#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ssn n SER 2 N 0.00 7.63 -3.35 -3.46 7.64 -1.26 -4.63 113.62 116.19 1ssn n SER 2 Ca 0.00 -3.09 -0.15 0.00 1.01 0.00 0.00 58.87 56.65 1ssn n SER 2 Cb 0.00 -1.35 0.03 0.00 -1.01 0.00 0.00 64.21 61.88 1ssn n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1ssn n SER 3 N 1.70 -6.55 -4.75 6.43 2.88 -1.26 -4.85 113.62 107.21 1ssn n SER 3 Ca 0.60 -0.58 -0.41 0.00 -1.33 0.00 0.00 58.87 57.14 1ssn n SER 3 Cb 0.34 -4.39 -0.01 0.00 -0.75 0.00 0.00 64.21 59.40 1ssn n SER 3 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 1ssn s PHE 4 N -3.22 2.75 -0.30 0.66 2.19 -1.26 -4.94 117.98 113.86 1ssn s PHE 4 Ca 0.24 0.81 0.01 0.00 0.33 0.00 0.00 56.93 58.32 1ssn s PHE 4 Cb -0.06 -4.06 0.19 0.00 -1.31 0.00 0.00 43.02 37.79 1ssn s PHE 4 CO 0.79 -3.53 0.74 0.34 1.83 0.00 0.00 175.22 175.40 1ssn s ASP 5 N 0.45 -1.23 -0.25 6.13 2.15 -1.26 -4.45 116.67 118.21 1ssn s ASP 5 Ca 0.62 0.07 0.11 0.00 0.43 0.00 0.00 52.55 53.79 1ssn s ASP 5 Cb -0.48 1.75 0.33 0.00 -0.30 0.00 0.00 42.92 44.23 1ssn s ASP 5 CO 0.49 -0.22 1.39 2.29 -0.17 0.00 0.00 175.17 178.95 1ssn n LYS 6 N 5.21 1.08 -0.27 4.34 2.85 -1.26 -5.14 118.16 124.97 1ssn n LYS 6 Ca 0.07 -1.37 0.03 0.00 -1.05 0.00 0.00 58.31 55.99 1ssn n LYS 6 Cb 0.56 0.27 -0.02 0.00 -0.65 0.00 0.00 35.03 35.19 1ssn n LYS 6 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1ssn n GLY 7 N -1.11 -2.77 3.55 2.58 0.00 -1.26 -4.73 105.19 101.45 1ssn n GLY 7 Ca -0.17 -1.37 -0.38 0.00 0.00 0.00 0.00 46.02 44.09 1ssn n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ssn s LYS 8 N -3.25 2.95 -1.26 1.61 -2.85 -1.26 -4.90 119.74 110.78 1ssn s LYS 8 Ca 0.00 -0.08 -0.15 0.00 -1.00 0.00 0.00 55.97 54.74 1ssn s LYS 8 Cb 0.00 -4.57 0.13 0.00 -2.06 0.00 0.00 37.83 31.33 1ssn s LYS 8 CO 0.00 -2.56 1.60 0.98 0.10 0.00 0.00 175.35 175.47 1ssn n TYR 9 N 11.23 4.71 -2.81 1.78 9.36 -1.26 -4.87 117.16 135.30 1ssn n TYR 9 Ca 0.19 -3.13 0.00 0.00 3.32 0.00 0.00 57.90 58.28 1ssn n TYR 9 Cb 0.50 -2.35 0.00 0.00 -0.63 0.00 0.00 39.34 36.86 1ssn n TYR 9 CO 0.00 0.00 0.00 0.36 0.22 0.00 0.00 176.86 177.44 1ssn n LYS 10 N 6.54 0.43 -3.31 2.98 2.85 -1.26 -3.26 118.16 123.12 1ssn n LYS 10 Ca 0.42 0.00 -0.17 0.00 -1.05 0.00 0.00 58.31 57.51 1ssn n LYS 10 Cb 0.43 0.00 0.08 0.00 -0.65 0.00 0.00 35.03 34.89 1ssn n LYS 10 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 1ssn n LYS 11 N 0.00 -6.14 -0.11 -1.58 4.81 -1.26 -4.96 118.16 108.92 1ssn n LYS 11 Ca 0.00 0.73 -0.17 0.00 -0.87 0.00 0.00 58.31 58.00 1ssn n LYS 11 Cb 0.00 -5.44 -0.09 0.00 0.02 0.00 0.00 35.03 29.52 1ssn n LYS 11 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1ssn n GLY 12 N -1.34 -0.31 2.35 3.14 0.00 -1.26 -4.68 105.19 103.10 1ssn n GLY 12 Ca -0.17 -0.13 -0.33 0.00 0.00 0.00 0.00 46.02 45.40 1ssn n GLY 12 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1ssn n ASP 13 N -3.36 7.52 -2.30 1.61 2.03 -1.26 -4.71 116.55 116.08 1ssn n ASP 13 Ca -0.39 -2.87 -0.16 0.00 0.52 0.00 0.00 54.79 51.90 1ssn n ASP 13 Cb 0.87 -1.41 -0.02 0.00 -0.72 0.00 0.00 41.12 39.84 1ssn n ASP 13 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1ssn n ASP 14 N 2.27 -4.61 -4.84 1.67 8.00 -1.26 -3.78 116.55 113.99 1ssn n ASP 14 Ca 0.62 0.15 -0.38 0.00 0.71 0.00 0.00 54.79 55.89 1ssn n ASP 14 Cb 0.41 -3.92 -0.06 0.00 -0.02 0.00 0.00 41.12 37.53 1ssn n ASP 14 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ssn s ALA 15 N -2.72 3.69 0.00 2.24 0.00 -1.25 -1.57 121.76 122.15 1ssn s ALA 15 Ca 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 51.74 1ssn s ALA 15 Cb 0.00 -2.39 0.00 0.00 0.00 0.00 0.00 23.12 20.73 1ssn s ALA 15 CO 0.00 0.49 0.00 -1.13 0.00 0.00 0.00 175.76 175.12 1ssn n SER 16 N 1.70 0.04 -4.17 0.00 3.41 -1.26 -4.83 113.62 108.51 1ssn n SER 16 Ca -0.13 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.38 1ssn n SER 16 Cb 0.52 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.37 1ssn n SER 16 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1ssn s TYR 17 N 1.30 0.92 -0.08 7.33 1.51 -1.26 -5.01 117.35 122.06 1ssn s TYR 17 Ca 0.00 -1.18 -0.06 0.00 -1.01 0.00 0.00 57.07 54.83 1ssn s TYR 17 Cb 0.00 -0.53 0.02 0.00 -0.11 0.00 0.00 41.96 41.35 1ssn s TYR 