#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mc3 s ILE 17 N 0.00 -0.09 -0.09 5.09 -1.09 0.01 -5.17 121.20 119.86 3mc3 s ILE 17 Ca 0.00 0.00 0.01 0.00 -2.23 0.00 0.00 60.65 58.43 3mc3 s ILE 17 Cb 0.00 -1.00 -0.02 0.00 -1.58 0.00 0.00 42.46 39.86 3mc3 s ILE 17 CO 0.00 0.00 -0.10 -0.22 -1.23 0.00 0.00 174.94 173.39 3mc3 s LEU 18 N 1.50 2.96 -0.11 2.97 2.96 -0.60 -1.27 118.68 127.09 3mc3 s LEU 18 Ca -0.07 -0.16 0.02 0.00 -0.22 0.00 0.00 54.13 53.70 3mc3 s LEU 18 Cb -0.04 -1.65 0.01 0.00 0.50 0.00 0.00 46.19 45.02 3mc3 s LEU 18 CO -0.14 0.28 -0.16 -0.63 -1.32 0.00 0.00 176.35 174.38 3mc3 s ILE 19 N -0.34 1.54 -0.22 6.68 1.01 0.14 -0.79 121.20 129.22 3mc3 s ILE 19 Ca 0.04 -0.67 -0.07 0.00 0.00 0.00 0.00 60.65 59.94 3mc3 s ILE 19 Cb -0.13 -1.39 -0.03 0.00 0.01 0.00 0.00 42.46 40.92 3mc3 s ILE 19 CO 0.02 0.45 0.07 -0.69 0.00 0.00 0.00 174.94 174.79 3mc3 s VAL 20 N 0.89 4.52 -0.22 2.92 1.01 0.15 -0.50 120.40 129.17 3mc3 s VAL 20 Ca -0.08 -0.11 -0.04 0.00 0.00 0.00 0.00 61.98 61.74 3mc3 s VAL 20 Cb -0.15 -3.08 -0.01 0.00 0.00 0.00 0.00 36.38 33.14 3mc3 s VAL 20 CO -0.00 0.39 -0.03 -0.69 0.00 0.00 0.00 175.10 174.77 3mc3 s VAL 21 N 1.08 3.53 -0.34 2.92 1.01 0.03 -0.89 120.40 127.73 3mc3 s VAL 21 Ca 0.04 -0.44 0.03 0.00 0.00 0.00 0.00 61.98 61.61 3mc3 s VAL 21 Cb -0.14 -2.61 0.01 0.00 0.00 0.00 0.00 36.38 33.64 3mc3 s VAL 21 CO 0.03 0.41 0.50 0.35 0.00 0.00 0.00 175.10 176.39 3mc3 n THR 22 N 4.76 0.00 -4.19 3.92 -2.24 -1.20 -4.29 114.28 111.05 3mc3 n THR 22 Ca -0.18 -0.49 -0.26 0.00 -2.27 0.00 0.00 64.05 60.85 3mc3 n THR 22 Cb 0.51 1.05 -0.07 0.00 -2.10 0.00 0.00 70.33 69.72 3mc3 n THR 22 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 3mc3 s HIS 23 N -0.48 2.89 0.00 4.78 3.76 -1.26 -3.33 115.29 121.65 3mc3 s HIS 23 Ca 0.03 -0.12 0.00 0.00 -0.15 0.00 0.00 55.06 54.82 3mc3 s HIS 23 Cb 0.03 -1.40 0.00 0.00 1.11 0.00 0.00 32.58 32.32 3mc3 s HIS 23 CO 0.06 0.52 0.00 0.41 -0.85 0.00 0.00 174.74 174.88 3mc3 n GLY 24 N -0.18 6.23 0.29 -2.22 0.00 -1.26 -3.12 105.19 104.93 3mc3 n GLY 24 Ca -0.09 -2.02 0.20 0.00 0.00 0.00 0.00 46.02 44.10 3mc3 n GLY 24 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3mc3 h PRO 25 N 0.00 0.00 0.00 1.61 0.11 -1.96 -0.90 132.00 130.86 3mc3 h PRO 25 Ca 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.11 3mc3 h PRO 25 Cb 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.11 3mc3 h PRO 25 CO 0.00 0.00 -0.00 1.05 -0.21 0.00 0.00 178.00 178.84 3mc3 h GLU 26 N 0.00 0.00 -1.58 1.05 9.09 -2.03 -3.25 114.58 117.86 3mc3 h GLU 26 Ca 0.00 0.00 -0.46 0.00 0.05 0.00 0.00 59.36 58.95 3mc3 h GLU 26 Cb 0.06 0.00 -0.34 0.00 -1.65 0.00 0.00 28.75 26.82 3mc3 h GLU 26 CO 0.00 0.00 -1.01 -3.47 0.05 0.00 0.00 179.01 174.58 3mc3 n ASP 27 N -3.09 -0.15 0.14 3.06 -0.08 -0.35 -5.00 116.55 111.09 3mc3 n ASP 27 Ca -0.02 -2.99 0.05 0.00 -1.51 0.00 0.00 54.79 50.32 3mc3 n ASP 27 Cb 0.13 -0.10 0.51 0.00 2.34 0.00 0.00 41.12 44.01 3mc3 n ASP 27 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 3mc3 h LEU 28 N 3.48 0.20 -2.15 -2.67 5.85 -1.59 -1.02 115.31 117.42 3mc3 h LEU 28 Ca 0.04 -0.01 0.06 0.00 0.84 0.00 0.00 57.88 58.81 3mc3 h LEU 28 Cb 0.96 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.93 3mc3 h LEU 28 CO 0.43 0.19 0.19 0.44 -0.34 0.00 0.00 178.44 179.35 3mc3 h ASP 29 N 0.23 0.00 -0.35 1.25 3.32 -1.92 0.34 116.42 119.29 3mc3 h ASP 29 Ca 0.06 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.11 3mc3 h ASP 29 Cb 0.06 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.61 3mc3 h ASP 29 CO -0.01 0.00 0.00 0.54 -1.72 0.00 0.00 179.24 178.05 3mc3 n ARG 30 N -4.06 2.04 -0.01 3.56 1.74 -0.39 -4.02 116.66 115.52 3mc3 n ARG 30 Ca 0.02 -1.59 0.06 0.00 -0.77 0.00 0.00 57.85 55.57 3mc3 n ARG 30 Cb 0.33 -1.40 -0.09 0.00 -1.02 0.00 0.00 32.46 30.27 3mc3 n ARG 30 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 3mc3 n THR 31 N 0.79 0.00 0.06 0.55 -2.24 0.10 -4.55 114.28 108.99 3mc3 n THR 31 Ca 0.16 -0.27 -0.12 0.00 -2.27 0.00 0.00 64.05 61.55 3mc3 n THR 31 Cb 0.41 0.23 -0.09 0.00 -2.10 0.00 0.00 70.33 68.79 3mc3 n THR 31 CO 0.00 0.00 0.00 1.88 -0.57 0.00 0.00 175.07 176.38 3mc3 h TYR 32 N 0.00 -0.18 -0.16 4.78 0.05 -1.67 -3.26 116.97 116.53 3mc3 h TYR 32 Ca 0.00 -0.00 0.05 0.00 0.05 0.00 0.00 58.73 58.82 3mc3 h TYR 32 Cb 0.54 0.06 -0.05 0.00 1.01 0.00 0.00 36.73 38.29 3mc3 h TYR 32 CO 0.00 0.24 -0.18 0.00 -1.05 0.00 0.00 178.16 177.17 3mc3 h ALA 33 N 0.04 -0.09 -0.94 3.88 0.00 -1.83 -0.04 119.26 120.28 3mc3 h ALA 33 Ca -0.02 0.06 0.04 0.00 0.00 0.00 0.00 54.91 54.99 3mc3 h ALA 33 Cb 0.50 0.37 -0.06 0.00 0.00 0.00 0.00 17.79 18.60 3mc3 h ALA 33 CO 0.03 -0.63 0.61 -1.00 0.00 0.00 0.00 179.25 178.27 3mc3 h PRO 34 N -0.22 1.12 -0.02 0.00 0.13 -1.80 -2.57 132.00 128.65 3mc3 h PRO 34 Ca 0.11 -0.07 -0.21 0.00 -0.87 0.00 0.00 66.00 64.96 3mc3 h PRO 34 Cb 0.37 -0.25 -0.00 0.00 0.13 0.00 0.00 31.00 31.25 3mc3 h PRO 34 CO -0.28 0.74 -0.87 -0.07 -0.23 0.00 0.00 178.00 177.29 3mc3 h LEU 35 N 1.16 0.44 -1.95 1.56 -0.00 -1.45 -1.54 115.31 113.54 3mc3 h LEU 35 Ca 0.38 -0.34 0.00 0.00 -0.00 0.00 0.00 57.88 57.92 3mc3 h LEU 35 Cb 0.05 -0.13 0.00 0.00 -0.00 0.00 0.00 40.66 40.58 3mc3 h LEU 35 CO -0.12 1.12 0.00 0.33 -0.00 0.00 0.00 178.44 179.77 3mc3 n PHE 36 N -3.74 0.00 0.00 1.13 7.35 -0.09 -2.30 117.46 119.81 3mc3 n PHE 36 Ca -0.05 -0.06 0.00 0.00 -0.76 0.00 0.00 57.45 56.58 3mc3 n PHE 36 Cb 0.80 -0.11 0.00 0.00 0.35 0.00 0.00 39.48 40.51 3mc3 n PHE 36 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3mc3 n ALA 38 N 0.91 0.00 -0.21 3.13 0.00 -0.58 -1.22 120.51 122.54 3mc3 n ALA 38 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 3mc3 n ALA 38 Cb 0.06 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.54 3mc3 n ALA 38 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 3mc3 h SER 39 N 0.00 0.88 -0.16 0.00 0.02 -1.75 -1.29 113.55 111.26 3mc3 h SER 39 Ca 0.00 -0.22 0.01 0.00 -0.84 0.00 0.00 61.79 60.74 3mc3 h SER 39 Cb 0.00 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.30 3mc3 h SER 39 CO 0.00 0.87 0.08 0.40 -1.14 0.00 0.00 176.83 177.03 3mc3 h ILE 40 N 0.86 1.00 -0.42 3.27 2.04 -1.45 -0.55 117.51 122.25 3mc3 h ILE 40 Ca 0.19 -0.06 0.05 0.00 1.00 0.00 0.00 64.86 66.04 3mc3 h ILE 40 Cb 0.31 0.82 -0.04 0.00 -0.74 0.00 0.00 36.82 37.17 3mc3 h ILE 40 CO -0.00 0.03 0.17 -1.28 0.00 0.00 0.00 178.15 177.07 3mc3 h SER 41 N 0.16 0.21 -0.76 1.72 0.87 -1.80 -2.37 113.55 111.58 3mc3 h SER 41 Ca 0.06 0.04 -0.05 0.00 -1.23 0.00 0.00 61.79 60.61 3mc3 h SER 41 Cb 0.01 0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 61.95 3mc3 h SER 41 CO -0.04 0.16 0.28 0.00 -0.53 0.00 0.00 176.83 176.70 3mc3 h ALA 42 N 1.26 0.99 0.00 6.23 