#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfw n LEU 4 N 0.00 7.42 -4.75 -3.43 7.94 -1.26 -4.67 117.00 118.24 3kfw n LEU 4 Ca 0.00 -5.23 -0.29 0.00 -1.11 0.00 0.00 56.01 49.37 3kfw n LEU 4 Cb 0.00 -1.15 -0.07 0.00 0.53 0.00 0.00 43.42 42.74 3kfw n LEU 4 CO 0.00 1.97 -0.28 0.42 -1.11 0.00 0.00 177.39 178.40 3kfw s THR 5 N -4.49 4.35 0.21 1.96 -4.23 -1.26 -4.94 115.64 107.24 3kfw s THR 5 Ca 0.43 -0.92 -0.18 0.00 -1.18 0.00 0.00 61.69 59.84 3kfw s THR 5 Cb 0.26 -3.12 0.21 0.00 1.34 0.00 0.00 72.50 71.18 3kfw s THR 5 CO -0.21 0.06 1.57 0.00 -0.54 0.00 0.00 174.62 175.51 3kfw h ALA 6 N 3.12 0.14 0.43 3.99 0.00 -1.96 -0.80 119.26 124.18 3kfw h ALA 6 Ca -0.47 0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3kfw h ALA 6 Cb 1.17 0.84 -0.01 0.00 0.00 0.00 0.00 17.79 19.79 3kfw h ALA 6 CO 0.63 -0.61 -0.28 -0.09 0.00 0.00 0.00 179.25 178.91 3kfw h ARG 7 N -0.08 -0.66 0.00 0.00 2.43 -1.96 -1.46 114.38 112.66 3kfw h ARG 7 Ca 0.30 0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.47 3kfw h ARG 7 Cb 0.58 0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 30.27 3kfw h ARG 7 CO -0.82 -0.44 -0.25 0.66 -1.51 0.00 0.00 179.97 177.61 3kfw h SER 8 N -0.68 0.00 0.73 -3.80 4.64 -1.73 -0.45 113.55 112.25 3kfw h SER 8 Ca -0.04 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.08 3kfw h SER 8 Cb 0.57 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.64 3kfw h SER 8 CO 0.03 0.25 -0.88 -0.37 -0.87 0.00 0.00 176.83 175.00 3kfw h VAL 9 N 0.00 1.56 -0.11 0.95 -1.51 -1.03 -2.38 116.25 113.72 3kfw h VAL 9 Ca -0.00 -2.79 -0.11 0.00 -1.23 0.00 0.00 66.70 62.57 3kfw h VAL 9 Cb 0.54 2.54 -0.01 0.00 -2.13 0.00 0.00 31.29 32.23 3kfw h VAL 9 CO 0.03 0.81 -0.41 -0.37 -1.23 0.00 0.00 177.57 176.40 3kfw h VAL 10 N 0.05 1.31 0.01 7.19 -1.51 -0.68 -1.09 116.25 121.52 3kfw h VAL 10 Ca -0.03 -1.51 0.03 0.00 -1.23 0.00 0.00 66.70 63.96 3kfw h VAL 10 Cb 1.52 1.67 -0.04 0.00 -2.13 0.00 0.00 31.29 32.32 3kfw h VAL 10 CO 0.12 0.45 -0.21 -0.07 -1.23 0.00 0.00 177.57 176.63 3kfw h LEU 11 N 0.21 -0.62 -1.10 4.19 3.38 -1.05 -1.30 115.31 119.01 3kfw h LEU 11 Ca 0.02 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.06 3kfw h LEU 11 Cb 0.81 0.25 -0.04 0.00 0.09 0.00 0.00 40.66 41.78 3kfw h LEU 11 CO 0.06 -0.28 0.41 0.28 0.09 0.00 0.00 178.44 179.00 3kfw h SER 12 N -0.34 0.92 0.44 -0.43 0.02 -1.27 -1.52 113.55 111.37 3kfw h SER 12 Ca 0.06 -0.07 -0.08 0.00 -0.84 0.00 0.00 61.79 60.85 3kfw h SER 12 Cb 0.41 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.71 3kfw h SER 12 CO -0.19 0.74 -0.39 0.58 -1.14 0.00 0.00 176.83 176.43 3kfw h VAL 13 N 1.04 1.23 -0.00 2.27 2.07 -0.96 -2.76 116.25 119.14 3kfw h VAL 13 Ca 0.26 -1.38 0.00 0.00 0.82 0.00 0.00 66.70 66.41 3kfw h VAL 13 Cb 0.02 1.75 0.00 0.00 -1.52 0.00 0.00 31.29 31.55 3kfw h VAL 13 CO -0.04 0.39 -0.35 0.18 0.02 0.00 0.00 177.57 177.77 3kfw n LEU 14 N -3.99 0.83 -4.56 2.57 4.77 -0.51 -4.86 117.00 111.24 3kfw n LEU 14 Ca -0.02 -0.16 -0.62 0.00 -0.03 0.00 0.00 56.01 55.18 3kfw n LEU 14 Cb 0.43 -0.17 -0.10 0.00 -2.33 0.00 0.00 43.42 41.26 3kfw n LEU 14 CO 0.39 0.17 1.42 -0.11 -1.33 0.00 0.00 177.39 177.93 3kfw n LEU 15 N -0.97 1.33 0.00 2.23 7.94 -0.62 -0.17 117.00 126.74 3kfw n LEU 15 Ca 0.10 0.94 0.00 0.00 -1.11 0.00 0.00 56.01 55.94 3kfw n LEU 15 Cb 0.34 -0.96 0.00 0.00 0.53 0.00 0.00 43.42 43.33 3kfw n LEU 15 CO 0.29 -0.74 0.00 0.61 -1.11 0.00 0.00 177.39 176.44 3kfw n GLY 16 N 5.39 0.66 0.14 -3.96 0.00 -1.26 -4.67 105.19 101.49 3kfw n GLY 16 Ca 0.39 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.28 3kfw n GLY 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfw h ALA 17 N 0.00 -0.26 -1.06 4.61 0.00 -0.90 -3.46 119.26 118.19 3kfw h ALA 17 Ca 0.00 -0.19 -0.78 0.00 0.00 0.00 0.00 54.91 53.94 3kfw h ALA 17 Cb 0.06 0.10 0.05 0.00 0.00 0.00 0.00 17.79 18.00 3kfw h ALA 17 CO 0.00 -0.45 0.12 1.58 0.00 0.00 0.00 179.25 180.50 3kfw n HIS 18 N -5.04 0.76 1.52 0.00 -0.00 -1.26 -2.07 115.22 109.13 3kfw n HIS 18 Ca -0.09 1.02 0.14 0.00 -0.00 0.00 0.00 57.72 58.80 3kfw n HIS 18 Cb 0.24 -2.12 0.55 0.00 -0.00 0.00 0.00 29.99 28.66 3kfw n HIS 18 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 3kfw n PRO 19 N 1.69 1.51 -0.97 1.57 -0.04 -1.26 -5.12 135.00 132.38 3kfw n PRO 19 Ca 0.20 -0.83 -0.32 0.00 -0.04 0.00 0.00 63.50 62.51 3kfw n PRO 19 Cb 0.09 -1.48 0.14 0.00 -0.04 0.00 0.00 33.50 32.20 3kfw n PRO 19 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kfw s ALA 20 N -2.06 1.72 0.12 0.55 0.00 -0.88 -5.03 121.76 116.19 3kfw s ALA 20 Ca 0.37 0.71 0.09 0.00 0.00 0.00 0.00 51.96 53.13 3kfw s ALA 20 Cb 0.21 -3.46 -0.04 0.00 0.00 0.00 0.00 23.12 19.83 3kfw s ALA 20 CO 0.36 -2.44 -0.15 -1.58 0.00 0.00 0.00 175.76 171.94 3kfw s TRP 21 N -2.39 2.60 -0.13 0.00 0.52 -1.26 -4.66 118.94 113.61 3kfw s TRP 21 Ca 0.70 -0.23 0.01 0.00 0.02 0.00 0.00 56.10 56.60 3kfw s TRP 21 Cb -0.26 -1.36 0.02 0.00 -1.15 0.00 0.00 33.47 30.73 3kfw s TRP 21 CO 0.54 0.41 -0.15 0.00 0.02 0.00 0.00 176.95 177.77 3kfw s ALA 22 N -1.24 1.83 0.49 0.98 0.00 0.22 -4.85 121.76 119.20 3kfw s ALA 22 Ca 0.20 -0.85 -0.21 0.00 0.00 0.00 0.00 51.96 51.09 3kfw s ALA 22 Cb -0.10 -0.96 -0.07 0.00 0.00 0.00 0.00 23.12 21.98 3kfw s ALA 22 CO 0.12 -0.23 1.10 0.95 0.00 0.00 0.00 175.76 177.70 3kfw s THR 23 N 1.23 3.41 0.18 0.00 -4.23 -1.25 -0.32 115.64 114.66 3kfw s THR 23 Ca -0.01 0.95 -0.17 0.00 -1.18 0.00 0.00 61.69 61.28 3kfw s THR 23 Cb -0.14 -3.42 0.15 0.00 1.34 0.00 0.00 72.50 70.43 3kfw s THR 23 CO -0.06 -0.12 1.28 0.00 -0.54 0.00 0.00 174.62 175.17 3kfw n ALA 24 N -0.84 -0.19 -0.26 3.99 0.00 -1.26 -0.68 120.51 121.27 3kfw n ALA 24 Ca 0.09 0.80 0.07 0.00 0.00 0.00 0.00 53.44 54.40 3kfw n ALA 24 Cb 0.51 -0.32 0.21 0.00 0.00 0.00 0.00 19.45 19.85 3kfw n ALA 24 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kfw h SER 25 N 0.00 0.14 -0.24 0.00 0.87 -1.99 0.43 113.55 112.76 3kfw h SER 25 Ca 0.26 0.14 -0.10 0.00 -1.23 0.00 0.00 61.79 60.85 3kfw h SER 25 Cb 0.46 0.16 -0.00 0.00 -0.44 0.00 0.00 62.40 62.58 3kfw h SER 25 CO -0.81 0.00 -0.25 -0.33 -0.53 0.00 0.00 176.83 174.91 3kfw h GLU 26 N 0.34 0.60 -0.76 2.24 5.08 -1.26 -1.91 114.58 118.91 3kfw h GLU 26 Ca 0.44 -0.32 -0.05 0.00 -1.00 0.00 0.00 59.36 58.43 3kfw h GLU 26 Cb 0.76 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.99 3kfw h GLU 26 CO -0.49 0.92 0.28 -0.07 -1.00 0.00 0.00 179.01 178.65 3kfw h LEU 27 N 0.31 1.07 -0.73 1.33 3.38 -0.66 -0.10 115.31 119.92 3kfw h LEU 27 Ca 0.04 -0.18 0.09 0.00 0.09 0.00 0.00 57.88 57.92 3kfw h LEU 27 Cb 0.82 -0.28 -0.07 0.00 0.09 0.00 0.00 40.66 41.22 3kfw h LEU 27 CO 0.06 0.97 0.38 0.40 0.09 0.00 0.00 178.44 180.34 3kfw h ILE 28 N 1.12 0.88 -0.28 1.22 2.04 0.10 0.21 117.51 122.80 3kfw h ILE 28 Ca 0.25 -0.22 -0.07 0.00 1.00 0.00 0.00 64.86 65.82 3kfw h ILE 28 Cb 0.25 0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.49 3kfw h ILE 28 CO -0.02 0.12 -0.09 1.56 0.00 0.00 0.00 178.15 179.73 3kfw h GLN 29 N 0.65 0.55 0.00 2.37 4.20 -0.70 -3.17 115.11 119.02 3kfw h GLN 29 Ca 0.35 -0.22 0.00 0.00 0.06 0.00 0.00 58.65 58.84 3kfw h GLN 29 Cb 0.34 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.09 3kfw h GLN 29 CO -0.25 0.77 0.00 -0.07 -0.67 0.00 0.00 178.83 178.60 3kfw h LEU 30 N 0.30 0.00 -0.25 1.46 3.38 -0.78 -3.27 115.31 116.15 3kfw h LEU 30 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 3kfw h LEU 30 Cb 0.57 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.32 3kfw h LEU 30 CO 0.03 0.00 -0.51 1.07 0.09 0.00 0.00 178.44 179.13 3kfw n THR 31 N -2.89 0.00 -0.01 0.22 5.66 0.04 -4.46 114.28 112.84 3kfw n THR 31 Ca 0.03 -0.06 -0.07 0.00 -3.05 