17 CO 0.00 -0.44 0.11 0.34 -1.11 0.00 0.00 175.55 174.45 1ssn n PHE 18 N -0.12 -3.12 -0.37 2.71 -0.00 -1.26 -4.95 117.46 110.36 1ssn n PHE 18 Ca -0.06 1.83 0.00 0.00 -0.00 0.00 0.00 57.45 59.22 1ssn n PHE 18 Cb 0.63 -3.18 0.00 0.00 -0.00 0.00 0.00 39.48 36.94 1ssn n PHE 18 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.76 174.85 1ssn n GLU 19 N 1.18 -1.01 -1.55 -4.13 4.07 -1.26 -4.69 120.64 113.24 1ssn n GLU 19 Ca -0.19 0.77 -0.28 0.00 -0.06 0.00 0.00 57.16 57.41 1ssn n GLU 19 Cb 0.29 -0.91 -0.06 0.00 -0.06 0.00 0.00 31.44 30.70 1ssn n GLU 19 CO 0.00 0.00 0.00 -2.30 -0.06 0.00 0.00 177.13 174.77 1ssn n PRO 20 N -1.33 0.75 -0.08 5.31 -0.02 -1.26 -4.76 135.00 133.60 1ssn n PRO 20 Ca 0.00 -0.30 -0.22 0.00 -2.02 0.00 0.00 63.50 60.95 1ssn n PRO 20 Cb 0.05 -3.29 -0.12 0.00 -0.02 0.00 0.00 33.50 30.12 1ssn n PRO 20 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1ssn n THR 21 N 8.14 1.61 0.00 3.45 -2.24 -1.26 -5.07 114.28 118.91 1ssn n THR 21 Ca 0.44 -0.43 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 1ssn n THR 21 Cb 0.45 -1.76 0.00 0.00 -2.10 0.00 0.00 70.33 66.92 1ssn n THR 21 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ssn n GLY 22 N 1.78 1.17 0.05 3.38 0.00 -0.61 -4.76 105.19 106.20 1ssn n GLY 22 Ca -0.40 -0.32 -0.00 0.00 0.00 0.00 0.00 46.02 45.30 1ssn n GLY 22 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ssn n PRO 23 N -0.09 0.60 -3.63 1.61 -0.04 -1.25 -3.88 135.00 128.32 1ssn n PRO 23 Ca 0.00 -0.03 -0.05 0.00 -0.04 0.00 0.00 63.50 63.38 1ssn n PRO 23 Cb 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 33.50 33.44 1ssn n PRO 23 CO 0.00 0.00 0.00 1.52 -0.04 0.00 0.00 175.50 176.98 1ssn s TYR 24 N 0.18 -0.20 -0.41 0.54 -0.85 -1.01 -4.56 117.35 111.04 1ssn s TYR 24 Ca 0.01 0.01 0.02 0.00 -0.52 0.00 0.00 57.07 56.58 1ssn s TYR 24 Cb -0.00 0.58 0.14 0.00 0.38 0.00 0.00 41.96 43.06 1ssn s TYR 24 CO 0.01 -0.59 0.25 -1.17 -1.52 0.00 0.00 175.55 172.52 1ssn s LEU 25 N -2.71 1.96 -0.08 -3.49 2.96 -0.50 -2.47 118.68 114.35 1ssn s LEU 25 Ca 0.09 -2.54 -0.30 0.00 -0.22 0.00 0.00 54.13 51.17 1ssn s LEU 25 Cb -0.00 -0.74 -0.02 0.00 0.50 0.00 0.00 46.19 45.92 1ssn s LEU 25 CO -0.03 -0.27 1.07 -0.32 -1.32 0.00 0.00 176.35 175.48 1ssn s MET 26 N 0.54 4.40 -0.38 1.98 -2.45 -0.31 -2.08 119.30 121.01 1ssn s MET 26 Ca 0.20 1.49 0.01 0.00 -1.25 0.00 0.00 55.69 56.13 1ssn s MET 26 Cb -0.20 -3.54 0.13 0.00 1.25 0.00 0.00 34.83 32.47 1ssn s MET 26 CO -0.02 -0.35 0.21 0.08 1.05 0.00 0.00 175.02 175.99 1ssn s VAL 27 N 2.03 0.64 0.07 10.11 1.01 -1.16 -1.91 120.40 131.20 1ssn s VAL 27 Ca 0.51 -1.95 -0.12 0.00 0.00 0.00 0.00 61.98 60.42 1ssn s VAL 27 Cb -0.21 -1.46 0.01 0.00 0.00 0.00 0.00 36.38 34.72 1ssn s VAL 27 CO 0.20 -0.92 0.27 0.20 0.00 0.00 0.00 175.10 174.85 1ssn s ASN 28 N 0.90 -0.04 0.14 3.32 -0.87 -1.25 -4.73 114.94 112.41 1ssn s ASN 28 Ca 0.17 -0.40 0.03 0.00 -1.57 0.00 0.00 52.86 51.10 1ssn s ASN 28 Cb -0.23 0.37 -0.04 0.00 -0.02 0.00 0.00 41.25 41.32 1ssn s ASN 28 CO -0.03 -0.70 -0.07 0.68 -2.57 0.00 0.00 177.10 174.42 1ssn s VAL 29 N -3.26 0.96 -0.91 1.60 -7.23 -1.26 -4.11 120.40 106.19 1ssn s VAL 29 Ca 0.00 -2.01 -0.20 0.00 -1.81 0.00 0.00 61.98 57.96 1ssn s VAL 29 Cb 0.02 -1.88 0.11 0.00 0.56 0.00 0.00 36.38 35.18 1ssn s VAL 29 CO -0.08 -0.71 1.16 -0.89 -0.31 0.00 0.00 175.10 174.27 1ssn s THR 30 N -3.46 4.56 -0.60 5.32 2.01 -0.95 -3.91 115.64 118.60 1ssn s THR 30 Ca 0.17 -1.31 -0.25 0.00 0.31 0.00 0.00 61.69 60.61 1ssn s THR 30 Cb 0.04 -4.81 0.04 0.00 0.01 0.00 0.00 72.50 67.78 1ssn s THR 30 CO 0.00 -1.57 1.06 -0.83 -0.69 0.00 0.00 174.62 172.59 1ssn s GLY 31 N 3.84 1.26 0.52 4.40 0.00 -1.25 -2.95 107.32 113.15 1ssn s GLY 31 Ca 0.33 -1.24 0.07 0.00 0.00 0.00 0.00 44.72 43.89 1ssn s GLY 31 CO -0.07 2.25 0.72 -1.34 0.00 0.00 0.00 173.10 174.66 1ssn s VAL 32 N 4.48 2.55 -0.04 1.40 -7.23 -1.20 -2.41 120.40 117.95 1ssn s VAL 32 Ca 0.33 -0.92 -0.20 0.00 -1.81 0.00 0.00 61.98 59.38 1ssn s VAL 32 Cb -0.11 -2.63 -0.14 0.00 0.56 0.00 0.00 36.38 34.05 1ssn s VAL 32 CO 0.19 0.00 0.87 0.44 -0.31 0.00 0.00 175.10 176.29 1ssn h ASP 33 N 0.28 -0.28 0.00 4.85 3.32 -1.69 -1.60 116.42 121.29 1ssn h ASP 33 Ca -0.36 -0.23 0.00 0.00 0.02 0.00 0.00 57.03 56.46 