0.00 -1.05 -2.64 119.26 124.04 3mc3 h ALA 42 Ca 0.19 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3mc3 h ALA 42 Cb 0.15 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.65 3mc3 h ALA 42 CO -0.17 0.63 0.00 0.43 0.00 0.00 0.00 179.25 180.14 3mc3 n SER 43 N -4.30 0.99 -0.99 0.00 7.64 -0.23 -3.99 113.62 112.75 3mc3 n SER 43 Ca 0.06 -1.27 0.01 0.00 1.01 0.00 0.00 58.87 58.69 3mc3 n SER 43 Cb 0.20 -0.21 -0.00 0.00 -1.01 0.00 0.00 64.21 63.19 3mc3 n SER 43 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3mc3 n GLU 45 N 1.92 0.00 -3.37 1.43 -0.58 -1.17 -5.10 120.64 113.77 3mc3 n GLU 45 Ca 0.00 -1.32 -0.38 0.00 -0.42 0.00 0.00 57.16 55.04 3mc3 n GLU 45 Cb 0.09 -0.10 -0.06 0.00 -0.57 0.00 0.00 31.44 30.80 3mc3 n GLU 45 CO 0.00 0.00 0.00 0.71 -0.48 0.00 0.00 177.13 177.36 3mc3 s TYR 46 N 0.00 3.71 -0.19 -0.32 2.02 -1.00 -5.03 117.35 116.54 3mc3 s TYR 46 Ca 0.15 1.08 -0.29 0.00 -0.37 0.00 0.00 57.07 57.64 3mc3 s TYR 46 Cb 0.17 -2.43 -0.03 0.00 -0.40 0.00 0.00 41.96 39.27 3mc3 s TYR 46 CO -0.07 0.52 1.57 -2.00 -1.57 0.00 0.00 175.55 174.00 3mc3 s GLU 47 N -0.72 3.91 -0.07 -0.62 2.12 -1.26 -4.12 118.70 117.93 3mc3 s GLU 47 Ca 0.26 1.74 0.05 0.00 0.36 0.00 0.00 54.97 57.37 3mc3 s GLU 47 Cb -0.17 -3.99 -0.00 0.00 0.26 0.00 0.00 34.13 30.22 3mc3 s GLU 47 CO 0.15 -1.15 -0.22 0.99 -0.54 0.00 0.00 175.26 174.49 3mc3 s THR 48 N 4.78 1.85 0.08 -1.70 2.01 -1.26 -0.81 115.64 120.59 3mc3 s THR 48 Ca 0.69 -0.93 0.07 0.00 0.31 0.00 0.00 61.69 61.84 3mc3 s THR 48 Cb -0.26 -1.59 -0.03 0.00 0.01 0.00 0.00 72.50 70.63 3mc3 s THR 48 CO 0.27 0.52 -0.19 -0.44 -0.69 0.00 0.00 174.62 174.09 3mc3 s SER 49 N 0.16 2.26 -0.07 3.53 0.01 -0.40 -4.48 113.70 114.71 3mc3 s SER 49 Ca -0.11 -0.63 0.05 0.00 1.31 0.00 0.00 55.95 56.57 3mc3 s SER 49 Cb -0.15 -0.12 -0.01 0.00 0.21 0.00 0.00 66.02 65.95 3mc3 s SER 49 CO 0.06 0.04 -0.24 -0.69 0.41 0.00 0.00 173.24 172.81 3mc3 s VAL 50 N -1.12 2.00 -0.22 3.43 1.01 -1.26 -0.69 120.40 123.57 3mc3 s VAL 50 Ca 0.04 -1.02 0.01 0.00 0.00 0.00 0.00 61.98 61.01 3mc3 s VAL 50 Cb -0.10 -1.71 0.03 0.00 0.00 0.00 0.00 36.38 34.61 3mc3 s VAL 50 CO 0.03 0.55 -0.15 0.12 0.00 0.00 0.00 175.10 175.66 3mc3 s PHE 51 N 0.01 2.97 -0.03 5.22 2.19 0.34 -0.96 117.98 127.72 3mc3 s PHE 51 Ca -0.08 -1.80 -0.10 0.00 0.33 0.00 0.00 56.93 55.28 3mc3 s PHE 51 Cb -0.15 -1.95 -0.05 0.00 -1.31 0.00 0.00 43.02 39.56 3mc3 s PHE 51 CO 0.05 -0.81 0.28 -0.06 1.83 0.00 0.00 175.22 176.52 3mc3 s PHE 52 N 1.25 3.64 0.00 10.12 0.40 0.01 -0.79 117.98 132.61 3mc3 s PHE 52 Ca 0.00 0.72 0.00 0.00 -0.60 0.00 0.00 56.93 57.05 3mc3 s PHE 52 Cb -0.16 -2.09 0.00 0.00 0.51 0.00 0.00 43.02 41.29 3mc3 s PHE 52 CO -0.09 0.66 0.00 -0.89 0.70 0.00 0.00 175.22 175.60 3mc3 n ILE 54 N 1.65 0.00 0.00 0.64 5.41 -1.26 -4.42 119.36 121.37 3mc3 n ILE 54 Ca -0.15 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.60 3mc3 n ILE 54 Cb 0.53 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.46 3mc3 n ILE 54 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 3mc3 n GLY 56 N 0.00 0.41 2.45 7.39 0.00 -1.18 -4.64 105.19 109.61 3mc3 n GLY 56 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3mc3 n GLY 56 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3mc3 n PRO 57 N 0.00 0.00 0.00 1.61 -0.02 -1.26 -4.09 135.00 131.24 3mc3 n PRO 57 