#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3igr s VAL 3 N 0.00 3.06 -0.15 2.53 1.01 -1.26 -5.02 120.40 120.57 3igr s VAL 3 Ca 0.00 0.86 -0.08 0.00 0.00 0.00 0.00 61.98 62.75 3igr s VAL 3 Cb 0.00 -3.55 0.05 0.00 0.00 0.00 0.00 36.38 32.89 3igr s VAL 3 CO 0.00 0.12 0.36 -0.55 0.00 0.00 0.00 175.10 175.03 3igr s SER 4 N 0.47 -0.44 -0.03 3.32 0.15 -1.26 -3.56 113.70 112.34 3igr s SER 4 Ca 0.59 0.78 0.06 0.00 0.70 0.00 0.00 55.95 58.07 3igr s SER 4 Cb -0.38 0.67 -0.01 0.00 -1.71 0.00 0.00 66.02 64.58 3igr s SER 4 CO 0.38 -0.18 -0.21 -0.36 1.20 0.00 0.00 173.24 174.07 3igr s PHE 5 N 1.30 1.93 -0.01 3.44 0.08 0.19 -4.97 117.98 119.94 3igr s PHE 5 Ca -0.09 -0.47 0.06 0.00 0.12 0.00 0.00 56.93 56.55 3igr s PHE 5 Cb -0.09 -1.27 -0.01 0.00 -0.57 0.00 0.00 43.02 41.08 3igr s PHE 5 CO -0.11 -0.11 -0.18 -1.21 -0.10 0.00 0.00 175.22 173.51 3igr s GLU 6 N -0.26 1.46 -0.13 0.44 2.02 -1.26 0.58 118.70 121.55 3igr s GLU 6 Ca 0.02 -0.67 -0.19 0.00 0.02 0.00 0.00 54.97 54.16 3igr s GLU 6 Cb -0.10 -1.42 0.05 0.00 0.10 0.00 0.00 34.13 32.75 3igr s GLU 6 CO 0.01 0.39 0.48 -0.59 0.02 0.00 0.00 175.26 175.57 3igr s PHE 7 N -0.45 -0.49 0.00 1.61 -0.12 -0.85 -5.02 117.98 112.66 3igr s PHE 7 Ca 0.07 1.09 0.00 0.00 -0.05 0.00 0.00 56.93 58.04 3igr s PHE 7 Cb -0.07 0.20 0.00 0.00 -0.63 0.00 0.00 43.02 42.52 3igr s PHE 7 CO -0.01 -0.33 0.00 0.39 -0.05 0.00 0.00 175.22 175.22 3igr n GLU 8 N 2.25 0.00 -1.08 1.99 1.02 -1.26 -0.53 120.64 123.03 3igr n GLU 8 Ca -0.16 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 56.85 3igr n GLU 8 Cb 0.56 0.00 0.24 0.00 -0.02 0.00 0.00 31.44 32.22 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 2.55 -4.34 -0.32 1.44 -1.26 -4.98 115.22 122.31 3igr n HIS 9 Ca 0.00 -1.52 -0.28 0.00 -2.01 0.00 0.00 57.72 53.92 3igr n HIS 9 Cb 0.00 -0.77 -0.11 0.00 0.12 0.00 0.00 29.99 29.23 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 -3.15 2.49 -0.04 -1.40 2.02 0.31 -0.97 117.35 116.60 3igr s TYR 10 Ca 0.55 -0.28 0.01 0.00 -0.37 0.00 0.00 57.07 56.98 3igr s TYR 10 Cb 0.45 -1.25 0.02 0.00 -0.40 0.00 0.00 41.96 40.78 3igr s TYR 10 CO 0.11 0.47 -0.06 -1.14 -1.57 0.00 0.00 175.55 173.36 3igr s GLN 11 N -2.57 0.93 -0.21 -0.62 0.74 -0.46 -2.01 119.66 115.47 3igr s GLN 11 Ca 0.21 -0.16 -0.05 0.00 0.05 0.00 0.00 55.36 55.41 3igr s GLN 11 Cb -0.09 -0.89 -0.02 0.00 1.10 0.00 0.00 33.01 33.11 3igr s GLN 11 CO 0.12 -0.04 -0.00 0.08 -0.55 0.00 0.00 175.29 174.89 3igr s VAL 12 N 0.78 3.84 0.21 1.34 1.01 0.20 -0.23 120.40 127.56 3igr s VAL 12 Ca -0.11 -0.35 -0.14 0.00 0.00 0.00 0.00 61.98 61.38 3igr s VAL 12 Cb -0.14 -2.74 0.01 0.00 0.00 0.00 0.00 36.38 33.50 3igr s VAL 12 CO 0.01 0.42 0.45 0.00 0.00 0.00 0.00 175.10 175.98 3igr s ARG 13 N 1.16 1.40 0.35 2.72 1.70 -0.96 0.56 118.95 125.88 3igr s ARG 13 Ca 0.03 -1.09 -0.27 0.00 -0.47 0.00 0.00 55.73 53.92 3igr s ARG 13 Cb -0.14 0.47 -0.09 0.00 -0.57 0.00 0.00 34.95 34.61 3igr s ARG 13 CO 0.01 -0.57 1.21 -0.51 -1.08 0.00 0.00 175.30 174.36 3igr s LEU 14 N -2.95 4.34 0.55 -1.89 1.43 -1.23 -1.15 118.68 117.78 3igr s LEU 14 Ca 0.16 2.47 -0.20 0.00 -1.03 0.00 0.00 54.13 55.53 3igr s LEU 14 Cb 0.00 -3.81 -0.05 0.00 0.03 0.00 0.00 46.19 42.36 3igr s LEU 14 CO 0.03 -0.54 1.19 -0.51 0.23 0.00 0.00 176.35 176.75 3igr s ILE 15 N -1.26 2.85 0.23 -0.59 2.07 -0.60 -4.78 121.20 119.11 3igr s ILE 15 Ca 0.52 0.56 0.05 0.00 -1.41 0.00 0.00 60.65 60.37 3igr s ILE 15 Cb -0.34 -3.24 -0.05 0.00 0.13 0.00 0.00 42.46 38.95 3igr s ILE 15 CO 0.45 -0.09 -0.07 -0.54 -1.91 0.00 0.00 174.94 172.78 3igr s LYS 16 N -3.15 1.35 0.27 3.50 1.02 -1.26 -4.92 119.74 116.55 3igr s LYS 16 Ca 0.73 -1.65 0.00 0.00 0.02 0.00 0.00 55.97 55.07 3igr s LYS 16 Cb -0.29 -0.88 0.62 0.00 -0.52 0.00 0.00 37.83 36.76 3igr s LYS 16 CO 0.33 0.03 1.70 0.77 -0.92 0.00 0.00 175.35 177.25 3igr h SER 17 N 2.48 0.24 0.19 2.83 0.02 -1.97 -0.97 113.55 116.38 3igr h SER 17 Ca -0.38 0.15 0.00 0.00 -0.84 0.00 0.00 61.79 60.71 3igr h SER 17 Cb 1.22 0.15 0.00 0.00 0.14 0.00 0.00 62.40 63.91 3igr h SER 17 CO 0.65 0.01 0.00 -1.54 -1.14 0.00 0.00 176.83 174.80 3igr n SER 18 N -5.07 0.52 -0.12 3.07 3.41 -1.26 -2.58 113.62 111.59 3igr n SER 18 Ca 0.19 0.71 0.07 0.00 -0.26 0.00 0.00 58.87 59.58 3igr n SER 18 Cb 0.57 -0.79 0.38 0.00 -0.26 0.00 0.00 64.21 64.12 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 -2.16 0.34 -0.20 4.04 8.00 -0.37 -4.51 116.55 121.69 3igr n ASP 19 Ca -0.00 -1.62 0.00 0.00 0.71 0.00 0.00 54.79 53.88 3igr n ASP 19 Cb 0.08 -0.03 0.11 0.00 -0.02 0.00 0.00 41.12 41.27 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 3.52 0.79 -0.05 2.24 0.00 -1.68 -0.02 119.26 124.05 3igr h ALA 20 Ca 0.00 0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 3igr h ALA 20 Cb 0.10 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3igr h ALA 20 CO 0.00 -0.21 -0.21 0.28 0.00 0.00 0.00 179.25 179.11 3igr h VAL 21 N 0.39 1.45 -0.47 0.00 2.07 -1.86 -2.91 116.25 114.92 3igr h VAL 21 Ca 0.31 -1.65 -0.12 0.00 0.82 0.00 0.00 66.70 66.06 3igr h VAL 21 Cb 0.40 2.39 -0.02 0.00 -1.52 0.00 0.00 31.29 32.55 3igr h VAL 21 CO -0.33 0.46 -0.18 0.00 0.02 0.00 0.00 177.57 177.54 3igr h THR 22 N -0.32 1.27 -0.64 2.57 1.03 -1.78 0.00 112.91 115.05 3igr h THR 22 Ca -0.01 -1.33 -0.08 0.00 -0.01 0.00 0.00 66.41 64.98 3igr h THR 22 Cb 0.86 1.10 -0.03 0.00 -1.07 0.00 0.00 68.15 69.01 3igr h THR 22 CO 0.04 0.46 0.08 -0.29 -0.01 0.00 0.00 175.52 175.80 3igr h ILE 23 N 0.82 1.26 0.06 0.00 6.09 -1.12 -1.86 117.51 122.76 3igr h ILE 23 Ca 0.12 -1.05 0.00 0.00 -1.37 0.00 0.00 64.86 62.56 3igr h ILE 23 Cb 0.73 0.68 -0.01 0.00 0.47 0.00 0.00 36.82 38.70 3igr h ILE 23 CO 0.06 0.39 -0.07 0.00 -3.07 0.00 0.00 178.15 175.46 3igr h ALA 24 N 1.08 -0.13 -0.96 0.18 0.00 -1.27 -2.45 119.26 115.72 3igr h ALA 24 Ca 0.19 -0.01 0.11 0.00 0.00 0.00 0.00 54.91 55.20 3igr h ALA 24 Cb 0.46 0.10 -0.08 0.00 0.00 0.00 0.00 17.79 18.27 3igr h ALA 24 CO 0.02 -0.58 0.59 -0.91 0.00 0.00 0.00 179.25 