1ssn h ASP 33 Cb 1.28 0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.91 1ssn h ASP 33 CO 0.44 0.21 0.00 -1.54 -1.72 0.00 0.00 179.24 176.63 1ssn n SER 34 N -5.01 0.00 0.00 6.45 3.41 -1.26 -4.37 113.62 112.83 1ssn n SER 34 Ca -0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.53 1ssn n SER 34 Cb 0.25 0.23 0.00 0.00 -0.26 0.00 0.00 64.21 64.43 1ssn n SER 34 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1ssn n LYS 35 N -2.34 0.00 -2.70 4.33 5.02 -1.26 -4.91 118.16 116.29 1ssn n LYS 35 Ca 0.00 0.24 -0.07 0.00 -2.02 0.00 0.00 58.31 56.46 1ssn n LYS 35 Cb 0.00 -0.70 0.11 0.00 -0.02 0.00 0.00 35.03 34.42 1ssn n LYS 35 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ssn n GLY 36 N 2.08 1.30 2.99 0.72 0.00 -1.26 -5.03 105.19 105.99 1ssn n GLY 36 Ca 0.00 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.50 1ssn n GLY 36 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1ssn n ASN 37 N -0.49 3.57 -4.77 1.61 3.02 -1.26 -5.03 115.26 111.91 1ssn n ASN 37 Ca -0.01 -3.18 -0.41 0.00 -0.03 0.00 0.00 54.58 50.94 1ssn n ASN 37 Cb 0.84 -0.89 -0.01 0.00 -0.61 0.00 0.00 39.78 39.11 1ssn n ASN 37 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1ssn s GLU 38 N -1.45 4.15 -0.03 3.52 2.12 -1.26 -2.44 118.70 123.30 1ssn s GLU 38 Ca 0.26 2.52 0.06 0.00 0.36 0.00 0.00 54.97 58.17 1ssn s GLU 38 Cb -0.05 -3.00 -0.09 0.00 0.26 0.00 0.00 34.13 31.25 1ssn s GLU 38 CO -0.15 -0.51 0.09 1.28 -0.54 0.00 0.00 175.26 175.42 1ssn n LEU 39 N 0.94 0.00 -3.85 2.70 4.32 -1.01 -4.96 117.00 115.14 1ssn n LEU 39 Ca 0.03 0.00 -0.12 0.00 -0.02 0.00 0.00 56.01 55.90 1ssn n LEU 39 Cb 0.39 0.07 -0.11 0.00 -1.62 0.00 0.00 43.42 42.16 1ssn n LEU 39 CO 0.63 0.07 -0.18 -1.48 -1.22 0.00 0.00 177.39 175.21 1ssn s LEU 40 N -3.94 1.50 0.47 2.23 2.34 -1.25 -4.13 118.68 115.91 1ssn s LEU 40 Ca -0.03 -0.00 -0.16 0.00 0.06 0.00 0.00 54.13 54.00 1ssn s LEU 40 Cb 0.03 0.61 -0.08 0.00 -0.56 0.00 0.00 46.19 46.19 1ssn s LEU 40 CO 0.26 -0.24 0.93 -0.44 -1.06 0.00 0.00 176.35 175.80 1ssn s SER 41 N -0.81 6.66 -0.39 1.48 0.01 -1.26 -3.80 113.70 115.60 1ssn s SER 41 Ca -0.09 1.50 -0.04 0.00 1.31 0.00 0.00 55.95 58.63 1ssn s SER 41 Cb -0.05 -2.48 -0.02 0.00 0.21 0.00 0.00 66.02 63.69 1ssn s SER 41 CO 0.01 -0.50 2.97 -0.81 0.41 0.00 0.00 173.24 175.32 1ssn n PRO 42 N -1.33 2.39 -3.15 12.44 -0.04 -1.25 -4.56 135.00 139.50 1ssn n PRO 42 Ca 0.06 -2.06 0.05 0.00 -0.04 0.00 0.00 63.50 61.51 1ssn n PRO 42 Cb 0.54 -2.13 -0.01 0.00 -0.04 0.00 0.00 33.50 31.86 1ssn n PRO 42 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 1ssn s HIS 43 N -1.00 -0.60 0.00 0.54 -3.43 -1.26 -4.46 115.29 105.08 1ssn s HIS 43 Ca 0.61 0.45 0.00 0.00 -0.80 0.00 0.00 55.06 55.32 1ssn s HIS 43 Cb 0.36 0.14 0.00 0.00 -1.43 0.00 0.00 32.58 31.65 1ssn s HIS 43 CO -0.16 -0.34 0.15 2.48 -2.00 0.00 0.00 174.74 174.87 1ssn n TYR 44 N 5.27 0.00 -3.74 0.38 4.11 -1.26 -3.98 117.16 117.95 1ssn n TYR 44 Ca 0.03 0.00 -0.12 0.00 -0.00 0.00 0.00 57.90 57.81 1ssn n TYR 44 Cb 0.56 0.17 -0.11 0.00 -0.00 0.00 0.00 39.34 39.95 1ssn n TYR 44 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.86 176.94 1ssn s VAL 45 N 0.00 -0.02 0.22 -3.48 1.01 -1.20 -4.31 120.40 112.62 1ssn s VAL 45 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 61.98 62.04 1ssn s VAL 45 Cb 0.00 -0.48 -0.04 0.00 0.00 0.00 0.00 36.38 35.86 1ssn s VAL 45 CO 0.00 0.02 0.14 -1.83 0.00 0.00 0.00 175.10 173.44 1ssn s GLU 46 N 0.73 1.28 0.02 2.72 -1.05 -1.26 -2.96 118.70 118.18 1ssn s GLU 46 Ca -0.05 -1.69 -0.01 0.00 -0.15 0.00 0.00 54.97 53.07 1ssn s GLU 46 Cb -0.06 0.22 -0.02 0.00 -0.44 0.00 0.00 34.13 33.84 1ssn s GLU 46 CO -0.05 -0.41 -0.00 -0.06 0.95 0.00 0.00 175.26 175.69 1ssn s PHE 47 N -4.04 0.27 -0.61 4.83 0.08 -0.88 -4.93 117.98 112.69 1ssn s PHE 47 Ca 0.39 -0.56 -0.27 0.00 0.12 0.00 0.00 56.93 56.62 1ssn s PHE 47 Cb 0.07 -0.20 -0.01 0.00 -0.57 0.00 0.00 43.02 42.30 1ssn s PHE 47 CO 0.14 -0.24 1.78 -1.25 -0.10 0.00 0.00 175.22 175.55 1ssn s PRO 48 N -1.87 2.74 0.27 0.24 0.04 -1.26 -1.41 135.00 133.75 1ssn s PRO 48 Ca -0.12 0.55 -0.29 0.00 0.04 0.00 0.00 61.00 61.17 1ssn s PRO 48 Cb -0.07 -4.35 -0.10 0.00 0.04 0.00 0.00 34.50 30.03 1ssn s PRO 48 CO -0.02 -2.61 1.25 -1.50 