#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ia3 s SER 3 N 0.00 5.88 0.37 1.96 1.04 -1.26 -4.89 113.70 116.79 3ia3 s SER 3 Ca 0.00 1.86 0.26 0.00 0.48 0.00 0.00 55.95 58.55 3ia3 s SER 3 Cb 0.00 -2.54 1.30 0.00 0.10 0.00 0.00 66.02 64.88 3ia3 s SER 3 CO 0.00 -1.10 1.79 -0.65 0.98 0.00 0.00 173.24 174.26 3ia3 h PRO 4 N 0.69 0.00 0.03 4.02 0.11 -2.04 0.68 132.00 135.49 3ia3 h PRO 4 Ca -0.48 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.56 3ia3 h PRO 4 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 3ia3 h PRO 4 CO 0.58 0.00 -0.39 0.00 -0.21 0.00 0.00 178.00 177.97 3ia3 h ALA 5 N 2.07 0.04 0.00 -0.75 0.00 -1.99 -2.87 119.26 115.76 3ia3 h ALA 5 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 54.91 54.24 3ia3 h ALA 5 Cb 0.13 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3ia3 h ALA 5 CO 0.00 0.21 0.11 -0.44 0.00 0.00 0.00 179.25 179.13 3ia3 h ASP 6 N -0.88 0.00 0.34 0.00 3.32 -1.32 0.18 116.42 118.07 3ia3 h ASP 6 Ca -0.09 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.63 3ia3 h ASP 6 Cb 1.18 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.72 3ia3 h ASP 6 CO -0.01 0.00 -1.67 0.11 -1.72 0.00 0.00 179.24 175.95 3ia3 h LYS 7 N 0.00 0.27 0.01 3.56 1.57 -1.02 -3.09 116.57 117.87 3ia3 h LYS 7 Ca 0.00 -0.46 -0.20 0.00 -1.87 0.00 0.00 60.65 58.13 3ia3 h LYS 7 Cb 0.22 0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.68 3ia3 h LYS 7 CO 0.00 1.13 -0.92 1.79 -0.57 0.00 0.00 179.45 180.88 3ia3 h THR 8 N 0.07 1.61 0.07 -0.16 1.35 -1.00 -2.62 112.91 112.24 3ia3 h THR 8 Ca -0.30 -3.00 -0.00 0.00 -0.55 0.00 0.00 66.41 62.56 3ia3 h THR 8 Cb 2.04 2.65 0.00 0.00 -1.73 0.00 0.00 68.15 71.11 3ia3 h THR 8 CO 0.15 0.86 -0.03 0.78 -0.25 0.00 0.00 175.52 177.02 3ia3 h ASN 9 N 0.02 -0.08 -0.68 5.36 2.35 -1.14 -2.90 115.58 118.51 3ia3 h ASN 9 Ca -0.02 0.00 0.15 0.00 -0.55 0.00 0.00 56.30 55.87 3ia3 h ASN 9 Cb 1.60 0.02 -0.11 0.00 0.05 0.00 0.00 38.32 39.88 3ia3 h ASN 9 CO 0.13 -0.06 0.08 0.58 -1.65 0.00 0.00 177.43 176.51 3ia3 h VAL 10 N -0.10 0.49 -0.89 2.81 2.07 -1.66 0.26 116.25 119.23 3ia3 h VAL 10 Ca -0.01 -0.06 0.22 0.00 0.82 0.00 0.00 66.70 67.67 3ia3 h VAL 10 Cb 0.07 0.29 -0.13 0.00 -1.52 0.00 0.00 31.29 30.01 3ia3 h VAL 10 CO 0.02 0.03 0.35 0.11 0.02 0.00 0.00 177.57 178.10 3ia3 h LYS 11 N 0.18 0.33 0.18 1.57 1.57 -1.49 -0.52 116.57 118.39 3ia3 h LYS 11 Ca 0.37 -0.02 -0.33 0.00 -1.87 0.00 0.00 60.65 58.80 3ia3 h LYS 11 Cb 0.62 -0.07 0.01 0.00 0.08 0.00 0.00 32.23 32.87 3ia3 h LYS 11 CO -0.53 0.22 -1.60 0.00 -0.57 0.00 0.00 179.45 176.96 3ia3 h ALA 12 N 1.73 0.11 -0.97 3.86 0.00 -0.92 -3.22 119.26 119.86 3ia3 h ALA 12 Ca 0.56 -1.06 0.21 0.00 0.00 0.00 0.00 54.91 54.62 3ia3 h ALA 12 Cb 1.08 0.32 -0.09 0.00 0.00 0.00 0.00 17.79 19.11 3ia3 h ALA 12 CO -0.56 0.98 0.62 0.00 0.00 0.00 0.00 179.25 180.29 3ia3 h ALA 13 N 0.26 2.01 0.00 0.00 0.00 0.77 0.39 119.26 122.69 3ia3 h ALA 13 Ca -0.29 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.59 3ia3 h ALA 13 Cb 2.09 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 3ia3 h ALA 13 CO 0.20 -0.35 -0.60 2.35 0.00 0.00 0.00 179.25 180.85 3ia3 h TRP 14 N 0.54 0.00 -0.19 0.00 2.91 -1.27 -3.22 115.95 114.72 3ia3 h TRP 14 Ca 0.53 0.00 -0.00 0.00 1.13 0.00 0.00 58.89 60.55 3ia3 h TRP 14 Cb 1.13 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.77 3ia3 h TRP 14 CO -0.00 0.33 0.12 0.78 -1.03 0.00 0.00 178.44 178.64 3ia3 h GLY 15 N 3.72 0.28 0.00 2.65 0.00 -0.24 -0.92 103.07 108.56 3ia3 h GLY 15 Ca -0.03 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.18 3ia3 h GLY 15 CO 0.04 0.11 0.00 0.28 0.00 0.00 0.00 176.54 176.97 3ia3 n LYS 16 N -4.93 0.00 0.33 4.80 5.02 -1.03 -4.24 118.16 118.11 3ia3 n LYS 16 Ca -0.04 0.32 0.22 0.00 -2.02 0.00 0.00 58.31 56.79 3ia3 n LYS 16 Cb 0.05 -1.16 1.11 0.00 -0.02 0.00 0.00 35.03 35.02 3ia3 n LYS 16 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3ia3 h VAL 17 N 0.00 0.02 -0.57 -0.18 2.07 -1.67 -3.35 116.25 112.57 3ia3 h VAL 17 Ca 0.00 -0.10 0.00 0.00 0.82 0.00 0.00 66.70 67.42 3ia3 h VAL 17 Cb 0.00 1.10 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 3ia3 h VAL 17 CO 0.00 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.20 3ia3 n GLY 18 N -0.87 2.46 0.28 2.17 0.00 -0.35 -4.54 105.19 104.34 3ia3 n GLY 18 Ca -0.02 -0.76 -0.11 0.00 0.00 0.00 0.00 46.02 45.13 3ia3 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ia3 h ALA 19 N 3.95 0.72 -0.45 4.61 0.00 -1.79 -3.25 119.26 123.05 3ia3 h ALA 19 Ca 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.52 3ia3 h ALA 19 Cb 1.39 