#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3he1 s ALA 5 N 0.00 -0.98 0.29 3.55 0.00 -1.22 -0.67 121.76 122.73 3he1 s ALA 5 Ca 0.00 1.07 0.02 0.00 0.00 0.00 0.00 51.96 53.05 3he1 s ALA 5 Cb 0.00 -0.59 -0.01 0.00 0.00 0.00 0.00 23.12 22.52 3he1 s ALA 5 CO 0.00 -0.20 0.08 0.66 0.00 0.00 0.00 175.76 176.30 3he1 n TYR 6 N 2.73 0.24 -3.59 0.00 4.01 -0.74 0.38 117.16 120.19 3he1 n TYR 6 Ca -0.14 -1.76 -0.15 0.00 -0.16 0.00 0.00 57.90 55.70 3he1 n TYR 6 Cb 0.57 -0.05 -0.07 0.00 -0.31 0.00 0.00 39.34 39.49 3he1 n TYR 6 CO 0.00 0.00 0.00 -1.54 -0.46 0.00 0.00 176.86 174.86 3he1 s SER 8 N -2.74 -0.66 -0.06 7.72 1.04 0.24 -0.76 113.70 118.47 3he1 s SER 8 Ca 0.11 1.08 -0.02 0.00 0.48 0.00 0.00 55.95 57.60 3he1 s SER 8 Cb 0.01 1.02 0.03 0.00 0.10 0.00 0.00 66.02 67.17 3he1 s SER 8 CO 0.08 -0.37 0.02 -0.63 0.98 0.00 0.00 173.24 173.32 3he1 s ILE 9 N -0.26 0.23 -0.25 -1.02 1.01 -1.26 -0.03 121.20 119.62 3he1 s ILE 9 Ca -0.03 0.20 -0.06 0.00 0.00 0.00 0.00 60.65 60.75 3he1 s ILE 9 Cb -0.03 -0.43 -0.01 0.00 0.01 0.00 0.00 42.46 41.99 3he1 s ILE 9 CO 0.03 0.23 0.04 -0.89 0.00 0.00 0.00 174.94 174.35 3he1 s THR 10 N 2.03 3.96 0.39 2.92 2.01 -0.48 -0.60 115.64 125.87 3he1 s THR 10 Ca 0.05 -0.37 0.03 0.00 0.31 0.00 0.00 61.69 61.70 3he1 s THR 10 Cb -0.12 -2.88 -0.01 0.00 0.01 0.00 0.00 72.50 69.50 3he1 s THR 10 CO -0.05 0.31 0.57 -0.83 -0.69 0.00 0.00 174.62 173.94 3he1 s GLY 11 N 1.55 1.54 0.43 4.40 0.00 0.05 -1.42 107.32 113.86 3he1 s GLY 11 Ca 0.05 -1.20 0.24 0.00 0.00 0.00 0.00 44.72 43.81 3he1 s GLY 11 CO 0.01 -1.08 1.74 -0.91 0.00 0.00 0.00 173.10 172.86 3he1 h THR 12 N 0.64 0.41 0.00 0.90 1.35 -1.68 -2.97 112.91 111.56 3he1 h THR 12 Ca -0.47 -1.20 -0.38 0.00 -0.55 0.00 0.00 66.41 63.81 3he1 h THR 12 Cb 1.25 1.89 -0.06 0.00 -1.73 0.00 0.00 68.15 69.51 3he1 h THR 12 CO 0.56 0.19 -2.18 1.17 -0.25 0.00 0.00 175.52 175.02 3he1 n LYS 13 N -3.25 0.58 0.00 4.72 4.81 -1.26 -4.73 118.16 119.02 3he1 n LYS 13 Ca 0.01 0.31 0.13 0.00 -0.87 0.00 0.00 58.31 57.90 3he1 n LYS 13 Cb 0.49 -1.53 0.43 0.00 0.02 0.00 0.00 35.03 34.43 3he1 n LYS 13 CO 0.00 0.00 0.00 1.04 1.17 0.00 0.00 177.40 179.61 3he1 n GLN 14 N -4.30 0.39 0.00 1.64 6.02 -1.26 -5.04 117.38 114.83 3he1 n GLN 14 Ca -0.47 -0.19 0.00 0.00 -0.01 0.00 0.00 57.00 56.34 3he1 n GLN 14 Cb 0.81 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.58 3he1 n GLN 14 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3he1 n GLY 15 N 1.40 0.90 3.57 1.08 0.00 -1.12 -4.48 105.19 106.54 3he1 n GLY 15 Ca 0.10 -0.78 -0.24 0.00 0.00 0.00 0.00 46.02 45.11 3he1 n GLY 15 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3he1 s LEU 16 N 0.00 3.01 0.54 0.99 2.96 -1.26 -0.77 118.68 124.14 3he1 s LEU 16 Ca 0.00 -0.79 0.25 0.00 -0.22 0.00 0.00 54.13 53.37 3he1 s LEU 16 Cb 0.00 -2.57 1.41 0.00 0.50 0.00 0.00 46.19 45.53 3he1 s LEU 16 CO 0.00 -3.21 2.01 0.40 -1.32 0.00 0.00 176.35 174.23 3he1 h ILE 17 N 7.05 0.72 -0.51 6.68 2.04 -1.08 -0.35 117.51 132.06 3he1 h ILE 17 Ca 0.10 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.96 3he1 h ILE 17 Cb 0.99 0.75 0.00 0.00 -0.74 0.00 0.00 36.82 37.82 3he1 h ILE 17 CO 1.16 0.00 0.00 0.35 0.00 0.00 0.00 178.15 179.66 3he1 n THR 18 N -4.33 2.02 -1.73 -0.27 -2.24 -1.23 -4.50 114.28 102.00 3he1 n THR 18 Ca 0.09 -1.10 -0.42 0.00 -2.27 0.00 0.00 64.05 60.34 3he1 n THR 18 Cb 0.57 -0.17 -0.03 0.00 -2.10 0.00 0.00 70.33 68.60 3he1 n THR 18 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3he1 s ALA 19 N -2.21 3.94 -1.62 6.98 0.00 -0.14 -2.20 121.76 126.50 3he1 s ALA 19 Ca 0.45 1.59 0.00 0.00 0.00 0.00 0.00 51.96 53.99 3he1 s ALA 19 Cb 0.32 -3.70 0.00 0.00 0.00 0.00 0.00 23.12 19.74 3he1 s ALA 19 CO 0.16 -0.94 0.00 0.41 0.00 0.00 0.00 175.76 175.40 3he1 n GLY 20 N 3.99 -0.09 0.02 0.00 0.00 -1.18 -4.88 105.19 103.05 3he1 n GLY 20 Ca 0.16 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.30 3he1 n GLY 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3he1 n ALA 21 N -1.51 3.41 -3.45 4.61 0.00 -0.71 -4.23 120.51 118.63 3he1 n ALA 21 Ca -0.21 -0.35 -0.27 0.00 0.00 0.00 0.00 53.44 52.62 3he1 n ALA 21 Cb 0.65 -1.09 -0.08 0.00 0.00 0.00 0.00 19.45 18.93 3he1 n ALA 21 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3he1 n PHE 22 N -1.75 3.10 -4.33 0.00 7.35 -0.69 -4.56 117.46 116.58 3he1 n PHE 22 Ca 0.04 -4.10 -0.19 0.00 -0.76 0.00 0.00 57.45 52.45 3he1 n PHE 22 Cb 0.38 -0.53 -0.09 0.00 0.35 0.00 0.00 39.48 39.59 3he1 n PHE 22 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3he1 s THR 23 N -2.18 0.28 0.14 -2.13 -4.23 -1.26 -4.16 115.64 102.10 3he1 s THR 23 Ca 0.38 -2.00 -0.18 0.00 -1.18 0.00 0.00 61.69 58.71 3he1 s THR 23 Cb 0.13 -2.50 -0.02 0.00 1.34 0.00 0.00 72.50 