#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3igr n VAL 3 N 0.00 0.33 -3.74 2.12 0.31 -1.26 -4.96 118.33 111.13 3igr n VAL 3 Ca 0.00 -0.37 -0.12 0.00 -0.01 0.00 0.00 64.34 63.84 3igr n VAL 3 Cb 0.00 -2.25 -0.11 0.00 -0.91 0.00 0.00 33.84 30.56 3igr n VAL 3 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 3igr s SER 4 N 7.65 -0.35 -0.02 4.52 0.15 -1.26 -3.71 113.70 120.67 3igr s SER 4 Ca 1.03 0.65 0.03 0.00 0.70 0.00 0.00 55.95 58.36 3igr s SER 4 Cb -0.51 0.61 -0.00 0.00 -1.71 0.00 0.00 66.02 64.41 3igr s SER 4 CO 0.40 -0.14 -0.11 -0.36 1.20 0.00 0.00 173.24 174.23 3igr s PHE 5 N 0.65 1.12 0.02 3.44 0.08 0.38 -4.98 117.98 118.69 3igr s PHE 5 Ca -0.04 -0.27 0.06 0.00 0.12 0.00 0.00 56.93 56.80 3igr s PHE 5 Cb -0.05 -0.77 -0.02 0.00 -0.57 0.00 0.00 43.02 41.61 3igr s PHE 5 CO -0.04 -0.09 -0.17 -1.21 -0.10 0.00 0.00 175.22 173.61 3igr s GLU 6 N 0.05 1.25 -0.17 0.44 2.02 -1.26 0.17 118.70 121.19 3igr s GLU 6 Ca -0.01 -0.75 -0.18 0.00 0.02 0.00 0.00 54.97 54.05 3igr s GLU 6 Cb -0.08 -1.27 0.05 0.00 0.10 0.00 0.00 34.13 32.93 3igr s GLU 6 CO 0.01 0.33 0.49 -0.59 0.02 0.00 0.00 175.26 175.52 3igr s PHE 7 N -0.65 -0.53 0.00 1.61 -0.12 -1.05 -5.03 117.98 112.21 3igr s PHE 7 Ca 0.05 1.25 0.00 0.00 -0.05 0.00 0.00 56.93 58.18 3igr s PHE 7 Cb -0.08 0.19 0.00 0.00 -0.63 0.00 0.00 43.02 42.51 3igr s PHE 7 CO 0.01 -0.29 0.00 0.39 -0.05 0.00 0.00 175.22 175.28 3igr n GLU 8 N 2.61 0.00 -1.02 1.99 1.02 -1.26 -0.73 120.64 123.26 3igr n GLU 8 Ca -0.14 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 56.90 3igr n GLU 8 Cb 0.57 0.00 0.17 0.00 -0.02 0.00 0.00 31.44 32.15 3igr n GLU 8 CO 0.00 0.00 0.00 -2.39 1.18 0.00 0.00 177.13 175.92 3igr n HIS 9 N 14.00 1.54 -4.40 -0.32 1.44 -1.26 -5.02 115.22 121.21 3igr n HIS 9 Ca 0.00 -1.81 -0.26 0.00 -2.01 0.00 0.00 57.72 53.64 3igr n HIS 9 Cb 0.00 -0.57 -0.10 0.00 0.12 0.00 0.00 29.99 29.43 3igr n HIS 9 CO 0.00 0.00 0.00 0.71 -2.81 0.00 0.00 176.34 174.24 3igr s TYR 10 N -3.34 2.40 -0.05 -1.40 2.02 0.09 -1.62 117.35 115.44 3igr s TYR 10 Ca 0.48 -0.31 0.02 0.00 -0.37 0.00 0.00 57.07 56.88 3igr s TYR 10 Cb 0.42 -1.14 0.02 0.00 -0.40 0.00 0.00 41.96 40.86 3igr s TYR 10 CO 0.00 0.57 -0.09 -1.14 -1.57 0.00 0.00 175.55 173.32 3igr s GLN 11 N -2.99 1.32 -0.21 -0.62 0.74 -0.48 -2.53 119.66 114.89 3igr s GLN 11 Ca 0.25 -0.29 -0.05 0.00 0.05 0.00 0.00 55.36 55.31 3igr s GLN 11 Cb -0.07 -1.15 -0.02 0.00 1.10 0.00 0.00 33.01 32.87 3igr s GLN 11 CO 0.13 -0.00 -0.01 0.08 -0.55 0.00 0.00 175.29 174.94 3igr s VAL 12 N 0.70 3.82 0.19 1.34 1.01 0.12 0.44 120.40 128.02 3igr s VAL 12 Ca -0.13 -0.35 -0.15 0.00 0.00 0.00 0.00 61.98 61.36 3igr s VAL 12 Cb -0.15 -2.74 0.01 0.00 0.00 0.00 0.00 36.38 33.51 3igr s VAL 12 CO 0.02 0.42 0.45 0.00 0.00 0.00 0.00 175.10 175.99 3igr s ARG 13 N 1.21 1.33 0.33 2.72 1.70 -0.65 -0.47 118.95 125.12 3igr s ARG 13 Ca 0.03 -0.99 -0.29 0.00 -0.47 0.00 0.00 55.73 54.02 3igr s ARG 13 Cb -0.15 0.48 -0.10 0.00 -0.57 0.00 0.00 34.95 34.61 3igr s ARG 13 CO 0.01 -0.55 1.31 -0.51 -1.08 0.00 0.00 175.30 174.49 3igr s LEU 14 N -2.91 4.42 0.52 -1.89 1.43 -1.24 -0.34 118.68 118.67 3igr s LEU 14 Ca 0.12 2.69 -0.22 0.00 -1.03 0.00 0.00 54.13 55.70 3igr s LEU 14 Cb 0.00 -3.65 -0.06 0.00 0.03 0.00 0.00 46.19 42.52 3igr s LEU 14 CO -0.01 -0.55 1.27 -0.51 0.23 0.00 0.00 176.35 176.78 3igr s ILE 15 N -1.09 2.52 0.33 -0.59 2.07 0.13 -4.76 121.20 119.81 3igr s ILE 15 Ca 0.49 0.38 0.08 0.00 -1.41 0.00 0.00 60.65 60.20 3igr s ILE 15 Cb -0.40 -3.19 -0.06 0.00 0.13 0.00 0.00 42.46 38.94 3igr s ILE 15 CO 0.53 -0.01 -0.06 -0.54 -1.91 0.00 0.00 174.94 172.94 3igr s LYS 16 N -2.89 1.76 0.32 3.50 1.02 -1.26 -5.00 119.74 117.19 3igr s LYS 16 Ca 0.69 -1.92 0.00 0.00 0.02 0.00 0.00 55.97 54.77 3igr s LYS 16 Cb -0.35 -1.50 0.52 0.00 -0.52 0.00 0.00 37.83 35.98 3igr s LYS 16 CO 0.41 0.07 1.95 0.66 -0.92 0.00 0.00 175.35 177.52 3igr h SER 17 N 2.06 0.80 0.22 2.83 4.64 -1.97 -1.65 113.55 120.49 3igr h SER 17 Ca -0.42 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 3igr h SER 17 Cb 1.24 -0.20 0.00 0.00 -0.31 0.00 0.00 62.40 63.13 3igr h SER 17 CO 0.71 0.63 0.00 -1.54 -0.87 0.00 0.00 176.83 175.76 3igr n SER 18 N -4.39 0.00 -0.20 4.97 3.41 -1.26 -2.36 113.62 113.79 3igr n SER 18 Ca 0.07 0.20 0.08 0.00 -0.26 0.00 0.00 58.87 58.95 3igr n SER 18 Cb 0.08 -0.32 0.39 0.00 -0.26 0.00 0.00 64.21 64.10 3igr n SER 18 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3igr n ASP 19 N -1.32 0.60 -0.14 4.04 8.00 -0.62 -4.57 116.55 122.54 3igr n ASP 19 Ca 0.04 -1.63 -0.03 0.00 0.71 0.00 0.00 54.79 53.88 3igr n ASP 19 Cb 0.09 -0.05 0.05 0.00 -0.02 0.00 0.00 41.12 41.19 3igr n ASP 19 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3igr h ALA 20 N 3.63 0.46 -0.02 2.24 0.00 -1.66 -1.46 119.26 122.46 3igr h ALA 20 Ca 0.00 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 3igr h ALA 20 Cb 0.17 0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 3igr h ALA 20 CO 0.00 -0.35 -0.02 0.28 0.00 0.00 0.00 179.25 179.16 3igr h VAL 21 N 0.17 1.40 -0.82 0.00 2.07 -1.86 -2.46 116.25 114.74 3igr h VAL 21 Ca 0.23 -1.20 -0.01 0.00 0.82 0.00 0.00 66.70 66.54 3igr h VAL 21 Cb 0.31 2.17 -0.04 0.00 -1.52 0.00 0.00 31.29 32.21 3igr h VAL 21 CO -0.33 0.32 0.48 0.71 0.02 0.00 0.00 177.57 178.77 3igr h THR 22 N -0.44 1.23 -0.47 2.57 1.35 -1.84 0.20 112.91 115.51 3igr h THR 22 Ca 0.00 -0.52 -0.12 0.00 -0.55 0.00 0.00 66.41 65.22 3igr h THR 22 Cb 0.53 0.10 -0.01 0.00 -1.73 0.00 0.00 68.15 67.03 3igr h THR 22 CO 0.00 0.24 -0.19 -0.29 -0.25 0.00 0.00 175.52 175.04 3igr h ILE 23 N 1.12 1.27 -0.65 6.82 6.09 -1.34 -0.46 117.51 130.37 3igr h ILE 23 Ca 0.29 -1.34 -0.02 0.00 -1.37 0.00 0.00 64.86 62.42 3igr h ILE 23 Cb -0.03 1.14 -0.03 0.00 0.47 0.00 0.00 36.82 38.37 3igr h ILE 23 CO -0.05 0.46 0.34 0.00 -3.07 0.00 0.00 178.15 175.83 3igr h ALA 24 N 0.86 0.83 -0.68 0.18 0.00 -1.13 -1.87 119.26 117.45 3igr h ALA 24 Ca 0.11 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 54.92 3igr h ALA 24 Cb 0.76 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 18.26 3igr h ALA 24 CO 0.06 0.37 0.44 -0.91 0.00 0.00 0.00 179.25 