#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ih4 n HIS 0 N 0.00 -3.93 -3.03 1.61 -0.00 -1.26 -5.25 115.22 103.35 3ih4 n HIS 0 Ca 0.00 -1.04 -0.38 0.00 -0.00 0.00 0.00 57.72 56.29 3ih4 n HIS 0 Cb 0.00 -1.04 -0.06 0.00 -0.00 0.00 0.00 29.99 28.89 3ih4 n HIS 0 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3ih4 s LEU 2 N 0.00 4.51 1.00 2.41 1.43 -1.26 -5.29 118.68 121.47 3ih4 s LEU 2 Ca 0.70 1.56 -0.16 0.00 -1.03 0.00 0.00 54.13 55.20 3ih4 s LEU 2 Cb -0.04 -3.36 -0.00 0.00 0.03 0.00 0.00 46.19 42.81 3ih4 s LEU 2 CO 0.52 0.16 -0.04 -1.54 0.23 0.00 0.00 176.35 175.67 3ih4 n SER 3 N 1.33 -2.99 0.17 2.29 3.41 -1.26 -4.71 113.62 111.86 3ih4 n SER 3 Ca -0.05 0.19 0.01 0.00 -0.26 0.00 0.00 58.87 58.76 3ih4 n SER 3 Cb 0.50 -1.02 0.28 0.00 -0.26 0.00 0.00 64.21 63.70 3ih4 n SER 3 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3ih4 h LYS 4 N -1.52 0.00 -0.34 4.33 1.79 -2.00 -1.56 116.57 117.28 3ih4 h LYS 4 Ca -0.45 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 57.89 3ih4 h LYS 4 Cb 1.31 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.95 3ih4 h LYS 4 CO 0.32 0.47 -0.29 -0.09 -1.08 0.00 0.00 179.45 178.79 3ih4 h ARG 5 N 0.00 0.79 0.00 3.15 2.43 -1.99 -1.60 114.38 117.16 3ih4 h ARG 5 Ca -0.00 -0.40 -0.12 0.00 -0.81 0.00 0.00 59.98 58.65 3ih4 h ARG 5 Cb 0.84 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.38 3ih4 h ARG 5 CO 0.06 1.03 -0.57 -0.44 -1.51 0.00 0.00 179.97 178.54 3ih4 h ASP 6 N 0.57 0.00 -0.35 -3.80 3.32 -1.86 -1.32 116.42 112.98 3ih4 h ASP 6 Ca 0.06 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.01 3ih4 h ASP 6 Cb 0.86 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.40 3ih4 h ASP 6 CO 0.07 0.57 -0.18 0.00 -1.72 0.00 0.00 179.24 177.98 3ih4 h ALA 7 N 1.43 0.49 -0.01 3.45 0.00 -1.22 -1.19 119.26 122.21 3ih4 h ALA 7 Ca -0.01 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.55 3ih4 h ALA 7 Cb 1.19 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.86 3ih4 h ALA 7 CO 0.07 0.42 0.00 0.82 0.00 0.00 0.00 179.25 180.57 3ih4 h ILE 8 N 0.51 1.14 -0.52 0.00 2.04 -1.15 -1.86 117.51 117.67 3ih4 h ILE 8 Ca 0.08 -0.41 0.00 0.00 1.00 0.00 0.00 64.86 65.53 3ih4 h ILE 8 Cb 0.72 1.40 -0.03 0.00 -0.74 0.00 0.00 36.82 38.17 3ih4 h ILE 8 CO 0.05 0.11 0.34 -0.07 0.00 0.00 0.00 178.15 178.58 3ih4 h LEU 9 N -0.16 0.60 -0.25 1.44 3.38 -1.22 0.09 115.31 119.20 3ih4 h LEU 9 Ca 0.00 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.84 3ih4 h LEU 9 Cb 0.17 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 3ih4 h LEU 9 CO -0.00 0.44 -0.29 0.50 0.09 0.00 0.00 178.44 179.18 3ih4 h LYS 10 N 0.70 0.63 -0.70 1.13 3.64 -1.06 -1.51 116.57 119.41 3ih4 h LYS 10 Ca 0.19 -0.35 -0.03 0.00 -1.27 0.00 0.00 60.65 59.18 3ih4 h LYS 10 Cb -0.07 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 31.74 3ih4 h LYS 10 CO -0.04 0.96 0.30 0.00 -2.27 0.00 0.00 179.45 178.40 3ih4 h ALA 11 N 0.66 1.22 0.30 5.00 0.00 -1.07 -2.38 119.26 122.99 3ih4 h ALA 11 Ca 0.03 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 3ih4 h ALA 11 Cb 0.87 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 3ih4 h ALA 11 CO 0.07 0.58 -0.17 0.00 0.00 0.00 0.00 179.25 179.73 3ih4 h ALA 12 N 1.33 -0.43 -0.42 0.00 0.00 -0.89 0.29 119.26 119.13 3ih4 h ALA 12 Ca 0.24 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 55.14 3ih4 h ALA 12 Cb 0.15 0.20 -0.08 0.00 0.00 0.00 0.00 17.79 18.07 3ih4 h ALA 12 CO -0.03 -0.75 -0.05 0.28 0.00 0.00 0.00 179.25 178.70 3ih4 h VAL 13 N -0.44 0.62 -0.15 0.00 2.07 -1.18 0.22 116.25 117.39 3ih4 h VAL 13 Ca -0.03 -0.02 0.02 0.00 0.82 0.00 0.00 66.70 67.49 3ih4 h VAL 13 Cb 0.36 0.57 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 3ih4 h VAL 13 CO 0.04 0.01 0.02 -0.33 0.02 0.00 0.00 177.57 177.33 3ih4 h GLU 14 N 0.05 0.08 0.02 1.57 5.08 -1.22 -1.48 114.58 118.68 3ih4 h GLU 14 Ca 0.21 -0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 58.35 3ih4 h GLU 14 Cb 0.31 -0.02 0.02 0.00 0.50 0.00 0.00 28.75 29.56 3ih4 h GLU 14 CO -0.40 0.05 -0.85 0.28 -1.00 0.00 0.00 179.01 177.09 3ih4 h VAL 15 N 0.08 1.36 -0.28 3.13 2.07 -0.60 -2.00 116.25 120.00 3ih4 h VAL 15 Ca 0.07 -2.20 -0.00 0.00 0.82 0.00 0.00 66.70 65.39 3ih4 h VAL 15 Cb 0.07 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 32.36 3ih4 h VAL 15 CO -0.10 0.66 0.17 -0.26 0.02 0.00 0.00 177.57 178.07 3ih4 h PHE 16 N 0.13 0.37 -0.42 1.57 0.04 -0.63 -0.03 116.94 117.97 3ih4 h PHE 16 Ca -0.11 0.00 0.05 0.00 2.80 0.00 0.00 57.97 60.71 3ih4 h PHE 16 Cb 1.54 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 39.55 3ih4 h PHE 16 CO 0.13 0.27 0.28 0.78 -0.60 0.00 0.00 178.31 179.17 3ih4 h GLY 17 N 0.37 0.41 0.58 -1.45 0.00 -1.30 0.19 103.07 101.86 3ih4 h GLY 17 Ca 0.10 -0.13 -0.13 0.00 0.00 0.00 0.00 47.33 47.16 3ih4 h GLY 17 CO -0.02 0.11 -0.57 0.50 0.00 0.00 0.00 176.54 176.56 3ih4 h LYS 18 N 0.34 0.26 0.00 4.80 1.57 -0.65 -3.42 116.57 119.47 3ih4 h LYS 18 Ca 0.18 -0.38 -0.04 0.00 -1.87 0.00 0.00 60.65 58.54 3ih4 h LYS 18 Cb 0.29 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.72 3ih4 h LYS 18 CO -0.04 1.13 -1.67 1.63 -0.57 0.00 0.00 179.45 179.93 3ih4 n LYS 19 N -4.27 0.69 0.00 3.15 5.02 -0.09 -5.10 118.16 117.57 3ih4 n LYS 19 Ca -0.12 -0.10 0.00 0.00 -2.02 0.00 0.00 58.31 56.07 3ih4 n LYS 19 Cb 0.70 -1.33 0.00 0.00 -0.02 0.00 0.00 35.03 34.38 3ih4 n LYS 19 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3ih4 n GLY 20 N 1.81 -0.64 0.17 0.72 0.00 0.65 -4.25 105.19 103.64 3ih4 n GLY 20 Ca -0.06 -1.69 -0.10 0.00 0.00 0.00 0.00 46.02 44.17 3ih4 n GLY 20 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3ih4 h TYR 21 N 0.00 -0.31 -0.23 1.61 3.20 -1.88 -2.23 116.97 117.13 3ih4 h TYR 21 Ca 0.00 0.02 -0.20 0.00 3.14 0.00 0.00 58.73 61.69 3ih4 h TYR 21 Cb 0.00 0.15 0.00 0.00 1.54 0.00 0.00 36.73 38.42 3ih4 h TYR 21 CO 0.00 -0.18 -0.64 -0.44 -1.64 0.00 0.00 178.16 175.26 3ih4 h ASP 22 N -0.17 0.94 1.12 -2.11 3.32 -1.91 -3.21 116.42 114.39 3ih4 h ASP 22 Ca 0.07 -0.55 -0.17 0.00 0.02 0.00 0.00 57.03 56.41 3ih4 h ASP 22 Cb 0.27 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 3ih4 h ASP 22 CO -0.18 1.34 -0.92 0.03 -1.72 0.00 0.00 179.24 177.79 3ih4 h ARG 23 N 0.61 0.00 -7.01 3.56 3.08 -1.74 -3.46 114.38 109.42 3ih4 h ARG 23 Ca -0.01 0.00 -0.53 0.00 0.07 0.00 0.00 59.98 59.51 3ih4 h ARG 23 Cb 1.25 0.00 0.10 0.00 0.08 0.00 0.00 29.97 31.40 3ih4 h ARG 23 CO 0.14 0.65 0.56 0.00 -1.07 0.00 0.00 179.97 180.24 3ih4 s ALA 24 N -2.83 2.97 0.04 0.04 0.00 -0.84 -4.99 121.76 116.14 3ih4 s ALA 24 Ca 0.01 1.15 0.08 0.00 0.00 0.00 0.00 51.96 53.21 3ih4 s ALA 24 Cb 0.09 -3.48 -0.03 0.00 0.00 0.00 0.00 23.12 19.70 3ih4 s ALA 24 CO 0.79 -0.98 -0.22 0.95 0.00 0.00 0.00 175.76 176.30 3ih4 s THR 25 N -1.39 2.51 0.41 0.00 -4.23 -1.26 -4.98 115.64 106.70 3ih4 s THR 25 Ca 