00 0.00 66.02 61.28 1a96 s SER 36 CO 0.19 -0.70 0.50 0.54 1.20 0.00 0.00 173.24 174.97 1a96 n ARG 37 N 1.17 0.67 -0.26 5.44 1.74 -1.26 -4.34 116.66 119.81 1a96 n ARG 37 Ca 0.02 -0.13 0.07 0.00 -0.77 0.00 0.00 57.85 57.04 1a96 n ARG 37 Cb 0.40 -1.43 0.30 0.00 -1.02 0.00 0.00 32.46 30.72 1a96 n ARG 37 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 1a96 h GLY 38 N 3.66 1.21 -0.17 -0.13 0.00 -1.95 -2.41 103.07 103.28 1a96 h GLY 38 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 47.33 46.97 1a96 h GLY 38 CO 0.00 0.23 0.00 0.61 0.00 0.00 0.00 176.54 177.38 1a96 n GLY 39 N -1.42 -0.20 0.11 4.60 0.00 0.71 -3.68 105.19 105.31 1a96 n GLY 39 Ca 0.14 -0.39 -0.13 0.00 0.00 0.00 0.00 46.02 45.63 1a96 n GLY 39 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1a96 h LEU 40 N 1.85 -0.15 0.03 0.99 3.38 -1.57 0.11 115.31 119.95 1a96 h LEU 40 Ca 0.00 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1a96 h LEU 40 Cb 0.39 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.18 1a96 h LEU 40 CO 0.00 0.01 -0.02 0.58 0.09 0.00 0.00 178.44 179.10 1a96 h VAL 41 N -0.31 1.21 -0.53 1.22 2.07 -1.77 -0.50 116.25 117.63 1a96 h VAL 41 Ca -0.02 -0.78 -0.01 0.00 0.82 0.00 0.00 66.70 66.72 1a96 h VAL 41 Cb 0.25 1.73 -0.03 0.00 -1.52 0.00 0.00 31.29 31.72 1a96 h VAL 41 CO 0.03 0.20 0.30 -0.65 0.02 0.00 0.00 177.57 177.47 1a96 h PRO 42 N -0.38 0.72 -0.39 1.57 0.11 -1.77 -0.84 132.00 131.02 1a96 h PRO 42 Ca -0.00 -0.07 -0.09 0.00 0.11 0.00 0.00 66.00 65.95 1a96 h PRO 42 Cb 0.36 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 31.30 1a96 h PRO 42 CO 0.01 0.53 -0.14 0.78 -0.21 0.00 0.00 178.00 178.96 1a96 h GLY 43 N 0.79 0.77 1.61 -0.55 0.00 -0.66 -1.30 103.07 103.73 1a96 h GLY 43 Ca 0.19 -0.59 -0.12 0.00 0.00 0.00 0.00 47.33 46.81 1a96 h GLY 43 CO -0.03 0.54 -0.41 0.00 0.00 0.00 0.00 176.54 176.64 1a96 h ALA 44 N 1.20 0.95 -0.25 3.60 0.00 -0.15 -1.74 119.26 122.88 1a96 h ALA 44 Ca 0.11 -0.43 -0.17 0.00 0.00 0.00 0.00 54.91 54.42 1a96 h ALA 44 Cb 0.61 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1a96 h ALA 44 CO 0.04 0.63 -0.52 -0.07 0.00 0.00 0.00 179.25 179.33 1a96 h LEU 45 N 0.36 0.77 -0.46 0.00 3.38 -0.83 -2.43 115.31 116.10 1a96 h LEU 45 Ca 0.03 -0.40 -0.13 0.00 0.09 0.00 0.00 57.88 57.48 1a96 h LEU 45 Cb 0.87 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.39 1a96 h LEU 45 CO 0.07 1.14 -0.22 -0.07 0.09 0.00 0.00 178.44 179.46 1a96 h LEU 46 N 0.54 0.98 -1.15 1.67 3.38 -1.13 -2.34 115.31 117.27 1a96 h LEU 46 Ca 0.02 -0.40 0.02 0.00 0.09 0.00 0.00 57.88 57.61 1a96 h LEU 46 Cb 1.08 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.52 1a96 h LEU 46 CO 0.11 1.16 0.58 0.00 0.09 0.00 0.00 178.44 180.38 1a96 h ALA 47 N 0.85 1.40 -0.09 1.53 0.00 -1.24 0.16 119.26 121.86 1a96 h ALA 47 Ca 0.10 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1a96 h ALA 47 Cb 0.79 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 1a96 h ALA 47 CO 0.07 0.54 -0.10 -0.09 0.00 0.00 0.00 179.25 179.67 1a96 h ARG 48 N 1.15 0.24 -0.38 0.00 1.12 -1.30 0.18 114.38 115.39 1a96 h ARG 48 Ca 0.33 -0.13 -0.07 0.00 -1.11 0.00 0.00 59.98 59.00 1a96 h ARG 48 Cb -0.09 0.01 -0.01 0.00 -0.01 0.00 0.00 29.97 29.87 1a96 h ARG 48 CO -0.08 0.66 -0.05 0.93 -3.11 0.00 0.00 179.97 178.33 1a96 h GLU 49 N -0.18 0.69 0.00 0.20 4.39 -1.15 -3.14 114.58 115.40 1a96 h GLU 49 Ca 0.01 -0.25 0.00 0.00 0.34 0.00 0.00 59.36 59.47 1a96 h GLU 49 Cb 0.62 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1a96 h GLU 49 CO 0.02 0.82 -0.30 -0.07 -1.16 0.00 0.00 179.01 178.33 1a96 h LEU 50 N 0.50 0.00 0.00 1.33 3.38 -0.78 -3.48 115.31 116.27 1a96 h LEU 50 Ca 0.10 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1a96 h LEU 50 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 1a96 h LEU 50 CO 0.03 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.17 1a96 n GLY 51 N 1.14 0.49 