179.21 3igr h ASN 25 N 0.89 0.75 -0.16 0.00 2.35 -0.35 -2.78 115.58 116.28 3igr h ASN 25 Ca 0.23 -0.01 0.01 0.00 -0.55 0.00 0.00 56.30 55.98 3igr h ASN 25 Cb 0.07 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.25 3igr h ASN 25 CO -0.03 0.53 0.06 0.22 -1.65 0.00 0.00 177.43 176.56 3igr h TYR 26 N 0.89 0.11 0.00 1.19 3.20 -0.84 0.18 116.97 121.69 3igr h TYR 26 Ca 0.26 0.01 0.00 0.00 3.14 0.00 0.00 58.73 62.14 3igr h TYR 26 Cb -0.06 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.19 3igr h TYR 26 CO -0.03 0.06 0.00 1.19 -1.64 0.00 0.00 178.16 177.73 3igr n PHE 27 N -5.05 0.00 0.00 -3.82 3.72 -0.72 -1.64 117.46 109.95 3igr n PHE 27 Ca -0.04 -0.19 0.00 0.00 -0.05 0.00 0.00 57.45 57.17 3igr n PHE 27 Cb 0.06 -0.15 0.00 0.00 -0.94 0.00 0.00 39.48 38.45 3igr n PHE 27 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 176.76 174.58 3igr n ARG 29 N 0.77 0.00 -0.35 -1.08 0.63 0.63 -0.94 116.66 116.32 3igr n ARG 29 Ca 0.00 0.00 0.07 0.00 -0.92 0.00 0.00 57.85 57.00 3igr n ARG 29 Cb 0.19 0.00 0.23 0.00 0.45 0.00 0.00 32.46 33.33 3igr n ARG 29 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 3igr n ASN 30 N 0.00 3.58 -0.16 6.15 3.02 -0.65 -4.69 115.26 122.51 3igr n ASN 30 Ca 0.00 -2.43 -0.03 0.00 -0.03 0.00 0.00 54.58 52.09 3igr n ASN 30 Cb 0.00 -0.40 0.03 0.00 -0.61 0.00 0.00 39.78 38.80 3igr n ASN 30 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 3igr h ARG 31 N 2.31 -0.06 -0.28 3.52 2.43 -1.28 -0.52 114.38 120.49 3igr h ARG 31 Ca 0.00 0.00 -0.12 0.00 -0.81 0.00 0.00 59.98 59.05 3igr h ARG 31 Cb 1.10 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.66 3igr h ARG 31 CO 0.12 -0.04 -0.31 0.45 -1.51 0.00 0.00 179.97 178.68 3igr h HIS 32 N -0.06 0.85 -0.90 2.20 3.86 -1.88 -2.24 115.15 116.99 3igr h HIS 32 Ca 0.24 -0.26 -0.01 0.00 -1.16 0.00 0.00 60.37 59.17 3igr h HIS 32 Cb 0.43 -0.18 -0.04 0.00 1.06 0.00 0.00 27.41 28.68 3igr h HIS 32 CO -0.47 1.01 0.51 1.25 0.86 0.00 0.00 177.93 181.09 3igr h HIS 33 N 0.45 1.22 0.00 2.45 -0.00 -1.79 -3.15 115.15 114.33 3igr h HIS 33 Ca 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.39 3igr h HIS 33 Cb 0.88 -0.39 0.00 0.00 -0.00 0.00 0.00 27.41 27.90 3igr h HIS 33 CO 0.07 0.83 -0.92 1.28 -0.00 0.00 0.00 177.93 179.20 3igr n LEU 34 N -4.34 0.72 -0.33 0.26 4.77 -0.24 -4.49 117.00 113.34 3igr n LEU 34 Ca 0.10 0.20 0.02 0.00 -0.03 0.00 0.00 56.01 56.30 3igr n LEU 34 Cb 0.09 -0.11 0.16 0.00 -2.33 0.00 0.00 43.42 41.24 3igr n LEU 34 CO 0.39 -0.08 1.21 0.00 -1.33 0.00 0.00 177.39 177.57 3igr h ALA 35 N 2.29 1.27 0.00 -1.18 0.00 -1.36 -2.17 119.26 118.12 3igr h ALA 35 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3igr h ALA 35 Cb 0.85 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.41 3igr h ALA 35 CO 0.00 0.29 0.00 -0.35 0.00 0.00 0.00 179.25 179.19 3igr n PRO 36 N -4.61 0.50 0.00 0.00 -0.04 -1.26 -3.56 135.00 126.03 3igr n PRO 36 Ca 0.14 0.02 0.06 0.00 -0.04 0.00 0.00 63.50 63.69 3igr n PRO 36 Cb 0.21 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.13 3igr n PRO 36 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 3igr n TRP 37 N -1.22 0.00 -4.25 0.54 7.02 -0.83 -4.89 117.44 113.81 3igr n TRP 37 Ca 0.15 0.00 -0.18 0.00 -1.02 0.00 0.00 57.50 56.45 3igr n TRP 37 Cb 0.19 0.00 -0.11 0.00 -2.42 0.00 0.00 31.31 28.97 3igr n TRP 37 CO 0.00 0.00 0.00 -1.21 -2.02 0.00 0.00 177.69 174.46 3igr s GLU 38 N -2.00 1.05 0.80 -0.99 0.41 -1.17 -5.01 118.70 111.78 3igr s GLU 38 Ca 0.07 -1.27 -0.14 0.00 -0.41 0.00 0.00 54.97 53.22 3igr s GLU 38 Cb 0.10 -0.91 0.07 0.00 -1.78 0.00 0.00 34.13 31.60 3igr s GLU 38 CO 0.46 0.17 1.10 -2.30 -0.49 0.00 0.00 175.26 174.20 3igr n PRO 39 N 0.44 0.20 -1.56 0.39 -0.02 -1.26 -4.42 135.00 128.77 3igr n PRO 39 Ca -0.15 0.14 -0.50 0.00 -2.02 0.00 0.00 63.50 60.97 3igr n PRO 39 Cb 0.57 -2.35 -0.04 0.00 -0.02 0.00 0.00 33.50 31.66 3igr n PRO 39 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 3igr n LYS 40 N -2.92 0.98 -4.08 -0.52 4.81 -1.26 -4.97 118.16 110.21 3igr n LYS 40 Ca 0.13 0.35 -0.35 0.00 -0.87 0.00 0.00 58.31 57.57 3igr n LYS 40 Cb 0.50 -1.83 -0.07 0.00 0.02 0.00 0.00 35.03 33.65 3igr n LYS 40 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3igr s ARG 41 N -0.32 3.23 0.87 1.64 1.81 -1.26 -5.12 118.95 119.80 3igr s ARG 41 Ca 0.75 -0.30 -0.12 0.00 -1.72 0.00 0.00 55.73 54.35 3igr s ARG 41 Cb -0.90 -3.00 0.11 0.00 -0.45 0.00 0.00 34.95 30.71 3igr s ARG 41 CO 0.52 0.72 1.10 -1.54 -0.68 0.00 0.00 175.30 175.43 3igr s SER 42 N -1.18 3.85 0.21 0.23 1.04 -1.26 -4.96 113.70 111.63 3igr s SER 42 Ca 0.17 1.26 -0.07 0.00 0.48 0.00 0.00 55.95 57.78 3igr s SER 42 Cb -0.12 -1.93 0.16 0.00 0.10 0.00 0.00 66.02 64.23 3igr s SER 42 CO 0.06 -2.37 1.73 -0.74 0.98 0.00 0.00 173.24 172.91 3igr h HIS 43 N -1.37 1.15 -0.13 5.02 2.76 -2.02 -2.84 115.15 117.72 3igr h HIS 43 Ca -0.49 -0.13 0.04 0.00 -2.20 0.00 0.00 60.37 57.58 3igr h HIS 43 Cb 1.29 -0.32 -0.01 0.00 1.55 0.00 0.00 27.41 29.92 3igr h HIS 43 CO 0.40 0.93 0.15 0.00 -1.30 0.00 0.00 177.93 178.11 3igr h ALA 44 N 1.13 1.71 0.00 5.26 0.00 -1.95 -1.56 119.26 123.86 3igr h ALA 44 Ca 0.22 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.12 3igr h ALA 44 Cb 0.37 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.17 3igr h ALA 44 CO 0.00 -0.22 0.00 0.35 0.00 0.00 0.00 179.25 179.38 3igr h PHE 45 N 0.00 0.00 -0.26 0.00 3.57 -1.85 -2.81 116.94 115.59 3igr h PHE 45 Ca 0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.56 3igr h PHE 45 Cb 0.36 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.10 3igr h PHE 45 CO 0.00 0.00 0.00 1.19 -2.23 0.00 0.00 178.31 177.27 3igr n PHE 46 N -3.05 0.33 -4.40 0.41 3.01 -0.59 -4.86 117.46 108.31 3igr n PHE 46 Ca -0.01 -0.26 -0.30 0.00 1.01 0.00 0.00 57.45 57.89 3igr n PHE 46 Cb 0.18 -0.01 -0.11 0.00 -0.01 0.00 0.00 39.48 39.53 3igr n PHE 46 CO 0.00 0.00 0.00 0.95 1.01 0.00 0.00 176.76 178.72 3igr s THR 47 N -1.13 2.96 0.32 4.37 -4.23 -1.06 -4.75 115.64 112.12 3igr s THR 47 Ca 0.25 -1.33 0.06 0.00 -1.18 0.00 0.00 61.69 59.49 3igr s THR 47 Cb 0.15 -2.33 0.10 0.00 1.34 0.00 0.00 72.50 71.76 3igr s THR 47 CO 0.20 0.19 1.80 -0.65 -0.54 0.00 0.00 174.62 175.62 3igr h PRO 48 N 3.99 0.36 -0.17 3.99 0.11 -1.86 -2.04 132.00 136.38 3igr h PRO 48 Ca -0.49 -0.12 -0.14 0.00 0.11 0.00 0.00 66.00 65.36 3igr h PRO 48 Cb 1.16 -0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 3igr h PRO 48 CO 0.48 0.56 -0.50 1.05 -0.21 0.00 0.00 178.00 179.37 3igr h GLU 49 N 0.33 0.47 -0.42 1.05 9.09 -1.91 0.11 114.58 123.30 3igr h GLU 49 Ca 0.06 -0.27 -0.01 0.00 0.05 0.00 0.00 59.36 59.18 3igr h GLU 49 Cb 0.55 0.02 -0.02 0.00 -1.65 0.00 0.00 28.75 27.66 3igr h GLU 49 CO 0.04 0.86 0.21 0.78 0.05 0.00 0.00 179.01 180.95 3igr h GLY 50 N 1.15 0.64 2.00 1.06 0.00 -1.65 -2.84 103.07 103.43 3igr h GLY 50 Ca 0.02 -0.31 -0.07 0.00 0.00 0.00 0.00 47.33 46.97 3igr h GLY 50 CO 0.09 0.29 -0.33 1.49 0.00 0.00 0.00 176.54 178.08 3igr h TRP 51 N 0.54 0.00 -0.63 5.60 4.06 -1.25 -2.18 115.95 122.09 3igr h TRP 51 Ca 0.15 0.00 0.06 0.00 2.06 0.00 0.00 58.89 61.16 3igr h TRP 51 Cb 0.09 0.00 -0.05 0.00 -1.00 0.00 0.00 29.16 28.20 3igr h TRP 51 CO -0.02 0.33 0.34 0.87 -3.56 0.00 0.00 178.44 176.41 3igr h LYS 52 N 0.00 0.61 -0.09 0.49 1.57 -0.73 0.14 116.57 118.55 3igr h LYS 52 Ca -0.00 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.68 3igr h LYS 52 Cb 0.66 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.84 3igr h LYS 52 CO 0.04 0.40 -0.19 1.96 -0.57 0.00 0.00 179.45 181.09 3igr h GLN 53 N 0.63 0.30 -0.70 3.15 1.08 -1.38 -2.45 115.11 115.73 3igr h GLN 53 Ca 0.29 -0.20 0.06 0.00 -1.45 0.00 0.00 58.65 57.35 3igr h GLN 53 Cb 0.20 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.61 3igr h GLN 53 CO -0.19 0.79 0.46 -0.09 -0.95 0.00 0.00 178.83 178.86 3igr h ARG 54 N -0.15 0.74 -0.23 1.46 9.65 -1.20 -2.40 114.38 122.24 3igr h ARG 54 Ca 0.00 -0.04 -0.16 0.00 -1.10 0.00 0.00 59.98 58.68 3igr h ARG 54 Cb 0.78 -0.17 -0.01 0.00 -1.39 0.00 0.00 29.97 29.19 3igr h ARG 54 CO 0.04 0.49 -0.50 -0.07 2.80 0.00 0.00 179.97 182.73 3igr h LEU 55 N 0.76 0.71 -0.48 3.80 3.38 -0.51 0.46 115.31 123.43 3igr h LEU 55 Ca 0.30 -0.36 0.07 0.00 0.09 0.00 0.00 57.88 57.98 3igr h LEU 55 Cb 0.20 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 40.69 3igr h LEU 55 CO -0.09 1.09 0.14 -0.07 0.09 0.00 0.00 178.44 179.59 3igr h LEU 56 N 0.51 0.09 -0.70 1.67 3.38 -0.97 0.11 115.31 119.40 3igr h LEU 56 Ca 0.02 0.07 -0.09 0.00 0.09 0.00 0.00 57.88 57.97 3igr h LEU 56 Cb 1.05 0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.86 3igr h LEU 56 CO 0.10 0.08 -0.02 1.56 0.09 0.00 0.00 178.44 180.25 3igr h GLN 57 N 0.29 0.97 -0.25 1.13 4.20 -0.95 -2.42 115.11 118.09 3igr h GLN 57 Ca 0.24 -0.31 -0.16 0.00 0.06 0.00 0.00 58.65 58.48 3igr h GLN 57 Cb 0.28 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.97 3igr h GLN 57 CO -0.28 0.97 -0.48 -0.07 -0.67 0.00 0.00 178.83 178.31 3igr h LEU 58 N 0.89 0.74 -0.37 1.46 3.38 -0.58 0.21 115.31 121.04 3igr h LEU 58 Ca 0.16 -0.37 0.00 0.00 0.09 0.00 0.00 57.88 57.76 3igr h LEU 58 Cb 0.55 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 3igr h LEU 58 CO 0.03 1.10 0.24 0.58 0.09 0.00 0.00 178.44 180.48 3igr h VAL 59 N 0.54 1.11 -0.55 1.22 2.07 -0.72 0.15 116.25 120.07 3igr h VAL 59 Ca 0.03 -0.23 -0.00 0.00 0.82 0.00 0.00 66.70 67.31 3igr h VAL 59 Cb 1.04 0.59 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 3igr h VAL 59 CO 0.10 0.11 0.33 -0.08 0.02 0.00 0.00 177.57 178.04 3igr h GLU 60 N 0.49 0.74 -0.75 1.57 4.57 -1.19 -0.47 114.58 119.55 3igr h GLU 60 Ca 0.13 -0.07 -0.02 0.00 -1.18 0.00 0.00 59.36 58.22 3igr h GLU 60 Cb -0.03 -0.15 -0.03 0.00 -0.16 0.00 0.00 28.75 28.37 3igr h GLU 60 CO -0.03 0.54 0.37 -0.07 -1.18 0.00 0.00 179.01 178.65 3igr h LEU 61 N 0.73 0.97 -0.62 1.64 4.07 -0.25 -2.83 115.31 119.02 3igr h LEU 61 Ca 0.20 -0.13 -0.12 0.00 0.08 0.00 0.00 57.88 57.91 3igr h LEU 61 Cb -0.01 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 41.47 3igr h LEU 61 CO -0.04 0.82 -0.21 -0.74 -1.08 0.00 0.00 178.44 177.20 3igr h HIS 62 N 1.04 0.99 -0.71 1.13 -0.00 -0.36 0.13 115.15 117.37 3igr h HIS 62 Ca 0.26 -0.23 0.14 0.00 -0.00 0.00 0.00 60.37 60.55 3igr h HIS 62 Cb 0.10 -0.24 -0.10 0.00 -0.00 0.00 0.00 27.41 27.18 3igr h HIS 62 CO 0.01 0.99 0.20 0.87 -0.00 0.00 0.00 177.93 180.00 3igr h LYS 63 N 0.76 0.30 -0.19 5.26 6.56 -0.85 0.94 116.57 129.35 3igr h LYS 63 Ca 0.10 -0.02 0.00 0.00 -1.06 0.00 0.00 60.65 59.68 3igr h LYS 63 Cb 0.74 -0.07 0.00 0.00 -0.57 0.00 0.00 32.23 32.33 3igr h LYS 63 CO 0.06 0.20 0.00 0.72 -2.06 0.00 0.00 179.45 178.37 3igr n HIS 64 N -5.11 0.25 -2.98 -1.35 -0.00 -1.08 -4.89 115.22 100.07 3igr n HIS 64 Ca 0.13 -0.13 -0.22 0.00 -0.00 0.00 0.00 57.72 57.50 3igr n HIS 64 Cb 0.41 0.00 0.02 0.00 -0.00 0.00 0.00 29.99 30.43 3igr n HIS 64 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.34 176.43 3igr n ASN 65 N 0.08 -5.62 -0.00 0.41 3.02 0.32 -4.88 115.26 108.59 3igr n ASN 65 Ca 0.09 -0.25 0.11 0.00 -0.03 0.00 0.00 54.58 54.50 3igr n ASN 65 Cb 0.19 -4.58 -0.15 0.00 -0.61 0.00 0.00 39.78 34.64 3igr n ASN 65 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3igr n LEU 66 N -3.82 0.24 -3.54 3.41 4.77 0.43 -4.99 117.00 113.50 3igr n LEU 66 Ca -0.12 -0.08 -0.16 0.00 -0.03 0.00 0.00 56.01 55.62 3igr n LEU 66 Cb 0.62 -0.01 -0.06 0.00 -2.33 0.00 0.00 43.42 41.64 3igr n LEU 66 CO 0.45 0.04 0.37 0.00 -1.33 0.00 0.00 177.39 176.91 3igr s ALA 67 N -3.41 -1.59 -0.25 -1.18 0.00 -1.19 -4.21 121.76 109.94 3igr s ALA 67 Ca -0.04 1.04 -0.03 0.00 0.00 0.00 0.00 51.96 52.92 3igr s ALA 67 Cb 0.14 0.14 0.10 0.00 0.00 0.00 0.00 23.12 23.50 3igr s ALA 67 CO 0.89 -0.41 0.18 -0.06 0.00 0.00 0.00 175.76 176.36 3igr s PHE 68 N -1.61 0.00 -0.37 0.00 0.40 -0.76 -3.80 117.98 111.84 3igr s PHE 68 Ca -0.09 -0.39 -0.09 0.00 -0.60 0.00 0.00 56.93 55.75 3igr s PHE 68 Cb -0.01 -0.65 0.04 0.00 0.51 0.00 0.00 43.02 42.90 3igr s PHE 68 CO 0.06 -0.74 0.18 -0.47 0.70 0.00 0.00 175.22 174.95 3igr s TYR 69 N 2.21 3.26 -0.08 0.36 5.04 -1.26 -0.55 117.35 126.33 3igr s TYR 69 Ca 0.07 -1.16 -0.09 0.00 -2.44 0.00 0.00 57.07 53.46 3igr s TYR 69 Cb -0.15 -2.43 -0.04 0.00 0.35 0.00 0.00 41.96 39.69 3igr s TYR 69 CO -0.25 -0.69 0.21 -0.06 -1.34 0.00 0.00 175.55 