0.65 -1.26 0.26 0.00 -1.18 0.00 0.00 61.69 60.16 3ih4 s THR 25 Cb -0.35 -2.02 0.28 0.00 1.34 0.00 0.00 72.50 71.74 3ih4 s THR 25 CO 0.43 0.36 2.05 0.71 -0.54 0.00 0.00 174.62 177.63 3ih4 h THR 26 N 4.09 0.63 -0.71 3.99 1.35 -1.98 -2.40 112.91 117.89 3ih4 h THR 26 Ca -0.47 -0.57 -0.02 0.00 -0.55 0.00 0.00 66.41 64.80 3ih4 h THR 26 Cb 1.15 1.36 -0.03 0.00 -1.73 0.00 0.00 68.15 68.89 3ih4 h THR 26 CO 0.46 0.13 0.36 0.44 -0.25 0.00 0.00 175.52 176.66 3ih4 h ASP 27 N 0.00 0.90 1.24 5.36 5.19 -1.95 -0.71 116.42 126.46 3ih4 h ASP 27 Ca -0.00 -0.12 -0.14 0.00 -0.62 0.00 0.00 57.03 56.15 3ih4 h ASP 27 Cb 0.35 -0.23 -0.02 0.00 0.18 0.00 0.00 39.33 39.60 3ih4 h ASP 27 CO 0.02 0.76 -0.78 1.05 -3.12 0.00 0.00 179.24 177.17 3ih4 h GLU 28 N 0.98 0.00 -0.51 3.56 4.11 -1.92 -1.89 114.58 118.91 3ih4 h GLU 28 Ca 0.25 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.66 3ih4 h GLU 28 Cb 0.08 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 3ih4 h GLU 28 CO -0.04 0.59 0.24 0.82 0.07 0.00 0.00 179.01 180.70 3ih4 h ILE 29 N 0.00 1.19 -0.33 -1.06 2.04 -1.32 -1.59 117.51 116.44 3ih4 h ILE 29 Ca -0.04 -0.55 -0.06 0.00 1.00 0.00 0.00 64.86 65.21 3ih4 h ILE 29 Cb 1.52 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 38.22 3ih4 h ILE 29 CO 0.08 0.22 -0.04 0.00 0.00 0.00 0.00 178.15 178.40 3ih4 h ALA 30 N 1.08 0.46 -0.59 1.87 0.00 -1.07 0.17 119.26 121.18 3ih4 h ALA 30 Ca 0.17 -0.27 0.03 0.00 0.00 0.00 0.00 54.91 54.84 3ih4 h ALA 30 Cb 0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 3ih4 h ALA 30 CO -0.02 0.26 0.36 1.05 0.00 0.00 0.00 179.25 180.90 3ih4 h GLU 31 N 0.41 0.69 -0.05 0.00 9.09 -1.35 0.51 114.58 123.88 3ih4 h GLU 31 Ca 0.09 -0.04 -0.12 0.00 0.05 0.00 0.00 59.36 59.34 3ih4 h GLU 31 Cb 0.52 -0.16 -0.01 0.00 -1.65 0.00 0.00 28.75 27.45 3ih4 h GLU 31 CO 0.03 0.46 -0.51 -0.22 0.05 0.00 0.00 179.01 178.81 3ih4 h LYS 32 N 0.71 0.14 0.00 1.06 3.64 -0.94 -1.77 116.57 119.42 3ih4 h LYS 32 Ca 0.24 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 3ih4 h LYS 32 Cb 0.02 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.84 3ih4 h LYS 32 CO -0.10 0.62 0.00 0.00 -2.27 0.00 0.00 179.45 177.71 3ih4 n ALA 33 N -2.46 2.28 -3.35 5.00 0.00 0.58 -4.91 120.51 117.65 3ih4 n ALA 33 Ca -0.02 -0.08 -0.16 0.00 0.00 0.00 0.00 53.44 53.18 3ih4 n ALA 33 Cb 0.54 -1.46 0.08 0.00 0.00 0.00 0.00 19.45 18.62 3ih4 n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3ih4 n GLY 34 N 1.36 -0.36 3.26 0.00 0.00 0.07 -4.85 105.19 104.67 3ih4 n GLY 34 Ca 0.06 0.10 -0.14 0.00 0.00 0.00 0.00 46.02 46.04 3ih4 n GLY 34 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3ih4 s VAL 35 N -3.34 0.61 0.35 1.61 -7.23 -0.57 -5.04 120.40 106.79 3ih4 s VAL 35 Ca 0.02 -1.99 -0.27 0.00 -1.81 0.00 0.00 61.98 57.93 3ih4 s VAL 35 Cb -0.00 -2.29 -0.09 0.00 0.56 0.00 0.00 36.38 34.56 3ih4 s VAL 35 CO 0.70 -0.32 1.19 0.00 -0.31 0.00 0.00 175.10 176.36 3ih4 s ALA 36 N -3.71 3.31 0.24 1.32 0.00 -1.26 -4.37 121.76 117.29 3ih4 s ALA 36 Ca 0.29 1.03 -0.04 0.00 0.00 0.00 0.00 51.96 53.24 3ih4 s ALA 36 Cb 0.07 -3.39 0.46 0.00 0.00 0.00 0.00 23.12 20.25 3ih4 s ALA 36 CO 0.07 -0.47 1.72 0.87 0.00 0.00 0.00 175.76 177.95 3ih4 h LYS 37 N 3.12 0.40 0.00 0.00 1.79 -1.94 0.20 116.57 120.13 3ih4 h LYS 37 Ca -0.48 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 57.96 3ih4 h LYS 37 Cb 1.23 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.79 3ih4 h LYS 37 CO 0.64 0.26 0.00 0.41 -1.08 0.00 0.00 179.45 179.69 3ih4 n GLY 38 N -1.33 -0.71 0.16 3.86 0.00 -1.26 -3.25 105.19 102.67 3ih4 n GLY 38 Ca 0.14 0.05 0.05 0.00 0.00 0.00 0.00 46.02 46.26 3ih4 n GLY 38 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ih4 h LEU 39 N 0.00 0.00 -0.04 0.99 5.85 -0.96 -2.98 115.31 118.17 3ih4 h LEU 39 Ca 0.00 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 3ih4 h LEU 39 Cb 0.05 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.08 3ih4 h LEU 39 CO 0.00 0.40 -0.06 0.40 -0.34 0.00 0.00 178.44 178.84 3ih4 h ILE 40 N 0.00 1.41 -0.94 4.05 2.04 -1.68 -2.61 117.51 119.78 3ih4 h ILE 40 Ca -0.00 -1.32 0.24 0.00 1.00 0.00 0.00 64.86 64.77 3ih4 h ILE 40 Cb 1.25 2.21 -0.13 0.00 -0.74 0.00 0.00 36.82 39.41 3ih4 h ILE 40 CO 0.05 0.36 0.47 0.15 0.00 0.00 0.00 178.15 179.17 3ih4 h PHE 41 N -0.40 0.78 -0.17 1.37 3.57 -1.73 0.90 116.94 121.26 3ih4 h PHE 41 Ca 0.00 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.54 3ih4 h PHE 41 Cb 0.61 -0.19 -0.01 0.00 2.79 0.00 0.00 35.95 39.15 3ih4 h PHE 41 CO 0.11 -0.04 0.10 1.25 -2.23 0.00 0.00 178.31 177.50 3ih4 h HIS 42 N 0.44 0.22 0.00 0.41 2.76 -1.31 0.18 115.15 117.84 3ih4 h HIS 42 Ca 0.61 -0.00 -0.19 0.00 -2.20 0.00 0.00 60.37 58.59 3ih4 h HIS 42 Cb 1.19 -0.07 -0.03 0.00 1.55 0.00 0.00 27.41 30.04 3ih4 h HIS 42 CO -0.09 0.20 -1.19 1.88 -1.30 0.00 0.00 177.93 177.43 3ih4 h TYR 43 N 0.18 0.00 0.00 5.26 -1.99 -1.11 -3.42 116.97 115.89 3ih4 h TYR 43 Ca 0.06 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.79 3ih4 h TYR 43 Cb 0.04 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.77 3ih4 h TYR 43 CO -0.05 0.72 0.00 1.19 -0.00 0.00 0.00 178.16 180.02 3ih4 n PHE 44 N -3.08 0.00 0.00 4.88 3.01 0.31 -5.04 117.46 117.53 3ih4 n PHE 44 Ca -0.07 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.39 3ih4 n PHE 44 Cb 0.88 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.35 3ih4 n PHE 44 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 3ih4 n LYS 45 N -0.52 0.00 -4.13 -1.08 4.81 0.63 -4.28 118.16 113.60 3ih4 n LYS 45 Ca 0.00 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.32 3ih4 n LYS 45 Cb 0.01 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 34.98 3ih4 n LYS 45 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3ih4 s ASN 46 N 0.00 0.20 0.29 3.14 2.20 -1.26 -4.76 114.94 114.75 3ih4 s ASN 46 Ca 0.00 -1.27 -0.02 0.00 -0.94 0.00 0.00 52.86 50.63 3ih4 s ASN 46 Cb 0.00 0.47 0.43 0.00 -2.00 0.00 0.00 41.25 40.15 3ih4 s ASN 46 CO 0.00 -0.98 1.95 0.50 -2.94 0.00 0.00 177.10 175.63 3ih4 h LYS 47 N 2.44 1.12 0.00 3.55 3.64 -1.99 -1.63 116.57 123.70 3ih4 h LYS 47 Ca -0.32 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.00 3ih4 h LYS 47 Cb 1.25 -0.25 -0.00 0.00 -0.41 0.00 0.00 32.23 32.81 3ih4 h LYS 47 CO 0.46 0.74 -0.01 1.49 -2.27 0.00 0.00 179.45 179.85 3ih4 h GLU 48 N 1.15 -0.02 -0.39 1.90 4.81 -1.97 -0.09 114.58 119.97 3ih4 h GLU 48 Ca 0.34 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.52 3ih4 h GLU 48 Cb -0.06 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.31 3ih4 h GLU 48 CO -0.09 -0.02 0.01 1.49 -0.73 0.00 0.00 179.01 179.68 3ih4 h GLU 49 N -0.02 0.61 -0.16 1.92 4.57 -1.78 -0.81 114.58 118.91 3ih4 h GLU 49 Ca 0.01 -0.14 -0.00 0.00 -1.18 0.00 0.00 59.36 58.05 3ih4 h GLU 49 Cb 0.03 -0.09 -0.01 0.00 -0.16 0.00 0.00 28.75 28.53 3ih4 h