71.44 3he1 s THR 23 CO -0.04 0.00 1.79 -0.33 -0.54 0.00 0.00 174.62 175.50 3he1 h GLU 24 N 2.22 0.39 -0.98 3.99 5.08 -1.93 -1.35 114.58 121.99 3he1 h GLU 24 Ca -0.33 -0.02 0.06 0.00 -1.00 0.00 0.00 59.36 58.06 3he1 h GLU 24 Cb 1.25 -0.09 -0.06 0.00 0.50 0.00 0.00 28.75 30.35 3he1 h GLU 24 CO 0.51 0.26 0.63 -0.44 -1.00 0.00 0.00 179.01 178.96 3he1 h ASP 25 N 0.40 1.03 0.01 1.42 3.32 -1.92 -1.21 116.42 119.46 3he1 h ASP 25 Ca 0.11 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3he1 h ASP 25 Cb -0.03 -0.22 0.00 0.00 0.22 0.00 0.00 39.33 39.30 3he1 h ASP 25 CO -0.03 0.67 -0.00 -1.28 -1.72 0.00 0.00 179.24 176.87 3he1 h SER 26 N 1.17 -0.01 0.00 6.45 0.87 -1.71 -3.41 113.55 116.92 3he1 h SER 26 Ca 0.41 -0.71 0.00 0.00 -1.23 0.00 0.00 61.79 60.26 3he1 h SER 26 Cb 0.12 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.08 3he1 h SER 26 CO -0.16 0.71 -0.03 1.33 -0.53 0.00 0.00 176.83 178.16 3he1 n VAL 27 N -4.75 1.33 0.00 2.23 0.24 -0.54 -4.27 118.33 112.58 3he1 n VAL 27 Ca -0.09 -1.52 0.00 0.00 -2.04 0.00 0.00 64.34 60.69 3he1 n VAL 27 Cb 0.35 0.16 0.00 0.00 -1.47 0.00 0.00 33.84 32.88 3he1 n VAL 27 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3he1 n GLY 28 N -0.91 3.65 0.06 7.63 0.00 -0.46 -2.15 105.19 113.01 3he1 n GLY 28 Ca 0.08 -0.08 0.12 0.00 0.00 0.00 0.00 46.02 46.14 3he1 n GLY 28 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3he1 n ASN 29 N 5.53 0.42 0.07 1.61 4.05 -1.26 -3.02 115.26 122.67 3he1 n ASN 29 Ca 0.00 0.56 0.09 0.00 0.45 0.00 0.00 54.58 55.68 3he1 n ASN 29 Cb 0.00 -0.67 0.39 0.00 1.23 0.00 0.00 39.78 40.73 3he1 n ASN 29 CO 0.00 0.00 0.00 0.41 -3.05 0.00 0.00 177.26 174.62 3he1 n THR 30 N -1.92 0.99 -1.73 -0.44 -1.04 -0.91 -4.87 114.28 104.35 3he1 n THR 30 Ca 0.05 0.29 -0.42 0.00 -2.04 0.00 0.00 64.05 61.93 3he1 n THR 30 Cb 0.32 -1.16 -0.01 0.00 -1.82 0.00 0.00 70.33 67.65 3he1 n THR 30 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3he1 n TYR 31 N -1.90 2.68 -3.77 -1.42 9.36 -1.17 -5.02 117.16 115.92 3he1 n TYR 31 Ca 0.02 0.38 -0.17 0.00 3.32 0.00 0.00 57.90 61.46 3he1 n TYR 31 Cb 0.18 -2.53 -0.17 0.00 -0.63 0.00 0.00 39.34 36.19 3he1 n TYR 31 CO 0.00 0.00 0.00 -0.65 0.22 0.00 0.00 176.86 176.43 3he1 s GLN 32 N -1.13 0.03 0.70 2.98 -0.21 -1.26 -5.05 119.66 115.71 3he1 s GLN 32 Ca 0.60 0.22 -0.14 0.00 0.02 0.00 0.00 55.36 56.06 3he1 s GLN 32 Cb -0.53 -0.39 0.02 0.00 1.00 0.00 0.00 33.01 33.12 3he1 s GLN 32 CO 0.55 -0.21 1.14 -1.83 -2.12 0.00 0.00 175.29 172.82 3he1 s GLU 33 N 1.39 2.48 0.00 2.91 -1.05 -1.26 -4.31 118.70 118.86 3he1 s GLU 33 Ca -0.05 1.50 0.00 0.00 -0.15 0.00 0.00 54.97 56.27 3he1 s GLU 33 Cb -0.13 -1.90 0.00 0.00 -0.44 0.00 0.00 34.13 31.66 3he1 s GLU 33 CO -0.03 -1.52 0.00 0.41 0.95 0.00 0.00 175.26 175.07 3he1 n GLY 34 N -0.24 0.91 2.82 -3.83 0.00 -1.26 -4.96 105.19 98.62 3he1 n GLY 34 Ca 0.11 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.13 3he1 n GLY 34 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 3he1 n HIS 35 N -0.75 0.97 -0.29 1.61 8.25 -1.26 -4.97 115.22 118.77 3he1 n HIS 35 Ca 0.00 -2.14 0.06 0.00 -0.26 0.00 0.00 57.72 55.38 3he1 n HIS 35 Cb 0.00 -0.09 0.28 0.00 1.12 0.00 0.00 29.99 31.30 3he1 n HIS 35 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 3he1 h GLU 36 N 2.50 0.91 -0.85 -0.41 3.07 -1.89 -0.58 114.58 117.34 3he1 h GLU 36 Ca -0.16 -0.05 -0.32 0.00 -0.50 0.00 0.00 59.36 58.32 3he1 h GLU 36 Cb 1.27 -0.20 -0.19 0.00 -0.84 0.00 0.00 28.75 28.78 3he1 h GLU 36 CO 0.17 0.60 0.41 -0.25 -1.40 0.00 0.00 179.01 178.54 3he1 n ASP 37 N -4.52 4.46 -4.05 1.42 8.00 -1.26 -1.70 116.55 118.90 3he1 n ASP 37 Ca 0.15 -3.34 -0.17 0.00 0.71 0.00 0.00 54.79 52.13 3he1 n ASP 37 Cb 0.27 -0.78 -0.13 0.00 -0.02 0.00 0.00 41.12 40.45 3he1 n ASP 37 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 3he1 s GLN 38 N -3.07 0.66 0.00 -1.24 -0.21 -0.22 -4.33 119.66 111.25 3he1 s GLN 38 Ca 0.55 -0.54 0.00 0.00 0.02 0.00 0.00 55.36 55.40 3he1 s GLN 38 Cb 0.45 -0.60 0.00 0.00 1.00 0.00 0.00 33.01 33.87 3he1 s GLN 38 CO 0.13 0.15 0.00 1.33 -2.12 0.00 0.00 175.29 174.77 3he1 n VAL 39 N 2.22 0.00 -3.64 1.09 0.24 -1.26 -3.44 118.33 113.54 3he1 n VAL 39 Ca -0.17 0.00 -0.06 0.00 -2.04 0.00 0.00 64.34 62.07 3he1 n VAL 39 Cb 0.56 0.00 -0.07 0.00 -1.47 0.00 0.00 33.84 32.86 3he1 n VAL 39 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 3he1 s VAL 41 N 1.33 0.00 -0.04 3.34 1.01 0.16 -4.39 120.40 121.80 3he1 s VAL 41 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 61.98 62.05 3he1 s VAL 41 Cb 0.00 -1.00 0.10 0.00 0.00 0.00 0.00 36.38 35.48 3he1 s VAL 41 CO 0.00 0.00 0.97 1.67 0.00 0.00 0.00 175.10 177.74 3he1 n GLN 42 N 4.00 0.94 -3.62 2.72 -0.06 -0.87 -3.44 117.38 