0.04 0.00 0.00 177.00 174.16 1ssn s ILE 49 N 8.53 3.08 -0.01 0.56 -1.16 -1.26 -4.96 121.20 125.98 1ssn s ILE 49 Ca 0.64 1.02 0.01 0.00 -0.51 0.00 0.00 60.65 61.80 1ssn s ILE 49 Cb -0.12 -3.65 0.01 0.00 0.61 0.00 0.00 42.46 39.30 1ssn s ILE 49 CO 0.21 0.21 -0.01 -0.54 -2.81 0.00 0.00 174.94 172.00 1ssn s LYS 50 N -1.16 0.16 0.89 3.50 1.02 -1.26 -4.95 119.74 117.95 1ssn s LYS 50 Ca 0.50 -0.02 -0.12 0.00 0.02 0.00 0.00 55.97 56.35 1ssn s LYS 50 Cb -0.37 -0.22 0.13 0.00 -0.52 0.00 0.00 37.83 36.85 1ssn s LYS 50 CO 0.45 -0.01 1.13 -1.25 -0.92 0.00 0.00 175.35 174.75 1ssn s PRO 51 N 0.26 1.30 0.00 -1.68 0.04 -1.26 -4.41 135.00 129.25 1ssn s PRO 51 Ca -0.02 0.32 0.00 0.00 0.04 0.00 0.00 61.00 61.34 1ssn s PRO 51 Cb -0.04 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.64 1ssn s PRO 51 CO -0.01 -2.09 0.00 0.41 0.04 0.00 0.00 177.00 175.35 1ssn n GLY 52 N -2.26 1.80 3.76 0.56 0.00 -0.92 -5.01 105.19 103.13 1ssn n GLY 52 Ca 0.07 -0.12 -0.38 0.00 0.00 0.00 0.00 46.02 45.59 1ssn n GLY 52 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1ssn s THR 53 N -1.76 2.70 0.56 2.61 -1.32 -1.26 -4.65 115.64 112.51 1ssn s THR 53 Ca 0.00 0.52 -0.17 0.00 -1.21 0.00 0.00 61.69 60.83 1ssn s THR 53 Cb 0.00 -3.27 -0.05 0.00 -1.51 0.00 0.00 72.50 67.67 1ssn s THR 53 CO 0.00 -0.00 1.06 -0.89 -2.21 0.00 0.00 174.62 172.57 1ssn s THR 54 N -1.44 3.76 -0.16 5.08 2.01 -1.26 -1.53 115.64 122.11 1ssn s THR 54 Ca 0.66 0.93 -0.06 0.00 0.31 0.00 0.00 61.69 63.54 1ssn s THR 54 Cb -0.33 -3.40 0.07 0.00 0.01 0.00 0.00 72.50 68.85 1ssn s THR 54 CO 0.40 -0.40 0.33 -0.22 -0.69 0.00 0.00 174.62 174.04 1ssn s LEU 55 N -4.13 -0.37 0.20 4.42 1.98 -0.54 -4.87 118.68 115.36 1ssn s LEU 55 Ca 0.65 0.75 -0.22 0.00 -2.89 0.00 0.00 54.13 52.42 1ssn s LEU 55 Cb -0.17 0.98 0.07 0.00 0.66 0.00 0.00 46.19 47.73 1ssn s LEU 55 CO 0.31 -0.23 0.96 0.28 -1.89 0.00 0.00 176.35 175.78 1ssn s THR 56 N 2.37 0.00 0.12 3.68 -1.32 -1.26 -1.74 115.64 117.49 1ssn s THR 56 Ca -0.01 -0.70 -0.23 0.00 -1.21 0.00 0.00 61.69 59.54 1ssn s THR 56 Cb -0.12 -2.45 -0.05 0.00 -1.51 0.00 0.00 72.50 68.37 1ssn s THR 56 CO -0.10 0.00 1.67 0.50 -2.21 0.00 0.00 174.62 174.48 1ssn h LYS 57 N 2.00 -0.22 0.00 7.08 3.64 -1.68 -0.53 116.57 126.86 1ssn h LYS 57 Ca -0.26 0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.11 1ssn h LYS 57 Cb 1.23 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 33.10 1ssn h LYS 57 CO 0.31 -0.15 -0.09 1.05 -2.27 0.00 0.00 179.45 178.30 1ssn h GLU 58 N -0.23 0.00 0.07 1.90 -0.00 -1.92 -1.07 114.58 113.33 1ssn h GLU 58 Ca 0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 59.36 59.42 1ssn h GLU 58 Cb 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.07 1ssn h GLU 58 CO -0.18 0.09 -0.03 0.87 -0.00 0.00 0.00 179.01 179.75 1ssn h LYS 59 N 0.00 -0.09 -0.22 1.06 6.56 -1.81 -3.36 116.57 118.71 1ssn h LYS 59 Ca -0.00 0.01 -0.06 0.00 -1.06 0.00 0.00 60.65 59.53 1ssn h LYS 59 Cb 0.26 0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 31.92 1ssn h LYS 59 CO 0.01 0.44 -0.14 0.97 -2.06 0.00 0.00 179.45 178.67 1ssn h ILE 60 N -0.69 1.21 0.17 1.86 -0.00 -0.42 -3.09 117.51 116.56 1ssn h ILE 60 Ca -0.01 -0.94 0.01 0.00 -0.00 0.00 0.00 64.86 63.92 1ssn h ILE 60 Cb 0.57 1.20 -0.03 0.00 -0.00 0.00 0.00 36.82 38.56 1ssn h ILE 60 CO 0.02 0.30 -0.30 -0.33 -0.00 0.00 0.00 178.15 177.84 1ssn h GLU 61 N 0.34 -0.53 -0.02 2.19 5.08 -1.37 -1.83 114.58 118.45 1ssn h GLU 61 Ca 0.07 0.04 -0.07 0.00 -1.00 0.00 0.00 59.36 58.39 1ssn h GLU 61 Cb 0.46 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1ssn h GLU 61 CO 0.03 -0.35 -0.34 0.10 -1.00 0.00 0.00 179.01 177.44 1ssn h TYR 62 N -0.55 0.03 0.25 4.33 -0.00 -1.72 -2.99 116.97 116.32 1ssn h TYR 62 Ca 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 58.73 58.73 1ssn h TYR 62 Cb 0.55 -0.01 0.00 0.00 0.00 0.00 0.00 36.73 37.28 1ssn h TYR 62 CO -0.24 0.37 -0.12 -0.92 -0.00 0.00 0.00 178.16 177.25 1ssn h TYR 63 N 0.03 -0.31 -0.84 0.10 5.03 -1.34 -2.13 116.97 117.51 1ssn h TYR 63 Ca 0.00 -0.01 -0.01 0.00 2.58 0.00 0.00 58.73 61.29 1ssn h TYR 63 Cb 0.62 0.10 -0.04 0.00 1.55 0.00 0.00 36.73 38.96 1ssn h TYR 63 CO 0.00 -0.09 0.48 -0.39 -1.32 0.00 0.00 178.16 176.85 1ssn h VAL 64 N -0.49 1.24 -0.63 1.81 -1.51 -1.37 -2.22 116.25 113.08 1ssn h VAL 64 Ca -0.03 -0.55 0.01 0.00 -1.23 0.00 0.00 66.70 64.89 1ssn h VAL 64 Cb 0.36 0.08 -0.03 0.00 -2.13 0.00 0.00 31.29 29.57 1ssn h VAL 64 CO 0.06 0.26 0.41 -0.33 -1.23 0.00 0.00 177.57 176.74 1ssn h GLU 65 N 1.16 0.82 -0.07 5.19 5.08 -1.37 0.10 114.58 125.49 1ssn h GLU 65 Ca 0.30 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.58 1ssn h GLU 65 Cb -0.01 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.05 1ssn h GLU 65 CO -0.05 0.54 -0.08 -1.49 -1.00 0.00 0.00 179.01 176.92 1ssn h TRP 66 N 0.84 0.22 -0.53 4.33 -0.00 -0.81 -1.88 115.95 118.12 1ssn h TRP 66 Ca 0.23 -0.07 -0.02 0.00 -0.00 0.00 0.00 58.89 59.04 1ssn h TRP 66 Cb -0.09 -0.05 -0.02 0.00 -0.00 0.00 0.00 29.16 29.00 1ssn h TRP 66 CO -0.00 0.64 0.27 0.00 -0.00 0.00 0.00 178.44 179.36 1ssn h ALA 67 N 0.54 0.69 0.38 1.49 0.00 -1.16 -0.12 119.26 121.07 1ssn h ALA 67 Ca 0.01 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1ssn h ALA 67 Cb 0.61 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1ssn h ALA 67 CO 0.02 0.23 -0.46 -0.07 0.00 0.00 0.00 179.25 178.97 1ssn h LEU 68 N 0.71 -1.29 0.91 0.00 3.38 -1.05 -3.30 115.31 114.68 1ssn h LEU 68 Ca 0.19 0.12 -0.04 0.00 0.09 0.00 0.00 57.88 58.23 1ssn h LEU 68 Cb 0.09 0.44 0.01 0.00 0.09 0.00 0.00 40.66 41.29 1ssn h LEU 68 CO -0.03 -0.60 -0.44 -0.78 0.09 0.00 0.00 178.44 176.69 1ssn h ASP 69 N -0.87 -1.04 -0.95 -0.43 3.58 -1.17 -2.96 116.42 112.58 1ssn h ASP 69 Ca -0.03 0.03 0.21 0.00 0.42 0.00 0.00 57.03 57.66 1ssn h ASP 69 Cb 0.79 0.27 -0.18 0.00 1.72 0.00 0.00 39.33 41.93 1ssn h ASP 69 CO -0.11 -0.71 -0.14 0.00 -2.88 0.00 0.00 179.24 175.40 1ssn h ALA 70 N -1.26 0.80 0.19 -0.78 0.00 -1.11 -2.02 119.26 115.08 1ssn h ALA 70 Ca -0.13 0.35 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1ssn h ALA 70 Cb 0.94 0.66 0.00 0.00 0.00 0.00 0.00 17.79 19.40 1ssn h ALA 70 CO 0.21 -0.44 -0.09 1.15 0.00 0.00 0.00 179.25 180.07 1ssn h THR 71 N 0.01 0.00 -3.51 0.00 2.02 -1.66 -3.43 112.91 106.34 1ssn h THR 71 Ca 0.50 -0.45 -0.69 0.00 0.77 0.00 0.00 66.41 66.53 1ssn h THR 71 Cb 0.86 0.00 -0.35 0.00 -1.74 0.00 0.00 68.15 66.91 1ssn h THR 71 CO -0.94 0.00 -0.49 0.00 0.37 0.00 0.00 175.52 174.46 1ssn s ALA 72 N -3.36 3.31 -0.82 6.16 0.00 -0.81 -5.01 121.76 121.24 1ssn s ALA 72 Ca -0.04 -2.84 0.02 0.00 0.00 0.00 0.00 51.96 49.11 1ssn s ALA 72 Cb 0.00 -2.47 0.27 0.00 0.00 0.00 0.00 23.12 20.92 1ssn s ALA 72 CO 0.11 -1.92 1.02 2.48 0.00 0.00 0.00 175.76 177.46 1ssn n TYR 73 N 4.10 3.16 0.00 0.00 4.11 -0.93 -4.13 117.16 123.47 1ssn n TYR 73 Ca 0.02 -3.58 0.00 0.00 -0.00 0.00 0.00 57.90 54.34 1ssn n TYR 73 Cb 0.40 -0.84 0.00 0.00 -0.00 0.00 0.00 39.34 38.89 1ssn n TYR 73 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.86 178.49 1ssn n LYS 74 N 1.10 0.00 -2.90 -3.48 5.02 -1.26 -5.05 118.16 111.59 1ssn n LYS 74 Ca 0.28 0.00 -0.44 0.00 -2.02 0.00 0.00 58.31 56.13 1ssn n LYS 74 Cb 0.38 0.00 -0.01 0.00 -0.02 0.00 0.00 35.03 35.38 1ssn n LYS 74 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1ssn s GLU 75 N 2.32 3.93 0.16 1.97 1.03 -1.26 -4.94 118.70 121.90 1ssn s GLU 75 Ca 0.00 -2.25 -0.14 0.00 0.03 0.00 0.00 54.97 52.60 1ssn s GLU 75 Cb 0.00 -5.08 0.02 0.00 -0.80 0.00 0.00 34.13 28.27 1ssn s GLU 75 CO 0.00 -1.83 0.40 -0.59 -1.33 0.00 0.00 175.26 171.91 1ssn s PHE 76 N 2.24 -0.01 -0.30 4.83 -0.71 -1.26 -4.22 117.98 118.55 1ssn s PHE 76 Ca 0.41 -0.34 -0.16 0.00 -1.04 0.00 0.00 56.93 55.80 1ssn s PHE 76 Cb -0.03 0.21 0.18 0.00 -1.21 0.00 0.00 43.02 42.17 1ssn s PHE 76 CO -0.02 -0.77 1.12 0.50 -1.34 0.00 0.00 175.22 174.71 1ssn s ARG 77 N -3.87 0.19 -0.92 1.99 6.06 -0.80 -4.62 118.95 116.98 1ssn s ARG 77 Ca 0.09 0.40 -0.24 0.00 -2.50 0.00 0.00 55.73 53.48 1ssn s ARG 77 Cb 0.01 0.15 0.01 0.00 0.06 0.00 0.00 34.95 35.19 1ssn s ARG 77 CO -0.06 -0.05 1.62 0.08 -2.50 0.00 0.00 175.30 174.39 1ssn s VAL 78 N 1.73 3.71 0.17 7.11 1.01 -1.26 -1.54 120.40 131.32 1ssn s VAL 78 Ca -0.05 -0.44 -0.13 0.00 0.00 0.00 0.00 61.98 61.36 1ssn s VAL 78 Cb -0.03 -4.62 0.07 0.00 0.00 0.00 0.00 36.38 31.80 1ssn s VAL 78 CO -0.15 -1.54 1.80 1.62 0.00 0.00 0.00 175.10 176.84 1ssn h VAL 79 N 6.88 1.18 -3.69 2.92 3.04 -1.85 -3.46 116.25 121.26 1ssn