178.37 3igr h ASN 25 N -0.15 0.87 -0.42 0.00 2.35 -0.92 -2.45 115.58 114.86 3igr h ASN 25 Ca 0.01 0.05 -0.00 0.00 -0.55 0.00 0.00 56.30 55.80 3igr h ASN 25 Cb 0.15 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 3igr h ASN 25 CO -0.03 0.47 0.24 0.22 -1.65 0.00 0.00 177.43 176.68 3igr h TYR 26 N 0.95 0.56 0.00 1.19 3.20 -0.98 0.32 116.97 122.22 3igr h TYR 26 Ca 0.47 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 62.34 3igr h TYR 26 Cb 0.46 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 38.54 3igr h TYR 26 CO -0.02 0.41 0.00 1.19 -1.64 0.00 0.00 178.16 178.10 3igr n PHE 27 N -4.74 0.00 0.00 -3.82 3.72 -0.92 -1.90 117.46 109.80 3igr n PHE 27 Ca 0.01 -0.52 0.00 0.00 -0.05 0.00 0.00 57.45 56.88 3igr n PHE 27 Cb 0.06 -0.28 0.00 0.00 -0.94 0.00 0.00 39.48 38.32 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 0.83 0.00 -0.51 -1.08 0.63 0.11 -0.84 116.66 115.80 3igr n ARG 29 Ca 0.00 0.00 0.10 0.00 -0.92 0.00 0.00 57.85 57.03 3igr n ARG 29 Cb 0.42 0.00 0.34 0.00 0.45 0.00 0.00 32.46 33.67 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 4.41 -0.36 6.15 3.02 -0.80 -4.68 115.26 123.00 3igr n ASN 30 Ca 0.00 -2.27 0.00 0.00 -0.03 0.00 0.00 54.58 52.28 3igr n ASN 30 Cb 0.00 -0.54 0.06 0.00 -0.61 0.00 0.00 39.78 38.69 3igr n ASN 30 CO 0.00 0.00 0.00 0.03 -2.62 0.00 0.00 177.26 174.67 3igr h ARG 31 N 4.10 -0.01 -0.08 3.52 -0.00 -1.26 -1.67 114.38 118.99 3igr h ARG 31 Ca 0.00 0.00 -0.11 0.00 -0.50 0.00 0.00 59.98 59.37 3igr h ARG 31 Cb 1.26 0.00 0.01 0.00 0.00 0.00 0.00 29.97 31.24 3igr h ARG 31 CO 0.14 -0.01 -0.39 0.45 0.00 0.00 0.00 179.97 180.16 3igr h HIS 32 N -0.02 0.54 -0.24 3.04 3.86 -1.88 -1.72 115.15 118.74 3igr h HIS 32 Ca 0.37 -0.24 0.07 0.00 -1.16 0.00 0.00 60.37 59.41 3igr h HIS 32 Cb 0.62 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 29.00 3igr h HIS 32 CO -0.82 0.99 0.19 0.45 0.86 0.00 0.00 177.93 179.60 3igr h HIS 33 N -0.07 0.00 0.00 2.45 -0.00 -1.84 -3.14 115.15 112.55 3igr h HIS 33 Ca -0.03 0.00 -0.31 0.00 -0.00 0.00 0.00 60.37 60.03 3igr h HIS 33 Cb 1.04 0.00 -0.06 0.00 -0.00 0.00 0.00 27.41 28.40 3igr h HIS 33 CO 0.13 0.00 -1.99 1.28 -0.00 0.00 0.00 177.93 177.35 3igr n LEU 34 N -4.26 0.48 -0.26 2.43 4.32 -0.65 -4.56 117.00 114.51 3igr n LEU 34 Ca 0.03 0.23 0.06 0.00 -0.02 0.00 0.00 56.01 56.30 3igr n LEU 34 Cb 0.34 0.30 0.18 0.00 -1.62 0.00 0.00 43.42 42.61 3igr n LEU 34 CO 0.33 0.41 0.86 0.00 -1.22 0.00 0.00 177.39 177.77 3igr h ALA 35 N 1.05 0.88 0.00 -1.18 0.00 -1.26 0.15 119.26 118.91 3igr h ALA 35 Ca -0.38 0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.75 3igr h ALA 35 Cb 2.06 0.36 0.00 0.00 0.00 0.00 0.00 17.79 20.21 3igr h ALA 35 CO 0.05 -0.41 0.00 -1.35 0.00 0.00 0.00 179.25 177.54 3igr h PRO 36 N 0.15 0.00 0.00 0.00 0.11 -1.80 -3.29 132.00 127.17 3igr h PRO 36 Ca 0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.54 3igr h PRO 36 Cb 0.77 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.88 3igr h PRO 36 CO -0.63 0.00 -1.59 0.91 -0.21 0.00 0.00 178.00 176.48 3igr n TRP 37 N -2.67 0.00 -4.25 0.65 7.02 0.42 -4.82 117.44 113.80 3igr n TRP 37 Ca 0.01 0.00 -0.14 0.00 -1.02 0.00 0.00 57.50 56.34 3igr n TRP 37 Cb 0.23 -0.31 -0.10 0.00 -2.42 0.00 0.00 31.31 28.71 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 -2.99 1.05 0.63 -0.99 2.02 -0.49 -5.03 118.70 112.90 3igr s GLU 38 Ca -0.04 -1.43 -0.18 0.00 0.02 0.00 0.00 54.97 53.34 3igr s GLU 38 Cb 0.10 -0.63 -0.02 0.00 0.10 0.00 0.00 34.13 33.68 3igr s GLU 38 CO 0.64 0.08 1.28 -2.30 0.02 0.00 0.00 175.26 174.97 3igr n PRO 39 N -0.12 1.16 -1.53 0.39 -0.02 -1.26 -4.43 135.00 129.19 3igr n PRO 39 Ca -0.11 0.45 -0.51 0.00 -2.02 0.00 0.00 63.50 61.31 3igr n PRO 39 Cb 0.60 -2.51 -0.05 0.00 -0.02 0.00 0.00 33.50 31.52 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 -1.74 0.66 -4.29 -0.52 4.81 -1.26 -4.98 118.16 110.83 3igr n LYS 40 Ca 0.15 0.24 -0.31 0.00 -0.87 0.00 0.00 58.31 57.52 3igr n LYS 40 Cb 0.48 -1.66 -0.09 0.00 0.02 0.00 0.00 35.03 33.78 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 -0.34 2.52 1.02 1.64 3.00 -1.26 -5.13 118.95 120.41 3igr s ARG 41 Ca 0.77 -0.79 -0.12 0.00 0.00 0.00 0.00 55.73 55.59 3igr s ARG 41 Cb -0.98 -2.51 0.20 0.00 0.00 0.00 0.00 34.95 31.66 3igr s ARG 41 CO 0.54 0.57 1.08 -1.54 0.00 0.00 0.00 175.30 175.95 3igr s SER 42 N -1.83 2.31 0.18 0.23 1.04 -1.26 -4.97 113.70 109.40 3igr s SER 42 Ca 0.21 1.45 -0.11 0.00 0.48 0.00 0.00 55.95 57.97 3igr s SER 42 Cb -0.11 -2.14 0.10 0.00 0.10 0.00 0.00 66.02 63.97 3igr s SER 42 CO 0.12 -3.36 1.78 -0.74 0.98 0.00 0.00 173.24 172.02 3igr h HIS 43 N -2.05 0.92 -0.20 5.02 2.76 -2.02 -2.97 115.15 116.61 3igr h HIS 43 Ca -0.55 -0.04 0.06 0.00 -2.20 0.00 0.00 60.37 57.64 3igr h HIS 43 Cb 1.31 -0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.98 3igr h HIS 43 CO 0.33 0.68 0.21 0.00 -1.30 0.00 0.00 177.93 177.85 3igr h ALA 44 N 1.15 1.89 -0.06 5.26 0.00 -1.94 -0.97 119.26 124.59 3igr h ALA 44 Ca 0.22 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.14 3igr h ALA 44 Cb 0.10 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 3igr h ALA 44 CO -0.03 -0.31 0.08 0.35 0.00 0.00 0.00 179.25 179.34 3igr h PHE 45 N 0.00 0.00 -0.33 0.00 3.57 -1.89 -2.83 116.94 115.47 3igr h PHE 45 Ca 0.10 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.60 3igr h PHE 45 Cb 0.51 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.25 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 -3.66 0.43 -4.34 0.41 3.72 -0.37 -4.84 117.46 108.82 3igr n PHE 46 Ca -0.01 -0.41 -0.30 0.00 -0.05 0.00 0.00 57.45 56.67 3igr n PHE 46 Cb 0.17 -0.02 -0.10 0.00 -0.94 0.00 0.00 39.48 38.59 3igr n PHE 46 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 3igr s THR 47 N -1.01 3.40 0.31 4.37 -4.23 -1.07 -4.71 115.64 112.70 3igr s THR 47 Ca 0.24 -1.12 -0.00 0.00 -1.18 0.00 0.00 61.69 59.63 3igr s THR 47 Cb 0.13 -2.54 0.27 0.00 1.34 0.00 0.00 72.50 71.70 3igr s THR 47 CO 0.18 0.21 