117.04 3he1 n GLN 42 Ca -0.19 -1.54 -0.14 0.00 -2.00 0.00 0.00 57.00 53.12 3he1 n GLN 42 Cb 0.58 -0.93 -0.07 0.00 -4.06 0.00 0.00 30.24 25.77 3he1 n GLN 42 CO 0.00 0.00 0.00 0.20 -0.20 0.00 0.00 177.06 177.06 3he1 s GLY 43 N -1.48 -0.54 -0.12 1.69 0.00 -1.22 -4.94 107.32 100.71 3he1 s GLY 43 Ca 0.11 1.98 -0.16 0.00 0.00 0.00 0.00 44.72 46.64 3he1 s GLY 43 CO 0.01 1.69 0.42 -0.12 0.00 0.00 0.00 173.10 175.10 3he1 s PHE 44 N 0.26 -0.42 -0.17 1.90 5.36 -1.26 -1.02 117.98 122.62 3he1 s PHE 44 Ca -0.01 0.95 -0.09 0.00 -0.96 0.00 0.00 56.93 56.82 3he1 s PHE 44 Cb -0.05 0.16 0.06 0.00 -0.34 0.00 0.00 43.02 42.86 3he1 s PHE 44 CO 0.02 -0.29 0.42 -0.80 -1.46 0.00 0.00 175.22 173.10 3he1 s ASN 45 N -0.23 -0.53 -0.00 6.13 0.01 0.21 -4.99 114.94 115.54 3he1 s ASN 45 Ca -0.04 0.91 -0.28 0.00 -0.71 0.00 0.00 52.86 52.74 3he1 s ASN 45 Cb -0.03 0.79 0.07 0.00 0.41 0.00 0.00 41.25 42.49 3he1 s ASN 45 CO 0.02 -0.19 0.64 -2.28 -1.51 0.00 0.00 177.10 173.78 3he1 s HIS 46 N 1.40 -0.60 -0.13 2.20 5.65 -1.26 0.10 115.29 122.65 3he1 s HIS 46 Ca -0.10 0.89 -0.19 0.00 0.25 0.00 0.00 55.06 55.92 3he1 s HIS 46 Cb -0.08 0.42 0.05 0.00 -1.18 0.00 0.00 32.58 31.79 3he1 s HIS 46 CO -0.13 -0.65 0.48 -2.00 -0.65 0.00 0.00 174.74 171.79 3he1 s GLU 47 N -1.79 0.66 -0.02 2.88 2.12 -1.26 -5.06 118.70 116.23 3he1 s GLU 47 Ca -0.08 0.45 0.05 0.00 0.36 0.00 0.00 54.97 55.75 3he1 s GLU 47 Cb -0.00 0.31 -0.01 0.00 0.26 0.00 0.00 34.13 34.69 3he1 s GLU 47 CO 0.04 -0.13 -0.17 0.08 -0.54 0.00 0.00 175.26 174.54 3he1 s VAL 48 N -0.26 1.37 -0.05 3.70 1.01 -1.26 -1.58 120.40 123.34 3he1 s VAL 48 Ca -0.04 -0.73 -0.04 0.00 0.00 0.00 0.00 61.98 61.17 3he1 s VAL 48 Cb -0.03 -1.15 0.02 0.00 0.00 0.00 0.00 36.38 35.22 3he1 s VAL 48 CO 0.03 0.39 0.12 -0.51 0.00 0.00 0.00 175.10 175.13 3he1 s ILE 49 N -0.34 -0.01 1.09 2.22 2.07 -1.12 -5.02 121.20 120.08 3he1 s ILE 49 Ca 0.05 0.04 -0.16 0.00 -1.41 0.00 0.00 60.65 59.18 3he1 s ILE 49 Cb -0.07 -0.19 0.23 0.00 0.13 0.00 0.00 42.46 42.56 3he1 s ILE 49 CO -0.00 0.02 1.12 -0.63 -1.91 0.00 0.00 174.94 173.54 3he1 s ILE 50 N 0.33 1.80 -0.08 2.00 -1.09 -1.26 -2.27 121.20 120.63 3he1 s ILE 50 Ca -0.02 0.00 -0.05 0.00 -2.23 0.00 0.00 60.65 58.34 3he1 s ILE 50 Cb -0.03 -2.56 0.02 0.00 -1.58 0.00 0.00 42.46 38.31 3he1 s ILE 50 CO -0.01 0.00 0.11 0.61 -1.23 0.00 0.00 174.94 174.42 3he1 n GLY 61 N -1.36 -3.96 3.85 6.18 0.00 -1.26 -4.97 105.19 103.66 3he1 n GLY 61 Ca 0.10 0.57 -0.34 0.00 0.00 0.00 0.00 46.02 46.35 3he1 n GLY 61 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3he1 s GLN 62 N -0.86 4.00 0.72 1.61 -1.52 -1.26 -5.06 119.66 117.30 3he1 s GLN 62 Ca -0.13 0.56 -0.16 0.00 -1.95 0.00 0.00 55.36 53.69 3he1 s GLN 62 Cb 0.01 -2.75 -0.01 0.00 -0.22 0.00 0.00 33.01 30.04 3he1 s GLN 62 CO 0.34 0.36 0.83 2.89 -0.25 0.00 0.00 175.29 179.46 3he1 n ARG 63 N 0.34 0.44 -4.38 2.91 0.00 -1.26 -5.06 116.66 109.65 3he1 n ARG 63 Ca -0.02 0.20 -0.20 0.00 -0.00 0.00 0.00 57.85 57.84 3he1 n ARG 63 Cb 0.52 -2.10 -0.14 0.00 -0.00 0.00 0.00 32.46 30.75 3he1 n ARG 63 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.63 177.77 3he1 s VAL 64 N -1.84 1.04 0.20 8.89 -7.23 -0.96 -4.65 120.40 115.84 3he1 s VAL 64 Ca 0.71 -0.88 -0.02 0.00 -1.81 0.00 0.00 61.98 59.98 3he1 s VAL 64 Cb -0.35 -0.93 -0.05 0.00 0.56 0.00 0.00 36.38 35.62 3he1 s VAL 64 CO 0.53 0.05 0.41 -1.00 -0.31 0.00 0.00 175.10 174.77 3he1 s HIS 65 N -0.73 3.48 0.35 2.82 3.76 0.68 -2.80 115.29 122.84 3he1 s HIS 65 Ca 0.02 0.43 0.08 0.00 -0.15 0.00 0.00 55.06 55.43 3he1 s HIS 65 Cb -0.07 -1.92 -0.03 0.00 1.11 0.00 0.00 32.58 31.67 3he1 s HIS 65 CO 0.01 0.37 0.23 0.15 -0.85 0.00 0.00 174.74 174.64 3he1 s LYS 66 N -3.20 2.52 0.56 1.40 -0.14 -0.61 -4.89 119.74 115.38 3he1 s LYS 66 Ca 0.40 -1.46 -0.19 0.00 -1.36 0.00 0.00 55.97 53.36 3he1 s LYS 66 Cb -0.11 -2.31 -0.05 0.00 -1.68 0.00 0.00 37.83 33.68 3he1 s LYS 66 CO 0.28 0.07 1.14 -2.14 -0.76 0.00 0.00 175.35 173.93 3he1 s PRO 67 N -3.93 3.26 -0.08 -1.68 0.02 -1.26 -4.61 135.00 126.72 3he1 s PRO 67 Ca 0.40 1.61 -0.28 0.00 0.02 0.00 0.00 61.00 62.75 3he1 s PRO 67 Cb -0.04 -1.99 -0.02 0.00 0.02 0.00 0.00 34.50 32.47 3he1 s PRO 67 CO 0.25 -0.93 0.94 0.08 -0.33 0.00 0.00 177.00 177.01 3he1 s VAL 68 N -1.81 4.85 -0.12 3.83 1.01 0.01 -4.48 120.40 123.69 3he1 s VAL 68 Ca 0.73 1.93 -0.03 0.00 0.00 0.00 0.00 61.98 64.60 3he1 s VAL 68 Cb -0.24 -4.26 -0.03 0.00 0.00 0.00 0.00 36.38 31.85 3he1 s VAL 68 CO 0.29 0.08 -0.01 -0.69 0.00 0.00 0.00 175.10 174.77 3he1 s VAL 69 N 1.57 4.16 0.08 2.92 1.01 0.28 -1.12 120.40 129.32 3he1 s VAL 69 Ca 0.47 -0.28 0.06 0.00 0.00 0.00 0.00 61.98 62.22 3he1 s VAL 69 Cb -0.19 -2.79 -0.03 0.00 0.00 0.00 0.00 36.38 33.37 3he1 s VAL 69 CO 0.20 