h VAL 79 Ca 0.08 -0.42 -0.07 0.00 -1.01 0.00 0.00 66.70 65.28 1ssn h VAL 79 Cb 1.02 0.43 -0.10 0.00 -2.01 0.00 0.00 31.29 30.63 1ssn h VAL 79 CO 1.33 0.19 -0.15 -1.83 -1.01 0.00 0.00 177.57 176.09 1ssn s GLU 80 N -5.93 1.48 0.00 4.17 -1.05 -1.23 -5.05 118.70 111.10 1ssn s GLU 80 Ca -0.13 -1.24 -0.07 0.00 -0.15 0.00 0.00 54.97 53.38 1ssn s GLU 80 Cb 0.13 0.46 0.00 0.00 -0.44 0.00 0.00 34.13 34.27 1ssn s GLU 80 CO 0.76 -0.61 0.14 -0.48 0.95 0.00 0.00 175.26 176.02 1ssn s LEU 81 N -3.01 1.56 0.14 1.83 0.05 -1.26 -1.84 118.68 116.15 1ssn s LEU 81 Ca 0.22 -0.19 -0.30 0.00 0.05 0.00 0.00 54.13 53.91 1ssn s LEU 81 Cb 0.00 0.66 -0.06 0.00 -2.05 0.00 0.00 46.19 44.74 1ssn s LEU 81 CO 0.07 -0.36 0.96 -1.81 -0.55 0.00 0.00 176.35 174.67 1ssn s ASP 82 N -1.33 7.52 0.43 1.48 1.11 -1.08 -4.96 116.67 119.84 1ssn s ASP 82 Ca -0.14 1.83 0.23 0.00 0.18 0.00 0.00 52.55 54.65 1ssn s ASP 82 Cb -0.07 -2.59 0.88 0.00 1.07 0.00 0.00 42.92 42.20 1ssn s ASP 82 CO 0.01 -0.03 1.81 1.55 1.18 0.00 0.00 175.17 179.70 1ssn h PRO 83 N 5.28 0.00 -3.67 8.23 0.13 -2.01 -3.37 132.00 136.58 1ssn h PRO 83 Ca -0.43 0.00 -0.74 0.00 -0.87 0.00 0.00 66.00 63.96 1ssn h PRO 83 Cb 1.21 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.22 1ssn h PRO 83 CO 0.71 0.25 2.41 0.43 -0.23 0.00 0.00 178.00 181.57 1ssn n SER 84 N -3.43 4.67 -4.77 1.44 7.64 -1.26 -4.94 113.62 112.98 1ssn n SER 84 Ca -0.00 -3.02 -0.30 0.00 1.01 0.00 0.00 58.87 56.56 1ssn n SER 84 Cb 0.44 -1.54 0.11 0.00 -1.01 0.00 0.00 64.21 62.21 1ssn n SER 84 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ssn s ALA 85 N 1.33 1.97 -0.17 -0.43 0.00 -1.26 -4.79 121.76 118.42 1ssn s ALA 85 Ca 0.42 -0.10 -0.06 0.00 0.00 0.00 0.00 51.96 52.22 1ssn s ALA 85 Cb 0.11 -3.16 0.08 0.00 0.00 0.00 0.00 23.12 20.15 1ssn s ALA 85 CO -0.03 -1.98 0.36 -1.59 0.00 0.00 0.00 175.76 172.52 1ssn s LYS 86 N -5.04 0.27 -0.33 0.00 -2.85 -1.25 -3.39 119.74 107.14 1ssn s LYS 86 Ca 0.62 0.88 -0.29 0.00 -1.00 0.00 0.00 55.97 56.18 1ssn s LYS 86 Cb -0.16 0.14 0.01 0.00 -2.06 0.00 0.00 37.83 35.76 1ssn s LYS 86 CO 0.55 -0.25 1.21 0.42 0.10 0.00 0.00 175.35 177.39 1ssn s ILE 87 N 2.33 4.26 -0.82 3.79 1.09 -0.18 -3.59 121.20 128.08 1ssn s ILE 87 Ca -0.02 1.42 0.02 0.00 -1.10 0.00 0.00 60.65 60.97 1ssn s ILE 87 Cb -0.11 -4.30 0.31 0.00 -1.06 0.00 0.00 42.46 37.29 1ssn s ILE 87 CO -0.11 -0.56 1.29 -0.62 -0.10 0.00 0.00 174.94 174.84 1ssn n GLU 88 N 7.26 4.05 -1.96 2.79 1.02 -0.55 -1.44 120.64 131.80 1ssn n GLU 88 Ca 0.14 -4.72 -0.43 0.00 -0.02 0.00 0.00 57.16 52.13 1ssn n GLU 88 Cb 0.47 -2.36 -0.03 0.00 -0.02 0.00 0.00 31.44 29.50 1ssn n GLU 88 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1ssn s VAL 89 N -3.81 3.44 -1.08 2.62 0.11 -1.11 -3.39 120.40 117.19 1ssn s VAL 89 Ca 0.41 0.46 -0.11 0.00 -2.93 0.00 0.00 61.98 59.82 1ssn s VAL 89 Cb 0.19 -3.56 0.25 0.00 -1.53 0.00 0.00 36.38 31.73 1ssn s VAL 89 CO -0.07 -0.33 1.10 -0.89 -3.33 0.00 0.00 175.10 171.58 1ssn s THR 90 N 6.67 5.80 -0.40 5.04 2.01 -0.40 -2.17 115.64 132.19 1ssn s THR 90 Ca 0.81 -3.15 -0.24 0.00 0.31 0.00 0.00 61.69 59.43 1ssn s THR 90 Cb -0.25 -4.63 0.02 0.00 0.01 0.00 0.00 72.50 67.65 1ssn s THR 90 CO 0.33 -1.23 0.81 -0.72 -0.69 0.00 0.00 174.62 173.13 1ssn s TYR 91 N -0.61 3.05 -0.29 4.92 -0.85 -1.24 -2.86 117.35 119.47 1ssn s TYR 91 Ca 0.30 0.43 -0.09 0.00 -0.52 0.00 0.00 57.07 57.19 1ssn s TYR 91 Cb -0.09 -3.56 -0.02 0.00 0.38 0.00 0.00 41.96 38.67 1ssn s TYR 91 CO -0.07 -0.86 0.13 1.52 -1.52 0.00 0.00 175.55 174.74 1ssn s TYR 92 N 3.26 3.15 -0.46 -3.49 1.13 -1.25 -3.18 117.35 116.50 1ssn s TYR 92 Ca 0.32 -0.47 0.02 0.00 -1.41 0.00 0.00 57.07 55.53 1ssn s TYR 92 Cb -0.12 -2.31 0.14 0.00 -1.10 0.00 0.00 41.96 38.56 1ssn s TYR 92 CO 0.20 -0.40 0.25 0.34 -2.51 0.00 0.00 175.55 173.43 1ssn s ASP 93 N 1.62 3.72 -1.44 -0.18 2.15 -1.25 -4.71 116.67 116.59 1ssn s ASP 93 Ca 0.05 -2.73 -0.12 0.00 0.43 0.00 0.00 52.55 50.19 1ssn s ASP 93 Cb -0.16 -1.12 0.05 0.00 -0.30 0.00 0.00 42.92 41.39 1ssn s ASP 93 CO 0.06 -0.25 2.27 1.17 -0.17 0.00 0.00 175.17 178.25 1ssn n LYS 94 N 3.42 3.27 0.08 4.34 3.00 -1.26 -1.33 118.16 129.68 1ssn n LYS 94 Ca 0.09 -2.81 0.00 0.00 -0.00 0.00 0.00 58.31 55.59 1ssn n LYS 94 Cb 0.35 -3.09 