0.00 0.00 64.05 60.90 3kfw n THR 31 Cb 0.44 0.51 -0.13 0.00 -1.55 0.00 0.00 70.33 69.61 3kfw n THR 31 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3kfw h ALA 32 N 3.29 0.73 0.00 1.79 0.00 -1.60 -3.12 119.26 120.36 3kfw h ALA 32 Ca 0.00 -1.33 0.00 0.00 0.00 0.00 0.00 54.91 53.58 3kfw h ALA 32 Cb 0.53 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.74 3kfw h ALA 32 CO 0.00 1.45 0.00 -0.25 0.00 0.00 0.00 179.25 180.45 3kfw n ASP 33 N -3.03 0.48 0.01 0.00 9.92 -1.26 -0.25 116.55 122.42 3kfw n ASP 33 Ca -0.15 0.64 0.11 0.00 -0.53 0.00 0.00 54.79 54.87 3kfw n ASP 33 Cb 1.01 -0.74 -0.03 0.00 -0.64 0.00 0.00 41.12 40.72 3kfw n ASP 33 CO 0.00 0.00 0.00 0.49 0.13 0.00 0.00 177.20 177.82 3kfw n PHE 34 N -2.06 0.16 0.00 1.24 3.01 -1.20 -4.61 117.46 114.01 3kfw n PHE 34 Ca 0.01 0.05 0.00 0.00 1.01 0.00 0.00 57.45 58.52 3kfw n PHE 34 Cb 0.16 -0.35 0.00 0.00 -0.01 0.00 0.00 39.48 39.29 3kfw n PHE 34 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kfw n GLY 35 N 1.38 1.51 2.73 1.37 0.00 0.66 -5.00 105.19 107.84 3kfw n GLY 35 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 3kfw n GLY 35 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3kfw s ILE 36 N -2.00 0.94 1.17 -0.61 -4.36 -1.20 -5.01 121.20 110.12 3kfw s ILE 36 Ca 0.00 -1.56 -0.13 0.00 -0.26 0.00 0.00 60.65 58.70 3kfw s ILE 36 Cb 0.00 -1.71 0.27 0.00 1.25 0.00 0.00 42.46 42.27 3kfw s ILE 36 CO 0.00 -0.71 0.88 2.29 0.24 0.00 0.00 174.94 177.64 3kfw n LYS 37 N 4.66 -2.36 -0.09 0.37 -0.00 -1.26 -4.46 118.16 115.02 3kfw n LYS 37 Ca -0.00 -0.66 -0.02 0.00 -0.00 0.00 0.00 58.31 57.62 3kfw n LYS 37 Cb 0.41 -2.11 -0.02 0.00 -0.00 0.00 0.00 35.03 33.31 3kfw n LYS 37 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 3kfw n GLU 38 N -4.59 -0.10 0.00 -1.58 1.02 -1.26 -3.30 120.64 110.84 3kfw n GLU 38 Ca 0.03 0.68 0.00 0.00 -0.02 0.00 0.00 57.16 57.84 3kfw n GLU 38 Cb 0.55 -1.00 0.00 0.00 -0.02 0.00 0.00 31.44 30.97 3kfw n GLU 38 CO 0.00 0.00 0.00 -2.37 1.18 0.00 0.00 177.13 175.94 3kfw n THR 39 N -3.40 0.00 0.03 2.62 5.66 -1.26 -0.43 114.28 117.50 3kfw n THR 39 Ca 0.00 0.09 0.08 0.00 -3.05 0.00 0.00 64.05 61.18 3kfw n THR 39 Cb 0.06 -0.14 0.51 0.00 -1.55 0.00 0.00 70.33 69.21 3kfw n THR 39 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3kfw h THR 40 N 0.00 0.99 0.19 1.09 1.03 -1.90 -2.79 112.91 111.52 3kfw h THR 40 Ca 0.00 -0.12 -0.01 0.00 -0.01 0.00 0.00 66.41 66.27 3kfw h THR 40 Cb 0.00 0.61 0.00 0.00 -1.07 0.00 0.00 68.15 67.70 3kfw h THR 40 CO 0.00 0.06 -0.09 0.25 -0.01 0.00 0.00 175.52 175.73 3kfw h LEU 41 N 0.35 -0.21 -0.96 0.00 5.85 -0.84 -0.72 115.31 118.77 3kfw h LEU 41 Ca 0.16 -0.31 0.04 0.00 0.84 0.00 0.00 57.88 58.61 3kfw h LEU 41 Cb 0.20 0.06 -0.06 0.00 0.37 0.00 0.00 40.66 41.23 3kfw h LEU 41 CO -0.04 0.32 0.63 0.03 -0.34 0.00 0.00 178.44 179.04 3kfw h ARG 42 N -0.87 1.17 -0.39 1.25 3.08 -0.93 0.59 114.38 118.29 3kfw h ARG 42 Ca -0.03 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 59.90 3kfw h ARG 42 Cb 0.51 -0.26 -0.02 0.00 0.08 0.00 0.00 29.97 30.28 3kfw h ARG 42 CO 0.04 0.78 0.03 0.28 -1.07 0.00 0.00 179.97 180.03 3kfw h VAL 43 N 1.21 1.21 0.35 2.04 2.07 -1.53 -2.13 116.25 119.47 3kfw h VAL 43 Ca 0.39 -0.80 -0.02 0.00 0.82 0.00 0.00 66.70 67.08 3kfw h VAL 43 Cb 0.01 0.88 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 3kfw h VAL 43 CO -0.13 0.28 -0.17 0.00 0.02 0.00 0.00 177.57 177.58 3kfw h ALA 44 N 1.45 -0.47 -0.50 1.67 0.00 0.96 -0.88 119.26 121.49 3kfw h ALA 44 Ca 0.13 -0.19 0.10 0.00 0.00 0.00 0.00 54.91 54.95 3kfw h ALA 44 Cb 0.33 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 18.20 3kfw h ALA 44 CO 0.01 -0.58 -0.17 -0.07 0.00 0.00 0.00 179.25 178.44 3kfw h LEU 45 N -0.85 -0.61 -0.41 0.00 3.38 0.08 -0.35 115.31 116.55 3kfw h LEU 45 Ca -0.05 0.16 0.04 0.00 0.09 0.00 0.00 57.88 58.12 3kfw h LEU 45 Cb 0.53 0.36 -0.04 0.00 0.09 0.00 0.00 40.66 41.60 3kfw h LEU 45 CO 0.08 -0.21 0.19 0.74 0.09 0.00 0.00 178.44 179.33 3kfw h THR 46 N -0.06 0.94 0.00 0.22 2.02 -1.45 -1.67 112.91 112.91 3kfw h THR 46 Ca 0.24 -0.13 0.00 0.00 0.77 0.00 0.00 66.41 67.29 3kfw h THR 46 Cb 0.42 0.52 0.00 0.00 -1.74 0.00 0.00 68.15 67.35 3kfw h THR 46 CO -0.54 0.07 0.00 -1.14 0.37 0.00 0.00 175.52 174.28 3kfw n ARG 47 N -4.95 0.00 0.00 6.66 0.63 -0.14 -1.82 116.66 117.05 3kfw n ARG 47 Ca 0.02 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.95 3kfw n ARG 47 Cb 0.12 -0.99 0.00 0.00 0.45 0.00 0.00 32.46 32.04 3kfw n ARG 47 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 3kfw n VAL 49 N 0.50 0.00 0.10 5.15 0.31 -0.63 -1.15 118.33 122.60 3kfw n VAL 49 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.28 3kfw n VAL 49 Cb 0.00 0.00 0.10 0.00 -0.91 0.00 0.00 33.84 33.03 3kfw n VAL 49 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 3kfw h GLY 50 N 0.00 0.19 -0.87 2.92 0.00 -1.61 -3.19 103.07 100.52 3kfw h GLY 50 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 47.33 47.07 3kfw h GLY 50 CO 0.00 0.23 0.00 0.00 0.00 0.00 0.00 176.54 176.77 3kfw n ALA 51 N -2.46 2.52 -0.82 3.60 0.00 -0.30 -4.93 120.51 118.13 3kfw n ALA 51 Ca -0.02 -0.54 0.00 0.00 0.00 0.00 0.00 53.44 52.88 3kfw n ALA 51 Cb 0.66 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 19.03 3kfw n ALA 51 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kfw n GLY 52 N 1.17 0.50 0.12 0.00 0.00 -1.20 -4.98 105.19 100.80 3kfw n GLY 52 Ca 0.17 -0.89 -0.15 0.00 0.00 0.00 0.00 46.02 45.15 3kfw n GLY 52 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kfw n ASP 53 N 1.62 1.27 -4.44 1.61 8.00 -1.26 -4.72 116.55 118.62 3kfw n ASP 53 Ca 0.00 0.02 -0.23 0.00 0.71 0.00 0.00 54.79 55.29 3kfw n ASP 53 Cb 0.00 -0.01 -0.10 0.00 -0.02 0.00 0.00 41.12 40.99 3kfw n ASP 53 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 3kfw s LEU 54 N -6.24 2.56 0.02 0.64 1.43 -1.26 -1.46 118.68 114.37 3kfw s LEU 54 Ca -0.22 -1.00 0.06 0.00 -1.03 0.00 0.00 54.13 51.94 3kfw s LEU 54 Cb 0.08 -1.02 -0.03 0.00 0.03 0.00 0.00 46.19 45.25 3kfw s LEU 54 CO 0.72 0.01 -0.17 0.68 0.23 0.00 0.00 176.35 177.82 3kfw s VAL 55 N -2.48 2.84 0.18 -1.59 -7.23 -0.87 -4.00 120.40 107.25 3kfw s VAL 55 Ca 0.27 -1.06 0.09 0.00 -1.81 0.00 0.00 61.98 59.47 3kfw s VAL 55 Cb -0.05 -2.17 -0.04 0.00 0.56 0.00 0.00 36.38 34.68 3kfw s VAL 55 CO 0.13 0.41 -0.11 0.00 -0.31 0.00 0.00 175.10 175.22 3kfw s ARG 56 N -1.23 2.00 0.32 4.82 1.70 -1.26 -2.86 118.95 122.43 3kfw s ARG 56 Ca 0.14 -1.28 0.00 0.00 -0.47 0.00 0.00 55.73 54.12 3kfw s ARG 56 Cb -0.11 -2.13 -0.00 0.00 -0.57 0.00 0.00 34.95 32.14 3kfw s ARG 56 CO 0.04 0.43 0.40 -1.13 -1.08 0.00 0.00 175.30 173.97 3kfw n SER 57 N 0.11 -1.11 -0.04 -2.89 3.41 -0.03 -4.96 113.62 108.11 3kfw n SER 57 Ca -0.11 -2.80 0.20 0.00 -0.26 0.00 0.00 58.87 55.89 3kfw n SER 57 Cb 0.55 2.14 0.66 0.00 -0.26 0.00 0.00 64.21 67.31 3kfw n SER 57 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kfw h ALA 58 N 1.98 2.46 -0.00 7.33 0.00 -2.04 -1.69 119.26 127.30 3kfw h ALA 58 Ca -0.24 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3kfw h ALA 58 Cb 1.09 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.91 3kfw h ALA 58 CO 0.33 -0.63 -0.19 -0.25 0.00 0.00 0.00 179.25 178.51 3kfw n ASP 59 N -4.39 0.61 0.00 0.00 8.00 -1.26 -5.03 116.55 114.48 3kfw n ASP 59 Ca 0.11 -0.56 0.00 0.00 0.71 0.00 0.00 54.79 55.05 3kfw n ASP 59 Cb 0.62 -0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.72 3kfw n ASP 59 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kfw n GLY 60 N 1.34 0.81 2.95 0.44 0.00 -0.64 -3.82 105.19 106.27 3kfw n GLY 60 Ca 0.12 -0.92 -0.12 0.00 0.00 0.00 0.00 46.02 45.10 3kfw n GLY 60 