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 19.01 3ia3 h ALA 19 CO 0.24 0.67 0.00 0.72 0.00 0.00 0.00 179.25 180.88 3ia3 n HIS 20 N -4.11 0.59 -0.39 0.00 8.25 -1.26 -4.63 115.22 113.67 3ia3 n HIS 20 Ca 0.00 -0.35 0.34 0.00 -0.26 0.00 0.00 57.72 57.44 3ia3 n HIS 20 Cb 0.46 -0.01 0.66 0.00 1.12 0.00 0.00 29.99 32.23 3ia3 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3ia3 h ALA 21 N 3.73 2.85 0.00 -1.41 0.00 -1.81 0.74 119.26 123.36 3ia3 h ALA 21 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3ia3 h ALA 21 Cb 0.89 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.78 3ia3 h ALA 21 CO 0.00 -1.29 0.00 0.41 0.00 0.00 0.00 179.25 178.37 3ia3 n GLY 22 N -1.64 -1.26 0.11 0.00 0.00 -1.26 -2.92 105.19 98.22 3ia3 n GLY 22 Ca 0.30 -0.04 0.04 0.00 0.00 0.00 0.00 46.02 46.31 3ia3 n GLY 22 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3ia3 h GLU 23 N 0.00 0.00 -0.93 1.61 5.08 -1.16 -3.04 114.58 116.13 3ia3 h GLU 23 Ca 0.00 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 3ia3 h GLU 23 Cb 0.39 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.60 3ia3 h GLU 23 CO 0.00 0.22 0.09 0.66 -1.00 0.00 0.00 179.01 178.98 3ia3 n TYR 24 N -2.88 0.75 0.00 4.33 4.01 -1.15 -4.42 117.16 117.81 3ia3 n TYR 24 Ca -0.05 -0.52 0.00 0.00 -0.16 0.00 0.00 57.90 57.17 3ia3 n TYR 24 Cb 0.73 -0.33 0.00 0.00 -0.31 0.00 0.00 39.34 39.43 3ia3 n TYR 24 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3ia3 n GLY 25 N 0.11 -2.23 0.35 2.72 0.00 -1.25 -2.62 105.19 102.27 3ia3 n GLY 25 Ca 0.13 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.23 3ia3 n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ia3 h ALA 26 N -2.00 0.82 0.07 4.61 0.00 -1.77 -2.74 119.26 118.25 3ia3 h ALA 26 Ca 0.00 0.37 -0.00 0.00 0.00 0.00 0.00 54.91 55.28 3ia3 h ALA 26 Cb 0.00 0.71 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 3ia3 h ALA 26 CO 0.00 -0.44 -0.09 1.49 0.00 0.00 0.00 179.25 180.20 3ia3 h GLU 27 N 0.00 -0.16 -1.04 0.00 4.81 -1.84 -2.79 114.58 113.56 3ia3 h GLU 27 Ca 0.52 0.01 0.30 0.00 -0.13 0.00 0.00 59.36 60.06 3ia3 h GLU 27 Cb 0.89 0.04 -0.13 0.00 0.63 0.00 0.00 28.75 30.18 3ia3 h GLU 27 CO -1.00 -0.11 0.62 0.00 -0.73 0.00 0.00 179.01 177.80 3ia3 h ALA 28 N -1.52 2.02 -0.63 2.92 0.00 -1.24 0.89 119.26 121.71 3ia3 h ALA 28 Ca -0.01 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 3ia3 h ALA 28 Cb 0.15 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 3ia3 h ALA 28 CO -0.02 -0.55 0.39 1.25 0.00 0.00 0.00 179.25 180.31 3ia3 h LEU 29 N 0.40 0.74 -0.89 0.00 6.46 -1.43 0.34 115.31 120.93 3ia3 h LEU 29 Ca 0.69 -0.05 -0.07 0.00 -0.12 0.00 0.00 57.88 58.33 3ia3 h LEU 29 Cb 1.58 -0.19 -0.02 0.00 -0.73 0.00 0.00 40.66 41.29 3ia3 h LEU 29 CO -0.49 0.57 0.06 -0.33 -0.62 0.00 0.00 178.44 177.63 3ia3 h GLU 30 N 0.85 0.88 0.00 1.25 4.39 0.89 -2.14 114.58 120.71 3ia3 h GLU 30 Ca 0.23 -0.22 -0.05 0.00 0.34 0.00 0.00 59.36 59.65 3ia3 h GLU 30 Cb -0.05 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 28.48 3ia3 h GLU 30 CO -0.05 0.84 -0.25 -0.09 -1.16 0.00 0.00 179.01 178.30 3ia3 h ARG 31 N 0.83 0.00 0.00 2.33 2.43 0.90 -2.49 114.38 118.38 3ia3 h ARG 31 Ca 0.17 0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.25 3ia3 h ARG 31 Cb 0.41 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 3ia3 h ARG 31 CO 0.01 0.25 -0.45 1.98 -1.51 0.00 0.00 179.97 180.25 3ia3 h MET 32 N 0.00 0.00 -0.00 0.20 4.05 0.23 -2.47 114.93 116.94 3ia3 h MET 32 Ca -0.00 0.00 -0.17 0.00 -0.28 0.00 0.00 59.70 59.25 3ia3 h MET 32 Cb 0.55 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.32 3ia3 h MET 32 CO 0.03 0.39 -0.79 0.74 0.23 0.00 0.00 176.91 177.50 3ia3 h PHE 33 N 0.00 0.02 0.00 1.39 0.04 -0.97 -2.07 116.94 115.34 3ia3 h PHE 33 Ca -0.01 -0.01 -0.03 0.00 2.80 0.00 0.00 57.97 60.72 3ia3 h PHE 33 Cb 1.31 -0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.46 3ia3 h PHE 33 CO 0.00 0.80 -0.20 -0.07 -0.60 0.00 0.00 178.31 178.24 3ia3 h LEU 34 N 0.01 0.00 -1.62 1.54 3.38 -1.52 -2.89 115.31 114.22 3ia3 h LEU 34 Ca -0.01 -0.79 -0.01 0.00 0.09 0.00 0.00 57.88 57.16 3ia3 h LEU 34 Cb 1.40 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.14 3ia3 h LEU 34 CO 0.10 1.01 0.11 0.28 0.09 0.00 0.00 178.44 180.03 3ia3 h SER 35 N -1.00 0.32 -2.36 -0.43 0.02 -1.55 -3.30 113.55 105.25 3ia3 h SER 35 Ca -0.05 -0.02 -0.59 0.00 -0.84 0.00 0.00 61.79 60.29 3ia3 h SER 35 Cb 0.91 -0.08 -0.40 0.00 0.14 0.00 0.00 62.40 62.98 3ia3 h SER 35 CO -0.03 0.29 -0.89 0.49 -1.14 0.00 0.00 176.83 175.56 3ia3 n PHE 36 N -4.43 0.68 -0.02 3.45 3.72 -0.78 -4.97 117.46 115.11 3ia3 n PHE 36 Ca 0.01 -3.69 0.23 0.00 -0.05 0.00 0.00 57.45 53.95 3ia3 n PHE 36 Cb 0.12 -0.20 0.64 0.00 -0.94 0.00 0.00 39.48 39.10 3ia3 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 3ia3 h PRO 37 N 4.88 0.00 0.00 -1.08 0.11 -1.59 0.13 132.00 134.44 3ia3 h PRO 37 Ca 0.18 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.24 3ia3 h PRO 37 Cb 0.83 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.94 3ia3 h PRO 37 CO 0.53 0.00 -0.23 1.79 -0.21 0.00 0.00 178.00 179.88 3ia3 h THR 38 N 0.00 0.60 0.00 -1.15 1.35 -1.91 -2.61 112.91 109.18 3ia3 h THR 38 Ca 0.30 -1.12 0.00 0.00 -0.55 0.00 0.00 66.41 65.05 3ia3 h THR 38 Cb 1.77 1.75 0.00 0.00 -1.73 0.00 0.00 68.15 69.94 3ia3 h THR 38 CO -0.00 0.23 0.00 0.35 -0.25 0.00 0.00 175.52 175.85 3ia3 n THR 39 N -3.43 0.00 -0.02 6.82 -2.24 0.44 -3.30 114.28 112.54 3ia3 n THR 39 Ca -0.00 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.77 3ia3 n THR 39 Cb 0.42 -0.37 -0.05 0.00 -2.10 0.00 0.00 70.33 68.23 3ia3 n THR 39 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 3ia3 n LYS 40 N -0.77 2.17 -0.59 -0.78 4.81 -0.98 -4.59 118.16 117.43 3ia3 n LYS 40 Ca 0.10 -0.02 0.46 0.00 -0.87 0.00 0.00 58.31 57.99 3ia3 n LYS 40 Cb 0.05 -1.17 0.74 0.00 0.02 0.00 0.00 35.03 34.67 3ia3 n LYS 40 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 3ia3 n THR 41 N -2.11 -0.10 0.00 3.15 -1.04 -1.21 -4.25 114.28 108.72 3ia3 n THR 41 Ca -0.08 1.57 0.00 0.00 -2.04 0.00 0.00 64.05 63.50 3ia3 n THR 41 Cb 0.57 -2.60 0.00 0.00 -1.82 0.00 0.00 70.33 66.48 3ia3 n THR 41 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 3ia3 n TYR 42 N -4.19 0.00 -1.86 -1.42 4.02 -1.26 -5.08 117.16 107.36 3ia3 n TYR 42 Ca 0.41 0.00 -0.01 0.00 -0.01 0.00 0.00 57.90 58.29 3ia3 n TYR 42 Cb 1.77 0.00 0.01 0.00 -0.02 0.00 0.00 39.34 41.10 3ia3 n TYR 42 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 176.86 176.19 3ia3 n PHE 43 N 0.00 -0.61 0.32 -0.72 7.35 -1.26 -4.92 117.46 117.62 3ia3 n PHE 43 Ca 0.00 0.22 0.04 0.00 -0.76 0.00 0.00 57.45 56.95 3ia3 n PHE 43 Cb 0.00 -2.41 0.17 0.00 0.35 0.00 0.00 39.48 37.60 3ia3 n PHE 43 CO 0.00 0.00 0.00 -0.35 -0.76 0.00 0.00 176.76 175.65 3ia3 n PRO 44 N -1.47 0.08 -2.10 -7.13 -0.04 -1.26 -4.83 135.00 118.25 3ia3 n PRO 44 Ca -0.01 0.25 -0.28 0.00 -0.04 0.00 0.00 63.50 63.42 3ia3 n PRO 44 Cb 0.51 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.52 3ia3 n PRO 44 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 3ia3 s HIS 45 N -2.66 3.22 0.00 0.54 3.76 -1.26 -4.32 115.29 114.56 3ia3 s HIS 45 Ca 0.06 0.81 0.00 0.00 -0.15 0.00 0.00 55.06 55.78 3ia3 s HIS 45 Cb 0.05 -3.02 0.00 0.00 1.11 0.00 0.00 32.58 30.72 3ia3 s HIS 45 CO 0.11 -1.15 0.00 1.19 -0.85 0.00 0.00 174.74 174.05 3ia3 n PHE 46 N -2.89 0.00 -4.07 1.40 3.72 -1.26 -3.81 117.46 110.55 3ia3 n PHE 46 Ca 0.06 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 57.03 3ia3 n PHE 46 Cb 0.58 -1.64 0.01 0.00 -0.94 0.00 0.00 39.48 37.49 3ia3 n PHE 46 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 3ia3 n ASP 47 N -0.32 -3.47 -0.08 4.37 2.03 -1.26 -4.49 116.55 113.33 3ia3 n ASP 47 Ca 0.00 -1.21 -0.07 0.00 0.52 0.00 0.00 54.79 54.04 3ia3 n ASP 47 Cb 0.26 -1.45 -0.00 0.00 -0.72 0.00 0.00 41.12 39.21 3ia3 n ASP 47 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 3ia3 h LEU 48 N -2.16 -0.15 -1.12 -2.67 3.38 -1.82 -2.73 115.31 108.04 3ia3 h LEU 48 Ca -0.66 0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.39 3ia3 h LEU 48 Cb 1.29 0.13 0.00 0.00 0.09 0.00 0.00 40.66 42.17 3ia3 h LEU 48 CO 0.49 -0.04 0.36 0.77 0.09 0.00 0.00 178.44 180.11 3ia3 h SER 49 N 0.07 0.00 -0.44 -0.43 4.64 -1.94 0.89 113.55 116.33 3ia3 h SER 49 Ca 0.14 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.46 3ia3 h SER 49 Cb 0.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.28 3ia3 h SER 49 CO -0.25 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.12 3ia3 n HIS 50 N -2.30 0.59 0.00 4.77 8.25 -1.03 -5.06 115.22 120.44 3ia3 n HIS 50 Ca -0.01 -0.43 0.00 0.00 -0.26 0.00 0.00 57.72 57.02 3ia3 n HIS 50 Cb 0.39 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.49 3ia3 n HIS 50 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3ia3 n GLY 51 N 0.99 3.92 0.51 -1.41 0.00 0.31 -4.86 105.19 104.65 3ia3 n GLY 51 Ca 0.16 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.68 3ia3 n GLY 51 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3ia3 n SER 52 N 0.00 0.68 0.30 1.61 3.41 -1.26 -4.16 113.62 114.21 3ia3 n SER 52 Ca 0.00 -1.31 -0.12 0.00 -0.26 0.00 0.00 58.87 57.18 3ia3 n SER 52 Cb 0.00 -0.33 -0.06 0.00 -0.26 0.00 0.00 64.21 63.56 3ia3 