3.66 0.83 0.00 0.43 -4.79 105.19 106.94 1a96 n GLY 51 Ca 0.03 -0.90 -0.41 0.00 0.00 0.00 0.00 46.02 44.74 1a96 n GLY 51 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1a96 s ILE 52 N -2.00 4.89 -0.12 -0.61 -1.09 -0.08 -4.93 121.20 117.26 1a96 s ILE 52 Ca 0.00 1.54 0.17 0.00 -2.23 0.00 0.00 60.65 60.13 1a96 s ILE 52 Cb 0.00 -4.10 -0.16 0.00 -1.58 0.00 0.00 42.46 36.62 1a96 s ILE 52 CO 0.00 0.00 0.71 -2.11 -1.23 0.00 0.00 174.94 172.32 1a96 n ARG 53 N 5.50 0.63 -2.64 2.79 1.85 -1.26 -4.64 116.66 118.90 1a96 n ARG 53 Ca 0.04 0.17 -0.42 0.00 -1.00 0.00 0.00 57.85 56.64 1a96 n ARG 53 Cb 0.48 -1.76 -0.03 0.00 -1.05 0.00 0.00 32.46 30.11 1a96 n ARG 53 CO 0.00 0.00 0.00 -1.58 -0.01 0.00 0.00 177.63 176.04 1a96 s HIS 54 N -2.92 2.47 -0.16 2.89 5.65 -1.26 -4.98 115.29 116.99 1a96 s HIS 54 Ca -0.04 -0.42 0.02 0.00 0.25 0.00 0.00 55.06 54.87 1a96 s HIS 54 Cb 0.09 -4.56 0.02 0.00 -1.18 0.00 0.00 32.58 26.95 1a96 s HIS 54 CO 0.82 -1.93 -0.20 0.08 -0.65 0.00 0.00 174.74 172.87 1a96 s VAL 55 N 5.04 1.97 0.45 0.89 1.01 -1.26 -1.24 120.40 127.25 1a96 s VAL 55 Ca 0.35 -0.90 0.04 0.00 0.00 0.00 0.00 61.98 61.47 1a96 s VAL 55 Cb -0.08 -1.77 -0.05 0.00 0.00 0.00 0.00 36.38 34.48 1a96 s VAL 55 CO 0.07 0.53 0.01 -0.62 0.00 0.00 0.00 175.10 175.09 1a96 s ASP 56 N 1.11 3.90 0.12 3.32 -1.08 0.14 -4.97 116.67 119.20 1a96 s ASP 56 Ca -0.00 -1.49 0.02 0.00 -0.52 0.00 0.00 52.55 50.56 1a96 s ASP 56 Cb -0.14 -0.00 -0.04 0.00 -1.46 0.00 0.00 42.92 41.27 1a96 s ASP 56 CO -0.08 -0.63 -0.06 0.42 0.52 0.00 0.00 175.17 175.35 1a96 s THR 57 N -2.81 0.77 -0.19 1.71 -4.23 -1.26 -0.42 115.64 109.21 1a96 s THR 57 Ca 0.23 -1.97 -0.03 0.00 -1.18 0.00 0.00 61.69 58.75 1a96 s THR 57 Cb 0.06 -1.81 0.06 0.00 1.34 0.00 0.00 72.50 72.15 1a96 s THR 57 CO 0.12 -0.76 0.03 0.54 -0.54 0.00 0.00 174.62 174.01 1a96 s VAL 58 N -3.58 0.57 -0.35 2.29 0.11 -0.75 -3.40 120.40 115.28 1a96 s VAL 58 Ca 0.16 -0.55 -0.13 0.00 -2.93 0.00 0.00 61.98 58.52 1a96 s VAL 58 Cb 0.05 -1.04 -0.01 0.00 -1.53 0.00 0.00 36.38 33.85 1a96 s VAL 58 CO -0.02 -0.17 0.26 0.00 -3.33 0.00 0.00 175.10 171.84 1a96 s ILE 60 N 1.74 1.08 0.05 0.00 -4.36 -1.26 -0.39 121.20 118.06 1a96 s ILE 60 Ca 0.06 -0.34 -0.04 0.00 -0.26 0.00 0.00 60.65 60.07 1a96 s ILE 60 Cb -0.18 -1.07 -0.05 0.00 1.25 0.00 0.00 42.46 42.42 1a96 s ILE 60 CO 0.11 0.37 0.26 -0.55 0.24 0.00 0.00 174.94 175.37 1a96 s SER 61 N 1.48 6.43 -0.10 4.36 0.15 -0.20 -4.91 113.70 120.91 1a96 s SER 61 Ca 0.01 0.44 -0.04 0.00 0.70 0.00 0.00 55.95 57.06 1a96 s SER 61 Cb -0.13 -2.04 0.05 0.00 -1.71 0.00 0.00 66.02 62.19 1a96 s SER 61 CO -0.06 0.19 0.20 -0.94 1.20 0.00 0.00 173.24 173.83 1a96 s SER 62 N -2.14 0.33 -0.18 5.45 1.04 -1.26 -0.82 113.70 116.12 1a96 s SER 62 Ca 0.33 0.44 0.00 0.00 0.48 0.00 0.00 55.95 57.19 1a96 s SER 62 Cb -0.13 0.41 0.01 0.00 0.10 0.00 0.00 66.02 66.41 1a96 s SER 62 CO 0.22 -0.21 -0.17 -0.31 0.98 0.00 0.00 173.24 173.75 1a96 s TYR 63 N 1.98 2.81 0.16 5.02 4.12 -0.66 -4.93 117.35 125.85 1a96 s TYR 63 Ca -0.01 -1.46 -0.30 0.00 0.02 0.00 0.00 57.07 55.31 1a96 s TYR 63 Cb -0.12 -1.95 -0.07 0.00 -1.52 0.00 0.00 41.96 38.30 1a96 s TYR 63 CO -0.07 -0.73 1.14 -0.51 0.02 0.00 0.00 175.55 175.40 1a96 s ASP 64 N 1.27 7.19 -0.58 2.29 1.11 -1.26 -1.22 116.67 125.47 1a96 s ASP 64 Ca 0.04 2.11 0.04 0.00 0.18 0.00 0.00 52.55 54.92 1a96 s ASP 64 Cb -0.14 -2.60 0.16 0.00 1.07 0.00 0.00 42.92 41.41 1a96 s ASP 64 CO -0.10 -0.30 0.38 -1.00 1.18 0.00 0.00 175.17 175.34 1a96 s HIS 65 N 0.02 2.89 0.00 4.23 3.76 0.15 -4.96 115.29 121.38 1a96 s HIS 65 Ca 0.52 -3.02 0.00 0.00 -0.15 0.00 0.00 55.06 52.41 1a96 s HIS 65 Cb -0.30 -2.35 0.00 0.00 1.11 0.00 0.00 32.58 31.03 1a96 s HIS 65 CO 0.34 -0.66 0.00 -0.25 -0.85 0.00 0.00 174.74 173.32 1a96 n ASP 66 N 2.58 0.00 -0.08 1.40 8.00 -1.26 -2.75 116.55 124.44 1a96 n ASP 66 Ca 0.16 0.00 0.07 0.00 0.71 0.00 0.00 54.79 55.73 