#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ifr s VAL 2 N 0.00 4.86 -0.14 12.58 1.01 -1.26 -0.56 120.40 136.89 2ifr s VAL 2 Ca 0.00 1.26 0.16 0.00 0.00 0.00 0.00 61.98 63.40 2ifr s VAL 2 Cb 0.00 -4.08 -0.24 0.00 0.00 0.00 0.00 36.38 32.06 2ifr s VAL 2 CO 0.00 -0.12 0.33 -0.62 0.00 0.00 0.00 175.10 174.69 2ifr n GLU 3 N 6.00 0.66 -3.69 2.72 1.02 0.10 -4.88 120.64 122.58 2ifr n GLU 3 Ca 0.03 0.10 -0.18 0.00 -0.02 0.00 0.00 57.16 57.08 2ifr n GLU 3 Cb 0.48 -1.63 -0.17 0.00 -0.02 0.00 0.00 31.44 30.10 2ifr n GLU 3 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2ifr s SER 4 N -5.66 0.84 0.00 1.62 0.15 -0.89 -4.94 113.70 104.81 2ifr s SER 4 Ca -0.08 0.10 0.23 0.00 0.70 0.00 0.00 55.95 56.91 2ifr s SER 4 Cb 0.07 -0.07 0.11 0.00 -1.71 0.00 0.00 66.02 64.42 2ifr s SER 4 CO 0.83 -0.22 1.17 -0.46 1.20 0.00 0.00 173.24 175.76 2ifr n ASN 5 N 5.04 2.05 -4.33 5.45 6.94 -1.26 -1.18 115.26 127.96 2ifr n ASN 5 Ca -0.09 -1.52 -0.31 0.00 -0.02 0.00 0.00 54.58 52.64 2ifr n ASN 5 Cb 0.50 0.38 -0.16 0.00 -2.36 0.00 0.00 39.78 38.14 2ifr n ASN 5 CO 0.00 0.00 0.00 0.26 -1.03 0.00 0.00 177.26 176.49 2ifr s TRP 6 N -2.41 2.43 -0.03 -2.53 0.52 -1.26 -1.16 118.94 114.50 2ifr s TRP 6 Ca 0.21 -0.48 0.04 0.00 0.02 0.00 0.00 56.10 55.89 2ifr s TRP 6 Cb 0.18 -1.56 -0.00 0.00 -1.15 0.00 0.00 33.47 30.94 2ifr s TRP 6 CO 0.53 -0.06 -0.14 0.20 0.02 0.00 0.00 176.95 177.50 2ifr s GLY 7 N -0.48 0.75 0.00 0.98 0.00 0.79 -3.32 107.32 106.04 2ifr s GLY 7 Ca 0.06 -0.58 0.00 0.00 0.00 0.00 0.00 44.72 44.19 2ifr s GLY 7 CO 0.01 -0.36 0.00 0.61 0.00 0.00 0.00 173.10 173.36 2ifr n GLY 8 N 3.01 0.66 3.30 0.20 0.00 -0.15 0.72 105.19 112.93 2ifr n GLY 8 Ca -0.17 -1.68 -0.32 0.00 0.00 0.00 0.00 46.02 43.86 2ifr n GLY 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2ifr s ALA 9 N -1.00 2.30 -0.11 4.61 0.00 -0.31 -1.25 121.76 125.99 2ifr s ALA 9 Ca 0.00 -1.00 0.01 0.00 0.00 0.00 0.00 51.96 50.97 2ifr s ALA 9 Cb 0.00 -0.83 0.02 0.00 0.00 0.00 0.00 23.12 22.32 2ifr s ALA 9 CO 0.00 0.38 -0.11 0.42 0.00 0.00 0.00 175.76 176.45 2ifr s ILE 10 N -0.04 1.26 -0.06 0.00 1.01 -0.22 -1.18 121.20 121.97 2ifr s ILE 10 Ca -0.06 -0.47 -0.09 0.00 0.00 0.00 0.00 60.65 60.03 2ifr s ILE 10 Cb -0.15 -1.21 -0.05 0.00 0.01 0.00 0.00 42.46 41.07 2ifr s ILE 10 CO 0.05 0.40 0.23 -0.76 0.00 0.00 0.00 174.94 174.86 2ifr s LEU 11 N 1.36 4.41 -0.11 2.97 1.43 0.15 -0.48 118.68 128.42 2ifr s LEU 11 Ca -0.00 0.61 0.01 0.00 -1.03 0.00 0.00 54.13 53.72 2ifr s LEU 11 Cb -0.14 -2.32 -0.02 0.00 0.03 0.00 0.00 46.19 43.75 2ifr s LEU 11 CO -0.06 0.36 -0.12 -0.63 0.23 0.00 0.00 176.35 176.13 2ifr s ILE 12 N -1.09 3.15 0.00 -0.59 -1.09 -1.26 -1.45 121.20 118.87 2ifr s ILE 12 Ca 0.20 -0.65 0.00 0.00 -2.23 0.00 0.00 60.65 57.97 2ifr s ILE 12 Cb -0.13 -2.30 0.00 0.00 -1.58 0.00 0.00 42.46 38.44 2ifr s ILE 12 CO 0.09 0.55 0.00 0.61 -1.23 0.00 0.00 174.94 174.95 2ifr n GLY 13 N 3.10 1.47 3.30 6.18 0.00 0.19 -5.00 105.19 114.43 2ifr n GLY 13 Ca -0.18 -0.01 -0.11 0.00 0.00 0.00 0.00 46.02 45.72 2ifr n GLY 13 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2ifr s SER 14 N 2.00 -0.21 -1.44 1.61 1.04 -1.26 -4.29 113.70 111.16 2ifr s SER 14 Ca 0.00 -0.20 -0.09 0.00 0.48 0.00 0.00 55.95 56.14 2ifr s SER 14 Cb 0.00 0.42 0.02 0.00 0.10 0.00 0.00 66.02 66.57 2ifr s SER 14 CO 0.00 -0.73 0.98 0.47 0.98 0.00 0.00 173.24 174.94 2ifr n ASP 15 N 0.20 -5.97 -4.72 7.02 8.00 -0.68 -4.69 116.55 115.72 2ifr n ASP 15 Ca -0.17 -0.51 -0.42 0.00 0.71 0.00 0.00 54.79 54.40 2ifr n ASP 15 Cb 0.61 -4.74 -0.03 0.00 -0.02 0.00 0.00 41.12 36.94 2ifr n ASP 15 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2ifr s PHE 16 N -3.26 3.22 -0.07 1.24 2.99 -0.57 -1.71 117.98 119.81 2ifr s PHE 16 Ca 0.52 0.93 -0.07 0.00 0.00 0.00 0.00 56.93 58.32 2ifr s PHE 16 Cb -0.24 -3.71 -0.02 0.00 0.00 0.00 0.00 43.02 39.05 2ifr s PHE 16 CO 0.65 -2.49 -0.13 -0.25 -0.00 0.00 0.00 175.22 173.00 2ifr n ASP 17 N 3.85 0.76 -4.10 1.36 10.43 0.12 -4.61 116.55 124.35 2ifr n ASP 17 Ca 0.11 0.18 -0.18 0.00 2.57 0.00 0.00 54.79 57.47 2ifr n ASP 17 Cb 0.42 -0.60 -0.13 0.00 1.84 0.00 0.00 41.12 42.64 2ifr n ASP 17 CO 0.00 0.00 0.00 0.42 -1.07 0.00 0.00 177.20 176.55 2ifr s THR 18 N -1.71 0.91 -0.06 -3.53 -4.23 -1.25 0.22 115.64 106.00 2ifr s THR 18 Ca -0.11 -0.92 0.00 0.00 -1.18 0.00 0.00 61.69 59.49 2ifr s THR 18 Cb 0.01 -0.85 0.02 0.00 1.34 0.00 0.00 72.50 73.03 2ifr s THR 18 CO 0.16 -0.06 -0.04 -0.69 -0.54 0.00 0.00 174.62 173.45 2ifr s VAL 19 N -0.87 0.60 0.10 2.29 1.01 -0.59 -1.64 120.40 121.30 2ifr s VAL 19 Ca -0.01 -0.10 -0.11 0.00 0.00 0.00 0.00 61.98 61.76 2ifr s VAL 19 Cb -0.08 -0.66 0.01 0.00 0.00 0.00 0.00 36.38 35.66 2ifr s VAL 19 CO 0.01 0.27 0.27 -0.94 0.00 0.00 0.00 175.10 174.70 2ifr s SER 20 N 1.35 -0.01 -0.04 3.32 1.04 -0.16 -1.32 113.70 117.87 2ifr s SER 20 Ca -0.04 -0.52 -0.31 0.00 0.48 0.00 0.00 55.95 55.56 2ifr s SER 20 Cb -0.14 0.39 0.12 0.00 0.10 0.00 0.00 66.02 66.49 2ifr s SER 20 CO -0.03 -0.77 1.16 0.00 0.98 0.00 0.00 173.24 174.59 2ifr s ALA 21 N -3.78 -2.04 -0.14 5.32 0.00 -0.60 -0.58 121.76 119.94 2ifr s ALA 21 Ca 0.04 0.94 -0.02 0.00 0.00 0.00 0.00 51.96 52.92 2ifr s ALA 21 Cb 0.04 0.26 -0.02 0.00 0.00 0.00 0.00 23.12 23.39 2ifr s ALA 21 CO -0.11 -0.85 -0.09 0.99 0.00 0.00 0.00 175.76 175.69 2ifr s THR 22 N -2.65 3.37 0.07 0.00 2.01 -0.43 0.16 115.64 118.17 2ifr s THR 22 Ca 0.11 -0.54 0.08 0.00 0.31 0.00 0.00 61.69 61.64 2ifr s THR 22 Cb 0.01 -2.45 -0.03 0.00 0.01 0.00 0.00 72.50 70.05 2ifr s THR 22 CO -0.04 0.51 -0.21 0.00 -0.69 0.00 0.00 174.62 174.19 2ifr s ALA 23 N 0.38 1.79 0.26 7.40 0.00 0.70 0.13 121.76 132.43 2ifr s ALA 23 Ca -0.08 -1.14 -0.13 0.00 0.00 0.00 0.00 51.96 50.60 2ifr s ALA 23 Cb -0.15 -0.30 -0.08 0.00 0.00 0.00 0.00 23.12 22.58 2ifr s ALA 23 CO 0.04 0.38 0.65 0.54 0.00 0.00 0.00 175.76 177.37 2ifr s ASN 24 N -1.49 6.75 -0.20 0.00 2.20 -1.23 -0.16 114.94 120.81 2ifr s ASN 24 Ca 0.07 1.14 -0.19 0.00 -0.94 0.00 0.00 52.86 52.94 2ifr s ASN 24 Cb -0.09 -2.31 -0.03 0.00 -2.00 0.00 0.00 41.25 36.81 2ifr s ASN 24 CO 0.03 -0.10 0.54 -0.69 -2.94 0.00 0.00 177.10 173.94 2ifr s VAL 25 N -1.82 5.09 0.54 3.54 1.01 0.32 -4.68 120.40 124.40 2ifr s VAL 25 Ca 0.49 0.99 -0.02 0.00 0.00 0.00 0.00 61.98 63.44 2ifr s VAL 25 Cb -0.12 -3.86 0.01 0.00 0.00 0.00 0.00 36.38 32.42 2ifr s VAL 25 CO 0.19 0.16 0.80 -2.16 0.00 0.00 0.00 175.10 174.10 2ifr s PRO 26 N 1.70 2.86 0.25 2.72 0.04 -1.26 0.23 135.00 141.54 2ifr s PRO 26 Ca 0.25 -0.33 -0.14 0.00 0.04 0.00 0.00 61.00 60.82 2ifr s PRO 26 Cb -0.15 -2.41 -0.08 0.00 0.04 0.00 0.00 34.50 31.90 2ifr s PRO 26 CO 