GLU 49 CO -0.01 0.62 0.09 1.25 -1.18 0.00 0.00 179.01 179.78 3ih4 h LEU 50 N 0.58 0.19 -0.84 1.64 5.85 -1.01 -1.45 115.31 120.28 3ih4 h LEU 50 Ca 0.12 -0.06 0.03 0.00 0.84 0.00 0.00 57.88 58.81 3ih4 h LEU 50 Cb 0.35 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 3ih4 h LEU 50 CO 0.01 0.20 0.55 0.22 -0.34 0.00 0.00 178.44 179.08 3ih4 h TYR 51 N 0.17 1.03 -0.10 1.25 3.20 -0.67 -1.74 116.97 120.11 3ih4 h TYR 51 Ca 0.06 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.94 3ih4 h TYR 51 Cb 0.04 -0.34 -0.00 0.00 1.54 0.00 0.00 36.73 37.97 3ih4 h TYR 51 CO -0.05 0.61 0.02 -0.92 -1.64 0.00 0.00 178.16 176.18 3ih4 h TYR 52 N 1.08 0.17 -0.50 -3.82 3.20 -0.95 -1.35 116.97 114.80 3ih4 h TYR 52 Ca 0.33 -0.02 -0.10 0.00 3.14 0.00 0.00 58.73 62.08 3ih4 h TYR 52 Cb -0.03 -0.05 -0.02 0.00 1.54 0.00 0.00 36.73 38.17 3ih4 h TYR 52 CO -0.02 0.35 -0.07 1.96 -1.64 0.00 0.00 178.16 178.74 3ih4 h GLN 53 N -0.05 0.90 -0.79 1.82 1.08 -1.18 -2.91 115.11 113.97 3ih4 h GLN 53 Ca 0.03 -0.29 -0.04 0.00 -1.45 0.00 0.00 58.65 56.90 3ih4 h GLN 53 Cb 0.26 -0.08 -0.04 0.00 -0.05 0.00 0.00 27.48 27.58 3ih4 h GLN 53 CO 0.00 0.94 0.34 0.00 -0.95 0.00 0.00 178.83 179.15 3ih4 h ALA 54 N 1.10 1.02 0.00 3.87 0.00 -1.28 0.31 119.26 124.28 3ih4 h ALA 54 Ca 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3ih4 h ALA 54 Cb 0.58 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3ih4 h ALA 54 CO 0.04 0.63 0.00 0.98 0.00 0.00 0.00 179.25 180.90 3ih4 n TYR 55 N -4.31 0.00 0.00 0.00 9.36 -0.52 -2.18 117.16 119.52 3ih4 n TYR 55 Ca 0.07 -0.15 0.00 0.00 3.32 0.00 0.00 57.90 61.14 3ih4 n TYR 55 Cb 0.17 -0.13 0.00 0.00 -0.63 0.00 0.00 39.34 38.76 3ih4 n TYR 55 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 3ih4 n SER 57 N 0.59 0.00 -0.01 2.98 2.88 0.10 -1.69 113.62 118.47 3ih4 n SER 57 Ca 0.00 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.41 3ih4 n SER 57 Cb 0.19 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 63.55 3ih4 n SER 57 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 3ih4 h VAL 58 N 0.00 1.37 -0.26 2.46 2.07 -1.70 -2.84 116.25 117.35 3ih4 h VAL 58 Ca 0.00 -1.18 -0.00 0.00 0.82 0.00 0.00 66.70 66.33 3ih4 h VAL 58 Cb 0.00 2.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.93 3ih4 h VAL 58 CO 0.00 0.30 0.16 0.71 0.02 0.00 0.00 177.57 178.76 3ih4 h THR 59 N -0.53 1.08 -0.20 2.57 1.35 -1.60 -1.45 112.91 114.13 3ih4 h THR 59 Ca -0.00 -0.17 -0.10 0.00 -0.55 0.00 0.00 66.41 65.59 3ih4 h THR 59 Cb 0.51 0.71 -0.01 0.00 -1.73 0.00 0.00 68.15 67.62 3ih4 h THR 59 CO 0.00 0.08 -0.32 -0.08 -0.25 0.00 0.00 175.52 174.95 3ih4 h GLU 60 N 0.36 0.41 -0.35 4.72 4.81 -1.80 0.52 114.58 123.27 3ih4 h GLU 60 Ca 0.10 -0.17 -0.02 0.00 -0.13 0.00 0.00 59.36 59.13 3ih4 h GLU 60 Cb -0.01 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.33 3ih4 h GLU 60 CO -0.02 0.69 0.14 -0.22 -0.73 0.00 0.00 179.01 178.87 3ih4 h LYS 61 N 0.36 0.51 -0.66 1.92 3.64 -1.03 -2.69 116.57 118.63 3ih4 h LYS 61 Ca 0.05 -0.09 -0.08 0.00 -1.27 0.00 0.00 60.65 59.26 3ih4 h LYS 61 Cb 0.74 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.45 3ih4 h LYS 61 CO 0.06 0.50 0.10 -0.07 -2.27 0.00 0.00 179.45 177.77 3ih4 h LEU 62 N 0.41 1.05 -1.34 5.20 3.38 -1.08 -2.98 115.31 119.95 3ih4 h LEU 62 Ca 0.12 -0.26 0.00 0.00 0.09 0.00 0.00 57.88 57.83 3ih4 h LEU 62 Cb 0.18 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 3ih4 h LEU 62 CO -0.01 1.04 0.42 -0.61 0.09 0.00 0.00 178.44 179.37 3ih4 h GLN 63 N 1.01 0.86 -0.35 1.13 5.75 -0.79 -1.33 115.11 121.39 3ih4 h GLN 63 Ca 0.20 -0.06 -0.02 0.00 -0.15 0.00 0.00 58.65 58.62 3ih4 h GLN 63 Cb 0.44 -0.19 -0.02 0.00 1.07 0.00 0.00 27.48 28.79 3ih4 h GLN 63 CO 0.01 0.58 0.13 0.87 -2.65 0.00 0.00 178.83 177.77 3ih4 h LYS 64 N 0.89 0.53 -0.33 1.69 1.79 -1.36 -0.80 116.57 118.98 3ih4 h LYS 64 Ca 0.24 -0.10 0.07 0.00 -2.18 0.00 0.00 60.65 58.67 3ih4 h LYS 64 Cb -0.08 -0.08 -0.07 0.00 -1.58 0.00 0.00 32.23 30.42 3ih4 h LYS 64 CO -0.05 0.54 -0.11 0.93 -1.08 0.00 0.00 179.45 179.68 3ih4 h GLU 65 N 0.42 -0.04 0.08 3.15 4.39 -1.30 -1.65 114.58 119.63 3ih4 h GLU 65 Ca 0.11 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.81 3ih4 h GLU 65 Cb 0.21 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.87 3ih4 h GLU 65 CO -0.01 -0.03 -0.04 0.35 -1.16 0.00 0.00 179.01 178.13 3ih4 h PHE 66 N -0.04 -0.10 0.00 4.33 3.57 -1.08 -1.11 116.94 122.51 3ih4 h PHE 66 Ca 0.16 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.60 3ih4 h PHE 66 Cb 0.28 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.05 3ih4 h PHE 66 CO -0.33 0.01 -0.30 0.93 -2.23 0.00 0.00 178.31 176.40 3ih4 h GLU 67 N -0.19 0.00 0.16 1.11 5.08 -1.08 0.65 114.58 120.30 3ih4 h GLU 67 Ca -0.01 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.36 3ih4 h GLU 67 Cb 0.16 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 3ih4 h GLU 67 CO 0.02 0.30 -0.27 -0.91 -1.00 0.00 0.00 179.01 177.15 3ih4 h ASN 68 N 0.00 -0.74 0.07 1.42 4.21 -1.16 -3.28 115.58 116.09 3ih4 h ASN 68 Ca -0.00 0.08 -0.00 0.00 1.21 0.00 0.00 56.30 57.59 3ih4 h ASN 68 Cb 0.53 0.28 0.00 0.00 -1.12 0.00 0.00 38.32 38.00 3ih4 h ASN 68 CO 0.04 -0.36 -0.03 0.15 -1.29 0.00 0.00 177.43 175.93 3ih4 h PHE 69 N -0.50 -0.09 0.00 1.19 3.57 0.14 -2.91 116.94 118.34 3ih4 h PHE 69 Ca 0.02 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.52 3ih4 h PHE 69 Cb 0.51 0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.28 3ih4 h PHE 69 CO -0.22 0.09 0.00 -0.11 -2.23 0.00 0.00 178.31 175.84 3ih4 n LEU 70 N -5.06 0.00 0.00 0.59 7.94 0.22 -1.21 117.00 119.48 3ih4 n LEU 70 Ca -0.08 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.82 3ih4 n LEU 70 Cb 0.13 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.08 3ih4 n LEU 70 CO 0.33 0.00 0.00 1.17 -1.11 0.00 0.00 177.39 177.78 3ih4 n LYS 72 N 0.46 0.00 -0.03 1.96 4.81 -1.10 -0.96 118.16 123.30 3ih4 n LYS 72 Ca 0.00 0.00 0.02 0.00 -0.87 0.00 0.00 58.31 57.46 3ih4 n LYS 72 Cb 0.00 0.00 0.04 0.00 0.02 0.00 0.00 35.03 35.09 3ih4 n LYS 72 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 3ih4 n ASN 73 N 0.00 1.88 -0.34 3.14 3.02 -0.35 -4.76 115.26 117.85 3ih4 n ASN 73 Ca 0.00 -1.63 0.25 0.00 -0.03 0.00 0.00 54.58 53.17 3ih4 n ASN 73 Cb 0.00 -0.04 0.49 0.00 -0.61 0.00 0.00 39.78 39.62 3ih4 n ASN 73 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 3ih4 h ARG 74 N 0.72 0.28 -0.00 3.52 2.43 -1.27 -1.73 114.38 118.33 3ih4 h ARG 74 Ca 0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 3ih4 h ARG 74 Cb 0.40 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.88 3ih4 h ARG 74 CO 0.00 0.19 -0.01 0.09 -1.51 0.00 0.00 179.97 178.73 3ih4 n ASN 75 N -5.05 0.46 -4.80 -3.80 3.02 -1.26 -4.88 115.26 98.95 3ih4 n ASN 75 Ca 0.32 -1.10 -0.32 0.00 -0.03 0.00 0.00 54.58 53.45 3ih4 n ASN 75 Cb 1.02 -0.01 