1a96 n ASP 66 Cb 0.36 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.56 1a96 n ASP 66 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 1a96 n ASN 67 N 4.68 2.09 -3.97 -2.24 6.94 -1.26 -5.03 115.26 116.46 1a96 n ASN 67 Ca 0.00 -2.78 -0.09 0.00 -0.02 0.00 0.00 54.58 51.69 1a96 n ASN 67 Cb 0.00 -0.33 -0.11 0.00 -2.36 0.00 0.00 39.78 36.99 1a96 n ASN 67 CO 0.00 0.00 0.00 -1.58 -1.03 0.00 0.00 177.26 174.65 1a96 s GLN 68 N -2.28 0.34 -0.11 -3.83 0.74 -1.11 -5.16 119.66 108.25 1a96 s GLN 68 Ca 0.23 -0.62 -0.03 0.00 0.05 0.00 0.00 55.36 55.00 1a96 s GLN 68 Cb 0.20 0.12 -0.03 0.00 1.10 0.00 0.00 33.01 34.40 1a96 s GLN 68 CO 0.02 -0.06 0.01 1.03 -0.55 0.00 0.00 175.29 175.74 1a96 s ARG 69 N -1.56 3.24 -0.43 1.67 0.52 -1.26 0.32 118.95 121.45 1a96 s ARG 69 Ca -0.15 -0.40 -0.16 0.00 -0.52 0.00 0.00 55.73 54.50 1a96 s ARG 69 Cb -0.09 -2.89 0.03 0.00 0.52 0.00 0.00 34.95 32.52 1a96 s ARG 69 CO -0.01 0.58 0.37 -2.00 0.02 0.00 0.00 175.30 174.27 1a96 s GLU 70 N -0.54 3.02 0.14 3.54 2.12 -0.35 -4.96 118.70 121.66 1a96 s GLU 70 Ca 0.09 -0.97 -0.02 0.00 0.36 0.00 0.00 54.97 54.43 1a96 s GLU 70 Cb -0.12 -4.00 -0.05 0.00 0.26 0.00 0.00 34.13 30.22 1a96 s GLU 70 CO 0.02 -0.84 0.34 -0.51 -0.54 0.00 0.00 175.26 173.73 1a96 s LEU 71 N 1.87 4.28 -0.22 2.70 1.43 -1.26 -1.65 118.68 125.83 1a96 s LEU 71 Ca 0.08 0.46 -0.08 0.00 -1.03 0.00 0.00 54.13 53.56 1a96 s LEU 71 Cb -0.19 -3.19 0.10 0.00 0.03 0.00 0.00 46.19 42.94 1a96 s LEU 71 CO 0.11 0.06 0.48 -0.54 0.23 0.00 0.00 176.35 176.68 1a96 s LYS 72 N -2.80 0.39 -0.66 1.70 3.01 -0.00 -4.99 119.74 116.39 1a96 s LYS 72 Ca 0.39 1.14 -0.25 0.00 -1.01 0.00 0.00 55.97 56.24 1a96 s LYS 72 Cb -0.12 0.47 0.05 0.00 -1.01 0.00 0.00 37.83 37.22 1a96 s LYS 72 CO 0.27 -0.24 1.07 0.08 0.51 0.00 0.00 175.35 177.04 1a96 s VAL 73 N 2.68 4.13 0.13 3.17 1.01 -1.26 -1.03 120.40 129.22 1a96 s VAL 73 Ca -0.03 0.08 -0.10 0.00 0.00 0.00 0.00 61.98 61.93 1a96 s VAL 73 Cb -0.12 -4.73 -0.12 0.00 0.00 0.00 0.00 36.38 31.40 1a96 s VAL 73 CO -0.14 -1.51 1.37 -0.07 0.00 0.00 0.00 175.10 174.74 1a96 h LEU 74 N 11.85 0.87 -7.33 3.92 3.38 -1.10 -3.45 115.31 123.45 1a96 h LEU 74 Ca -0.28 -0.53 -0.14 0.00 0.09 0.00 0.00 57.88 57.02 1a96 h LEU 74 Cb 1.06 -0.25 -0.26 0.00 0.09 0.00 0.00 40.66 41.30 1a96 h LEU 74 CO 1.20 1.32 -0.33 -0.75 0.09 0.00 0.00 178.44 179.97 1a96 s LYS 75 N -3.86 0.38 -0.01 1.13 2.36 -1.04 -4.98 119.74 113.71 1a96 s LYS 75 Ca -0.10 0.58 0.05 0.00 -2.55 0.00 0.00 55.97 53.95 1a96 s LYS 75 Cb 0.09 0.10 -0.01 0.00 -1.05 0.00 0.00 37.83 36.96 1a96 s LYS 75 CO 0.89 -0.09 -0.16 0.50 1.55 0.00 0.00 175.35 178.03 1a96 s ARG 76 N 0.66 1.36 0.03 4.03 3.52 -1.26 -0.30 118.95 126.99 1a96 s ARG 76 Ca -0.04 -0.59 -0.25 0.00 -0.13 0.00 0.00 55.73 54.72 1a96 s ARG 76 Cb -0.05 -1.30 -0.05 0.00 -1.56 0.00 0.00 34.95 31.98 1a96 s ARG 76 CO -0.04 0.35 0.78 0.00 -0.81 0.00 0.00 175.30 175.57 1a96 s ALA 77 N -0.36 3.35 0.36 6.12 0.00 -1.22 -4.99 121.76 125.01 1a96 s ALA 77 Ca 0.06 0.29 -0.27 0.00 0.00 0.00 0.00 51.96 52.04 1a96 s ALA 77 Cb -0.07 -3.02 -0.09 0.00 0.00 0.00 0.00 23.12 19.94 1a96 s ALA 77 CO -0.00 0.03 1.19 -1.21 0.00 0.00 0.00 175.76 175.76 1a96 s GLU 78 N 0.09 4.26 0.00 0.00 0.41 -1.26 -4.92 118.70 117.27 1a96 s GLU 78 Ca 0.39 1.92 0.00 0.00 -0.41 0.00 0.00 54.97 56.87 1a96 s GLU 78 Cb -0.20 -2.88 0.00 0.00 -1.78 0.00 0.00 34.13 29.27 1a96 s GLU 78 CO 0.23 -0.17 0.00 0.41 -0.49 0.00 0.00 175.26 175.24 1a96 n GLY 79 N 0.79 1.69 1.01 -1.39 0.00 -1.26 -4.82 105.19 101.21 1a96 n GLY 79 Ca 0.02 -2.23 0.08 0.00 0.00 0.00 0.00 46.02 43.89 1a96 n GLY 79 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1a96 n ASP 80 N 0.00 3.63 -0.03 1.61 5.68 -1.26 -4.77 116.55 121.41 1a96 n ASP 80 Ca 0.00 -2.21 -0.00 0.00 -0.50 0.00 0.00 54.79 52.07 1a96 n ASP 80 Cb 0.00 -0.39 -0.00 0.00 -1.14 0.00 0.00 41.12 39.58 1a96 n ASP 80 