1.95 -0.65 -0.54 0.00 0.00 174.62 175.77 3igr h PRO 48 N 3.96 1.03 -0.63 3.99 0.11 -1.87 -2.71 132.00 135.88 3igr h PRO 48 Ca -0.48 -0.06 -0.04 0.00 0.11 0.00 0.00 66.00 65.53 3igr h PRO 48 Cb 1.17 -0.23 -0.03 0.00 0.11 0.00 0.00 31.00 32.01 3igr h PRO 48 CO 0.52 0.68 0.24 1.05 -0.21 0.00 0.00 178.00 180.28 3igr h GLU 49 N 1.06 0.92 -0.60 1.05 9.09 -1.89 -1.22 114.58 122.99 3igr h GLU 49 Ca 0.33 -0.15 -0.06 0.00 0.05 0.00 0.00 59.36 59.53 3igr h GLU 49 Cb -0.00 -0.16 -0.03 0.00 -1.65 0.00 0.00 28.75 26.92 3igr h GLU 49 CO -0.09 0.76 0.15 0.78 0.05 0.00 0.00 179.01 180.66 3igr h GLY 50 N 1.01 1.00 1.59 1.06 0.00 -1.61 -3.05 103.07 103.06 3igr h GLY 50 Ca 0.21 -0.59 -0.20 0.00 0.00 0.00 0.00 47.33 46.75 3igr h GLY 50 CO -0.02 0.55 -0.83 1.49 0.00 0.00 0.00 176.54 177.73 3igr h TRP 51 N 0.89 0.55 -0.68 5.60 4.06 -1.24 -2.64 115.95 122.49 3igr h TRP 51 Ca 0.19 -0.27 0.12 0.00 2.06 0.00 0.00 58.89 60.99 3igr h TRP 51 Cb 0.32 -0.07 -0.13 0.00 -1.00 0.00 0.00 29.16 28.28 3igr h TRP 51 CO 0.02 1.06 -0.30 0.87 -3.56 0.00 0.00 178.44 176.53 3igr h LYS 52 N 0.24 -0.10 0.16 0.49 1.57 -1.12 0.97 116.57 118.78 3igr h LYS 52 Ca -0.05 0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 3igr h LYS 52 Cb 1.44 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.77 3igr h LYS 52 CO 0.14 -0.06 -0.08 1.96 -0.57 0.00 0.00 179.45 180.84 3igr h GLN 53 N -0.10 -0.21 -0.88 3.15 1.08 -1.56 -1.88 115.11 114.71 3igr h GLN 53 Ca 0.28 0.01 0.14 0.00 -1.45 0.00 0.00 58.65 57.64 3igr h GLN 53 Cb 0.55 0.05 -0.09 0.00 -0.05 0.00 0.00 27.48 27.94 3igr h GLN 53 CO -0.74 0.02 0.48 -0.09 -0.95 0.00 0.00 178.83 177.56 3igr h ARG 54 N -0.42 0.68 -0.25 1.46 2.43 -0.98 -1.63 114.38 115.67 3igr h ARG 54 Ca -0.02 -0.04 -0.12 0.00 -0.81 0.00 0.00 59.98 58.98 3igr h ARG 54 Cb 0.33 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.72 3igr h ARG 54 CO 0.04 0.45 -0.36 -0.07 -1.51 0.00 0.00 179.97 178.51 3igr h LEU 55 N 0.70 0.57 -1.21 3.80 3.38 0.11 -1.15 115.31 121.52 3igr h LEU 55 Ca 0.47 -0.24 -0.00 0.00 0.09 0.00 0.00 57.88 58.20 3igr h LEU 55 Cb 0.63 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.19 3igr h LEU 55 CO -0.34 0.89 0.45 -0.07 0.09 0.00 0.00 178.44 179.45 3igr h LEU 56 N 0.46 0.87 -0.19 1.67 4.07 -0.47 0.26 115.31 121.98 3igr h LEU 56 Ca 0.05 -0.04 -0.09 0.00 0.08 0.00 0.00 57.88 57.88 3igr h LEU 56 Cb 0.84 -0.22 -0.00 0.00 1.08 0.00 0.00 40.66 42.36 3igr h LEU 56 CO 0.07 0.66 -0.22 1.56 -1.08 0.00 0.00 178.44 179.43 3igr h GLN 57 N 1.01 0.49 -0.16 1.13 4.20 -1.10 -3.05 115.11 117.62 3igr h GLN 57 Ca 0.26 -0.27 -0.01 0.00 0.06 0.00 0.00 58.65 58.69 3igr h GLN 57 Cb -0.05 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.74 3igr h GLN 57 CO -0.05 0.85 0.05 -0.07 -0.67 0.00 0.00 178.83 178.94 3igr h LEU 58 N 0.15 0.23 -1.31 1.46 3.38 -0.85 -1.33 115.31 117.05 3igr h LEU 58 Ca 0.03 -0.21 0.22 0.00 0.09 0.00 0.00 57.88 58.01 3igr h LEU 58 Cb 0.77 -0.06 -0.09 0.00 0.09 0.00 0.00 40.66 41.37 3igr h LEU 58 CO 0.05 0.38 0.63 0.58 0.09 0.00 0.00 178.44 180.17 3igr h VAL 59 N 0.08 0.63 -0.20 1.22 2.07 -0.59 0.15 116.25 119.61 3igr h VAL 59 Ca 0.05 -0.17 -0.16 0.00 0.82 0.00 0.00 66.70 67.24 3igr h VAL 59 Cb 0.23 0.08 0.00 0.00 -1.52 0.00 0.00 31.29 30.08 3igr h VAL 59 CO -0.00 0.09 -0.48 -0.08 0.02 0.00 0.00 177.57 177.12 3igr h GLU 60 N 0.51 0.67 -0.60 1.57 4.57 -1.32 -2.65 114.58 117.34 3igr h GLU 60 Ca 0.55 -0.46 -0.07 0.00 -1.18 0.00 0.00 59.36 58.20 3igr h GLU 60 Cb 1.21 0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 29.84 3igr h GLU 60 CO -0.28 1.08 0.10 -0.07 -1.18 0.00 0.00 179.01 178.66 3igr h LEU 61 N 0.37 0.91 -0.87 1.64 3.38 -0.03 -2.56 115.31 118.14 3igr h LEU 61 Ca -0.01 -0.20 0.05 0.00 0.09 0.00 0.00 57.88 57.82 3igr h LEU 61 Cb 1.10 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 41.55 3igr h LEU 61 CO 0.11 0.91 0.55 0.45 0.09 0.00 0.00 178.44 180.54 3igr h HIS 62 N 0.90 1.02 -0.86 1.13 3.86 -0.69 0.13 115.15 120.64 3igr h HIS 62 Ca 0.19 0.03 -0.02 0.00 -1.16 0.00 0.00 60.37 59.41 3igr h HIS 62 Cb 0.39 -0.33 -0.04 0.00 1.06 0.00 0.00 27.41 28.49 3igr h HIS 62 CO 0.03 0.54 0.47 0.87 0.86 0.00 0.00 177.93 180.70 3igr h LYS 63 N 1.02 1.21 -0.64 2.45 6.56 -1.09 -2.17 116.57 123.91 3igr h LYS 63 Ca 0.37 -0.14 -0.04 0.00 -1.06 0.00 0.00 60.65 59.77 3igr h LYS 63 Cb 0.11 -0.24 -0.03 0.00 -0.57 0.00 0.00 32.23 31.51 3igr h LYS 63 CO -0.15 0.89 0.05 -2.39 -2.06 0.00 0.00 179.45 175.79 3igr n HIS 64 N -4.36 2.06 -3.65 -1.35 -0.00 -1.12 -4.94 115.22 101.86 3igr n HIS 64 Ca 0.09 -0.78 -0.28 0.00 -0.00 0.00 0.00 57.72 56.75 3igr n HIS 64 Cb 0.10 -0.53 -0.00 0.00 -0.00 0.00 0.00 29.99 29.56 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 0.45 -3.99 0.02 4.39 3.02 -0.82 -4.86 115.26 113.48 3igr n ASN 65 Ca 0.29 -0.60 0.11 0.00 -0.03 0.00 0.00 54.58 54.35 3igr n ASN 65 Cb 1.19 -3.26 -0.09 0.00 -0.61 0.00 0.00 39.78 37.01 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 -4.09 0.38 -3.55 3.41 4.77 0.39 -4.99 117.00 113.32 3igr n LEU 66 Ca 0.02 0.03 -0.12 0.00 -0.03 0.00 0.00 56.01 55.90 3igr n LEU 66 Cb 0.53 -0.03 -0.05 0.00 -2.33 0.00 0.00 43.42 41.54 3igr n LEU 66 CO 0.64 -0.01 0.67 0.00 -1.33 0.00 0.00 177.39 177.35 3igr s ALA 67 N -3.38 -1.87 -0.24 -1.18 0.00 -1.21 -4.26 121.76 109.62 3igr s ALA 67 Ca -0.03 1.46 -0.04 0.00 0.00 0.00 0.00 51.96 53.34 3igr s ALA 67 Cb 0.13 -0.41 0.09 0.00 0.00 0.00 0.00 23.12 22.93 3igr s ALA 67 CO 0.86 -0.36 0.12 -0.06 0.00 0.00 0.00 175.76 176.32 3igr s PHE 68 N -1.32 0.23 -0.39 0.00 0.08 -0.77 -3.60 117.98 112.21 3igr s PHE 68 Ca -0.04 -0.61 -0.10 0.00 0.12 0.00 0.00 56.93 56.31 3igr s PHE 68 Cb -0.00 -0.79 0.05 0.00 -0.57 0.00 0.00 43.02 41.71 3igr s PHE 68 CO 0.03 -0.70 0.22 -0.47 -0.10 0.00 0.00 175.22 174.20 3igr s TYR 69 N 2.13 3.28 0.07 0.36 5.04 -1.26 -0.65 117.35 126.32 3igr s TYR 69 Ca 0.06 -1.22 -0.06 0.00 -2.44 0.00 0.00 57.07 53.41 3igr s TYR 69 Cb -0.16 -2.63 -0.05 0.00 0.35 