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3mc3 n PRO 57 Cb 0.00 -1.42 0.00 0.00 -0.02 0.00 0.00 33.50 32.06 3mc3 n PRO 57 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3mc3 n LEU 59 N 2.78 0.00 -0.97 2.45 4.77 -1.26 -3.47 117.00 121.31 3mc3 n LEU 59 Ca 0.00 0.00 0.10 0.00 -0.03 0.00 0.00 56.01 56.08 3mc3 n LEU 59 Cb 0.00 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.26 3mc3 n LEU 59 CO 0.21 0.00 0.64 0.18 -1.33 0.00 0.00 177.39 177.09 3mc3 n LEU 60 N 0.00 3.13 0.00 2.23 4.77 -1.26 -4.77 117.00 121.10 3mc3 n LEU 60 Ca 0.00 -1.46 0.00 0.00 -0.03 0.00 0.00 56.01 54.52 3mc3 n LEU 60 Cb 0.00 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 40.90 3mc3 n LEU 60 CO 0.00 0.67 0.00 -0.67 -1.33 0.00 0.00 177.39 176.06 3mc3 n ASP 61 N 1.22 0.00 0.00 -1.43 2.03 -1.23 -0.72 116.55 116.43 3mc3 n ASP 61 Ca 0.16 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.47 3mc3 n ASP 61 Cb 0.53 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.93 3mc3 n ASP 61 CO 0.00 0.00 0.00 1.87 -1.92 0.00 0.00 177.20 177.15 3mc3 n TRP 64 N 0.00 0.00 -0.20 -0.67 -0.00 -1.26 -4.59 117.44 110.72 3mc3 n TRP 64 Ca 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 57.50 57.44 3mc3 n TRP 64 Cb 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 31.31 31.34 3mc3 n TRP 64 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 177.69 179.65 3mc3 h GLN 65 N 0.00 0.78 -0.25 5.87 4.20 -1.93 -0.64 115.11 123.15 3mc3 h GLN 65 Ca 0.00 -0.06 0.05 0.00 0.06 0.00 0.00 58.65 58.70 3mc3 h GLN 65 Cb 0.00 -0.17 -0.05 0.00 0.30 0.00 0.00 27.48 27.56 3mc3 h GLN 65 CO 0.00 0.54 -0.09 0.93 -0.67 0.00 0.00 178.83 179.54 3mc3 h GLU 66 N 0.79 -0.04 -0.35 1.46 5.08 -2.00 0.11 114.58 119.64 3mc3 h GLU 66 Ca 0.21 0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.63 3mc3 h GLU 66 Cb -0.06 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.16 3mc3 h GLU 66 CO -0.04 -0.03 0.06 0.93 -1.00 0.00 0.00 179.01 178.93 3mc3 h GLU 67 N -0.04 0.18 -0.33 2.33 5.08 -1.85 -2.94 114.58 117.00 3mc3 h GLU 67 Ca 0.12 -0.01 -0.12 0.00 -1.00 0.00 0.00 59.36 58.35 3mc3 h GLU 67 Cb 0.23 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 3mc3 h GLU 67 CO -0.28 0.12 -0.30 0.93 -1.00 0.00 0.00 179.01 178.48 3mc3 h GLU 68 N 0.18 0.70 -4.92 2.33 4.39 -0.79 -3.42 114.58 113.05 3mc3 h GLU 68 Ca 0.16 -0.31 -0.51 0.00 0.34 0.00 0.00 59.36 59.04 3mc3 h GLU 68 Cb 0.19 -0.02 0.10 0.00 -0.10 0.00 0.00 28.75 28.92 3mc3 h GLU 68 CO -0.22 0.92 1.37 0.54 -1.16 0.00 0.00 179.01 180.45 3mc3 n ARG 69 N -4.08 0.39 -4.45 2.33 1.74 -0.00 -4.58 116.66 108.01 3mc3 n ARG 69 Ca -0.01 -1.33 -0.21 0.00 -0.77 0.00 0.00 57.85 55.53 3mc3 n ARG 69 Cb 0.47 -2.83 -0.11 0.00 -1.02 0.00 0.00 32.46 28.97 3mc3 n ARG 69 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 3mc3 s GLY 72 N 6.77 2.05 0.00 -0.13 0.00 -1.26 -5.07 107.32 109.68 3mc3 s GLY 72 Ca 0.68 -2.05 0.00 0.00 0.00 0.00 0.00 44.72 43.35 3mc3 s GLY 72 CO 0.27 -1.81 0.00 0.61 0.00 0.00 0.00 173.10 172.17 3mc3 n GLY 73 N -0.68 0.56 3.55 0.20 0.00 -1.26 -4.99 105.19 102.58 3mc3 n GLY 73 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 3mc3 n GLY 73 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3mc3 s ASN 74 N -2.20 6.40 0.45 1.61 3.84 -1.26 -4.95 114.94 118.82 3mc3 s ASN 74 Ca 0.00 -0.04 0.20 0.00 0.21 0.00 0.00 52.86 53.22 3mc3 s ASN 74 Cb 0.00 -2.34 