173.42 3igr s PHE 70 N 1.49 3.63 0.06 4.97 0.08 -0.01 -0.69 117.98 127.50 3igr s PHE 70 Ca 0.01 0.63 0.05 0.00 0.12 0.00 0.00 56.93 57.74 3igr s PHE 70 Cb -0.20 -2.02 -0.04 0.00 -0.57 0.00 0.00 43.02 40.20 3igr s PHE 70 CO 0.05 0.70 -0.06 0.14 -0.10 0.00 0.00 175.22 175.96 3igr s VAL 71 N -1.08 3.67 -0.28 -0.44 -7.23 0.54 -0.33 120.40 115.25 3igr s VAL 71 Ca 0.19 -0.97 -0.09 0.00 -1.81 0.00 0.00 61.98 59.29 3igr s VAL 71 Cb -0.13 -2.67 -0.02 0.00 0.56 0.00 0.00 36.38 34.11 3igr s VAL 71 CO 0.08 0.24 0.13 -0.69 -0.31 0.00 0.00 175.10 174.54 3igr s VAL 72 N -1.14 4.60 -0.16 1.32 1.01 0.23 -1.64 120.40 124.61 3igr s VAL 72 Ca 0.21 -0.24 -0.07 0.00 0.00 0.00 0.00 61.98 61.87 3igr s VAL 72 Cb -0.11 -3.25 -0.04 0.00 0.00 0.00 0.00 36.38 32.98 3igr s VAL 72 CO 0.12 0.20 0.09 -0.69 0.00 0.00 0.00 175.10 174.81 3igr s VAL 73 N 1.64 5.02 -0.67 2.92 1.01 0.17 -0.81 120.40 129.67 3igr s VAL 73 Ca 0.06 0.04 -0.24 0.00 0.00 0.00 0.00 61.98 61.83 3igr s VAL 73 Cb -0.16 -3.23 0.06 0.00 0.00 0.00 0.00 36.38 33.04 3igr s VAL 73 CO 0.06 0.51 1.06 -0.62 0.00 0.00 0.00 175.10 176.10 3igr s ASP 74 N -0.07 6.19 0.58 3.32 -1.08 0.08 -1.38 116.67 124.31 3igr s ASP 74 Ca 0.08 -0.75 0.32 0.00 -0.52 0.00 0.00 52.55 51.68 3igr s ASP 74 Cb -0.12 -2.46 1.76 0.00 -1.46 0.00 0.00 42.92 40.64 3igr s ASP 74 CO 0.01 -1.53 2.19 0.11 0.52 0.00 0.00 175.17 176.46 3igr h LYS 75 N 9.67 0.00 -0.19 4.34 1.57 -1.60 0.48 116.57 130.84 3igr h LYS 75 Ca -0.28 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.37 3igr h LYS 75 Cb 1.06 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.36 3igr h LYS 75 CO 1.20 0.05 -0.43 -0.91 -0.57 0.00 0.00 179.45 178.79 3igr h ASN 76 N 0.00 0.50 -0.00 0.86 2.35 -1.91 -3.33 115.58 114.04 3igr h ASN 76 Ca -0.00 -0.23 0.00 0.00 -0.55 0.00 0.00 56.30 55.52 3igr h ASN 76 Cb 0.18 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 38.41 3igr h ASN 76 CO 0.01 0.87 -0.59 -0.62 -1.65 0.00 0.00 177.43 175.45 3igr n GLU 77 N -4.01 2.89 -3.68 0.81 -0.58 -0.75 -5.01 120.64 110.31 3igr n GLU 77 Ca -0.02 -0.00 -0.22 0.00 -0.42 0.00 0.00 57.16 56.51 3igr n GLU 77 Cb 0.52 -1.09 0.04 0.00 -0.57 0.00 0.00 31.44 30.35 3igr n GLU 77 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 3igr n HIS 78 N -1.29 -2.01 -3.99 -0.32 8.25 0.16 -5.00 115.22 111.03 3igr n HIS 78 Ca 0.02 0.87 -0.08 0.00 -0.26 0.00 0.00 57.72 58.26 3igr n HIS 78 Cb 0.19 -4.48 -0.09 0.00 1.12 0.00 0.00 29.99 26.73 3igr n HIS 78 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 3igr s LYS 79 N -5.96 0.60 -0.04 -0.41 -2.85 -1.15 -4.99 119.74 104.94 3igr s LYS 79 Ca 0.08 -0.94 -0.25 0.00 -1.00 0.00 0.00 55.97 53.86 3igr s LYS 79 Cb -0.04 0.22 -0.04 0.00 -2.06 0.00 0.00 37.83 35.92 3igr s LYS 79 CO 0.80 -0.14 0.78 0.42 0.10 0.00 0.00 175.35 177.31 3igr s ILE 80 N -3.12 4.96 0.00 3.79 1.01 -1.26 -0.74 121.20 125.84 3igr s ILE 80 Ca -0.01 1.61 0.00 0.00 0.00 0.00 0.00 60.65 62.26 3igr s ILE 80 Cb 0.02 -4.12 0.00 0.00 0.01 0.00 0.00 42.46 38.37 3igr s ILE 80 CO -0.07 0.24 0.58 2.30 0.00 0.00 0.00 174.94 177.99 3igr n ILE 81 N 3.68 0.32 -3.60 2.92 -6.64 0.01 -4.72 119.36 111.32 3igr n ILE 81 Ca 0.00 -0.50 -0.03 0.00 -1.77 0.00 0.00 62.75 60.45 3igr n ILE 81 Cb 0.51 1.01 -0.02 0.00 -1.44 0.00 0.00 39.64 39.70 3igr n ILE 81 CO 0.00 0.00 0.00 -0.83 -1.77 0.00 0.00 176.55 173.95 3igr s GLY 82 N -0.32 -0.33 0.01 3.28 0.00 -1.20 -0.48 107.32 108.29 3igr s GLY 82 Ca 0.00 1.32 0.00 0.00 0.00 0.00 0.00 44.72 46.05 3igr s GLY 82 CO 0.00 0.41 -0.02 -0.51 0.00 0.00 0.00 173.10 172.98 3igr s THR 83 N -2.48 0.09 -0.14 0.90 -4.23 -0.58 -0.60 115.64 108.60 3igr s THR 83 Ca 0.10 -0.48 -0.02 0.00 -1.18 0.00 0.00 61.69 60.11 3igr s THR 83 Cb 0.00 -0.16 0.05 0.00 1.34 0.00 0.00 72.50 73.73 3igr s THR 83 CO -0.04 -0.25 0.02 -0.69 -0.54 0.00 0.00 174.62 173.12 3igr s VAL 84 N -0.76 0.43 -0.14 2.29 1.01 0.55 -1.66 120.40 122.12 3igr s VAL 84 Ca -0.08 -0.26 0.00 0.00 0.00 0.00 0.00 61.98 61.64 3igr s VAL 84 Cb -0.05 -0.81 -0.01 0.00 0.00 0.00 0.00 36.38 35.51 3igr s VAL 84 CO -0.00 -0.03 -0.15 -0.55 0.00 0.00 0.00 175.10 174.37 3igr s SER 85 N 1.92 3.76 -0.26 3.32 0.15 0.26 -0.83 113.70 122.02 3igr s SER 85 Ca 0.02 -0.42 -0.07 0.00 0.70 0.00 0.00 55.95 56.18 3igr s SER 85 Cb -0.15 -1.57 -0.02 0.00 -1.71 0.00 0.00 66.02 62.57 3igr s SER 85 CO -0.07 0.12 0.06 -0.31 1.20 0.00 0.00 173.24 174.24 3igr s TYR 86 N 0.59 3.08 0.34 3.44 2.02 0.29 -0.99 117.35 126.12 3igr s TYR 86 Ca -0.09 -0.62 0.07 0.00 -0.37 0.00 0.00 57.07 56.06 3igr s TYR 86 Cb -0.16 -2.23 -0.03 0.00 -0.40 0.00 0.00 41.96 39.14 3igr s TYR 86 CO 0.03 -0.44 0.26 -1.54 -1.57 0.00 0.00 175.55 172.30 3igr s SER 87 N 1.57 1.81 -1.39 2.29 1.04 0.17 -1.83 113.70 117.36 3igr s SER 87 Ca 0.05 -1.76 -0.04 0.00 0.48 0.00 0.00 55.95 54.68 3igr s SER 87 Cb -0.15 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.53 3igr s SER 87 CO 0.03 -1.05 0.39 -3.20 0.98 0.00 0.00 173.24 170.38 3igr n ASN 88 N -1.54 -0.80 -4.72 7.02 4.05 -1.26 -0.39 115.26 117.62 3igr n ASN 88 Ca 0.06 -1.08 -0.40 0.00 0.45 0.00 0.00 54.58 53.61 3igr n ASN 88 Cb 0.63 -2.71 -0.04 0.00 1.23 0.00 0.00 39.78 38.88 3igr n ASN 88 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 177.26 173.58 3igr s ILE 89 N -3.97 4.99 -0.03 -1.44 1.01 -1.26 -4.16 121.20 116.34 3igr s ILE 89 Ca 0.08 1.60 0.07 0.00 0.00 0.00 0.00 60.65 62.40 3igr s ILE 89 Cb -0.03 -4.11 -0.02 0.00 0.01 0.00 0.00 42.46 38.31 3igr s ILE 89 CO 0.91 0.24 -0.23 -0.89 0.00 0.00 0.00 174.94 174.97 3igr s THR 90 N 0.79 1.86 0.00 2.92 2.01 -0.10 -4.99 115.64 118.13 3igr s THR 90 Ca 0.41 -0.99 0.00 0.00 0.31 0.00 0.00 61.69 61.41 3igr s THR 90 Cb -0.19 -1.55 0.00 0.00 0.01 0.00 0.00 72.50 70.77 3igr s THR 90 CO 0.21 0.52 0.00 0.54 -0.69 0.00 0.00 174.62 175.20 3igr n ARG 91 N 2.61 0.58 -1.59 4.92 5.12 -1.26 -1.71 116.66 125.33 3igr n ARG 91 Ca -0.16 0.00 -0.47 0.00 -1.93 0.00 0.00 57.85 55.29 3igr n ARG 91 Cb 0.52 0.00 -0.03 0.00 -1.16 0.00 0.00 32.46 31.79 3igr n ARG 91 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 3igr n PHE 92 N 0.00 1.42 -0.27 -1.55 7.35 -1.26 -0.50 117.46 122.65 3igr n PHE 92 Ca 