0.10 -0.58 0.64 -1.54 0.04 0.00 0.00 177.00 175.67 2ifr s SER 27 N -4.30 6.78 0.12 6.66 1.04 0.16 -4.70 113.70 119.46 2ifr s SER 27 Ca 0.53 1.15 0.06 0.00 0.48 0.00 0.00 55.95 58.17 2ifr s SER 27 Cb -0.10 -2.32 -0.04 0.00 0.10 0.00 0.00 66.02 63.66 2ifr s SER 27 CO 0.41 -0.08 -0.15 0.00 0.98 0.00 0.00 173.24 174.41 2ifr s ALA 28 N -1.78 1.51 0.32 5.32 0.00 -1.26 -1.34 121.76 124.54 2ifr s ALA 28 Ca 0.48 -1.28 0.02 0.00 0.00 0.00 0.00 51.96 51.18 2ifr s ALA 28 Cb -0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 23.12 22.90 2ifr s ALA 28 CO 0.19 0.13 0.38 0.45 0.00 0.00 0.00 175.76 176.91 2ifr n SER 29 N 0.61 -1.02 0.00 0.00 2.88 -0.31 -4.42 113.62 111.37 2ifr n SER 29 Ca -0.16 -2.87 0.00 0.00 -1.33 0.00 0.00 58.87 54.51 2ifr n SER 29 Cb 0.57 2.04 0.00 0.00 -0.75 0.00 0.00 64.21 66.07 2ifr n SER 29 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2ifr n GLY 30 N -0.56 0.82 0.00 0.46 0.00 -1.26 -1.90 105.19 102.75 2ifr n GLY 30 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 2ifr n GLY 30 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2ifr n GLY 31 N -0.80 3.52 0.31 -0.02 0.00 -1.26 -4.58 105.19 102.36 2ifr n GLY 31 Ca 0.00 -1.70 0.14 0.00 0.00 0.00 0.00 46.02 44.47 2ifr n GLY 31 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2ifr h SER 32 N 0.00 0.00 -0.07 1.61 4.64 -1.95 -0.91 113.55 116.87 2ifr h SER 32 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2ifr h SER 32 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2ifr h SER 32 CO 0.00 0.00 0.00 -1.54 -0.87 0.00 0.00 176.83 174.42 2ifr n SER 33 N -4.05 2.25 -4.85 4.97 3.41 -1.26 -4.34 113.62 109.76 2ifr n SER 33 Ca -0.00 -1.75 -0.34 0.00 -0.26 0.00 0.00 58.87 56.51 2ifr n SER 33 Cb 0.21 -0.03 -0.06 0.00 -0.26 0.00 0.00 64.21 64.07 2ifr n SER 33 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2ifr s ALA 34 N -1.94 3.49 0.38 7.33 0.00 -0.40 -4.07 121.76 126.54 2ifr s ALA 34 Ca 0.34 -0.06 -0.10 0.00 0.00 0.00 0.00 51.96 52.13 2ifr s ALA 34 Cb 0.20 -2.62 0.04 0.00 0.00 0.00 0.00 23.12 20.75 2ifr s ALA 34 CO 0.31 0.41 0.68 0.00 0.00 0.00 0.00 175.76 177.17 2ifr n ALA 35 N 0.33 -1.27 -3.66 0.00 0.00 0.01 0.13 120.51 116.05 2ifr n ALA 35 Ca -0.02 -1.37 -0.04 0.00 0.00 0.00 0.00 53.44 52.01 2ifr n ALA 35 Cb 0.52 1.10 -0.01 0.00 0.00 0.00 0.00 19.45 21.05 2ifr n ALA 35 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 2ifr s GLY 36 N -3.08 -0.32 0.01 0.00 0.00 -0.61 -0.60 107.32 102.72 2ifr s GLY 36 Ca 0.20 0.48 -0.09 0.00 0.00 0.00 0.00 44.72 45.31 2ifr s GLY 36 CO 0.15 0.13 0.17 -1.08 0.00 0.00 0.00 173.10 172.47 2ifr s THR 37 N -3.14 0.09 -0.06 0.90 -1.32 -1.02 -1.14 115.64 109.95 2ifr s THR 37 Ca 0.10 -0.75 0.04 0.00 -1.21 0.00 0.00 61.69 59.86 2ifr s THR 37 Cb -0.01 -0.63 0.00 0.00 -1.51 0.00 0.00 72.50 70.36 2ifr s THR 37 CO -0.02 -0.41 -0.17 0.00 -2.21 0.00 0.00 174.62 171.81 2ifr s ALA 38 N -1.80 1.56 0.15 11.08 0.00 -0.48 -0.78 121.76 131.48 2ifr s ALA 38 Ca -0.11 -0.65 -0.17 0.00 0.00 0.00 0.00 51.96 51.03 2ifr s ALA 38 Cb -0.05 -0.58 0.04 0.00 0.00 0.00 0.00 23.12 22.52 2ifr s ALA 38 CO -0.00 0.23 0.45 1.67 0.00 0.00 0.00 175.76 178.11 2ifr s TRP 39 N 0.31 -0.19 0.15 0.00 1.48 -0.33 -1.48 118.94 118.88 2ifr s TRP 39 Ca -0.10 -0.12 0.10 0.00 -1.06 0.00 0.00 56.10 54.92 2ifr s TRP 39 Cb -0.14 0.32 -0.04 0.00 -1.16 0.00 0.00 33.47 32.44 2ifr s TRP 39 CO 0.04 -0.78 -0.20 0.14 -4.06 0.00 0.00 176.95 172.09 2ifr s VAL 40 N -3.82 2.63 0.16 -0.66 -7.23 -0.66 -1.24 120.40 109.58 2ifr s VAL 40 Ca 0.05 -1.74 -0.23 0.00 -1.81 0.00 0.00 61.98 58.25 2ifr s VAL 40 Cb 0.01 -2.23 0.08 0.00 0.56 0.00 0.00 36.38 34.79 2ifr s VAL 40 CO -0.09 -0.00 1.06 -0.83 -0.31 0.00 0.00 175.10 174.93 2ifr s GLY 41 N -2.40 0.04 -0.06 2.32 0.00 -0.53 -2.03 107.32 104.66 2ifr s GLY 41 Ca 0.19 -0.23 0.03 0.00 0.00 0.00 0.00 44.72 44.71 2ifr s GLY 41 CO 0.10 2.38 -0.15 -0.42 0.00 0.00 0.00 173.10 175.01 2ifr s ILE 42 N -2.27 1.34 0.07 0.90 1.01 0.59 -1.51 121.20 121.33 2ifr s ILE 42 Ca 0.21 -0.61 0.00 0.00 0.00 0.00 0.00 60.65 60.25 2ifr s ILE 42 Cb -0.02 -1.19 0.00 0.00 0.01 0.00 0.00 42.46 41.26 2ifr s ILE 42 CO 0.04 0.40 0.00 0.47 0.00 0.00 0.00 174.94 175.85 2ifr n ASP 43 N 3.61 -3.54 0.00 3.58 8.00 0.32 -1.24 116.55 127.28 2ifr n ASP 43 Ca -0.21 0.32 0.00 0.00 0.71 0.00 0.00 54.79 55.61 2ifr n ASP 43 Cb 0.52 -0.89 0.00 0.00 -0.02 0.00 0.00 41.12 40.73 2ifr n ASP 43 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2ifr n GLY 44 N -1.06 0.17 0.00 0.44 0.00 -0.01 -4.79 105.19 99.94 2ifr n GLY 44 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2ifr n GLY 44 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2ifr n ASP 45 N 0.00 0.00 0.08 1.61 4.64 -1.26 -4.79 116.55 116.82 2ifr n ASP 45 Ca 0.00 0.00 0.13 0.00 -1.38 0.00 0.00 54.79 53.54 2ifr n ASP 45 Cb 0.00 0.00 0.39 0.00 -1.04 0.00 0.00 41.12 40.47 2ifr n ASP 45 CO 0.00 0.00 0.00 0.35 -0.82 0.00 0.00 177.20 176.73 2ifr n THR 46 N -0.23 0.43 -3.47 5.18 -2.24 -1.26 -4.42 114.28 108.27 2ifr n THR 46 Ca 0.00 -0.23 -0.43 0.00 -2.27 0.00 0.00 64.05 61.12 2ifr n THR 46 Cb 0.00 -0.45 -0.08 0.00 -2.10 0.00 0.00 70.33 67.70 2ifr n THR 46 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2ifr n GLN 48 N 5.06 2.13 0.10 0.00 3.00 -1.26 -0.83 117.38 125.57 2ifr n GLN 48 Ca -0.11 -1.73 0.12 0.00 -0.01 0.00 0.00 57.00 55.27 2ifr n GLN 48 Cb 0.41 -1.42 0.05 0.00 0.00 0.00 0.00 30.24 29.29 2ifr n GLN 48 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.06 178.85 2ifr h THR 49 N 3.07 0.00 -1.68 5.09 1.35 -1.92 -3.49 112.91 115.33 2ifr h THR 49 Ca 0.00 -0.85 0.26 0.00 -0.55 0.00 0.00 66.41 65.27 2ifr h THR 49 Cb 0.69 1.39 -0.13 0.00 -1.73 0.00 0.00 68.15 68.37 2ifr h THR 49 CO 0.00 0.00 0.74 0.00 -0.25 0.00 0.00 175.52 176.01 2ifr s ALA 50 N -3.30 -2.06 -0.20 6.62 0.00 -1.25 -4.24 121.76 117.33 2ifr s ALA 50 Ca 0.02 0.86 -0.11 0.00 0.00 0.00 0.00 51.96 52.73 2ifr s ALA 50 Cb 0.10 0.29 0.07 0.00 0.00 0.00 0.00 23.12 23.58 2ifr s ALA 50 CO 0.77 -0.90 0.49 -1.50 0.00 0.00 0.00 175.76 174.61 2ifr s ILE 51 N -2.63 -0.03 -0.31 0.00 2.07 -1.00 -2.76 121.20 116.54 2ifr s ILE 51 Ca 0.12 0.07 -0.11 0.00 -1.41 0.00 0.00 60.65 59.32 2ifr s ILE 51 Cb 0.02 -0.72 -0.02 0.00 0.13 0.00 0.00 42.46 41.87 2ifr s ILE 51 CO -0.03 0.03 0.18 -0.22 -1.91 0.00 0.00 174.94 172.98 2ifr s LEU 52 N 1.48 4.16 0.03 8.50 0.20 -0.37 -1.07 118.68 131.61 2ifr s LEU 52 Ca -0.10 -0.38 -0.11 0.00 0.69 0.00 0.00 54.13 54.24 2ifr s LEU 52 Cb -0.08 -2.06 0.01 0.00 -0.43 0.00 0.00 46.19 43.64 2ifr s LEU 52 CO -0.15 -0.17 0.22 0.00 -0.29 0.00 0.00 176.35 175.96 2ifr s GLN 53 N 1.67 