1.07 0.00 -0.55 0.00 0.00 41.25 39.43 3mc3 s ASN 74 CO 0.00 -0.72 1.95 -0.65 -2.79 0.00 0.00 177.10 174.89 3mc3 h PRO 75 N 8.69 0.00 -0.40 0.43 0.11 -1.99 -2.23 132.00 136.61 3mc3 h PRO 75 Ca -0.26 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.84 3mc3 h PRO 75 Cb 1.10 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.19 3mc3 h PRO 75 CO 0.88 0.23 0.20 0.35 -0.21 0.00 0.00 178.00 179.45 3mc3 h PHE 76 N 0.00 0.56 -0.84 0.65 3.57 -1.91 -0.97 116.94 117.99 3mc3 h PHE 76 Ca -0.00 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.47 3mc3 h PHE 76 Cb 0.48 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.00 3mc3 h PHE 76 CO 0.00 0.46 0.50 0.82 -2.23 0.00 0.00 178.31 177.86 3mc3 h ILE 77 N 0.51 1.24 0.01 1.41 1.08 -1.84 0.26 117.51 120.17 3mc3 h ILE 77 Ca 0.14 -0.53 0.01 0.00 -0.39 0.00 0.00 64.86 64.09 3mc3 h ILE 77 Cb 0.10 0.06 -0.02 0.00 -3.07 0.00 0.00 36.82 33.89 3mc3 h ILE 77 CO -0.02 0.25 -0.07 -0.74 -0.69 0.00 0.00 178.15 176.88 3mc3 h HIS 78 N 1.16 -0.17 -0.04 1.37 2.76 -1.12 -0.94 115.15 118.16 3mc3 h HIS 78 Ca 0.30 0.01 -0.17 0.00 -2.20 0.00 0.00 60.37 58.31 3mc3 h HIS 78 Cb -0.04 0.08 -0.01 0.00 1.55 0.00 0.00 27.41 28.99 3mc3 h HIS 78 CO -0.00 -0.11 -0.71 0.74 -1.30 0.00 0.00 177.93 176.55 3mc3 h PHE 79 N -0.13 0.29 -0.11 5.26 0.04 -0.86 -3.03 116.94 118.40 3mc3 h PHE 79 Ca 0.03 -0.13 0.03 0.00 2.80 0.00 0.00 57.97 60.69 3mc3 h PHE 79 Cb 0.16 -0.04 -0.03 0.00 2.20 0.00 0.00 35.95 38.23 3mc3 h PHE 79 CO -0.14 0.85 -0.07 0.35 -0.60 0.00 0.00 178.31 178.71 3mc3 h PHE 80 N 0.14 -0.17 0.00 -0.55 3.57 -0.37 -0.82 116.94 118.75 3mc3 h PHE 80 Ca -0.02 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.49 3mc3 h PHE 80 Cb 1.27 0.09 0.00 0.00 2.79 0.00 0.00 35.95 40.10 3mc3 h PHE 80 CO 0.02 -0.11 0.00 -0.25 -2.23 0.00 0.00 178.31 175.74 3mc3 n ASP 81 N -5.21 0.45 -0.85 0.41 8.00 -0.37 -4.69 116.55 114.29 3mc3 n ASP 81 Ca -0.04 -0.34 0.00 0.00 0.71 0.00 0.00 54.79 55.12 3mc3 n ASP 81 Cb 0.13 -0.08 0.00 0.00 -0.02 0.00 0.00 41.12 41.15 3mc3 n ASP 81 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3mc3 n ALA 83 N 0.83 -0.21 0.00 2.24 0.00 -0.32 -4.65 120.51 118.41 3mc3 n ALA 83 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3mc3 n ALA 83 Cb 0.08 -0.14 0.00 0.00 0.00 0.00 0.00 19.45 19.38 3mc3 n ALA 83 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3mc3 n GLU 85 N -0.67 0.00 -0.09 0.00 1.02 -1.26 -1.47 120.64 118.16 3mc3 n GLU 85 Ca 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 57.16 57.20 3mc3 n GLU 85 Cb 0.10 0.00 0.23 0.00 -0.02 0.00 0.00 31.44 31.75 3mc3 n GLU 85 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3mc3 n ASN 86 N 0.00 1.10 0.00 1.62 5.03 -1.26 -4.92 115.26 116.84 3mc3 n ASN 86 Ca 0.00 -1.84 0.00 0.00 0.87 0.00 0.00 54.58 53.61 3mc3 n ASN 86 Cb 0.00 -0.11 0.00 0.00 -1.02 0.00 0.00 39.78 38.65 3mc3 n ASN 86 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3mc3 n GLY 87 N 0.90 0.43 0.00 7.41 0.00 -1.06 -4.86 105.19 108.01 3mc3 n GLY 87 Ca 0.10 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.30 3mc3 n GLY 87 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3mc3 n VAL 88 N -2.97 0.00 -3.64 1.61 0.31 -0.55 -4.84 118.33 108.26 3mc3 n VAL 88 Ca 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 64.34 64.30 3mc3 n VAL 88 Cb 0.00 -0.87 -0.05 0.00 -0.91 