0.55 -0.15 0.27 0.00 0.00 0.00 175.10 175.97 3he1 s ILE 70 N -0.27 1.26 -0.15 2.22 -5.25 -0.18 -0.62 121.20 118.21 3he1 s ILE 70 Ca 0.06 -1.41 0.00 0.00 -0.99 0.00 0.00 60.65 58.30 3he1 s ILE 70 Cb -0.12 -1.24 -0.00 0.00 2.95 0.00 0.00 42.46 44.05 3he1 s ILE 70 CO 0.02 -0.22 -0.15 -0.89 -1.79 0.00 0.00 174.94 171.91 3he1 s THR 71 N -1.38 2.73 0.31 8.37 2.01 -0.19 -0.12 115.64 127.37 3he1 s THR 71 Ca 0.01 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.29 3he1 s THR 71 Cb -0.09 -2.15 -0.06 0.00 0.01 0.00 0.00 72.50 70.21 3he1 s THR 71 CO 0.03 0.51 0.07 -1.59 -0.69 0.00 0.00 174.62 172.95 3he1 s LYS 72 N 0.76 1.60 0.65 4.92 -2.85 0.97 -2.06 119.74 123.73 3he1 s LYS 72 Ca -0.06 -1.89 -0.02 0.00 -1.00 0.00 0.00 55.97 53.00 3he1 s LYS 72 Cb -0.15 -0.70 0.07 0.00 -2.06 0.00 0.00 37.83 34.99 3he1 s LYS 72 CO 0.01 -0.23 0.91 0.14 0.10 0.00 0.00 175.35 176.28 3he1 s VAL 73 N -3.41 2.40 0.12 1.79 -7.23 -1.26 0.50 120.40 113.31 3he1 s VAL 73 Ca 0.36 -0.52 -0.31 0.00 -1.81 0.00 0.00 61.98 59.71 3he1 s VAL 73 Cb 0.08 -2.89 -0.09 0.00 0.56 0.00 0.00 36.38 34.05 3he1 s VAL 73 CO 0.15 0.00 1.55 -0.36 -0.31 0.00 0.00 175.10 176.13 3he1 s PHE 74 N -3.03 2.91 0.00 2.82 0.40 0.07 -4.70 117.98 116.45 3he1 s PHE 74 Ca 0.61 0.61 0.00 0.00 -0.60 0.00 0.00 56.93 57.55 3he1 s PHE 74 Cb -0.09 -3.88 0.00 0.00 0.51 0.00 0.00 43.02 39.56 3he1 s PHE 74 CO 0.42 -3.30 0.00 -0.40 0.70 0.00 0.00 175.22 172.64 3he1 n ASP 75 N 4.50 0.00 -0.19 1.36 5.68 -1.26 -4.86 116.55 121.78 3he1 n ASP 75 Ca 0.14 -1.00 0.06 0.00 -0.50 0.00 0.00 54.79 53.49 3he1 n ASP 75 Cb 0.40 0.00 0.34 0.00 -1.14 0.00 0.00 41.12 40.72 3he1 n ASP 75 CO 0.00 0.00 0.00 0.50 -1.33 0.00 0.00 177.20 176.37 3he1 h LYS 76 N 0.00 0.77 0.00 0.11 3.64 -1.80 -1.71 116.57 117.57 3he1 h LYS 76 Ca 0.00 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 3he1 h LYS 76 Cb 0.00 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.65 3he1 h LYS 76 CO 0.00 0.51 0.00 0.00 -2.27 0.00 0.00 179.45 177.69 3he1 h ALA 77 N 1.60 1.00 0.35 5.00 0.00 -1.90 -3.37 119.26 121.94 3he1 h ALA 77 Ca 0.31 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 3he1 h ALA 77 Cb 0.21 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 3he1 h ALA 77 CO -0.10 0.00 -0.43 0.77 0.00 0.00 0.00 179.25 179.49 3he1 h SER 78 N 0.00 -1.20 -0.60 0.00 0.02 -1.67 0.26 113.55 110.36 3he1 h SER 78 Ca 0.00 0.10 0.13 0.00 -0.84 0.00 0.00 61.79 61.18 3he1 h SER 78 Cb 0.51 0.41 -0.03 0.00 0.14 0.00 0.00 62.40 63.42 3he1 h SER 78 CO 0.00 -0.54 0.41 -0.65 -1.14 0.00 0.00 176.83 174.91 3he1 h PRO 79 N -0.80 0.26 -0.15 3.45 0.11 -1.78 -0.88 132.00 132.21 3he1 h PRO 79 Ca -0.04 -0.02 -0.18 0.00 0.11 0.00 0.00 66.00 65.87 3he1 h PRO 79 Cb 0.71 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 31.76 3he1 h PRO 79 CO -0.09 0.17 -0.66 -0.07 -0.21 0.00 0.00 178.00 177.14 3he1 h LEU 80 N 0.27 0.67 -0.38 2.35 3.38 -1.40 0.12 115.31 120.32 3he1 h LEU 80 Ca 0.28 -0.40 -0.03 0.00 0.09 0.00 0.00 57.88 57.83 3he1 h LEU 80 Cb 0.75 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.29 3he1 h LEU 80 CO -0.06 1.15 0.14 -0.07 0.09 0.00 0.00 178.44 179.69 3he1 h LEU 81 N 0.42 0.54 -1.22 1.67 3.38 0.29 0.18 115.31 120.57 3he1 h LEU 81 Ca -0.02 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.69 3he1 h LEU 81 Cb 1.24 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 3he1 h LEU 81 CO 0.12 0.57 -0.39 -0.07 0.09 0.00 0.00 178.44 178.77 3he1 h LEU 82 N 0.47 0.00 -0.19 1.67 3.38 -0.95 -0.09 115.31 119.60 3he1 h LEU 82 Ca 0.13 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.98 3he1 h LEU 82 Cb 0.21 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 3he1 h LEU 82 CO -0.01 0.39 -0.32 0.00 0.09 0.00 0.00 178.44 178.59 3he1 h ALA 83 N 1.61 0.29 -0.33 1.53 0.00 -0.82 -2.09 119.26 119.45 3he1 h ALA 83 Ca -0.00 -0.42 0.02 0.00 0.00 0.00 0.00 54.91 54.51 3he1 h ALA 83 Cb 0.69 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 3he1 h ALA 83 CO 0.05 0.33 0.22 0.00 0.00 0.00 0.00 179.25 179.85 3he1 h ALA 84 N 0.60 1.83 0.09 0.00 0.00 -0.07 -0.20 119.26 121.52 3he1 h ALA 84 Ca 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3he1 h ALA 84 Cb 0.91 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.59 3he1 h ALA 84 CO 0.07 0.14 -0.04 1.25 0.00 0.00 0.00 179.25 180.66 3he1 h LEU 85 N 0.39 -0.11 -0.36 0.00 6.46 -0.97 -2.04 115.31 118.69 3he1 h LEU 85 Ca 0.13 -0.46 0.00 0.00 -0.12 0.00 0.00 57.88 57.43 3he1 h LEU 85 Cb 0.04 0.03 0.00 0.00 -0.73 0.00 0.00 40.66 40.00 3he1 h LEU 85 CO -0.03 0.45 0.00 0.71 -0.62 0.00 0.00 178.44 178.96 3he1 h THR 86 N -0.72 0.00 0.00 1.05 1.35 -1.14 -2.79 112.91 110.65 3he1 h THR 86 Ca -0.01 -0.38 -0.24 0.00 -0.55 0.00 0.00 