0.04 0.00 -0.61 0.00 0.00 39.78 40.22 3ih4 n ASN 75 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 3ih4 s ARG 76 N -2.04 2.99 0.32 3.52 0.52 -0.65 -5.01 118.95 118.60 3ih4 s ARG 76 Ca 0.44 1.14 -0.29 0.00 -0.52 0.00 0.00 55.73 56.50 3ih4 s ARG 76 Cb 0.22 -1.99 -0.12 0.00 0.52 0.00 0.00 34.95 33.58 3ih4 s ARG 76 CO 0.37 -1.07 1.44 -3.47 0.02 0.00 0.00 175.30 172.59 3ih4 n ASP 77 N -2.63 3.32 -0.25 0.23 2.03 -1.26 -4.80 116.55 113.19 3ih4 n ASP 77 Ca 0.09 1.19 -0.06 0.00 0.52 0.00 0.00 54.79 56.53 3ih4 n ASP 77 Cb 0.53 -1.54 0.05 0.00 -0.72 0.00 0.00 41.12 39.44 3ih4 n ASP 77 CO 0.00 0.00 0.00 -0.29 -1.92 0.00 0.00 177.20 174.99 3ih4 h ILE 78 N 2.93 1.21 -0.17 5.18 6.09 -1.95 0.31 117.51 131.12 3ih4 h ILE 78 Ca -0.47 -0.51 0.01 0.00 -1.37 0.00 0.00 64.86 62.52 3ih4 h ILE 78 Cb 1.26 0.30 -0.01 0.00 0.47 0.00 0.00 36.82 38.83 3ih4 h ILE 78 CO 0.69 0.23 0.08 -0.26 -3.07 0.00 0.00 178.15 175.82 3ih4 h PHE 79 N 0.94 0.15 -0.49 2.19 -1.00 -1.97 -2.61 116.94 114.15 3ih4 h PHE 79 Ca 0.24 0.01 0.08 0.00 2.81 0.00 0.00 57.97 61.11 3ih4 h PHE 79 Cb 0.02 -0.04 -0.07 0.00 3.61 0.00 0.00 35.95 39.47 3ih4 h PHE 79 CO -0.01 0.09 0.10 0.22 -1.61 0.00 0.00 178.31 177.10 3ih4 h ASP 80 N 0.18 0.00 0.00 2.17 3.58 -1.84 -1.64 116.42 118.87 3ih4 h ASP 80 Ca 0.07 0.09 0.00 0.00 0.42 0.00 0.00 57.03 57.60 3ih4 h ASP 80 Cb 0.02 0.12 0.00 0.00 1.72 0.00 0.00 39.33 41.18 3ih4 h ASP 80 CO -0.05 0.03 0.00 0.33 -2.88 0.00 0.00 179.24 176.67 3ih4 n PHE 81 N -5.11 0.00 0.00 0.28 7.35 0.11 -2.11 117.46 117.97 3ih4 n PHE 81 Ca 0.05 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.74 3ih4 n PHE 81 Cb 0.24 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.07 3ih4 n PHE 81 CO 0.00 0.00 0.00 -1.91 -0.76 0.00 0.00 176.76 174.09 3ih4 n GLU 83 N 0.03 0.00 -0.05 -4.13 0.00 -0.62 -1.39 120.64 114.48 3ih4 n GLU 83 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 57.16 57.14 3ih4 n GLU 83 Cb 0.00 0.00 0.22 0.00 0.00 0.00 0.00 31.44 31.66 3ih4 n GLU 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3ih4 h ARG 84 N 0.00 0.65 -0.17 5.31 3.08 -1.68 -1.48 114.38 120.09 3ih4 h ARG 84 Ca 0.00 -0.16 -0.09 0.00 0.07 0.00 0.00 59.98 59.80 3ih4 h ARG 84 Cb 0.00 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 29.97 3ih4 h ARG 84 CO 0.00 0.69 -0.24 2.35 -1.07 0.00 0.00 179.97 181.69 3ih4 h TRP 85 N 0.62 0.56 -0.49 3.04 -0.00 -1.49 -2.39 115.95 115.80 3ih4 h TRP 85 Ca 0.12 -0.19 0.07 0.00 -0.00 0.00 0.00 58.89 58.90 3ih4 h TRP 85 Cb 0.41 -0.11 -0.06 0.00 -0.00 0.00 0.00 29.16 29.40 3ih4 h TRP 85 CO 0.02 0.87 0.16 0.82 -0.00 0.00 0.00 178.44 180.31 3ih4 h ILE 86 N 0.09 0.82 -0.47 2.65 2.04 -1.79 0.13 117.51 120.97 3ih4 h ILE 86 Ca 0.02 -0.11 0.09 0.00 1.00 0.00 0.00 64.86 65.86 3ih4 h ILE 86 Cb 0.81 0.46 -0.09 0.00 -0.74 0.00 0.00 36.82 37.26 3ih4 h ILE 86 CO 0.06 0.06 -0.10 -0.08 0.00 0.00 0.00 178.15 178.09 3ih4 h GLU 87 N 0.33 0.02 -0.65 2.37 4.81 -1.27 0.62 114.58 120.81 3ih4 h GLU 87 Ca 0.24 -0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.41 3ih4 h GLU 87 Cb 0.26 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.61 3ih4 h GLU 87 CO -0.25 0.01 0.18 0.87 -0.73 0.00 0.00 179.01 179.09 3ih4 h LYS 88 N 0.02 1.02 -0.56 1.92 1.79 -0.66 -2.09 116.57 118.01 3ih4 h LYS 88 Ca 0.23 -0.23 -0.05 0.00 -2.18 0.00 0.00 60.65 58.41 3ih4 h LYS 88 Cb 0.35 -0.14 -0.03 0.00 -1.58 0.00 0.00 32.23 30.83 3ih4 h LYS 88 CO -0.47 0.91 0.13 0.87 -1.08 0.00 0.00 179.45 179.81 3ih4 h LYS 89 N 0.95 0.87 -0.00 3.15 1.57 -0.31 -1.14 116.57 121.66 3ih4 h LYS 89 Ca 0.21 -0.18 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 3ih4 h LYS 89 Cb 0.33 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.49 3ih4 h LYS 89 CO -0.00 0.78 -0.12 -0.07 -0.57 0.00 0.00 179.45 179.48 3ih4 h LEU 90 N 0.84 -0.34 -0.74 2.94 3.38 -0.51 -0.86 115.31 120.03 3ih4 h LEU 90 Ca 0.18 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.22 3ih4 h LEU 90 Cb 0.31 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.16 3ih4 h LEU 90 CO -0.00 -0.17 0.48 -0.33 0.09 0.00 0.00 178.44 178.51 3ih4 h GLU 91 N -0.20 0.92 -0.37 1.13 5.08 -1.26 -2.00 114.58 117.88 3ih4 h GLU 91 Ca 0.04 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3ih4 h GLU 91 Cb 0.25 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 3ih4 h GLU 91 CO -0.12 0.61 0.24 -0.92 -1.00 0.00 0.00 179.01 177.82 3ih4 h TYR 92 N 0.95 0.48 -0.66 4.33 3.20 -0.99 -1.96 116.97 122.32 3ih4 h TYR 92 Ca 0.28 0.01 -0.03 0.00 3.14 0.00 0.00 58.73 62.12 3ih4 h TYR 92 Cb -0.05 -0.16 -0.03 0.00 1.54 0.00 0.00 36.73 38.03 3ih4 h TYR 92 CO -0.03 0.32 0.27 0.77 -1.64 0.00 0.00 178.16 177.85 3ih4 h SER 93 N 0.49 0.88 0.74 -2.11 0.02 -0.85 0.65 113.55 113.38 3ih4 h SER 93 Ca 0.13 -0.12 -0.13 0.00 -0.84 0.00 0.00 61.79 60.84 3ih4 h SER 93 Cb -0.03 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.27 3ih4 h SER 93 CO -0.03 0.78 -0.62 0.00 -1.14 0.00 0.00 176.83 175.83 3ih4 h ALA 94 N 1.35 0.89 0.00 3.77 0.00 -1.25 -2.83 119.26 121.19 3ih4 h ALA 94 Ca 0.22 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.57 3ih4 h ALA 94 Cb 0.17 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3ih4 h ALA 94 CO -0.02 0.77 -0.62 -1.13 0.00 0.00 0.00 179.25 178.25 3ih4 n SER 95 N -3.67 0.60 -3.02 0.00 3.41 -0.75 -4.36 113.62 105.84 3ih4 n SER 95 Ca -0.01 -0.06 -0.19 0.00 -0.26 0.00 0.00 58.87 58.35 3ih4 n SER 95 Cb 0.64 0.27 -0.02 0.00 -0.26 0.00 0.00 64.21 64.84 3ih4 n SER 95 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3ih4 n HIS 96 N -1.85 1.31 -0.03 7.33 -0.00 0.18 -4.99 115.22 117.18 3ih4 n HIS 96 Ca 0.04 -3.66 0.05 0.00 -0.00 0.00 0.00 57.72 54.14 3ih4 n HIS 96 Cb 0.40 -0.41 0.42 0.00 -0.00 0.00 0.00 29.99 30.40 3ih4 n HIS 96 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3ih4 h PRO 97 N 2.97 0.55 -0.75 -0.41 0.13 -1.70 -2.25 132.00 130.55 3ih4 h PRO 97 Ca 0.09 -0.03 -0.06 0.00 -0.87 0.00 0.00 66.00 65.12 3ih4 h PRO 97 Cb 0.90 -0.13 -0.03 0.00 0.13 0.00 0.00 31.00 31.87 3ih4 h PRO 97 CO 0.59 0.37 0.23 0.93 -0.23 0.00 0.00 178.00 179.88 3ih4 h GLU 98 N 0.57 1.17 -0.47 0.86 3.07 -1.94 0.15 114.58 118.00 3ih4 h GLU 98 Ca 0.18 -0.25 -0.11 0.00 -0.50 0.00 0.00 59.36 58.68 3ih4 h GLU 98 Cb 0.01 -0.17 -0.01 0.00 -0.84 0.00 0.00 28.75 27.74 3ih4 h GLU 98 CO -0.04 0.99 -0.12 0.93 -1.40 0.00 0.00 179.01 179.37 3ih4 h GLU 99 N 1.12 0.91 0.04 2.33 5.08 -1.82 -1.47 114.58 120.78 3ih4 h GLU 99 Ca 0.24 -0.35 0.01 0.00 -1.00 0.00 0.00 59.36 58.26 3ih4 h GLU 99 Cb 0.32 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.50 3ih4 h GLU 99 CO -0.01 1.01 -0.11 0.00 -1.00 0.00 0.00 179.01 178.90 3ih4 h ALA 100 N 0.88 -0.16 -0.72 3.43 0.00 -1.03 0.18 119.26 121.84 3ih4 h ALA 100 Ca 0.12 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.04 3ih4 h ALA 100 Cb 0.67 