n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3ia3 h ALA 53 N 1.66 -0.90 -0.52 7.33 0.00 -1.90 -1.32 119.26 123.61 3ia3 h ALA 53 Ca 0.00 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.70 3ia3 h ALA 53 Cb 0.33 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3ia3 h ALA 53 CO 0.00 -0.84 0.16 1.96 0.00 0.00 0.00 179.25 180.53 3ia3 h GLN 54 N -1.07 0.77 0.00 0.00 4.20 -1.80 -2.26 115.11 114.95 3ia3 h GLN 54 Ca -0.08 -0.13 -0.20 0.00 0.06 0.00 0.00 58.65 58.29 3ia3 h GLN 54 Cb 0.61 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.26 3ia3 h GLN 54 CO 0.13 0.66 -0.89 -0.24 -0.67 0.00 0.00 178.83 177.83 3ia3 h VAL 55 N 0.75 1.48 -0.23 -0.54 3.04 -1.79 -2.10 116.25 116.86 3ia3 h VAL 55 Ca 0.17 -2.58 -0.16 0.00 -1.01 0.00 0.00 66.70 63.12 3ia3 h VAL 55 Cb 0.22 2.45 -0.01 0.00 -2.01 0.00 0.00 31.29 31.95 3ia3 h VAL 55 CO -0.01 0.76 -0.50 0.11 -1.01 0.00 0.00 177.57 176.92 3ia3 h LYS 56 N 0.13 0.64 -0.12 4.17 1.57 -1.01 -2.57 116.57 119.38 3ia3 h LYS 56 Ca -0.05 -0.38 -0.01 0.00 -1.87 0.00 0.00 60.65 58.35 3ia3 h LYS 56 Cb 1.52 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.85 3ia3 h LYS 56 CO 0.14 0.99 0.05 0.78 -0.57 0.00 0.00 179.45 180.83 3ia3 h GLY 57 N 0.99 0.19 0.28 3.86 0.00 -1.41 -2.35 103.07 104.62 3ia3 h GLY 57 Ca 0.02 -0.11 0.22 0.00 0.00 0.00 0.00 47.33 47.46 3ia3 h GLY 57 CO 0.10 0.10 0.61 0.84 0.00 0.00 0.00 176.54 178.19 3ia3 h HIS 58 N 0.04 0.39 -0.17 5.60 -0.00 -1.26 0.23 115.15 119.97 3ia3 h HIS 58 Ca 0.04 0.01 0.04 0.00 -0.00 0.00 0.00 60.37 60.46 3ia3 h HIS 58 Cb 0.17 -0.12 -0.04 0.00 -0.00 0.00 0.00 27.41 27.43 3ia3 h HIS 58 CO -0.01 0.10 -0.06 0.78 -0.00 0.00 0.00 177.93 178.73 3ia3 h GLY 59 N 0.29 0.10 0.72 5.26 0.00 -1.01 0.07 103.07 108.51 3ia3 h GLY 59 Ca 0.46 0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.88 3ia3 h GLY 59 CO -0.14 -0.08 -0.16 0.50 0.00 0.00 0.00 176.54 176.66 3ia3 h LYS 60 N -0.03 -0.31 -1.12 4.80 1.79 -0.45 -1.44 116.57 119.81 3ia3 h LYS 60 Ca 0.09 0.02 0.31 0.00 -2.18 0.00 0.00 60.65 58.89 3ia3 h LYS 60 Cb 0.16 0.07 -0.07 0.00 -1.58 0.00 0.00 32.23 30.81 3ia3 h LYS 60 CO -0.19 -0.21 0.76 0.87 -1.08 0.00 0.00 179.45 179.61 3ia3 h LYS 61 N -0.32 0.18 -0.00 3.15 1.57 -0.70 0.23 116.57 120.68 3ia3 h LYS 61 Ca 0.02 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.76 3ia3 h LYS 61 Cb 0.34 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.61 3ia3 h LYS 61 CO -0.09 0.12 -0.11 0.28 -0.57 0.00 0.00 179.45 179.08 3ia3 h VAL 62 N 0.19 1.59 0.00 0.50 2.07 -0.05 -2.02 116.25 118.53 3ia3 h VAL 62 Ca 0.59 -1.89 -0.06 0.00 0.82 0.00 0.00 66.70 66.17 3ia3 h VAL 62 Cb 1.92 2.83 -0.01 0.00 -1.52 0.00 0.00 31.29 34.51 3ia3 h VAL 62 CO -0.17 0.50 -0.28 0.00 0.02 0.00 0.00 177.57 177.65 3ia3 h ALA 63 N 0.24 1.38 0.06 1.67 0.00 -0.16 -0.06 119.26 122.39 3ia3 h ALA 63 Ca -0.01 -0.25 -0.17 0.00 0.00 0.00 0.00 54.91 54.47 3ia3 h ALA 63 Cb 0.88 -0.04 0.02 0.00 0.00 0.00 0.00 17.79 18.64 3ia3 h ALA 63 CO 0.02 0.35 -0.71 -0.44 0.00 0.00 0.00 179.25 178.47 3ia3 h ASP 64 N 0.00 0.51 -0.70 0.00 3.32 -0.70 -2.15 116.42 116.69 3ia3 h ASP 64 Ca -0.00 -0.84 0.10 0.00 0.02 0.00 0.00 57.03 56.30 3ia3 h ASP 64 Cb 0.55 -0.16 -0.07 0.00 0.22 0.00 0.00 39.33 39.86 3ia3 h ASP 64 CO 0.04 1.30 0.34 0.00 -1.72 0.00 0.00 179.24 179.19 3ia3 h ALA 65 N 0.22 0.97 -0.20 3.45 0.00 -0.85 -1.44 119.26 121.40 3ia3 h ALA 65 Ca -0.11 0.06 -0.16 0.00 0.00 0.00 0.00 54.91 54.71 3ia3 h ALA 65 Cb 1.47 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.24 3ia3 h ALA 65 CO 0.14 -0.08 -0.49 -0.07 0.00 0.00 0.00 179.25 178.74 3ia3 h LEU 66 N 0.56 0.78 -0.59 0.00 3.38 -1.08 -0.23 115.31 118.14 3ia3 h LEU 66 Ca 0.35 -0.57 0.11 0.00 0.09 0.00 0.00 57.88 57.87 3ia3 h LEU 66 Cb 0.40 -0.23 -0.09 0.00 0.09 0.00 0.00 40.66 40.84 3ia3 h LEU 66 CO -0.29 1.21 0.11 0.74 0.09 0.00 0.00 178.44 180.31 3ia3 h THR 67 N 0.40 0.64 0.09 0.22 2.02 -0.76 0.27 112.91 115.79 3ia3 h THR 67 Ca -0.00 -0.08 -0.00 0.00 0.77 0.00 0.00 66.41 67.09 3ia3 h THR 67 Cb 1.11 0.37 0.00 0.00 -1.74 0.00 0.00 68.15 67.89 3ia3 h THR 67 CO 0.11 0.04 -0.04 -1.13 0.37 0.00 0.00 175.52 174.87 3ia3 h ASN 68 N 0.24 -0.10 -0.50 4.18 -0.73 -1.28 -2.15 115.58 115.24 3ia3 h ASN 68 Ca 0.31 -0.48 0.14 0.00 1.87 0.00 0.00 56.30 58.14 3ia3 h ASN 68 Cb 0.46 0.03 -0.02 0.00 0.27 0.00 0.00 38.32 39.05 3ia3 h ASN 68 CO -0.40 0.50 0.36 0.00 -0.37 0.00 0.00 177.43 177.52 3ia3 h ALA 69 N -0.05 2.45 0.00 1.57 0.00 -0.75 -1.54 119.26 120.94 3ia3 h ALA 69 Ca -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3ia3 h ALA 69 Cb 0.58 