66.41 65.23 3he1 h THR 86 Cb 0.56 1.26 -0.04 0.00 -1.73 0.00 0.00 68.15 68.20 3he1 h THR 86 CO 0.02 0.00 -1.65 -1.54 -0.25 0.00 0.00 175.52 172.10 3he1 n SER 87 N -2.30 0.77 0.00 5.36 3.41 -0.11 -4.98 113.62 115.77 3he1 n SER 87 Ca 0.04 0.35 0.00 0.00 -0.26 0.00 0.00 58.87 59.00 3he1 n SER 87 Cb 0.34 0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.47 3he1 n SER 87 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3he1 n GLY 88 N 1.49 0.55 3.71 5.00 0.00 -0.83 -5.01 105.19 110.11 3he1 n GLY 88 Ca -0.15 -0.83 -0.43 0.00 0.00 0.00 0.00 46.02 44.61 3he1 n GLY 88 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3he1 n GLU 89 N -2.51 2.50 -2.48 1.61 2.13 -0.85 -4.93 120.64 116.11 3he1 n GLU 89 Ca 0.00 0.89 -0.42 0.00 0.66 0.00 0.00 57.16 58.29 3he1 n GLU 89 Cb 0.06 -2.66 -0.03 0.00 0.27 0.00 0.00 31.44 29.08 3he1 n GLU 89 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 3he1 s ARG 90 N 0.10 4.39 -0.56 5.31 3.52 -1.26 -4.65 118.95 125.80 3he1 s ARG 90 Ca 0.69 1.67 -0.22 0.00 -0.13 0.00 0.00 55.73 57.75 3he1 s ARG 90 Cb -0.56 -3.49 0.06 0.00 -1.56 0.00 0.00 34.95 29.40 3he1 s ARG 90 CO 0.43 -0.35 0.83 -0.51 -0.81 0.00 0.00 175.30 174.89 3he1 s LEU 91 N 1.77 4.53 0.21 -0.88 1.43 0.11 -1.82 118.68 124.02 3he1 s LEU 91 Ca 0.56 -0.75 -0.13 0.00 -1.03 0.00 0.00 54.13 52.78 3he1 s LEU 91 Cb -0.26 -2.58 0.24 0.00 0.03 0.00 0.00 46.19 43.62 3he1 s LEU 91 CO 0.24 -1.16 1.64 0.74 0.23 0.00 0.00 176.35 178.04 3he1 h THR 92 N 5.95 0.42 -3.62 5.49 2.02 -1.53 0.32 112.91 121.97 3he1 h THR 92 Ca -0.27 -0.01 -0.28 0.00 0.77 0.00 0.00 66.41 66.61 3he1 h THR 92 Cb 1.08 0.39 -0.31 0.00 -1.74 0.00 0.00 68.15 67.57 3he1 h THR 92 CO 1.07 0.00 -0.73 -0.75 0.37 0.00 0.00 175.52 175.49 3he1 s LYS 93 N -6.21 0.07 -0.16 6.66 2.20 -1.04 -2.16 119.74 119.10 3he1 s LYS 93 Ca -0.14 0.07 0.00 0.00 -0.36 0.00 0.00 55.97 55.54 3he1 s LYS 93 Cb 0.19 -0.21 0.03 0.00 -1.51 0.00 0.00 37.83 36.32 3he1 s LYS 93 CO 0.73 -0.08 -0.13 0.08 -0.36 0.00 0.00 175.35 175.60 3he1 s VAL 94 N 0.58 1.55 -0.13 4.02 1.01 -0.66 -1.38 120.40 125.39 3he1 s VAL 94 Ca -0.05 -0.71 0.01 0.00 0.00 0.00 0.00 61.98 61.23 3he1 s VAL 94 Cb -0.08 -1.51 0.02 0.00 0.00 0.00 0.00 36.38 34.81 3he1 s VAL 94 CO -0.01 0.37 -0.14 -0.70 0.00 0.00 0.00 175.10 174.61 3he1 s GLU 95 N 1.48 2.22 -0.26 2.72 2.12 0.95 -1.02 118.70 126.91 3he1 s GLU 95 Ca 0.03 -0.54 -0.05 0.00 0.36 0.00 0.00 54.97 54.77 3he1 s GLU 95 Cb -0.14 -1.98 0.00 0.00 0.26 0.00 0.00 34.13 32.27 3he1 s GLU 95 CO -0.10 -0.16 0.03 0.42 -0.54 0.00 0.00 175.26 174.91 3he1 s ILE 96 N 1.28 3.69 -0.29 -3.70 1.01 -0.25 -0.59 121.20 122.35 3he1 s ILE 96 Ca -0.00 -0.63 -0.11 0.00 0.00 0.00 0.00 60.65 59.91 3he1 s ILE 96 Cb -0.14 -2.83 -0.03 0.00 0.01 0.00 0.00 42.46 39.47 3he1 s ILE 96 CO -0.07 0.21 0.18 -1.10 0.00 0.00 0.00 174.94 174.16 3he1 s GLN 97 N 1.48 3.72 -0.15 2.79 -0.21 0.06 -1.48 119.66 125.87 3he1 s GLN 97 Ca 0.03 -0.47 -0.15 0.00 0.02 0.00 0.00 55.36 54.80 3he1 s GLN 97 Cb -0.16 -3.62 -0.05 0.00 1.00 0.00 0.00 33.01 30.18 3he1 s GLN 97 CO 0.00 -0.27 0.33 -1.58 -2.12 0.00 0.00 175.29 171.65 3he1 s TRP 98 N 1.71 3.47 0.23 0.91 0.52 -0.06 -1.79 118.94 123.94 3he1 s TRP 98 Ca 0.06 0.65 0.07 0.00 0.02 0.00 0.00 56.10 56.91 3he1 s TRP 98 Cb -0.16 -2.39 -0.04 0.00 -1.15 0.00 0.00 33.47 29.73 3he1 s TRP 98 CO 0.09 0.22 0.12 0.71 0.02 0.00 0.00 176.95 178.11 3he1 s TYR 99 N 0.53 2.99 0.23 -1.98 2.02 0.16 -1.56 117.35 119.75 3he1 s TYR 99 Ca 0.18 -0.12 -0.18 0.00 -0.37 0.00 0.00 57.07 56.58 3he1 s TYR 99 Cb -0.13 -1.37 0.02 0.00 -0.40 0.00 0.00 41.96 40.08 3he1 s TYR 99 CO 0.05 0.54 0.59 -0.98 -1.57 0.00 0.00 175.55 174.19 3he1 s ARG 100 N -3.58 1.55 -0.27 -0.62 1.70 -0.86 -4.81 118.95 112.05 3he1 s ARG 100 Ca 0.32 -0.94 -0.27 0.00 -0.47 0.00 0.00 55.73 54.36 3he1 s ARG 100 Cb -0.08 0.55 0.01 0.00 -0.57 0.00 0.00 34.95 34.86 3he1 s ARG 100 CO 0.23 -0.68 0.96 0.99 -1.08 0.00 0.00 175.30 175.72 3he1 s THR 101 N -3.90 4.69 1.06 4.99 2.01 -1.26 -0.77 115.64 122.46 3he1 s THR 101 Ca 0.11 1.70 -0.12 0.00 0.31 0.00 0.00 61.69 63.69 3he1 s THR 101 Cb -0.03 -4.27 0.23 0.00 0.01 0.00 0.00 72.50 68.44 3he1 s THR 101 CO 0.02 -0.25 1.08 -0.94 -0.69 0.00 0.00 174.62 173.83 3he1 s SER 102 N 1.43 1.74 0.54 3.53 1.04 0.27 -4.83 113.70 117.43 3he1 s SER 102 Ca 0.40 1.80 0.29 0.00 0.48 0.00 0.00 55.95 58.92 3he1 s SER 102 Cb -0.14 -2.42 1.57 0.00 0.10 0.00 0.00 66.02 65.13 3he1 s SER 102 CO 0.10 -3.77 2.12 0.00 0.98 0.00 0.00 173.24 172.66 3he1 h ALA 103 N -2.33 1.29 -0.01 5.32 0.00 -1.96 -1.17 119.26 120.40 3he1 h ALA 103 Ca -0.54 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.29 3he1 h ALA 103 Cb 1.31 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.08 