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1a96 n GLY 81 N 0.75 0.47 3.62 6.12 0.00 -1.26 -1.16 105.19 113.72 1a96 n GLY 81 Ca 0.18 -0.19 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1a96 n GLY 81 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1a96 s GLU 82 N -0.55 3.61 0.00 1.61 2.12 -1.24 -1.58 118.70 122.66 1a96 s GLU 82 Ca 0.00 1.90 0.00 0.00 0.36 0.00 0.00 54.97 57.23 1a96 s GLU 82 Cb 0.00 -4.18 0.00 0.00 0.26 0.00 0.00 34.13 30.21 1a96 s GLU 82 CO 0.00 -1.54 0.00 0.41 -0.54 0.00 0.00 175.26 173.59 1a96 n GLY 83 N 5.06 0.60 3.63 -1.50 0.00 -1.26 -4.87 105.19 106.85 1a96 n GLY 83 Ca 0.23 -0.01 -0.26 0.00 0.00 0.00 0.00 46.02 45.98 1a96 n GLY 83 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1a96 s PHE 84 N -2.00 2.75 -0.22 1.61 0.40 -0.62 0.31 117.98 120.21 1a96 s PHE 84 Ca 0.00 -0.18 -0.07 0.00 -0.60 0.00 0.00 56.93 56.08 1a96 s PHE 84 Cb 0.00 -1.31 -0.03 0.00 0.51 0.00 0.00 43.02 42.20 1a96 s PHE 84 CO 0.00 0.54 0.05 0.42 0.70 0.00 0.00 175.22 176.93 1a96 s ILE 85 N -1.87 4.27 -0.32 0.64 1.01 -0.97 -2.01 121.20 121.96 1a96 s ILE 85 Ca 0.28 -0.20 -0.10 0.00 0.00 0.00 0.00 60.65 60.63 1a96 s ILE 85 Cb -0.08 -2.97 -0.00 0.00 0.01 0.00 0.00 42.46 39.42 1a96 s ILE 85 CO 0.18 0.38 0.16 -0.69 0.00 0.00 0.00 174.94 174.97 1a96 s VAL 86 N 1.24 4.59 -0.04 2.92 1.01 -0.53 0.22 120.40 129.80 1a96 s VAL 86 Ca 0.04 -0.47 0.06 0.00 0.00 0.00 0.00 61.98 61.61 1a96 s VAL 86 Cb -0.15 -3.36 -0.02 0.00 0.00 0.00 0.00 36.38 32.85 1a96 s VAL 86 CO 0.03 0.04 -0.20 -0.51 0.00 0.00 0.00 175.10 174.45 1a96 s ILE 87 N 1.61 2.54 0.11 2.22 1.10 -0.51 -0.88 121.20 127.38 1a96 s ILE 87 Ca 0.04 -0.92 0.02 0.00 -0.51 0.00 0.00 60.65 59.29 1a96 s ILE 87 Cb -0.17 -1.95 -0.04 0.00 0.15 0.00 0.00 42.46 40.45 1a96 s ILE 87 CO 0.06 0.58 -0.07 -0.62 -2.11 0.00 0.00 174.94 172.78 1a96 s ASP 88 N -0.57 1.26 0.12 4.50 -1.08 -1.00 -1.17 116.67 118.72 1a96 s ASP 88 Ca 0.08 -1.00 -0.13 0.00 -0.52 0.00 0.00 52.55 50.98 1a96 s ASP 88 Cb -0.11 0.07 -0.07 0.00 -1.46 0.00 0.00 42.92 41.35 1a96 s ASP 88 CO 0.00 -0.44 1.43 -2.24 0.52 0.00 0.00 175.17 174.45 1a96 h ASP 89 N 2.96 0.88 -5.04 -0.34 2.03 -1.88 -3.23 116.42 111.80 1a96 h ASP 89 Ca -0.36 -0.48 0.04 0.00 -0.73 0.00 0.00 57.03 55.51 1a96 h ASP 89 Cb 1.17 -0.25 -0.05 0.00 -0.83 0.00 0.00 39.33 39.37 1a96 h ASP 89 CO 0.64 1.19 0.17 -1.48 -1.03 0.00 0.00 179.24 178.73 1a96 s LEU 90 N -8.89 -0.15 -0.09 0.15 0.05 -1.26 -2.14 118.68 106.35 1a96 s LEU 90 Ca -0.12 -0.69 -0.01 0.00 0.05 0.00 0.00 54.13 53.37 1a96 s LEU 90 Cb 0.10 2.57 0.03 0.00 -2.05 0.00 0.00 46.19 46.84 1a96 s LEU 90 CO 0.86 -1.33 -0.04 0.54 -0.55 0.00 0.00 176.35 175.83 1a96 s VAL 91 N -3.87 0.72 0.00 1.48 0.11 -1.09 -4.98 120.40 112.77 1a96 s VAL 91 Ca 0.13 -0.10 0.00 0.00 -2.93 0.00 0.00 61.98 59.09 1a96 s VAL 91 Cb -0.05 -0.80 0.00 0.00 -1.53 0.00 0.00 36.38 34.00 1a96 s VAL 91 CO 0.08 0.32 0.00 -0.67 -3.33 0.00 0.00 175.10 171.49 1a96 n ASP 92 N 5.01 0.00 0.11 3.54 -0.08 -1.26 -1.96 116.55 121.91 1a96 n ASP 92 Ca -0.10 0.00 0.02 0.00 -1.51 0.00 0.00 54.79 53.19 1a96 n ASP 92 Cb 0.50 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.95 1a96 n ASP 92 CO 0.00 0.00 0.00 0.71 0.12 0.00 0.00 177.20 178.03 1a96 h THR 93 N 0.00 0.77 0.00 5.18 1.35 -1.95 -3.06 112.91 115.20 1a96 h THR 93 Ca 0.00 -2.17 0.00 0.00 -0.55 0.00 0.00 66.41 63.69 1a96 h THR 93 Cb 0.00 2.