#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 5.94 0.43 1.96 1.04 -1.26 -4.91 113.70 116.90 3ia3 s SER 3 Ca 0.00 1.68 0.30 0.00 0.48 0.00 0.00 55.95 58.41 3ia3 s SER 3 Cb 0.00 -2.51 1.43 0.00 0.10 0.00 0.00 66.02 65.04 3ia3 s SER 3 CO 0.00 -1.06 1.90 -0.65 0.98 0.00 0.00 173.24 174.41 3ia3 h PRO 4 N 0.23 0.00 0.01 4.02 0.11 -2.05 -0.00 132.00 134.32 3ia3 h PRO 4 Ca -0.46 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 3ia3 h PRO 4 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 3ia3 h PRO 4 CO 0.59 0.00 -0.00 0.00 -0.21 0.00 0.00 178.00 178.37 3ia3 h ALA 5 N 2.08 -0.01 0.00 -0.75 0.00 -1.99 -2.71 119.26 115.88 3ia3 h ALA 5 Ca 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 54.91 54.50 3ia3 h ALA 5 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 3ia3 h ALA 5 CO 0.00 -0.02 0.25 -0.44 0.00 0.00 0.00 179.25 179.04 3ia3 h ASP 6 N -0.97 0.00 0.39 0.00 3.32 -1.52 0.56 116.42 118.20 3ia3 h ASP 6 Ca -0.00 0.00 -0.32 0.00 0.02 0.00 0.00 57.03 56.73 3ia3 h ASP 6 Cb 0.83 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.36 3ia3 h ASP 6 CO 0.00 0.00 -1.65 0.11 -1.72 0.00 0.00 179.24 175.98 3ia3 h LYS 7 N 0.00 0.21 0.01 3.56 1.57 -1.00 -3.11 116.57 117.81 3ia3 h LYS 7 Ca 0.00 -0.36 -0.19 0.00 -1.87 0.00 0.00 60.65 58.22 3ia3 h LYS 7 Cb 0.51 0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.93 3ia3 h LYS 7 CO 0.00 1.04 -0.92 1.79 -0.57 0.00 0.00 179.45 180.79 3ia3 h THR 8 N 0.06 1.64 0.14 -0.16 1.35 -0.65 -2.73 112.91 112.56 3ia3 h THR 8 Ca -0.29 -3.07 -0.01 0.00 -0.55 0.00 0.00 66.41 62.50 3ia3 h THR 8 Cb 2.02 2.67 0.00 0.00 -1.73 0.00 0.00 68.15 71.11 3ia3 h THR 8 CO 0.13 0.88 -0.07 0.78 -0.25 0.00 0.00 175.52 176.99 3ia3 h ASN 9 N 0.01 -0.16 -0.79 5.36 2.35 -1.15 -2.99 115.58 118.21 3ia3 h ASN 9 Ca -0.02 0.01 0.18 0.00 -0.55 0.00 0.00 56.30 55.92 3ia3 h ASN 9 Cb 1.61 0.04 -0.11 0.00 0.05 0.00 0.00 38.32 39.91 3ia3 h ASN 9 CO 0.12 -0.10 0.25 0.58 -1.65 0.00 0.00 177.43 176.63 3ia3 h VAL 10 N -0.22 0.51 -0.97 2.81 2.07 -1.67 0.16 116.25 118.94 3ia3 h VAL 10 Ca -0.02 -0.11 0.22 0.00 0.82 0.00 0.00 66.70 67.61 3ia3 h VAL 10 Cb 0.15 0.16 -0.12 0.00 -1.52 0.00 0.00 31.29 29.96 3ia3 h VAL 10 CO 0.03 0.06 0.55 0.11 0.02 0.00 0.00 177.57 178.34 3ia3 h LYS 11 N 0.32 0.59 0.18 1.57 1.57 -1.49 -1.01 116.57 118.29 3ia3 h LYS 11 Ca 0.46 -0.04 -0.34 0.00 -1.87 0.00 0.00 60.65 58.86 3ia3 h LYS 11 Cb 0.80 -0.13 0.01 0.00 0.08 0.00 0.00 32.23 32.99 3ia3 h LYS 11 CO -0.51 0.39 -1.71 0.00 -0.57 0.00 0.00 179.45 177.05 3ia3 h ALA 12 N 1.69 0.15 -1.01 3.86 0.00 -0.93 -3.23 119.26 119.80 3ia3 h ALA 12 Ca 0.60 -1.13 0.23 0.00 0.00 0.00 0.00 54.91 54.61 3ia3 h ALA 12 Cb 1.06 0.46 -0.10 0.00 0.00 0.00 0.00 17.79 19.20 3ia3 h ALA 12 CO -0.45 0.99 0.63 0.00 0.00 0.00 0.00 179.25 180.42 3ia3 h ALA 13 N 0.09 1.94 0.00 0.00 0.00 0.11 0.56 119.26 121.96 3ia3 h ALA 13 Ca -0.34 0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 3ia3 h ALA 13 Cb 2.06 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 3ia3 h ALA 13 CO 0.16 -0.35 -0.52 2.35 0.00 0.00 0.00 179.25 180.89 3ia3 h TRP 14 N 0.56 0.00 -0.31 0.00 2.91 -1.35 -3.17 115.95 114.59 3ia3 h TRP 14 Ca 0.60 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.60 3ia3 h TRP 14 Cb 1.22 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.86 3ia3 h TRP 14 CO -0.00 0.37 0.15 0.78 -1.03 0.00 0.00 178.44 178.71 3ia3 h GLY 15 N 3.66 0.48 0.06 2.65 0.00 0.11 -1.33 103.07 108.70 3ia3 h GLY 15 Ca -0.02 -0.24 -0.00 0.00 0.00 0.00 0.00 47.33 47.07 3ia3 h GLY 15 CO 0.05 0.23 -0.03 0.50 0.00 0.00 0.00 176.54 177.28 3ia3 h LYS 16 N 0.37 -0.08 0.00 4.80 1.57 -1.54 -3.38 116.57 118.31 3ia3 h LYS 16 Ca 0.11 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.89 3ia3 h LYS 16 Cb 0.12 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.45 3ia3 h LYS 16 CO -0.01 -0.06 0.00 0.28 -0.57 0.00 0.00 179.45 179.09 3ia3 h VAL 17 N -0.13 0.00 -0.65 0.50 2.07 -1.67 -3.36 116.25 113.00 3ia3 h VAL 17 Ca -0.01 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.24 3ia3 h VAL 17 Cb 0.07 1.06 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 3ia3 h VAL 17 CO 0.01 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.21 3ia3 n GLY 18 N -0.17 2.77 0.29 2.17 0.00 -0.50 -4.55 105.19 105.20 3ia3 n GLY 18 Ca 0.01 -0.86 -0.08 0.00 0.00 0.00 0.00 46.02 45.09 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 4.08 0.82 -0.48 4.61 0.00 -1.79 -3.21 119.26 123.29 3ia3 h ALA 19 