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kfw s TYR 61 N 0.00 0.26 0.16 1.61 2.02 0.56 -0.85 117.35 121.11 3kfw s TYR 61 Ca 0.00 -0.23 -0.16 0.00 -0.37 0.00 0.00 57.07 56.31 3kfw s TYR 61 Cb 0.00 -0.17 0.03 0.00 -0.40 0.00 0.00 41.96 41.42 3kfw s TYR 61 CO 0.00 -0.07 0.44 -0.98 -1.57 0.00 0.00 175.55 173.38 3kfw s ARG 62 N -0.65 1.21 0.52 -0.62 1.70 -1.14 0.73 118.95 120.71 3kfw s ARG 62 Ca -0.05 -0.82 -0.23 0.00 -0.47 0.00 0.00 55.73 54.16 3kfw s ARG 62 Cb -0.05 0.48 -0.06 0.00 -0.57 0.00 0.00 34.95 34.76 3kfw s ARG 62 CO -0.00 -0.49 1.39 -0.51 -1.08 0.00 0.00 175.30 174.61 3kfw s LEU 63 N -2.85 3.93 0.57 -1.89 1.02 -1.26 -2.05 118.68 116.14 3kfw s LEU 63 Ca 0.07 2.84 -0.20 0.00 0.02 0.00 0.00 54.13 56.86 3kfw s LEU 63 Cb 0.01 -4.17 -0.04 0.00 0.02 0.00 0.00 46.19 42.01 3kfw s LEU 63 CO -0.07 -1.48 1.21 -0.24 0.02 0.00 0.00 176.35 175.79 3kfw n SER 64 N -0.79 1.93 -0.26 2.29 2.88 -0.53 -4.59 113.62 114.55 3kfw n SER 64 Ca 0.09 0.90 0.04 0.00 -1.33 0.00 0.00 58.87 58.57 3kfw n SER 64 Cb 0.44 -1.51 0.27 0.00 -0.75 0.00 0.00 64.21 62.66 3kfw n SER 64 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 3kfw h ASP 65 N 0.99 0.84 1.14 -3.46 3.32 -1.90 0.12 116.42 117.47 3kfw h ASP 65 Ca -0.50 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.46 3kfw h ASP 65 Cb 1.33 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.69 3kfw h ASP 65 CO 0.54 0.55 -0.45 0.08 -1.72 0.00 0.00 179.24 178.24 3kfw h ARG 66 N 0.96 0.00 -0.07 3.56 0.11 -1.93 -1.31 114.38 115.70 3kfw h ARG 66 Ca 0.35 0.00 -0.20 0.00 0.10 0.00 0.00 59.98 60.23 3kfw h ARG 66 Cb 0.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.26 3kfw h ARG 66 CO -0.12 0.45 -0.79 -0.07 0.10 0.00 0.00 179.97 179.53 3kfw h LEU 67 N 0.00 0.58 -0.17 0.08 4.07 -1.69 -2.60 115.31 115.59 3kfw h LEU 67 Ca -0.00 -0.40 -0.01 0.00 0.08 0.00 0.00 57.88 57.54 3kfw h LEU 67 Cb 1.14 -0.17 -0.01 0.00 1.08 0.00 0.00 40.66 42.70 3kfw h LEU 67 CO 0.06 1.17 0.07 0.25 -1.08 0.00 0.00 178.44 178.91 3kfw h LEU 68 N 0.31 0.23 -1.37 1.67 5.85 -0.69 0.16 115.31 121.47 3kfw h LEU 68 Ca -0.05 -0.15 -0.05 0.00 0.84 0.00 0.00 57.88 58.48 3kfw h LEU 68 Cb 1.40 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 42.35 3kfw h LEU 68 CO 0.14 0.31 -0.10 0.00 -0.34 0.00 0.00 178.44 178.46 3kfw h ALA 69 N 0.92 1.49 -0.52 1.25 0.00 -1.35 0.13 119.26 121.18 3kfw h ALA 69 Ca 0.06 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 3kfw h ALA 69 Cb 0.15 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3kfw h ALA 69 CO -0.01 0.36 -0.02 -0.09 0.00 0.00 0.00 179.25 179.50 3kfw h ARG 70 N 0.28 0.93 -0.61 0.00 9.65 -1.14 -2.36 114.38 121.14 3kfw h ARG 70 Ca 0.06 -0.31 -0.08 0.00 -1.10 0.00 0.00 59.98 58.55 3kfw h ARG 70 Cb 0.35 -0.08 -0.02 0.00 -1.39 0.00 0.00 29.97 28.83 3kfw h ARG 70 CO 0.02 0.96 0.05 0.37 2.80 0.00 0.00 179.97 184.17 3kfw h GLN 71 N 0.80 1.04 -0.30 0.20 -0.00 -0.29 -2.63 115.11 113.93 3kfw h GLN 71 Ca 0.15 -0.31 -0.08 0.00 -0.00 0.00 0.00 58.65 58.41 3kfw h GLN 71 Cb 0.55 -0.11 -0.02 0.00 0.00 0.00 0.00 27.48 27.91 3kfw h GLN 71 CO 0.03 1.00 -0.15 -0.09 0.00 0.00 0.00 178.83 179.61 3kfw h ARG 72 N 0.94 0.53 0.06 1.69 2.43 -0.93 -2.85 114.38 116.25 3kfw h ARG 72 Ca 0.18 -0.17 -0.23 0.00 -0.81 0.00 0.00 59.98 58.94 3kfw h ARG 72 Cb 0.50 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.99 3kfw h ARG 72 CO 0.02 0.67 -1.06 0.00 -1.51 0.00 0.00 179.97 178.09 3kfw h ARG 73 N 0.49 0.19 -0.67 0.20 3.08 -1.32 -2.72 114.38 113.62 3kfw h ARG 73 Ca 0.08 -0.28 0.11 0.00 0.07 0.00 0.00 59.98 59.96 3kfw h ARG 73 Cb 0.55 0.10 -0.08 0.00 0.08 0.00 0.00 29.97 30.62 3kfw h ARG 73 CO 0.04 1.09 0.26 0.37 -1.07 0.00 0.00 179.97 180.65 3kfw h GLN 74 N 0.07 0.43 0.00 0.04 4.15 -1.35 -2.34 115.11 116.11 3kfw h GLN 74 Ca -0.08 -0.03 -0.20 0.00 0.77 0.00 0.00 58.65 59.12 3kfw h GLN 74 Cb 1.77 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 29.35 3kfw h GLN 74 CO 0.16 0.28 -0.88 -0.44 -1.93 0.00 0.00 178.83 176.03 3kfw h ASP 75 N 0.44 0.26 0.00 -0.69 3.32 -1.40 -2.40 116.42 115.95 3kfw h ASP 75 Ca 0.35 -0.21 0.00 0.00 0.02 0.00 0.00 57.03 57.19 3kfw h ASP 75 Cb 0.46 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.93 3kfw h ASP 75 CO -0.34 1.01 0.00 1.21 -1.72 0.00 0.00 179.24 179.41 3kfw n GLU 76 N -3.65 0.94 -0.92 3.56 4.07 -1.04 -1.09 120.64 122.52 3kfw n GLU 76 Ca -0.04 0.00 -0.02 0.00 -0.06 0.00 0.00 57.16 57.04 3kfw n GLU 76 Cb 0.81 -1.42 0.31 0.00 -0.06 0.00 0.00 31.44 31.08 3kfw n GLU 76 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kfw n ALA 77 N -0.92 4.26 -0.93 4.31 0.00 -0.88 -3.06 120.51 123.28 3kfw n ALA 77 Ca 0.19 -2.03 0.00 0.00 0.00 0.00 0.00 53.44 51.60 3kfw n ALA 77 Cb 0.09 -1.21 0.00 0.00 0.00 0.00 0.00 19.45 18.33 3kfw n ALA 77 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kfw n ARG 79 N 0.08 0.00 -3.10 0.00 3.00 -0.25 -4.95 116.66 111.45 3kfw n ARG 79 Ca 0.35 0.00 -0.41 0.00 -0.00 0.00 0.00 57.85 57.79 3kfw n ARG 79 Cb 1.26 -0.93 -0.06 0.00 0.00 0.00 0.00 32.46 32.73 3kfw n ARG 79 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 3kfw s PRO 80 N 4.18 4.12 -0.33 -0.14 0.05 -1.17 -4.94 135.00 136.77 3kfw s PRO 80 Ca 0.00 0.57 -0.36 0.00 0.05 0.00 0.00 61.00 61.26 3kfw s PRO 80 Cb 0.00 -3.65 -0.16 0.00 0.05 0.00 0.00 34.50 30.75 3kfw s PRO 80 CO 0.00 -0.41 1.19 -2.13 0.05 0.00 0.00 177.00 175.70 3kfw n ARG 81 N 5.69 0.00 -3.98 4.56 3.00 -1.26 -4.92 116.66 119.75 3kfw n ARG 81 Ca -0.00 0.00 -0.24 0.00 -0.00 0.00 0.00 57.85 57.61 3kfw n ARG 81 Cb 0.49 -1.17 -0.03 0.00 0.00 0.00 0.00 32.46 31.75 3kfw n ARG 81 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.63 177.55 3kfw s THR 82 N 1.98 5.17 0.01 5.15 -1.32 -1.26 -4.59 115.64 120.78 3kfw s THR 82 Ca 0.80 -0.87 0.08 0.00 -1.21 0.00 0.00 61.69 60.50 3kfw s THR 82 Cb -1.14 -3.72 -0.02 0.00 -1.51 0.00 0.00 72.50 66.10 3kfw s THR 82 CO 0.61 -0.19 -0.25 -0.13 -2.21 0.00 0.00 174.62 172.45 3kfw s ARG 83 N -3.50 1.93 0.10 7.08 0.52 -0.85 -5.03 118.95 119.19 3kfw s ARG 83 Ca 0.34 -0.98 -0.35 0.00 -0.52 0.00 0.00 55.73 54.21 3kfw s ARG 83 Cb -0.10 -1.96 -0.18 0.00 0.52 0.00 0.00 34.95 33.23 3kfw s ARG 83 CO 0.28 0.53 0.98 0.00 0.02 0.00 0.00 175.30 177.11 3kfw n ALA 84 N 2.18 -2.57 -2.80 2.13 0.00 -1.26 -4.71 120.51 113.48 3kfw n ALA 84 Ca -0.16 0.52 -0.33 0.00 0.00 0.00 0.00 53.44 53.47 3kfw n ALA 84 Cb 0.52 -1.81 -0.07 0.00 0.00 0.00 0.00 19.45 18.08 3kfw n ALA 84 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kfw s TRP 85 N -0.25 3.34 -0.09 0.00 -0.00 -1.26 -4.99 118.94 115.69 3kfw s TRP 85 Ca 0.80 0.25 0.14 0.00 -0.00 0.00 0.00 56.10 57.28 3kfw s TRP 85 Cb -1.06 -1.77 0.21 0.00 -0.00 0.00 0.00 33.47 30.85 3kfw s TRP 85 CO 0.55 0.57 1.11 0.72 -0.00 0.00 0.00 176.95 179.90 3kfw n HIS 86 N 1.26 0.00 0.00 5.86 8.25 -1.26 -4.99 115.22 124.33 3kfw n HIS 86 Ca -0.14 -0.72 0.00 0.00 -0.26 0.00 0.00 57.72 56.60 3kfw n HIS 86 Cb 0.53 -0.12 0.00 0.00 1.12 0.00 0.00 29.99 31.52 3kfw n HIS 86 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kfw n GLY 87 N -1.03 0.49 3.87 -1.41 0.00 -1.26 -5.07 105.19 100.79 3kfw n GLY 87 Ca 0.12 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.80 3kfw n GLY 87 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3kfw s ASN 88 N -2.74 6.61 -0.03 1.61 0.01 -1.26 -4.47 114.94 114.67 3kfw s ASN 88 Ca 0.00 0.75 0.06 0.00 -0.71 0.00 0.00 52.86 52.97 3kfw s ASN 88 Cb 0.00 -2.16 -0.02 0.00 0.41 0.00 0.00 41.25 39.48 3kfw s ASN 88 CO 0.00 0.14 -0.22 0.26 -1.51 0.00 0.00 177.10 175.77 3kfw s TRP 89 N -1.46 2.45 0.71 2.20 0.52 0.96 -1.36 118.94 122.97 3kfw s TRP 89 Ca 0.35 -0.38 -0.12 0.00 0.02 0.00 0.00 56.10 