0.68 -0.10 1.98 -2.07 0.02 -0.30 119.66 121.55 2ifr s GLN 53 Ca 0.06 -0.51 -0.12 0.00 -1.82 0.00 0.00 55.36 52.96 2ifr s GLN 53 Cb -0.17 0.29 0.03 0.00 -1.09 0.00 0.00 33.01 32.07 2ifr s GLN 53 CO 0.08 -0.19 0.33 -0.08 -1.32 0.00 0.00 175.29 174.10 2ifr s THR 54 N -2.21 0.02 0.00 3.63 -1.32 -0.86 -0.47 115.64 114.43 2ifr s THR 54 Ca -0.08 -0.13 0.00 0.00 -1.21 0.00 0.00 61.69 60.28 2ifr s THR 54 Cb -0.03 -0.51 0.00 0.00 -1.51 0.00 0.00 72.50 70.46 2ifr s THR 54 CO -0.02 -0.07 0.00 0.61 -2.21 0.00 0.00 174.62 172.93 2ifr n GLY 55 N 2.47 0.90 3.07 6.08 0.00 -0.89 -1.65 105.19 115.18 2ifr n GLY 55 Ca -0.15 -0.53 -0.07 0.00 0.00 0.00 0.00 46.02 45.26 2ifr n GLY 55 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2ifr s PHE 56 N -1.85 0.46 0.26 1.61 -0.71 -0.55 -1.31 117.98 115.89 2ifr s PHE 56 Ca 0.00 -0.94 0.10 0.00 -1.04 0.00 0.00 56.93 55.04 2ifr s PHE 56 Cb 0.00 -0.34 -0.04 0.00 -1.21 0.00 0.00 43.02 41.43 2ifr s PHE 56 CO 0.00 -0.34 -0.03 -0.51 -1.34 0.00 0.00 175.22 172.99 2ifr s ASP 57 N -2.61 4.43 0.00 1.98 1.01 0.81 -1.39 116.67 120.90 2ifr s ASP 57 Ca 0.02 -0.67 0.03 0.00 0.71 0.00 0.00 52.55 52.64 2ifr s ASP 57 Cb 0.04 -0.79 -0.01 0.00 1.01 0.00 0.00 42.92 43.18 2ifr s ASP 57 CO -0.08 0.02 -0.08 -1.66 0.21 0.00 0.00 175.17 173.58 2ifr s TRP 58 N -2.26 0.73 0.22 4.23 -2.14 -0.29 -2.47 118.94 116.94 2ifr s TRP 58 Ca 0.30 -0.18 0.11 0.00 2.66 0.00 0.00 56.10 59.00 2ifr s TRP 58 Cb -0.07 -0.46 -0.05 0.00 -3.10 0.00 0.00 33.47 29.80 2ifr s TRP 58 CO 0.19 -0.01 -0.20 0.71 -2.66 0.00 0.00 176.95 174.97 2ifr s TYR 59 N -0.34 2.36 -1.16 1.66 1.51 -0.52 -1.58 117.35 119.28 2ifr s TYR 59 Ca 0.02 -0.33 0.06 0.00 -1.01 0.00 0.00 57.07 55.81 2ifr s TYR 59 Cb -0.04 -1.13 0.29 0.00 -0.11 0.00 0.00 41.96 40.98 2ifr s TYR 59 CO -0.00 0.56 1.15 0.41 -1.11 0.00 0.00 175.55 176.56 2ifr n GLY 60 N -0.02 -0.64 1.21 0.71 0.00 0.12 -1.45 105.19 105.12 2ifr n GLY 60 Ca -0.10 -0.02 0.09 0.00 0.00 0.00 0.00 46.02 45.98 2ifr n GLY 60 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2ifr n ASP 61 N -1.42 3.52 0.00 1.61 3.85 -1.23 -4.00 116.55 118.87 2ifr n ASP 61 Ca 0.02 -2.17 0.00 0.00 -0.71 0.00 0.00 54.79 51.93 2ifr n ASP 61 Cb 0.07 -0.45 0.00 0.00 -1.35 0.00 0.00 41.12 39.38 2ifr n ASP 61 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 2ifr n GLY 62 N 1.22 0.65 3.99 6.12 0.00 -0.53 -5.03 105.19 111.61 2ifr n GLY 62 Ca 0.20 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.03 2ifr n GLY 62 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2ifr s THR 63 N -2.19 3.93 0.20 2.61 -4.23 -1.24 -4.95 115.64 109.77 2ifr s THR 63 Ca 0.00 -1.00 -0.07 0.00 -1.18 0.00 0.00 61.69 59.43 2ifr s THR 63 Cb 0.00 -3.36 -0.02 0.00 1.34 0.00 0.00 72.50 70.47 2ifr s THR 63 CO 0.00 -0.14 0.28 -0.31 -0.54 0.00 0.00 174.62 173.91 2ifr s TYR 64 N -2.20 0.64 0.17 3.99 2.02 -1.26 -1.44 117.35 119.27 2ifr s TYR 64 Ca 0.46 -0.97 -0.22 0.00 -0.37 0.00 0.00 57.07 55.97 2ifr s TYR 64 Cb -0.09 -0.16 0.06 0.00 -0.40 0.00 0.00 41.96 41.37 2ifr s TYR 64 CO 0.31 -0.77 0.59 0.16 -1.57 0.00 0.00 175.55 174.28 2ifr s ASP 65 N -3.05 -0.51 0.12 2.29 -4.77 -1.03 -4.91 116.67 104.81 2ifr s ASP 65 Ca 0.26 -0.08 0.09 0.00 -3.30 0.00 0.00 52.55 49.52 2ifr s ASP 65 Cb 0.03 0.60 -0.04 0.00 -1.09 0.00 0.00 42.92 42.43 2ifr s ASP 65 CO 0.06 -0.99 -0.22 0.00 0.70 0.00 0.00 175.17 174.72 2ifr s ALA 66 N -3.77 2.01 0.27 2.11 0.00 -1.26 -0.14 121.76 120.99 2ifr s ALA 66 Ca 0.02 -1.36 -0.14 0.00 0.00 0.00 0.00 51.96 50.48 2ifr s ALA 66 Cb -0.01 -0.27 0.01 0.00 0.00 0.00 0.00 23.12 22.84 2ifr s ALA 66 CO -0.11 0.39 0.56 1.67 0.00 0.00 0.00 175.76 178.27 2ifr s TRP 67 N -1.29 0.26 0.05 0.00 1.48 -0.42 -0.42 118.94 118.59 2ifr s TRP 67 Ca 0.10 -0.66 -0.03 0.00 -1.06 0.00 0.00 56.10 54.45 2ifr s TRP 67 Cb -0.09 0.34 -0.02 0.00 -1.16 0.00 0.00 33.47 32.54 2ifr s TRP 67 CO 0.05 -1.10 0.04 1.52 -4.06 0.00 0.00 176.95 173.40 2ifr s TYR 68 N -3.81 0.36 -0.27 1.66 -0.85 -0.21 -2.09 117.35 112.13 2ifr s TYR 68 Ca 0.20 -0.81 -0.23 0.00 -0.52 0.00 0.00 57.07 55.70 2ifr s TYR 68 Cb -0.02 -0.26 0.09 0.00 0.38 0.00 0.00 41.96 42.15 2ifr s TYR 68 CO 0.09 -0.39 0.80 -2.00 -1.52 0.00 0.00 175.55 172.53 2ifr s GLU 69 N -3.42 0.73 -0.69 -3.49 2.12 0.38 -1.66 118.70 112.67 2ifr s GLU 69 Ca 0.02 0.93 0.05 0.00 0.36 0.00 0.00 54.97 56.33 2ifr s GLU 69 Cb 0.04 0.32 0.17 0.00 0.26 0.00 0.00 34.13 34.93 2ifr s GLU 69 CO -0.08 -0.10 0.50 1.87 -0.54 0.00 0.00 175.26 176.91 2ifr n TRP 70 N 2.84 3.02 -2.01 5.30 -0.00 0.40 -0.80 117.44 126.20 2ifr n TRP 70 Ca -0.15 -4.25 -0.40 0.00 -0.00 0.00 0.00 57.50 52.71 2ifr n TRP 70 Cb 0.56 -0.57 -0.01 0.00 -0.00 0.00 0.00 31.31 31.29 2ifr n TRP 70 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 177.69 177.22 2ifr s TYR 71 N -1.44 2.81 -0.52 5.87 5.04 -0.23 -0.88 117.35 128.01 2ifr s TYR 71 Ca 0.26 1.36 0.24 0.00 -2.44 0.00 0.00 57.07 56.49 2ifr s TYR 71 Cb -0.03 -3.74 0.27 0.00 0.35 0.00 0.00 41.96 38.81 2ifr s TYR 71 CO -0.16 -2.24 1.29 -1.00 -1.34 0.00 0.00 175.55 172.10 2ifr h PRO 72 N 2.86 0.00 0.00 4.97 0.13 -1.80 -2.65 132.00 135.51 2ifr h PRO 72 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2ifr h PRO 72 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 2ifr h PRO 72 CO 0.63 0.00 0.00 -1.91 -0.23 0.00 0.00 178.00 176.49 2ifr n GLU 73 N -2.37 0.00 -1.73 0.86 4.07 -0.05 -4.74 120.64 116.68 2ifr n GLU 73 Ca 0.03 0.00 -0.42 0.00 -0.06 0.00 0.00 57.16 56.70 2ifr n GLU 73 Cb 0.48 0.00 -0.03 0.00 -0.06 0.00 0.00 31.44 31.83 2ifr n GLU 73 CO 0.00 0.00 0.00 0.14 -0.06 0.00 0.00 177.13 177.21 2ifr s VAL 74 N 0.00 2.83 -0.05 6.31 -7.23 -1.14 -4.80 120.40 116.33 2ifr s VAL 74 Ca 0.00 0.11 0.01 0.00 -1.81 0.00 0.00 61.98 60.29 2ifr s VAL 74 Cb 0.00 -3.07 0.02 0.00 0.56 0.00 0.00 36.38 33.89 2ifr s VAL 74 CO 0.00 -0.00 -0.05 -0.55 -0.31 0.00 0.00 175.10 174.19 2ifr s SER 75 N 3.41 1.05 -0.15 4.85 0.15 -1.26 0.15 113.70 121.90 2ifr s SER 75 Ca 0.83 -0.14 -0.31 0.00 0.70 0.00 0.00 55.95 57.03 2ifr s SER 75 Cb -0.43 -0.48 0.13 0.00 -1.71 0.00 0.00 66.02 63.52 2ifr s SER 75 CO 0.38 -0.05 1.07 -0.62 1.20 0.00 0.00 173.24 175.22 2ifr s ASP 76 N 0.94 -0.27 -0.14 5.45 2.15 -0.66 -5.03 116.67 119.10 2ifr s ASP 76 Ca -0.11 0.17 -0.28 0.00 0.43 0.00 0.00 52.55 52.76 2ifr s ASP 76 Cb -0.14 0.25 -0.01 0.00 -0.30 0.00 0.00 42.92 42.71 2ifr s ASP 76 CO 0.00 -0.33 0.97 -1.81 -0.17 0.00 0.00 175.17 173.82 2ifr s ASP 77 N -1.64 7.14 0.00 -0.34 1.01 -1.26 -1.05 116.67 120.54 2ifr s ASP 77 Ca 0.04 1.41 0.00 0.00 0.71 0.00 0.00 52.55 54.71 2ifr s ASP 77 Cb -0.01 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.40 