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 3ia3 h ALA 19 Cb 1.44 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 19.00 3ia3 h ALA 19 CO 0.23 0.54 0.00 0.72 0.00 0.00 0.00 179.25 180.73 3ia3 n HIS 20 N -4.32 0.63 -0.39 0.00 8.25 -1.26 -4.64 115.22 113.49 3ia3 n HIS 20 Ca 0.03 -0.35 0.31 0.00 -0.26 0.00 0.00 57.72 57.45 3ia3 n HIS 20 Cb 0.25 -0.00 0.58 0.00 1.12 0.00 0.00 29.99 31.94 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 4.00 2.47 0.00 -1.41 0.00 -1.81 0.11 119.26 122.62 3ia3 h ALA 21 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3ia3 h ALA 21 Cb 0.93 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.86 3ia3 h ALA 21 CO 0.00 -1.03 0.00 0.41 0.00 0.00 0.00 179.25 178.63 3ia3 n GLY 22 N -1.48 -1.11 0.06 0.00 0.00 -1.26 -2.51 105.19 98.89 3ia3 n GLY 22 Ca 0.33 -0.04 0.12 0.00 0.00 0.00 0.00 46.02 46.42 3ia3 n GLY 22 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3ia3 n GLU 23 N -1.60 0.36 -0.63 1.61 1.02 0.37 -3.02 120.64 118.75 3ia3 n GLU 23 Ca 0.04 0.05 -0.04 0.00 -0.02 0.00 0.00 57.16 57.19 3ia3 n GLU 23 Cb 0.21 -1.67 0.19 0.00 -0.02 0.00 0.00 31.44 30.15 3ia3 n GLU 23 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 3ia3 n TYR 24 N -2.16 1.52 0.00 -0.32 4.01 -1.04 -4.49 117.16 114.68 3ia3 n TYR 24 Ca 0.02 -0.81 0.00 0.00 -0.16 0.00 0.00 57.90 56.95 3ia3 n TYR 24 Cb 0.46 -0.49 0.00 0.00 -0.31 0.00 0.00 39.34 39.00 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 0.01 -2.56 0.32 2.72 0.00 -1.25 -2.34 105.19 102.08 3ia3 n GLY 25 Ca 0.25 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.25 3ia3 n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ia3 n ALA 26 N -1.59 -0.15 0.04 4.61 0.00 -1.25 -2.48 120.51 119.69 3ia3 n ALA 26 Ca 0.00 0.81 -0.06 0.00 0.00 0.00 0.00 53.44 54.19 3ia3 n ALA 26 Cb 0.00 -0.34 -0.04 0.00 0.00 0.00 0.00 19.45 19.07 3ia3 n ALA 26 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3ia3 h GLU 27 N 0.00 -0.27 -1.00 0.00 4.81 -1.84 -2.82 114.58 113.46 3ia3 h GLU 27 Ca 0.27 0.02 0.23 0.00 -0.13 0.00 0.00 59.36 59.75 3ia3 h GLU 27 Cb 0.48 0.06 -0.09 0.00 0.63 0.00 0.00 28.75 29.83 3ia3 h GLU 27 CO -0.82 -0.18 0.64 0.00 -0.73 0.00 0.00 179.01 177.92 3ia3 h ALA 28 N -1.17 2.09 -0.66 2.92 0.00 -1.14 0.52 119.26 121.82 3ia3 h ALA 28 Ca -0.00 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 3ia3 h ALA 28 Cb 0.28 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 3ia3 h ALA 28 CO -0.11 -0.46 0.33 1.25 0.00 0.00 0.00 179.25 180.26 3ia3 h LEU 29 N 0.48 0.85 -0.69 0.00 7.12 -1.40 0.28 115.31 121.95 3ia3 h LEU 29 Ca 0.56 -0.12 -0.06 0.00 0.13 0.00 0.00 57.88 58.39 3ia3 h LEU 29 Cb 1.28 -0.22 -0.03 0.00 -0.53 0.00 0.00 40.66 41.17 3ia3 h LEU 29 CO -0.29 0.73 0.20 -0.33 -0.13 0.00 0.00 178.44 178.62 3ia3 h GLU 30 N 0.91 1.08 0.00 1.25 4.39 0.13 -1.94 114.58 120.39 3ia3 h GLU 30 Ca 0.23 -0.24 -0.04 0.00 0.34 0.00 0.00 59.36 59.65 3ia3 h GLU 30 Cb 0.09 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 28.59 3ia3 h GLU 30 CO -0.03 0.94 -0.18 -0.09 -1.16 0.00 0.00 179.01 178.49 3ia3 h ARG 31 N 1.02 0.00 0.00 2.33 2.43 0.35 -1.63 114.38 118.87 3ia3 h ARG 31 Ca 0.22 0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.30 3ia3 h ARG 31 Cb 0.32 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.86 3ia3 h ARG 31 CO -0.00 0.18 -0.45 1.98 -1.51 0.00 0.00 179.97 180.17 3ia3 h MET 32 N 0.00 0.00 0.00 0.20 4.05 0.24 -2.37 114.93 117.05 3ia3 h MET 32 Ca -0.00 0.00 -0.14 0.00 -0.28 0.00 0.00 59.70 59.28 3ia3 h MET 32 Cb 0.38 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.16 3ia3 h MET 32 CO 0.02 0.45 -0.68 0.74 0.23 0.00 0.00 176.91 177.67 3ia3 h PHE 33 N 0.00 0.00 0.08 1.39 0.04 -0.65 -2.28 116.94 115.52 3ia3 h PHE 33 Ca -0.00 0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.57 3ia3 h PHE 33 Cb 1.31 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.46 3ia3 h PHE 33 CO 0.00 0.68 -0.96 -0.07 -0.60 0.00 0.00 178.31 177.36 3ia3 h LEU 34 N 0.00 0.28 -1.26 1.54 3.38 -1.46 -3.10 115.31 114.69 3ia3 h LEU 34 Ca -0.01 -0.86 -0.07 0.00 0.09 0.00 0.00 57.88 57.03 3ia3 h LEU 34 Cb 1.37 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 42.02 3ia3 h LEU 34 CO 0.09 1.42 -0.35 0.28 0.09 0.00 0.00 178.44 179.98 3ia3 h SER 35 N -0.55 0.00 -2.31 -0.43 0.02 -1.53 -3.34 113.55 105.40 3ia3 h SER 35 Ca -0.21 0.00 -0.58 0.00 -0.84 0.00 0.00 61.79 60.16 3ia3 h SER 35 Cb 1.52 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 63.67 3ia3 