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.40 3ia3 h ALA 69 CO 0.02 -0.59 -0.00 0.28 0.00 0.00 0.00 179.25 178.95 3ia3 h VAL 70 N 0.02 1.69 0.00 0.00 2.07 -0.51 -2.81 116.25 116.71 3ia3 h VAL 70 Ca 0.24 -2.04 0.00 0.00 0.82 0.00 0.00 66.70 65.72 3ia3 h VAL 70 Cb 0.93 3.08 0.00 0.00 -1.52 0.00 0.00 31.29 33.78 3ia3 h VAL 70 CO -0.01 0.53 0.04 0.00 0.02 0.00 0.00 177.57 178.15 3ia3 n ALA 71 N -2.54 0.98 -1.64 1.67 0.00 -0.80 -1.49 120.51 116.69 3ia3 n ALA 71 Ca -0.10 0.17 0.06 0.00 0.00 0.00 0.00 53.44 53.58 3ia3 n ALA 71 Cb 0.42 -1.22 0.18 0.00 0.00 0.00 0.00 19.45 18.83 3ia3 n ALA 71 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3ia3 n HIS 72 N -2.16 0.00 -0.31 0.00 -0.00 -0.65 -4.80 115.22 107.31 3ia3 n HIS 72 Ca -0.01 -1.31 0.08 0.00 -0.00 0.00 0.00 57.72 56.47 3ia3 n HIS 72 Cb 0.07 -0.22 0.24 0.00 -0.00 0.00 0.00 29.99 30.07 3ia3 n HIS 72 CO 0.00 0.00 0.00 -0.39 -0.00 0.00 0.00 176.34 175.95 3ia3 h VAL 73 N 1.60 0.73 0.89 1.59 -1.51 -0.99 0.13 116.25 118.69 3ia3 h VAL 73 Ca -0.02 -0.23 -0.04 0.00 -1.23 0.00 0.00 66.70 65.18 3ia3 h VAL 73 Cb 1.10 0.01 0.01 0.00 -2.13 0.00 0.00 31.29 30.28 3ia3 h VAL 73 CO 0.01 0.12 -0.43 0.44 -1.23 0.00 0.00 177.57 176.48 3ia3 h ASP 74 N 0.66 -1.01 0.95 4.19 3.32 -1.87 -3.30 116.42 119.36 3ia3 h ASP 74 Ca 0.48 0.03 -0.09 0.00 0.02 0.00 0.00 57.03 57.47 3ia3 h ASP 74 Cb 0.69 0.26 -0.02 0.00 0.22 0.00 0.00 39.33 40.48 3ia3 h ASP 74 CO -0.36 -0.67 -1.11 -2.24 -1.72 0.00 0.00 179.24 173.14 3ia3 h ASP 75 N -1.29 0.00 -2.15 6.45 2.03 -1.90 -3.40 116.42 116.16 3ia3 h ASP 75 Ca -0.12 0.00 -0.59 0.00 -0.73 0.00 0.00 57.03 55.59 3ia3 h ASP 75 Cb 0.92 0.00 -0.41 0.00 -0.83 0.00 0.00 39.33 39.00 3ia3 h ASP 75 CO 0.20 0.33 -0.74 0.23 -1.03 0.00 0.00 179.24 178.23 3ia3 n MET 76 N -2.85 2.13 0.21 4.15 2.81 0.44 -4.93 117.12 119.09 3ia3 n MET 76 Ca -0.04 -4.31 0.15 0.00 -1.81 0.00 0.00 57.70 51.68 3ia3 n MET 76 Cb 0.71 -2.00 0.74 0.00 -0.71 0.00 0.00 33.22 31.96 3ia3 n MET 76 CO 0.00 0.00 0.00 -1.00 1.51 0.00 0.00 175.97 176.48 3ia3 h PRO 77 N 3.96 0.00 -0.01 0.03 0.13 -1.70 -2.06 132.00 132.35 3ia3 h PRO 77 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3ia3 h PRO 77 Cb 0.71 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.84 3ia3 h PRO 77 CO 0.74 0.00 -0.72 0.09 -0.23 0.00 0.00 178.00 177.88 3ia3 n ASN 78 N -2.56 1.28 -0.16 1.44 3.02 -1.26 -4.58 115.26 112.44 3ia3 n ASN 78 Ca -0.01 -1.07 0.02 0.00 -0.03 0.00 0.00 54.58 53.48 3ia3 n ASN 78 Cb 0.12 0.68 0.05 0.00 -0.61 0.00 0.00 39.78 40.01 3ia3 n ASN 78 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3ia3 n ALA 79 N -0.95 0.06 0.06 5.41 0.00 -0.78 0.96 120.51 125.27 3ia3 n ALA 79 Ca 0.07 0.47 -0.22 0.00 0.00 0.00 0.00 53.44 53.76 3ia3 n ALA 79 Cb 0.38 -0.26 -0.15 0.00 0.00 0.00 0.00 19.45 19.42 3ia3 n ALA 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 3ia3 h LEU 80 N 0.00 0.54 -0.46 0.00 5.85 -1.83 -3.13 115.31 116.28 3ia3 h LEU 80 Ca 0.19 -0.91 0.08 0.00 0.84 0.00 0.00 57.88 58.08 3ia3 h LEU 80 Cb 0.30 -0.18 -0.07 0.00 0.37 0.00 0.00 40.66 41.09 3ia3 h LEU 80 CO -0.45 1.58 0.07 -1.28 -0.34 0.00 0.00 178.44 178.02 3ia3 h SER 81 N -0.19 -0.04 -0.75 1.25 0.87 0.40 -0.43 113.55 114.67 3ia3 h SER 81 Ca -0.24 0.09 0.08 0.00 -1.23 0.00 0.00 61.79 60.48 3ia3 h SER 81 Cb 1.84 0.13 -0.06 0.00 -0.44 0.00 0.00 62.40 63.87 3ia3 h SER 81 CO 0.15 0.01 0.42 0.00 -0.53 0.00 0.00 176.83 176.89 3ia3 h ALA 82 N 1.37 1.03 0.42 6.23 0.00 0.41 -1.91 119.26 126.82 3ia3 h ALA 82 Ca 0.23 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 3ia3 h ALA 82 Cb 0.31 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.97 3ia3 h ALA 82 CO -0.32 0.08 -0.20 1.25 0.00 0.00 0.00 179.25 180.06 3ia3 h LEU 83 N 0.74 -0.48 -0.75 0.00 5.85 -1.13 -2.26 115.31 117.27 3ia3 h LEU 83 Ca 0.35 -0.00 0.15 0.00 0.84 0.00 0.00 57.88 59.22 3ia3 h LEU 83 Cb 0.27 0.12 -0.14 0.00 0.37 0.00 0.00 40.66 41.28 3ia3 h LEU 83 CO -0.22 -0.32 -0.21 -1.28 -0.34 0.00 0.00 178.44 176.07 3ia3 h SER 84 N -0.60 -0.78 -0.94 1.25 0.87 -0.76 0.12 113.55 112.72 3ia3 h SER 84 Ca -0.06 0.23 0.12 0.00 -1.23 0.00 0.00 61.79 60.85 3ia3 h SER 84 Cb 0.45 0.49 -0.07 0.00 -0.44 0.00 0.00 62.40 62.83 3ia3 h SER 84 CO 0.10 -0.26 0.60 0.44 -0.53 0.00 0.00 176.83 177.18 3ia3 h ASP 85 N -0.02 0.81 -0.27 6.23 3.45 -0.99 0.12 116.42 125.75 3ia3 h ASP 85 Ca 0.35 0.04 -0.02 0.00 0.43 0.00 0.00 57.03 57.83 3ia3 h ASP 85 Cb 0.56 -0.13 -0.01 0.00 -0.56 0.00 0.00 39.33 39.19 3ia3 h ASP 85 CO -0.78 0.44 0.08 0.25 -1.57 0.00 0.00 179.24 177.65 3ia3 h LEU 86 N 0.88 0.41 0.21 1.55 5.85 -0.22 -0.96 115.31 123.03 3ia3 h LEU 86 