0.00 0.00 33.84 32.01 3mc3 n VAL 88 CO 0.00 0.00 0.00 -0.31 -1.32 0.00 0.00 176.83 175.20 3mc3 s TYR 91 N 0.00 -0.06 0.00 3.52 1.51 -0.13 -4.93 117.35 117.26 3mc3 s TYR 91 Ca 0.00 0.13 0.00 0.00 -1.01 0.00 0.00 57.07 56.19 3mc3 s TYR 91 Cb 0.00 0.49 0.00 0.00 -0.11 0.00 0.00 41.96 42.34 3mc3 s TYR 91 CO 0.00 -0.05 0.00 1.55 -1.11 0.00 0.00 175.55 175.94 3mc3 n VAL 92 N 0.90 0.00 0.00 0.71 3.14 -0.04 -0.81 118.33 122.23 3mc3 n VAL 92 Ca -0.04 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.34 3mc3 n VAL 92 Cb 0.58 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.36 3mc3 n VAL 92 CO 0.00 0.00 0.00 0.52 -6.46 0.00 0.00 176.83 170.89 3mc3 n VAL 94 N 0.00 0.00 -0.22 1.55 0.31 0.72 -1.58 118.33 119.11 3mc3 n VAL 94 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.28 3mc3 n VAL 94 Cb 0.00 -0.28 0.12 0.00 -0.91 0.00 0.00 33.84 32.77 3mc3 n VAL 94 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 3mc3 h GLN 95 N 0.00 1.04 -0.26 5.55 7.50 -1.97 -2.77 115.11 124.21 3mc3 h GLN 95 Ca 0.00 -0.21 -0.05 0.00 0.50 0.00 0.00 58.65 58.90 3mc3 h GLN 95 Cb 0.52 -0.16 -0.01 0.00 0.05 0.00 0.00 27.48 27.88 3mc3 h GLN 95 CO 0.00 0.88 -0.02 0.77 -1.50 0.00 0.00 178.83 178.97 3mc3 h SER 96 N 1.01 0.47 0.00 1.46 0.02 -1.94 0.22 113.55 114.78 3mc3 h SER 96 Ca 0.22 -0.33 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3mc3 h SER 96 Cb 0.27 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.68 3mc3 h SER 96 CO -0.01 0.68 0.04 -0.11 -1.14 0.00 0.00 176.83 176.29 3mc3 n LEU 97 N -4.60 0.00 0.00 5.07 7.94 -1.04 -1.00 117.00 123.37 3mc3 n LEU 97 Ca -0.03 0.09 0.00 0.00 -1.11 0.00 0.00 56.01 54.95 3mc3 n LEU 97 Cb 0.26 -0.09 0.00 0.00 0.53 0.00 0.00 43.42 44.13 3mc3 n LEU 97 CO 0.38 -0.09 0.00 0.47 -1.11 0.00 0.00 177.39 177.05 3mc3 n ASP 99 N -0.97 0.00 0.00 1.96 8.00 0.06 -2.50 116.55 123.10 3mc3 n ASP 99 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 3mc3 n ASP 99 Cb 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.14 3mc3 n ASP 99 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3mc3 n HIS 102 N -0.05 -3.36 -0.10 0.00 -0.00 -1.04 -5.17 115.22 105.51 3mc3 n HIS 102 Ca 0.00 1.35 -0.13 0.00 -0.00 0.00 0.00 57.72 58.93 3mc3 n HIS 102 Cb 0.00 -4.03 -0.14 0.00 -0.00 0.00 0.00 29.99 25.82 3mc3 n HIS 102 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.34 176.73 3mc3 n GLU 105 N -0.44 0.68 0.18 -0.41 1.02 -1.26 -5.18 120.64 115.23 3mc3 n GLU 105 Ca 0.11 0.09 0.14 0.00 -0.02 0.00 0.00 57.16 57.48 3mc3 n GLU 105 Cb 0.45 -1.56 0.55 0.00 -0.02 0.00 0.00 31.44 30.86 3mc3 n GLU 105 CO 0.00 0.00 0.00 0.22 1.18 0.00 0.00 177.13 178.53 3mc3 h ASP 106 N 0.01 0.00 1.11 1.62 3.58 -2.03 -2.85 116.42 117.85 3mc3 h ASP 106 Ca -0.53 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.92 3mc3 h ASP 106 Cb 2.09 0.00 0.00 0.00 1.72 0.00 0.00 39.33 43.14 3mc3 h ASP 106 CO -0.00 0.00 0.00 0.47 -2.88 0.00 0.00 179.24 176.83 3mc3 n ASP 107 N -2.53 0.61 -4.72 2.28 8.00 -1.26 -4.81 116.55 114.11 3mc3 n ASP 107 Ca 0.02 0.59 -0.42 0.00 0.71 0.00 0.00 54.79 55.69 3mc3 n ASP 107 Cb 0.27 -0.74 -0.04 0.00 -0.02 0.00 0.00 41.12 40.59 3mc3 n ASP 107 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3mc3 s VAL 108 N -3.15 4.62 0.68 2.53 1.01 -1.08 -4.19 120.40 120.82 3mc3 s VAL 108 Ca 0.09 2.01 -0.17 0.00 0.00 0.00 0.00 61.98 63.91 3mc3 