2ifr s ASP 77 CO -0.03 -0.47 0.00 0.49 0.21 0.00 0.00 175.17 175.36 2ifr n PHE 78 N 5.30 0.00 -0.07 4.23 0.99 0.44 -4.91 117.46 123.43 2ifr n PHE 78 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.53 2ifr n PHE 78 Cb 0.48 0.00 0.00 0.00 -1.00 0.00 0.00 39.48 38.96 2ifr n PHE 78 CO 0.00 0.00 0.00 1.51 -0.00 0.00 0.00 176.76 178.27 2ifr n ILE 81 N 0.00 -0.85 -4.39 4.37 3.06 -1.26 -4.63 119.36 115.66 2ifr n ILE 81 Ca 0.00 0.09 -0.34 0.00 -2.50 0.00 0.00 62.75 60.00 2ifr n ILE 81 Cb 0.00 -0.14 -0.10 0.00 0.54 0.00 0.00 39.64 39.95 2ifr n ILE 81 CO 0.00 0.00 0.00 0.42 -2.50 0.00 0.00 176.55 174.47 2ifr s THR 82 N -2.72 4.21 -0.09 9.51 -4.23 -1.26 -4.84 115.64 116.22 2ifr s THR 82 Ca 0.00 -0.34 0.03 0.00 -1.18 0.00 0.00 61.69 60.20 2ifr s THR 82 Cb 0.00 -2.78 0.01 0.00 1.34 0.00 0.00 72.50 71.06 2ifr s THR 82 CO 0.00 0.56 -0.19 -0.63 -0.54 0.00 0.00 174.62 173.83 2ifr s ILE 83 N -0.91 1.65 0.10 2.99 1.01 -1.26 -4.95 121.20 119.82 2ifr s ILE 83 Ca 0.14 -0.77 0.03 0.00 0.00 0.00 0.00 60.65 60.05 2ifr s ILE 83 Cb -0.11 -1.45 -0.04 0.00 0.01 0.00 0.00 42.46 40.87 2ifr s ILE 83 CO 0.04 0.47 -0.09 -0.44 0.00 0.00 0.00 174.94 174.91 2ifr s SER 84 N 0.52 1.36 0.22 3.58 0.01 -1.26 -4.67 113.70 113.46 2ifr s SER 84 Ca -0.16 -0.84 -0.31 0.00 1.31 0.00 0.00 55.95 55.94 2ifr s SER 84 Cb -0.17 0.03 -0.15 0.00 0.21 0.00 0.00 66.02 65.94 2ifr s SER 84 CO 0.06 -0.30 1.23 1.21 0.41 0.00 0.00 173.24 175.85 2ifr n GLU 85 N 0.47 1.53 0.00 12.44 0.00 -1.26 -1.01 120.64 132.81 2ifr n GLU 85 Ca -0.15 0.54 0.00 0.00 0.00 0.00 0.00 57.16 57.55 2ifr n GLU 85 Cb 0.58 -2.08 0.00 0.00 0.00 0.00 0.00 31.44 29.94 2ifr n GLU 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2ifr n GLY 86 N 1.92 2.23 3.74 8.31 0.00 0.13 -4.97 105.19 116.56 2ifr n GLY 86 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 2ifr n GLY 86 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2ifr s ASP 87 N -2.50 4.25 -0.23 1.61 1.01 -0.18 -4.61 116.67 116.01 2ifr s ASP 87 Ca 0.00 2.05 -0.04 0.00 0.71 0.00 0.00 52.55 55.28 2ifr s ASP 87 Cb 0.00 -2.55 0.00 0.00 1.01 0.00 0.00 42.92 41.38 2ifr s ASP 87 CO 0.00 -2.21 -0.03 -0.55 0.21 0.00 0.00 175.17 172.59 2ifr s SER 88 N -2.76 4.40 -0.24 0.27 0.15 -1.26 -0.52 113.70 113.73 2ifr s SER 88 Ca 0.66 -0.52 -0.04 0.00 0.70 0.00 0.00 55.95 56.75 2ifr s SER 88 Cb -0.22 -1.74 0.01 0.00 -1.71 0.00 0.00 66.02 62.36 2ifr s SER 88 CO 0.51 -0.06 -0.02 -0.63 1.20 0.00 0.00 173.24 174.23 2ifr s ILE 89 N 1.45 3.35 -0.19 6.45 -1.09 0.78 -0.28 121.20 131.67 2ifr s ILE 89 Ca 0.04 -0.69 -0.22 0.00 -2.23 0.00 0.00 60.65 57.56 2ifr s ILE 89 Cb -0.15 -2.62 -0.02 0.00 -1.58 0.00 0.00 42.46 38.09 2ifr s ILE 89 CO -0.03 0.29 0.67 -1.58 -1.23 0.00 0.00 174.94 173.05 2ifr s GLN 90 N 1.44 4.23 0.01 2.79 0.74 0.12 -0.21 119.66 128.77 2ifr s GLN 90 Ca 0.04 0.69 0.07 0.00 0.05 0.00 0.00 55.36 56.20 2ifr s GLN 90 Cb -0.16 -3.58 -0.03 0.00 1.10 0.00 0.00 33.01 30.35 2ifr s GLN 90 CO -0.02 -0.25 -0.20 -1.64 -0.55 0.00 0.00 175.29 172.63 2ifr s MET 91 N 1.94 2.13 -0.25 1.67 -1.94 0.12 -0.18 119.30 122.80 2ifr s MET 91 Ca 0.30 -0.93 -0.24 0.00 -1.71 0.00 0.00 55.69 53.12 2ifr s MET 91 Cb -0.16 -2.17 0.07 0.00 2.01 0.00 0.00 34.83 34.58 2ifr s MET 91 CO 0.11 0.56 0.68 0.45 -0.01 0.00 0.00 175.02 176.81 2ifr s SER 92 N -1.10 -0.71 0.07 3.03 0.15 0.13 -1.55 113.70 113.72 2ifr s SER 92 Ca 0.13 1.35 0.05 0.00 0.70 0.00 0.00 55.95 58.18 2ifr s SER 92 Cb -0.10 1.37 -0.03 0.00 -1.71 0.00 0.00 66.02 65.54 2ifr s SER 92 CO 0.03 -0.25 -0.14 0.68 1.20 0.00 0.00 173.24 174.75 2ifr s VAL 93 N 0.30 1.11 -0.01 4.45 -7.23 -0.43 -0.18 120.40 118.41 2ifr s VAL 93 Ca -0.00 -1.33 0.01 0.00 -1.81 0.00 0.00 61.98 58.84 2ifr s VAL 93 Cb -0.05 -1.09 0.01 0.00 0.56 0.00 0.00 36.38 35.81 2ifr s VAL 93 CO 0.01 -0.25 -0.01 -0.89 -0.31 0.00 0.00 175.10 173.66 2ifr s THR 94 N -1.35 0.15 -0.32 5.32 2.01 0.32 -1.55 115.64 120.22 2ifr s THR 94 Ca -0.01 -0.00 0.01 0.00 0.31 0.00 0.00 61.69 62.00 2ifr s THR 94 Cb -0.10 -0.18 0.08 0.00 0.01 0.00 0.00 72.50 72.31 2ifr s THR 94 CO 0.02 0.08 0.02 0.00 -0.69 0.00 0.00 174.62 174.05 2ifr s ALA 95 N 0.42 2.83 -0.66 7.40 0.00 0.13 -0.42 121.76 131.47 2ifr s ALA 95 Ca -0.04 -2.13 0.26 0.00 0.00 0.00 0.00 51.96 50.05 2ifr s ALA 95 Cb -0.06 -1.93 0.74 0.00 0.00 0.00 0.00 23.12 21.87 2ifr s ALA 95 CO -0.01 -1.47 1.75 1.79 0.00 0.00 0.00 175.76 177.82 2ifr h THR 96 N 6.58 0.00 -2.52 0.00 1.35 -0.89 -3.43 112.91 114.00 2ifr h THR 96 Ca -0.14 -0.56 0.15 0.00 -0.55 0.00 0.00 66.41 65.31 2ifr h THR 96 Cb 1.04 1.55 -0.04 0.00 -1.73 0.00 0.00 68.15 68.96 2ifr h THR 96 CO 0.54 0.00 0.53 -0.94 -0.25 0.00 0.00 175.52 175.39 2ifr s SER 97 N -4.84 -0.05 0.05 5.36 1.04 -0.87 -4.95 113.70 109.45 2ifr s SER 97 Ca 0.10 -0.64 0.13 0.00 0.48 0.00 0.00 55.95 56.01 2ifr s SER 97 Cb 0.11 0.53 0.56 0.00 0.10 0.00 0.00 66.02 67.31 2ifr s SER 97 CO 0.60 -1.04 1.40 0.47 0.98 0.00 0.00 173.24 175.66 2ifr n ASP 98 N -1.02 0.12 0.00 7.02 9.92 -1.26 -2.88 116.55 128.44 2ifr n ASP 98 Ca -0.04 0.54 0.00 0.00 -0.53 0.00 0.00 54.79 54.75 2ifr n ASP 98 Cb 0.60 -0.56 0.00 0.00 -0.64 0.00 0.00 41.12 40.52 2ifr n ASP 98 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 2ifr n THR 99 N -1.64 0.41 -3.93 -3.53 -2.24 -1.26 0.06 114.28 102.14 2ifr n THR 99 Ca 0.02 -0.52 -0.10 0.00 -2.27 0.00 0.00 64.05 61.18 2ifr n THR 99 Cb 0.13 0.92 -0.11 0.00 -2.10 0.00 0.00 70.33 69.17 2ifr n THR 99 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2ifr s SER 100 N -0.41 0.14 0.00 3.42 1.04 -1.14 -1.99 113.70 114.76 2ifr s SER 100 Ca 0.00 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.10 2ifr s SER 100 Cb 0.00 0.12 0.00 0.00 0.10 0.00 0.00 66.02 66.24 2ifr s SER 100 CO 0.00 -0.26 0.00 0.61 0.98 0.00 0.00 173.24 174.57 2ifr n GLY 101 N 1.85 -0.54 3.46 7.32 0.00 -1.00 -0.24 105.19 116.04 2ifr n GLY 101 Ca -0.21 -0.75 -0.10 0.00 0.00 0.00 0.00 46.02 44.95 2ifr n GLY 101 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2ifr s SER 102 N -4.00 -0.24 -0.02 1.61 1.04 0.44 0.21 113.70 112.74 2ifr s SER 102 Ca 0.00 -0.46 0.02 0.00 0.48 0.00 0.00 55.95 55.99 2ifr s SER 102 Cb 0.00 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.67 2ifr s SER 102 CO 0.00 -0.99 -0.07 0.00 0.98 0.00 0.00 173.24 173.15 2ifr s ALA 103 N -3.86 0.67 -0.01 5.32 0.00 -0.47 -0.52 121.76 122.89 2ifr s ALA 103 Ca 0.08 -0.26 0.00 0.00 0.00 0.00 0.00 51.96 51.78 2ifr s ALA 103 Cb -0.00 -0.24 0.01 0.00 0.00 0.00 0.00 23.12 22.89 2ifr s ALA 103 CO -0.05 0.12 0.01 0.99 0.00 0.00 0.00 175.76 176.83 2ifr s THR 104 N 0.11 -0.00 -0.12 0.00 2.01 0.75 -0.95 