Ca 0.46 -0.22 -0.01 0.00 0.84 0.00 0.00 57.88 58.95 3ia3 h LEU 86 Cb 0.53 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.45 3ia3 h LEU 86 CO -0.22 0.52 -0.10 0.45 -0.34 0.00 0.00 178.44 178.74 3ia3 h HIS 87 N 0.27 -0.27 -0.55 1.25 3.86 -0.61 0.87 115.15 119.97 3ia3 h HIS 87 Ca 0.09 -0.01 -0.09 0.00 -1.16 0.00 0.00 60.37 59.20 3ia3 h HIS 87 Cb 0.26 0.09 -0.02 0.00 1.06 0.00 0.00 27.41 28.80 3ia3 h HIS 87 CO 0.01 -0.09 -0.01 0.00 0.86 0.00 0.00 177.93 178.70 3ia3 h ALA 88 N 0.38 0.95 0.05 2.45 0.00 -0.98 -0.03 119.26 122.07 3ia3 h ALA 88 Ca -0.03 -0.30 -0.36 0.00 0.00 0.00 0.00 54.91 54.23 3ia3 h ALA 88 Cb 0.30 -0.21 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 3ia3 h ALA 88 CO 0.05 0.63 -2.13 0.72 0.00 0.00 0.00 179.25 178.52 3ia3 n HIS 89 N -4.19 0.68 0.01 0.00 8.25 -0.37 -4.17 115.22 115.43 3ia3 n HIS 89 Ca 0.03 0.17 0.04 0.00 -0.26 0.00 0.00 57.72 57.70 3ia3 n HIS 89 Cb 0.33 -1.10 -0.06 0.00 1.12 0.00 0.00 29.99 30.29 3ia3 n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3ia3 n LYS 90 N -3.22 0.39 -0.11 -0.41 5.02 0.19 -4.53 118.16 115.48 3ia3 n LYS 90 Ca -0.33 -0.06 0.09 0.00 -2.02 0.00 0.00 58.31 55.99 3ia3 n LYS 90 Cb 1.05 -1.16 0.14 0.00 -0.02 0.00 0.00 35.03 35.05 3ia3 n LYS 90 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 3ia3 n LEU 91 N -1.73 2.91 -3.98 -0.35 4.77 -0.56 -5.00 117.00 113.06 3ia3 n LEU 91 Ca -0.01 -1.40 -0.36 0.00 -0.03 0.00 0.00 56.01 54.22 3ia3 n LEU 91 Cb 0.19 -0.15 -0.00 0.00 -2.33 0.00 0.00 43.42 41.12 3ia3 n LEU 91 CO 0.15 0.61 -0.21 0.54 -1.33 0.00 0.00 177.39 177.16 3ia3 n ARG 92 N 1.07 -1.27 -4.04 3.23 1.74 -0.46 -4.93 116.66 112.00 3ia3 n ARG 92 Ca 0.14 0.25 -0.32 0.00 -0.77 0.00 0.00 57.85 57.16 3ia3 n ARG 92 Cb 0.49 -3.56 -0.15 0.00 -1.02 0.00 0.00 32.46 28.21 3ia3 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3ia3 s VAL 93 N -3.74 2.05 -0.38 1.55 1.01 -0.15 -5.00 120.40 115.74 3ia3 s VAL 93 Ca 0.30 -1.65 -0.40 0.00 0.00 0.00 0.00 61.98 60.24 3ia3 s VAL 93 Cb -0.14 -2.23 -0.15 0.00 0.00 0.00 0.00 36.38 33.85 3ia3 s VAL 93 CO 0.93 -0.12 2.00 -0.67 0.00 0.00 0.00 175.10 177.24 3ia3 n ASP 94 N 4.46 1.77 0.11 3.32 -0.08 -1.26 -3.71 116.55 121.17 3ia3 n ASP 94 Ca -0.11 0.74 0.03 0.00 -1.51 0.00 0.00 54.79 53.94 3ia3 n ASP 94 Cb 0.42 -1.10 0.17 0.00 2.34 0.00 0.00 41.12 42.96 3ia3 n ASP 94 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 3ia3 n PRO 95 N 6.88 0.05 -0.08 -0.67 -0.02 -1.26 0.15 135.00 140.05 3ia3 n PRO 95 Ca 0.40 0.44 -0.13 0.00 -2.02 0.00 0.00 63.50 62.18 3ia3 n PRO 95 Cb 0.11 -2.04 -0.05 0.00 -0.02 0.00 0.00 33.50 31.49 3ia3 n PRO 95 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 3ia3 h VAL 96 N 0.00 1.32 -0.43 -1.45 2.07 -2.00 -2.09 116.25 113.68 3ia3 h VAL 96 Ca 0.00 -1.45 -0.06 0.00 0.82 0.00 0.00 66.70 66.01 3ia3 h VAL 96 Cb 0.78 1.72 -0.02 0.00 -1.52 0.00 0.00 31.29 32.26 3ia3 h VAL 96 CO 0.00 0.45 0.04 0.78 0.02 0.00 0.00 177.57 178.86 3ia3 h ASN 97 N 0.30 0.71 -0.68 0.57 -0.26 0.10 -1.20 115.58 115.11 3ia3 h ASN 97 Ca 0.03 -0.28 0.10 0.00 -0.56 0.00 0.00 56.30 55.59 3ia3 h ASN 97 Cb 0.84 -0.19 -0.07 0.00 -1.06 0.00 0.00 38.32 37.84 3ia3 h ASN 97 CO 0.07 0.81 0.31 0.15 -1.06 0.00 0.00 177.43 177.71 3ia3 h PHE 98 N 0.58 0.54 0.47 1.19 3.04 -1.43 0.65 116.94 121.98 3ia3 h PHE 98 Ca 0.13 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.08 3ia3 h PHE 98 Cb 0.42 -0.14 0.00 0.00 2.56 0.00 0.00 35.95 38.80 3ia3 h PHE 98 CO 0.03 0.17 -0.23 -0.22 -2.02 0.00 0.00 178.31 176.04 3ia3 h LYS 99 N 0.52 -0.61 -0.61 1.11 3.64 -0.97 -3.17 116.57 116.49 3ia3 h LYS 99 Ca 0.34 0.04 0.12 0.00 -1.27 0.00 0.00 60.65 59.89 3ia3 h LYS 99 Cb 0.40 0.14 -0.12 0.00 -0.41 0.00 0.00 32.23 32.24 3ia3 h LYS 99 CO -0.29 -0.41 -0.18 -0.07 -2.27 0.00 0.00 179.45 176.23 3ia3 h LEU 100 N -0.75 -0.65 -1.80 5.20 3.38 -1.04 -0.21 115.31 119.44 3ia3 h LEU 100 Ca -0.06 0.19 0.20 0.00 0.09 0.00 0.00 57.88 58.29 3ia3 h LEU 100 Cb 0.48 0.41 -0.04 0.00 0.09 0.00 0.00 40.66 41.60 3ia3 h LEU 100 CO 0.11 -0.22 0.53 0.25 0.09 0.00 0.00 178.44 179.20 3ia3 h LEU 101 N -0.03 0.17 -0.47 1.67 5.85 -0.93 0.88 115.31 122.46 3ia3 h LEU 101 Ca 0.29 0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.87 3ia3 h LEU 101 Cb 0.47 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.46 3ia3 h LEU 101 CO -0.64 0.08 -0.73 0.77 -0.34 0.00 0.00 178.44 177.58 3ia3 h SER 102 N 0.18 0.00 0.54 1.25 4.64 -1.02 -0.79 113.55 118.34 3ia3 h SER 102 Ca 0.38 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.67 3ia3 h SER 102 Cb 1.22 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.32 