0.00 0.00 41.96 39.47 3igr s TYR 69 CO -0.25 -0.74 0.33 -0.06 -1.34 0.00 0.00 175.55 173.49 3igr s PHE 70 N 1.49 3.55 0.12 4.97 0.08 0.64 -1.56 117.98 127.27 3igr s PHE 70 Ca 0.02 0.61 0.08 0.00 0.12 0.00 0.00 56.93 57.76 3igr s PHE 70 Cb -0.21 -2.03 -0.04 0.00 -0.57 0.00 0.00 43.02 40.18 3igr s PHE 70 CO 0.05 0.53 -0.13 0.14 -0.10 0.00 0.00 175.22 175.71 3igr s VAL 71 N -1.44 3.16 -0.23 -0.44 -7.23 -0.30 -1.08 120.40 112.84 3igr s VAL 71 Ca 0.33 -1.43 -0.08 0.00 -1.81 0.00 0.00 61.98 59.00 3igr s VAL 71 Cb -0.13 -2.49 -0.03 0.00 0.56 0.00 0.00 36.38 34.29 3igr s VAL 71 CO 0.20 0.06 0.07 -0.69 -0.31 0.00 0.00 175.10 174.43 3igr s VAL 72 N -1.29 4.54 -0.14 1.32 1.01 0.16 -2.27 120.40 123.74 3igr s VAL 72 Ca 0.21 -0.10 -0.02 0.00 0.00 0.00 0.00 61.98 62.07 3igr s VAL 72 Cb -0.10 -3.10 -0.02 0.00 0.00 0.00 0.00 36.38 33.16 3igr s VAL 72 CO 0.13 0.38 -0.09 -0.69 0.00 0.00 0.00 175.10 174.83 3igr s VAL 73 N 1.16 3.46 -0.52 2.92 1.01 0.68 -0.49 120.40 128.62 3igr s VAL 73 Ca 0.05 -0.52 -0.27 0.00 0.00 0.00 0.00 61.98 61.23 3igr s VAL 73 Cb -0.14 -2.48 0.03 0.00 0.00 0.00 0.00 36.38 33.79 3igr s VAL 73 CO 0.03 0.52 1.09 -0.62 0.00 0.00 0.00 175.10 176.12 3igr s ASP 74 N 0.26 6.50 0.36 3.32 -1.08 -0.20 -1.36 116.67 124.47 3igr s ASP 74 Ca -0.06 0.17 0.11 0.00 -0.52 0.00 0.00 52.55 52.24 3igr s ASP 74 Cb -0.15 -2.52 0.67 0.00 -1.46 0.00 0.00 42.92 39.47 3igr s ASP 74 CO 0.04 -1.29 1.81 0.11 0.52 0.00 0.00 175.17 176.37 3igr h LYS 75 N 9.32 0.11 -0.38 4.34 1.57 -1.35 0.26 116.57 130.43 3igr h LYS 75 Ca -0.24 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.42 3igr h LYS 75 Cb 1.06 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.35 3igr h LYS 75 CO 1.12 0.43 -0.11 -0.91 -0.57 0.00 0.00 179.45 179.42 3igr h ASN 76 N 0.09 0.65 -0.01 0.86 4.21 -1.92 -3.24 115.58 116.23 3igr h ASN 76 Ca 0.01 -0.18 0.00 0.00 1.21 0.00 0.00 56.30 57.34 3igr h ASN 76 Cb 0.64 -0.18 0.00 0.00 -1.12 0.00 0.00 38.32 37.66 3igr h ASN 76 CO 0.05 0.79 -0.13 -0.62 -1.29 0.00 0.00 177.43 176.23 3igr n GLU 77 N -4.18 1.38 -3.82 0.81 1.02 -1.10 -5.00 120.64 109.75 3igr n GLU 77 Ca 0.01 -1.01 -0.26 0.00 -0.02 0.00 0.00 57.16 55.88 3igr n GLU 77 Cb 0.34 -1.22 0.03 0.00 -0.02 0.00 0.00 31.44 30.58 3igr n GLU 77 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 3igr n HIS 78 N 0.29 -2.15 -4.32 -0.32 8.25 0.90 -4.99 115.22 112.89 3igr n HIS 78 Ca 0.07 0.88 -0.19 0.00 -0.26 0.00 0.00 57.72 58.22 3igr n HIS 78 Cb 0.30 -4.19 -0.13 0.00 1.12 0.00 0.00 29.99 27.09 3igr n HIS 78 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3igr s LYS 79 N -6.34 0.83 0.09 -0.41 1.02 -1.11 -4.99 119.74 108.83 3igr s LYS 79 Ca 0.37 -0.64 -0.30 0.00 0.02 0.00 0.00 55.97 55.41 3igr s LYS 79 Cb -0.18 -0.79 -0.06 0.00 -0.52 0.00 0.00 37.83 36.27 3igr s LYS 79 CO 0.82 0.20 1.15 0.42 -0.92 0.00 0.00 175.35 177.02 3igr s ILE 80 N -0.75 4.06 -0.00 2.17 1.01 -1.26 -1.04 121.20 125.39 3igr s ILE 80 Ca 0.01 1.56 0.00 0.00 0.00 0.00 0.00 60.65 62.22 3igr s ILE 80 Cb -0.07 -4.00 0.00 0.00 0.01 0.00 0.00 42.46 38.41 3igr s ILE 80 CO 0.01 0.17 0.81 2.30 0.00 0.00 0.00 174.94 178.22 3igr n ILE 81 N 3.45 0.61 -3.59 2.92 -5.35 0.36 -4.74 119.36 113.01 3igr n ILE 81 Ca 0.07 -0.61 0.01 0.00 -0.27 0.00 0.00 62.75 61.94 3igr n ILE 81 Cb 0.47 0.69 -0.01 0.00 -1.74 0.00 0.00 39.64 39.04 3igr n ILE 81 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3igr s GLY 82 N -0.63 -0.38 0.01 3.28 0.00 -1.20 -0.60 107.32 107.80 3igr s GLY 82 Ca 0.00 1.31 -0.05 0.00 0.00 0.00 0.00 44.72 45.99 3igr s GLY 82 CO 0.00 0.35 0.08 -0.51 0.00 0.00 0.00 173.10 173.02 3igr s THR 83 N -2.08 0.10 -0.11 0.90 -4.23 -0.53 -0.67 115.64 109.03 3igr s THR 83 Ca 0.14 -0.79 -0.03 0.00 -1.18 0.00 0.00 61.69 59.83 3igr s THR 83 Cb 0.04 -0.40 0.04 0.00 1.34 0.00 0.00 72.50 73.52 3igr s THR 83 CO -0.05 -0.43 0.06 -0.69 -0.54 0.00 0.00 174.62 172.97 3igr s VAL 84 N -1.49 0.01 -0.18 2.29 1.01 -0.24 -1.94 120.40 119.87 3igr s VAL 84 Ca -0.15 0.08 -0.00 0.00 0.00 0.00 0.00 61.98 61.91 3igr s VAL 84 Cb -0.08 -0.43 0.01 0.00 0.00 0.00 0.00 36.38 35.87 3igr s VAL 84 CO 0.00 -0.02 -0.15 -0.55 0.00 0.00 0.00 175.10 174.38 3igr s SER 85 N 2.11 3.54 -0.31 3.32 0.15 0.13 -0.26 113.70 122.38 3igr s SER 85 Ca 0.03 -0.54 -0.10 0.00 0.70 0.00 0.00 55.95 56.04 3igr s SER 85 Cb -0.14 -1.56 -0.02 0.00 -1.71 0.00 0.00 66.02 62.59 3igr s SER 85 CO -0.06 0.03 0.17 -0.31 1.20 0.00 0.00 173.24 174.27 3igr s TYR 86 N 1.15 3.18 0.27 3.44 2.02 0.18 -1.12 117.35 126.48 3igr s TYR 86 Ca 0.01 -0.37 0.02 0.00 -0.37 0.00 0.00 57.07 56.36 3igr s TYR 86 Cb -0.14 -2.37 -0.04 0.00 -0.40 0.00 0.00 41.96 39.01 3igr s TYR 86 CO -0.06 -0.38 0.14 -1.54 -1.57 0.00 0.00 175.55 172.15 3igr s SER 87 N 1.66 1.19 -1.22 2.29 1.04 0.08 -1.84 113.70 116.90 3igr s SER 87 Ca 0.05 -1.49 -0.07 0.00 0.48 0.00 0.00 55.95 54.92 3igr s SER 87 Cb -0.17 0.34 0.01 0.00 0.10 0.00 0.00 66.02 66.30 3igr s SER 87 CO 0.08 -0.85 1.06 -3.20 0.98 0.00 0.00 173.24 171.30 3igr n ASN 88 N -0.72 -5.34 -4.71 7.02 5.15 -1.26 -0.43 115.26 114.97 3igr n ASN 88 Ca 0.01 -0.51 -0.41 0.00 -0.60 0.00 0.00 54.58 53.07 3igr n ASN 88 Cb 0.65 -4.66 -0.04 0.00 -0.53 0.00 0.00 39.78 35.20 3igr n ASN 88 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 3igr s ILE 89 N -3.30 4.92 -0.02 -1.44 1.01 -1.26 -4.24 121.20 116.87 3igr s ILE 89 Ca 0.45 1.85 0.06 0.00 0.00 0.00 0.00 60.65 63.01 3igr s ILE 89 Cb -0.20 -4.23 -0.01 0.00 0.01 0.00 0.00 42.46 38.03 3igr s ILE 89 CO 0.67 0.17 -0.21 -0.89 0.00 0.00 0.00 174.94 174.68 3igr s THR 90 N 1.05 1.68 0.00 2.92 2.01 0.32 -5.00 115.64 118.63 3igr s THR 90 Ca 0.47 -0.90 0.00 0.00 0.31 0.00 0.00 61.69 61.57 3igr s THR 90 Cb -0.20 -1.40 0.00 0.00 0.01 0.00 0.00 72.50 70.91 3igr s THR 90 CO 0.24 0.48 0.00 0.54 -0.69 0.00 0.00 174.62 175.18 3igr n ARG 91 N 2.65 3.33 -1.56 4.92 5.12 -1.26 -1.10 116.66 128.76 3igr n ARG 91 Ca -0.16 0.00 -0.48 0.00 -1.93 0.00 0.00 57.85 55.28 3igr n ARG 91 Cb 