h SER 35 CO 0.03 0.35 -0.94 0.49 -1.14 0.00 0.00 176.83 175.62 3ia3 n PHE 36 N -3.85 0.20 -0.27 3.45 3.72 -0.86 -4.98 117.46 114.87 3ia3 n PHE 36 Ca -0.01 -3.59 0.34 0.00 -0.05 0.00 0.00 57.45 54.13 3ia3 n PHE 36 Cb 0.42 -0.13 0.71 0.00 -0.94 0.00 0.00 39.48 39.54 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 4.91 0.00 0.00 -1.08 0.11 -1.67 0.20 132.00 134.47 3ia3 h PRO 37 Ca 0.18 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.27 3ia3 h PRO 37 Cb 0.86 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.96 3ia3 h PRO 37 CO 0.49 0.00 -0.12 1.79 -0.21 0.00 0.00 178.00 179.95 3ia3 h THR 38 N 0.00 0.31 0.00 -1.15 1.35 -1.92 -2.65 112.91 108.86 3ia3 h THR 38 Ca 0.53 -0.82 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 3ia3 h THR 38 Cb 2.32 1.63 0.00 0.00 -1.73 0.00 0.00 68.15 70.37 3ia3 h THR 38 CO -0.01 0.12 0.00 0.35 -0.25 0.00 0.00 175.52 175.73 3ia3 n THR 39 N -3.28 0.00 -0.04 6.82 -2.24 0.71 -3.50 114.28 112.75 3ia3 n THR 39 Ca 0.00 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.75 3ia3 n THR 39 Cb 0.37 -0.51 -0.07 0.00 -2.10 0.00 0.00 70.33 68.01 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 -0.93 2.13 -0.64 -0.78 4.81 -1.00 -4.56 118.16 117.19 3ia3 n LYS 40 Ca 0.17 -0.02 0.49 0.00 -0.87 0.00 0.00 58.31 58.08 3ia3 n LYS 40 Cb 0.08 -1.24 0.76 0.00 0.02 0.00 0.00 35.03 34.65 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 -2.26 -0.04 0.00 3.15 -1.04 -1.23 -4.20 114.28 108.66 3ia3 n THR 41 Ca -0.13 1.47 0.00 0.00 -2.04 0.00 0.00 64.05 63.35 3ia3 n THR 41 Cb 0.71 -2.45 0.00 0.00 -1.82 0.00 0.00 70.33 66.77 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 -3.97 0.00 -2.59 -1.42 4.02 -1.26 -5.09 117.16 106.85 3ia3 n TYR 42 Ca 0.42 0.00 -0.00 0.00 -0.01 0.00 0.00 57.90 58.30 3ia3 n TYR 42 Cb 1.85 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 41.17 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 -2.07 0.94 -0.72 7.35 -1.26 -4.90 117.46 116.80 3ia3 n PHE 43 Ca 0.00 0.79 0.09 0.00 -0.76 0.00 0.00 57.45 57.56 3ia3 n PHE 43 Cb 0.00 -3.34 0.47 0.00 0.35 0.00 0.00 39.48 36.96 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 -1.58 0.39 -2.09 -7.13 -0.04 -1.26 -4.87 135.00 118.42 3ia3 n PRO 44 Ca -0.00 0.06 -0.27 0.00 -0.04 0.00 0.00 63.50 63.25 3ia3 n PRO 44 Cb 0.50 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.54 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 -2.29 2.94 0.00 0.54 3.76 -1.26 -4.40 115.29 114.58 3ia3 s HIS 45 Ca 0.21 0.56 0.00 0.00 -0.15 0.00 0.00 55.06 55.68 3ia3 s HIS 45 Cb 0.12 -3.30 0.00 0.00 1.11 0.00 0.00 32.58 30.51 3ia3 s HIS 45 CO 0.23 -1.53 0.00 1.19 -0.85 0.00 0.00 174.74 173.78 3ia3 n PHE 46 N -3.06 0.00 -4.07 1.40 3.72 -1.26 -3.77 117.46 110.42 3ia3 n PHE 46 Ca 0.08 0.00 -0.45 0.00 -0.05 0.00 0.00 57.45 57.03 3ia3 n PHE 46 Cb 0.61 -1.25 0.02 0.00 -0.94 0.00 0.00 39.48 37.92 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 0.09 -4.05 -0.11 4.37 2.03 -1.26 -4.50 116.55 113.12 3ia3 n ASP 47 Ca 0.00 -1.27 -0.06 0.00 0.52 0.00 0.00 54.79 53.98 3ia3 n ASP 47 Cb 0.09 -1.55 0.01 0.00 -0.72 0.00 0.00 41.12 38.95 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 -2.41 0.19 -1.63 -2.67 3.38 -1.81 -2.88 115.31 107.48 3ia3 h LEU 48 Ca -0.70 0.03 0.01 0.00 0.09 0.00 0.00 57.88 57.31 3ia3 h LEU 48 Cb 1.38 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.13 3ia3 h LEU 48 CO 0.50 0.15 0.47 0.77 0.09 0.00 0.00 178.44 180.42 3ia3 h SER 49 N 0.32 0.00 -0.39 -0.43 4.64 -1.94 0.06 113.55 115.82 3ia3 h SER 49 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 3ia3 h SER 49 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 3ia3 h SER 49 CO -0.14 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.23 3ia3 n HIS 50 N -2.88 0.50 0.00 4.77 8.25 -1.09 -5.06 115.22 119.72 3ia3 n HIS 50 Ca -0.01 -0.32 0.00 0.00 -0.26 0.00 0.00 57.72 57.13 3ia3 n HIS 50 Cb 0.52 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.63 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 1.18 4.10 0.53 -1.41 0.00 0.01 -4.87 105.19 104.72 3ia3 n GLY 51 Ca 0.17 -1.46 0.00 0.00 0.00 0.00 0.00 46.02 44.73 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 0.96 0.29 1.61 3.41 -1.26 -4.20 113.62 114.42 3ia3 n SER 52 Ca 0.00 -1.74 -0.12 0.00 -0.26 0.00 0.00 58.87 56.76 3ia3 n SER 52 Cb 0.00 -0.43 -0.06 0.00 -0.26 0.00 0.00 64.21 63.46 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 1.87 -0.78 -0.48 7.33 0.00 -1.90 -1.22 119.26 