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.61 3ih4 h ALA 100 CO 0.05 -0.62 0.48 -0.44 0.00 0.00 0.00 179.25 178.72 3ih4 h ASP 101 N -0.21 0.80 -0.15 0.00 3.32 -0.68 -2.77 116.42 116.74 3ih4 h ASP 101 Ca 0.03 -0.02 -0.15 0.00 0.02 0.00 0.00 57.03 56.91 3ih4 h ASP 101 Cb 0.24 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.60 3ih4 h ASP 101 CO -0.08 0.57 -0.50 0.15 -1.72 0.00 0.00 179.24 177.66 3ih4 h PHE 102 N 0.95 0.81 -0.15 4.55 3.57 -0.66 -3.23 116.94 122.78 3ih4 h PHE 102 Ca 0.27 -0.33 0.04 0.00 3.53 0.00 0.00 57.97 61.49 3ih4 h PHE 102 Cb -0.06 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.54 3ih4 h PHE 102 CO -0.00 1.11 0.11 -0.07 -2.23 0.00 0.00 178.31 177.23 3ih4 h LEU 103 N 0.27 0.00 -0.01 0.59 3.38 -0.68 -2.07 115.31 116.80 3ih4 h LEU 103 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 3ih4 h LEU 103 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 3ih4 h LEU 103 CO 0.11 0.00 -0.08 0.00 0.09 0.00 0.00 178.44 178.56 3ih4 n ILE 104 N -4.41 0.00 0.59 1.22 0.13 -1.20 -3.03 119.36 112.67 3ih4 n ILE 104 Ca 0.01 -0.00 0.11 0.00 -1.10 0.00 0.00 62.75 61.76 3ih4 n ILE 104 Cb 0.24 -0.37 0.44 0.00 -0.84 0.00 0.00 39.64 39.11 3ih4 n ILE 104 CO 0.00 0.00 0.00 0.35 2.80 0.00 0.00 176.55 179.70 3ih4 n THR 105 N -1.48 0.69 -0.23 9.51 -2.24 -0.78 -3.55 114.28 116.20 3ih4 n THR 105 Ca 0.07 0.10 0.21 0.00 -2.27 0.00 0.00 64.05 62.16 3ih4 n THR 105 Cb 0.33 -0.88 0.55 0.00 -2.10 0.00 0.00 70.33 68.23 3ih4 n THR 105 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3ih4 h LEU 106 N 0.00 0.33 -0.71 3.22 5.85 -1.73 -0.32 115.31 121.95 3ih4 h LEU 106 Ca 0.00 0.04 0.06 0.00 0.84 0.00 0.00 57.88 58.81 3ih4 h LEU 106 Cb 0.42 -0.02 -0.06 0.00 0.37 0.00 0.00 40.66 41.37 3ih4 h LEU 106 CO 0.00 0.13 0.41 -0.37 -0.34 0.00 0.00 178.44 178.27 3ih4 h VAL 107 N 0.33 1.00 0.00 1.05 -1.51 -1.86 -3.22 116.25 112.03 3ih4 h VAL 107 Ca 0.46 -0.26 -0.04 0.00 -1.23 0.00 0.00 66.70 65.63 3ih4 h VAL 107 Cb 1.28 0.16 -0.01 0.00 -2.13 0.00 0.00 31.29 30.60 3ih4 h VAL 107 CO -0.15 0.14 -0.19 0.77 -1.23 0.00 0.00 177.57 176.91 3ih4 h SER 108 N 0.76 0.00 -4.23 4.19 4.64 -1.31 -3.45 113.55 114.15 3ih4 h SER 108 Ca 0.31 0.00 -0.50 0.00 -0.47 0.00 0.00 61.79 61.14 3ih4 h SER 108 Cb 0.17 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 62.33 3ih4 h SER 108 CO -0.17 0.19 0.37 0.68 -0.87 0.00 0.00 176.83 177.03 3ih4 s VAL 109 N -4.48 3.84 0.68 0.95 -7.23 -1.22 -4.92 120.40 108.02 3ih4 s VAL 109 Ca -0.04 0.79 -0.17 0.00 -1.81 0.00 0.00 61.98 60.76 3ih4 s VAL 109 Cb 0.15 -3.37 0.00 0.00 0.56 0.00 0.00 36.38 33.72 3ih4 s VAL 109 CO 0.67 -0.59 1.25 -0.90 -0.31 0.00 0.00 175.10 175.22 3ih4 n ASP 110 N -2.35 1.77 0.25 4.85 5.75 -1.26 -4.72 116.55 120.85 3ih4 n ASP 110 Ca 0.08 0.78 0.09 0.00 -0.01 0.00 0.00 54.79 55.73 3ih4 n ASP 110 Cb 0.53 -1.53 0.65 0.00 -1.03 0.00 0.00 41.12 39.74 3ih4 n ASP 110 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 3ih4 h GLU 111 N 0.26 0.00 -0.27 0.11 9.09 -1.96 -2.15 114.58 119.66 3ih4 h GLU 111 Ca -0.50 0.00 -0.14 0.00 0.05 0.00 0.00 59.36 58.77 3ih4 h GLU 111 Cb 1.33 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 28.43 3ih4 h GLU 111 CO 0.51 0.07 -0.38 0.78 0.05 0.00 0.00 179.01 180.05 3ih4 h GLY 112 N 0.26 0.79 0.91 1.06 0.00 -1.99 -0.88 103.07 103.22 3ih4 h GLY 112 Ca -0.00 -0.87 -0.07 0.00 0.00 0.00 0.00 47.33 46.39 3ih4 h GLY 112 CO 0.01 0.79 -0.07 -2.00 0.00 0.00 0.00 176.54 175.27 3ih4 h LEU 113 N 0.46 0.62 -0.69 3.11 5.85 -1.77 -2.48 115.31 120.41 3ih4 h LEU 113 Ca 0.03 -0.36 -0.03 0.00 0.84 0.00 0.00 57.88 58.36 3ih4 h LEU 113 Cb 0.97 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.80 3ih4 h LEU 113 CO 0.09 0.83 0.29 -0.09 -0.34 0.00 0.00 178.44 179.22 3ih4 h ARG 114 N 0.40 1.01 -0.40 1.25 2.43 -1.40 -1.78 114.38 115.89 3ih4 h ARG 114 Ca 0.08 -0.17 -0.01 0.00 -0.81 0.00 0.00 59.98 59.08 3ih4 h ARG 114 Cb 0.55 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.91 3ih4 h ARG 114 CO 0.03 0.83 0.23 -0.22 -1.51 0.00 0.00 179.97 179.33 3ih4 h LYS 115 N 0.97 0.55 -0.24 0.20 1.63 -1.20 -0.56 116.57 117.92 3ih4 h LYS 115 Ca 0.23 -0.06 0.06 0.00 -0.85 0.00 0.00 60.65 60.03 3ih4 h LYS 115 Cb 0.18 -0.11 -0.06 0.00 -0.60 0.00 0.00 32.23 31.64 3ih4 h LYS 115 CO -0.02 0.43 -0.13 -0.09 -3.45 0.00 0.00 179.45 176.19 3ih4 h ARG 116 N 0.52 -0.10 -0.70 1.90 2.43 -1.26 0.96 114.38 118.12 3ih4 h ARG 116 Ca 0.14 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.32 3ih4 h ARG 116 Cb 0.03 0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 29.57 3ih4 h ARG 116 CO -0.02 -0.07 0.44 0.82 -1.51 0.00 0.00 179.97 179.63 3ih4 h ILE 117 N -0.10 1.19 -0.13 1.20 2.04 -1.08 -2.24 117.51 118.39 3ih4 h ILE 117 Ca 0.13 -0.40 -0.17 0.00 1.00 0.00 0.00 64.86 65.43 3ih4 h ILE 117 Cb 0.30 0.19 -0.01 0.00 -0.74 0.00 0.00 36.82 36.57 3ih4 h ILE 117 CO -0.31 0.20 -0.62 -0.07 0.00 0.00 0.00 178.15 177.35 3ih4 h LEU 118 N 0.96 0.52 0.14 1.44 3.38 -0.34 -0.16 115.31 121.24 3ih4 h LEU 118 Ca 0.25 -0.30 0.01 0.00 0.09 0.00 0.00 57.88 57.93 3ih4 h LEU 118 Cb -0.06 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3ih4 h LEU 118 CO -0.05 1.00 -0.15 -0.07 0.09 0.00 0.00 178.44 179.26 3ih4 h LEU 119 N 0.34 -0.41 -1.20 1.67 3.38 -0.81 -2.06 115.31 116.21 3ih4 h LEU 119 Ca -0.01 0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 3ih4 h LEU 119 Cb 1.16 0.15 -0.00 0.00 0.09 0.00 0.00 40.66 42.06 3ih4 h LEU 119 CO 0.11 -0.23 -0.02 0.44 0.09 0.00 0.00 178.44 178.82 3ih4 h ASP 120 N -0.33 0.00 1.07 -0.43 3.32 -1.25 -2.73 116.42 116.07 3ih4 h ASP 120 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 3ih4 h ASP 120 Cb 0.32 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.87 3ih4 h ASP 120 CO -0.05 0.02 -0.63 -0.07 -1.72 0.00 0.00 179.24 176.78 3ih4 h LEU 121 N 0.00 0.00 -1.35 1.55 3.38 -0.95 -3.41 115.31 114.53 3ih4 h LEU 121 Ca -0.00 -0.11 0.04 0.00 0.09 0.00 0.00 57.88 57.89 3ih4 h LEU 121 Cb 0.61 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.32 3ih4 h LEU 121 CO 0.00 0.06 0.47 -0.08 0.09 0.00 0.00 178.44 178.98 3ih4 h GLU 122 N 0.00 0.82 -0.44 1.13 4.57 -1.04 -2.01 114.58 117.62 3ih4 h GLU 122 Ca 0.00 -0.05 -0.07 0.00 -1.18 0.00 0.00 59.36 58.06 3ih4 h GLU 122 Cb 0.85 -0.19 -0.02 0.00 -0.16 0.00 0.00 28.75 29.24 3ih4 h GLU 122 CO 0.00 0.54 -0.01 -0.22 -1.18 0.00 0.00 179.01 178.15 3ih4 h LYS 123 N 0.85 0.77 0.06 1.92 3.64 -1.79 -0.75 116.57 121.26 3ih4 h LYS 123 Ca 0.28 -0.25 -0.24 0.00 -1.27 0.00 0.00 60.65 59.18 3ih4 h LYS 123 Cb 0.08 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 31.82 3ih4 h LYS 123 CO -0.08 0.85 -1.06 0.66 -2.27 0.00 0.00 179.45 177.55 3ih4 h SER 124 N 0.61 0.32 0.52 4.20 4.64 -1.72 -3.04 113.55 119.07 3ih4 h SER 124 Ca 0.12 -0.30 -0.04 0.00 -0.47 0.00 0.00 61.79 61.10 3ih4 h SER 124 Cb 0.50 