55.97 3kfw s TRP 89 Cb -0.13 -1.55 0.17 0.00 -1.15 0.00 0.00 33.47 30.81 3kfw s TRP 89 CO 0.19 0.01 0.82 0.72 0.02 0.00 0.00 176.95 178.71 3kfw n HIS 90 N 2.45 -3.83 -3.21 -1.98 8.25 0.13 -1.02 115.22 115.99 3kfw n HIS 90 Ca -0.16 -0.73 0.04 0.00 -0.26 0.00 0.00 57.72 56.60 3kfw n HIS 90 Cb 0.51 -0.71 -0.04 0.00 1.12 0.00 0.00 29.99 30.88 3kfw n HIS 90 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3kfw s LEU 92 N 0.00 -0.19 -0.27 2.41 1.43 -0.03 -1.82 118.68 120.21 3kfw s LEU 92 Ca 0.49 0.23 -0.10 0.00 -1.03 0.00 0.00 54.13 53.72 3kfw s LEU 92 Cb -0.03 1.21 -0.04 0.00 0.03 0.00 0.00 46.19 47.36 3kfw s LEU 92 CO 0.35 -0.04 0.15 -0.63 0.23 0.00 0.00 176.35 176.41 3kfw s ILE 93 N 2.31 4.94 -0.07 -0.59 -1.09 -0.71 -1.44 121.20 124.55 3kfw s ILE 93 Ca -0.01 0.04 -0.29 0.00 -2.23 0.00 0.00 60.65 58.16 3kfw s ILE 93 Cb -0.03 -3.34 -0.02 0.00 -1.58 0.00 0.00 42.46 37.49 3kfw s ILE 93 CO -0.15 0.28 0.96 0.54 -1.23 0.00 0.00 174.94 175.35 3kfw s VAL 94 N 1.69 4.84 -0.52 2.92 0.11 -0.06 -0.23 120.40 129.16 3kfw s VAL 94 Ca 0.07 1.97 0.05 0.00 -2.93 0.00 0.00 61.98 61.14 3kfw s VAL 94 Cb -0.16 -4.28 0.10 0.00 -1.53 0.00 0.00 36.38 30.51 3kfw s VAL 94 CO 0.08 0.08 0.93 0.35 -3.33 0.00 0.00 175.10 173.21 3kfw n THR 95 N 4.29 0.58 -3.82 5.04 -2.24 -1.21 -4.94 114.28 111.98 3kfw n THR 95 Ca 0.07 -0.79 -0.13 0.00 -2.27 0.00 0.00 64.05 60.93 3kfw n THR 95 Cb 0.50 0.75 -0.14 0.00 -2.10 0.00 0.00 70.33 69.34 3kfw n THR 95 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 3kfw s SER 96 N -0.76 -0.07 -0.21 3.42 0.01 -1.26 -5.03 113.70 109.80 3kfw s SER 96 Ca 0.09 0.17 -0.23 0.00 1.31 0.00 0.00 55.95 57.28 3kfw s SER 96 Cb 0.05 0.13 -0.02 0.00 0.21 0.00 0.00 66.02 66.40 3kfw s SER 96 CO 0.07 -0.06 0.75 -0.63 0.41 0.00 0.00 173.24 173.78 3kfw s ILE 97 N 0.36 4.92 0.32 1.44 1.01 -1.26 -5.02 121.20 122.97 3kfw s ILE 97 Ca -0.03 1.42 -0.28 0.00 0.00 0.00 0.00 60.65 61.75 3kfw s ILE 97 Cb -0.04 -4.05 -0.13 0.00 0.01 0.00 0.00 42.46 38.26 3kfw s ILE 97 CO -0.01 0.02 1.30 0.61 0.00 0.00 0.00 174.94 176.86 3kfw n GLY 98 N 3.75 0.59 0.28 6.18 0.00 -1.26 -4.91 105.19 109.82 3kfw n GLY 98 Ca 0.02 0.34 0.12 0.00 0.00 0.00 0.00 46.02 46.50 3kfw n GLY 98 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3kfw h THR 99 N 2.61 0.77 -4.13 2.61 2.02 -1.96 -3.44 112.91 111.39 3kfw h THR 99 Ca -0.46 0.00 -0.17 0.00 0.77 0.00 0.00 66.41 66.55 3kfw h THR 99 Cb 1.28 0.99 -0.11 0.00 -1.74 0.00 0.00 68.15 68.57 3kfw h THR 99 CO 0.65 0.00 -0.34 1.51 0.37 0.00 0.00 175.52 177.70 3kfw s ASP 100 N -6.62 0.19 0.21 4.18 1.47 -1.26 -5.06 116.67 109.78 3kfw s ASP 100 Ca -0.05 -1.21 -0.09 0.00 1.18 0.00 0.00 52.55 52.38 3kfw s ASP 100 Cb 0.16 0.51 0.23 0.00 -0.34 0.00 0.00 42.92 43.48 3kfw s ASP 100 CO 0.61 -1.04 1.84 0.00 0.68 0.00 0.00 175.17 177.27 3kfw h ALA 101 N 2.38 0.97 -0.38 2.11 0.00 -1.99 0.64 119.26 122.99 3kfw h ALA 101 Ca -0.30 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 3kfw h ALA 101 Cb 1.25 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 3kfw h ALA 101 CO 0.43 0.21 0.24 -0.09 0.00 0.00 0.00 179.25 180.03 3kfw h ARG 102 N 0.86 0.51 -0.06 0.00 2.43 -1.98 0.42 114.38 116.57 3kfw h ARG 102 Ca 0.30 -0.04 0.03 0.00 -0.81 0.00 0.00 59.98 59.46 3kfw h ARG 102 Cb 0.07 -0.11 -0.04 0.00 -0.42 0.00 0.00 29.97 29.48 3kfw h ARG 102 CO -0.13 0.37 -0.14 1.15 -1.51 0.00 0.00 179.97 179.71 3kfw h THR 103 N 0.51 0.64 -0.64 0.20 2.02 -1.87 0.24 112.91 114.01 3kfw h THR 103 Ca 0.14 0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.23 3kfw h THR 103 Cb -0.02 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.01 3kfw h THR 103 CO -0.03 0.00 0.07 0.03 0.37 0.00 0.00 175.52 175.96 3kfw h ARG 104 N -0.20 1.08 -0.46 6.66 3.08 -0.67 -1.64 114.38 122.23 3kfw h ARG 104 Ca 0.07 -0.31 -0.04 0.00 0.07 0.00 0.00 59.98 59.77 3kfw h ARG 104 Cb 0.30 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.20 3kfw h ARG 104 CO -0.18 1.01 0.13 0.00 -1.07 0.00 0.00 179.97 179.87 3kfw h ALA 105 N 1.06 1.37 -0.13 0.04 0.00 -0.79 -2.68 119.26 118.12 3kfw h ALA 105 Ca 0.19 -0.16 -0.16 0.00 0.00 0.00 0.00 54.91 54.77 3kfw h ALA 105 Cb 0.48 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kfw h ALA 105 CO 0.02 0.46 -0.61 0.00 0.00 0.00 0.00 179.25 179.12 3kfw h ALA 106 N 1.48 0.70 -0.41 0.00 0.00 -0.26 -1.83 119.26 118.94 3kfw h ALA 106 Ca 0.15 -0.54 0.04 0.00 0.00 0.00 0.00 54.91 54.56 3kfw h ALA 106 Cb 0.22 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 3kfw h ALA 106 CO -0.01 0.71 0.20 1.25 0.00 0.00 0.00 179.25 181.40 3kfw h LEU 107 N 0.34 0.27 0.25 0.00 5.85 -0.98 0.21 115.31 121.26 3kfw h LEU 107 Ca -0.01 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.73 3kfw h LEU 107 Cb 1.15 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 42.16 3kfw h LEU 107 CO 0.11 0.20 -0.12 0.03 -0.34 0.00 0.00 178.44 178.32 3kfw h ARG 108 N 0.40 -0.33 -0.88 1.25 3.08 -1.30 -1.98 114.38 114.62 3kfw h ARG 108 Ca 0.18 0.02 0.19 0.00 0.07 0.00 0.00 59.98 60.44 3kfw h ARG 108 Cb 0.10 0.07 -0.06 0.00 0.08 0.00 0.00 29.97 30.16 3kfw h ARG 108 CO -0.14 -0.17 0.58 1.15 -1.07 0.00 0.00 179.97 180.32 3kfw h THR 109 N -0.40 0.70 0.00 2.04 2.02 -1.18 -0.22 112.91 115.87 3kfw h THR 109 Ca -0.03 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.01 3kfw h THR 109 Cb 0.31 0.26 0.00 0.00 -1.74 0.00 0.00 68.15 66.97 3kfw h THR 109 CO 0.06 0.07 0.00 0.00 0.37 0.00 0.00 175.52 176.02 3kfw n HIS 112 N 0.56 0.00 -0.28 0.00 8.25 -0.09 -2.23 115.22 121.43 3kfw n HIS 112 Ca 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.48 3kfw n HIS 112 Cb 0.30 0.00 0.23 0.00 1.12 0.00 0.00 29.99 31.64 3kfw n HIS 112 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 3kfw h HIS 113 N 0.00 1.03 -0.24 4.41 6.17 -1.66 -0.65 115.15 124.21 3kfw h HIS 113 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 3kfw h HIS 113 Cb 0.00 -0.34 0.00 0.00 2.52 0.00 0.00 27.41 29.59 3kfw h HIS 113 CO 0.00 0.59 0.00 1.63 0.71 0.00 0.00 177.93 180.86 3kfw n LYS 114 N -4.45 1.73 -3.32 5.26 5.02 -0.95 -4.94 118.16 116.51 3kfw n LYS 114 Ca 0.11 -1.11 -0.18 0.00 -2.02 0.00 0.00 58.31 55.11 3kfw n LYS 114 Cb 0.12 -1.33 0.07 0.00 -0.02 0.00 0.00 35.03 33.87 3kfw n LYS 114 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3kfw n ARG 115 N 0.36 -6.15 -3.39 1.97 1.74 -0.25 -5.02 116.66 105.92 3kfw n ARG 115 Ca 0.14 0.68 -0.35 0.00 -0.77 0.00 0.00 57.85 57.55 3kfw n ARG 115 Cb 0.30 -5.27 -0.06 0.00 -1.02 0.00 0.00 32.46 26.42 3kfw n ARG 115 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3kfw s PHE 116 N -3.27 3.58 0.06 -1.55 0.40 -1.26 -4.81 117.98 111.12 3kfw s PHE 116 Ca 0.31 1.01 0.03 0.00 -0.60 0.00 0.00 56.93 57.68 3kfw s PHE 116 Cb -0.14 -2.33 -0.04 0.00 0.51 0.00 0.00 43.02 41.02 3kfw s PHE 116 CO 0.60 0.42 0.03 0.20 0.70 0.00 0.00 175.22 177.17 3kfw s GLY 117 N -1.81 1.95 -0.49 4.36 0.00 -1.26 -4.47 107.32 105.61 3kfw s GLY 117 Ca 0.39 -1.03 -0.23 0.00 0.00 0.00 0.00 44.72 43.85 3kfw s GLY 117 CO 0.19 -0.98 0.81 1.85 0.00 0.00 0.00 173.10 174.97 3kfw s GLU 118 N -2.14 3.34 0.46 2.90 2.12 -1.26 -4.24 118.70 119.89 3kfw s GLU 118 Ca 0.25 -0.26 0.20 0.00 0.36 0.00 0.00 54.97 55.52 3kfw s GLU 118 Cb -0.12 -3.99 1.12 0.00 0.26 0.00 0.00 34.13 31.40 3kfw s GLU 118 CO 0.18 -1.23 1.98 1.25 -0.54 0.00 0.00 175.26 176.89 3kfw h LEU 119 N 10.31 0.00 0.00 2.70 5.85 -1.15 -3.44 115.31 129.58 3kfw h LEU 119 Ca -0.25 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.47 3kfw h LEU 119 Cb 1.08 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.11 3kfw h LEU 119 CO 1.00 0.20 0.00 -2.11 -0.34 0.00 0.00 178.44 177.19 3kfw n ARG 120 