124.08 3ia3 h ALA 53 Ca 0.00 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 3ia3 h ALA 53 Cb 0.46 0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 3ia3 h ALA 53 CO 0.00 -0.73 0.08 1.96 0.00 0.00 0.00 179.25 180.57 3ia3 h GLN 54 N -1.20 0.74 0.00 0.00 4.20 -1.80 -2.06 115.11 114.99 3ia3 h GLN 54 Ca -0.08 -0.15 -0.16 0.00 0.06 0.00 0.00 58.65 58.31 3ia3 h GLN 54 Cb 0.60 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 28.24 3ia3 h GLN 54 CO 0.13 0.69 -0.77 -0.24 -0.67 0.00 0.00 178.83 177.97 3ia3 h VAL 55 N 0.71 1.52 -0.08 -0.54 3.04 -1.79 -1.78 116.25 117.34 3ia3 h VAL 55 Ca 0.15 -2.67 -0.21 0.00 -1.01 0.00 0.00 66.70 62.96 3ia3 h VAL 55 Cb 0.31 2.45 0.00 0.00 -2.01 0.00 0.00 31.29 32.05 3ia3 h VAL 55 CO 0.00 0.76 -0.81 0.50 -1.01 0.00 0.00 177.57 177.01 3ia3 h LYS 56 N 0.00 0.52 -0.08 4.17 3.64 -0.92 -2.84 116.57 121.06 3ia3 h LYS 56 Ca -0.01 -0.46 -0.00 0.00 -1.27 0.00 0.00 60.65 58.91 3ia3 h LYS 56 Cb 1.39 0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 33.31 3ia3 h LYS 56 CO 0.10 1.09 0.03 0.78 -2.27 0.00 0.00 179.45 179.18 3ia3 h GLY 57 N 1.05 0.13 0.23 5.01 0.00 -1.34 -1.96 103.07 106.18 3ia3 h GLY 57 Ca -0.05 -0.07 0.25 0.00 0.00 0.00 0.00 47.33 47.45 3ia3 h GLY 57 CO 0.15 0.07 0.63 0.84 0.00 0.00 0.00 176.54 178.22 3ia3 h HIS 58 N -0.03 0.15 -0.08 5.60 -0.00 -1.31 0.21 115.15 119.69 3ia3 h HIS 58 Ca 0.03 0.00 0.03 0.00 -0.00 0.00 0.00 60.37 60.43 3ia3 h HIS 58 Cb 0.17 -0.05 -0.03 0.00 -0.00 0.00 0.00 27.41 27.50 3ia3 h HIS 58 CO -0.02 0.03 -0.10 0.78 -0.00 0.00 0.00 177.93 178.63 3ia3 h GLY 59 N 0.11 -0.04 0.83 5.26 0.00 -1.10 -0.21 103.07 107.91 3ia3 h GLY 59 Ca 0.44 0.12 0.01 0.00 0.00 0.00 0.00 47.33 47.90 3ia3 h GLY 59 CO -0.06 -0.11 -0.08 0.50 0.00 0.00 0.00 176.54 176.79 3ia3 h LYS 60 N -0.13 -0.14 -0.96 4.80 1.79 -0.52 -1.67 116.57 119.73 3ia3 h LYS 60 Ca 0.07 0.01 0.25 0.00 -2.18 0.00 0.00 60.65 58.80 3ia3 h LYS 60 Cb 0.23 0.03 -0.06 0.00 -1.58 0.00 0.00 32.23 30.85 3ia3 h LYS 60 CO -0.16 -0.09 0.66 0.87 -1.08 0.00 0.00 179.45 179.65 3ia3 h LYS 61 N -0.15 0.20 -0.00 3.15 1.57 -0.74 0.36 116.57 120.97 3ia3 h LYS 61 Ca 0.02 -0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.73 3ia3 h LYS 61 Cb 0.17 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.44 3ia3 h LYS 61 CO -0.07 0.13 -0.25 0.28 -0.57 0.00 0.00 179.45 178.98 3ia3 h VAL 62 N 0.21 1.54 -0.08 0.50 2.07 -0.23 -2.12 116.25 118.14 3ia3 h VAL 62 Ca 0.49 -1.93 -0.07 0.00 0.82 0.00 0.00 66.70 66.01 3ia3 h VAL 62 Cb 1.57 2.75 -0.01 0.00 -1.52 0.00 0.00 31.29 34.08 3ia3 h VAL 62 CO -0.12 0.53 -0.29 0.00 0.02 0.00 0.00 177.57 177.71 3ia3 h ALA 63 N 0.26 1.36 0.04 1.67 0.00 -0.33 -0.07 119.26 122.19 3ia3 h ALA 63 Ca -0.03 -0.31 -0.27 0.00 0.00 0.00 0.00 54.91 54.31 3ia3 h ALA 63 Cb 1.00 -0.08 0.02 0.00 0.00 0.00 0.00 17.79 18.74 3ia3 h ALA 63 CO 0.05 0.45 -1.07 -0.44 0.00 0.00 0.00 179.25 178.24 3ia3 h ASP 64 N 0.13 0.87 -0.56 0.00 3.32 -0.43 -2.03 116.42 117.72 3ia3 h ASP 64 Ca 0.02 -0.77 0.05 0.00 0.02 0.00 0.00 57.03 56.35 3ia3 h ASP 64 Cb 0.59 -0.27 -0.05 0.00 0.22 0.00 0.00 39.33 39.82 3ia3 h ASP 64 CO 0.04 1.53 0.29 0.00 -1.72 0.00 0.00 179.24 179.39 3ia3 h ALA 65 N 0.35 0.73 -0.29 3.45 0.00 -0.80 -1.61 119.26 121.10 3ia3 h ALA 65 Ca -0.14 0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.62 3ia3 h ALA 65 Cb 1.73 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.44 3ia3 h ALA 65 CO 0.21 -0.06 -0.51 -0.07 0.00 0.00 0.00 179.25 178.82 3ia3 h LEU 66 N 0.55 0.91 -0.38 0.00 3.38 -1.07 -0.01 115.31 118.70 3ia3 h LEU 66 Ca 0.25 -0.47 0.06 0.00 0.09 0.00 0.00 57.88 57.81 3ia3 h LEU 66 Cb 0.17 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.61 3ia3 h LEU 66 CO -0.18 1.25 0.09 0.74 0.09 0.00 0.00 178.44 180.43 3ia3 h THR 67 N 0.64 0.82 0.45 0.22 2.02 -0.89 0.16 112.91 116.33 3ia3 h THR 67 Ca 0.02 -0.07 -0.02 0.00 0.77 0.00 0.00 66.41 67.11 3ia3 h THR 67 Cb 1.10 0.59 0.00 0.00 -1.74 0.00 0.00 68.15 68.10 3ia3 h THR 67 CO 0.11 0.04 -0.21 -1.13 0.37 0.00 0.00 175.52 174.70 3ia3 h ASN 68 N 0.22 -0.51 -0.94 4.18 -0.73 -1.26 -1.41 115.58 115.14 3ia3 h ASN 68 Ca 0.18 -0.06 0.25 0.00 1.87 0.00 0.00 56.30 58.53 3ia3 h ASN 68 Cb 0.20 0.13 -0.06 0.00 0.27 0.00 0.00 38.32 38.87 3ia3 h ASN 68 CO -0.23 -0.09 0.64 0.00 -0.37 0.00 0.00 177.43 177.39 3ia3 h ALA 69 N -0.90 2.54 0.00 1.57 0.00 -0.92 -0.93 119.26 120.62 3ia3 h ALA 69 Ca -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 3ia3 h ALA 69 Cb 0.54 