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.73 1a96 h THR 93 CO 0.00 0.44 0.00 0.61 -0.25 0.00 0.00 175.52 176.32 1a96 n GLY 94 N 1.28 0.51 0.24 5.82 0.00 -1.26 -4.06 105.19 107.72 1a96 n GLY 94 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 45.99 1a96 n GLY 94 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1a96 h GLY 95 N 0.00 0.91 0.89 -0.02 0.00 -1.99 -1.14 103.07 101.73 1a96 h GLY 95 Ca 0.00 -0.20 -0.12 0.00 0.00 0.00 0.00 47.33 47.01 1a96 h GLY 95 CO 0.00 0.09 -0.33 -0.84 0.00 0.00 0.00 176.54 175.46 1a96 h THR 96 N 0.57 1.33 -0.56 4.70 2.02 -1.98 -3.17 112.91 115.82 1a96 h THR 96 Ca 0.29 -1.55 0.07 0.00 0.77 0.00 0.00 66.41 65.99 1a96 h THR 96 Cb 0.25 1.86 -0.06 0.00 -1.74 0.00 0.00 68.15 68.46 1a96 h THR 96 CO -0.22 0.48 0.23 0.00 0.37 0.00 0.00 175.52 176.38 1a96 h ALA 97 N 0.60 0.71 -0.37 6.16 0.00 -1.87 -0.93 119.26 123.57 1a96 h ALA 97 Ca 0.01 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.01 1a96 h ALA 97 Cb 0.92 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 1a96 h ALA 97 CO 0.08 -0.16 0.18 0.28 0.00 0.00 0.00 179.25 179.63 1a96 h VAL 98 N 0.44 0.98 -0.83 0.00 2.07 -1.27 -0.92 116.25 116.72 1a96 h VAL 98 Ca 0.27 -0.13 -0.03 0.00 0.82 0.00 0.00 66.70 67.62 1a96 h VAL 98 Cb 0.27 0.57 -0.04 0.00 -1.52 0.00 0.00 31.29 30.57 1a96 h VAL 98 CO -0.24 0.07 0.39 0.00 0.02 0.00 0.00 177.57 177.81 1a96 h ALA 99 N 1.19 1.08 -0.21 1.67 0.00 -1.38 -2.87 119.26 118.73 1a96 h ALA 99 Ca 0.16 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1a96 h ALA 99 Cb 0.06 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1a96 h ALA 99 CO -0.11 0.65 -0.01 0.82 0.00 0.00 0.00 179.25 180.61 1a96 h ILE 100 N 1.19 1.26 -0.58 0.00 1.08 -0.78 -2.63 117.51 117.04 1a96 h ILE 100 Ca 0.28 -0.90 0.12 0.00 -0.39 0.00 0.00 64.86 63.98 1a96 h ILE 100 Cb 0.13 1.43 -0.03 0.00 -3.07 0.00 0.00 36.82 35.28 1a96 h ILE 100 CO -0.03 0.28 0.40 -0.09 -0.69 0.00 0.00 178.15 178.01 1a96 h ARG 101 N 0.14 0.26 0.73 2.37 9.65 -1.07 0.13 114.38 126.58 1a96 h ARG 101 Ca 0.06 -0.02 -0.04 0.00 -1.10 0.00 0.00 59.98 58.89 1a96 h ARG 101 Cb 0.41 -0.06 0.01 0.00 -1.39 0.00 0.00 29.97 28.94 1a96 h ARG 101 CO 0.01 0.17 -0.35 0.93 2.80 0.00 0.00 179.97 183.53 1a96 h GLU 102 N 0.27 -0.94 -0.36 0.20 4.39 -1.28 -1.17 114.58 115.68 1a96 h GLU 102 Ca 0.28 0.06 -0.01 0.00 0.34 0.00 0.00 59.36 60.03 1a96 h GLU 102 Cb 0.72 0.21 -0.02 0.00 -0.10 0.00 0.00 28.75 29.57 1a96 h GLU 102 CO -0.06 -0.61 0.19 0.52 -1.16 0.00 0.00 179.01 177.90 1a96 h MET 103 N -1.15 0.50 -2.49 2.33 2.86 -1.04 -3.32 114.93 112.61 1a96 h MET 103 Ca -0.10 -0.06 -0.61 0.00 -2.06 0.00 0.00 59.70 56.87 1a96 h MET 103 Cb 0.77 -0.10 -0.42 0.00 0.06 0.00 0.00 31.60 31.92 1a96 h MET 103 CO 0.16 0.42 -0.59 0.66 1.06 0.00 0.00 176.91 178.62 1a96 n TYR 104 N -4.76 3.46 -0.31 -0.22 4.01 0.38 -4.65 117.16 115.07 1a96 n TYR 104 Ca -0.01 -4.20 -0.04 0.00 -0.16 0.00 0.00 57.90 53.49 1a96 n TYR 104 Cb 0.08 -0.58 0.08 0.00 -0.31 0.00 0.00 39.34 38.61 1a96 n TYR 104 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1a96 h PRO 105 N 4.58 1.13 -0.84 -0.72 0.11 -1.13 -3.04 132.00 132.10 1a96 h PRO 105 Ca 0.18 -0.10 -0.08 0.00 0.11 0.00 0.00 66.00 66.11 1a96 h PRO 105 Cb 0.69 -0.24 -0.05 0.00 0.11 0.00 0.00 31.00 31.52 1a96 h PRO 105 CO 0.79 0.79 0.11 1.63 -0.21 0.00 0.00 178.00 181.11 1a96 n LYS 106 N -4.44 2.66 -3.99 1.05 4.01 -0.31 -4.92 118.16 112.21 1a96 n LYS 106 Ca 0.09 -1.66 -0.29 0.00 -0.51 0.00 0.00 58.31 55.93 1a96 n LYS 106 Cb 0.05 -1.83 -0.05 0.00 -0.51 0.00 0.00 35.03 32.70 1a96 n LYS 106 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1a96 s ALA 107 N -1.89 3.78 -0.76 7.82 0.00 -1.15 -3.73 121.76 125.84 1a96 s ALA 107 Ca 0.30 -0.98 -0.24 0.00 0.00 0.00 0.00 51.96 51.04 1a96 s ALA 107 Cb 0.23 -1.62 0.06 0.00 0.00 0.00 0.00 23.12 21.80 1a96 s ALA 107 CO 0.08 0.71 1.15 -1.58 0.00 0.00 0.00 175.76 176.12 1a96 s HIS 108 N -1.53 2.56 -0.22 0.00 2.46 -0.85 -4.91 115.29 112.79 1a96 s HIS 108 Ca 0.32 -0.49 -0.23 0.00 0.47 0.00 0.00 55.06 55.13 1a96 s HIS 108 Cb -0.12 -4.46 -0.01 0.00 -0.13 0.00 0.00 32.58 27.86 1a96 s HIS 108 CO 0.25 -1.82 0.76 0.12 -2.47 0.00 0.00 174.74 171.58 1a96 s PHE 109 N 4.63 3.34 0.09 3.88 5.36 -1.26 -1.46 117.98 132.56 1a96 s PHE 109 Ca 0.31 1.06 0.02 0.00 -0.96 0.00 0.00 56.93 57.36 1a96 s PHE 109 Cb -0.11 -2.96 -0.04 0.00 -0.34 0.00 0.00 