0.00 0.65 0.11 0.00 -0.76 0.00 0.00 57.45 57.45 3igr n PHE 92 Cb 0.00 -2.30 0.31 0.00 0.35 0.00 0.00 39.48 37.84 3igr n PHE 92 CO 0.00 0.00 0.00 -0.35 -0.76 0.00 0.00 176.76 175.65 3igr n PRO 93 N 1.58 2.71 -0.10 -7.13 -0.04 -1.26 -4.84 135.00 125.92 3igr n PRO 93 Ca 0.13 -2.56 -0.13 0.00 -0.04 0.00 0.00 63.50 60.90 3igr n PRO 93 Cb 0.27 -1.57 -0.09 0.00 -0.04 0.00 0.00 33.50 32.07 3igr n PRO 93 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 3igr n PHE 94 N 1.53 0.00 -3.87 0.54 3.01 -0.02 -5.03 117.46 113.62 3igr n PHE 94 Ca 0.24 0.00 -0.30 0.00 1.01 0.00 0.00 57.45 58.40 3igr n PHE 94 Cb 0.62 -0.75 0.01 0.00 -0.01 0.00 0.00 39.48 39.35 3igr n PHE 94 CO 0.00 0.00 0.00 0.72 1.01 0.00 0.00 176.76 178.49 3igr n HIS 95 N -3.04 -1.71 -4.17 1.38 8.25 0.34 -4.64 115.22 111.63 3igr n HIS 95 Ca -0.34 0.56 -0.13 0.00 -0.26 0.00 0.00 57.72 57.55 3igr n HIS 95 Cb 0.87 -3.51 -0.10 0.00 1.12 0.00 0.00 29.99 28.37 3igr n HIS 95 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3igr s ALA 96 N -3.74 1.07 0.13 -1.41 0.00 -0.70 -0.04 121.76 117.06 3igr s ALA 96 Ca 0.23 -1.24 -0.12 0.00 0.00 0.00 0.00 51.96 50.83 3igr s ALA 96 Cb -0.09 0.07 0.01 0.00 0.00 0.00 0.00 23.12 23.11 3igr s ALA 96 CO 0.89 -0.10 0.31 0.20 0.00 0.00 0.00 175.76 177.05 3igr s GLY 97 N -2.65 0.07 -0.12 0.00 0.00 -0.71 -0.92 107.32 102.99 3igr s GLY 97 Ca 0.08 -0.49 -0.06 0.00 0.00 0.00 0.00 44.72 44.25 3igr s GLY 97 CO -0.01 -0.62 0.10 -1.58 0.00 0.00 0.00 173.10 170.99 3igr s HIS 98 N -3.87 3.47 -0.09 1.90 2.46 0.47 -4.28 115.29 115.34 3igr s HIS 98 Ca 0.08 0.42 0.01 0.00 0.47 0.00 0.00 55.06 56.04 3igr s HIS 98 Cb 0.03 -1.92 -0.02 0.00 -0.13 0.00 0.00 32.58 30.54 3igr s HIS 98 CO -0.08 0.63 -0.12 0.54 -2.47 0.00 0.00 174.74 173.24 3igr s VAL 99 N -0.86 3.24 0.01 0.89 0.11 -1.26 -0.66 120.40 121.87 3igr s VAL 99 Ca 0.14 -0.63 0.02 0.00 -2.93 0.00 0.00 61.98 58.58 3igr s VAL 99 Cb -0.12 -2.33 -0.01 0.00 -1.53 0.00 0.00 36.38 32.39 3igr s VAL 99 CO 0.03 0.56 -0.06 -0.83 -3.33 0.00 0.00 175.10 171.46 3igr s GLY 100 N -0.22 0.35 0.09 6.54 0.00 -0.16 -4.62 107.32 109.30 3igr s GLY 100 Ca 0.01 -0.41 -0.06 0.00 0.00 0.00 0.00 44.72 44.26 3igr s GLY 100 CO 0.03 -0.40 0.14 -2.52 0.00 0.00 0.00 173.10 170.35 3igr s TYR 101 N -0.53 0.31 0.07 1.90 1.13 -1.26 0.91 117.35 119.88 3igr s TYR 101 Ca -0.02 -0.76 -0.10 0.00 -1.41 0.00 0.00 57.07 54.78 3igr s TYR 101 Cb -0.05 -0.17 0.00 0.00 -1.10 0.00 0.00 41.96 40.65 3igr s TYR 101 CO 0.00 -0.52 0.22 -1.54 -2.51 0.00 0.00 175.55 171.20 3igr s SER 102 N -2.90 0.04 0.01 -0.18 1.04 -0.67 -4.97 113.70 106.08 3igr s SER 102 Ca 0.08 -0.48 0.00 0.00 0.48 0.00 0.00 55.95 56.04 3igr s SER 102 Cb 0.06 0.33 -0.01 0.00 0.10 0.00 0.00 66.02 66.50 3igr s SER 102 CO -0.09 -0.66 -0.02 -0.22 0.98 0.00 0.00 173.24 173.23 3igr s LEU 103 N -2.49 2.10 0.37 2.42 2.96 -1.26 -1.52 118.68 121.26 3igr s LEU 103 Ca 0.00 -0.22 -0.28 0.00 -0.22 0.00 0.00 54.13 53.41 3igr s LEU 103 Cb 0.02 -0.01 -0.11 0.00 0.50 0.00 0.00 46.19 46.59 3igr s LEU 103 CO -0.08 -0.11 1.47 -0.67 -1.32 0.00 0.00 176.35 175.65 3igr n ASP 104 N 2.44 3.69 0.26 3.68 2.03 0.37 -4.88 116.55 124.14 3igr n ASP 104 Ca -0.17 1.22 0.18 0.00 0.52 0.00 0.00 54.79 56.54 3igr n ASP 104 Cb 0.58 -1.61 0.87 0.00 -0.72 0.00 0.00 41.12 40.24 3igr n ASP 104 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 3igr h SER 105 N 3.02 0.00 -0.16 1.67 4.64 -1.96 -2.27 113.55 118.50 3igr h SER 105 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3igr h SER 105 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 3igr h SER 105 CO 0.65 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 175.99 3igr n GLU 106 N -2.80 2.11 -0.11 4.77 -0.58 -1.26 -4.19 120.64 118.59 3igr n GLU 106 Ca -0.01 -1.65 0.09 0.00 -0.42 0.00 0.00 57.16 55.17 3igr n GLU 106 Cb 0.14 -1.46 0.14 0.00 -0.57 0.00 0.00 31.44 29.68 3igr n GLU 106 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 3igr n TYR 107 N 0.92 0.11 -2.09 -0.32 4.02 -0.85 -5.05 117.16 113.90 3igr n TYR 107 Ca 0.17 -0.94 -0.34 0.00 -0.01 0.00 0.00 57.90 56.79 3igr n TYR 107 Cb 0.49 -0.16 0.01 0.00 -0.02 0.00 0.00 39.34 39.67 3igr n TYR 107 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 176.86 175.20 3igr s GLN 108 N -2.68 3.23 -0.77 -0.72 -1.52 -1.25 -4.04 119.66 111.90 3igr s GLN 108 Ca 0.30 1.42 0.00 0.00 -1.95 0.00 0.00 55.36 55.13 3igr s GLN 108 Cb 0.26 -2.01 0.00 0.00 -0.22 0.00 0.00 33.01 31.04 3igr s GLN 108 CO 0.04 -0.91 0.00 0.41 -0.25 0.00 0.00 175.29 174.57 3igr n GLY 109 N -0.37 0.26 0.00 3.09 0.00 -1.26 -4.90 105.19 102.02 3igr n GLY 109 Ca 0.10 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.56 3igr n GLY 109 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3igr n LYS 110 N -2.05 2.70 -1.17 1.61 5.02 -1.26 -4.99 118.16 118.02 3igr n LYS 110 Ca -0.10 -1.43 -0.06 0.00 -2.02 0.00 0.00 58.31 54.71 3igr n LYS 110 Cb 0.51 -1.00 -0.02 0.00 -0.02 0.00 0.00 35.03 34.49 3igr n LYS 110 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3igr n GLY 111 N -0.46 0.70 0.57 0.72 0.00 -1.26 -5.06 105.19 100.40 3igr n GLY 111 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.87 3igr n GLY 111 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3igr n ILE 112 N -2.44 0.05 0.00 -0.61 5.41 -1.26 -2.25 119.36 118.25 3igr n ILE 112 Ca -0.06 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.69 3igr n ILE 112 Cb 0.38 -0.26 0.00 0.00 -0.71 0.00 0.00 39.64 39.05 3igr n ILE 112 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 3igr n ARG 114 N 0.37 0.00 -0.05 0.38 0.63 -1.26 -0.85 116.66 115.87 3igr n ARG 114 Ca 0.00 0.00 -0.12 0.00 -0.92 0.00 0.00 57.85 56.81 3igr n ARG 114 Cb 0.11 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 32.96 3igr n ARG 114 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3igr h ARG 115 N 0.00 0.29 -0.84 -0.14 3.08 -1.87 -1.29 114.38 113.61 3igr h ARG 115 Ca 0.00 -0.11 -0.01 0.00 0.07 0.00 0.00 59.98 59.93 3igr h ARG 115 Cb 0.00 -0.02 -0.04 0.00 0.08 0.00 0.00 29.97 29.99 3igr h ARG 115 CO 0.00 0.56 0.50 0.00 -1.07 0.00 0.00 179.97 179.96 3igr h ALA 116 N 0.72 1.08 -0.18 0.04 0.00 -1.27 -1.09 119.26 118.56 3igr h ALA 116 Ca 0.04 -0.10 -0.16 0.00 0.00 0.00 0.00 54.91 54.69 3igr h ALA 116 Cb 0.45 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.90 3igr h ALA 116 CO 0.01 0.55 -0.49 0.28 0.00 0.00 0.00 179.25 179.60 3igr h VAL 117 N 1.16 1.32 -0.24 0.00 2.07 -1.79 -2.84 116.25 115.94 3igr h VAL 117 Ca 0.30 -1.73 0.01 0.00 0.82 0.00 0.00 66.70 66.10 3igr h VAL 117 Cb -0.02 1.92 -0.02 0.00 -1.52 0.00 0.00 31.29 31.65 3igr h VAL 117 CO -0.05 0.54 0.12 -1.13 0.02 0.00 0.00 177.57 177.07 3igr h ASN 118 N 0.34 0.18 0.14 0.57 -0.00 -0.94 0.40 115.58 116.28 3igr h ASN 118 Ca -0.01 0.01 -0.09 0.00 -0.00 0.00 0.00 56.30 56.21 3igr h ASN 118 Cb 1.11 -0.03 -0.01 0.00 -0.00 0.00 0.00 38.32 39.39 3igr h ASN 118 CO 0.11 0.14 -0.31 -0.37 -0.00 0.00 0.00 177.43 176.99 3igr h VAL 119 N 0.26 1.27 0.08 2.57 -1.51 -1.26 -1.80 116.25 115.86 3igr h VAL 119 Ca 0.10 -1.29 -0.25 0.00 -1.23 0.00 0.00 66.70 64.02 3igr h VAL 119 Cb 0.02 1.52 0.00 0.00 -2.13 0.00 0.00 31.29 30.70 3igr h VAL 119 CO -0.07 0.39 -1.13 0.71 -1.23 0.00 0.00 177.57 176.24 3igr h THR 120 N 0.23 1.48 -0.34 7.19 1.35 -1.24 -2.28 112.91 119.31 3igr h THR 120 Ca 0.03 -2.89 -0.01 0.00 -0.55 0.00 0.00 66.41 62.99 3igr h THR 120 Cb 0.68 2.78 -0.02 0.00 -1.73 0.00 0.00 68.15 69.86 3igr h THR 120 CO 0.05 0.85 0.18 0.40 -0.25 0.00 0.00 175.52 176.74 3igr h ILE 121 N 0.11 1.15 -0.67 6.82 5.03 -0.79 -2.43 117.51 126.72 3igr h ILE 121 Ca -0.11 -0.42 0.10 0.00 -0.12 0.00 0.00 64.86 64.31 3igr h ILE 121 Cb 1.83 0.80 -0.07 0.00 -3.03 0.00 0.00 36.82 36.35 3igr h ILE 121 CO 0.19 0.16 0.30 -0.78 -0.68 0.00 0.00 178.15 177.33 3igr h ASP 122 N 0.42 0.35 0.00 1.72 1.82 -1.34 0.36 116.42 119.75 3igr h ASP 122 Ca 0.12 0.07 0.00 0.00 -0.39 0.00 0.00 57.03 56.83 3igr h ASP 122 Cb 0.09 0.02 0.00 0.00 0.68 0.00 0.00 39.33 40.13 3igr h ASP 122 CO -0.02 0.19 0.00 1.87 -1.61 0.00 0.00 179.24 179.68 3igr n TRP 123 N -4.93 0.00 0.00 0.28 -0.00 -0.86 -0.91 117.44 111.02 3igr n TRP 123 Ca 0.10 -0.20 0.00 0.00 -0.00 0.00 0.00 57.50 57.41 3igr n TRP 123 Cb 0.29 -0.15 0.00 0.00 -0.00 0.00 0.00 31.31 31.45 3igr n TRP 123 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 177.69 178.88 3igr n PHE 125 N 0.74 0.00 0.00 5.87 3.72 0.11 0.26 117.46 128.16 3igr n PHE 125 Ca 0.00 0.00 -0.19 0.00 -0.05 0.00 0.00 57.45 57.21 3igr n PHE 125 Cb 0.21 0.00 -0.14 0.00 -0.94 0.00 0.00 39.48 38.61 3igr n PHE 125 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 3igr h LYS 126 N 0.00 0.20 0.04 -1.08 1.57 -1.27 -1.98 116.57 114.06 3igr h LYS 126 Ca 0.00 -0.34 -0.28 0.00 -1.87 0.00 0.00 60.65 58.16 3igr h LYS 126 Cb 0.00 0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.41 3igr h LYS 126 CO 0.00 1.16 -1.50 0.00 -0.57 0.00 0.00 179.45 178.55 3igr h ALA 127 N -0.01 0.50 -0.01 3.86 0.00 -0.40 -3.37 119.26 119.82 3igr h ALA 127 Ca -0.17 -1.22 0.00 0.00 0.00 0.00 0.00 54.91 53.52 3igr h ALA 127 Cb 1.52 0.28 0.00 0.00 0.00 0.00 0.00 17.79 19.59 3igr h ALA 127 CO 0.07 1.35 -0.49 1.04 0.00 0.00 0.00 179.25 181.23 3igr n GLN 128 N -3.27 1.39 -3.09 0.00 1.13 -1.05 -5.00 117.38 107.49 3igr n GLN 128 Ca -0.13 -0.73 -0.23 0.00 -1.94 0.00 0.00 57.00 53.96 3igr n GLN 128 Cb 1.02 -1.37 0.03 0.00 0.11 0.00 0.00 30.24 30.04 3igr n GLN 128 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3igr n ASN 129 N -0.32 -5.83 -4.77 1.08 5.15 -0.74 -4.94 115.26 104.88 3igr n ASN 129 Ca 0.07 -0.31 -0.38 0.00 -0.60 0.00 0.00 54.58 53.36 3igr n ASN 129 Cb 0.38 -4.71 -0.01 0.00 -0.53 0.00 0.00 39.78 34.90 3igr n ASN 129 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 3igr s LEU 130 N -6.70 4.12 -0.00 1.20 1.43 -1.25 -4.77 118.68 112.70 3igr s LEU 130 Ca 0.33 2.35 0.09 0.00 -1.03 0.00 0.00 54.13 55.87 3igr s LEU 130 Cb -0.15 -4.11 -0.23 0.00 0.03 0.00 0.00 46.19 41.73 3igr s LEU 130 CO 0.41 -0.79 0.82 -0.74 0.23 0.00 0.00 176.35 176.27 3igr h HIS 131 N 2.38 0.06 -3.11 0.29 -0.00 -0.74 -3.43 115.15 110.61 3igr h HIS 131 Ca -0.49 -0.04 -0.20 0.00 -0.00 0.00 0.00 60.37 59.64 3igr h HIS 131 Cb 1.24 -0.00 -0.29 0.00 -0.00 0.00 0.00 27.41 28.36 3igr h HIS 131 CO 0.54 1.06 -0.50 0.50 -0.00 0.00 0.00 177.93 179.54 3igr s ARG 132 N -2.63 0.20 0.50 5.26 3.52 -0.84 0.20 118.95 125.17 3igr s ARG 132 Ca -0.04 0.45 0.01 0.00 -0.13 0.00 0.00 55.73 56.02 3igr s ARG 132 Cb 0.08 -0.07 0.01 0.00 -1.56 0.00 0.00 34.95 33.42 3igr s ARG 132 CO 0.82 -0.13 0.12 -0.89 -0.81 0.00 0.00 175.30 174.41 3igr n ILE 133 N 3.91 0.00 0.00 4.11 2.08 -0.41 -1.73 119.36 127.32 3igr n ILE 133 Ca -0.22 -2.25 0.00 0.00 0.56 0.00 0.00 62.75 60.84 3igr n ILE 133 Cb 0.54 0.31 0.00 0.00 -0.75 0.00 0.00 39.64 39.74 3igr n ILE 133 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3igr n ALA 135 N -1.58 0.00 -3.30 -1.39 0.00 -0.29 -1.04 120.51 112.90 3igr n ALA 135 Ca -0.19 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.11 3igr n ALA 135 Cb 0.62 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.92 3igr n ALA 135 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3igr s ALA 136 N -2.00 -0.02 0.02 0.00 0.00 -1.26 -0.68 121.76 117.82 3igr s ALA 136 Ca 0.00 0.21 -0.02 0.00 0.00 0.00 0.00 51.96 52.15 3igr s ALA 136 Cb 0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 23.12 22.95 3igr s ALA 136 CO 0.00 -0.06 0.01 1.52 0.00 0.00 0.00 175.76 177.23 3igr s TYR 137 N 0.52 0.21 0.16 0.00 -0.85 -0.75 -4.93 117.35 111.72 3igr s TYR 137 Ca -0.04 -0.45 -0.30 0.00 -0.52 0.00 0.00 57.07 55.76 3igr s TYR 137 Cb -0.06 -0.16 -0.08 0.00 0.38 0.00 0.00 41.96 42.04 3igr s TYR 137 CO -0.02 -0.22 1.32 0.42 -1.52 0.00 0.00 175.55 175.53 3igr s ILE 138 N -1.54 3.31 0.36 -3.49 1.01 -1.26 -0.59 121.20 119.00 3igr s ILE 138 Ca -0.15 1.02 0.11 0.00 0.00 0.00 0.00 60.65 61.63 3igr s ILE 138 Cb -0.09 -3.65 0.34 0.00 0.01 0.00 0.00 42.46 39.06 3igr s ILE 138 CO -0.01 0.13 1.83 -0.65 0.00 0.00 0.00 174.94 176.24 3igr h PRO 139 N 5.87 0.61 0.00 2.79 0.11 -1.95 0.15 132.00 139.58 3igr h PRO 139 Ca -0.44 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3igr h PRO 139 Cb 1.21 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3igr h PRO 139 CO 0.80 0.40 