0.53 0.00 -0.04 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 1.14 -0.84 -1.55 7.35 -1.26 -0.70 117.46 121.60 3igr n PHE 92 Ca 0.00 0.72 0.08 0.00 -0.76 0.00 0.00 57.45 57.49 3igr n PHE 92 Cb 0.00 -2.24 0.34 0.00 0.35 0.00 0.00 39.48 37.92 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 1.51 3.93 -0.09 -7.13 -0.04 -1.26 -4.84 135.00 127.08 3igr n PRO 93 Ca 0.14 -2.95 -0.15 0.00 -0.04 0.00 0.00 63.50 60.50 3igr n PRO 93 Cb 0.25 -2.00 -0.08 0.00 -0.04 0.00 0.00 33.50 31.63 3igr n PRO 93 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3igr n PHE 94 N 0.35 0.00 -3.86 0.54 7.35 0.12 -5.04 117.46 116.92 3igr n PHE 94 Ca 0.24 0.00 -0.28 0.00 -0.76 0.00 0.00 57.45 56.66 3igr n PHE 94 Cb 1.00 -0.67 0.00 0.00 0.35 0.00 0.00 39.48 40.16 3igr n PHE 94 CO 0.00 0.00 0.00 0.72 -0.76 0.00 0.00 176.76 176.72 3igr n HIS 95 N -3.32 -1.73 -4.10 -5.13 8.25 0.01 -4.68 115.22 104.52 3igr n HIS 95 Ca -0.33 0.63 -0.08 0.00 -0.26 0.00 0.00 57.72 57.68 3igr n HIS 95 Cb 0.80 -3.65 -0.10 0.00 1.12 0.00 0.00 29.99 28.17 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 -3.77 0.58 0.25 -1.41 0.00 -0.26 0.41 121.76 117.56 3igr s ALA 96 Ca 0.17 -1.22 -0.19 0.00 0.00 0.00 0.00 51.96 50.73 3igr s ALA 96 Cb -0.06 0.25 0.02 0.00 0.00 0.00 0.00 23.12 23.32 3igr s ALA 96 CO 0.88 -0.34 0.62 0.20 0.00 0.00 0.00 175.76 177.12 3igr s GLY 97 N -2.90 0.02 -0.13 0.00 0.00 -0.91 -0.52 107.32 102.88 3igr s GLY 97 Ca 0.07 -0.38 -0.05 0.00 0.00 0.00 0.00 44.72 44.37 3igr s GLY 97 CO -0.09 -0.23 0.05 -1.58 0.00 0.00 0.00 173.10 171.25 3igr s HIS 98 N -3.92 3.28 -0.13 1.90 2.46 0.43 -4.29 115.29 115.02 3igr s HIS 98 Ca 0.13 0.21 -0.03 0.00 0.47 0.00 0.00 55.06 55.84 3igr s HIS 98 Cb -0.03 -1.92 -0.03 0.00 -0.13 0.00 0.00 32.58 30.47 3igr s HIS 98 CO 0.04 0.41 -0.04 0.54 -2.47 0.00 0.00 174.74 173.23 3igr s VAL 99 N -0.48 3.94 0.02 0.89 0.11 -1.26 -0.75 120.40 122.88 3igr s VAL 99 Ca 0.10 -0.36 0.04 0.00 -2.93 0.00 0.00 61.98 58.83 3igr s VAL 99 Cb -0.12 -2.70 -0.02 0.00 -1.53 0.00 0.00 36.38 32.02 3igr s VAL 99 CO 0.02 0.53 -0.11 -0.83 -3.33 0.00 0.00 175.10 171.38 3igr s GLY 100 N -0.03 0.61 0.09 6.54 0.00 -0.27 -4.62 107.32 109.63 3igr s GLY 100 Ca 0.01 -0.66 -0.08 0.00 0.00 0.00 0.00 44.72 44.00 3igr s GLY 100 CO 0.03 -0.63 0.18 -2.52 0.00 0.00 0.00 173.10 170.15 3igr s TYR 101 N -0.72 0.20 0.10 1.90 1.13 -1.26 0.22 117.35 118.93 3igr s TYR 101 Ca 0.00 -0.64 -0.13 0.00 -1.41 0.00 0.00 57.07 54.89 3igr s TYR 101 Cb -0.07 -0.09 0.02 0.00 -1.10 0.00 0.00 41.96 40.73 3igr s TYR 101 CO 0.01 -0.54 0.31 -1.54 -2.51 0.00 0.00 175.55 171.27 3igr s SER 102 N -2.87 -0.09 0.00 -0.18 1.04 -0.82 -4.97 113.70 105.81 3igr s SER 102 Ca 0.06 -0.42 0.00 0.00 0.48 0.00 0.00 55.95 56.08 3igr s SER 102 Cb 0.05 0.41 -0.00 0.00 0.10 0.00 0.00 66.02 66.58 3igr s SER 102 CO -0.10 -0.77 -0.01 -0.22 0.98 0.00 0.00 173.24 173.11 3igr s LEU 103 N -2.72 2.03 0.28 2.42 2.96 -1.26 -1.45 118.68 120.94 3igr s LEU 103 Ca 0.03 -0.07 -0.29 0.00 -0.22 0.00 0.00 54.13 53.57 3igr s LEU 103 Cb 0.03 -0.04 -0.13 0.00 0.50 0.00 0.00 46.19 46.54 3igr s LEU 103 CO -0.10 -0.02 1.25 -0.67 -1.32 0.00 0.00 176.35 175.49 3igr n ASP 104 N 2.91 2.31 0.26 3.68 2.03 0.24 -4.90 116.55 123.07 3igr n ASP 104 Ca -0.13 1.17 0.14 0.00 0.52 0.00 0.00 54.79 56.49 3igr n ASP 104 Cb 0.59 -1.40 0.66 0.00 -0.72 0.00 0.00 41.12 40.26 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 3.04 0.00 0.82 1.67 4.64 -1.96 -1.98 113.55 119.78 3igr h SER 105 Ca -0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 3igr h SER 105 Cb 1.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.39 3igr h SER 105 CO 0.67 0.12 0.00 -0.62 -0.87 0.00 0.00 176.83 176.13 3igr n GLU 106 N -3.39 0.16 -0.37 4.77 -0.58 -1.26 -3.64 120.64 116.34 3igr n GLU 106 Ca -0.01 0.01 0.08 0.00 -0.42 0.00 0.00 57.16 56.82 3igr n GLU 106 Cb 0.31 -1.50 0.24 0.00 -0.57 0.00 0.00 31.44 29.92 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 -1.42 0.88 -2.10 -0.32 4.01 -0.75 -5.02 117.16 112.45 3igr n TYR 107 Ca 0.10 -0.62 -0.34 0.00 -0.16 0.00 0.00 57.90 56.88 3igr n TYR 107 Cb 0.30 -0.15 0.02 0.00 -0.31 0.00 0.00 39.34 39.19 3igr n TYR 107 CO 0.00 0.00 0.00 -1.14 -0.46 0.00 0.00 176.86 175.26 3igr s GLN 108 N -1.64 3.20 0.00 -0.72 2.00 -1.24 -4.10 119.66 117.15 3igr s GLN 108 Ca 0.37 1.51 0.00 0.00 -2.00 0.00 0.00 55.36 55.24 3igr s GLN 108 Cb 0.24 -1.99 0.00 0.00 0.80 0.00 0.00 33.01 32.05 3igr s GLN 108 CO 0.18 -0.96 0.00 0.41 -0.50 0.00 0.00 175.29 174.42 3igr n GLY 109 N -0.14 0.62 0.48 2.59 0.00 -1.26 -4.90 105.19 102.57 3igr n GLY 109 Ca 0.11 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.18 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 -2.77 1.99 -1.24 1.61 4.01 -1.26 -4.98 118.16 115.52 3igr n LYS 110 Ca 0.00 -1.65 -0.08 0.00 -0.51 0.00 0.00 58.31 56.07 3igr n LYS 110 Cb 0.00 -1.21 -0.04 0.00 -0.51 0.00 0.00 35.03 33.28 3igr n LYS 110 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 3igr n GLY 111 N 0.41 0.97 0.73 0.72 0.00 -1.26 -5.05 105.19 101.72 3igr n GLY 111 Ca 0.08 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.77 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 -2.58 0.16 0.00 -0.61 5.41 -1.26 -2.12 119.36 118.36 3igr n ILE 112 Ca -0.08 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.67 3igr n ILE 112 Cb 0.36 -0.41 0.00 0.00 -0.71 0.00 0.00 39.64 38.88 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 0.56 0.00 -0.16 0.38 0.63 -1.26 -1.24 116.66 115.56 3igr n ARG 114 Ca 0.00 0.00 -0.08 0.00 -0.92 0.00 0.00 57.85 56.85 3igr n ARG 114 Cb 0.13 0.00 0.01 0.00 0.45 0.00 0.00 32.46 33.04 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 0.68 -0.51 -0.14 3.08 -1.84 0.33 114.38 115.98 3igr h ARG 115 Ca 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 59.94 3igr h ARG 115 Cb 0.00 -0.12 -0.03 0.00 0.08 0.00 0.00 29.97 29.91 3igr h ARG 115 CO 0.00 0.59 0.33 0.00 -1.07 0.00 0.00 179.97 179.82 3igr h