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 62.48 3ih4 h SER 124 CO 0.02 1.18 -0.17 1.56 -0.87 0.00 0.00 176.83 178.55 3ih4 h GLN 125 N 0.09 0.00 0.00 4.77 4.20 -1.26 -2.97 115.11 119.95 3ih4 h GLN 125 Ca -0.08 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.58 3ih4 h GLN 125 Cb 1.75 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.53 3ih4 h GLN 125 CO 0.17 0.17 -0.24 0.00 -0.67 0.00 0.00 178.83 178.26 3ih4 h ARG 126 N 0.00 0.00 -0.18 1.46 2.47 -1.01 -2.72 114.38 114.40 3ih4 h ARG 126 Ca -0.00 0.00 0.05 0.00 -1.26 0.00 0.00 59.98 58.77 3ih4 h ARG 126 Cb 0.48 0.00 -0.06 0.00 -1.65 0.00 0.00 29.97 28.74 3ih4 h ARG 126 CO 0.02 0.24 -0.19 0.28 0.56 0.00 0.00 179.97 180.88 3ih4 h VAL 127 N 0.00 0.51 -0.28 2.04 2.07 -1.54 0.33 116.25 119.38 3ih4 h VAL 127 Ca -0.00 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.44 3ih4 h VAL 127 Cb 0.77 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 3ih4 h VAL 127 CO 0.03 0.00 -0.12 0.15 0.02 0.00 0.00 177.57 177.65 3ih4 h PHE 128 N -0.21 0.65 -0.48 1.57 3.57 -1.72 -2.77 116.94 117.55 3ih4 h PHE 128 Ca 0.11 -0.16 0.08 0.00 3.53 0.00 0.00 57.97 61.54 3ih4 h PHE 128 Cb 0.38 -0.15 -0.07 0.00 2.79 0.00 0.00 35.95 38.90 3ih4 h PHE 128 CO -0.32 0.81 0.07 0.35 -2.23 0.00 0.00 178.31 176.99 3ih4 h PHE 129 N 0.31 0.11 0.00 0.41 3.57 -1.35 -2.15 116.94 117.84 3ih4 h PHE 129 Ca 0.06 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.54 3ih4 h PHE 129 Cb 0.63 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.39 3ih4 h PHE 129 CO 0.06 -0.03 -0.24 -0.44 -2.23 0.00 0.00 178.31 175.43 3ih4 h ASP 130 N 0.20 0.00 0.00 0.41 3.32 -0.28 -2.58 116.42 117.49 3ih4 h ASP 130 Ca 0.24 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.26 3ih4 h ASP 130 Cb 0.33 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.89 3ih4 h ASP 130 CO -0.34 0.24 -0.14 0.15 -1.72 0.00 0.00 179.24 177.43 3ih4 h PHE 131 N 0.00 0.14 -0.45 4.55 3.57 -1.16 -2.55 116.94 121.04 3ih4 h PHE 131 Ca -0.00 -0.08 0.05 0.00 3.53 0.00 0.00 57.97 61.47 3ih4 h PHE 131 Cb 0.55 -0.02 -0.05 0.00 2.79 0.00 0.00 35.95 39.23 3ih4 h PHE 131 CO 0.00 0.88 0.19 0.28 -2.23 0.00 0.00 178.31 177.44 3ih4 h VAL 132 N -0.64 0.91 -0.42 1.41 2.07 -1.38 -0.11 116.25 118.09 3ih4 h VAL 132 Ca -0.02 -0.13 0.08 0.00 0.82 0.00 0.00 66.70 67.45 3ih4 h VAL 132 Cb 0.92 0.48 -0.08 0.00 -1.52 0.00 0.00 31.29 31.09 3ih4 h VAL 132 CO 0.03 0.07 -0.09 -0.09 0.02 0.00 0.00 177.57 177.51 3ih4 h ARG 133 N 0.39 0.02 -0.46 1.57 2.43 -1.49 -0.30 114.38 116.53 3ih4 h ARG 133 Ca 0.21 -0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.29 3ih4 h ARG 133 Cb 0.16 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.69 3ih4 h ARG 133 CO -0.18 0.01 -0.08 1.49 -1.51 0.00 0.00 179.97 179.70 3ih4 h GLU 134 N 0.02 0.81 -0.02 0.20 4.57 -1.00 -3.02 114.58 116.13 3ih4 h GLU 134 Ca 0.20 -0.26 -0.12 0.00 -1.18 0.00 0.00 59.36 58.01 3ih4 h GLU 134 Cb 0.31 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.81 3ih4 h GLU 134 CO -0.42 0.86 -0.53 0.87 -1.18 0.00 0.00 179.01 178.61 3ih4 h LYS 135 N 0.74 0.07 0.00 1.92 1.79 -0.24 -2.95 116.57 117.89 3ih4 h LYS 135 Ca 0.13 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.56 3ih4 h LYS 135 Cb 0.56 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.21 3ih4 h LYS 135 CO 0.03 0.58 0.00 -0.07 -1.08 0.00 0.00 179.45 178.91 3ih4 h LEU 136 N 0.05 0.00 -0.92 2.94 3.38 -0.94 -1.39 115.31 118.43 3ih4 h LEU 136 Ca -0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 3ih4 h LEU 136 Cb 0.95 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.69 3ih4 h LEU 136 CO 0.07 0.00 -0.38 0.11 0.09 0.00 0.00 178.44 178.33 3ih4 h LYS 137 N 0.00 0.00 -0.59 1.13 1.57 -1.59 -3.10 116.57 113.99 3ih4 h LYS 137 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3ih4 h LYS 137 Cb 0.11 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3ih4 h LYS 137 CO 0.00 0.38 0.00 -0.25 -0.57 0.00 0.00 179.45 179.01 3ih4 n ASP 138 N -3.54 2.52 -4.48 0.86 8.00 -0.52 -4.89 116.55 114.49 3ih4 n ASP 138 Ca -0.00 -2.22 -0.32 0.00 0.71 0.00 0.00 54.79 52.95 3ih4 n ASP 138 Cb 0.51 -0.41 -0.13 0.00 -0.02 0.00 0.00 41.12 41.07 3ih4 n ASP 138 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 3ih4 s LEU 139 N -1.13 2.74 -1.05 0.64 2.96 -1.17 -5.08 118.68 116.59 3ih4 s LEU 139 Ca 0.24 -0.23 -0.18 0.00 -0.22 0.00 0.00 54.13 53.73 3ih4 s LEU 139 Cb 0.16 -1.57 0.12 0.00 0.50 0.00 0.00 46.19 45.40 3ih4 s LEU 139 CO 0.11 0.33 1.31 -1.81 -1.32 0.00 0.00 176.35 174.96 3ih4 s ASP 140 N -0.90 6.74 0.39 3.68 1.11 -1.26 -5.01 116.67 121.41 3ih4 s ASP 140 Ca 0.12 -2.23 -0.24 0.00 0.18 0.00 0.00 52.55 50.39 3ih4 s ASP 140 Cb -0.11 -2.44 -0.09 0.00 1.07 0.00 0.00 42.92 41.35 3ih4 s ASP 140 CO 0.02 -1.06 1.04 -0.76 1.18 0.00 0.00 175.17 175.59 3ih4 s LEU 141 N 2.90 4.16 0.16 1.23 1.43 -1.26 -0.84 118.68 126.46 3ih4 s LEU 141 Ca 0.39 2.03 -0.33 0.00 -1.03 0.00 0.00 54.13 55.19 3ih4 s LEU 141 Cb -0.03 -4.16 -0.13 0.00 0.03 0.00 0.00 46.19 41.90 3ih4 s LEU 141 CO -0.06 -0.45 1.67 0.00 0.23 0.00 0.00 176.35 177.74 3ih4 n ALA 142 N 0.00 1.87 0.06 4.21 0.00 -1.26 -4.52 120.51 120.87 3ih4 n ALA 142 Ca 0.05 0.41 0.02 0.00 0.00 0.00 0.00 53.44 53.92 3ih4 n ALA 142 Cb 0.49 -2.44 0.11 0.00 0.00 0.00 0.00 19.45 17.62 3ih4 n ALA 142 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3ih4 n GLU 143 N 4.03 0.03 0.03 0.00 -0.00 -1.26 0.14 120.64 123.60 3ih4 n GLU 143 Ca 0.17 0.37 0.11 0.00 -0.00 0.00 0.00 57.16 57.82 3ih4 n GLU 143 Cb 0.32 -1.86 0.06 0.00 -0.00 0.00 0.00 31.44 29.96 3ih4 n GLU 143 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 3ih4 n ASP 144 N -1.53 0.63 -4.29 -1.84 5.75 -1.26 -4.94 116.55 109.06 3ih4 n ASP 144 Ca -0.00 -0.22 -0.37 0.00 -0.01 0.00 0.00 54.79 54.19 3ih4 n ASP 144 Cb 0.27 0.66 -0.13 0.00 -1.03 0.00 0.00 41.12 40.89 3ih4 n ASP 144 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 3ih4 s VAL 145 N -3.16 3.66 0.47 2.12 1.01 0.36 -5.11 120.40 119.76 3ih4 s VAL 145 Ca 0.05 -0.87 -0.21 0.00 0.00 0.00 0.00 61.98 60.95 3ih4 s VAL 145 Cb 0.15 -2.92 -0.08 0.00 0.00 0.00 0.00 36.38 33.52 3ih4 s VAL 145 CO 0.78 0.05 1.06 0.42 0.00 0.00 0.00 175.10 177.42 3ih4 s THR 146 N 1.43 3.63 0.49 3.92 -4.23 -1.26 -4.49 115.64 115.13 3ih4 s THR 146 Ca 0.01 1.09 0.25 0.00 -1.18 0.00 0.00 61.69 61.86 3ih4 s THR 146 Cb -0.18 -3.48 0.43 0.00 1.34 0.00 0.00 72.50 70.62 3ih4 s THR 146 CO 0.01 -0.15 1.88 -0.33 -0.54 0.00 0.00 174.62 175.49 3ih4 h GLU 147 N 1.77 0.17 -0.49 3.99 5.08 -1.97 -0.48 114.58 122.66 3ih4 h GLU 147 Ca -0.49 -0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 57.83 3ih4 h GLU 147 Cb 1.23 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 3ih4 h GLU 147 CO 0.60 0.11 0.19 0.93 -1.00 0.00 0.00 179.01 179.84 3ih4 h GLU 148 N 0.17 0.73 -0.08 2.33 3.07 -1.99 -0.48 114.58 118.33 3ih4 h GLU 148 Ca 0.44 -0.13 -0.22 0.00 -0.50 0.00 0.00 59.36 58.94 3ih4 h GLU 148 Cb 1.45 -0.12 0.01 0.00 -0.84 0.00 0.00 28.75 29.25 3ih4 h GLU 148 CO -0.08 0.65 -0.85 0.82 -1.40 0.00 0.00 179.01 178.15 3ih4 h ILE 149 N 0.64 1.32 -0.03 3.13 5.03 -1.50 -2.30 117.51 123.80 3ih4 h ILE 149 Ca 0.16 -2.14 0.02 0.00 -0.12 0.00 0.00 64.86 62.78 3ih4 h ILE 149 Cb 0.20 2.16 -0.02 0.00 -3.03 0.00 0.00 36.82 36.12 3ih4 h ILE 149 CO -0.01 0.66 -0.09 0.00 -0.68 0.00 0.00 178.15 178.03 3ih4 h ALA 150 N 0.64 -0.07 -0.08 1.87 0.00 -1.27 0.15 119.26 120.50 3ih4 h ALA 150 Ca -0.07 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3ih4 h ALA 150 Cb 1.47 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 19.42 3ih4 h ALA 150 CO 0.16 -0.57 0.04 1.25 0.00 0.00 0.00 179.25 180.14 3ih4 h LEU 151 N -0.14 0.10 0.08 0.00 5.85 -1.09 -0.97 115.31 119.15 3ih4 h LEU 151 Ca 0.04 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.71 3ih4 h LEU 151 Cb 0.20 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.17 3ih4 h LEU 151 CO -0.11 0.14 -0.19 0.50 -0.34 0.00 0.00 178.44 178.44 3ih4 h LYS 152 N 0.04 -0.34 -0.53 1.25 3.64 -1.22 -2.86 116.57 116.55 3ih4 h LYS 152 Ca 0.03 0.02 0.04 0.00 -1.27 0.00 0.00 60.65 59.47 3ih4 h LYS 152 Cb 0.07 0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 31.92 3ih4 h LYS 152 CO -0.00 -0.23 0.30 0.35 -2.27 0.00 0.00 179.45 177.60 3ih4 h PHE 153 N -0.35 0.55 0.00 1.91 3.04 -0.56 -1.14 116.94 120.40 3ih4 h PHE 153 Ca 0.03 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.00 3ih4 h PHE 153 Cb 0.38 -0.17 0.00 0.00 2.56 0.00 0.00 35.95 38.72 3ih4 h PHE 153 CO -0.20 0.30 0.00 1.28 -2.02 0.00 0.00 178.31 177.67 3ih4 n LEU 154 N -4.82 0.32 0.00 0.59 4.77 -0.38 -1.07 117.00 116.40 3ih4 n LEU 154 Ca 0.04 -0.16 0.00 0.00 -0.03 0.00 0.00 56.01 55.86 3ih4 n LEU 154 Cb 0.11 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.07 3ih4 n LEU 154 CO 0.31 0.07 0.00 1.87 -1.33 0.00 0.00 177.39 178.31 3ih4 n TRP 156 N 0.45 0.00 -0.03 -1.77 -0.00 -0.43 -1.31 117.44 114.35 3ih4 n TRP 156 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.50 57.41 3ih4 n TRP 156 Cb 0.07 0.00 -0.02 0.00 -0.00 0.00 0.00 31.31 31.36 3ih4 n TRP 156 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 177.69 178.04 3ih4 h PHE 157 N 0.00 -0.59 -0.02 5.87 3.57 -1.36 1.24 116.94 125.66 3ih4 h PHE 157 Ca 0.00 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.56 3ih4 h PHE 157 Cb 0.00 0.29 -0.03 0.00 2.79 0.00 0.00 35.95 39.00 3ih4 h PHE 157 CO 0.00 -0.30 -0.12 0.35 -2.23 0.00 0.00 178.31 176.00 3ih4 h PHE 158 N -0.25 -0.32 0.00 0.41 3.57 -1.46 -1.69 116.94 117.20 3ih4 h PHE 158 Ca 0.12 0.01 -0.22 0.00 3.53 0.00 0.00 57.97 61.41 3ih4 h PHE 158 Cb 0.44 0.14 -0.03 0.00 2.79 0.00 0.00 35.95 39.29 3ih4 h PHE 158 CO -0.36 -0.19 -1.13 0.66 -2.23 0.00 0.00 178.31 175.06 3ih4 h SER 159 N -0.20 0.00 0.22 0.41 4.64 -1.71 -3.19 113.55 113.72 3ih4 h SER 159 Ca 0.05 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.22 3ih4 h SER 159 Cb 0.27 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.35 3ih4 h SER 159 CO -0.14 0.99 -0.55 1.23 -0.87 0.00 0.00 176.83 177.49 3ih4 h GLY 160 N 3.11 0.39 1.02 -0.77 0.00 0.15 -2.51 103.07 104.47 3ih4 h GLY 160 Ca -0.06 -0.46 -0.04 0.00 0.00 0.00 0.00 47.33 46.77 3ih4 h GLY 160 CO 0.12 0.41 0.29 -2.75 0.00 0.00 0.00 176.54 174.61 3ih4 h PHE 161 N 0.28 1.07 -0.07 5.60 3.57 -1.36 -0.90 116.94 125.12 3ih4 h PHE 161 Ca 0.00 -0.08 -0.00 0.00 3.53 0.00 0.00 57.97 61.42 3ih4 h PHE 161 Cb 1.06 -0.32 -0.00 0.00 2.79 0.00 0.00 35.95 39.47 3ih4 h PHE 161 CO 0.03 0.82 0.03 1.49 -2.23 0.00 0.00 178.31 178.45 3ih4 h GLU 162 N 1.01 0.11 -0.77 1.11 4.81 -1.58 -2.53 114.58 116.74 3ih4 h GLU 162 Ca 0.24 -0.02 0.11 0.00 -0.13 0.00 0.00 59.36 59.56 3ih4 h GLU 162 Cb 0.20 -0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.48 3ih4 h GLU 162 CO -0.02 0.21 0.40 1.49 -0.73 0.00 0.00 179.01 180.36 3ih4 h GLU 163 N -0.02 0.63 -0.38 1.92 4.81 -1.26 -2.20 114.58 118.07 3ih4 h GLU 163 Ca 0.02 -0.04 -0.06 0.00 -0.13 0.00 0.00 59.36 59.16 3ih4 h GLU 163 Cb 0.14 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 3ih4 h GLU 163 CO -0.00 0.41 -0.00 0.28 -0.73 0.00 0.00 179.01 178.97 3ih4 h VAL 164 N 0.65 1.26 0.00 0.32 2.07 -1.04 -2.75 116.25 116.75 3ih4 h VAL 164 Ca 0.39 -1.00 -0.19 0.00 0.82 0.00 0.00 66.70 66.72 3ih4 h VAL 164 Cb 0.44 1.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.34 3ih4 h VAL 164 CO -0.29 0.33 -0.92 0.10 0.02 0.00 0.00 177.57 176.82 3ih4 h TYR 165 N 0.49 0.00 -0.57 1.57 -0.00 -1.30 -1.16 116.97 116.00 3ih4 h TYR 165 Ca 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 58.73 58.79 3ih4 h TYR 165 Cb 0.47 0.00 -0.03 0.00 0.00 0.00 0.00 36.73 37.17 3ih4 h TYR 165 CO 0.04 0.92 0.15 -0.07 -0.00 0.00 0.00 178.16 179.20 3ih4 h LEU 166 N 0.00 0.81 0.06 0.10 3.38 -1.39 0.69 115.31 118.96 3ih4 h LEU 166 Ca -0.01 -0.14 -0.12 0.00 0.09 0.00 0.00 57.88 57.70 3ih4 h LEU 166 Cb 1.69 -0.21 0.01 0.00 0.09 0.00 0.00 40.66 42.24 3ih4 h LEU 166 CO 0.12 0.78 -0.49 0.03 0.09 0.00 0.00 178.44 178.97 3ih4 h ARG 167 N 0.84 0.23 -0.88 1.13 3.08 -1.46 -1.80 114.38 115.52 3ih4 h ARG 167 Ca 0.19 -0.33 -0.02 0.00 0.07 0.00 0.00 59.98 59.89 3ih4 h ARG 167 Cb 0.28 0.11 -0.04 0.00 0.08 0.00 0.00 29.97 30.40 3ih4 h ARG 167 CO -0.00 1.10 0.48 1.15 -1.07 0.00 0.00 179.97 181.63 3ih4 h THR 168 N -0.48 1.26 -0.69 2.04 2.02 -1.15 -3.10 112.91 112.81 3ih4 h THR 168 Ca -0.08 -0.63 0.00 0.00 0.77 0.00 0.00 66.41 66.47 3ih4 h THR 168 Cb 1.32 0.06 0.00 0.00 -1.74 0.00 0.00 68.15 67.79 3ih4 h THR 168 CO 0.09 0.29 0.00 -1.22 0.37 0.00 0.00 175.52 175.05 3ih4 n TYR 169 N -4.35 1.22 -1.68 3.16 4.02 0.23 -4.93 117.16 114.83 3ih4 n TYR 169 Ca 0.09 -0.53 -0.47 0.00 -0.01 0.00 0.00 57.90 56.98 3ih4 n TYR 169 Cb 0.10 -0.12 -0.04 0.00 -0.02 0.00 0.00 39.34 39.26 3ih4 n TYR 169 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 176.86 176.79 3ih4 n GLN 170 N 1.38 2.24 -0.93 -0.72 7.27 -0.68 -0.69 117.38 125.25 3ih4 n GLN 170 Ca 0.25 0.81 0.00 0.00 0.07 0.00 0.00 57.00 58.13 3ih4 n GLN 170 Cb 0.74 -2.63 0.00 0.00 2.41 0.00 0.00 30.24 30.76 3ih4 n GLN 170 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3ih4 n GLY 171 N 3.95 0.56 2.38 1.69 0.00 -1.26 -4.93 105.19 107.58 3ih4 n GLY 171 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.99 3ih4 n GLY 171 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3ih4 n LYS 172 N -1.99 1.60 0.04 1.61 4.01 0.14 -4.95 118.16 118.61 3ih4 n LYS 172 Ca 0.00 -3.83 0.09 0.00 -0.51 0.00 0.00 58.31 54.06 3ih4 n LYS 172 Cb 0.06 -1.78 0.52 0.00 -0.51 0.00 0.00 35.03 33.33 3ih4 n LYS 172 CO 0.00 0.00 0.00 -1.00 -1.11 0.00 0.00 177.40 175.29 3ih4 h PRO 173 N 3.38 0.32 -0.00 1.97 0.13 -1.92 -2.72 132.00 133.15 3ih4 h PRO 