N -3.94 0.00 -1.49 1.25 1.85 -1.23 -4.99 116.66 108.11 3kfw n ARG 120 Ca -0.02 0.00 -0.54 0.00 -1.00 0.00 0.00 57.85 56.29 3kfw n ARG 120 Cb 0.29 0.00 -0.08 0.00 -1.05 0.00 0.00 32.46 31.62 3kfw n ARG 120 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 177.63 176.77 3kfw n GLU 121 N -0.50 0.95 -0.64 2.89 0.28 -1.26 -1.86 120.64 120.50 3kfw n GLU 121 Ca 0.00 0.29 0.00 0.00 -0.16 0.00 0.00 57.16 57.29 3kfw n GLU 121 Cb 0.00 -2.22 0.00 0.00 1.43 0.00 0.00 31.44 30.65 3kfw n GLU 121 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3kfw n GLY 122 N 6.06 0.76 3.03 -1.84 0.00 -1.26 -5.01 105.19 106.93 3kfw n GLY 122 Ca 0.39 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.10 3kfw n GLY 122 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kfw s VAL 123 N -2.70 2.05 0.33 1.61 1.01 -0.77 -0.88 120.40 121.05 3kfw s VAL 123 Ca 0.00 -1.66 0.09 0.00 0.00 0.00 0.00 61.98 60.41 3kfw s VAL 123 Cb 0.00 -2.24 -0.05 0.00 0.00 0.00 0.00 36.38 34.09 3kfw s VAL 123 CO 0.00 -0.13 0.02 0.26 0.00 0.00 0.00 175.10 175.25 3kfw s TRP 124 N 1.13 2.57 0.00 5.22 0.52 -0.52 -0.52 118.94 127.34 3kfw s TRP 124 Ca -0.05 -0.41 0.00 0.00 0.02 0.00 0.00 56.10 55.65 3kfw s TRP 124 Cb -0.20 -1.48 0.00 0.00 -1.15 0.00 0.00 33.47 30.65 3kfw s TRP 124 CO -0.06 0.47 0.00 2.89 0.02 0.00 0.00 176.95 180.27 3kfw n ARG 126 N -0.97 0.00 -1.54 4.98 1.85 -0.76 -0.85 116.66 119.37 3kfw n ARG 126 Ca -0.04 0.00 -0.34 0.00 -1.00 0.00 0.00 57.85 56.47 3kfw n ARG 126 Cb 0.62 0.00 0.08 0.00 -1.05 0.00 0.00 32.46 32.11 3kfw n ARG 126 CO 0.00 0.00 0.00 -2.14 -0.01 0.00 0.00 177.63 175.48 3kfw s PRO 127 N -2.00 2.33 -0.09 2.89 0.02 -1.26 0.18 135.00 137.06 3kfw s PRO 127 Ca 0.00 1.71 0.04 0.00 0.02 0.00 0.00 61.00 62.77 3kfw s PRO 127 Cb 0.00 -1.86 0.26 0.00 0.02 0.00 0.00 34.50 32.92 3kfw s PRO 127 CO 0.00 -1.68 0.99 -0.40 -0.33 0.00 0.00 177.00 175.58 3kfw n ASP 128 N -2.56 2.70 0.21 2.53 5.75 -0.46 -4.10 116.55 120.62 3kfw n ASP 128 Ca 0.13 -2.35 0.08 0.00 -0.01 0.00 0.00 54.79 52.64 3kfw n ASP 128 Cb 0.50 -0.57 0.44 0.00 -1.03 0.00 0.00 41.12 40.47 3kfw n ASP 128 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 3kfw h ASN 129 N 1.15 0.00 -3.37 -1.12 -1.07 -1.84 -3.41 115.58 105.92 3kfw h ASN 129 Ca 0.04 0.00 -0.55 0.00 0.07 0.00 0.00 56.30 55.86 3kfw h ASN 129 Cb 1.11 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 37.32 3kfw h ASN 129 CO 0.20 0.27 0.06 -0.76 0.07 0.00 0.00 177.43 177.28 3kfw s LEU 130 N -7.03 4.55 -1.23 6.14 1.43 -1.26 -2.01 118.68 119.27 3kfw s LEU 130 Ca -0.00 1.43 -0.20 0.00 -1.03 0.00 0.00 54.13 54.32 3kfw s LEU 130 Cb 0.11 -3.10 -0.02 0.00 0.03 0.00 0.00 46.19 43.22 3kfw s LEU 130 CO 0.65 0.24 1.86 0.47 0.23 0.00 0.00 176.35 179.80 3kfw n ASP 131 N 1.61 3.90 -4.69 2.29 10.43 -1.26 -4.99 116.55 123.84 3kfw n ASP 131 Ca -0.08 -2.80 -0.56 0.00 2.57 0.00 0.00 54.79 53.92 3kfw n ASP 131 Cb 0.50 -1.71 -0.07 0.00 1.84 0.00 0.00 41.12 41.68 3kfw n ASP 131 CO 0.00 0.00 0.00 -0.11 -1.07 0.00 0.00 177.20 176.02 3kfw n LEU 132 N 11.07 2.56 -4.22 0.64 7.94 -1.26 -4.97 117.00 128.76 3kfw n LEU 132 Ca 0.47 1.01 -0.33 0.00 -1.11 0.00 0.00 56.01 56.05 3kfw n LEU 132 Cb 0.46 -1.19 -0.16 0.00 0.53 0.00 0.00 43.42 43.06 3kfw n LEU 132 CO 0.75 -0.38 -0.51 -0.62 -1.11 0.00 0.00 177.39 175.52 3kfw s ASP 133 N 3.95 3.39 -0.03 1.96 -1.08 -1.26 -5.10 116.67 118.50 3kfw s ASP 133 Ca 0.98 -0.53 -0.30 0.00 -0.52 0.00 0.00 52.55 52.18 3kfw s ASP 133 Cb -0.99 -1.50 -0.04 0.00 -1.46 0.00 0.00 42.92 38.92 3kfw s ASP 133 CO 0.62 0.09 1.29 -0.76 0.52 0.00 0.00 175.17 176.93 3kfw s LEU 134 N 0.76 4.30 -0.47 -1.34 1.43 -1.26 -4.89 118.68 117.21 3kfw s LEU 134 Ca -0.07 1.95 -0.04 0.00 -1.03 0.00 0.00 54.13 54.94 3kfw s LEU 134 Cb -0.16 -3.56 -0.09 0.00 0.03 0.00 0.00 46.19 42.42 3kfw s LEU 134 CO -0.00 -0.64 2.06 -1.84 0.23 0.00 0.00 176.35 176.16 3kfw n GLU 135 N 5.22 1.52 0.00 1.70 -0.00 -1.26 -4.87 120.64 122.96 3kfw n GLU 135 Ca 0.12 -1.00 0.00 0.00 -0.00 0.00 0.00 57.16 56.28 3kfw n GLU 135 Cb 0.45 -2.13 0.00 0.00 -0.00 0.00 0.00 31.44 29.76 3kfw n GLU 135 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.13 177.56 3kfw n SER 136 N 3.60 0.00 0.00 -1.84 7.64 -1.26 -4.05 113.62 117.71 3kfw n SER 136 Ca 0.33 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.21 3kfw n SER 136 Cb 0.27 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.47 3kfw n SER 136 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 3kfw n ASP 137 N 6.02 0.00 0.00 6.43 10.43 -1.26 -3.19 116.55 134.98 3kfw n ASP 137 Ca 0.00 0.29 0.00 0.00 2.57 0.00 0.00 54.79 57.65 3kfw n ASP 137 Cb 0.00 0.00 0.00 0.00 1.84 0.00 0.00 41.12 42.96 3kfw n ASP 137 CO 0.00 0.00 0.00 1.33 -1.07 0.00 0.00 177.20 177.46 3kfw n VAL 138 N -0.39 0.00 -0.01 2.53 0.24 -1.26 0.72 118.33 120.16 3kfw n VAL 138 Ca 0.00 0.00 -0.05 0.00 -2.04 0.00 0.00 64.34 62.25 3kfw n VAL 138 Cb 0.00 0.00 0.14 0.00 -1.47 0.00 0.00 33.84 32.51 3kfw n VAL 138 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kfw n ALA 139 N -2.58 3.62 -0.32 2.33 0.00 -1.26 -4.42 120.51 117.88 3kfw n ALA 139 Ca 0.00 -1.19 0.01 0.00 0.00 0.00 0.00 53.44 52.27 3kfw n ALA 139 Cb 0.00 -1.15 0.20 0.00 0.00 0.00 0.00 19.45 18.50 3kfw n ALA 139 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfw h ALA 140 N 2.21 1.42 -0.42 0.00 0.00 2.50 -3.37 119.26 121.60 3kfw h ALA 140 Ca 0.16 -0.04 -0.71 0.00 0.00 0.00 0.00 54.91 54.32 3kfw h ALA 140 Cb 1.59 -0.32 -0.07 0.00 0.00 0.00 0.00 17.79 18.99 3kfw h ALA 140 CO 0.40 0.48 2.84 2.89 0.00 0.00 0.00 179.25 185.86 3kfw n ARG 141 N -4.45 4.24 -3.90 0.00 1.85 -1.26 -4.82 116.66 108.32 3kfw n ARG 141 Ca 0.12 -2.99 -0.09 0.00 -1.00 0.00 0.00 57.85 53.89 3kfw n ARG 141 Cb 0.11 -2.67 -0.09 0.00 -1.05 0.00 0.00 32.46 28.76 3kfw n ARG 141 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 3kfw s VAL 142 N -0.04 0.14 0.00 8.89 -7.23 -1.26 -3.35 120.40 117.55 3kfw s VAL 142 Ca 0.60 -1.13 0.00 0.00 -1.81 0.00 0.00 61.98 59.64 3kfw s VAL 142 Cb 0.19 -1.08 0.00 0.00 0.56 0.00 0.00 36.38 36.05 3kfw s VAL 142 CO -0.09 -0.62 0.00 -1.14 -0.31 0.00 0.00 175.10 172.94 3kfw n ARG 143 N 0.46 2.96 0.00 4.82 0.63 0.68 -4.90 116.66 121.31 3kfw n ARG 143 Ca -0.17 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.76 3kfw n ARG 143 Cb 0.60 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.51 3kfw n ARG 143 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 3kfw n LEU 145 N 0.00 0.00 -4.63 6.15 4.77 -1.26 -1.74 117.00 120.29 3kfw n LEU 145 Ca 0.00 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.64 3kfw n LEU 145 Cb 0.00 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 40.99 3kfw n LEU 145 CO 0.00 0.00 -0.35 -0.89 -1.33 0.00 0.00 177.39 174.82 3kfw s THR 146 N -2.00 3.95 0.12 -5.08 2.01 -1.26 -4.59 115.64 108.79 3kfw s THR 146 Ca 0.00 -0.47 -0.03 0.00 0.31 0.00 0.00 61.69 61.50 3kfw s THR 146 Cb 0.00 -2.66 -0.03 0.00 0.01 0.00 0.00 72.50 69.81 3kfw s THR 146 CO 0.00 0.54 0.09 0.00 -0.69 0.00 0.00 174.62 174.55 3kfw s ALA 147 N -0.90 0.59 0.03 7.40 0.00 -0.19 -4.94 121.76 123.75 3kfw s ALA 147 Ca 0.14 -1.28 0.03 0.00 0.00 0.00 0.00 51.96 50.86 3kfw s ALA 147 Cb -0.11 0.74 -0.02 0.00 0.00 0.00 0.00 23.12 23.73 3kfw s ALA 147 CO 0.04 -0.49 -0.10 -0.98 0.00 0.00 0.00 175.76 174.22 3kfw s ARG 148 N -4.00 0.70 0.13 0.00 1.70 -1.26 -0.03 118.95 116.19 3kfw s ARG 148 Ca 0.19 -0.61 0.07 0.00 -0.47 0.00 0.00 55.73 54.91 3kfw s ARG 148 Cb 0.07 -0.63 -0.04 0.00 -0.57 0.00 0.00 34.95 33.78 3kfw s ARG 148 CO -0.01 0.15 -0.03 0.34 -1.08 0.00 0.00 175.30 174.66 3kfw s ASP 149 N -0.99 4.69 0.27 -2.89 2.15 -1.26 -5.05 116.67 113.60 3kfw s ASP 149 