3he1 h ALA 103 CO 0.47 0.11 -0.10 0.00 0.00 0.00 0.00 179.25 179.73 3he1 n ALA 104 N -2.26 2.77 0.00 0.00 0.00 -1.26 -4.95 120.51 114.81 3he1 n ALA 104 Ca -0.02 -0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.04 3he1 n ALA 104 Cb 0.21 -1.22 0.00 0.00 0.00 0.00 0.00 19.45 18.44 3he1 n ALA 104 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3he1 n GLY 105 N 1.23 1.02 3.44 0.00 0.00 -0.44 -5.10 105.19 105.34 3he1 n GLY 105 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 3he1 n GLY 105 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3he1 s THR 106 N -2.00 2.69 0.07 2.61 2.01 -1.26 -4.79 115.64 114.97 3he1 s THR 106 Ca 0.00 -1.24 -0.31 0.00 0.31 0.00 0.00 61.69 60.46 3he1 s THR 106 Cb 0.00 -2.13 -0.09 0.00 0.01 0.00 0.00 72.50 70.30 3he1 s THR 106 CO 0.00 0.33 1.71 -1.10 -0.69 0.00 0.00 174.62 174.87 3he1 s GLN 107 N -1.45 4.18 -0.00 4.92 -0.21 -1.26 0.96 119.66 126.79 3he1 s GLN 107 Ca 0.14 2.40 0.01 0.00 0.02 0.00 0.00 55.36 57.93 3he1 s GLN 107 Cb -0.10 -3.66 -0.00 0.00 1.00 0.00 0.00 33.01 30.25 3he1 s GLN 107 CO 0.05 -0.78 -0.04 -1.83 -2.12 0.00 0.00 175.29 170.57 3he1 s GLU 108 N 2.86 0.31 -0.37 2.91 -1.05 0.05 -4.89 118.70 118.52 3he1 s GLU 108 Ca 0.76 -0.14 -0.29 0.00 -0.15 0.00 0.00 54.97 55.15 3he1 s GLU 108 Cb -0.41 -0.29 -0.00 0.00 -0.44 0.00 0.00 34.13 32.99 3he1 s GLU 108 CO 0.34 0.08 1.53 -1.58 0.95 0.00 0.00 175.26 176.58 3he1 s HIS 109 N -0.11 2.22 -0.18 4.83 5.65 -1.26 -2.04 115.29 124.40 3he1 s HIS 109 Ca 0.01 0.66 0.04 0.00 0.25 0.00 0.00 55.06 56.02 3he1 s HIS 109 Cb -0.02 -4.22 -0.05 0.00 -1.18 0.00 0.00 32.58 27.11 3he1 s HIS 109 CO -0.00 -2.32 0.17 2.48 -0.65 0.00 0.00 174.74 174.42 3he1 n TYR 110 N 9.18 0.00 -3.77 3.88 0.18 -0.60 -4.69 117.16 121.34 3he1 n TYR 110 Ca 0.18 0.00 -0.13 0.00 1.88 0.00 0.00 57.90 59.83 3he1 n TYR 110 Cb 0.47 -0.01 -0.09 0.00 -0.38 0.00 0.00 39.34 39.34 3he1 n TYR 110 CO 0.00 0.00 0.00 -0.47 -2.08 0.00 0.00 176.86 174.31 3he1 s TYR 111 N -1.48 -0.16 -0.01 -3.48 5.04 -1.17 -0.55 117.35 115.54 3he1 s TYR 111 Ca 0.01 0.21 0.01 0.00 -2.44 0.00 0.00 57.07 54.86 3he1 s TYR 111 Cb 0.03 0.09 0.01 0.00 0.35 0.00 0.00 41.96 42.44 3he1 s TYR 111 CO 0.18 -0.39 -0.02 0.99 -1.34 0.00 0.00 175.55 174.96 3he1 s THR 112 N -1.44 0.24 -0.19 4.34 2.01 -0.28 -0.88 115.64 119.45 3he1 s THR 112 Ca -0.13 -0.07 0.00 0.00 0.31 0.00 0.00 61.69 61.81 3he1 s THR 112 Cb -0.05 -0.25 0.02 0.00 0.01 0.00 0.00 72.50 72.23 3he1 s THR 112 CO 0.03 0.10 -0.18 -0.89 -0.69 0.00 0.00 174.62 173.00 3he1 s THR 113 N 0.31 2.24 -0.16 -0.82 2.01 -0.55 -1.26 115.64 117.41 3he1 s THR 113 Ca -0.03 -0.88 0.02 0.00 0.31 0.00 0.00 61.69 61.11 3he1 s THR 113 Cb -0.06 -1.95 0.01 0.00 0.01 0.00 0.00 72.50 70.51 3he1 s THR 113 CO -0.01 0.52 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.55 3he1 s VAL 114 N 1.32 2.10 -0.21 3.82 1.01 -0.27 -1.09 120.40 127.08 3he1 s VAL 114 Ca 0.05 -0.95 -0.10 0.00 0.00 0.00 0.00 61.98 60.98 3he1 s VAL 114 Cb -0.13 -1.86 -0.05 0.00 0.00 0.00 0.00 36.38 34.34 3he1 s VAL 114 CO -0.12 0.54 0.13 -0.76 0.00 0.00 0.00 175.10 174.90 3he1 s LEU 115 N 1.04 4.16 -0.16 3.92 1.43 -0.19 -0.37 118.68 128.51 3he1 s LEU 115 Ca -0.01 0.19 -0.13 0.00 -1.03 0.00 0.00 54.13 53.15 3he1 s LEU 115 Cb -0.14 -2.09 -0.05 0.00 0.03 0.00 0.00 46.19 43.94 3he1 s LEU 115 CO -0.07 0.15 0.25 -1.61 0.23 0.00 0.00 176.35 175.30 3he1 s GLU 116 N 0.55 4.18 -1.01 1.70 2.02 0.15 -1.66 118.70 124.63 3he1 s GLU 116 Ca 0.08 0.02 -0.10 0.00 0.02 0.00 0.00 54.97 54.99 3he1 s GLU 116 Cb -0.12 -3.40 -0.03 0.00 0.10 0.00 0.00 34.13 30.68 3he1 s GLU 116 CO -0.00 0.30 0.82 -0.25 0.02 0.00 0.00 175.26 176.15 3he1 n ASP 117 N 3.40 -6.29 -4.87 -0.19 8.00 -0.92 -1.45 116.55 114.22 3he1 n ASP 117 Ca -0.13 -0.72 -0.30 0.00 0.71 0.00 0.00 54.79 54.34 3he1 n ASP 117 Cb 0.52 -4.35 -0.03 0.00 -0.02 0.00 0.00 41.12 37.23 3he1 n ASP 117 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3he1 s ALA 118 N -3.32 3.34 -0.05 2.24 0.00 0.06 -2.78 121.76 121.25 3he1 s ALA 118 Ca 0.35 -0.18 0.03 0.00 0.00 0.00 0.00 51.96 52.16 3he1 s ALA 118 Cb -0.09 -2.72 0.01 0.00 0.00 0.00 0.00 23.12 20.32 3he1 s ALA 118 CO 0.80 0.00 -0.14 0.42 0.00 0.00 0.00 175.76 176.84 3he1 s ILE 119 N -2.36 1.22 -0.16 0.00 -1.09 0.28 0.05 121.20 119.14 3he1 s ILE 119 Ca 0.52 -0.57 -0.28 0.00 -2.23 0.00 0.00 60.65 58.09 3he1 s ILE 119 Cb -0.10 -1.08 -0.01 0.00 -1.58 0.00 0.00 42.46 39.69 3he1 s ILE 119 CO 0.31 0.37 0.97 -0.63 -1.23 0.00 0.00 174.94 174.72 3he1 s ILE 120 N 0.35 4.78 -0.23 2.92 1.01 -1.26 -0.76 121.20 128.01 3he1 s ILE 120 Ca -0.09 1.93 0.02 0.00 0.00 0.00 0.00 60.65 62.51 3he1 s ILE 120 Cb -0.13 -4.26 0.05 0.00 0.01 0.00 0.00 42.46 38.12 3he1 