115.64 117.45 2ifr s THR 104 Ca -0.01 0.09 -0.00 0.00 0.31 0.00 0.00 61.69 62.08 2ifr s THR 104 Cb -0.06 -0.06 0.02 0.00 0.01 0.00 0.00 72.50 72.41 2ifr s THR 104 CO -0.00 0.05 -0.09 -0.22 -0.69 0.00 0.00 174.62 173.66 2ifr s LEU 105 N 0.49 1.33 -0.13 4.42 2.96 -0.21 -0.70 118.68 126.84 2ifr s LEU 105 Ca -0.04 -0.34 0.00 0.00 -0.22 0.00 0.00 54.13 53.53 2ifr s LEU 105 Cb -0.06 -0.92 0.02 0.00 0.50 0.00 0.00 46.19 45.73 2ifr s LEU 105 CO -0.01 -0.09 -0.12 -0.70 -1.32 0.00 0.00 176.35 174.10 2ifr s GLU 106 N 1.58 2.03 -0.74 1.98 2.12 0.75 -1.23 118.70 125.21 2ifr s GLU 106 Ca 0.04 -0.46 -0.25 0.00 0.36 0.00 0.00 54.97 54.66 2ifr s GLU 106 Cb -0.13 -1.91 0.05 0.00 0.26 0.00 0.00 34.13 32.39 2ifr s GLU 106 CO -0.08 -0.23 1.19 1.21 -0.54 0.00 0.00 175.26 176.81 2ifr s ASN 107 N 1.52 6.20 0.48 -1.70 3.84 0.41 0.14 114.94 125.83 2ifr s ASN 107 Ca 0.04 -0.71 0.33 0.00 0.21 0.00 0.00 52.86 52.72 2ifr s ASN 107 Cb -0.13 -2.51 1.54 0.00 -0.55 0.00 0.00 41.25 39.60 2ifr s ASN 107 CO -0.09 -1.68 1.98 -0.07 -2.79 0.00 0.00 177.10 174.45 2ifr h LEU 108 N 12.45 0.00 0.15 3.21 3.38 -0.90 0.15 115.31 133.74 2ifr h LEU 108 Ca -0.24 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.43 2ifr h LEU 108 Cb 1.05 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.81 2ifr h LEU 108 CO 1.26 0.00 -1.35 0.74 0.09 0.00 0.00 178.44 179.18 2ifr h THR 109 N 0.00 1.39 0.00 0.22 2.02 -1.88 -3.36 112.91 111.31 2ifr h THR 109 Ca 0.00 -2.95 0.00 0.00 0.77 0.00 0.00 66.41 64.23 2ifr h THR 109 Cb 0.26 2.93 0.00 0.00 -1.74 0.00 0.00 68.15 69.60 2ifr h THR 109 CO 0.00 0.87 -1.65 0.35 0.37 0.00 0.00 175.52 175.46 2ifr n THR 110 N -3.55 0.01 -0.70 3.16 -2.24 -1.01 -4.99 114.28 104.97 2ifr n THR 110 Ca -0.12 -0.33 0.00 0.00 -2.27 0.00 0.00 64.05 61.33 2ifr n THR 110 Cb 1.04 0.33 0.00 0.00 -2.10 0.00 0.00 70.33 69.60 2ifr n THR 110 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2ifr n GLY 111 N 1.34 0.64 3.89 3.38 0.00 0.48 -5.05 105.19 109.87 2ifr n GLY 111 Ca -0.01 -0.10 -0.31 0.00 0.00 0.00 0.00 46.02 45.60 2ifr n GLY 111 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2ifr s GLN 112 N -0.44 3.69 -0.17 1.61 -0.21 -1.16 -4.95 119.66 118.04 2ifr s GLN 112 Ca 0.00 0.07 -0.15 0.00 0.02 0.00 0.00 55.36 55.30 2ifr s GLN 112 Cb 0.00 -2.74 0.04 0.00 1.00 0.00 0.00 33.01 31.32 2ifr s GLN 112 CO 0.00 0.37 0.44 0.21 -2.12 0.00 0.00 175.29 174.19 2ifr s LYS 113 N -2.86 0.50 0.07 2.91 2.20 -1.26 -0.44 119.74 120.85 2ifr s LYS 113 Ca 0.44 0.63 0.04 0.00 -0.36 0.00 0.00 55.97 56.72 2ifr s LYS 113 Cb -0.11 0.22 -0.03 0.00 -1.51 0.00 0.00 37.83 36.40 2ifr s LYS 113 CO 0.24 -0.07 -0.12 0.14 -0.36 0.00 0.00 175.35 175.18 2ifr s VAL 114 N 0.36 0.93 0.10 4.02 -7.23 -0.36 -4.97 120.40 113.24 2ifr s VAL 114 Ca -0.01 -1.30 -0.19 0.00 -1.81 0.00 0.00 61.98 58.67 2ifr s VAL 114 Cb -0.04 -0.99 0.04 0.00 0.56 0.00 0.00 36.38 35.96 2ifr s VAL 114 CO -0.01 -0.32 0.46 -0.94 -0.31 0.00 0.00 175.10 173.97 2ifr s SER 115 N -1.82 -0.33 -0.01 4.85 1.04 -1.26 -1.05 113.70 115.12 2ifr s SER 115 Ca -0.03 -0.11 0.00 0.00 0.48 0.00 0.00 55.95 56.29 2ifr s SER 115 Cb -0.09 0.49 0.01 0.00 0.10 0.00 0.00 66.02 66.53 2ifr s SER 115 CO 0.01 -0.81 0.01 -0.75 0.98 0.00 0.00 173.24 172.69 2ifr s LYS 116 N -3.26 0.01 -0.10 4.02 2.47 -0.12 -5.00 119.74 117.75 2ifr s LYS 116 Ca -0.01 0.08 -0.05 0.00 -1.56 0.00 0.00 55.97 54.44 2ifr s LYS 116 Cb 0.00 -0.14 -0.04 0.00 -1.46 0.00 0.00 37.83 36.19 2ifr s LYS 116 CO -0.08 -0.08 0.10 0.45 0.16 0.00 0.00 175.35 175.90 2ifr s SER 117 N 0.52 6.01 0.05 1.43 0.15 -1.26 -1.36 113.70 119.25 2ifr s SER 117 Ca -0.04 0.36 0.09 0.00 0.70 0.00 0.00 55.95 57.06 2ifr s SER 117 Cb -0.06 -1.87 -0.03 0.00 -1.71 0.00 0.00 66.02 62.34 2ifr s SER 117 CO -0.01 0.39 -0.26 -0.36 1.20 0.00 0.00 173.24 174.19 2ifr s PHE 118 N -1.00 2.31 0.00 3.44 0.40 0.13 -4.98 117.98 118.29 2ifr s PHE 118 Ca 0.15 -0.41 -0.20 0.00 -0.60 0.00 0.00 56.93 55.87 2ifr s PHE 118 Cb -0.12 -1.37 0.04 0.00 0.51 0.00 0.00 43.02 42.08 2ifr s PHE 118 CO 0.04 0.15 0.45 0.45 0.70 0.00 0.00 175.22 177.01 2ifr s SER 119 N -1.32 -0.35 -1.25 1.36 0.15 -1.26 -2.37 113.70 108.65 2ifr s SER 119 Ca 0.12 0.22 -0.05 0.00 0.70 0.00 0.00 55.95 56.93 2ifr s SER 119 Cb -0.10 0.42 0.04 0.00 -1.71 0.00 0.00 66.02 64.66 2ifr s SER 119 CO 0.02 -0.58 0.34 0.59 1.20 0.00 0.00 173.24 174.82 2ifr n ASN 120 N 0.87 -4.16 -4.57 5.45 3.02 -1.15 -4.81 115.26 109.91 2ifr n ASN 120 Ca -0.20 -0.18 -0.39 0.00 -0.03 0.00 0.00 54.58 53.78 2ifr n ASN 120 Cb 0.58 -3.46 -0.03 0.00 -0.61 0.00 0.00 39.78 36.26 2ifr n ASN 120 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 2ifr s GLU 121 N -5.64 2.65 0.00 3.52 0.41 -0.84 -4.83 118.70 113.98 2ifr s GLU 121 Ca 0.25 1.44 0.00 0.00 -0.41 0.00 0.00 54.97 56.25 2ifr s GLU 121 Cb -0.13 -4.44 0.00 0.00 -1.78 0.00 0.00 34.13 27.79 2ifr s GLU 121 CO 0.31 -2.66 0.00 -1.13 -0.49 0.00 0.00 175.26 171.29 2ifr n SER 122 N 13.41 0.00 -2.91 -0.19 3.41 -1.26 -4.52 113.62 121.55 2ifr n SER 122 Ca 0.30 0.23 0.00 0.00 -0.26 0.00 0.00 58.87 59.14 2ifr n SER 122 Cb 0.51 -0.33 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 2ifr n SER 122 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2ifr n SER 123 N -1.68 0.00 0.00 4.04 7.64 -1.26 -4.11 113.62 118.25 2ifr n SER 123 Ca 0.00 -1.73 0.00 0.00 1.01 0.00 0.00 58.87 58.15 2ifr n SER 123 Cb 0.00 -0.33 0.00 0.00 -1.01 0.00 0.00 64.21 62.87 2ifr n SER 123 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2ifr n GLY 124 N 3.60 2.41 3.86 0.23 0.00 -1.26 -4.22 105.19 109.81 2ifr n GLY 124 Ca 0.00 -0.48 -0.21 0.00 0.00 0.00 0.00 46.02 45.32 2ifr n GLY 124 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2ifr s SER 125 N 0.00 5.52 0.49 1.61 1.04 -1.26 -4.80 113.70 116.29 2ifr s SER 125 Ca 0.00 -0.32 -0.10 0.00 0.48 0.00 0.00 55.95 56.01 2ifr s SER 125 Cb 0.00 -1.26 -0.05 0.00 0.10 0.00 0.00 66.02 64.81 2ifr s SER 125 CO 0.00 -0.19 0.86 -0.76 0.98 0.00 0.00 173.24 174.13 2ifr s LEU 126 N -3.93 3.62 -0.12 2.42 1.43 0.11 -3.86 118.68 118.34 2ifr s LEU 126 Ca 0.37 1.19 0.14 0.00 -1.03 0.00 0.00 54.13 54.81 2ifr s LEU 126 Cb -0.07 -4.14 -0.21 0.00 0.03 0.00 0.00 46.19 41.80 2ifr s LEU 126 CO 0.26 -0.57 0.13 0.00 0.23 0.00 0.00 176.35 176.40 2ifr n ARG 128 N -2.46 -5.86 0.00 0.00 1.74 -1.26 -4.58 116.66 104.24 2ifr n ARG 128 Ca -0.20 0.66 0.05 0.00 -0.77 0.00 0.00 57.85 57.59 2ifr n ARG 128 Cb 0.87 -5.15 -0.05 0.00 -1.02 0.00 0.00 32.46 27.11 2ifr n ARG 128 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 2ifr n THR 129 N -4.43 0.00 -4.69 0.55 -2.24 -1.26 -1.52 114.28 100.69 2ifr n THR 