Ca -0.02 -0.35 0.23 0.00 0.43 0.00 0.00 52.55 52.85 3kfw s ASP 149 Cb -0.07 -0.99 0.25 0.00 -0.30 0.00 0.00 42.92 41.81 3kfw s ASP 149 CO 0.01 0.14 1.35 -0.33 -0.17 0.00 0.00 175.17 176.16 3kfw h GLU 150 N 3.15 0.00 -2.44 4.34 5.08 -2.01 -3.36 114.58 119.34 3kfw h GLU 150 Ca -0.48 0.00 -0.60 0.00 -1.00 0.00 0.00 59.36 57.29 3kfw h GLU 150 Cb 1.18 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 30.02 3kfw h GLU 150 CO 0.56 0.00 -0.73 0.00 -1.00 0.00 0.00 179.01 177.85 3kfw n ALA 151 N -2.06 3.44 0.23 3.43 0.00 -1.26 -4.97 120.51 119.31 3kfw n ALA 151 Ca 0.02 -4.25 0.10 0.00 0.00 0.00 0.00 53.44 49.31 3kfw n ALA 151 Cb 0.52 -0.90 0.52 0.00 0.00 0.00 0.00 19.45 19.58 3kfw n ALA 151 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 3kfw h PRO 152 N 4.69 0.00 0.00 0.00 0.13 -2.00 -0.28 132.00 134.54 3kfw h PRO 152 Ca 0.17 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 65.19 3kfw h PRO 152 Cb 0.76 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.87 3kfw h PRO 152 CO 0.68 0.23 -0.54 0.00 -0.23 0.00 0.00 178.00 178.14 3kfw h ALA 153 N 1.77 0.86 0.03 -0.56 0.00 -1.92 -0.66 119.26 118.78 3kfw h ALA 153 Ca -0.00 -0.49 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 3kfw h ALA 153 Cb 0.64 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3kfw h ALA 153 CO 0.03 0.67 -0.01 0.22 0.00 0.00 0.00 179.25 180.16 3kfw h ASP 154 N 0.00 -0.03 -0.52 0.00 3.58 -1.77 -2.19 116.42 115.48 3kfw h ASP 154 Ca -0.01 -0.68 0.07 0.00 0.42 0.00 0.00 57.03 56.83 3kfw h ASP 154 Cb 1.13 0.01 -0.10 0.00 1.72 0.00 0.00 39.33 42.10 3kfw h ASP 154 CO 0.07 0.72 -0.50 0.25 -2.88 0.00 0.00 179.24 176.90 3kfw h LEU 155 N -0.85 -1.71 -0.84 2.28 5.85 -1.04 -1.04 115.31 117.95 3kfw h LEU 155 Ca -0.00 0.25 0.21 0.00 0.84 0.00 0.00 57.88 59.18 3kfw h LEU 155 Cb 0.72 0.74 -0.14 0.00 0.37 0.00 0.00 40.66 42.34 3kfw h LEU 155 CO 0.01 -0.36 0.11 0.00 -0.34 0.00 0.00 178.44 177.85 3kfw h ALA 156 N 0.30 1.05 0.00 1.25 0.00 -1.18 0.74 119.26 121.43 3kfw h ALA 156 Ca 0.13 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.29 3kfw h ALA 156 Cb 0.57 0.40 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3kfw h ALA 156 CO -0.66 -0.46 0.00 0.78 0.00 0.00 0.00 179.25 178.91 3kfw h GLY 157 N 0.13 0.00 0.33 0.00 0.00 -0.54 -2.00 103.07 100.98 3kfw h GLY 157 Ca 0.50 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 47.47 3kfw h GLY 157 CO -0.70 0.00 -2.21 -0.18 0.00 0.00 0.00 176.54 173.45 3kfw n GLN 158 N -2.39 0.69 -0.09 4.80 -0.06 0.24 -4.35 117.38 116.22 3kfw n GLN 158 Ca 0.01 0.18 -0.14 0.00 -2.00 0.00 0.00 57.00 55.04 3kfw n GLN 158 Cb 0.17 -1.62 -0.04 0.00 -4.06 0.00 0.00 30.24 24.69 3kfw n GLN 158 CO 0.00 0.00 0.00 -0.07 -0.20 0.00 0.00 177.06 176.79 3kfw h LEU 159 N 0.02 0.86 -8.90 1.69 3.38 -0.97 -3.46 115.31 107.93 3kfw h LEU 159 Ca -0.49 -0.51 -0.58 0.00 0.09 0.00 0.00 57.88 56.39 3kfw h LEU 159 Cb 2.02 -0.24 -0.19 0.00 0.09 0.00 0.00 40.66 42.34 3kfw h LEU 159 CO 0.01 1.20 -0.80 0.26 0.09 0.00 0.00 178.44 179.19 3kfw s TRP 160 N -4.23 2.03 -1.16 1.13 0.51 -0.77 -4.25 118.94 112.21 3kfw s TRP 160 Ca -0.12 -0.42 -0.21 0.00 -2.12 0.00 0.00 56.10 53.24 3kfw s TRP 160 Cb 0.09 -1.02 0.04 0.00 -0.81 0.00 0.00 33.47 31.78 3kfw s TRP 160 CO 0.86 0.39 1.65 0.34 -0.51 0.00 0.00 176.95 179.68 3kfw s ASP 161 N -2.59 6.49 0.08 2.95 2.15 -1.26 -4.51 116.67 119.97 3kfw s ASP 161 Ca 0.17 -1.90 -0.15 0.00 0.43 0.00 0.00 52.55 51.10 3kfw s ASP 161 Cb -0.07 -2.58 -0.14 0.00 -0.30 0.00 0.00 42.92 39.83 3kfw s ASP 161 CO 0.08 -1.52 1.32 -0.07 -0.17 0.00 0.00 175.17 174.80 3kfw h LEU 162 N 13.31 0.77 -0.97 -1.34 3.38 -1.89 -2.49 115.31 126.08 3kfw h LEU 162 Ca 0.31 -0.58 -0.07 0.00 0.09 0.00 0.00 57.88 57.63 3kfw h LEU 162 Cb 0.94 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 3kfw h LEU 162 CO 1.42 1.21 -0.04 0.77 0.09 0.00 0.00 178.44 181.89 3kfw h SER 163 N 0.36 0.68 0.52 -0.43 4.64 -1.95 -2.22 113.55 115.14 3kfw h SER 163 Ca -0.01 -0.17 -0.10 0.00 -0.47 0.00 0.00 61.79 61.04 3kfw h SER 163 Cb 1.13 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 63.02 3kfw h SER 163 CO 0.11 0.77 -0.48 1.23 -0.87 0.00 0.00 176.83 177.59 3kfw h GLY 164 N 0.95 0.00 1.52 -0.77 0.00 -1.96 0.81 103.07 103.63 3kfw h GLY 164 Ca 0.13 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.17 3kfw h GLY 164 CO 0.02 0.00 -1.32 -0.25 0.00 0.00 0.00 176.54 174.99 3kfw h TRP 165 N 0.00 0.51 0.55 5.60 7.01 -1.33 -2.03 115.95 126.27 3kfw h TRP 165 Ca -0.00 -0.37 -0.02 0.00 2.11 0.00 0.00 58.89 60.60 3kfw h TRP 165 Cb 0.86 -0.02 -0.00 0.00 -2.10 0.00 0.00 29.16 27.90 3kfw h TRP 165 CO 0.00 1.32 -0.30 1.15 -2.79 0.00 0.00 178.44 177.82 3kfw h THR 166 N 0.08 0.38 -0.91 2.65 2.02 -1.32 -1.89 112.91 113.92 3kfw h THR 166 Ca -0.16 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.12 3kfw h THR 166 Cb 1.99 0.38 -0.08 0.00 -1.74 0.00 0.00 68.15 68.71 3kfw h THR 166 CO 0.20 0.00 0.55 -0.08 0.37 0.00 0.00 175.52 176.56 3kfw h GLU 167 N -0.79 0.87 -0.05 6.66 4.81 -0.88 -1.86 114.58 123.35 3kfw h GLU 167 Ca -0.07 -0.05 -0.11 0.00 -0.13 0.00 0.00 59.36 59.00 3kfw h GLU 167 Cb 0.63 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.80 3kfw h GLU 167 CO 0.09 0.58 -0.46 0.00 -0.73 0.00 0.00 179.01 178.49 3kfw h ALA 168 N 1.49 1.14 0.07 2.92 0.00 -1.35 -2.04 119.26 121.49 3kfw h ALA 168 Ca 0.44 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kfw h ALA 168 Cb 0.40 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.11 3kfw h ALA 168 CO -0.25 0.61 -0.03 0.78 0.00 0.00 0.00 179.25 180.35 3kfw h GLY 169 N 1.36 -0.10 0.20 0.00 0.00 -0.62 -2.72 103.07 101.19 3kfw h GLY 169 Ca 0.00 0.04 0.15 0.00 0.00 0.00 0.00 47.33 47.52 3kfw h GLY 169 CO 0.07 -0.04 0.43 0.45 0.00 0.00 0.00 176.54 177.45 3kfw h HIS 170 N -0.73 0.75 -0.90 5.60 -0.00 -1.39 -1.39 115.15 117.09 3kfw h HIS 170 Ca -0.01 0.03 0.01 0.00 -0.00 0.00 0.00 60.37 60.40 3kfw h HIS 170 Cb 0.59 -0.21 -0.04 0.00 -0.00 0.00 0.00 27.41 27.75 3kfw h HIS 170 CO 0.12 0.17 0.59 -0.09 -0.00 0.00 0.00 177.93 178.72 3kfw h ARG 171 N 0.60 1.20 -0.42 2.45 2.43 -1.30 -1.57 114.38 117.78 3kfw h ARG 171 Ca 0.47 -0.08 -0.09 0.00 -0.81 0.00 0.00 59.98 59.47 3kfw h ARG 171 Cb 0.67 -0.27 -0.02 0.00 -0.42 0.00 0.00 29.97 29.94 3kfw h ARG 171 CO -0.37 0.80 -0.09 -0.07 -1.51 0.00 0.00 179.97 178.73 3kfw h LEU 172 N 1.23 0.72 0.25 3.80 3.38 -1.03 -0.28 115.31 123.37 3kfw h LEU 172 Ca 0.33 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 3kfw h LEU 172 Cb -0.13 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.43 3kfw h LEU 172 CO -0.07 0.84 -0.12 -0.07 0.09 0.00 0.00 178.44 179.11 3kfw h LEU 173 N 0.67 -0.28 -0.99 1.67 3.38 -0.81 -2.89 115.31 116.06 3kfw h LEU 173 Ca 0.12 0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.28 3kfw h LEU 173 Cb 0.55 0.07 -0.11 0.00 0.09 0.00 0.00 40.66 41.26 3kfw h LEU 173 CO 0.03 -0.20 0.59 1.23 0.09 0.00 0.00 178.44 180.18 3kfw h GLY 174 N -0.34 1.74 -0.88 0.83 0.00 -1.22 -0.64 103.07 102.57 3kfw h GLY 174 Ca -0.03 -0.35 0.00 0.00 0.00 0.00 0.00 47.33 46.95 3kfw h GLY 174 CO 0.06 -0.06 0.00 1.22 0.00 0.00 0.00 176.54 177.75 3kfw n ASP 175 N -4.78 0.15 0.00 0.19 8.00 -0.12 -1.32 116.55 118.67 3kfw n ASP 175 Ca 0.23 -0.33 0.00 0.00 0.71 0.00 0.00 54.79 55.39 3kfw n ASP 175 Cb 0.55 -0.07 0.00 0.00 -0.02 0.00 0.00 41.12 41.58 3kfw n ASP 175 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kfw n ALA 177 N 0.31 0.00 0.78 2.24 0.00 -0.25 -0.71 120.51 122.88 3kfw n ALA 177 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.57 3kfw n ALA 177 Cb 0.04 0.00 0.47 0.00 0.00 0.00 0.00 19.45 19.95 3kfw n ALA 177 