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.36 3ia3 h ALA 69 CO 0.10 -0.83 -0.04 0.28 0.00 0.00 0.00 179.25 178.76 3ia3 h VAL 70 N 0.21 1.63 0.00 0.00 2.07 -0.68 -2.66 116.25 116.81 3ia3 h VAL 70 Ca 0.48 -1.92 0.00 0.00 0.82 0.00 0.00 66.70 66.08 3ia3 h VAL 70 Cb 1.52 2.92 0.00 0.00 -1.52 0.00 0.00 31.29 34.21 3ia3 h VAL 70 CO -0.11 0.50 0.08 0.00 0.02 0.00 0.00 177.57 178.06 3ia3 n ALA 71 N -2.52 0.92 -1.50 1.67 0.00 -0.49 -1.50 120.51 117.10 3ia3 n ALA 71 Ca -0.10 0.16 0.07 0.00 0.00 0.00 0.00 53.44 53.58 3ia3 n ALA 71 Cb 0.41 -1.15 0.17 0.00 0.00 0.00 0.00 19.45 18.89 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 -2.13 0.00 -0.27 0.00 -0.00 -0.48 -4.80 115.22 107.54 3ia3 n HIS 72 Ca -0.01 -1.22 0.07 0.00 -0.00 0.00 0.00 57.72 56.56 3ia3 n HIS 72 Cb 0.11 -0.20 0.21 0.00 -0.00 0.00 0.00 29.99 30.11 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 1.28 0.59 0.64 1.59 -1.51 -0.90 0.13 116.25 118.06 3ia3 h VAL 73 Ca -0.01 -0.14 -0.03 0.00 -1.23 0.00 0.00 66.70 65.29 3ia3 h VAL 73 Cb 1.07 0.15 0.00 0.00 -2.13 0.00 0.00 31.29 30.38 3ia3 h VAL 73 CO 0.01 0.07 -0.35 0.44 -1.23 0.00 0.00 177.57 176.51 3ia3 h ASP 74 N 0.41 -0.87 0.92 4.19 3.32 -1.87 -3.30 116.42 119.21 3ia3 h ASP 74 Ca 0.45 0.04 -0.19 0.00 0.02 0.00 0.00 57.03 57.35 3ia3 h ASP 74 Cb 0.73 0.24 -0.03 0.00 0.22 0.00 0.00 39.33 40.50 3ia3 h ASP 74 CO -0.45 -0.57 -1.16 -2.24 -1.72 0.00 0.00 179.24 173.10 3ia3 h ASP 75 N -0.92 0.00 -2.52 6.45 2.03 -1.89 -3.39 116.42 116.18 3ia3 h ASP 75 Ca -0.09 0.00 -0.60 0.00 -0.73 0.00 0.00 57.03 55.61 3ia3 h ASP 75 Cb 0.72 0.00 -0.42 0.00 -0.83 0.00 0.00 39.33 38.81 3ia3 h ASP 75 CO 0.11 0.77 -0.64 0.23 -1.03 0.00 0.00 179.24 178.68 3ia3 n MET 76 N -3.13 2.02 0.23 4.15 2.81 0.44 -4.92 117.12 118.71 3ia3 n MET 76 Ca -0.06 -4.42 0.16 0.00 -1.81 0.00 0.00 57.70 51.57 3ia3 n MET 76 Cb 0.89 -2.16 0.71 0.00 -0.71 0.00 0.00 33.22 31.95 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 4.69 0.00 -0.01 0.03 0.13 -1.72 -2.32 132.00 132.80 3ia3 h PRO 77 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3ia3 h PRO 77 Cb 0.72 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.85 3ia3 h PRO 77 CO 0.74 0.00 -0.57 0.09 -0.23 0.00 0.00 178.00 178.04 3ia3 n ASN 78 N -2.70 1.63 -0.18 1.44 3.02 -1.26 -4.55 115.26 112.66 3ia3 n ASN 78 Ca 0.00 -1.28 0.04 0.00 -0.03 0.00 0.00 54.58 53.31 3ia3 n ASN 78 Cb 0.20 0.54 0.09 0.00 -0.61 0.00 0.00 39.78 40.00 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 -0.47 0.16 -0.01 5.41 0.00 -0.87 0.10 120.51 124.83 3ia3 n ALA 79 Ca 0.08 0.55 -0.20 0.00 0.00 0.00 0.00 53.44 53.88 3ia3 n ALA 79 Cb 0.42 -0.35 -0.14 0.00 0.00 0.00 0.00 19.45 19.38 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 0.28 -0.69 0.00 5.85 -1.83 -3.19 115.31 115.74 3ia3 h LEU 80 Ca 0.26 -0.87 0.12 0.00 0.84 0.00 0.00 57.88 58.23 3ia3 h LEU 80 Cb 0.45 -0.09 -0.08 0.00 0.37 0.00 0.00 40.66 41.30 3ia3 h LEU 80 CO -0.51 1.41 0.27 -1.28 -0.34 0.00 0.00 178.44 177.99 3ia3 h SER 81 N -0.55 0.26 -0.95 1.25 0.87 -0.24 0.95 113.55 115.13 3ia3 h SER 81 Ca -0.20 0.09 0.04 0.00 -1.23 0.00 0.00 61.79 60.49 3ia3 h SER 81 Cb 1.52 0.07 -0.06 0.00 -0.44 0.00 0.00 62.40 63.49 3ia3 h SER 81 CO 0.04 0.12 0.61 0.00 -0.53 0.00 0.00 176.83 177.08 3ia3 h ALA 82 N 1.48 1.27 -0.15 6.23 0.00 0.58 -1.94 119.26 126.73 3ia3 h ALA 82 Ca 0.36 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 3ia3 h ALA 82 Cb 0.50 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3ia3 h ALA 82 CO -0.36 0.46 0.05 1.25 0.00 0.00 0.00 179.25 180.66 3ia3 h LEU 83 N 1.17 0.21 -0.70 0.00 5.85 -0.88 -2.07 115.31 118.89 3ia3 h LEU 83 Ca 0.39 -0.18 0.13 0.00 0.84 0.00 0.00 57.88 59.05 3ia3 h LEU 83 Cb 0.05 -0.06 -0.09 0.00 0.37 0.00 0.00 40.66 40.93 3ia3 h LEU 83 CO -0.14 0.34 0.26 -1.28 -0.34 0.00 0.00 178.44 177.28 3ia3 h SER 84 N 0.07 0.22 -0.48 1.25 0.87 -0.62 -0.82 113.55 114.04 3ia3 h SER 84 Ca 0.05 0.10 0.03 0.00 -1.23 0.00 0.00 61.79 60.74 3ia3 h SER 84 Cb 0.20 0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.22 3ia3 h SER 84 CO -0.00 0.10 0.28 0.44 -0.53 0.00 0.00 176.83 177.11 3ia3 h ASP 85 N 0.41 0.44 -0.33 6.23 3.45 -1.00 -0.53 116.42 125.09 3ia3 h ASP 85 Ca 0.38 0.01 0.04 0.00 0.43 0.00 0.00 57.03 57.88 3ia3 h ASP 85 Cb 0.55 -0.08 -0.04 0.00 -0.56 0.00 0.00 39.33 39.20 3ia3 h ASP 85 CO -0.39 0.31 0.10 0.25 -1.57 0.00 0.00 179.24 177.95 3ia3 h LEU 86 N 0.55 0.10 0.09 1.55 5.85 -0.49 0.87 115.31 123.84 3ia3 h LEU 86 Ca 