173 Ca 0.11 -0.02 -0.17 0.00 -0.87 0.00 0.00 66.00 65.05 3ih4 h PRO 173 Cb 0.81 -0.07 -0.02 0.00 0.13 0.00 0.00 31.00 31.85 3ih4 h PRO 173 CO 0.60 0.21 -0.80 0.93 -0.23 0.00 0.00 178.00 178.71 3ih4 h GLU 174 N 0.33 0.07 -0.38 0.86 4.39 -1.92 -1.40 114.58 116.51 3ih4 h GLU 174 Ca 0.16 -0.07 -0.11 0.00 0.34 0.00 0.00 59.36 59.68 3ih4 h GLU 174 Cb 0.24 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 3ih4 h GLU 174 CO -0.04 0.83 -0.21 -0.07 -1.16 0.00 0.00 179.01 178.36 3ih4 h LEU 175 N 0.04 0.76 -0.20 1.33 4.07 -1.93 0.02 115.31 119.39 3ih4 h LEU 175 Ca -0.02 -0.27 -0.02 0.00 0.08 0.00 0.00 57.88 57.66 3ih4 h LEU 175 Cb 1.40 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 42.92 3ih4 h LEU 175 CO 0.11 0.95 0.05 0.25 -1.08 0.00 0.00 178.44 178.72 3ih4 h LEU 176 N 0.66 0.31 -0.98 1.67 5.85 -1.15 0.11 115.31 121.77 3ih4 h LEU 176 Ca 0.09 -0.24 0.02 0.00 0.84 0.00 0.00 57.88 58.59 3ih4 h LEU 176 Cb 0.71 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.61 3ih4 h LEU 176 CO 0.05 0.46 0.65 0.11 -0.34 0.00 0.00 178.44 179.38 3ih4 h LYS 177 N 0.14 1.27 -0.74 1.25 1.57 -1.21 -1.81 116.57 117.04 3ih4 h LYS 177 Ca 0.06 -0.08 -0.04 0.00 -1.87 0.00 0.00 60.65 58.72 3ih4 h LYS 177 Cb 0.28 -0.29 -0.03 0.00 0.08 0.00 0.00 32.23 32.27 3ih4 h LYS 177 CO 0.00 0.84 0.30 -0.09 -0.57 0.00 0.00 179.45 179.92 3ih4 h ARG 178 N 1.30 1.09 -3.55 3.15 2.43 -0.76 -3.42 114.38 114.62 3ih4 h ARG 178 Ca 0.37 -0.19 -0.77 0.00 -0.81 0.00 0.00 59.98 58.58 3ih4 h ARG 178 Cb -0.11 -0.18 -0.20 0.00 -0.42 0.00 0.00 29.97 29.06 3ih4 h ARG 178 CO -0.09 0.88 1.53 -0.25 -1.51 0.00 0.00 179.97 180.53 3ih4 n ASP 179 N -4.29 5.46 0.00 -3.80 8.00 0.01 -4.82 116.55 117.12 3ih4 n ASP 179 Ca 0.07 -3.16 0.00 0.00 0.71 0.00 0.00 54.79 52.41 3ih4 n ASP 179 Cb 0.18 -1.44 0.00 0.00 -0.02 0.00 0.00 41.12 39.84 3ih4 n ASP 179 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3ih4 n ASN 181 N 3.44 0.00 -0.18 -2.24 3.02 -1.26 -0.79 115.26 117.25 3ih4 n ASN 181 Ca 0.35 0.00 -0.09 0.00 -0.03 0.00 0.00 54.58 54.81 3ih4 n ASN 181 Cb 0.37 0.00 0.03 0.00 -0.61 0.00 0.00 39.78 39.57 3ih4 n ASN 181 CO 0.00 0.00 0.00 0.74 -2.62 0.00 0.00 177.26 175.38 3ih4 h THR 182 N 0.00 1.27 -0.53 3.41 2.02 -1.98 -1.81 112.91 115.29 3ih4 h THR 182 Ca 0.00 -1.24 -0.04 0.00 0.77 0.00 0.00 66.41 65.90 3ih4 h THR 182 Cb 0.00 0.94 -0.02 0.00 -1.74 0.00 0.00 68.15 67.32 3ih4 h THR 182 CO 0.00 0.44 0.17 -0.07 0.37 0.00 0.00 175.52 176.43 3ih4 h LEU 183 N 0.91 0.77 -0.46 2.58 3.38 -1.37 -0.67 115.31 120.45 3ih4 h LEU 183 Ca 0.15 -0.20 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 3ih4 h LEU 183 Cb 0.65 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.18 3ih4 h LEU 183 CO 0.04 0.77 0.13 0.58 0.09 0.00 0.00 178.44 180.05 3ih4 h VAL 184 N 0.73 1.23 -0.66 1.22 2.07 -1.80 -0.29 116.25 118.75 3ih4 h VAL 184 Ca 0.17 -0.79 -0.07 0.00 0.82 0.00 0.00 66.70 66.83 3ih4 h VAL 184 Cb 0.27 0.87 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 3ih4 h VAL 184 CO -0.01 0.28 0.13 -0.08 0.02 0.00 0.00 177.57 177.92 3ih4 h GLU 185 N 0.61 1.06 -0.24 1.57 4.57 -1.22 -1.97 114.58 118.96 3ih4 h GLU 185 Ca 0.15 -0.26 -0.00 0.00 -1.18 0.00 0.00 59.36 58.07 3ih4 h GLU 185 Cb 0.30 -0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.74 3ih4 h GLU 185 CO -0.00 0.95 0.15 0.93 -1.18 0.00 0.00 179.01 179.86 3ih4 h GLU 186 N 1.00 0.32 -0.70 1.92 5.08 -0.42 -2.86 114.58 118.93 3ih4 h GLU 186 Ca 0.21 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.52 3ih4 h GLU 186 Cb 0.39 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 3ih4 h GLU 186 CO 0.01 0.25 0.38 0.28 -1.00 0.00 0.00 179.01 178.92 3ih4 h VAL 187 N 0.30 1.21 0.07 3.13 2.07 -0.95 -2.93 116.25 119.15 3ih4 h VAL 187 Ca 0.09 -0.52 0.02 0.00 0.82 0.00 0.00 66.70 67.10 3ih4 h VAL 187 Cb 0.00 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.01 3ih4 h VAL 187 CO -0.02 0.23 -0.20 0.11 0.02 0.00 0.00 177.57 177.72 3ih4 h LYS 188 N 0.97 -0.34 -0.93 1.57 1.57 -1.17 -0.84 116.57 117.41 3ih4 h LYS 188 Ca 0.25 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 59.05 3ih4 h LYS 188 Cb 0.03 0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.42 3ih4 h LYS 188 CO -0.04 -0.23 0.00 0.28 -0.57 0.00 0.00 179.45 178.89 3ih4 n VAL 189 N -5.33 0.06 0.00 0.50 0.31 -1.10 -1.68 118.33 111.10 3ih4 n VAL 189 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 3ih4 n VAL 189 Cb 0.24 -0.30 0.00 0.00 -0.91 0.00 0.00 33.84 32.87 3ih4 n VAL 189 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3ih4 n LEU 191 N 0.66 0.00 -0.08 7.52 4.77 -0.32 0.12 117.00 129.67 3ih4 n LEU 191 Ca 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.85 3ih4 n LEU 191 Cb 0.05 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.13 3ih4 n LEU 191 CO 0.00 0.00 0.52 0.03 -1.33 0.00 0.00 177.39 176.61 3ih4 h ARG 192 N 0.00 0.85 -0.30 3.23 3.08 -1.57 -0.63 114.38 119.03 3ih4 h ARG 192 Ca 0.00 -0.48 0.04 0.00 0.07 0.00 0.00 59.98 59.61 3ih4 h ARG 192 Cb 0.00 0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.05 3ih4 h ARG 192 CO 0.00 1.11 0.09 0.82 -1.07 0.00 0.00 179.97 180.92 3ih4 h ILE 193 N 0.68 0.89 0.12 2.04 2.04 -0.60 -1.58 117.51 121.10 3ih4 h ILE 193 Ca 0.04 -0.07 -0.01 0.00 1.00 0.00 0.00 64.86 65.82 3ih4 h ILE 193 Cb 1.03 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 37.77 3ih4 h ILE 193 CO 0.10 0.04 -0.06 -0.07 0.00 0.00 0.00 178.15 178.16 3ih4 h LEU 194 N 0.21 -0.13 -0.26 1.44 3.38 -1.76 -0.65 115.31 117.55 3ih4 h LEU 194 Ca 0.14 -0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.14 3ih4 h LEU 194 Cb 0.12 0.03 -0.06 0.00 0.09 0.00 0.00 40.66 40.85 3ih4 h LEU 194 CO -0.16 -0.07 -0.13 0.50 0.09 0.00 0.00 178.44 178.68 3ih4 h LYS 195 N -0.19 -0.09 -0.36 1.13 3.64 -1.06 -2.77 116.57 116.88 3ih4 h LYS 195 Ca -0.02 0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.39 3ih4 h LYS 195 Cb 0.15 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 31.96 3ih4 h LYS 195 CO 0.03 -0.06 0.19 -0.22 -2.27 0.00 0.00 179.45 177.12 3ih4 h LYS 196 N -0.09 0.37 -1.22 1.90 3.64 -1.10 -1.92 116.57 118.16 3ih4 h LYS 196 Ca 0.14 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 3ih4 h LYS 196 Cb 0.30 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 3ih4 h LYS 196 CO -0.32 0.25 0.00 0.41 -2.27 0.00 0.00 179.45 177.52 3ih4 n GLY 197 N -1.20 1.06 0.00 5.01 0.00 -0.27 -4.78 105.19 105.01 3ih4 n GLY 197 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3ih4 n GLY 197 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3ih4 n THR 199 N 0.59 0.00 1.07 2.61 -2.24 -0.72 -4.90 114.28 110.69 3ih4 n THR 199 Ca 0.00 0.00 0.09 0.00 -2.27 0.00 0.00 64.05 61.87 3ih4 n THR 199 Cb 0.25 0.00 0.51 0.00 -2.10 0.00 0.00 70.33 68.98 3ih4 n THR 199 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79