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfw n ALA 178 N 0.00 2.39 -1.77 0.00 0.00 -0.43 -4.90 120.51 115.80 3kfw n ALA 178 Ca 0.00 -0.08 -0.37 0.00 0.00 0.00 0.00 53.44 53.00 3kfw n ALA 178 Cb 0.00 -1.44 0.01 0.00 0.00 0.00 0.00 19.45 18.02 3kfw n ALA 178 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfw s ALA 179 N -3.06 2.81 -0.03 0.00 0.00 0.11 -4.93 121.76 116.66 3kfw s ALA 179 Ca 0.12 0.98 0.04 0.00 0.00 0.00 0.00 51.96 53.09 3kfw s ALA 179 Cb 0.15 -3.42 -0.06 0.00 0.00 0.00 0.00 23.12 19.80 3kfw s ALA 179 CO 0.58 -0.87 0.05 -2.37 0.00 0.00 0.00 175.76 173.15 3kfw n THR 180 N -0.95 0.17 0.00 0.00 5.66 -1.26 -4.91 114.28 112.99 3kfw n THR 180 Ca 0.10 -0.15 0.00 0.00 -3.05 0.00 0.00 64.05 60.95 3kfw n THR 180 Cb 0.49 -0.38 0.00 0.00 -1.55 0.00 0.00 70.33 68.89 3kfw n THR 180 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 3kfw n ASP 181 N -1.96 0.00 0.00 1.09 5.68 -1.26 -5.03 116.55 115.07 3kfw n ASP 181 Ca -0.04 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.25 3kfw n ASP 181 Cb 0.43 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.41 3kfw n ASP 181 CO 0.00 0.00 0.00 -2.65 -1.33 0.00 0.00 177.20 173.22 3kfw n PRO 183 N 0.00 0.00 -0.06 0.11 -0.02 -1.26 -0.81 135.00 132.96 3kfw n PRO 183 Ca 0.00 0.00 -0.09 0.00 -2.02 0.00 0.00 63.50 61.39 3kfw n PRO 183 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 33.50 33.46 3kfw n PRO 183 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 3kfw h GLY 184 N 0.00 0.31 0.95 -1.23 0.00 -1.98 -2.39 103.07 98.73 3kfw h GLY 184 Ca 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 47.33 47.27 3kfw h GLY 184 CO 0.00 0.06 0.60 3.21 0.00 0.00 0.00 176.54 180.41 3kfw h ARG 185 N 0.24 1.16 0.32 4.80 3.08 -1.32 -2.06 114.38 120.60 3kfw h ARG 185 Ca 0.10 -0.07 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 3kfw h ARG 185 Cb 0.03 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.81 3kfw h ARG 185 CO -0.07 0.77 -0.22 0.35 -1.07 0.00 0.00 179.97 179.73 3kfw h PHE 186 N 1.19 -0.57 -0.88 3.04 3.57 -1.79 0.13 116.94 121.63 3kfw h PHE 186 Ca 0.35 -0.00 0.05 0.00 3.53 0.00 0.00 57.97 61.90 3kfw h PHE 186 Cb -0.07 0.21 -0.06 0.00 2.79 0.00 0.00 35.95 38.81 3kfw h PHE 186 CO -0.01 -0.33 0.56 0.28 -2.23 0.00 0.00 178.31 176.58 3kfw h VAL 187 N -0.53 1.09 -0.51 1.41 2.07 -1.25 -1.56 116.25 116.97 3kfw h VAL 187 Ca -0.03 -0.36 -0.04 0.00 0.82 0.00 0.00 66.70 67.09 3kfw h VAL 187 Cb 0.45 -0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.14 3kfw h VAL 187 CO 0.02 0.19 0.15 0.58 0.02 0.00 0.00 177.57 178.52 3kfw h VAL 188 N 1.05 1.23 -0.28 2.57 2.07 -1.15 -2.10 116.25 119.63 3kfw h VAL 188 Ca 0.37 -0.80 0.05 0.00 0.82 0.00 0.00 66.70 67.13 3kfw h VAL 188 Cb 0.11 0.79 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 3kfw h VAL 188 CO -0.15 0.29 0.02 0.00 0.02 0.00 0.00 177.57 177.75 3kfw h ALA 189 N 1.01 0.26 -0.71 1.67 0.00 -0.37 -1.90 119.26 119.22 3kfw h ALA 189 Ca 0.16 0.07 0.09 0.00 0.00 0.00 0.00 54.91 55.23 3kfw h ALA 189 Cb 0.30 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 3kfw h ALA 189 CO -0.00 -0.40 0.47 0.00 0.00 0.00 0.00 179.25 179.32 3kfw h ALA 190 N 1.23 1.83 0.00 0.00 0.00 -1.26 -0.13 119.26 120.93 3kfw h ALA 190 Ca 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3kfw h ALA 190 Cb 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3kfw h ALA 190 CO -0.21 0.03 0.00 0.00 0.00 0.00 0.00 179.25 179.08 3kfw n ALA 191 N -2.47 1.50 0.00 0.00 0.00 -0.71 -1.94 120.51 116.88 3kfw n ALA 191 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 3kfw n ALA 191 Cb 0.31 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.76 3kfw n ALA 191 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kfw n VAL 193 N 0.58 0.00 0.10 0.00 0.31 -0.06 -0.67 118.33 118.59 3kfw n VAL 193 Ca 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 64.34 64.37 3kfw n VAL 193 Cb 0.08 0.00 0.44 0.00 -0.91 0.00 0.00 33.84 33.45 3kfw n VAL 193 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 3kfw h ARG 194 N 0.00 0.31 -0.11 5.55 3.08 -1.64 -2.29 114.38 119.27 3kfw h ARG 194 Ca 0.00 -0.04 -0.15 0.00 0.07 0.00 0.00 59.98 59.86 3kfw h ARG 194 Cb 0.00 -0.06 0.01 0.00 0.08 0.00 0.00 29.97 30.00 3kfw h ARG 194 CO 0.00 0.31 -0.50 1.25 -1.07 0.00 0.00 179.97 179.97 3kfw h HIS 195 N 0.31 0.72 -0.12 3.04 2.76 -1.16 -3.21 115.15 117.49 3kfw h HIS 195 Ca 0.08 -0.31 -0.00 0.00 -2.20 0.00 0.00 60.37 57.93 3kfw h HIS 195 Cb 0.16 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 29.00 3kfw h HIS 195 CO 0.00 1.09 0.06 -0.07 -1.30 0.00 0.00 177.93 177.71 3kfw h LEU 196 N 0.14 0.14 -2.02 0.26 3.38 -1.76 -2.54 115.31 112.92 3kfw h LEU 196 Ca -0.03 -0.01 0.11 0.00 0.09 0.00 0.00 57.88 58.04 3kfw h LEU 196 Cb 1.14 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 3kfw h LEU 196 CO 0.10 0.13 0.27 -0.07 0.09 0.00 0.00 178.44 178.96 3kfw h LEU 197 N 0.17 0.00 -1.81 1.67 3.38 -1.42 0.52 115.31 117.83 3kfw h LEU 197 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 3kfw h LEU 197 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 3kfw h LEU 197 CO -0.01 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.87 3kfw n THR 198 N -4.36 0.34 -1.70 0.22 -2.24 -0.96 -4.96 114.28 100.62 3kfw n THR 198 Ca 0.06 -0.57 -0.43 0.00 -2.27 0.00 0.00 64.05 60.85 3kfw n THR 198 Cb 0.46 0.78 -0.03 0.00 -2.10 0.00 0.00 70.33 69.44 3kfw n THR 198 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kfw n ASP 199 N 1.02 3.95 0.00 3.42 -0.08 0.18 -5.08 116.55 119.96 3kfw n ASP 199 Ca 0.18 1.02 0.00 0.00 -1.51 0.00 0.00 54.79 54.48 3kfw n ASP 199 Cb 0.50 -1.55 0.00 0.00 2.34 0.00 0.00 41.12 42.41 3kfw n ASP 199 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 3kfw n PRO 200 N 4.86 0.00 -3.57 -0.67 -0.04 -1.26 -4.95 135.00 129.36 3kfw n PRO 200 Ca 0.17 0.18 -0.16 0.00 -0.04 0.00 0.00 63.50 63.65 3kfw n PRO 200 Cb 0.36 -0.83 -0.07 0.00 -0.04 0.00 0.00 33.50 32.92 3kfw n PRO 200 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kfw s LEU 202 N -2.07 -0.51 0.51 1.53 1.43 -1.26 -4.98 118.68 113.34 3kfw s LEU 202 Ca 0.00 0.84 -0.21 0.00 -1.03 0.00 0.00 54.13 53.73 3kfw s LEU 202 Cb 0.00 2.37 -0.06 0.00 0.03 0.00 0.00 46.19 48.52 3kfw s LEU 202 CO 0.00 -0.50 1.15 -2.16 0.23 0.00 0.00 176.35 175.07 3kfw s PRO 203 N -0.79 3.50 0.00 1.29 0.04 -1.26 -4.80 135.00 132.99 3kfw s PRO 203 Ca -0.08 1.69 0.00 0.00 0.04 0.00 0.00 61.00 62.65 3kfw s PRO 203 Cb -0.02 -2.17 0.00 0.00 0.04 0.00 0.00 34.50 32.36 3kfw s PRO 203 CO 0.07 -0.74 0.00 0.00 0.04 0.00 0.00 177.00 176.37 3kfw n ALA 204 N -0.98 0.00 0.29 8.56 0.00 -1.26 -0.68 120.51 126.45 3kfw n ALA 204 Ca 0.10 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.72 3kfw n ALA 204 Cb 0.50 0.00 0.98 0.00 0.00 0.00 0.00 19.45 20.93 3kfw n ALA 204 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3kfw h GLU 205 N 0.00 0.00 0.00 0.00 3.07 -1.98 -2.25 114.58 113.42 3kfw h GLU 205 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3kfw h GLU 205 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 3kfw h GLU 205 CO 0.00 0.00 -0.72 1.28 -1.40 0.00 0.00 179.01 178.17 3kfw n LEU 206 N -2.82 0.44 -4.69 1.33 4.77 0.15 -4.95 117.00 111.23 3kfw n LEU 206 Ca -0.02 -0.41 -0.42 0.00 -0.03 0.00 0.00 56.01 55.13 3kfw n LEU 206 Cb 0.13 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.19 3kfw n LEU 206 CO 0.16 0.11 1.10 -0.76 -1.33 0.00 0.00 177.39 176.67 3kfw s LEU 207 N -2.77 4.32 0.58 2.23 1.43 -0.85 -4.95 118.68 118.68 3kfw s LEU 207 Ca 0.03 2.12 -0.18 0.00 -1.03 0.00 0.00 54.13 55.06 3kfw s LEU 207 Cb 0.08 -3.56 -0.04 0.00 0.03 0.00 0.00 46.19 42.70 3kfw s LEU 207 CO 0.47 -0.70 1.13 -2.84 0.23 0.00 0.00 176.35 174.64 3kfw s PRO 208 N 2.22 3.16 0.39 1.29 0.02 -1.26 -4.96 135.00 135.86 3kfw s PRO 208 Ca 0.63 1.55 0.28 0.00 0.02 0.00 0.00 61.00 63.48 3kfw s PRO 208 Cb -0.31 -1.98 1.04 0.00 0.02 0.00 0.00 34.50 33.26 3kfw s PRO 208 CO 0.27 -0.99 1.82 0.00 -0.33 0.00 0.00 177.00 177.76 3kfw h ALA 209 N 0.81 1.00 -0.33 -1.55 0.00 -1.98 -1.68 119.26 115.53 3kfw h ALA 209 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.42 3kfw h ALA 209 Cb 1.26 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.05 3kfw h ALA 209 CO 0.56 0.00 0.00 -0.40 0.00 0.00 0.00 179.25 179.41 3kfw n ASP 210 N -2.68 3.44 -4.66 0.00 5.75 -1.26 -4.95 116.55 112.17 3kfw n ASP 210 Ca 0.02 -2.45 -0.42 0.00 -0.01 0.00 0.00 54.79 51.93 3kfw n ASP 210 Cb 0.32 -0.56 -0.03 0.00 -1.03 0.00 0.00 41.12 39.82 3kfw n ASP 210 CO 0.00 0.00 0.00 0.86 -0.11 0.00 0.00 177.20 177.95 3kfw s TRP 211 N -1.91 2.00 -2.00 2.11 -0.11 -0.63 -4.92 118.94 113.47 3kfw s TRP 211 Ca 0.30 0.17 0.05 0.00 1.22 0.00 0.00 56.10 57.84 3kfw s TRP 211 Cb 0.22 -3.94 0.15 0.00 -1.50 0.00 0.00 33.47 28.40 3kfw s TRP 211 CO 0.10 -3.96 1.12 -0.35 -4.62 0.00 0.00 176.95 169.24 3kfw n PRO 212 N 6.91 1.33 0.13 5.86 -0.04 -1.26 -4.58 135.00 143.35 3kfw n PRO 212 Ca 0.17 -0.52 -0.13 0.00 -0.04 0.00 0.00 63.50 62.98 3kfw n PRO 212 Cb 0.42 -1.12 -0.06 0.00 -0.04 0.00 0.00 33.50 32.70 3kfw n PRO 212 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 3kfw h GLY 213 N 5.67 -0.62 1.01 0.55 0.00 -1.98 0.09 103.07 107.79 3kfw h GLY 213 Ca 0.00 0.37 -0.02 0.00 0.00 0.00 0.00 47.33 47.68 3kfw h GLY 213 CO 0.00 -0.25 0.34 0.00 0.00 0.00 0.00 176.54 176.64 3kfw h ALA 214 N 0.08 0.88 -0.61 3.60 0.00 -2.00 -0.77 119.26 120.45 3kfw h ALA 214 Ca 0.02 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 54.84 3kfw h ALA 214 Cb 0.57 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 3kfw h ALA 214 CO -0.17 0.43 0.35 0.78 0.00 0.00 0.00 179.25 180.64 3kfw h GLY 215 N 0.94 0.87 0.93 0.00 0.00 -1.82 -0.64 103.07 103.35 3kfw h GLY 215 Ca 0.24 -0.25 -0.11 0.00 0.00 0.00 0.00 47.33 47.21 3kfw h GLY 215 CO -0.03 0.19 -0.25 1.41 0.00 0.00 0.00 176.54 177.85 3kfw h LEU 216 N 0.67 0.68 -0.36 3.11 3.38 -0.35 -2.29 115.31 120.15 3kfw h LEU 216 Ca 0.26 -0.47 0.03 0.00 0.09 0.00 0.00 57.88 57.79 3kfw h LEU 216 Cb 0.09 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 3kfw h LEU 216 CO -0.14 1.01 0.17 0.03 0.09 0.00 0.00 178.44 179.60 3kfw h ARG 217 N 0.36 0.34 -0.85 1.13 3.08 -1.10 -1.69 114.38 115.64 3kfw h ARG 217 Ca 0.04 -0.02 0.05 0.00 0.07 0.00 0.00 59.98 60.12 3kfw h ARG 217 Cb 0.81 -0.08 -0.06 0.00 0.08 0.00 0.00 29.97 30.73 3kfw h ARG 217 CO 0.06 0.22 0.53 0.00 -1.07 0.00 0.00 179.97 179.72 3kfw h ALA 218 N 1.20 1.15 -0.29 0.04 0.00 -1.06 0.18 119.26 120.48 3kfw h ALA 218 Ca 0.16 -0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.89 3kfw h ALA 218 Cb 0.09 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 3kfw h ALA 218 CO -0.12 0.31 -0.47 0.00 0.00 0.00 0.00 179.25 178.97 3kfw h ALA 219 N 1.39 0.62 -0.24 0.00 0.00 -1.29 0.27 119.26 120.00 3kfw h ALA 219 Ca 0.36 -0.48 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 3kfw h ALA 219 Cb 0.12 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 3kfw h ALA 219 CO -0.15 0.68 -0.06 -0.92 0.00 0.00 0.00 179.25 178.79 3kfw h TYR 220 N 0.62 0.52 -0.32 0.00 5.03 -1.02 -2.03 116.97 119.78 3kfw h TYR 220 Ca 0.03 -0.11 -0.04 0.00 2.58 0.00 0.00 58.73 61.20 3kfw h TYR 220 Cb 1.04 -0.13 -0.02 0.00 1.55 0.00 0.00 36.73 39.18 3kfw h TYR 220 CO 0.06 0.69 0.04 1.25 -1.32 0.00 0.00 178.16 178.88 3kfw h HIS 221 N 0.20 0.47 -0.44 -3.82 2.76 -0.43 -0.27 115.15 113.62 3kfw h HIS 221 Ca 0.06 -0.03 -0.08 0.00 -2.20 0.00 0.00 60.37 58.11 3kfw h HIS 221 Cb 0.52 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 29.32 3kfw h HIS 221 CO 0.05 0.44 -0.05 -0.44 -1.30 0.00 0.00 177.93 176.64 3kfw h ASP 222 N 0.46 0.81 -0.24 3.26 3.32 -0.39 -1.34 116.42 122.31 3kfw h ASP 222 Ca 0.11 -0.33 -0.04 0.00 0.02 0.00 0.00 57.03 56.79 3kfw h ASP 222 Cb 0.24 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 3kfw h ASP 222 CO 0.00 0.95 0.01 0.15 -1.72 0.00 0.00 179.24 178.64 3kfw h PHE 223 N 0.65 0.44 -0.94 4.55 3.57 -0.90 -0.99 116.94 123.33 3kfw h PHE 223 Ca 0.12 -0.07 0.11 0.00 3.53 0.00 0.00 57.97 61.65 3kfw h PHE 223 Cb 0.57 -0.12 -0.07 0.00 2.79 0.00 0.00 35.95 39.12 3kfw h PHE 223 CO 0.04 0.57 0.60 0.00 -2.23 0.00 0.00 178.31 177.29 3kfw h ALA 224 N 0.82 1.60 -0.09 2.41 0.00 -1.03 -2.77 119.26 120.20 3kfw h ALA 224 Ca 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 3kfw h ALA 224 Cb 0.39 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 3kfw h ALA 224 CO 0.01 0.19 0.01 1.15 0.00 0.00 0.00 179.25 180.61 3kfw h THR 225 N 0.92 1.24 0.00 0.00 2.02 -1.09 -1.46 112.91 114.54 3kfw h THR 225 Ca 0.44 -0.75 0.00 0.00 0.77 0.00 0.00 66.41 66.87 3kfw h THR 225 Cb 0.45 1.57 0.00 0.00 -1.74 0.00 0.00 68.15 68.42 3kfw h THR 225 CO -0.21 0.21 0.00 0.00 0.37 0.00 0.00 175.52 175.90 3kfw n ALA 226 N -2.28 1.22 0.00 6.16 0.00 -0.39 -0.94 120.51 124.29 3kfw n ALA 226 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3kfw n ALA 226 Cb 0.19 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.71 3kfw n ALA 226 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kfw n ALA 228 N 0.78 0.00 -0.13 0.00 0.00 -0.55 -2.17 120.51 118.44 3kfw n ALA 228 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 3kfw n ALA 228 Cb 0.00 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.50 3kfw n ALA 228 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 3kfw h LYS 229 N 0.00 0.90 -0.42 0.00 3.64 -1.30 -2.91 116.57 116.48 3kfw h LYS 229 Ca 0.00 -0.36 0.07 0.00 -1.27 0.00 0.00 60.65 59.09 3kfw h LYS 229 Cb 0.00 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.75 3kfw h LYS 229 CO 0.00 1.01 0.28 0.00 -2.27 0.00 0.00 179.45 178.47 3kfw h ARG 230 N 0.79 0.27 0.00 1.90 3.08 -1.70 -1.49 114.38 117.22 3kfw h ARG 230 Ca 0.11 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.15 3kfw h ARG 230 Cb 0.72 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.71 3kfw h ARG 230 CO 0.06 0.18 -0.40 -2.13 -1.07 0.00 0.00 179.97 176.60 3kfw n ARG 231 N -4.47 0.25 0.01 0.04 0.63 -1.11 -2.48 116.66 109.52 3kfw n ARG 231 Ca 0.06 0.11 -0.16 0.00 -0.92 0.00 0.00 57.85 56.94 3kfw n ARG 231 Cb 0.29 -1.70 -0.14 0.00 0.45 0.00 0.00 32.46 31.36 3kfw n ARG 231 CO 0.00 0.00 0.00 -0.44 -2.51 0.00 0.00 177.63 174.68 3kfw h ASP 232 N 0.00 0.27 -0.16 6.15 3.32 -1.26 -2.95 116.42 121.79 3kfw h ASP 232 Ca 0.00 -0.56 0.05 0.00 0.02 0.00 0.00 57.03 56.54 3kfw h ASP 232 Cb 0.71 -0.09 -0.06 0.00 0.22 0.00 0.00 39.33 40.12 3kfw h ASP 232 CO 0.00 1.49 -0.22 0.00 -1.72 0.00 0.00 179.24 178.79 3kfw h ALA 233 N 0.47 -0.16 -0.30 3.45 0.00 -1.28 -0.55 119.26 120.88 3kfw h ALA 233 Ca -0.35 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.55 3kfw h ALA 233 Cb 2.03 0.44 -0.01 0.00 0.00 0.00 0.00 17.79 20.25 3kfw h ALA 233 CO 0.10 -0.67 -0.09 1.15 0.00 0.00 0.00 179.25 179.74 3kfw h THR 234 N -0.26 1.28 0.39 0.00 2.02 -1.66 -3.33 112.91 111.35 3kfw h THR 234 Ca 0.11 -1.14 -0.02 0.00 0.77 0.00 0.00 66.41 66.13 3kfw h THR 234 Cb 0.43 1.40 -0.00 0.00 -1.74 0.00 0.00 68.15 68.24 3kfw h THR 234 CO -0.32 0.37 -0.23 -0.61 0.37 0.00 0.00 175.52 175.10 3kfw h GLN 235 N 0.36 -0.55 0.00 6.66 5.75 -1.40 -3.51 115.11 122.41 3kfw h GLN 235 Ca 0.07 0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.61 3kfw h GLN 235 Cb 0.58 0.13 0.00 0.00 1.07 0.00 0.00 27.48 29.26 3kfw h GLN 235 CO 0.03 -0.37 0.00 1.28 -2.65 0.00 0.00 178.83 177.12