0.00 2.89 -0.21 0.00 0.00 178.00 181.88 3igr n ARG 140 N -4.61 0.55 -2.56 1.05 1.85 -1.26 -4.32 116.66 107.35 3igr n ARG 140 Ca 0.20 0.03 -0.43 0.00 -1.00 0.00 0.00 57.85 56.65 3igr n ARG 140 Cb 0.59 -1.50 0.00 0.00 -1.05 0.00 0.00 32.46 30.50 3igr n ARG 140 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 3igr n ASN 141 N -1.16 4.89 -0.22 2.89 2.85 0.52 -4.81 115.26 120.22 3igr n ASN 141 Ca 0.15 -2.93 -0.07 0.00 -0.11 0.00 0.00 54.58 51.62 3igr n ASN 141 Cb 0.15 -1.70 0.03 0.00 1.24 0.00 0.00 39.78 39.51 3igr n ASN 141 CO 0.00 0.00 0.00 -0.33 -2.11 0.00 0.00 177.26 174.82 3igr h GLU 142 N 7.27 0.90 -0.56 1.20 4.39 -1.83 -1.87 114.58 124.08 3igr h GLU 142 Ca 0.43 -0.15 0.08 0.00 0.34 0.00 0.00 59.36 60.07 3igr h GLU 142 Cb 0.84 -0.16 -0.06 0.00 -0.10 0.00 0.00 28.75 29.27 3igr h GLU 142 CO 1.47 0.74 0.21 0.87 -1.16 0.00 0.00 179.01 181.13 3igr h LYS 143 N 0.85 0.38 -0.34 2.33 1.57 -1.97 -0.36 116.57 119.04 3igr h LYS 143 Ca 0.21 -0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.91 3igr h LYS 143 Cb 0.15 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 3igr h LYS 143 CO -0.02 0.25 -0.01 1.03 -0.57 0.00 0.00 179.45 180.13 3igr h SER 144 N 0.39 0.59 -0.66 0.86 0.87 -1.87 -2.22 113.55 111.52 3igr h SER 144 Ca 0.27 -0.31 0.10 0.00 -1.23 0.00 0.00 61.79 60.62 3igr h SER 144 Cb 0.31 -0.16 -0.07 0.00 -0.44 0.00 0.00 62.40 62.04 3igr h SER 144 CO -0.28 0.76 0.28 0.00 -0.53 0.00 0.00 176.83 177.06 3igr h ALA 145 N 0.85 0.88 -0.19 6.23 0.00 -0.93 -1.90 119.26 124.20 3igr h ALA 145 Ca 0.10 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 3igr h ALA 145 Cb 0.46 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3igr h ALA 145 CO 0.02 -0.14 0.02 0.87 0.00 0.00 0.00 179.25 180.02 3igr h LYS 146 N 0.48 0.32 -0.12 0.00 1.57 -0.93 -0.99 116.57 116.91 3igr h LYS 146 Ca 0.33 -0.09 0.05 0.00 -1.87 0.00 0.00 60.65 59.07 3igr h LYS 146 Cb 0.40 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.62 3igr h LYS 146 CO -0.30 0.50 -0.26 0.28 -0.57 0.00 0.00 179.45 179.10 3igr h VAL 147 N 0.11 0.39 -0.55 0.50 2.07 -1.16 0.13 116.25 117.73 3igr h VAL 147 Ca 0.06 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.57 3igr h VAL 147 Cb 0.34 0.39 -0.03 0.00 -1.52 0.00 0.00 31.29 30.47 3igr h VAL 147 CO 0.01 0.00 0.31 -0.07 0.02 0.00 0.00 177.57 177.84 3igr h LEU 148 N -0.33 0.69 -0.24 2.57 3.38 -1.27 -2.21 115.31 117.90 3igr h LEU 148 Ca 0.10 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.00 3igr h LEU 148 Cb 0.48 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 3igr h LEU 148 CO -0.31 0.57 0.10 0.00 0.09 0.00 0.00 178.44 178.90 3igr h ALA 149 N 1.14 0.28 -0.24 1.53 0.00 -1.02 -1.46 119.26 119.50 3igr h ALA 149 Ca 0.20 0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.19 3igr h ALA 149 Cb 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3igr h ALA 149 CO -0.03 -0.31 0.19 0.00 0.00 0.00 0.00 179.25 179.10 3igr h ALA 150 N 1.13 2.14 -0.38 0.00 0.00 -0.69 -1.49 119.26 119.97 3igr h ALA 150 Ca 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3igr h ALA 150 Cb 0.04 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3igr h ALA 150 CO -0.08 -0.31 0.00 1.28 0.00 0.00 0.00 179.25 180.14 3igr n LEU 151 N -4.31 2.40 -0.64 0.00 4.32 -0.86 -4.94 117.00 112.98 3igr n LEU 151 Ca 0.03 -1.13 -0.08 0.00 -0.02 0.00 0.00 56.01 54.81 3igr n LEU 151 Cb 0.33 -0.25 -0.03 0.00 -1.62 0.00 0.00 43.42 41.86 3igr n LEU 151 CO 0.34 0.57 -0.08 0.61 -1.22 0.00 0.00 177.39 177.60 3igr n GLY 152 N 1.25 0.76 3.75 -0.72 0.00 -0.56 -5.02 105.19 104.64 3igr n GLY 152 Ca 0.16 -0.68 -0.41 0.00 0.00 0.00 0.00 46.02 45.10 3igr n GLY 152 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3igr s PHE 153 N -2.30 3.31 -0.19 1.61 0.40 -0.59 -4.79 117.98 115.43 3igr s PHE 153 Ca 0.00 1.39 -0.06 0.00 -0.60 0.00 0.00 56.93 57.65 3igr s PHE 153 Cb 0.00 -3.53 -0.03 0.00 0.51 0.00 0.00 43.02 39.97 3igr s PHE 153 CO 0.00 -1.50 0.04 0.08 0.70 0.00 0.00 175.22 174.54 3igr s VAL 154 N -0.40 4.45 0.17 -0.44 1.01 0.56 -4.54 120.40 121.21 3igr s VAL 154 Ca 0.52 -0.15 -0.32 0.00 0.00 0.00 0.00 61.98 62.04 3igr s VAL 154 Cb -0.36 -3.01 -0.10 0.00 0.00 0.00 0.00 36.38 32.91 3igr s VAL 154 CO 0.41 0.44 1.58 -1.59 0.00 0.00 0.00 175.10 175.94 3igr s LYS 155 N 0.66 4.21 -0.09 2.72 0.00 -1.26 -1.31 119.74 124.66 3igr s LYS 155 Ca 0.02 2.38 0.15 0.00 0.00 0.00 0.00 55.97 58.51 3igr s LYS 155 Cb -0.13 -3.15 -0.21 0.00 0.00 0.00 0.00 37.83 34.33 3igr s LYS 155 CO 0.02 -0.62 0.19 0.39 0.00 0.00 0.00 175.35 175.33 3igr n GLU 156 N 3.96 1.08 0.00 1.78 1.02 0.13 -4.94 120.64 123.67 3igr n GLU 156 Ca 0.14 -0.07 0.00 0.00 -0.02 0.00 0.00 57.16 57.21 3igr n GLU 156 Cb 0.38 -1.38 0.00 0.00 -0.02 0.00 0.00 31.44 30.42 3igr n GLU 156 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3igr n GLY 157 N 1.86 -0.50 3.16 0.62 0.00 -1.13 -4.99 105.19 104.21 3igr n GLY 157 Ca -0.15 -0.72 -0.12 0.00 0.00 0.00 0.00 46.02 45.04 3igr n GLY 157 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3igr s GLU 158 N -1.93 0.31 -0.32 1.61 2.12 -1.26 -0.83 118.70 118.39 3igr s GLU 158 Ca 0.00 0.61 -0.09 0.00 0.36 0.00 0.00 54.97 55.85 3igr s GLU 158 Cb 0.00 -0.03 0.01 0.00 0.26 0.00 0.00 34.13 34.37 3igr s GLU 158 CO 0.00 -0.14 0.13 0.00 -0.54 0.00 0.00 175.26 174.72 3igr s ALA 159 N 1.10 3.19 0.46 6.30 0.00 0.25 -4.95 121.76 128.10 3igr s ALA 159 Ca -0.08 -1.50 -0.22 0.00 0.00 0.00 0.00 51.96 50.16 3igr s ALA 159 Cb -0.08 -2.33 -0.08 0.00 0.00 0.00 0.00 23.12 20.63 3igr s ALA 159 CO -0.08 -1.03 1.11 0.15 0.00 0.00 0.00 175.76 175.90 3igr s LYS 160 N 1.55 3.84 -1.36 0.00 -0.14 -1.26 -0.58 119.74 121.79 3igr s LYS 160 Ca 0.03 1.61 -0.01 0.00 -1.36 0.00 0.00 55.97 56.24 3igr s LYS 160 Cb -0.18 -2.35 -0.00 0.00 -1.68 0.00 0.00 37.83 33.62 3igr s LYS 160 CO 0.05 -0.44 0.53 1.63 -0.76 0.00 0.00 175.35 176.36 3igr n LYS 161 N -0.53 -3.74 -0.07 1.68 5.02 -1.25 -4.80 118.16 114.47 3igr n LYS 161 Ca 0.07 0.48 -0.19 0.00 -2.02 0.00 0.00 58.31 56.66 3igr n LYS 161 Cb 0.50 -4.73 -0.13 0.00 -0.02 0.00 0.00 35.03 30.65 3igr n LYS 161 CO 0.00 0.00 0.00 -0.92 -0.52 0.00 0.00 177.40 