3ia3 h SER 102 CO -0.07 0.73 -0.26 -0.74 -0.87 0.00 0.00 176.83 175.62 3ia3 h HIS 103 N 0.00 -0.67 -0.79 4.77 -0.00 0.11 -1.42 115.15 117.15 3ia3 h HIS 103 Ca -0.01 -0.02 0.06 0.00 -0.00 0.00 0.00 60.37 60.41 3ia3 h HIS 103 Cb 1.33 0.22 -0.05 0.00 -0.00 0.00 0.00 27.41 28.91 3ia3 h HIS 103 CO 0.00 -0.36 0.52 0.00 -0.00 0.00 0.00 177.93 178.09 3ia3 h LEU 105 N 0.86 0.73 0.59 0.00 7.12 -0.86 1.69 115.31 125.45 3ia3 h LEU 105 Ca 0.34 0.03 -0.03 0.00 0.13 0.00 0.00 57.88 58.35 3ia3 h LEU 105 Cb 0.23 -0.12 0.01 0.00 -0.53 0.00 0.00 40.66 40.25 3ia3 h LEU 105 CO -0.12 0.46 -0.28 -0.07 -0.13 0.00 0.00 178.44 178.29 3ia3 h LEU 106 N 0.86 -0.67 -1.11 2.25 3.38 0.52 -0.32 115.31 120.21 3ia3 h LEU 106 Ca 0.36 -0.03 0.14 0.00 0.09 0.00 0.00 57.88 58.44 3ia3 h LEU 106 Cb 0.22 0.17 -0.08 0.00 0.09 0.00 0.00 40.66 41.06 3ia3 h LEU 106 CO -0.19 -0.36 0.61 0.58 0.09 0.00 0.00 178.44 179.17 3ia3 h VAL 107 N -0.97 0.85 -0.35 1.22 2.07 -0.07 0.18 116.25 119.17 3ia3 h VAL 107 Ca -0.08 -0.29 -0.05 0.00 0.82 0.00 0.00 66.70 67.09 3ia3 h VAL 107 Cb 0.66 -0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.34 3ia3 h VAL 107 CO 0.13 0.15 -0.01 0.74 0.02 0.00 0.00 177.57 178.61 3ia3 h THR 108 N 0.85 1.21 -0.12 2.57 2.02 0.28 -1.75 112.91 117.97 3ia3 h THR 108 Ca 0.50 -0.83 -0.15 0.00 0.77 0.00 0.00 66.41 66.70 3ia3 h THR 108 Cb 0.65 0.95 -0.01 0.00 -1.74 0.00 0.00 68.15 68.00 3ia3 h THR 108 CO -0.26 0.28 -0.56 -0.07 0.37 0.00 0.00 175.52 175.28 3ia3 h LEU 109 N 0.53 0.40 -0.78 2.58 3.38 0.11 -2.75 115.31 118.78 3ia3 h LEU 109 Ca 0.11 -0.22 0.04 0.00 0.09 0.00 0.00 57.88 57.91 3ia3 h LEU 109 Cb 0.35 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 40.93 3ia3 h LEU 109 CO 0.01 0.88 0.49 0.00 0.09 0.00 0.00 178.44 179.91 3ia3 h ALA 110 N 1.12 1.04 -0.76 1.53 0.00 -0.29 0.12 119.26 122.03 3ia3 h ALA 110 Ca 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 3ia3 h ALA 110 Cb 1.07 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 3ia3 h ALA 110 CO 0.09 0.26 0.30 0.00 0.00 0.00 0.00 179.25 179.91 3ia3 h ALA 111 N 1.35 0.98 0.00 0.00 0.00 -1.12 -3.22 119.26 117.25 3ia3 h ALA 111 Ca 0.33 -0.19 -0.25 0.00 0.00 0.00 0.00 54.91 54.80 3ia3 h ALA 111 Cb 0.08 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.53 3ia3 h ALA 111 CO -0.14 0.61 -1.32 0.45 0.00 0.00 0.00 179.25 178.85 3ia3 h HIS 112 N 1.09 0.00 -3.04 0.00 -0.00 -1.21 -3.39 115.15 108.60 3ia3 h HIS 112 Ca 0.25 0.00 -0.63 0.00 -0.00 0.00 0.00 60.37 59.99 3ia3 h HIS 112 Cb 0.21 0.00 -0.41 0.00 -0.00 0.00 0.00 27.41 27.22 3ia3 h HIS 112 CO 0.02 0.99 -0.48 1.28 -0.00 0.00 0.00 177.93 179.74 3ia3 n LEU 113 N -3.21 3.34 -0.06 2.43 4.77 0.38 -4.98 117.00 119.67 3ia3 n LEU 113 Ca -0.08 -5.22 -0.10 0.00 -0.03 0.00 0.00 56.01 50.58 3ia3 n LEU 113 Cb 0.99 -0.81 -0.07 0.00 -2.33 0.00 0.00 43.42 41.19 3ia3 n LEU 113 CO 0.46 1.75 0.50 1.55 -1.33 0.00 0.00 177.39 180.32 3ia3 h PRO 114 N 5.37 -0.32 0.00 3.23 0.13 -1.76 -2.16 132.00 136.49 3ia3 h PRO 114 Ca 0.16 0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 65.23 3ia3 h PRO 114 Cb 0.75 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.94 3ia3 h PRO 114 CO 0.76 -0.21 -1.55 0.00 -0.23 0.00 0.00 178.00 176.76 3ia3 n ALA 115 N -2.93 2.37 0.08 -0.56 0.00 -1.26 -4.22 120.51 114.01 3ia3 n ALA 115 Ca -0.03 -0.50 -0.05 0.00 0.00 0.00 0.00 53.44 52.85 3ia3 n ALA 115 Cb 0.25 -0.87 -0.03 0.00 0.00 0.00 0.00 19.45 18.80 3ia3 n ALA 115 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3ia3 h GLU 116 N 0.00 0.00 -3.70 0.00 3.07 -1.98 -3.36 114.58 108.62 3ia3 h GLU 116 Ca -0.09 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.06 3ia3 h GLU 116 Cb 1.26 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 29.13 3ia3 h GLU 116 CO 0.01 0.88 3.14 0.34 -1.40 0.00 0.00 179.01 181.98 3ia3 n PHE 117 N -3.48 3.22 -0.88 4.33 7.35 -0.81 -4.87 117.46 122.30 3ia3 n PHE 117 Ca -0.00 -2.98 -0.32 0.00 -0.76 0.00 0.00 57.45 53.40 3ia3 n PHE 117 Cb 0.84 -2.45 0.15 0.00 0.35 0.00 0.00 39.48 38.36 3ia3 n PHE 117 CO 0.00 0.00 0.00 -0.08 -0.76 0.00 0.00 176.76 175.92 3ia3 s THR 118 N 2.53 2.26 0.43 -2.13 -1.32 -1.26 -4.77 115.64 111.39 3ia3 s THR 118 Ca 0.51 0.09 0.10 0.00 -1.21 0.00 0.00 61.69 61.18 3ia3 s THR 118 Cb 0.14 -2.26 0.28 0.00 -1.51 0.00 0.00 72.50 69.15 3ia3 s THR 118 CO -0.07 -0.11 2.06 -0.65 -2.21 0.00 0.00 174.62 173.64 3ia3 h PRO 119 N -1.53 0.44 0.40 7.08 0.11 -1.95 -0.85 132.00 135.69 3ia3 h PRO 119 Ca -0.44 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.63 3ia3 h PRO 119 Cb 1.27 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3ia3 