43.02 39.58 1a96 s PHE 109 CO 0.08 -0.32 -0.07 0.14 -1.46 0.00 0.00 175.22 173.59 1a96 s VAL 110 N 2.48 0.70 0.22 3.12 -7.23 -0.06 -0.26 120.40 119.37 1a96 s VAL 110 Ca 0.33 -1.81 -0.02 0.00 -1.81 0.00 0.00 61.98 58.67 1a96 s VAL 110 Cb -0.16 -1.53 -0.03 0.00 0.56 0.00 0.00 36.38 35.23 1a96 s VAL 110 CO 0.09 -0.79 0.21 0.42 -0.31 0.00 0.00 175.10 174.72 1a96 s THR 111 N -3.25 0.00 -0.20 5.32 -4.23 -0.95 -2.38 115.64 109.96 1a96 s THR 111 Ca 0.09 -1.89 -0.23 0.00 -1.18 0.00 0.00 61.69 58.48 1a96 s THR 111 Cb 0.03 -2.46 -0.20 0.00 1.34 0.00 0.00 72.50 71.21 1a96 s THR 111 CO -0.04 0.00 0.30 0.40 -0.54 0.00 0.00 174.62 174.74 1a96 h ILE 112 N 2.51 1.05 -3.20 2.99 1.08 -1.45 -3.28 117.51 117.21 1a96 h ILE 112 Ca -0.33 -2.21 -0.63 0.00 -0.39 0.00 0.00 64.86 61.30 1a96 h ILE 112 Cb 1.25 2.40 -0.13 0.00 -3.07 0.00 0.00 36.82 37.27 1a96 h ILE 112 CO 0.49 0.36 -0.68 -0.36 -0.69 0.00 0.00 178.15 177.26 1a96 s PHE 113 N -2.34 2.85 -0.20 1.37 0.08 -0.92 -0.91 117.98 117.91 1a96 s PHE 113 Ca -0.27 -0.12 -0.07 0.00 0.12 0.00 0.00 56.93 56.59 1a96 s PHE 113 Cb 0.05 -1.43 0.09 0.00 -0.57 0.00 0.00 43.02 41.15 1a96 s PHE 113 CO 0.61 0.48 0.41 0.00 -0.10 0.00 0.00 175.22 176.62 1a96 s ALA 114 N -1.47 -1.14 0.63 5.36 0.00 -0.69 -2.67 121.76 121.78 1a96 s ALA 114 Ca 0.25 1.49 -0.07 0.00 0.00 0.00 0.00 51.96 53.63 1a96 s ALA 114 Cb -0.10 -1.30 0.02 0.00 0.00 0.00 0.00 23.12 21.73 1a96 s ALA 114 CO 0.17 -0.74 0.95 0.15 0.00 0.00 0.00 175.76 176.30 1a96 s LYS 115 N 2.57 2.80 0.28 0.00 1.02 -0.83 -2.62 119.74 122.97 1a96 s LYS 115 Ca -0.02 0.05 0.01 0.00 0.02 0.00 0.00 55.97 56.03 1a96 s LYS 115 Cb -0.12 -2.21 0.57 0.00 -0.52 0.00 0.00 37.83 35.55 1a96 s LYS 115 CO -0.13 -0.84 1.81 -1.35 -0.92 0.00 0.00 175.35 173.92 1a96 h PRO 116 N -0.33 0.84 0.09 -1.68 0.11 -1.86 -0.75 132.00 128.44 1a96 h PRO 116 Ca -0.45 -0.05 -0.00 0.00 0.11 0.00 0.00 66.00 65.60 1a96 h PRO 116 Cb 1.26 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1a96 h PRO 116 CO 0.61 0.56 -0.04 0.00 -0.21 0.00 0.00 178.00 178.92 1a96 h ALA 117 N 1.55 -0.13 -0.00 -0.75 0.00 -1.89 -3.16 119.26 114.89 1a96 h ALA 117 Ca 0.50 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.28 1a96 h ALA 117 Cb 0.58 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1a96 h ALA 117 CO -0.30 -0.46 -0.09 0.41 0.00 0.00 0.00 179.25 178.81 1a96 n GLY 118 N -0.52 -1.44 0.36 0.00 0.00 -1.09 -4.17 105.19 98.33 1a96 n GLY 118 Ca -0.08 -0.15 0.13 0.00 0.00 0.00 0.00 46.02 45.92 1a96 n GLY 118 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1a96 h ARG 119 N 0.01 0.73 0.00 1.61 2.43 -1.10 -0.97 114.38 117.10 1a96 h ARG 119 Ca 0.00 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1a96 h ARG 119 Cb 0.49 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.87 1a96 h ARG 119 CO 0.00 0.48 0.00 -2.30 -1.51 0.00 0.00 179.97 176.64 1a96 n PRO 120 N -4.68 0.13 0.13 0.20 -0.02 -1.26 -3.46 135.00 126.05 1a96 n PRO 120 Ca 0.21 0.21 0.10 0.00 -2.02 0.00 0.00 63.50 62.00 1a96 n PRO 120 Cb 0.54 -1.68 0.04 0.00 -0.02 0.00 0.00 33.50 32.38 1a96 n PRO 120 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 1a96 h LEU 121 N 0.00 0.00 -9.86 2.45 3.38 -1.45 -3.47 115.31 106.37 1a96 h LEU 121 Ca 0.00 0.00 -0.59 0.00 0.09 0.00 0.00 57.88 57.38 1a96 h LEU 121 Cb 0.51 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.22 1a96 h LEU 121 CO 0.00 0.08 -0.26 0.68 0.09 0.00 0.00 178.44 179.03 1a96 s VAL 122 N -3.25 5.11 0.17 1.22 -7.23 -1.21 -4.99 120.40 110.22 1a96 s VAL 122 Ca 0.02 0.33 0.03 0.00 -1.81 0.00 0.00 61.98 60.54 1a96 s VAL 122 Cb 0.08 -3.63 -0.14 0.00 0.56 0.00 0.00 36.38 33.25 1a96 s VAL 122 CO 0.75 0.20 1.40 0.44 -0.31 0.00 0.00 175.10 177.58 1a96 h ASP 123 N 3.40 0.26 -4.71 4.85 3.32 -0.96 -3.47 116.42 119.10 1a96 h ASP 123 Ca -0.48 -0.20 -0.03 0.00 0.02 0.00 0.00 57.03 56.34 1a96 h ASP 123 Cb 1.18 -0.08 -0.20 0.00 