s VAL 108 Cb 0.12 -4.29 -0.02 0.00 0.00 0.00 0.00 36.38 32.20 3mc3 s VAL 108 CO 0.50 0.23 0.96 1.33 0.00 0.00 0.00 175.10 178.12 3mc3 n VAL 109 N 3.36 3.26 -1.86 2.92 0.24 0.10 -4.92 118.33 121.44 3mc3 n VAL 109 Ca 0.04 -0.43 -0.34 0.00 -2.04 0.00 0.00 64.34 61.57 3mc3 n VAL 109 Cb 0.50 -1.12 0.04 0.00 -1.47 0.00 0.00 33.84 31.79 3mc3 n VAL 109 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3mc3 s GLU 110 N -3.11 2.82 0.00 7.34 2.02 -1.26 -3.70 118.70 122.81 3mc3 s GLU 110 Ca 0.75 1.63 0.00 0.00 0.02 0.00 0.00 54.97 57.36 3mc3 s GLU 110 Cb -0.37 -1.93 0.00 0.00 0.10 0.00 0.00 34.13 31.93 3mc3 s GLU 110 CO 0.49 -1.28 0.00 0.41 0.02 0.00 0.00 175.26 174.90 3mc3 n GLY 111 N 0.08 0.75 3.70 -1.39 0.00 -1.26 -5.05 105.19 102.01 3mc3 n GLY 111 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 3mc3 n GLY 111 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3mc3 s ILE 112 N -2.56 5.11 -0.18 -0.61 -1.09 -1.24 -4.95 121.20 115.69 3mc3 s ILE 112 Ca 0.00 0.08 -0.29 0.00 -2.23 0.00 0.00 60.65 58.21 3mc3 s ILE 112 Cb 0.00 -3.31 0.00 0.00 -1.58 0.00 0.00 42.46 37.57 3mc3 s ILE 112 CO 0.00 0.46 1.02 -1.61 -1.23 0.00 0.00 174.94 173.59 3mc3 s GLU 113 N 0.25 4.33 -0.24 2.79 2.02 -1.26 -4.88 118.70 121.72 3mc3 s GLU 113 Ca 0.06 1.37 -0.24 0.00 0.02 0.00 0.00 54.97 56.18 3mc3 s GLU 113 Cb -0.12 -3.60 -0.01 0.00 0.10 0.00 0.00 34.13 30.51 3mc3 s GLU 113 CO -0.01 -0.49 0.81 -0.51 0.02 0.00 0.00 175.26 175.09 3mc3 s LEU 114 N 2.68 4.09 0.06 1.80 1.02 -1.26 -0.86 118.68 126.20 3mc3 s LEU 114 Ca 0.46 1.02 0.00 0.00 0.02 0.00 0.00 54.13 55.63 3mc3 s LEU 114 Cb -0.16 -3.17 -0.04 0.00 0.02 0.00 0.00 46.19 42.84 3mc3 s LEU 114 CO 0.11 -0.49 -0.05 0.68 0.02 0.00 0.00 176.35 176.63 3mc3 s VAL 115 N 2.74 0.39 0.77 -1.59 -7.23 -0.61 -4.96 120.40 109.92 3mc3 s VAL 115 Ca 0.34 -1.74 -0.12 0.00 -1.81 0.00 0.00 61.98 58.65 3mc3 s VAL 115 Cb -0.15 -1.43 0.06 0.00 0.56 0.00 0.00 36.38 35.42 3mc3 s VAL 115 CO 0.08 -0.88 1.15 -0.83 -0.31 0.00 0.00 175.10 174.30 3mc3 s GLY 116 N -2.77 1.61 0.55 2.32 0.00 -1.26 -0.20 107.32 107.55 3mc3 s GLY 116 Ca 0.06 -0.52 0.23 0.00 0.00 0.00 0.00 44.72 44.49 3mc3 s GLY 116 CO -0.07 -0.07 2.11 -1.33 0.00 0.00 0.00 173.10 173.74 3mc3 h GLY 117 N -0.92 0.00 1.21 0.20 0.00 -2.00 -1.46 103.07 100.11 3mc3 h GLY 117 Ca -0.46 0.00 0.09 0.00 0.00 0.00 0.00 47.33 46.96 3mc3 h GLY 117 CO 0.65 0.00 0.32 1.48 0.00 0.00 0.00 176.54 178.99 3mc3 h SER 118 N 0.00 0.21 0.24 0.19 4.64 -2.01 -1.12 113.55 115.70 3mc3 h SER 118 Ca 0.09 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.36 3mc3 h SER 118 Cb 0.38 -0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 62.42 3mc3 h SER 118 CO -0.00 0.13 -0.22 0.74 -0.87 0.00 0.00 176.83 176.61 3mc3 h THR 119 N 0.24 1.12 -0.80 2.95 2.02 -1.64 -1.87 112.91 114.93 3mc3 h THR 119 Ca 0.22 -0.76 -0.03 0.00 0.77 0.00 0.00 66.41 66.60 3mc3 h THR 119 Cb 0.54 1.42 -0.04 0.00 -1.74 0.00 0.00 68.15 68.33 3mc3 h THR 119 CO -0.04 0.22 0.38 0.25 0.37 0.00 0.00 175.52 176.69 3mc3 h LEU 120 N 0.00 1.05 -0.14 2.58 5.85 -1.34 0.13 115.31 123.44 3mc3 h LEU 120 Ca -0.00 -0.14 -0.00 0.00 0.84 0.00 0.00 57.88 58.57 3mc3 h LEU 120 Cb 0.40 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.15 3mc3 h LEU 120 CO 0.03 0.90 0.07 0.40 -0.34 0.00 0.00 178.44 179.50 3mc3 h ILE 121 N 1.14 1.11 -0.05 4.05 1.08 -1.40 0.10 117.51 123.55 3mc3 h ILE 121 Ca 0.27 -0.32 0.02 0.00 -0.39 0.00 0.00 64.86 64.45 3mc3 h ILE 121 Cb 0.13 1.06 -0.02 0.00 -3.07 0.00 0.00 36.82 34.92 3mc3 h ILE 121 CO -0.03 0.10 -0.08 0.44 -0.69 0.00 0.00 178.15 177.89 3mc3 h ASP 122 N 0.12 -0.23 -1.00 1.72 3.32 -1.13 -1.74 116.42 117.48 3mc3 h ASP 122 Ca 0.05 0.04 0.01 0.00 0.02 0.00 0.00 57.03 57.15 3mc3 h ASP 122 Cb 0.10 0.11 -0.05 0.00 0.22 0.00 0.00 39.33 39.71 3mc3 h ASP 122 CO -0.01 -0.11 0.66 -0.07 -1.72 0.00 0.00 179.24 178.00 3mc3 h LEU 123 N -0.11 1.15 -0.49 1.55 3.38 -0.57 0.49 115.31 120.71 3mc3 h LEU 123 Ca 0.05 -0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.82 3mc3 h LEU 123 Cb 0.18 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 3mc3 h LEU 123 CO -0.11 0.83 -0.64 0.00 0.09 0.00 0.00 178.44 178.60 3mc3 h THR 124 N 1.36 1.36 -0.51 0.22 1.03 -0.81 -0.87 112.91 114.68 3mc3 h THR 124 Ca 0.37 -1.98 -0.08 0.00 -0.01 0.00 0.00 66.41 64.70 3mc3 h THR 124 Cb -0.16 1.97 -0.02 0.00 -1.07 0.00 0.00 68.15 68.87 3mc3 h THR 124 CO -0.08 0.60 -0.02 -0.07 -0.01 0.00 0.00 175.52 175.94 3mc3 h LEU 125 N 0.31 0.85 -0.40 0.00 3.38 -1.02 -3.10 115.31 115.34 3mc3 h LEU 125 Ca -0.01 -0.23 -0.13 0.00 0.09 0.00 0.00 57.88 57.60 3mc3 h LEU 125 Cb 1.19 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.70 3mc3 h LEU 125 CO 0.11 0.93 -0.62 -0.33 0.09 0.00 0.00 178.44 178.62 3mc3 h GLU 126 N 0.81 0.00 -7.11 1.13 5.08 -0.62 -3.45 114.58 110.42 3mc3 h GLU 126 Ca 0.15 0.00 -0.47 0.00 -1.00 0.00 0.00 59.36 58.04 3mc3 h GLU 126 Cb 0.52 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.79 3mc3 h GLU 126 CO 0.03 0.62 0.38 0.00 -1.00 0.00 0.00 179.01 179.03 3mc3 s ALA 127 N -3.19 2.87 0.08 3.43 0.00 -0.36 -4.99 121.76 119.61 3mc3 s ALA 127 Ca 0.01 0.51 -0.16 0.00 0.00 0.00 0.00 51.96 52.32 3mc3 s ALA 127 Cb 0.10 -3.23 -0.11 0.00 0.00 0.00 0.00 23.12 19.89 3mc3 s ALA 127 CO 0.75 -0.38 1.38 -0.44 0.00 0.00 0.00 175.76 177.07 3mc3 h ASP 128 N 1.28 0.69 -4.54 0.00 3.32 -1.87 -3.47 116.42 111.84 3mc3 h ASP 128 Ca -0.49 -0.50 -0.17 0.00 0.02 0.00 0.00 57.03 55.89 3mc3 h ASP 128 Cb 1.21 -0.20 -0.23 0.00 0.22 0.00 0.00 39.33 40.34 3mc3 h ASP 128 CO 0.59 1.05 -0.57 -0.13 -1.72 0.00 0.00 179.24 178.46 3mc3 s ARG 129 N -4.24 0.31 -0.06 3.56 1.81 -1.26 -5.07 118.95 114.00 3mc3 s ARG 129 Ca -0.13 -0.24 0.06 0.00 -1.72 0.00 0.00 55.73 53.70 3mc3 s ARG 129 Cb 0.08 0.13 -0.01 0.00 -0.45 0.00 0.00 34.95 34.70 3mc3 s ARG 129 CO 0.82 -0.06 -0.24 0.99 -0.68 0.00 0.00 175.30 176.13 3mc3 s THR 130 N -0.87 2.00 -0.08 0.02 2.01 -1.26 -1.56 115.64 115.89 3mc3 s THR 130 Ca -0.10 -1.03 0.00 0.00 0.31 0.00 0.00 61.69 60.88 3mc3 s THR 130 Cb -0.06 -1.70 -0.03 0.00 0.01 0.00 0.00 72.50 70.73 3mc3 s THR 130 CO 0.00 0.55 -0.07 -0.76 -0.69 0.00 0.00 174.62 173.66 3mc3 s LEU 131 N -0.05 3.15 -0.15 4.42 2.01 0.03 -4.98 118.68 123.10 3mc3 s LEU 131 Ca -0.06 -0.05 0.01 0.00 0.01 0.00 0.00 54.13 54.03 3mc3 s LEU 131 Cb -0.14 -1.69 0.00 0.00 0.01 0.00 0.00 46.19 44.37 3mc3 s LEU 131 CO 0.05 0.33 -0.18 -0.36 1.01 0.00 0.00 176.35 177.19 3mc3 s PHE 132 N -0.59 2.74 0.00 0.29 0.40 -1.26 -0.68 117.98 118.88 3mc3 s PHE 132 Ca 0.09 -1.19 0.00 0.00 -0.60 0.00 0.00 56.93 55.23 3mc3 s PHE 132 Cb -0.12 -1.87 0.00 0.00 0.51 0.00 0.00 43.02 41.55 3mc3 s PHE 132 CO 0.02 -0.55 0.37 1.19 0.70 0.00 0.00 175.22 176.95