175.96 3igr h TYR 162 N -1.85 0.10 -4.15 2.13 3.20 -0.61 -3.43 116.97 112.35 3igr h TYR 162 Ca -0.63 -0.07 -0.46 0.00 3.14 0.00 0.00 58.73 60.72 3igr h TYR 162 Cb 1.37 -0.00 -0.29 0.00 1.54 0.00 0.00 36.73 39.35 3igr h TYR 162 CO 0.47 1.30 -0.80 -1.17 -1.64 0.00 0.00 178.16 176.32 3igr s LEU 163 N -7.95 2.03 -0.36 2.82 2.96 -1.14 -4.92 118.68 112.11 3igr s LEU 163 Ca -0.23 -0.24 -0.25 0.00 -0.22 0.00 0.00 54.13 53.20 3igr s LEU 163 Cb 0.02 -0.65 0.01 0.00 0.50 0.00 0.00 46.19 46.07 3igr s LEU 163 CO 0.67 0.15 0.86 -0.47 -1.32 0.00 0.00 176.35 176.24 3igr s TYR 164 N -0.32 3.10 -0.06 5.38 5.04 -1.26 -0.70 117.35 128.53 3igr s TYR 164 Ca 0.05 0.69 0.00 0.00 -2.44 0.00 0.00 57.07 55.36 3igr s TYR 164 Cb -0.05 -3.54 0.02 0.00 0.35 0.00 0.00 41.96 38.75 3igr s TYR 164 CO -0.00 -0.78 -0.03 0.42 -1.34 0.00 0.00 175.55 173.81 3igr s ILE 165 N 3.31 0.57 -1.49 3.14 1.01 0.30 -4.46 121.20 123.57 3igr s ILE 165 Ca 0.35 -0.07 -0.12 0.00 0.00 0.00 0.00 60.65 60.81 3igr s ILE 165 Cb -0.12 -0.63 0.07 0.00 0.01 0.00 0.00 42.46 41.78 3igr s ILE 165 CO 0.18 0.26 0.94 -3.20 0.00 0.00 0.00 174.94 173.12 3igr n ASN 166 N 4.56 -5.05 0.00 3.58 2.85 -1.26 -1.93 115.26 118.01 3igr n ASN 166 Ca -0.17 -0.68 0.00 0.00 -0.11 0.00 0.00 54.58 53.63 3igr n ASN 166 Cb 0.50 -4.03 0.00 0.00 1.24 0.00 0.00 39.78 37.49 3igr n ASN 166 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 3igr n GLY 167 N -1.67 0.43 3.31 8.20 0.00 -1.26 -5.04 105.19 109.16 3igr n GLY 167 Ca 0.02 -0.91 -0.14 0.00 0.00 0.00 0.00 46.02 44.99 3igr n GLY 167 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3igr s ALA 168 N -2.00 -1.04 -0.00 4.61 0.00 -0.81 -5.13 121.76 117.38 3igr s ALA 168 Ca 0.00 0.70 -0.30 0.00 0.00 0.00 0.00 51.96 52.36 3igr s ALA 168 Cb 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 23.12 23.00 3igr s ALA 168 CO 0.00 -0.27 1.15 -1.58 0.00 0.00 0.00 175.76 175.05 3igr s TRP 169 N -1.02 3.39 -0.14 0.00 0.52 -1.26 -0.54 118.94 119.89 3igr s TRP 169 Ca -0.11 1.36 -0.03 0.00 0.02 0.00 0.00 56.10 57.35 3igr s TRP 169 Cb -0.04 -3.35 -0.03 0.00 -1.15 0.00 0.00 33.47 28.91 3igr s TRP 169 CO 0.05 -0.99 -0.04 -1.21 0.02 0.00 0.00 176.95 174.78 3igr s GLU 170 N 1.54 3.55 0.44 4.98 0.41 0.12 -4.63 118.70 125.11 3igr s GLU 170 Ca 0.56 -0.52 -0.25 0.00 -0.41 0.00 0.00 54.97 54.34 3igr s GLU 170 Cb -0.25 -2.87 -0.09 0.00 -1.78 0.00 0.00 34.13 29.14 3igr s GLU 170 CO 0.26 0.30 1.30 -0.25 -0.49 0.00 0.00 175.26 176.38 3igr n ASP 171 N 3.34 2.67 -4.05 -0.19 8.00 -1.26 -0.06 116.55 124.99 3igr n ASP 171 Ca -0.17 1.10 -0.21 0.00 0.71 0.00 0.00 54.79 56.21 3igr n ASP 171 Cb 0.53 -1.52 -0.15 0.00 -0.02 0.00 0.00 41.12 39.95 3igr n ASP 171 CO 0.00 0.00 0.00 -1.00 -0.39 0.00 0.00 177.20 175.81 3igr s HIS 172 N -1.21 1.11 0.12 1.24 3.76 0.25 -4.23 115.29 116.34 3igr s HIS 172 Ca 0.62 -0.25 -0.30 0.00 -0.15 0.00 0.00 55.06 54.97 3igr s HIS 172 Cb -0.49 -0.75 -0.07 0.00 1.11 0.00 0.00 32.58 32.39 3igr s HIS 172 CO 0.57 -0.07 1.15 0.42 -0.85 0.00 0.00 174.74 175.96 3igr s ILE 173 N -0.06 3.95 -0.19 0.60 -1.09 0.25 -0.58 121.20 124.07 3igr s ILE 173 Ca 0.01 1.53 -0.10 0.00 -2.23 0.00 0.00 60.65 59.86 3igr s ILE 173 Cb -0.07 -3.98 -0.05 0.00 -1.58 0.00 0.00 42.46 36.78 3igr s ILE 173 CO 0.00 0.20 0.15 -0.76 -1.23 0.00 0.00 174.94 173.30 3igr s LEU 174 N 0.29 4.23 0.05 2.97 1.43 -0.01 -1.80 118.68 125.83 3igr s LEU 174 Ca 0.54 0.29 -0.00 0.00 -1.03 0.00 0.00 54.13 53.92 3igr s LEU 174 Cb -0.29 -2.12 -0.03 0.00 0.03 0.00 0.00 46.19 43.77 3igr s LEU 174 CO 0.32 0.19 -0.04 0.42 0.23 0.00 0.00 176.35 177.48 3igr s THR 175 N 0.23 0.24 0.14 5.49 -4.23 0.15 0.19 115.64 117.85 3igr s THR 175 Ca 0.10 -1.53 -0.14 0.00 -1.18 0.00 0.00 61.69 58.93 3igr s THR 175 Cb -0.11 -1.14 0.02 0.00 1.34 0.00 0.00 72.50 72.61 3igr s THR 175 CO -0.01 -0.82 0.37 -0.94 -0.54 0.00 0.00 174.62 172.68 3igr s SER 176 N -2.46 -0.14 -0.06 3.99 1.04 -0.43 -1.14 113.70 114.51 3igr s SER 176 Ca 0.00 -0.49 0.04 0.00 0.48 0.00 0.00 55.95 55.98 3igr s SER 176 Cb 0.02 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.61 3igr s SER 176 CO -0.07 -0.88 -0.16 -0.75 0.98 0.00 0.00 173.24 172.36 3igr s LYS 177 N -3.85 1.92 -0.13 4.02 2.20 -0.21 -0.32 119.74 123.37 3igr s LYS 177 Ca 0.07 -0.58 -0.03 0.00 -0.36 0.00 0.00 55.97 55.06 3igr s LYS 177 Cb 0.02 -1.60 -0.03 0.00 -1.51 0.00 0.00 37.83 34.71 3igr s LYS 177 CO -0.08 0.16 -0.01 0.42 -0.36 0.00 0.00 175.35 175.48 3igr s ILE 178 N 0.28 4.18 -0.58 5.43 -1.09 -1.26 -1.29 121.20 126.87 3igr s ILE 178 Ca -0.09 -0.27 -0.20 0.00 -2.23 0.00 0.00 60.65 57.85 3igr s ILE 178 Cb -0.14 -2.81 0.08 0.00 -1.58 0.00 0.00 42.46 38.01 3igr s ILE 178 CO 0.04 0.53 0.77 0.21 -1.23 0.00 0.00 174.94 175.26 3igr s ASN 179 N -0.15 6.21 0.57 3.58 2.47 0.13 -4.92 114.94 122.84 3igr s ASN 179 Ca 0.04 -1.05 0.26 0.00 0.42 0.00 0.00 52.86 52.53 3igr s ASN 179 Cb -0.13 -2.34 1.64 0.00 -1.45 0.00 0.00 41.25 38.98 3igr s ASN 179 CO 0.02 -1.14 2.18 0.44 -3.72 0.00 0.00 177.10 174.88 3igr h ASP 180 N 9.24 0.00 -0.31 -4.21 3.32 -1.94 -2.77 116.42 119.74 3igr h ASP 180 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 3igr h ASP 180 Cb 1.08 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.63 3igr h ASP 180 CO 1.08 0.00 0.00 0.47 -1.72 0.00 0.00 179.24 179.07 3igr n ASP 181 N -4.00 2.56 -4.51 6.45 8.00 -1.26 -4.96 116.55 118.83 3igr n ASP 181 Ca -0.01 -1.88 -0.48 0.00 0.71 0.00 0.00 54.79 53.13 3igr n ASP 181 Cb 0.18 -0.20 -0.03 0.00 -0.02 0.00 0.00 41.12 41.04 3igr n ASP 181 CO 0.00 0.00 0.00 1.87 -0.39 0.00 0.00 177.20 178.68 3igr n TRP 182 N 0.91 0.58 -4.01 1.24 -0.00 -1.05 -4.97 117.44 110.14 3igr n TRP 182 Ca 0.17 0.83 -0.35 0.00 -0.00 0.00 0.00 57.50 58.16 3igr n TRP 182 Cb 0.46 -2.14 -0.13 0.00 -0.00 0.00 0.00 31.31 29.50 3igr n TRP 182 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 177.69 176.10 3igr s LYS 183 N -0.87 3.53 0.00 5.87 -2.85 -1.26 -5.11 119.74 119.04 3igr s LYS 183 Ca 0.68 -0.56 0.04 0.00 -1.00 0.00 0.00 55.97 55.13 3igr s LYS 183 Cb -0.89 -3.07 0.21 0.00 -2.06 0.00 0.00 37.83 32.03 3igr s LYS 183 CO 0.56 -0.08 0.69 -0.35 0.10 0.00 0.00 175.35 176.28