0.20 0.04 -0.00 0.00 0.84 0.00 0.00 57.88 58.95 3ia3 h LEU 86 Cb 0.04 0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.10 3ia3 h LEU 86 CO -0.10 0.09 -0.04 0.45 -0.34 0.00 0.00 178.44 178.50 3ia3 h HIS 87 N 0.24 -0.11 -0.35 1.25 3.86 -0.95 0.19 115.15 119.28 3ia3 h HIS 87 Ca 0.15 -0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.28 3ia3 h HIS 87 Cb 0.13 0.04 -0.02 0.00 1.06 0.00 0.00 27.41 28.62 3ia3 h HIS 87 CO -0.15 -0.02 -0.10 0.00 0.86 0.00 0.00 177.93 178.52 3ia3 h ALA 88 N 0.73 1.16 0.02 2.45 0.00 -0.90 0.20 119.26 122.93 3ia3 h ALA 88 Ca -0.01 -0.28 -0.37 0.00 0.00 0.00 0.00 54.91 54.24 3ia3 h ALA 88 Cb 0.14 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.72 3ia3 h ALA 88 CO 0.02 0.53 -2.32 0.72 0.00 0.00 0.00 179.25 178.21 3ia3 n HIS 89 N -4.19 0.28 -0.01 0.00 8.25 0.28 -4.25 115.22 115.57 3ia3 n HIS 89 Ca 0.01 0.07 0.03 0.00 -0.26 0.00 0.00 57.72 57.57 3ia3 n HIS 89 Cb 0.33 -1.04 -0.06 0.00 1.12 0.00 0.00 29.99 30.34 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 -3.14 0.69 -0.15 -0.41 5.02 0.59 -4.52 118.16 116.24 3ia3 n LYS 90 Ca -0.38 -0.06 0.09 0.00 -2.02 0.00 0.00 58.31 55.94 3ia3 n LYS 90 Cb 1.05 -1.19 0.17 0.00 -0.02 0.00 0.00 35.03 35.04 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 -1.87 3.07 -3.89 -0.35 4.77 -0.74 -5.00 117.00 112.99 3ia3 n LEU 91 Ca -0.03 -1.51 -0.35 0.00 -0.03 0.00 0.00 56.01 54.08 3ia3 n LEU 91 Cb 0.31 -0.20 0.02 0.00 -2.33 0.00 0.00 43.42 41.21 3ia3 n LEU 91 CO 0.17 0.67 -0.16 0.54 -1.33 0.00 0.00 177.39 177.28 3ia3 n ARG 92 N 1.14 -0.86 -3.87 3.23 1.74 -0.44 -4.93 116.66 112.67 3ia3 n ARG 92 Ca 0.15 0.41 -0.30 0.00 -0.77 0.00 0.00 57.85 57.35 3ia3 n ARG 92 Cb 0.51 -2.76 -0.15 0.00 -1.02 0.00 0.00 32.46 29.04 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 -3.31 1.36 -0.37 1.55 1.01 -0.07 -4.99 120.40 115.58 3ia3 s VAL 93 Ca 0.30 -1.40 -0.42 0.00 0.00 0.00 0.00 61.98 60.46 3ia3 s VAL 93 Cb -0.15 -1.83 -0.17 0.00 0.00 0.00 0.00 36.38 34.23 3ia3 s VAL 93 CO 0.92 -0.37 1.80 -0.67 0.00 0.00 0.00 175.10 176.79 3ia3 n ASP 94 N 4.69 1.88 0.01 3.32 -0.08 -1.26 -3.63 116.55 121.48 3ia3 n ASP 94 Ca -0.06 0.99 0.01 0.00 -1.51 0.00 0.00 54.79 54.21 3ia3 n ASP 94 Cb 0.43 -1.06 0.03 0.00 2.34 0.00 0.00 41.12 42.87 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 5.60 0.01 -0.03 -0.67 -0.02 -1.26 0.38 135.00 139.01 3ia3 n PRO 95 Ca 0.33 0.32 -0.15 0.00 -2.02 0.00 0.00 63.50 61.98 3ia3 n PRO 95 Cb 0.07 -1.73 -0.10 0.00 -0.02 0.00 0.00 33.50 31.71 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 1.48 -0.78 -1.45 2.07 -2.00 -2.33 116.25 113.24 3ia3 h VAL 96 Ca 0.00 -1.73 -0.01 0.00 0.82 0.00 0.00 66.70 65.79 3ia3 h VAL 96 Cb 0.42 2.49 -0.04 0.00 -1.52 0.00 0.00 31.29 32.64 3ia3 h VAL 96 CO 0.00 0.48 0.46 0.78 0.02 0.00 0.00 177.57 179.31 3ia3 h ASN 97 N -0.37 0.95 -0.68 0.57 -0.26 -0.41 -0.54 115.58 114.84 3ia3 h ASN 97 Ca -0.02 -0.07 0.07 0.00 -0.56 0.00 0.00 56.30 55.72 3ia3 h ASN 97 Cb 0.89 -0.24 -0.06 0.00 -1.06 0.00 0.00 38.32 37.85 3ia3 h ASN 97 CO 0.04 0.75 0.35 0.15 -1.06 0.00 0.00 177.43 177.67 3ia3 h PHE 98 N 1.08 0.64 0.64 1.19 3.04 -1.45 0.53 116.94 122.61 3ia3 h PHE 98 Ca 0.28 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.23 3ia3 h PHE 98 Cb -0.02 -0.19 0.01 0.00 2.56 0.00 0.00 35.95 38.31 3ia3 h PHE 98 CO -0.00 0.27 -0.31 -0.22 -2.02 0.00 0.00 178.31 176.03 3ia3 h LYS 99 N 0.63 -0.83 -0.24 1.11 3.64 -0.85 -3.22 116.57 116.82 3ia3 h LYS 99 Ca 0.32 0.06 0.06 0.00 -1.27 0.00 0.00 60.65 59.82 3ia3 h LYS 99 Cb 0.27 0.19 -0.07 0.00 -0.41 0.00 0.00 32.23 32.20 3ia3 h LYS 99 CO -0.22 -0.54 -0.29 -0.07 -2.27 0.00 0.00 179.45 176.06 3ia3 h LEU 100 N -1.21 -0.93 -1.67 5.20 3.38 -0.91 -1.57 115.31 117.60 3ia3 h LEU 100 Ca -0.09 0.15 0.34 0.00 0.09 0.00 0.00 57.88 58.38 3ia3 h LEU 100 Cb 0.67 0.42 -0.08 0.00 0.09 0.00 0.00 40.66 41.76 3ia3 h LEU 100 CO 0.14 -0.32 0.81 0.25 0.09 0.00 0.00 178.44 179.42 3ia3 h LEU 101 N -0.30 0.21 -0.32 1.67 5.85 -0.99 1.38 115.31 122.81 3ia3 h LEU 101 Ca 0.13 0.05 -0.12 0.00 0.84 0.00 0.00 57.88 58.78 3ia3 h LEU 101 Cb 0.51 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 3ia3 h LEU 101 CO -0.41 0.01 -0.59 0.77 -0.34 0.00 0.00 178.44 177.88 3ia3 h SER 102 N 0.16 0.00 0.01 1.25 4.64 -1.30 -1.32 113.55 117.00 3ia3 h SER 102 Ca 0.63 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.95 3ia3 h SER 102 Cb 2.