0.22 0.00 0.00 39.33 40.45 1a96 h ASP 123 CO 0.68 0.99 0.26 -0.62 -1.72 0.00 0.00 179.24 178.83 1a96 s ASP 124 N -6.92 -0.60 0.32 6.45 2.15 -1.21 -5.04 116.67 111.82 1a96 s ASP 124 Ca -0.03 0.71 -0.08 0.00 0.43 0.00 0.00 52.55 53.58 1a96 s ASP 124 Cb 0.10 0.56 0.01 0.00 -0.30 0.00 0.00 42.92 43.30 1a96 s ASP 124 CO 0.82 -0.52 0.53 -0.72 -0.17 0.00 0.00 175.17 175.12 1a96 s TYR 125 N -1.03 0.66 -0.11 -5.34 1.13 -1.26 -2.23 117.35 109.17 1a96 s TYR 125 Ca -0.08 -1.02 -0.05 0.00 -1.41 0.00 0.00 57.07 54.51 1a96 s TYR 125 Cb -0.01 0.18 -0.05 0.00 -1.10 0.00 0.00 41.96 40.98 1a96 s TYR 125 CO 0.07 -1.17 -0.14 0.28 -2.51 0.00 0.00 175.55 172.08 1a96 n VAL 126 N -0.50 0.62 -5.18 -3.49 0.31 -0.54 -5.01 118.33 104.55 1a96 n VAL 126 Ca -0.02 -0.17 -0.32 0.00 -0.01 0.00 0.00 64.34 63.83 1a96 n VAL 126 Cb 0.61 -1.54 -0.16 0.00 -0.91 0.00 0.00 33.84 31.85 1a96 n VAL 126 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1a96 s VAL 127 N -2.21 2.31 -0.09 2.52 1.01 -0.09 -5.03 120.40 118.83 1a96 s VAL 127 Ca -0.16 -0.99 -0.21 0.00 0.00 0.00 0.00 61.98 60.62 1a96 s VAL 127 Cb 0.06 -1.85 -0.04 0.00 0.00 0.00 0.00 36.38 34.55 1a96 s VAL 127 CO 0.20 0.57 0.61 -1.81 0.00 0.00 0.00 175.10 174.68 1a96 s ASP 128 N -0.38 6.86 -0.03 3.32 1.01 -1.26 -1.70 116.67 124.49 1a96 s ASP 128 Ca 0.03 1.03 0.02 0.00 0.71 0.00 0.00 52.55 54.34 1a96 s ASP 128 Cb -0.12 -2.36 0.01 0.00 1.01 0.00 0.00 42.92 41.46 1a96 s ASP 128 CO 0.02 -0.07 -0.07 -0.63 0.21 0.00 0.00 175.17 174.62 1a96 s ILE 129 N 0.75 0.67 0.72 0.77 -1.09 -1.08 -4.94 121.20 117.00 1a96 s ILE 129 Ca 0.33 -0.27 -0.16 0.00 -2.23 0.00 0.00 60.65 58.33 1a96 s ILE 129 Cb -0.17 -0.63 0.03 0.00 -1.58 0.00 0.00 42.46 40.12 1a96 s ILE 129 CO 0.15 0.23 1.22 -2.84 -1.23 0.00 0.00 174.94 172.47 1a96 s PRO 130 N 0.44 2.18 0.24 2.79 0.02 -1.26 -3.97 135.00 135.44 1a96 s PRO 130 Ca -0.06 1.83 -0.06 0.00 0.02 0.00 0.00 61.00 62.72 1a96 s PRO 130 Cb -0.10 -1.83 0.23 0.00 0.02 0.00 0.00 34.50 32.82 1a96 s PRO 130 CO 0.01 -1.82 1.88 1.96 -0.33 0.00 0.00 177.00 178.69 1a96 h GLN 131 N -0.16 1.27 0.00 5.54 1.08 -1.97 -2.45 115.11 118.42 1a96 h GLN 131 Ca -0.48 -0.13 0.00 0.00 -1.45 0.00 0.00 58.65 56.59 1a96 h GLN 131 Cb 1.30 -0.26 0.00 0.00 -0.05 0.00 0.00 27.48 28.48 1a96 h GLN 131 CO 0.50 0.91 0.00 0.38 -0.95 0.00 0.00 178.83 179.67 1a96 h ASP 132 N 1.28 0.00 -3.35 1.46 3.04 -1.97 -3.44 116.42 113.44 1a96 h ASP 132 Ca 0.33 0.00 -0.57 0.00 -3.24 0.00 0.00 57.03 53.55 1a96 h ASP 132 Cb -0.02 0.00 -0.06 0.00 -1.04 0.00 0.00 39.33 38.21 1a96 h ASP 132 CO -0.06 0.00 0.22 -0.89 -2.04 0.00 0.00 179.24 176.47 1a96 s THR 133 N -3.27 4.97 -0.18 1.15 2.01 -0.92 -4.66 115.64 114.74 1a96 s THR 133 Ca 0.06 1.52 -0.17 0.00 0.31 0.00 0.00 61.69 63.41 1a96 s THR 133 Cb 0.10 -4.08 -0.04 0.00 0.01 0.00 0.00 72.50 68.49 1a96 s THR 133 CO 0.49 0.15 0.45 0.86 -0.69 0.00 0.00 174.62 175.87 1a96 s TRP 134 N 1.45 3.41 -0.27 4.92 -0.11 -0.78 -4.82 118.94 122.73 1a96 s TRP 134 Ca 0.38 0.72 -0.22 0.00 1.22 0.00 0.00 56.10 58.20 1a96 s TRP 134 Cb -0.17 -2.57 -0.01 0.00 -1.50 0.00 0.00 33.47 29.22 1a96 s TRP 134 CO 0.16 0.01 0.70 0.42 -4.62 0.00 0.00 176.95 173.62 1a96 s ILE 135 N 1.22 4.90 -0.46 5.86 1.01 -1.26 -0.38 121.20 132.09 1a96 s ILE 135 Ca 0.22 1.17 -0.18 0.00 0.00 0.00 0.00 60.65 61.86 1a96 s ILE 135 Cb -0.15 -4.03 0.04 0.00 0.01 0.00 0.00 42.46 38.33 1a96 s ILE 135 CO 0.09 -0.09 0.51 -0.70 0.00 0.00 0.00 174.94 174.74 1a96 s GLU 136 N 2.70 3.09 0.55 2.79 2.56 0.35 -4.96 118.70 125.79 1a96 s GLU 136 Ca 0.29 -0.90 -0.16 0.00 0.00 0.00 0.00 54.97 54.20 1a96 s GLU 136 Cb -0.15 -4.04 -0.06 0.00 2.00 0.00 0.00 34.13 31.88 1a96 s GLU 136 CO 0.10 -1.03 1.02 -0.65 -0.56 0.00 0.00 175.26 174.14 1a96 s GLN 137 N 2.26 3.66 0.36 4.30 -1.52 -1.26 -1.52 119.66 125.94 1a96 s GLN 137 Ca 0.12 1.07 0.08 0.00 -1.95 0.00 0.00 55.36 54.68 1a96 s GLN 137 Cb -0.19 -2.09 0.70 0.00 -0.22 0.00 0.00 33.01 31.21 1a96 s GLN 137 CO 0.12 -0.52 1.88 -1.35 -0.25 0.00 0.00 175.29 175.17 1a96 h PRO 138 N 0.70 0.33 0.00 2.91 0.11 -1.85 -2.68 132.00 131.53 1a96 h PRO 138 Ca -0.47 -0.08 0.00 0.00 0.11 0.00 0.00 66.00 65.56 1a96 h PRO 138 Cb 1.20 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1a96 h PRO 138 CO 0.60 0.45 0.00 -2.67 -0.21 0.00 0.00 178.00 176.17 1a96 n TRP 139 N -4.26 0.18 0.97 0.65 2.14 -1.26 -2.11 117.44 113.75 1a96 n TRP 139 Ca -0.00 0.06 0.11 0.00 2.07 0.00 0.00 57.50 59.74 1a96 n TRP 139 Cb 0.28 -0.60 0.04 0.00 -0.81 0.00 0.00 31.31 30.21 1a96 n TRP 139 CO 0.00 0.00 0.00 -0.25 2.07 0.00 0.00 177.69 179.51 1a96 n ASP 140 N -1.66 2.39 -4.80 -0.67 8.00 -1.01 -4.98 116.55 113.81 1a96 n ASP 140 Ca 0.05 -1.69 -0.30 0.00 0.71 0.00 0.00 54.79 53.56 1a96 n ASP 140 Cb 0.26 0.28 -0.05 0.00 -0.02 0.00 0.00 41.12 41.58 1a96 n ASP 140 CO 0.00 0.00 0.00 -0.04 -0.39 0.00 0.00 177.20 176.77 1a96 s MET 141 N -2.22 2.21 -0.04 -1.24 -1.94 -0.90 -5.03 119.30 110.14 1a96 s MET 141 Ca 0.22 -2.19 -0.29 0.00 -1.71 0.00 0.00 55.69 51.71 1a96 s MET 141 Cb 0.18 -1.78 0.10 0.00 2.01 0.00 0.00 34.83 35.34 1a96 s MET 141 CO 0.45 -0.41 0.88 0.20 -0.01 0.00 0.00 175.02 176.13 1a96 s GLY 142 N -4.02 -0.43 -0.50 -0.03 0.00 -1.26 -4.99 107.32 96.09 1a96 s GLY 142 Ca 0.21 1.27 -0.25 0.00 0.00 0.00 0.00 44.72 45.95 1a96 s GLY 142 CO 0.12 0.55 0.95 0.14 0.00 0.00 0.00 173.10 174.86 1a96 s VAL 143 N -2.49 4.42 0.22 1.40 1.01 -1.26 -5.00 120.40 118.70 1a96 s VAL 143 Ca 0.02 0.57 0.01 0.00 0.00 0.00 0.00 61.98 62.58 1a96 s VAL 143 Cb -0.01 -4.49 -0.05 0.00 0.00 0.00 0.00 36.38 31.83 1a96 s VAL 143 CO -0.05 -0.97 0.08 0.68 0.00 0.00 0.00 175.10 174.84 1a96 s VAL 144 N 3.89 0.47 0.23 2.92 -7.23 -1.26 -5.13 120.40 114.30 1a96 s VAL 144 Ca 0.35 -1.99 -0.31 0.00 -1.81 0.00 0.00 61.98 58.22 1a96 s VAL 144 Cb -0.11 -2.47 -0.11 0.00 0.56 0.00 0.00 36.38 34.25 1a96 s VAL 144 CO 0.24 -0.13 1.59 0.12 -0.31 0.00 0.00 175.10 176.60 1a96 s PHE 145 N -3.82 2.93 -0.16 2.82 5.36 -1.26 -5.01 117.98 118.84 1a96 s PHE 145 Ca 0.34 0.68 0.00 0.00 -0.96 0.00 0.00 56.93 57.00 1a96 s PHE 145 Cb 0.07 -4.00 0.03 0.00 -0.34 0.00 0.00 43.02 38.78 1a96 s PHE 145 CO 0.11 -3.53 -0.11 0.08 -1.46 0.00 0.00 175.22 170.30 1a96 s VAL 146 N 0.59 1.48 0.55 3.12 1.01 -1.26 -5.12 120.40 120.76 1a96 s VAL 146 Ca 0.67 -0.69 -0.21 0.00 0.00 0.00 0.00 61.98 61.75 1a96 s VAL 146 Cb -0.46 -1.47 -0.06 0.00 0.00 0.00 0.00 36.38 34.40 1a96 s VAL 146 CO 0.39 0.34 1.16 -2.65 0.00 0.00 0.00 175.10 174.33 1a96 n PRO 147 N 4.78 1.34 -1.23 2.72 -0.02 -1.26 -4.97 135.00 136.36 1a96 n PRO 147 Ca -0.15 0.50 -0.33 0.00 -2.02 0.00 0.00 63.50 61.49 1a96 n PRO 147 Cb 0.49 -2.34 0.11 0.00 -0.02 0.00 0.00 33.50 31.74 1a96 n PRO 147 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 1a96 s PRO 148 N -2.71 1.85 0.37 0.52 0.02 -1.26 -4.91 135.00 128.88 1a96 s PRO 148 Ca 0.72 1.68 0.07 0.00 0.02 0.00 0.00 61.00 63.49 1a96 s PRO 148 Cb -0.44 -1.81 0.71 0.00 0.02 0.00 0.00 34.50 32.98 1a96 s PRO 148 CO 0.49 -2.04 1.92 0.82 -0.33 0.00 0.00 177.00 177.86 1a96 h ILE 149 N -0.75 1.17 -4.09 2.83 1.08 -2.03 -3.42 117.51 112.31 1a96 h ILE 149 Ca -0.46 -0.70 -0.49 0.00 -0.39 0.00 0.00 64.86 62.82 1a96 h ILE 149 Cb 1.29 0.99 -0.25 0.00 -3.07 0.00 0.00 36.82 35.77 1a96 h ILE 149 CO 0.48 0.23 -0.81 -0.94 -0.69 0.00 0.00 178.15 176.42 1a96 s SER 150 N -6.79 1.94 -0.19 1.72 1.04 -1.26 -5.03 113.70 105.13 1a96 s SER 150 Ca -0.07 -0.47 0.04 0.00 0.48 0.00 0.00 55.95 55.93 1a96 s SER 150 Cb 0.16 -0.14 0.38 0.00 0.10 0.00 0.00 66.02 66.51 1a96 s SER 150 CO 0.75 0.09 1.35 0.61 0.98 0.00 0.00 173.24 177.01 1a96 n GLY 151 N 1.93 2.90 0.00 7.32 0.00 -1.26 -5.18 105.19 110.90 1a96 n GLY 151 Ca -0.17 -0.53 0.08 0.00 0.00 0.00 0.00 46.02 45.39 1a96 n GLY 151 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19