129 Ca -0.01 -0.27 -0.23 0.00 -2.27 0.00 0.00 64.05 61.26 2ifr n THR 129 Cb 0.55 1.03 -0.15 0.00 -2.10 0.00 0.00 70.33 69.67 2ifr n THR 129 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 2ifr s ASN 130 N -1.91 1.93 -0.03 3.42 0.01 -1.26 0.56 114.94 117.66 2ifr s ASN 130 Ca 0.05 -0.34 0.03 0.00 -0.71 0.00 0.00 52.86 51.89 2ifr s ASN 130 Cb 0.08 -0.20 0.00 0.00 0.41 0.00 0.00 41.25 41.55 2ifr s ASN 130 CO 0.41 0.17 -0.11 0.00 -1.51 0.00 0.00 177.10 176.07 2ifr s ALA 131 N -0.49 1.01 0.08 0.60 0.00 -0.53 -0.52 121.76 121.90 2ifr s ALA 131 Ca 0.06 -0.41 -0.16 0.00 0.00 0.00 0.00 51.96 51.45 2ifr s ALA 131 Cb -0.07 -0.36 0.03 0.00 0.00 0.00 0.00 23.12 22.72 2ifr s ALA 131 CO -0.00 0.17 0.37 -1.83 0.00 0.00 0.00 175.76 174.47 2ifr s GLU 132 N 0.16 0.94 -0.22 0.00 1.03 -0.57 0.32 118.70 120.37 2ifr s GLU 132 Ca -0.03 -0.56 -0.00 0.00 0.03 0.00 0.00 54.97 54.40 2ifr s GLU 132 Cb -0.09 0.41 0.06 0.00 -0.80 0.00 0.00 34.13 33.71 2ifr s GLU 132 CO 0.01 -0.33 -0.03 -0.06 -1.33 0.00 0.00 175.26 173.51 2ifr s PHE 133 N -3.06 1.96 0.05 4.83 0.40 -0.32 -1.45 117.98 120.38 2ifr s PHE 133 Ca -0.02 -1.46 0.05 0.00 -0.60 0.00 0.00 56.93 54.91 2ifr s PHE 133 Cb 0.01 -1.40 -0.02 0.00 0.51 0.00 0.00 43.02 42.11 2ifr s PHE 133 CO -0.07 -0.72 -0.14 0.42 0.70 0.00 0.00 175.22 175.42 2ifr s ILE 134 N 1.54 1.09 -0.17 0.64 -1.09 -0.38 -1.17 121.20 121.67 2ifr s ILE 134 Ca -0.04 -1.08 -0.03 0.00 -2.23 0.00 0.00 60.65 57.28 2ifr s ILE 134 Cb -0.18 -1.01 -0.02 0.00 -1.58 0.00 0.00 42.46 39.67 2ifr s ILE 134 CO -0.07 -0.07 -0.07 -0.63 -1.23 0.00 0.00 174.94 172.88 2ifr s ILE 135 N -0.97 3.40 0.07 2.92 -1.09 0.22 -1.19 121.20 124.56 2ifr s ILE 135 Ca 0.00 -0.51 0.05 0.00 -2.23 0.00 0.00 60.65 57.96 2ifr s ILE 135 Cb -0.08 -2.50 -0.03 0.00 -1.58 0.00 0.00 42.46 38.27 2ifr s ILE 135 CO 0.01 0.47 -0.15 -0.70 -1.23 0.00 0.00 174.94 173.35 2ifr s GLU 136 N 0.82 0.86 -0.64 2.79 2.12 0.04 -0.15 118.70 124.54 2ifr s GLU 136 Ca -0.02 -0.95 -0.18 0.00 0.36 0.00 0.00 54.97 54.18 2ifr s GLU 136 Cb -0.15 -0.88 0.12 0.00 0.26 0.00 0.00 34.13 33.48 2ifr s GLU 136 CO 0.01 0.20 0.73 0.34 -0.54 0.00 0.00 175.26 176.00 2ifr s ASP 137 N -1.67 6.29 0.89 -1.70 3.68 -0.31 -2.45 116.67 121.39 2ifr s ASP 137 Ca -0.01 -1.66 -0.13 0.00 2.13 0.00 0.00 52.55 52.88 2ifr s ASP 137 Cb -0.10 -2.29 0.16 0.00 -1.45 0.00 0.00 42.92 39.24 2ifr s ASP 137 CO 0.02 -1.03 1.23 0.72 0.13 0.00 0.00 175.17 176.25 2ifr s PHE 138 N 2.31 1.91 0.17 -5.34 -0.71 -1.26 -4.79 117.98 110.27 2ifr s PHE 138 Ca 0.13 0.31 0.07 0.00 -1.04 0.00 0.00 56.93 56.40 2ifr s PHE 138 Cb -0.22 -3.80 -0.04 0.00 -1.21 0.00 0.00 43.02 37.75 2ifr s PHE 138 CO 0.03 -2.29 0.04 -1.21 -1.34 0.00 0.00 175.22 170.45 2ifr s GLU 139 N -5.69 2.56 -0.15 1.99 2.02 -1.26 -0.75 118.70 117.42 2ifr s GLU 139 Ca 0.70 -1.03 0.01 0.00 0.02 0.00 0.00 54.97 54.67 2ifr s GLU 139 Cb -0.06 -2.45 0.02 0.00 0.10 0.00 0.00 34.13 31.74 2ifr s GLU 139 CO 0.51 0.47 -0.17 -2.00 0.02 0.00 0.00 175.26 174.08 2ifr s GLU 140 N -2.97 2.55 0.21 1.61 2.56 0.15 -4.88 118.70 117.92 2ifr s GLU 140 Ca 0.28 -0.66 0.11 0.00 0.00 0.00 0.00 54.97 54.70 2ifr s GLU 140 Cb -0.10 -2.22 -0.04 0.00 2.00 0.00 0.00 34.13 33.77 2ifr s GLU 140 CO 0.20 -0.17 -0.18 0.00 -0.56 0.00 0.00 175.26 174.55 2ifr n ASN 142 N -0.01 -0.13 -0.05 0.00 0.23 -0.23 -4.94 115.26 110.13 2ifr n ASN 142 Ca -0.10 -1.18 -0.08 0.00 -0.53 0.00 0.00 54.58 52.69 2ifr n ASN 142 Cb 0.57 -0.49 -0.01 0.00 -2.08 0.00 0.00 39.78 37.77 2ifr n ASN 142 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 2ifr h SER 143 N -0.95 -0.66 -0.65 0.53 0.02 -2.01 -3.12 113.55 106.70 2ifr h SER 143 Ca -0.21 0.13 -0.24 0.00 -0.84 0.00 0.00 61.79 60.63 2ifr h SER 143 Cb 0.57 0.32 -0.14 0.00 0.14 0.00 0.00 62.40 63.29 2ifr h SER 143 CO 0.14 -0.24 0.30 -0.46 -1.14 0.00 0.00 176.83 175.43 2ifr n ASN 144 N -5.36 4.09 0.00 3.07 6.94 -1.26 -4.92 115.26 117.83 2ifr n ASN 144 Ca -0.01 -3.05 0.00 0.00 -0.02 0.00 0.00 54.58 51.50 2ifr n ASN 144 Cb 0.27 -0.72 0.00 0.00 -2.36 0.00 0.00 39.78 36.97 2ifr n ASN 144 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 2ifr n GLY 145 N -0.26 0.00 0.27 4.83 0.00 -1.18 -4.77 105.19 104.07 2ifr n GLY 145 Ca 0.37 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.55 2ifr n GLY 145 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2ifr h SER 146 N 0.00 0.00 -2.55 1.61 4.64 -1.91 -3.40 113.55 111.95 2ifr h SER 146 Ca 0.00 0.00 -0.38 0.00 -0.47 0.00 0.00 61.79 60.94 2ifr h SER 146 Cb 0.67 0.00 -0.37 0.00 -0.31 0.00 0.00 62.40 62.39 2ifr h SER 146 CO 0.00 0.03 -0.68 -0.62 -0.87 0.00 0.00 176.83 174.69 2ifr s ASP 147 N -5.78 2.04 -0.05 4.97 3.68 -1.26 -5.04 116.67 115.22 2ifr s ASP 147 Ca 0.01 -0.64 0.06 0.00 2.13 0.00 0.00 52.55 54.11 2ifr s ASP 147 Cb 0.09 0.18 -0.01 0.00 -1.45 0.00 0.00 42.92 41.73 2ifr s ASP 147 CO 0.56 -0.37 -0.24 0.00 0.13 0.00 0.00 175.17 175.25 2ifr s GLU 149 N -0.16 0.47 0.20 0.00 2.02 0.03 -4.95 118.70 116.31 2ifr s GLU 149 Ca -0.03 -0.64 -0.30 0.00 0.02 0.00 0.00 54.97 54.03 2ifr s GLU 149 Cb -0.13 0.18 -0.08 0.00 0.10 0.00 0.00 34.13 34.20 2ifr s GLU 149 CO 0.03 -0.11 1.08 -0.06 0.02 0.00 0.00 175.26 176.23 2ifr s PHE 150 N -1.98 3.63 0.55 1.61 0.40 -1.26 0.32 117.98 121.25 2ifr s PHE 150 Ca -0.11 1.65 -0.19 0.00 -0.60 0.00 0.00 56.93 57.69 2ifr s PHE 150 Cb -0.05 -3.24 -0.06 0.00 0.51 0.00 0.00 43.02 40.18 2ifr s PHE 150 CO -0.02 -0.48 1.09 0.14 0.70 0.00 0.00 175.22 176.65 2ifr s VAL 151 N -0.47 3.43 0.34 -0.44 -7.23 0.07 -4.88 120.40 111.22 2ifr s VAL 151 Ca 0.48 0.83 -0.29 0.00 -1.81 0.00 0.00 61.98 61.19 2ifr s VAL 151 Cb -0.29 -3.32 -0.11 0.00 0.56 0.00 0.00 36.38 33.21 2ifr s VAL 151 CO 0.36 -0.24 1.49 -2.84 -0.31 0.00 0.00 175.10 173.55 2ifr s PRO 152 N -3.46 4.15 -0.23 4.82 0.02 -1.26 -4.79 135.00 134.24 2ifr s PRO 152 Ca 0.69 2.52 -0.28 0.00 0.02 0.00 0.00 61.00 63.96 2ifr s PRO 152 Cb -0.20 -3.00 0.00 0.00 0.02 0.00 0.00 34.50 31.32 2ifr s PRO 152 CO 0.28 -0.52 0.98 0.12 -0.33 0.00 0.00 177.00 177.53 2ifr s PHE 153 N -0.78 3.34 0.63 6.54 5.99 -1.26 -0.81 117.98 131.63 2ifr s PHE 153 Ca 0.55 1.37 -0.15 0.00 0.00 0.00 0.00 56.93 58.71 2ifr s PHE 153 Cb -0.46 -3.20 -0.02 0.00 0.00 0.00 0.00 43.02 39.34 2ifr s PHE 153 CO 0.57 -0.45 1.08 0.00 -0.00 0.00 0.00 175.22 176.42 2ifr s ALA 154 N 3.06 2.63 0.31 11.12 0.00 0.23 -4.73 121.76 134.37 2ifr s ALA 154 Ca 0.41 0.41 -0.12 0.00 0.00 0.00 0.00 51.96 52.67 2ifr s ALA 154 Cb -0.15 -3.26 -0.08 0.00 0.00 0.00 0.00 23.12 19.63 2ifr s ALA 154 CO 0.07 -1.04 0.68 -1.54 0.00 0.00 0.00 175.76 173.93 2ifr s SER 155 N -2.83 6.67 0.04 0.00 1.04 -0.80 -4.87 113.70 112.95 2ifr s SER 155 Ca 0.64 1.11 -0.06 0.00 0.48 0.00 0.00 55.95 58.13 2ifr s SER 155 Cb -0.17 -2.31 -0.01 0.00 0.10 0.00 0.00 66.02 63.63 2ifr s SER 155 CO 0.41 -0.20 0.10 0.72 0.98 0.00 0.00 173.24 175.25 2ifr s PHE 156 N -2.01 0.19 -0.22 5.02 -0.12 -1.26 -1.16 117.98 118.42 2ifr s PHE 156 Ca 0.51 -0.49 -0.24 0.00 -0.05 0.00 0.00 56.93 56.66 2ifr s PHE 156 Cb -0.11 -0.13 0.06 0.00 -0.63 0.00 0.00 43.02 42.22 2ifr s PHE 156 CO 0.22 -0.37 0.65 0.45 -0.05 0.00 0.00 175.22 176.12 2ifr s SER 157 N -2.14 -0.67 0.65 1.98 0.15 -0.45 -4.39 113.70 108.83 2ifr s SER 157 Ca -0.05 1.22 0.00 0.00 0.70 0.00 0.00 55.95 57.83 2ifr s SER 157 Cb -0.01 1.22 0.00 0.00 -1.71 0.00 0.00 66.02 65.52 2ifr s SER 157 CO -0.05 -0.28 0.00 -0.81 1.20 0.00 0.00 173.24 173.30 2ifr n PRO 158 N 2.46 0.22 -1.75 5.44 -0.04 -1.26 -0.66 135.00 139.42 2ifr n PRO 158 Ca -0.15 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 62.93 2ifr n PRO 158 Cb 0.56 0.00 0.05 0.00 -0.04 0.00 0.00 33.50 34.06 2ifr n PRO 158 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2ifr n ALA 159 N -3.00 1.58 -2.61 0.55 0.00 -1.26 -4.79 120.51 110.99 2ifr n ALA 159 Ca 0.00 0.11 -0.41 0.00 0.00 0.00 0.00 53.44 53.15 2ifr n ALA 159 Cb 0.00 -2.36 -0.07 0.00 0.00 0.00 0.00 19.45 17.02 2ifr n ALA 159 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 2ifr s VAL 160 N -1.30 5.01 -0.17 0.00 1.01 -0.21 -4.90 120.40 119.85 2ifr s VAL 160 Ca 0.73 0.87 -0.00 0.00 0.00 0.00 0.00 61.98 63.57 2ifr s VAL 160 Cb -0.41 -3.91 -0.00 0.00 0.00 0.00 0.00 36.38 32.05 2ifr s VAL 160 CO 0.48 -0.03 -0.14 -1.61 0.00 0.00 0.00 175.10 173.80 2ifr s GLU 161 N 2.45 3.23 -0.43 2.72 2.02 -1.26 -0.37 118.70 127.04 2ifr s GLU 161 Ca 0.23 -0.74 -0.21 0.00 0.02 0.00 0.00 54.97 54.27 2ifr s GLU 161 Cb -0.15 -2.68 0.02 0.00 0.10 0.00 0.00 34.13 31.42 2ifr s GLU 161 CO 0.10 -0.03 0.69 -0.06 0.02 0.00 0.00 175.26 175.98 2ifr s PHE 162 N 0.94 3.05 0.24 1.61 0.08 0.13 -3.53 117.98 120.50 2ifr s PHE 162 Ca -0.03 0.05 0.07 0.00 0.12 0.00 0.00 56.93 57.15 2ifr s PHE 162 Cb -0.15 -3.44 -0.04 0.00 -0.57 0.00 0.00 43.02 38.83 2ifr s PHE 162 CO -0.02 -0.89 0.13 0.95 -0.10 0.00 0.00 175.22 175.29 2ifr s THR 163 N 2.97 4.18 -1.46 0.64 -4.23 0.12 -0.78 115.64 117.08 2ifr s THR 163 Ca 0.25 -1.49 -0.08 0.00 -1.18 0.00 0.00 61.69 59.20 2ifr s THR 163 Cb -0.13 -3.23 0.05 0.00 1.34 0.00 0.00 72.50 70.53 2ifr s THR 163 CO 0.20 -0.31 0.79 0.47 -0.54 0.00 0.00 174.62 175.23 2ifr n ASP 164 N -0.95 -2.82 -4.77 3.99 8.00 -1.01 -1.31 116.55 117.68 2ifr n ASP 164 Ca -0.08 -0.85 -0.40 0.00 0.71 0.00 0.00 54.79 54.18 2ifr n ASP 164 Cb 0.58 -3.73 0.00 0.00 -0.02 0.00 0.00 41.12 37.95 2ifr n ASP 164 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2ifr s SER 166 N -0.54 -0.13 -0.01 0.00 0.15 0.25 -4.89 113.70 108.53 2ifr s SER 166 Ca 0.56 0.48 0.03 0.00 0.70 0.00 0.00 55.95 57.72 2ifr s SER 166 Cb -0.41 0.38 -0.01 0.00 -1.71 0.00 0.00 66.02 64.28 2ifr s SER 166 CO 0.54 -0.17 -0.10 -0.69 1.20 0.00 0.00 173.24 174.02 2ifr s VAL 167 N 1.39 0.80 0.06 4.45 1.01 -1.26 -0.99 120.40 125.86 2ifr s VAL 167 Ca -0.08 -0.42 0.05 0.00 0.00 0.00 0.00 61.98 61.53 2ifr s VAL 167 Cb -0.11 -0.68 -0.03 0.00 0.00 0.00 0.00 36.38 35.57 2ifr s VAL 167 CO -0.08 0.23 -0.14 0.42 0.00 0.00 0.00 175.10 175.53 2ifr s THR 168 N -0.16 1.14 -0.08 3.92 -4.23 -0.65 0.02 115.64 115.60 2ifr s THR 168 Ca 0.03 -1.17 -0.01 0.00 -1.18 0.00 0.00 61.69 59.36 2ifr s THR 168 Cb -0.05 -1.07 0.03 0.00 1.34 0.00 0.00 72.50 72.75 2ifr s THR 168 CO -0.00 -0.11 -0.03 -0.55 -0.54 0.00 0.00 174.62 173.39 2ifr s SER 169 N -1.47 1.63 -1.34 3.99 0.15 0.29 0.11 113.70 117.07 2ifr s SER 169 Ca 0.00 -0.15 -0.02 0.00 0.70 0.00 0.00 55.95 56.48 2ifr s SER 169 Cb -0.09 -0.56 -0.00 0.00 -1.71 0.00 0.00 66.02 63.66 2ifr s SER 169 CO 0.02 -0.14 0.56 0.47 1.20 0.00 0.00 173.24 175.34 2ifr n ASP 170 N 4.86 -1.11 0.00 5.45 8.00 -0.69 -0.22 116.55 132.83 2ifr n ASP 170 Ca -0.12 -0.94 0.00 0.00 0.71 0.00 0.00 54.79 54.44 2ifr n ASP 170 Cb 0.50 -3.48 0.00 0.00 -0.02 0.00 0.00 41.12 38.13 2ifr n ASP 170 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2ifr n GLY 171 N -1.80 1.39 3.77 0.44 0.00 -1.26 -4.95 105.19 102.78 2ifr n GLY 171 Ca -0.29 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.35 2ifr n GLY 171 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2ifr s GLU 172 N 0.00 4.30 0.33 1.61 0.41 0.69 -5.00 118.70 121.04 2ifr s GLU 172 Ca 0.00 0.72 -0.27 0.00 -0.41 0.00 0.00 54.97 55.01 2ifr s GLU 172 Cb 0.00 -3.33 -0.09 0.00 -1.78 0.00 0.00 34.13 28.93 2ifr s GLU 172 CO 0.00 0.40 1.10 -1.54 -0.49 0.00 0.00 175.26 174.73 2ifr s SER 173 N -0.28 6.99 -0.09 -0.19 1.04 -1.26 0.11 113.70 120.02 2ifr s SER 173 Ca 0.31 2.23 0.01 0.00 0.48 0.00 0.00 55.95 58.97 2ifr s SER 173 Cb -0.18 -2.61 -0.02 0.00 0.10 0.00 0.00 66.02 63.30 2ifr s SER 173 CO 0.17 -0.33 -0.11 -0.69 0.98 0.00 0.00 173.24 173.26 2ifr s VAL 174 N -1.34 3.34 0.54 5.02 1.01 0.10 -4.86 120.40 124.22 2ifr s VAL 174 Ca 0.50 -0.59 -0.17 0.00 0.00 0.00 0.00 61.98 61.72 2ifr s VAL 174 Cb -0.29 -2.37 -0.07 0.00 0.00 0.00 0.00 36.38 33.65 2ifr s VAL 174 CO 0.37 0.56 1.02 -0.55 0.00 0.00 0.00 175.10 176.50 2ifr s SER 175 N -0.30 6.29 0.00 3.32 0.15 -1.26 -4.26 113.70 117.64 2ifr s SER 175 Ca 0.03 1.71 0.29 0.00 0.70 0.00 0.00 55.95 58.68 2ifr s SER 175 Cb -0.13 -2.53 1.28 0.00 -1.71 0.00 0.00 66.02 62.94 2ifr s SER 175 CO 0.03 -0.82 1.89 0.18 1.20 0.00 0.00 173.24 175.72 2ifr n LEU 176 N -1.62 0.52 -0.36 3.45 4.32 -1.26 -4.41 117.00 117.62 2ifr n LEU 176 Ca 0.08 -0.04 -0.01 0.00 -0.02 0.00 0.00 56.01 56.02 2ifr n LEU 176 Cb 0.53 -0.14 0.05 0.00 -1.62 0.00 0.00 43.42 42.24 2ifr n LEU 176 CO 0.45 0.09 0.60 0.44 -1.22 0.00 0.00 177.39 177.75 2ifr h ASP 177 N 0.68 -1.36 -0.54 -1.43 3.45 -1.93 -1.57 116.42 113.71 2ifr h ASP 177 Ca 0.00 0.30 0.00 0.00 0.43 0.00 0.00 57.03 57.76 2ifr h ASP 177 Cb 0.33 0.73 0.00 0.00 -0.56 0.00 0.00 39.33 39.83 2ifr h ASP 177 CO 0.00 -0.29 0.00 -0.67 -1.57 0.00 0.00 179.24 176.71 2ifr n ASP 178 N -5.48 4.71 -4.76 6.45 2.03 -1.26 -4.99 116.55 113.24 2ifr n ASP 178 Ca 0.10 -2.60 -0.38 0.00 0.52 0.00 0.00 54.79 52.43 2ifr n ASP 178 Cb 0.40 -0.60 0.01 0.00 -0.72 0.00 0.00 41.12 40.21 2ifr n ASP 178 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2ifr s ALA 179 N -2.18 3.00 0.37 -1.67 0.00 -0.60 -4.89 121.76 115.79 2ifr s ALA 179 Ca 0.46 1.16 -0.23 0.00 0.00 0.00 0.00 51.96 53.36 2ifr s ALA 179 Cb 0.33 -3.48 -0.10 0.00 0.00 0.00 0.00 23.12 19.87 2ifr s ALA 179 CO 0.18 -0.96 0.93 -0.65 0.00 0.00 0.00 175.76 175.26 2ifr s GLN 180 