ALA 116 N 1.06 0.65 -0.18 0.04 0.00 -1.44 -1.84 119.26 117.55 3igr h ALA 116 Ca 0.16 -0.04 -0.17 0.00 0.00 0.00 0.00 54.91 54.86 3igr h ALA 116 Cb 0.14 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.73 3igr h ALA 116 CO -0.02 0.11 -0.55 0.28 0.00 0.00 0.00 179.25 179.08 3igr h VAL 117 N 0.69 1.31 -0.62 0.00 2.07 -1.79 -2.83 116.25 115.08 3igr h VAL 117 Ca 0.19 -1.78 0.04 0.00 0.82 0.00 0.00 66.70 65.97 3igr h VAL 117 Cb -0.06 1.92 -0.04 0.00 -1.52 0.00 0.00 31.29 31.59 3igr h VAL 117 CO -0.04 0.56 0.37 -1.13 0.02 0.00 0.00 177.57 177.34 3igr h ASN 118 N 0.39 0.58 0.28 0.57 -1.24 -0.81 0.76 115.58 116.11 3igr h ASN 118 Ca -0.02 0.01 -0.21 0.00 0.71 0.00 0.00 56.30 56.80 3igr h ASN 118 Cb 1.17 -0.11 -0.00 0.00 0.73 0.00 0.00 38.32 40.10 3igr h ASN 118 CO 0.12 0.40 -0.83 1.62 -1.29 0.00 0.00 177.43 177.44 3igr h VAL 119 N 0.71 1.39 0.02 2.57 3.04 -1.36 -2.00 116.25 120.61 3igr h VAL 119 Ca 0.26 -2.29 -0.24 0.00 -1.01 0.00 0.00 66.70 63.42 3igr h VAL 119 Cb 0.07 2.26 0.01 0.00 -2.01 0.00 0.00 31.29 31.61 3igr h VAL 119 CO -0.13 0.69 -1.00 0.71 -1.01 0.00 0.00 177.57 176.83 3igr h THR 120 N 0.26 1.38 -0.56 3.17 1.35 -1.39 -2.49 112.91 114.64 3igr h THR 120 Ca -0.05 -2.46 0.03 0.00 -0.55 0.00 0.00 66.41 63.37 3igr h THR 120 Cb 1.44 2.47 -0.04 0.00 -1.73 0.00 0.00 68.15 70.30 3igr h THR 120 CO 0.14 0.74 0.33 0.40 -0.25 0.00 0.00 175.52 176.89 3igr h ILE 121 N 0.25 1.05 -0.84 6.82 5.03 -0.84 -2.48 117.51 126.50 3igr h ILE 121 Ca -0.10 -0.23 0.06 0.00 -0.12 0.00 0.00 64.86 64.47 3igr h ILE 121 Cb 1.65 0.34 -0.06 0.00 -3.03 0.00 0.00 36.82 35.72 3igr h ILE 121 CO 0.18 0.12 0.52 -0.78 -0.68 0.00 0.00 178.15 177.51 3igr h ASP 122 N 0.66 0.82 0.00 1.72 3.58 -1.34 -1.01 116.42 120.85 3igr h ASP 122 Ca 0.23 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.69 3igr h ASP 122 Cb 0.03 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.92 3igr h ASP 122 CO -0.10 0.53 0.00 1.87 -2.88 0.00 0.00 179.24 178.66 3igr n TRP 123 N -4.62 0.00 0.00 0.28 -0.00 -0.94 -1.12 117.44 111.04 3igr n TRP 123 Ca 0.12 -0.26 0.00 0.00 -0.00 0.00 0.00 57.50 57.36 3igr n TRP 123 Cb 0.16 -0.21 0.00 0.00 -0.00 0.00 0.00 31.31 31.26 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 1.06 0.00 -0.07 5.87 3.72 -0.38 -0.35 117.46 127.30 3igr n PHE 125 Ca 0.00 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.26 3igr n PHE 125 Cb 0.20 0.00 -0.13 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 -0.00 0.01 -1.08 1.57 -1.37 -2.19 116.57 113.52 3igr h LYS 126 Ca 0.00 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.49 3igr h LYS 126 Cb 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.27 3igr h LYS 126 CO 0.00 0.98 -1.65 0.00 -0.57 0.00 0.00 179.45 178.22 3igr h ALA 127 N -0.00 0.69 -0.04 3.86 0.00 -0.89 -3.36 119.26 119.51 3igr h ALA 127 Ca -0.00 -1.39 0.00 0.00 0.00 0.00 0.00 54.91 53.52 3igr h ALA 127 Cb 0.98 0.43 0.00 0.00 0.00 0.00 0.00 17.79 19.20 3igr h ALA 127 CO 0.00 1.52 0.00 1.04 0.00 0.00 0.00 179.25 181.81 3igr n GLN 128 N -3.13 2.18 -4.04 0.00 1.13 -0.87 -4.99 117.38 107.66 3igr n GLN 128 Ca -0.16 -1.87 -0.31 0.00 -1.94 0.00 0.00 57.00 52.72 3igr n GLN 128 Cb 1.04 -1.44 -0.01 0.00 0.11 0.00 0.00 30.24 29.94 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 1.29 -2.89 -4.79 1.08 5.15 -0.82 -4.91 115.26 109.37 3igr n ASN 129 Ca 0.13 -0.93 -0.36 0.00 -0.60 0.00 0.00 54.58 52.83 3igr n ASN 129 Cb 0.57 -3.23 -0.04 0.00 -0.53 0.00 0.00 39.78 36.55 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 -7.17 4.06 -0.04 1.20 1.43 -1.25 -4.88 118.68 112.04 3igr s LEU 130 Ca 0.50 1.97 0.10 0.00 -1.03 0.00 0.00 54.13 55.67 3igr s LEU 130 Cb -0.26 -4.30 -0.23 0.00 0.03 0.00 0.00 46.19 41.43 3igr s LEU 130 CO 0.88 -0.53 0.69 -0.74 0.23 0.00 0.00 176.35 176.89 3igr h HIS 131 N 2.26 0.05 -2.78 0.29 -0.00 -0.33 -3.43 115.15 111.21 3igr h HIS 131 Ca -0.49 -0.04 -0.13 0.00 -0.00 0.00 0.00 60.37 59.72 3igr h HIS 131 Cb 1.21 -0.00 -0.25 0.00 -0.00 0.00 0.00 27.41 28.37 3igr h HIS 131 CO 0.58 1.07 -0.27 0.50 -0.00 0.00 0.00 177.93 179.81 3igr s ARG 132 N -2.60 0.44 0.48 5.26 3.52 -0.86 -0.07 118.95 125.11 3igr s ARG 132 Ca -0.06 0.58 0.01 0.00 -0.13 0.00 0.00 55.73 56.13 3igr s ARG 132 Cb 0.08 0.18 -0.00 0.00 -1.56 0.00 0.00 34.95 33.64 3igr s ARG 132 CO 0.82 -0.07 0.02 -0.89 -0.81 0.00 0.00 175.30 174.37 3igr n ILE 133 N 3.11 0.00 0.00 4.11 2.08 -0.27 -2.14 119.36 126.24 3igr n ILE 133 Ca -0.15 -2.32 0.00 0.00 0.56 0.00 0.00 62.75 60.84 3igr n ILE 133 Cb 0.57 0.52 0.00 0.00 -0.75 0.00 0.00 39.64 39.98 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 -1.39 0.00 -2.91 -1.39 0.00 -0.66 -1.01 120.51 113.15 3igr n ALA 135 Ca -0.20 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.09 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 -1.54 0.38 -0.01 0.00 0.00 -1.26 -0.66 121.76 118.66 3igr s ALA 136 Ca 0.00 -0.15 -0.05 0.00 0.00 0.00 0.00 51.96 51.76 3igr s ALA 136 Cb 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 23.12 22.99 3igr s ALA 136 CO 0.00 0.07 0.10 1.52 0.00 0.00 0.00 175.76 177.45 3igr s TYR 137 N 0.06 0.03 0.14 0.00 -0.85 -0.93 -4.93 117.35 110.87 3igr s TYR 137 Ca -0.00 -0.08 -0.31 0.00 -0.52 0.00 0.00 57.07 56.16 3igr s TYR 137 Cb -0.04 -0.05 -0.08 0.00 0.38 0.00 0.00 41.96 42.17 3igr s TYR 137 CO -0.00 -0.21 1.40 0.42 -1.52 0.00 0.00 175.55 175.64 3igr s ILE 138 N -1.00 3.18 0.46 -3.49 1.01 -1.26 -0.22 121.20 119.88 3igr s ILE 138 Ca -0.11 0.86 0.20 0.00 0.00 0.00 0.00 60.65 61.61 3igr s ILE 138 Cb -0.06 -3.55 0.39 0.00 0.01 0.00 0.00 42.46 39.25 3igr s ILE 138 CO 0.01 0.08 1.90 -0.65 0.00 0.00 0.00 174.94 176.28 3igr h PRO 139 N 6.53 0.27 -0.00 2.79 0.11 -1.94 0.97 132.00 140.73 3igr h PRO 139 Ca -0.43 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3igr h PRO 139 Cb 1.21 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3igr h PRO 139 CO 0.85 0.18 -0.03 2.89 -0.21 0.00 0.00 178.00 181.68 3igr n ARG 140 N -4.44 