s ILE 120 CO 0.03 -0.05 0.90 1.33 0.00 0.00 0.00 174.94 177.15 3he1 n VAL 121 N 4.85 0.69 -3.65 2.92 0.24 0.12 -4.73 118.33 118.78 3he1 n VAL 121 Ca 0.09 -0.84 -0.03 0.00 -2.04 0.00 0.00 64.34 61.51 3he1 n VAL 121 Cb 0.48 0.67 -0.07 0.00 -1.47 0.00 0.00 33.84 33.45 3he1 n VAL 121 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3he1 s ASP 122 N -0.75 -0.24 -0.05 -1.34 -1.08 -1.25 -4.97 116.67 107.00 3he1 s ASP 122 Ca 0.04 0.42 -0.01 0.00 -0.52 0.00 0.00 52.55 52.48 3he1 s ASP 122 Cb 0.02 0.72 0.03 0.00 -1.46 0.00 0.00 42.92 42.23 3he1 s ASP 122 CO 0.03 -0.07 0.02 -0.63 0.52 0.00 0.00 175.17 175.04 3he1 s ILE 123 N 0.57 0.19 -0.25 4.11 1.01 -1.26 -1.15 121.20 124.43 3he1 s ILE 123 Ca -0.00 0.19 -0.03 0.00 0.00 0.00 0.00 60.65 60.81 3he1 s ILE 123 Cb -0.04 -0.36 0.02 0.00 0.01 0.00 0.00 42.46 42.09 3he1 s ILE 123 CO -0.12 0.21 -0.04 -0.75 0.00 0.00 0.00 174.94 174.23 3he1 s LYS 124 N 1.72 2.98 -0.17 2.79 2.20 -0.61 -4.95 119.74 123.70 3he1 s LYS 124 Ca 0.00 -0.89 -0.09 0.00 -0.36 0.00 0.00 55.97 54.64 3he1 s LYS 124 Cb -0.13 -3.03 -0.05 0.00 -1.51 0.00 0.00 37.83 33.12 3he1 s LYS 124 CO -0.03 -0.36 0.13 -0.51 -0.36 0.00 0.00 175.35 174.21 3he1 s ASP 125 N 1.38 6.22 0.00 1.43 1.01 -1.26 -0.54 116.67 124.90 3he1 s ASP 125 Ca 0.02 0.29 0.00 0.00 0.71 0.00 0.00 52.55 53.57 3he1 s ASP 125 Cb -0.16 -2.07 0.00 0.00 1.01 0.00 0.00 42.92 41.70 3he1 s ASP 125 CO -0.04 0.26 0.00 0.00 0.21 0.00 0.00 175.17 175.60 3he1 n TYR 126 N 3.01 0.00 -0.15 4.23 0.18 0.45 -4.99 117.16 119.90 3he1 n TYR 126 Ca -0.17 0.00 0.05 0.00 1.88 0.00 0.00 57.90 59.66 3he1 n TYR 126 Cb 0.53 0.00 0.10 0.00 -0.38 0.00 0.00 39.34 39.59 3he1 n TYR 126 CO 0.00 0.00 0.00 -2.37 -2.08 0.00 0.00 176.86 172.41 3he1 n THR 139 N -1.23 -0.18 -3.37 -3.48 5.66 -1.26 -0.37 114.28 110.05 3he1 n THR 139 Ca 0.00 0.93 -0.45 0.00 -3.05 0.00 0.00 64.05 61.49 3he1 n THR 139 Cb 0.00 -1.34 -0.06 0.00 -1.55 0.00 0.00 70.33 67.39 3he1 n THR 139 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 3he1 s HIS 140 N -5.33 3.33 0.31 1.09 0.09 -1.26 -5.05 115.29 108.46 3he1 s HIS 140 Ca -0.06 -1.49 0.08 0.00 -0.00 0.00 0.00 55.06 53.60 3he1 s HIS 140 Cb 0.12 -3.73 -0.04 0.00 -0.00 0.00 0.00 32.58 28.93 3he1 s HIS 140 CO 0.33 -1.01 0.12 -0.51 -0.00 0.00 0.00 174.74 173.67 3he1 s LEU 141 N 1.43 3.35 -0.24 0.89 1.43 0.50 -0.75 118.68 125.29 3he1 s LEU 141 Ca 0.05 -0.64 -0.09 0.00 -1.03 0.00 0.00 54.13 52.41 3he1 s LEU 141 Cb -0.28 -1.86 0.10 0.00 0.03 0.00 0.00 46.19 44.19 3he1 s LEU 141 CO 0.01 -0.18 0.52 -0.70 0.23 0.00 0.00 176.35 176.23 3he1 s GLU 142 N -3.81 0.46 -0.13 1.70 2.12 0.18 -0.41 118.70 118.81 3he1 s GLU 142 Ca 0.36 1.16 -0.10 0.00 0.36 0.00 0.00 54.97 56.75 3he1 s GLU 142 Cb -0.05 0.44 -0.05 0.00 0.26 0.00 0.00 34.13 34.74 3he1 s GLU 142 CO 0.22 -0.21 0.20 -0.51 -0.54 0.00 0.00 175.26 174.42 3he1 s ASP 143 N 2.44 6.41 -0.11 -1.70 1.01 0.30 -0.02 116.67 125.00 3he1 s ASP 143 Ca -0.05 0.49 0.03 0.00 0.71 0.00 0.00 52.55 53.73 3he1 s ASP 143 Cb -0.11 -2.12 0.01 0.00 1.01 0.00 0.00 42.92 41.71 3he1 s ASP 143 CO -0.16 0.29 -0.22 -0.69 0.21 0.00 0.00 175.17 174.61 3he1 s VAL 144 N -0.47 1.97 -0.16 -1.27 1.01 0.83 -1.58 120.40 120.72 3he1 s VAL 144 Ca 0.15 -0.95 -0.05 0.00 0.00 0.00 0.00 61.98 61.13 3he1 s VAL 144 Cb -0.13 -1.72 -0.03 0.00 0.00 0.00 0.00 36.38 34.50 3he1 s VAL 144 CO 0.04 0.54 0.02 -1.00 0.00 0.00 0.00 175.10 174.69 3he1 s HIS 145 N 0.59 3.16 -0.06 5.22 3.76 -0.30 -1.01 115.29 126.64 3he1 s HIS 145 Ca -0.13 -0.04 0.06 0.00 -0.15 0.00 0.00 55.06 54.79 3he1 s HIS 145 Cb -0.17 -2.00 -0.01 0.00 1.11 0.00 0.00 32.58 31.52 3he1 s HIS 145 CO 0.04 0.13 -0.25 -0.06 -0.85 0.00 0.00 174.74 173.75 3he1 s PHE 146 N 0.19 2.42 0.45 1.40 0.08 -0.27 -0.70 117.98 121.55 3he1 s PHE 146 Ca 0.02 -0.77 0.08 0.00 0.12 0.00 0.00 56.93 56.38 3he1 s PHE 146 Cb -0.13 -1.60 0.01 0.00 -0.57 0.00 0.00 43.02 40.73 3he1 s PHE 146 CO 0.01 -0.25 0.49 0.95 -0.10 0.00 0.00 175.22 176.32 3he1 s THR 147 N -0.07 2.62 0.38 0.64 -4.23 0.06 -0.81 115.64 114.23 3he1 s THR 147 Ca -0.06 -1.21 -0.16 0.00 -1.18 0.00 0.00 61.69 59.08 3he1 s THR 147 Cb -0.14 -2.83 0.06 0.00 1.34 0.00 0.00 72.50 70.93 3he1 s THR 147 CO 0.04 0.00 0.81 -0.72 -0.54 0.00 0.00 174.62 174.21 3he1 s TYR 148 N -2.48 0.13 -0.25 3.99 -0.85 -1.26 0.10 117.35 116.73 3he1 s TYR 148 Ca 0.51 -0.81 0.01 0.00 -0.52 0.00 0.00 57.07 56.26 3he1 s TYR 148 Cb -0.05 0.84 -0.16 0.00 0.38 0.00 0.00 41.96 42.97 3he1 s TYR 148 CO 0.30 -1.56 -0.23 -2.13 -1.52 0.00 0.00 175.55 170.42 3he1 n ARG 149 N -0.54 0.61 -3.83 -3.49 0.63 -0.53 -4.64 116.66 104.87 3he1 n ARG 149 Ca -0.08 0.15 -0.12 0.00 -0.92 0.00 0.00 57.85 56.87 3he1 n ARG 149 Cb 0.60 -1.49 -0.13 0.00 0.45 