N -2.64 4.38 -0.06 0.00 -0.21 0.37 -4.83 119.66 116.66 2ifr s GLN 180 Ca 0.64 1.18 0.02 0.00 0.02 0.00 0.00 55.36 57.23 2ifr s GLN 180 Cb -0.35 -2.49 -0.03 0.00 1.00 0.00 0.00 33.01 31.14 2ifr s GLN 180 CO 0.43 0.13 -0.10 0.42 -2.12 0.00 0.00 175.29 174.06 2ifr s ILE 181 N -1.90 3.47 0.15 1.08 -1.09 -1.26 -1.06 121.20 120.60 2ifr s ILE 181 Ca 0.56 -0.57 0.05 0.00 -2.23 0.00 0.00 60.65 58.46 2ifr s ILE 181 Cb -0.14 -2.40 -0.04 0.00 -1.58 0.00 0.00 42.46 38.30 2ifr s ILE 181 CO 0.18 0.59 -0.10 0.28 -1.23 0.00 0.00 174.94 174.66 2ifr s THR 182 N -0.73 1.22 0.07 2.92 -1.32 -0.38 -4.97 115.64 112.46 2ifr s THR 182 Ca 0.11 -2.08 0.04 0.00 -1.21 0.00 0.00 61.69 58.55 2ifr s THR 182 Cb -0.11 -1.87 -0.03 0.00 -1.51 0.00 0.00 72.50 68.98 2ifr s THR 182 CO 0.01 -0.73 -0.11 -1.10 -2.21 0.00 0.00 174.62 170.48 2ifr s GLN 183 N -3.74 0.76 0.15 7.08 -1.52 -1.21 -0.98 119.66 120.21 2ifr s GLN 183 Ca 0.17 -0.99 -0.30 0.00 -1.95 0.00 0.00 55.36 52.30 2ifr s GLN 183 Cb 0.02 -0.60 -0.07 0.00 -0.22 0.00 0.00 33.01 32.15 2ifr s GLN 183 CO 0.01 0.12 1.03 0.08 -0.25 0.00 0.00 175.29 176.27 2ifr s VAL 184 N -1.73 4.18 -0.06 1.09 1.01 -1.21 -4.56 120.40 119.11 2ifr s VAL 184 Ca -0.01 1.85 0.00 0.00 0.00 0.00 0.00 61.98 63.83 2ifr s VAL 184 Cb -0.07 -4.18 0.02 0.00 0.00 0.00 0.00 36.38 32.15 2ifr s VAL 184 CO 0.01 0.31 -0.05 -0.63 0.00 0.00 0.00 175.10 174.74 2ifr s ILE 185 N -0.16 0.64 -0.03 2.22 1.01 -0.33 -0.40 121.20 124.15 2ifr s ILE 185 Ca 0.48 -0.13 0.02 0.00 0.00 0.00 0.00 60.65 61.02 2ifr s ILE 185 Cb -0.26 -0.68 0.01 0.00 0.01 0.00 0.00 42.46 41.54 2ifr s ILE 185 CO 0.32 0.27 -0.07 -0.63 0.00 0.00 0.00 174.94 174.83 2ifr s ILE 186 N 1.25 0.66 -1.41 2.92 1.01 -0.43 0.01 121.20 125.21 2ifr s ILE 186 Ca -0.05 -0.26 -0.06 0.00 0.00 0.00 0.00 60.65 60.28 2ifr s ILE 186 Cb -0.14 -0.63 0.04 0.00 0.01 0.00 0.00 42.46 41.74 2ifr s ILE 186 CO -0.02 0.23 0.84 0.59 0.00 0.00 0.00 174.94 176.58 2ifr n ASN 187 N 3.59 -2.92 -3.06 3.58 5.03 0.27 -1.14 115.26 120.60 2ifr n ASN 187 Ca -0.21 -0.79 -0.22 0.00 0.87 0.00 0.00 54.58 54.23 2ifr n ASN 187 Cb 0.53 -4.02 0.01 0.00 -1.02 0.00 0.00 39.78 35.29 2ifr n ASN 187 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 2ifr n ASN 188 N -2.96 -4.95 -3.87 6.41 5.15 -1.26 -4.98 115.26 108.79 2ifr n ASN 188 Ca -0.14 -0.26 -0.16 0.00 -0.60 0.00 0.00 54.58 53.41 2ifr n ASN 188 Cb 0.61 -4.06 -0.15 0.00 -0.53 0.00 0.00 39.78 35.65 2ifr n ASN 188 CO 0.00 0.00 0.00 -1.58 1.40 0.00 0.00 177.26 177.08 2ifr s GLN 189 N -5.72 0.32 0.17 1.20 0.74 -0.29 -5.12 119.66 110.95 2ifr s GLN 189 Ca 0.29 -0.02 -0.31 0.00 0.05 0.00 0.00 55.36 55.37 2ifr s GLN 189 Cb -0.14 -0.40 -0.10 0.00 1.10 0.00 0.00 33.01 33.46 2ifr s GLN 189 CO 0.36 -0.04 1.52 -0.51 -0.55 0.00 0.00 175.29 176.07 2ifr s ASP 190 N 0.54 6.63 0.00 6.67 1.01 -1.26 -1.31 116.67 128.95 2ifr s ASP 190 Ca -0.05 2.59 0.06 0.00 0.71 0.00 0.00 52.55 55.85 2ifr s ASP 190 Cb -0.08 -2.60 0.12 0.00 1.01 0.00 0.00 42.92 41.37 2ifr s ASP 190 CO -0.01 -0.78 0.94 1.33 0.21 0.00 0.00 175.17 176.86 2ifr n VAL 191 N 3.67 0.53 -4.04 -1.27 0.24 0.47 -4.78 118.33 113.14 2ifr n VAL 191 Ca 0.12 -0.76 -0.08 0.00 -2.04 0.00 0.00 64.34 61.58 2ifr n VAL 191 Cb 0.39 0.80 -0.10 0.00 -1.47 0.00 0.00 33.84 33.46 2ifr n VAL 191 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 2ifr s THR 192 N -0.78 0.17 -0.46 3.34 -4.23 -1.23 -1.04 115.64 111.42 2ifr s THR 192 Ca 0.11 -1.43 0.02 0.00 -1.18 0.00 0.00 61.69 59.21 2ifr s THR 192 Cb 0.06 -0.99 0.14 0.00 1.34 0.00 0.00 72.50 73.05 2ifr s THR 192 CO 0.09 -0.79 0.27 -0.62 -0.54 0.00 0.00 174.62 173.02 2ifr s ASP 193 N -2.31 3.54 -0.11 3.99 3.68 0.21 -4.69 116.67 120.97 2ifr s ASP 193 Ca -0.03 -2.75 -0.14 0.00 2.13 0.00 0.00 52.55 51.77 2ifr s ASP 193 Cb 0.00 -1.01 -0.05 0.00 -1.45 0.00 0.00 42.92 40.42 2ifr s ASP 193 CO -0.06 -0.25 0.32 0.00 0.13 0.00 0.00 175.17 175.32 2ifr s SER 195 N -0.04 0.60 0.05 0.00 1.04 0.41 -4.89 113.70 110.86 2ifr s SER 195 Ca 0.19 -0.96 0.03 0.00 0.48 0.00 0.00 55.95 55.69 2ifr s SER 195 Cb -0.14 0.17 -0.04 0.00 0.10 0.00 0.00 66.02 66.11 2ifr s SER 195 CO 0.07 -0.55 0.00 -0.69 0.98 0.00 0.00 173.24 173.05 2ifr s VAL 196 N -3.66 4.07 -0.30 5.02 1.01 -1.26 -0.74 120.40 124.54 2ifr s VAL 196 Ca 0.06 -0.82 -0.03 0.00 0.00 0.00 0.00 61.98 61.19 2ifr s VAL 196 Cb 0.06 -2.89 0.18 0.00 0.00 0.00 0.00 36.38 33.73 2ifr s VAL 196 CO -0.08 0.23 0.63 -0.55 0.00 0.00 0.00 175.10 175.32 2ifr s SER 197 N -1.99 -1.31 1.89 3.32 0.15 -0.26 -5.01 113.70 110.48 2ifr s SER 197 Ca 0.23 0.96 0.00 0.00 0.70 0.00 0.00 55.95 57.84 2ifr s SER 197 Cb -0.12 2.16 0.00 0.00 -1.71 0.00 0.00 66.02 66.35 2ifr s SER 197 CO 0.15 -0.25 0.00 0.61 1.20 0.00 0.00 173.24 174.95 2ifr n GLY 198 N 5.43 2.08 0.86 9.45 0.00 -1.26 -0.74 105.19 121.02 2ifr n GLY 198 Ca -0.03 0.27 0.03 0.00 0.00 0.00 0.00 46.02 46.29 2ifr n GLY 198 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2ifr n THR 199 N 0.00 2.34 -5.18 2.61 -2.24 -1.26 -4.57 114.28 105.99 2ifr n THR 199 Ca 0.00 -2.48 -0.31 0.00 -2.27 0.00 0.00 64.05 58.99 2ifr n THR 199 Cb 0.00 -0.28 -0.17 0.00 -2.10 0.00 0.00 70.33 67.78 2ifr n THR 199 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 2ifr s THR 200 N -3.07 1.95 -0.25 4.28 2.01 0.08 -0.25 115.64 120.39 2ifr s THR 200 Ca 0.41 -0.99 -0.01 0.00 0.31 0.00 0.00 61.69 61.41 2ifr s THR 200 Cb 0.37 -1.67 0.03 0.00 0.01 0.00 0.00 72.50 71.23 2ifr s THR 200 CO 0.02 0.54 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.73 2ifr s VAL 201 N 0.05 2.79 -0.16 3.82 1.01 0.04 -1.11 120.40 126.85 2ifr s VAL 201 Ca -0.09 -1.07 -0.01 0.00 0.00 0.00 0.00 61.98 60.81 2ifr s VAL 201 Cb -0.15 -2.42 -0.01 0.00 0.00 0.00 0.00 36.38 33.80 2ifr s VAL 201 CO 0.05 0.19 -0.12 -0.55 0.00 0.00 0.00 175.10 174.67 2ifr s SER 202 N 1.31 3.92 -0.22 3.32 0.15 0.08 0.17 113.70 122.43 2ifr s SER 202 Ca -0.00 -0.40 0.02 0.00 0.70 0.00 0.00 55.95 56.26 2ifr s SER 202 Cb -0.17 -1.62 0.05 0.00 -1.71 0.00 0.00 66.02 62.57 2ifr s SER 202 CO -0.05 0.09 -0.11 0.00 1.20 0.00 0.00 173.24 174.37 2ifr s SER 204 N 1.29 6.60 0.33 0.00 0.01 -0.37 -1.04 113.70 120.51 2ifr s SER 204 Ca -0.03 0.71 -0.27 0.00 1.31 0.00 0.00 55.95 57.67 2ifr s SER 204 Cb -0.17 -2.15 -0.09 0.00 0.21 0.00 0.00 66.02 63.81 2ifr s SER 204 CO -0.08 0.24 1.01 -0.47 0.41 0.00 0.00 173.24 174.35 2ifr s TYR 205 N -1.29 3.58 0.00 2.43 6.14 -1.26 -0.62 117.35 126.32 2ifr s TYR 205 Ca 0.28 1.74 0.00 0.00 0.64 0.00 0.00 57.07 59.74 2ifr s TYR 205 Cb -0.14 -3.06 0.00 0.00 0.42 0.00 0.00 41.96 39.18 2ifr s TYR 205 CO 0.16 -0.16 0.40 0.28 0.64 0.00 0.00 175.55 176.87