h PRO 119 CO 0.44 0.29 -0.19 0.00 -0.21 0.00 0.00 178.00 178.33 3ia3 h ALA 120 N 1.77 -0.54 -0.98 -0.75 0.00 -1.99 -1.48 119.26 115.30 3ia3 h ALA 120 Ca 0.15 -0.16 0.13 0.00 0.00 0.00 0.00 54.91 55.04 3ia3 h ALA 120 Cb 0.06 0.21 -0.08 0.00 0.00 0.00 0.00 17.79 17.97 3ia3 h ALA 120 CO -0.04 -0.73 0.62 0.28 0.00 0.00 0.00 179.25 179.38 3ia3 h VAL 121 N -0.68 0.88 -0.74 0.00 2.07 -1.65 0.51 116.25 116.63 3ia3 h VAL 121 Ca -0.05 -0.31 -0.05 0.00 0.82 0.00 0.00 66.70 67.11 3ia3 h VAL 121 Cb 0.49 -0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.13 3ia3 h VAL 121 CO 0.09 0.16 0.26 -0.74 0.02 0.00 0.00 177.57 177.36 3ia3 h HIS 122 N 0.90 1.14 -0.17 1.57 6.17 -0.93 -2.12 115.15 121.71 3ia3 h HIS 122 Ca 0.49 -0.10 -0.02 0.00 0.71 0.00 0.00 60.37 61.45 3ia3 h HIS 122 Cb 0.59 -0.34 -0.01 0.00 2.52 0.00 0.00 27.41 30.17 3ia3 h HIS 122 CO -0.00 0.88 0.02 0.00 0.71 0.00 0.00 177.93 179.54 3ia3 h ALA 123 N 1.20 0.23 -0.13 5.26 0.00 0.11 0.39 119.26 126.31 3ia3 h ALA 123 Ca 0.24 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 55.02 3ia3 h ALA 123 Cb 0.25 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 17.92 3ia3 h ALA 123 CO -0.01 -0.09 -0.27 0.77 0.00 0.00 0.00 179.25 179.64 3ia3 h SER 124 N 0.06 -0.83 -0.46 0.00 0.02 -0.93 0.10 113.55 111.51 3ia3 h SER 124 Ca 0.05 0.13 -0.03 0.00 -0.84 0.00 0.00 61.79 61.11 3ia3 h SER 124 Cb 0.33 0.36 -0.02 0.00 0.14 0.00 0.00 62.40 63.22 3ia3 h SER 124 CO 0.01 -0.31 0.19 -0.07 -1.14 0.00 0.00 176.83 175.50 3ia3 h LEU 125 N -0.34 0.63 -0.61 5.07 3.38 -1.29 -2.30 115.31 119.85 3ia3 h LEU 125 Ca 0.10 -0.16 0.08 0.00 0.09 0.00 0.00 57.88 57.99 3ia3 h LEU 125 Cb 0.49 -0.16 -0.06 0.00 0.09 0.00 0.00 40.66 41.01 3ia3 h LEU 125 CO -0.33 0.62 0.27 -0.78 0.09 0.00 0.00 178.44 178.31 3ia3 h ASP 126 N 0.60 0.33 0.07 -0.43 3.58 0.55 -1.27 116.42 119.85 3ia3 h ASP 126 Ca 0.15 0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.66 3ia3 h ASP 126 Cb 0.18 0.01 -0.00 0.00 1.72 0.00 0.00 39.33 41.24 3ia3 h ASP 126 CO -0.01 0.20 -0.07 0.50 -2.88 0.00 0.00 179.24 176.97 3ia3 h LYS 127 N 0.49 -0.14 -0.86 0.28 1.63 -0.51 -2.49 116.57 114.97 3ia3 h LYS 127 Ca 0.30 0.01 0.31 0.00 -0.85 0.00 0.00 60.65 60.42 3ia3 h LYS 127 Cb 0.31 0.03 -0.16 0.00 -0.60 0.00 0.00 32.23 31.81 3ia3 h LYS 127 CO -0.26 -0.09 0.29 0.34 -3.45 0.00 0.00 179.45 176.28 3ia3 n PHE 128 N -2.73 0.83 0.95 1.91 7.35 -0.89 0.19 117.46 125.06 3ia3 n PHE 128 Ca -0.02 1.03 0.11 0.00 -0.76 0.00 0.00 57.45 57.81 3ia3 n PHE 128 Cb 0.07 -1.32 0.54 0.00 0.35 0.00 0.00 39.48 39.11 3ia3 n PHE 128 CO 0.00 0.00 0.00 1.28 -0.76 0.00 0.00 176.76 177.28 3ia3 n LEU 129 N -5.07 0.00 -0.97 -2.13 4.77 -0.51 -1.85 117.00 111.24 3ia3 n LEU 129 Ca 0.28 0.39 0.10 0.00 -0.03 0.00 0.00 56.01 56.75 3ia3 n LEU 129 Cb 0.94 -0.39 0.26 0.00 -2.33 0.00 0.00 43.42 41.89 3ia3 n LEU 129 CO -0.02 -0.09 0.72 0.00 -1.33 0.00 0.00 177.39 176.67 3ia3 n ALA 130 N -1.39 2.43 -2.90 -1.18 0.00 0.49 -4.37 120.51 113.60 3ia3 n ALA 130 Ca 0.08 -0.90 -0.40 0.00 0.00 0.00 0.00 53.44 52.22 3ia3 n ALA 130 Cb 0.23 -0.96 0.00 0.00 0.00 0.00 0.00 19.45 18.72 3ia3 n ALA 130 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3ia3 n SER 131 N 1.06 6.46 -0.10 0.00 2.88 -0.77 -4.65 113.62 118.49 3ia3 n SER 131 Ca 0.18 -3.54 0.07 0.00 -1.33 0.00 0.00 58.87 54.25 3ia3 n SER 131 Cb 0.47 -1.14 -0.05 0.00 -0.75 0.00 0.00 64.21 62.73 3ia3 n SER 131 CO 0.00 0.00 0.00 0.55 -1.23 0.00 0.00 175.04 174.36 3ia3 n VAL 132 N 0.66 0.00 -4.02 2.46 3.14 -1.26 -4.33 118.33 114.99 3ia3 n VAL 132 Ca 0.34 -0.24 -0.36 0.00 -2.96 0.00 0.00 64.34 61.13 3ia3 n VAL 132 Cb 0.31 1.05 -0.08 0.00 -1.06 0.00 0.00 33.84 34.07 3ia3 n VAL 132 CO 0.00 0.00 0.00 -0.94 -6.46 0.00 0.00 176.83 169.43 3ia3 s SER 133 N -2.11 5.95 0.31 6.55 1.04 -1.26 -4.38 113.70 119.81 3ia3 s SER 133 Ca 0.07 0.30 -0.25 0.00 0.48 0.00 0.00 55.95 56.55 3ia3 s SER 133 Cb 0.11 -1.90 -0.15 0.00 0.10 0.00 0.00 66.02 64.18 3ia3 s SER 133 CO 0.49 0.35 0.57 0.41 0.98 0.00 0.00 173.24 176.04 3ia3 n THR 134 N 2.39 1.74 -5.12 2.02 -1.04 -1.26 -4.97 114.28 108.03 3ia3 n THR 134 Ca -0.19 -0.50 -0.30 0.00 -2.04 0.00 0.00 64.05 61.02 3ia3 n THR 134 Cb 0.54 -0.37 -0.17 0.00 -1.82 0.00 0.00 70.33 68.52 3ia3 n THR 134 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 3ia3 s VAL 135 N -1.24 1.87 0.00 12.58 1.01 -1.26 -5.12 120.40 128.24 3ia3 s VAL 135 Ca 0.62 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.66 3ia3 s VAL 135 Cb -0.75 -1.61 0.00 0.00 0.00 0.00 0.00 36.38 34.03 3ia3 s VAL 135 CO 0.58 0.52 0.10 0.18 0.00 0.00 0.00 175.10 176.48