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.18 3ia3 h SER 102 CO -0.18 0.59 -0.00 -0.74 -0.87 0.00 0.00 176.83 175.62 3ia3 h HIS 103 N 0.00 -0.01 -0.17 4.77 -0.00 0.21 -2.14 115.15 117.81 3ia3 h HIS 103 Ca -0.01 -0.00 -0.04 0.00 -0.00 0.00 0.00 60.37 60.32 3ia3 h HIS 103 Cb 1.31 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.72 3ia3 h HIS 103 CO 0.00 0.34 -0.09 0.00 -0.00 0.00 0.00 177.93 178.18 3ia3 h LEU 105 N 0.25 0.77 0.29 0.00 7.12 -1.08 1.03 115.31 123.69 3ia3 h LEU 105 Ca 0.05 -0.05 -0.01 0.00 0.13 0.00 0.00 57.88 58.00 3ia3 h LEU 105 Cb 0.32 -0.19 0.00 0.00 -0.53 0.00 0.00 40.66 40.26 3ia3 h LEU 105 CO 0.02 0.60 -0.14 -0.07 -0.13 0.00 0.00 178.44 178.71 3ia3 h LEU 106 N 0.88 -0.33 -1.28 2.25 3.38 -0.43 0.63 115.31 120.41 3ia3 h LEU 106 Ca 0.23 -0.07 0.05 0.00 0.09 0.00 0.00 57.88 58.18 3ia3 h LEU 106 Cb -0.04 0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.75 3ia3 h LEU 106 CO -0.05 -0.13 0.52 0.58 0.09 0.00 0.00 178.44 179.45 3ia3 h VAL 107 N -0.51 1.09 -0.46 1.22 2.07 -0.27 -0.71 116.25 118.66 3ia3 h VAL 107 Ca -0.04 -0.31 -0.09 0.00 0.82 0.00 0.00 66.70 67.07 3ia3 h VAL 107 Cb 0.38 0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.23 3ia3 h VAL 107 CO 0.07 0.17 -0.09 0.74 0.02 0.00 0.00 177.57 178.48 3ia3 h THR 108 N 0.91 1.26 -0.39 2.57 2.02 0.14 -2.16 112.91 117.25 3ia3 h THR 108 Ca 0.32 -1.16 -0.10 0.00 0.77 0.00 0.00 66.41 66.25 3ia3 h THR 108 Cb 0.13 0.99 -0.02 0.00 -1.74 0.00 0.00 68.15 67.52 3ia3 h THR 108 CO -0.10 0.40 -0.17 -0.07 0.37 0.00 0.00 175.52 175.95 3ia3 h LEU 109 N 0.75 0.74 -0.48 2.58 3.38 0.35 -2.80 115.31 119.83 3ia3 h LEU 109 Ca 0.13 -0.24 0.06 0.00 0.09 0.00 0.00 57.88 57.92 3ia3 h LEU 109 Cb 0.58 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.07 3ia3 h LEU 109 CO 0.04 0.91 0.17 0.00 0.09 0.00 0.00 178.44 179.65 3ia3 h ALA 110 N 1.15 0.58 -0.75 1.53 0.00 -0.58 0.14 119.26 121.34 3ia3 h ALA 110 Ca 0.10 0.06 0.03 0.00 0.00 0.00 0.00 54.91 55.10 3ia3 h ALA 110 Cb 0.65 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 3ia3 h ALA 110 CO 0.05 -0.22 0.47 0.00 0.00 0.00 0.00 179.25 179.55 3ia3 h ALA 111 N 1.32 0.97 0.08 0.00 0.00 -1.16 -3.18 119.26 117.29 3ia3 h ALA 111 Ca 0.23 -0.03 -0.27 0.00 0.00 0.00 0.00 54.91 54.84 3ia3 h ALA 111 Cb 0.24 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 3ia3 h ALA 111 CO -0.23 0.28 -1.35 0.45 0.00 0.00 0.00 179.25 178.40 3ia3 h HIS 112 N 0.93 0.33 -3.24 0.00 -0.00 -1.20 -3.39 115.15 108.58 3ia3 h HIS 112 Ca 0.30 -0.24 -0.67 0.00 -0.00 0.00 0.00 60.37 59.75 3ia3 h HIS 112 Cb 0.00 -0.01 -0.38 0.00 -0.00 0.00 0.00 27.41 27.02 3ia3 h HIS 112 CO -0.03 1.24 -0.28 -0.51 -0.00 0.00 0.00 177.93 178.34 3ia3 s LEU 113 N -6.89 5.27 0.06 2.43 1.43 0.44 -4.96 118.68 116.45 3ia3 s LEU 113 Ca -0.05 -3.74 -0.17 0.00 -1.03 0.00 0.00 54.13 49.14 3ia3 s LEU 113 Cb 0.08 -1.81 -0.07 0.00 0.03 0.00 0.00 46.19 44.42 3ia3 s LEU 113 CO 0.85 -0.15 1.28 1.55 0.23 0.00 0.00 176.35 180.11 3ia3 h PRO 114 N 5.82 -0.31 0.00 1.29 0.13 -1.76 -2.32 132.00 134.86 3ia3 h PRO 114 Ca 0.15 0.02 -0.15 0.00 -0.87 0.00 0.00 66.00 65.15 3ia3 h PRO 114 Cb 0.80 0.07 -0.03 0.00 0.13 0.00 0.00 31.00 31.97 3ia3 h PRO 114 CO 0.80 -0.21 -1.33 0.00 -0.23 0.00 0.00 178.00 177.03 3ia3 h ALA 115 N -0.94 0.64 0.00 -0.56 0.00 -1.93 -3.36 119.26 113.12 3ia3 h ALA 115 Ca 0.01 -0.76 -0.17 0.00 0.00 0.00 0.00 54.91 53.99 3ia3 h ALA 115 Cb 0.35 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 3ia3 h ALA 115 CO -0.19 0.83 -0.79 0.93 0.00 0.00 0.00 179.25 180.03 3ia3 h GLU 116 N 0.00 0.00 -3.69 0.00 3.07 -1.98 -3.36 114.58 108.62 3ia3 h GLU 116 Ca -0.14 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.01 3ia3 h GLU 116 Cb 1.53 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 29.39 3ia3 h GLU 116 CO 0.04 0.79 3.10 0.34 -1.40 0.00 0.00 179.01 181.88 3ia3 n PHE 117 N -3.51 3.21 -1.28 4.33 7.35 -0.87 -4.87 117.46 121.82 3ia3 n PHE 117 Ca -0.00 -2.97 -0.34 0.00 -0.76 0.00 0.00 57.45 53.38 3ia3 n PHE 117 Cb 0.79 -2.44 0.11 0.00 0.35 0.00 0.00 39.48 38.29 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 2.45 2.26 0.48 -2.13 -1.32 -1.26 -4.78 115.64 111.35 3ia3 s THR 118 Ca 0.51 0.12 0.17 0.00 -1.21 0.00 0.00 61.69 61.27 3ia3 s THR 118 Cb 0.14 -2.59 0.32 0.00 -1.51 0.00 0.00 72.50 68.86 3ia3 s THR 118 CO -0.07 -0.08 2.04 -0.65 -2.21 0.00 0.00 174.62 173.65 3ia3 h PRO 119 N -0.63 0.20 0.32 7.08 0.11 -1.95 -0.56 132.00 136.56 3ia3 h PRO 119 Ca -0.47 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 3ia3 h PRO 119 Cb 1.29 