0.00 0.00 32.46 31.89 3he1 n ARG 149 CO 0.00 0.00 0.00 0.21 -2.51 0.00 0.00 177.63 175.33 3he1 s LYS 150 N -2.49 0.10 0.01 -0.14 2.20 -1.11 -0.64 119.74 117.66 3he1 s LYS 150 Ca -0.33 0.15 0.08 0.00 -0.36 0.00 0.00 55.97 55.51 3he1 s LYS 150 Cb 0.09 0.02 -0.03 0.00 -1.51 0.00 0.00 37.83 36.40 3he1 s LYS 150 CO 0.56 -0.03 -0.24 -1.50 -0.36 0.00 0.00 175.35 173.78 3he1 s ILE 151 N 0.20 2.32 -0.00 5.43 2.07 -0.83 0.34 121.20 130.73 3he1 s ILE 151 Ca -0.01 -1.17 0.06 0.00 -1.41 0.00 0.00 60.65 58.11 3he1 s ILE 151 Cb -0.02 -1.88 -0.02 0.00 0.13 0.00 0.00 42.46 40.67 3he1 s ILE 151 CO -0.01 0.47 -0.19 -0.89 -1.91 0.00 0.00 174.94 172.41 3he1 s THR 152 N -0.74 1.54 -0.09 4.00 2.01 0.50 -1.34 115.64 121.51 3he1 s THR 152 Ca 0.11 -0.89 0.04 0.00 0.31 0.00 0.00 61.69 61.26 3he1 s THR 152 Cb -0.10 -1.30 0.00 0.00 0.01 0.00 0.00 72.50 71.11 3he1 s THR 152 CO 0.01 0.38 -0.23 0.26 -0.69 0.00 0.00 174.62 174.36 3he1 s TRP 153 N -0.52 2.42 -0.03 4.92 0.51 -0.12 -1.12 118.94 125.00 3he1 s TRP 153 Ca 0.07 -0.96 0.01 0.00 -2.12 0.00 0.00 56.10 53.10 3he1 s TRP 153 Cb -0.08 -1.62 0.02 0.00 -0.81 0.00 0.00 33.47 30.98 3he1 s TRP 153 CO -0.00 -0.38 -0.01 0.99 -0.51 0.00 0.00 176.95 177.03 3he1 s THR 154 N 0.33 0.26 -0.50 2.01 2.01 -0.38 -1.61 115.64 117.75 3he1 s THR 154 Ca -0.17 0.01 -0.20 0.00 0.31 0.00 0.00 61.69 61.65 3he1 s THR 154 Cb -0.17 -0.32 0.05 0.00 0.01 0.00 0.00 72.50 72.06 3he1 s THR 154 CO 0.08 0.15 0.64 -2.28 -0.69 0.00 0.00 174.62 172.52 3he1 s HIS 155 N 0.85 3.04 0.39 4.92 2.46 -0.01 -1.13 115.29 125.82 3he1 s HIS 155 Ca -0.09 -0.43 0.11 0.00 0.47 0.00 0.00 55.06 55.12 3he1 s HIS 155 Cb -0.12 -3.53 0.81 0.00 -0.13 0.00 0.00 32.58 29.61 3he1 s HIS 155 CO -0.01 -1.02 1.91 0.93 -2.47 0.00 0.00 174.74 174.08 3he1 h GLU 156 N 8.99 0.14 0.05 2.88 4.39 -1.12 -0.45 114.58 129.47 3he1 h GLU 156 Ca -0.27 -0.04 -0.32 0.00 0.34 0.00 0.00 59.36 59.07 3he1 h GLU 156 Cb 1.09 -0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 29.69 3he1 h GLU 156 CO 0.96 0.34 -1.80 0.28 -1.16 0.00 0.00 179.01 177.63 3he1 h VAL 157 N 0.13 0.79 -0.01 3.13 2.07 -1.84 -3.37 116.25 117.15 3he1 h VAL 157 Ca 0.02 -2.58 0.00 0.00 0.82 0.00 0.00 66.70 64.96 3he1 h VAL 157 Cb 0.43 2.48 0.00 0.00 -1.52 0.00 0.00 31.29 32.68 3he1 h VAL 157 CO 0.03 0.67 -0.65 -1.20 0.02 0.00 0.00 177.57 176.44 3he1 n SER 158 N -3.24 1.40 -2.60 0.57 7.64 -1.20 -5.00 113.62 111.20 3he1 n SER 158 Ca -0.22 -1.14 -0.16 0.00 1.01 0.00 0.00 58.87 58.36 3he1 n SER 158 Cb 1.05 0.61 0.05 0.00 -1.01 0.00 0.00 64.21 64.92 3he1 n SER 158 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3he1 n GLY 159 N 1.45 -0.06 3.58 0.23 0.00 -0.18 -5.04 105.19 105.16 3he1 n GLY 159 Ca 0.07 -0.05 -0.28 0.00 0.00 0.00 0.00 46.02 45.77 3he1 n GLY 159 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3he1 s THR 160 N -3.22 3.27 0.15 2.61 -4.23 -1.20 -4.98 115.64 108.04 3he1 s THR 160 Ca 0.36 -1.51 -0.20 0.00 -1.18 0.00 0.00 61.69 59.16 3he1 s THR 160 Cb -0.16 -2.59 0.05 0.00 1.34 0.00 0.00 72.50 71.15 3he1 s THR 160 CO 0.49 -0.03 0.52 -0.55 -0.54 0.00 0.00 174.62 174.51 3he1 s SER 161 N -2.61 -0.43 0.31 3.99 0.15 -1.26 -0.83 113.70 113.01 3he1 s SER 161 Ca 0.24 -0.15 -0.20 0.00 0.70 0.00 0.00 55.95 56.54 3he1 s SER 161 Cb -0.10 0.55 0.03 0.00 -1.71 0.00 0.00 66.02 64.79 3he1 s SER 161 CO 0.15 -0.93 0.74 -0.83 1.20 0.00 0.00 173.24 173.56 3he1 s GLY 162 N -2.78 0.02 -0.03 9.45 0.00 -0.63 -5.01 107.32 108.34 3he1 s GLY 162 Ca 0.02 -0.42 -0.30 0.00 0.00 0.00 0.00 44.72 44.02 3he1 s GLY 162 CO -0.12 -0.14 1.06 -1.35 0.00 0.00 0.00 173.10 172.54 3he1 s SER 163 N -2.96 -0.22 -0.21 1.64 1.04 -1.26 -0.95 113.70 110.78 3he1 s SER 163 Ca 0.12 -0.10 -0.19 0.00 0.48 0.00 0.00 55.95 56.26 3he1 s SER 163 Cb -0.06 0.30 0.06 0.00 0.10 0.00 0.00 66.02 66.42 3he1 s SER 163 CO 0.08 -0.52 0.57 -0.62 0.98 0.00 0.00 173.24 173.73 3he1 s ASP 164 N -2.57 -0.61 0.40 7.02 2.15 -0.45 -5.01 116.67 117.61 3he1 s ASP 164 Ca 0.09 1.15 -0.26 0.00 0.43 0.00 0.00 52.55 53.96 3he1 s ASP 164 Cb -0.00 1.15 -0.08 0.00 -0.30 0.00 0.00 42.92 43.68 3he1 s ASP 164 CO -0.05 -0.20 1.23 -1.81 -0.17 0.00 0.00 175.17 174.18 3he1 s ASP 165 N 0.44 6.42 0.30 -0.34 1.01 -1.26 -1.97 116.67 121.26 3he1 s ASP 165 Ca -0.01 2.49 -0.29 0.00 0.71 0.00 0.00 52.55 55.45 3he1 s ASP 165 Cb -0.04 -2.63 -0.11 0.00 1.01 0.00 0.00 42.92 41.15 3he1 s ASP 165 CO -0.01 -0.76 1.49 0.86 0.21 0.00 0.00 175.17 176.95 3he1 s TRP 166 N -1.33 2.84 0.00 4.23 -0.11 0.19 -4.94 118.94 119.82 3he1 s TRP 166 Ca 0.57 1.02 0.00 0.00 1.22 0.00 0.00 56.10 58.91 3he1 s TRP 166 Cb -0.34 -3.93 0.00 0.00 -1.50 0.00 0.00 33.47 27.70 3he1 s TRP 166 CO 0.44 -2.95 0.00 -2.13 -4.62 0.00 0.00 176.95 167.69