0.81 -2.24 1.05 1.85 -1.26 -4.33 116.66 108.10 3igr n ARG 140 Ca 0.16 -0.15 -0.41 0.00 -1.00 0.00 0.00 57.85 56.45 3igr n ARG 140 Cb 0.67 -1.50 -0.01 0.00 -1.05 0.00 0.00 32.46 30.58 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 -0.97 4.38 -0.07 2.89 2.85 0.33 -4.80 115.26 119.88 3igr n ASN 141 Ca 0.18 -2.87 0.02 0.00 -0.11 0.00 0.00 54.58 51.81 3igr n ASN 141 Cb 0.21 -1.70 0.35 0.00 1.24 0.00 0.00 39.78 39.88 3igr n ASN 141 CO 0.00 0.00 0.00 1.05 -2.11 0.00 0.00 177.26 176.20 3igr h GLU 142 N 7.36 0.68 -0.31 1.20 -0.00 -1.84 -1.46 114.58 120.21 3igr h GLU 142 Ca 0.46 -0.06 -0.02 0.00 -0.00 0.00 0.00 59.36 59.74 3igr h GLU 142 Cb 0.81 -0.15 -0.01 0.00 -0.00 0.00 0.00 28.75 29.40 3igr h GLU 142 CO 1.58 0.48 0.10 0.87 -0.00 0.00 0.00 179.01 182.04 3igr h LYS 143 N 0.69 0.48 -0.55 1.06 1.57 -1.97 -1.06 116.57 116.80 3igr h LYS 143 Ca 0.18 -0.10 -0.07 0.00 -1.87 0.00 0.00 60.65 58.79 3igr h LYS 143 Cb -0.02 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 3igr h LYS 143 CO -0.03 0.52 0.08 1.03 -0.57 0.00 0.00 179.45 180.48 3igr h SER 144 N 0.35 0.88 -0.66 0.86 0.87 -1.92 -2.56 113.55 111.37 3igr h SER 144 Ca 0.10 -0.27 0.04 0.00 -1.23 0.00 0.00 61.79 60.44 3igr h SER 144 Cb 0.24 -0.23 -0.05 0.00 -0.44 0.00 0.00 62.40 61.91 3igr h SER 144 CO -0.00 0.92 0.39 0.00 -0.53 0.00 0.00 176.83 177.61 3igr h ALA 145 N 0.99 0.88 -0.41 6.23 0.00 -0.98 -2.33 119.26 123.63 3igr h ALA 145 Ca 0.16 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.96 3igr h ALA 145 Cb 0.43 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 3igr h ALA 145 CO 0.01 0.11 -0.18 0.87 0.00 0.00 0.00 179.25 180.06 3igr h LYS 146 N 0.74 0.80 0.41 0.00 6.56 -1.09 -0.36 116.57 123.63 3igr h LYS 146 Ca 0.28 -0.30 -0.01 0.00 -1.06 0.00 0.00 60.65 59.56 3igr h LYS 146 Cb 0.11 -0.05 -0.02 0.00 -0.57 0.00 0.00 32.23 31.70 3igr h LYS 146 CO -0.14 0.92 -0.37 0.28 -2.06 0.00 0.00 179.45 178.07 3igr h VAL 147 N 0.70 0.24 -0.64 0.50 2.07 -1.23 -0.63 116.25 117.26 3igr h VAL 147 Ca 0.10 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.65 3igr h VAL 147 Cb 0.69 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 3igr h VAL 147 CO 0.05 0.00 0.40 -0.07 0.02 0.00 0.00 177.57 177.97 3igr h LEU 148 N -0.79 0.65 -0.76 2.57 3.38 -1.19 -1.69 115.31 117.47 3igr h LEU 148 Ca -0.04 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.94 3igr h LEU 148 Cb 0.70 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.27 3igr h LEU 148 CO -0.04 0.45 0.50 0.00 0.09 0.00 0.00 178.44 179.44 3igr h ALA 149 N 1.27 0.96 0.00 1.53 0.00 -0.99 -1.98 119.26 120.06 3igr h ALA 149 Ca 0.26 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 3igr h ALA 149 Cb 0.02 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.49 3igr h ALA 149 CO -0.10 0.39 -0.14 0.00 0.00 0.00 0.00 179.25 179.39 3igr h ALA 150 N 1.28 1.20 -0.37 0.00 0.00 -0.22 -2.29 119.26 118.86 3igr h ALA 150 Ca 0.28 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3igr h ALA 150 Cb -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.65 3igr h ALA 150 CO -0.06 0.18 0.00 1.28 0.00 0.00 0.00 179.25 180.65 3igr n LEU 151 N -3.56 3.06 -0.27 0.00 4.77 -0.85 -4.96 117.00 115.19 3igr n LEU 151 Ca -0.01 -1.34 -0.03 0.00 -0.03 0.00 0.00 56.01 54.59 3igr n LEU 151 Cb 0.28 -0.24 -0.01 0.00 -2.33 0.00 0.00 43.42 41.12 3igr n LEU 151 CO 0.31 0.67 -0.03 0.61 -1.33 0.00 0.00 177.39 177.61 3igr n GLY 152 N 1.42 0.62 3.76 -0.72 0.00 -0.86 -5.03 105.19 104.38 3igr n GLY 152 Ca 0.19 -0.91 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 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 -2.13 3.13 -0.16 1.61 0.40 -0.79 -4.80 117.98 115.24 3igr s PHE 153 Ca 0.00 1.39 -0.04 0.00 -0.60 0.00 0.00 56.93 57.68 3igr s PHE 153 Cb 0.00 -3.64 -0.03 0.00 0.51 0.00 0.00 43.02 39.87 3igr s PHE 153 CO 0.00 -1.78 -0.03 0.08 0.70 0.00 0.00 175.22 174.19 3igr s VAL 154 N -0.89 3.86 0.15 -0.44 1.01 0.87 -4.64 120.40 120.32 3igr s VAL 154 Ca 0.50 -0.36 -0.31 0.00 0.00 0.00 0.00 61.98 61.81 3igr s VAL 154 Cb -0.39 -2.70 -0.11 0.00 0.00 0.00 0.00 36.38 33.18 3igr s VAL 154 CO 0.49 0.48 1.81 -0.75 0.00 0.00 0.00 175.10 177.13 3igr s LYS 155 N 0.50 4.13 -0.03 2.72 2.20 -1.26 -1.34 119.74 126.66 3igr s LYS 155 Ca -0.03 2.62 0.20 0.00 -0.36 0.00 0.00 55.97 58.39 3igr s LYS 155 Cb -0.14 -3.44 -0.30 0.00 -1.51 0.00 0.00 37.83 32.43 3igr s LYS 155 CO 0.03 -0.83 0.42 0.39 -0.36 0.00 0.00 175.35 175.00 3igr n GLU 156 N 5.20 0.59 -3.98 4.03 1.02 0.14 -4.94 120.64 122.70 3igr n GLU 156 Ca 0.17 -0.18 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3igr n GLU 156 Cb 0.37 -1.46 0.00 0.00 -0.02 0.00 0.00 31.44 30.33 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 1.40 -0.53 2.87 0.62 0.00 -1.14 -4.99 105.19 103.42 3igr n GLY 157 Ca -0.04 -1.12 -0.14 0.00 0.00 0.00 0.00 46.02 44.73 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 -1.97 0.04 -0.40 1.61 2.12 -1.26 -0.59 118.70 118.25 3igr s GLU 158 Ca 0.00 0.28 -0.11 0.00 0.36 0.00 0.00 54.97 55.50 3igr s GLU 158 Cb 0.00 -0.19 0.05 0.00 0.26 0.00 0.00 34.13 34.26 3igr s GLU 158 CO 0.00 -0.15 0.25 0.00 -0.54 0.00 0.00 175.26 174.82 3igr s ALA 159 N 1.03 3.31 0.45 6.30 0.00 0.14 -4.95 121.76 128.04 3igr s ALA 159 Ca -0.08 -1.92 -0.25 0.00 0.00 0.00 0.00 51.96 49.71 3igr s ALA 159 Cb -0.11 -2.67 -0.08 0.00 0.00 0.00 0.00 23.12 20.26 3igr s ALA 159 CO -0.04 -1.53 1.32 0.15 0.00 0.00 0.00 175.76 175.66 3igr s LYS 160 N 1.52 3.72 -1.20 0.00 -0.14 -1.26 -1.39 119.74 120.98 3igr s LYS 160 Ca 0.02 2.17 -0.18 0.00 -1.36 0.00 0.00 55.97 56.63 3igr s LYS 160 Cb -0.21 -2.59 -0.00 0.00 -1.68 0.00 0.00 37.83 33.35 3igr s LYS 160 CO 0.05 -0.71 0.71 1.63 -0.76 0.00 0.00 175.35 176.28 3igr n LYS 161 N -0.25 -1.57 -0.10 1.68 5.02 -1.25 -4.84 118.16 116.86 3igr n LYS 161 Ca 0.06 0.41 -0.19 0.00 -2.02 0.00 0.00 58.31 56.57 3igr n LYS 161 Cb 0.44 -4.06 -0.10 0.00 -0.02 0.00 0.00 35.03 31.29 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 -1.96 0.00 -4.11 2.13 3.20 -0.95 -3.44 116.97 111.84 3igr h TYR 162 Ca -0.66 0.00 -0.51 0.00 3.14 0.00 0.00 58.73 60.70 3igr h TYR 162 Cb 1.37 0.00 -0.25 0.00 1.54 0.00 0.00 36.73 39.38 3igr h TYR 162 CO 0.37 1.24 -0.82 -0.51 -1.64 0.00 0.00 178.16 176.81 3igr s LEU 163 N -7.95 2.16 -0.40 2.82 1.43 -1.18 -4.92 118.68 110.64 3igr s LEU 163 Ca -0.26 -0.47 -0.20 0.00 -1.03 0.00 0.00 54.13 52.17 3igr s LEU 163 Cb 0.05 -0.77 0.01 0.00 0.03 0.00 0.00 46.19 45.51 3igr s LEU 163 CO 0.54 0.10 0.61 -0.47 0.23 0.00 0.00 176.35 177.36 3igr s TYR 164 N -0.79 3.11 -0.07 0.29 5.04 -1.26 -0.45 117.35 123.21 3igr s TYR 164 Ca 0.04 0.08 0.01 0.00 -2.44 0.00 0.00 57.07 54.75 3igr s TYR 164 Cb -0.08 -3.20 0.02 0.00 0.35 0.00 0.00 41.96 39.05 3igr s TYR 164 CO 0.01 -0.74 -0.06 0.42 -1.34 0.00 0.00 175.55 173.84 3igr s ILE 165 N 2.69 0.79 -1.49 3.14 1.01 0.32 -4.58 121.20 123.09 3igr s ILE 165 Ca 0.22 -0.22 -0.10 0.00 0.00 0.00 0.00 60.65 60.55 3igr s ILE 165 Cb -0.15 -0.81 0.07 0.00 0.01 0.00 0.00 42.46 41.58 3igr s ILE 165 CO 0.17 0.30 0.84 -3.20 0.00 0.00 0.00 174.94 173.05 3igr n ASN 166 N 4.42 -3.38 0.00 3.58 5.15 -1.26 -2.15 115.26 121.62 3igr n ASN 166 Ca -0.18 -0.84 0.00 0.00 -0.60 0.00 0.00 54.58 52.96 3igr n ASN 166 Cb 0.51 -3.72 0.00 0.00 -0.53 0.00 0.00 39.78 36.04 3igr n ASN 166 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3igr n GLY 167 N -1.66 0.51 3.39 8.20 0.00 -1.26 -5.04 105.19 109.32 3igr n GLY 167 Ca -0.07 -0.49 -0.15 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.29 0.07 4.61 0.00 -0.91 -5.14 121.76 117.09 3igr s ALA 168 Ca 0.00 0.71 -0.31 0.00 0.00 0.00 0.00 51.96 52.36 3igr s ALA 168 Cb 0.00 0.20 -0.06 0.00 0.00 0.00 0.00 23.12 23.26 3igr s ALA 168 CO 0.00 -0.41 1.19 -1.58 0.00 0.00 0.00 175.76 174.97 3igr s TRP 169 N -1.85 3.45 -0.15 0.00 0.52 -1.26 -0.52 118.94 119.13 3igr s TRP 169 Ca -0.09 1.32 -0.01 0.00 0.02 0.00 0.00 56.10 57.35 3igr s TRP 169 Cb -0.01 -3.41 -0.01 0.00 -1.15 0.00 0.00 33.47 28.88 3igr s TRP 169 CO 0.03 -1.24 -0.12 -1.21 0.02 0.00 0.00 176.95 174.43 3igr s GLU 170 N 0.93 3.34 0.47 4.98 0.41 0.40 -4.70 118.70 124.54 3igr s GLU 170 Ca 0.58 -0.69 -0.23 0.00 -0.41 0.00 0.00 54.97 54.22 3igr s GLU 170 Cb -0.30 -2.68 -0.08 0.00 -1.78 0.00 0.00 34.13 29.29 3igr s GLU 170 CO 0.30 0.11 1.11 -0.25 -0.49 0.00 0.00 175.26 176.04 3igr n ASP 171 N 3.83 1.66 -3.96 -0.19 8.00 -1.26 -0.57 116.55 124.06 3igr n ASP 171 Ca -0.18 1.00 -0.15 0.00 0.71 0.00 0.00 54.79 56.16 3igr n ASP 171 Cb 0.52 -1.43 -0.14 0.00 -0.02 0.00 0.00 41.12 40.05 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 -1.31 0.43 0.07 1.24 3.76 -0.49 -4.24 115.29 114.76 3igr s HIS 172 Ca 0.66 -0.11 -0.30 0.00 -0.15 0.00 0.00 55.06 55.16 3igr s HIS 172 Cb -0.50 -0.28 -0.05 0.00 1.11 0.00 0.00 32.58 32.87 3igr s HIS 172 CO 0.54 -0.01 1.04 0.42 -0.85 0.00 0.00 174.74 175.87 3igr s ILE 173 N -0.21 4.44 -0.17 0.60 -1.09 0.70 -0.68 121.20 124.78 3igr s ILE 173 Ca 0.01 1.88 -0.12 0.00 -2.23 0.00 0.00 60.65 60.18 3igr s ILE 173 Cb -0.02 -4.20 -0.05 0.00 -1.58 0.00 0.00 42.46 36.61 3igr s ILE 173 CO -0.00 0.22 0.23 -0.76 -1.23 0.00 0.00 174.94 173.40 3igr s LEU 174 N 0.49 4.24 0.09 2.97 1.43 0.24 -2.18 118.68 125.96 3igr s LEU 174 Ca 0.51 0.41 0.01 0.00 -1.03 0.00 0.00 54.13 54.04 3igr s LEU 174 Cb -0.25 -2.26 -0.04 0.00 0.03 0.00 0.00 46.19 43.67 3igr s LEU 174 CO 0.30 0.14 -0.05 0.42 0.23 0.00 0.00 176.35 177.38 3igr s THR 175 N 0.36 0.61 0.11 5.49 -4.23 0.16 0.25 115.64 118.39 3igr s THR 175 Ca 0.13 -1.92 -0.14 0.00 -1.18 0.00 0.00 61.69 58.59 3igr s THR 175 Cb -0.12 -1.68 0.02 0.00 1.34 0.00 0.00 72.50 72.06 3igr s THR 175 CO 0.02 -0.87 0.33 -0.94 -0.54 0.00 0.00 174.62 172.62 3igr s SER 176 N -3.03 -0.11 -0.06 3.99 1.04 -0.45 -1.65 113.70 113.44 3igr s SER 176 Ca 0.12 -0.44 0.04 0.00 0.48 0.00 0.00 55.95 56.15 3igr s SER 176 Cb 0.06 0.43 -0.00 0.00 0.10 0.00 0.00 66.02 66.61 3igr s SER 176 CO -0.05 -0.82 -0.18 -0.75 0.98 0.00 0.00 173.24 172.42 3igr s LYS 177 N -3.83 2.01 -0.12 4.02 2.20 -0.18 -0.09 119.74 123.75 3igr s LYS 177 Ca 0.04 -0.64 -0.00 0.00 -0.36 0.00 0.00 55.97 55.01 3igr s LYS 177 Cb 0.03 -1.68 -0.02 0.00 -1.51 0.00 0.00 37.83 34.64 3igr s LYS 177 CO -0.11 0.21 -0.11 0.42 -0.36 0.00 0.00 175.35 175.39 3igr s ILE 178 N 0.18 3.27 -0.59 5.43 1.01 -1.26 -1.12 121.20 128.12 3igr s ILE 178 Ca -0.08 -0.59 -0.23 0.00 0.00 0.00 0.00 60.65 59.74 3igr s ILE 178 Cb -0.13 -2.37 0.05 0.00 0.01 0.00 0.00 42.46 40.01 3igr s ILE 178 CO 0.04 0.53 0.94 0.21 0.00 0.00 0.00 174.94 176.66 3igr s ASN 179 N 0.13 6.27 0.59 3.58 2.47 0.90 -4.90 114.94 123.98 3igr s ASN 179 Ca -0.05 -0.59 0.37 0.00 0.42 0.00 0.00 52.86 53.01 3igr s ASN 179 Cb -0.15 -2.43 1.79 0.00 -1.45 0.00 0.00 41.25 39.01 3igr s ASN 179 CO 0.04 -1.30 2.15 0.44 -3.72 0.00 0.00 177.10 174.71 3igr h ASP 180 N 9.40 0.00 -0.62 -4.21 3.32 -1.95 -2.50 116.42 119.87 3igr h ASP 180 Ca -0.27 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.78 3igr h ASP 180 Cb 1.07 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.62 3igr h ASP 180 CO 1.12 0.02 0.00 0.47 -1.72 0.00 0.00 179.24 179.13 3igr n ASP 181 N -3.18 3.46 -4.63 6.45 8.00 -1.26 -4.97 116.55 120.43 3igr n ASP 181 Ca -0.01 -1.99 -0.44 0.00 0.71 0.00 0.00 54.79 53.06 3igr n ASP 181 Cb 0.21 -0.41 -0.01 0.00 -0.02 0.00 0.00 41.12 40.89 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 1.40 1.60 -4.29 1.24 -0.00 -0.94 -4.99 117.44 111.46 3igr n TRP 182 Ca 0.22 0.64 -0.34 0.00 -0.00 0.00 0.00 57.50 58.02 3igr n TRP 182 Cb 0.55 -2.30 -0.14 0.00 -0.00 0.00 0.00 31.31 29.42 3igr n TRP 182 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 177.69 177.84 3igr s LYS 183 N -1.71 3.38 0.00 5.87 1.02 -1.26 -5.13 119.74 121.91 3igr s LYS 183 Ca 0.58 -0.65 0.09 0.00 0.02 0.00 0.00 55.97 56.00 3igr s LYS 183 Cb -0.64 -2.83 0.51 0.00 -0.52 0.00 0.00 37.83 34.35 3igr s LYS 183 CO 0.60 -0.01 0.97 -0.35 -0.92 0.00 0.00 175.35 175.64