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.36 3ia3 h PRO 119 CO 0.48 0.13 -0.15 0.00 -0.21 0.00 0.00 178.00 178.25 3ia3 h ALA 120 N 1.79 -0.42 -0.87 -0.75 0.00 -1.99 -1.03 119.26 115.99 3ia3 h ALA 120 Ca 0.18 -0.15 0.11 0.00 0.00 0.00 0.00 54.91 55.05 3ia3 h ALA 120 Cb 0.46 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.35 3ia3 h ALA 120 CO -0.03 -0.64 0.56 0.28 0.00 0.00 0.00 179.25 179.42 3ia3 h VAL 121 N -0.62 0.92 -0.65 0.00 2.07 -1.51 -0.03 116.25 116.43 3ia3 h VAL 121 Ca -0.04 -0.27 -0.05 0.00 0.82 0.00 0.00 66.70 67.16 3ia3 h VAL 121 Cb 0.45 0.06 -0.03 0.00 -1.52 0.00 0.00 31.29 30.24 3ia3 h VAL 121 CO 0.07 0.15 0.23 -0.74 0.02 0.00 0.00 177.57 177.29 3ia3 h HIS 122 N 0.80 1.03 0.12 1.57 6.17 -0.91 -2.32 115.15 121.61 3ia3 h HIS 122 Ca 0.42 -0.09 -0.01 0.00 0.71 0.00 0.00 60.37 61.39 3ia3 h HIS 122 Cb 0.51 -0.30 0.00 0.00 2.52 0.00 0.00 27.41 30.14 3ia3 h HIS 122 CO -0.00 0.83 -0.06 0.00 0.71 0.00 0.00 177.93 179.41 3ia3 h ALA 123 N 1.09 -0.16 -0.18 5.26 0.00 0.29 0.78 119.26 126.34 3ia3 h ALA 123 Ca 0.21 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 55.08 3ia3 h ALA 123 Cb 0.26 0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.04 3ia3 h ALA 123 CO -0.01 -0.52 -0.43 0.77 0.00 0.00 0.00 179.25 179.06 3ia3 h SER 124 N -0.29 -1.35 -0.60 0.00 0.02 -1.06 0.17 113.55 110.43 3ia3 h SER 124 Ca -0.02 0.18 -0.00 0.00 -0.84 0.00 0.00 61.79 61.11 3ia3 h SER 124 Cb 0.23 0.56 -0.03 0.00 0.14 0.00 0.00 62.40 63.30 3ia3 h SER 124 CO 0.03 -0.42 0.36 -0.07 -1.14 0.00 0.00 176.83 175.59 3ia3 h LEU 125 N -0.47 0.72 -0.56 5.07 3.38 -1.31 -1.81 115.31 120.34 3ia3 h LEU 125 Ca 0.08 -0.06 0.09 0.00 0.09 0.00 0.00 57.88 58.08 3ia3 h LEU 125 Cb 0.62 -0.18 -0.07 0.00 0.09 0.00 0.00 40.66 41.12 3ia3 h LEU 125 CO -0.43 0.57 0.18 -0.78 0.09 0.00 0.00 178.44 178.07 3ia3 h ASP 126 N 0.81 0.14 0.31 -0.43 3.58 0.17 -1.10 116.42 119.90 3ia3 h ASP 126 Ca 0.21 0.08 -0.01 0.00 0.42 0.00 0.00 57.03 57.73 3ia3 h ASP 126 Cb -0.01 0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.11 3ia3 h ASP 126 CO -0.04 0.10 -0.25 0.50 -2.88 0.00 0.00 179.24 176.66 3ia3 h LYS 127 N 0.34 -0.53 -0.95 0.28 1.63 -0.17 -2.60 116.57 114.57 3ia3 h LYS 127 Ca 0.28 0.04 0.26 0.00 -0.85 0.00 0.00 60.65 60.38 3ia3 h LYS 127 Cb 0.35 0.12 -0.18 0.00 -0.60 0.00 0.00 32.23 31.92 3ia3 h LYS 127 CO -0.31 -0.35 0.03 0.34 -3.45 0.00 0.00 179.45 175.71 3ia3 n PHE 128 N -3.89 0.62 0.35 1.91 7.35 -0.73 0.21 117.46 123.27 3ia3 n PHE 128 Ca -0.07 1.14 0.11 0.00 -0.76 0.00 0.00 57.45 57.88 3ia3 n PHE 128 Cb 0.24 -1.22 0.48 0.00 0.35 0.00 0.00 39.48 39.34 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 -5.40 0.58 -0.95 -2.13 4.77 -0.45 -1.42 117.00 112.00 3ia3 n LEU 129 Ca 0.23 0.67 0.07 0.00 -0.03 0.00 0.00 56.01 56.94 3ia3 n LEU 129 Cb 0.74 -0.62 0.21 0.00 -2.33 0.00 0.00 43.42 41.42 3ia3 n LEU 129 CO -0.07 -0.61 0.66 0.00 -1.33 0.00 0.00 177.39 176.04 3ia3 n ALA 130 N -1.75 2.64 -2.96 -1.18 0.00 0.56 -4.29 120.51 113.53 3ia3 n ALA 130 Ca 0.01 -0.87 -0.39 0.00 0.00 0.00 0.00 53.44 52.20 3ia3 n ALA 130 Cb 0.18 -0.99 -0.00 0.00 0.00 0.00 0.00 19.45 18.64 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 0.71 6.14 -0.00 0.00 2.88 -0.51 -4.69 113.62 118.16 3ia3 n SER 131 Ca 0.15 -3.52 0.06 0.00 -1.33 0.00 0.00 58.87 54.23 3ia3 n SER 131 Cb 0.48 -1.09 -0.07 0.00 -0.75 0.00 0.00 64.21 62.78 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 0.72 0.00 -3.89 2.46 3.14 -1.26 -4.32 118.33 115.18 3ia3 n VAL 132 Ca 0.33 -0.22 -0.36 0.00 -2.96 0.00 0.00 64.34 61.12 3ia3 n VAL 132 Cb 0.33 0.99 -0.07 0.00 -1.06 0.00 0.00 33.84 34.03 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 -2.14 6.25 0.28 6.55 1.04 -1.26 -4.32 113.70 120.10 3ia3 s SER 133 Ca 0.04 0.39 -0.27 0.00 0.48 0.00 0.00 55.95 56.60 3ia3 s SER 133 Cb 0.09 -2.03 -0.15 0.00 0.10 0.00 0.00 66.02 64.03 3ia3 s SER 133 CO 0.49 0.36 0.68 0.41 0.98 0.00 0.00 173.24 176.16 3ia3 n THR 134 N 2.32 1.90 -5.24 2.02 -1.04 -1.26 -4.98 114.28 108.00 3ia3 n THR 134 Ca -0.19 -0.50 -0.31 0.00 -2.04 0.00 0.00 64.05 61.01 3ia3 n THR 134 Cb 0.54 -0.45 -0.17 0.00 -1.82 0.00 0.00 70.33 68.44 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 -1.13 2.02 0.00 12.58 1.01 -1.26 -5.12 120.40 128.50 3ia3 s VAL 135 Ca 0.62 -1.04 0.00 0.00 0.00 0.00 0.00 61.98 61.56 3ia3 s VAL 135 Cb -0.78 -1.72 0.00 0.00 0.00 0.00 0.00 36.38 33.88 3ia3 s VAL 135 CO 0.58 0.56 0.08 0.18 0.00 0.00 0.00 175.10 176.50