0.00 0.00 0.00 0.00 0.00 35.03 32.29 1ssn n LYS 94 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1ssn n ASN 95 N 4.91 -0.89 0.00 3.14 3.02 -1.26 -4.58 115.26 119.60 1ssn n ASN 95 Ca 0.54 0.30 0.00 0.00 -0.03 0.00 0.00 54.58 55.39 1ssn n ASN 95 Cb 0.35 1.01 0.00 0.00 -0.61 0.00 0.00 39.78 40.53 1ssn n ASN 95 CO 0.00 0.00 0.00 2.29 -2.62 0.00 0.00 177.26 176.93 1ssn n LYS 96 N -2.92 0.00 0.05 3.52 0.00 -1.25 -4.99 118.16 112.58 1ssn n LYS 96 Ca 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 58.31 58.24 1ssn n LYS 96 Cb 0.00 -0.02 0.08 0.00 -0.00 0.00 0.00 35.03 35.09 1ssn n LYS 96 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.40 177.18 1ssn h LYS 97 N 0.00 0.37 -1.23 -1.58 1.63 -1.87 -3.50 116.57 110.40 1ssn h LYS 97 Ca 0.00 -0.26 0.14 0.00 -0.85 0.00 0.00 60.65 59.69 1ssn h LYS 97 Cb 0.00 0.04 -0.05 0.00 -0.60 0.00 0.00 32.23 31.62 1ssn h LYS 97 CO 0.00 0.87 -0.27 1.17 -3.45 0.00 0.00 179.45 177.77 1ssn n LYS 98 N -3.90 -1.13 -2.68 1.90 4.81 -0.44 -4.86 118.16 111.87 1ssn n LYS 98 Ca -0.03 0.80 -0.42 0.00 -0.87 0.00 0.00 58.31 57.79 1ssn n LYS 98 Cb 0.63 -1.36 -0.04 0.00 0.02 0.00 0.00 35.03 34.28 1ssn n LYS 98 CO 0.00 0.00 0.00 -2.00 1.17 0.00 0.00 177.40 176.57 1ssn s GLU 99 N -1.97 4.61 -0.13 1.64 2.12 -1.26 -3.75 118.70 119.95 1ssn s GLU 99 Ca 0.00 1.49 -0.04 0.00 0.36 0.00 0.00 54.97 56.78 1ssn s GLU 99 Cb 0.00 -3.40 0.05 0.00 0.26 0.00 0.00 34.13 31.04 1ssn s GLU 99 CO 0.00 0.04 0.08 -1.21 -0.54 0.00 0.00 175.26 173.63 1ssn s GLU 100 N 0.52 0.03 -1.16 4.30 2.02 -1.19 -5.02 118.70 118.19 1ssn s GLU 100 Ca 0.50 0.07 -0.20 0.00 0.02 0.00 0.00 54.97 55.36 1ssn s GLU 100 Cb -0.23 -1.39 0.06 0.00 0.10 0.00 0.00 34.13 32.67 1ssn s GLU 100 CO 0.29 -0.55 1.59 0.99 0.02 0.00 0.00 175.26 177.60 1ssn s THR 101 N 2.14 4.04 -0.58 3.63 2.01 -1.26 -3.69 115.64 121.94 1ssn s THR 101 Ca 0.03 -1.37 -0.28 0.00 0.31 0.00 0.00 61.69 60.38 1ssn s THR 101 Cb -0.15 -5.13 0.02 0.00 0.01 0.00 0.00 72.50 67.26 1ssn s THR 101 CO -0.07 -1.98 1.27 -0.75 -0.69 0.00 0.00 174.62 172.40 1ssn s LYS 102 N 4.54 3.44 -1.33 4.92 2.47 -0.92 -4.83 119.74 128.03 1ssn s LYS 102 Ca 0.50 0.30 -0.09 0.00 -1.56 0.00 0.00 55.97 55.12 1ssn s LYS 102 Cb 0.02 -4.05 0.13 0.00 -1.46 0.00 0.00 37.83 32.47 1ssn s LYS 102 CO -0.01 -1.77 2.06 0.43 0.16 0.00 0.00 175.35 176.22 1ssn n SER 103 N 8.82 5.63 -4.77 1.43 7.64 -1.26 -2.75 113.62 128.36 1ssn n SER 103 Ca 0.10 -3.06 -0.40 0.00 1.01 0.00 0.00 58.87 56.52 1ssn n SER 103 Cb 0.49 -1.48 -0.03 0.00 -1.01 0.00 0.00 64.21 62.18 1ssn n SER 103 CO 0.00 0.00 0.00 0.12 -3.01 0.00 0.00 175.04 172.15 1ssn s PHE 104 N 0.54 3.19 0.00 1.43 2.19 -0.52 -4.92 117.98 119.88 1ssn s PHE 104 Ca 0.44 1.52 0.00 0.00 0.33 0.00 0.00 56.93 59.22 1ssn s PHE 104 Cb 0.12 -3.52 0.00 0.00 -1.31 0.00 0.00 43.02 38.31 1ssn s PHE 104 CO -0.03 -1.41 0.00 -0.35 1.83 0.00 0.00 175.22 175.27 1ssn n PRO 105 N 0.74 0.00 -3.52 10.12 -0.04 -1.26 -1.01 135.00 140.03 1ssn n PRO 105 Ca 0.01 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.30 1ssn n PRO 105 Cb 0.44 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.84 1ssn n PRO 105 CO 0.00 0.00 0.00 -1.50 -0.04 0.00 0.00 175.50 173.96 1ssn s ILE 106 N 0.00 0.00 0.52 0.52 1.10 -1.22 -3.09 121.20 119.03 1ssn s ILE 106 Ca 0.00 0.00 0.08 0.00 -0.51 0.00 0.00 60.65 60.22 1ssn s ILE 106 Cb 0.00 -1.00 0.05 0.00 0.15 0.00 0.00 42.46 41.66 1ssn s ILE 106 CO 0.00 0.00 0.60 0.42 -2.11 0.00 0.00 174.94 173.85 1ssn s THR 107 N -1.39 2.26 -0.61 4.00 -4.23 -1.26 -4.96 115.64 109.44 1ssn s THR 107 Ca -0.09 -1.17 0.14 0.00 -1.18 0.00 0.00 61.69 59.38 1ssn s THR 107 Cb -0.00 -2.43 -0.16 0.00 1.34 0.00 0.00 72.50 71.25 1ssn s THR 107 CO 0.08 0.00 0.57 -1.84 -0.54 0.00 0.00 174.62 172.89 1ssn n GLU 108 N -1.95 2.24 0.00 3.99 0.00 -1.26 -1.78 120.64 121.87 1ssn n GLU 108 Ca 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 57.16 57.23 1ssn n GLU 108 Cb 0.62 -1.17 0.00 0.00 0.00 0.00 0.00 31.44 30.88 1ssn n GLU 108 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 1ssn n LYS 109 N -1.38 0.00 0.00 3.44 5.02 -1.26 -4.85 118.16 119.13 1ssn n LYS 109 Ca 0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.31 1ssn n LYS 109 Cb 0.23 -0.42 0.00 0.00 -0.02 0.00 0.00 35.03 34.82 1ssn n LYS 109 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ssn n GLY 110 N 2.25 -0.65 3.71 0.72 0.00 -1.26 -4.92 105.19 105.05 1ssn n GLY 110 Ca 0.00 0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 1ssn n GLY 110 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1ssn s PHE 111 N 0.00 3.34 0.11 1.61 -0.71 -0.71 -4.57 117.98 117.05 1ssn s PHE 111 Ca 0.00 1.16 -0.31 0.00 -1.04 0.00 0.00 56.93 56.74 1ssn s PHE 111 Cb 0.00 -3.52 -0.07 0.00 -1.21 0.00 0.00 43.02 38.22 1ssn s PHE 111 CO 0.00 -1.71 1.28 0.08 -1.34 0.00 0.00 175.22 173.53 1ssn s VAL 112 N 1.15 3.63 -0.07 -2.49 1.01 -1.26 -1.47 120.40 120.91 1ssn s VAL 112 Ca 0.61 1.21 -0.29 0.00 0.00 0.00 0.00 61.98 63.50 1ssn s VAL 112 Cb -0.32 -3.77 -0.07 0.00 0.00 0.00 0.00 36.38 32.22 1ssn s VAL 112 CO 0.29 0.11 1.92 -0.69 0.00 0.00 0.00 175.10 176.74 1ssn s VAL 113 N 0.86 3.20 0.88 2.92 1.01 -0.58 -4.93 120.40 123.77 1ssn s VAL 113 Ca 0.60 0.23 -0.13 0.00 0.00 0.00 0.00 61.98 62.68 1ssn s VAL 113 Cb -0.33 -3.18 0.13 0.00 0.00 0.00 0.00 36.38 33.00 1ssn s VAL 113 CO 0.31 -0.05 1.20 -2.16 0.00 0.00 0.00 175.10 174.39 1ssn s PRO 114 N 4.82 1.34 -0.17 2.72 0.04 -1.26 -2.16 135.00 140.33 1ssn s PRO 114 Ca 0.86 0.04 0.00 0.00 0.04 0.00 0.00 61.00 61.94 1ssn s PRO 114 Cb -0.37 -1.88 0.17 0.00 0.04 0.00 0.00 34.50 32.46 1ssn s PRO 114 CO 0.37 -2.02 1.61 -0.25 0.04 0.00 0.00 177.00 176.75 1ssn n ASP 115 N -3.59 4.52 -3.78 6.66 9.92 -1.26 -4.75 116.55 124.27 1ssn n ASP 115 Ca 0.09 -2.65 -0.24 0.00 -0.53 0.00 0.00 54.79 51.47 1ssn n ASP 115 Cb 0.60 -0.82 -0.03 0.00 -0.64 0.00 0.00 41.12 40.23 1ssn n ASP 115 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1ssn n LEU 116 N 0.34 -0.39 0.00 0.64 -0.00 -1.26 -4.34 117.00 111.99 1ssn n LEU 116 Ca 0.19 -0.82 0.00 0.00 -0.00 0.00 0.00 56.01 55.38 1ssn n LEU 116 Cb 0.72 -1.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.14 1ssn n LEU 116 CO 0.21 0.39 0.00 -0.24 -0.00 0.00 0.00 177.39 177.75 1ssn n SER 117 N -1.43 0.00 0.00 1.45 2.88 -1.26 -4.29 113.62 110.96 1ssn n SER 117 Ca -0.15 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.39 1ssn n SER 117 Cb 0.41 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.87 1ssn n SER 117 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1ssn n GLU 118 N 0.00 0.00 0.12 -1.46 2.13 -1.26 -4.95 120.64 115.22 1ssn n GLU 118 Ca 0.00 0.00 0.06 0.00 0.66 0.00 0.00 57.16 57.88 1ssn n GLU 118 Cb 0.00 0.00 0.34 0.00 0.27 0.00 0.00 31.44 32.05 1ssn n GLU 118 CO 0.00 0.00 0.00 -2.39 -0.41 0.00 0.00 177.13 174.33 1ssn n HIS 119 N -1.17 0.42 -3.68 4.31 1.44 -1.26 -4.53 115.22 110.75 1ssn n HIS 119 Ca 0.00 0.22 -0.15 0.00 -2.01 0.00 0.00 57.72 55.78 1ssn n HIS 119 Cb 0.00 -0.73 -0.08 0.00 0.12 0.00 0.00 29.99 29.30 1ssn n HIS 119 CO 0.00 0.00 0.00 -1.50 -2.81 0.00 0.00 176.34 172.03 1ssn s ILE 120 N -3.25 0.03 -0.17 0.61 2.07 -1.26 -4.78 121.20 114.45 1ssn s ILE 120 Ca -0.01 -0.26 0.19 0.00 -1.41 0.00 0.00 60.65 59.16 1ssn s ILE 120 Cb 0.04 -0.73 0.46 0.00 0.13 0.00 0.00 42.46 42.35 1ssn s ILE 120 CO 0.11 -0.14 1.17 2.29 -1.91 0.00 0.00 174.94 176.46 1ssn n LYS 121 N 1.44 1.48 -2.97 3.50 2.85 -1.26 -4.76 118.16 118.44 1ssn n LYS 121 Ca -0.19 -3.10 -0.12 0.00 -1.05 0.00 0.00 58.31 53.85 1ssn n LYS 121 Cb 0.56 -1.21 -0.02 0.00 -0.65 0.00 0.00 35.03 33.71 1ssn n LYS 121 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 177.40 177.62 1ssn n ASN 122 N -0.36 -2.45 -4.83 -5.58 0.23 -1.26 -4.88 115.26 96.13 1ssn n ASN 122 Ca 0.16 -2.76 -0.29 0.00 -0.53 0.00 0.00 54.58 51.16 1ssn n ASN 122 Cb 0.92 1.00 0.10 0.00 -2.08 0.00 0.00 39.78 39.72 1ssn n ASN 122 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1ssn s PRO 123 N 0.57 1.81 -0.39 -0.53 0.04 -1.26 -3.96 135.00 131.29 1ssn s PRO 123 Ca 0.31 0.39 0.09 0.00 0.04 0.00 0.00 61.00 61.82 1ssn s PRO 123 Cb 0.02 -1.91 0.27 0.00 0.04 0.00 0.00 34.50 32.92 1ssn s PRO 123 CO -0.11 -1.75 0.58 0.41 0.04 0.00 0.00 177.00 176.17 1ssn n GLY 124 N -2.49 2.85 3.56 0.56 0.00 -1.13 -2.41 105.19 106.13 1ssn n GLY 124 Ca 0.07 -1.51 -0.38 0.00 0.00 0.00 0.00 46.02 44.20 1ssn n GLY 124 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1ssn n PHE 125 N 1.22 1.58 -3.33 1.61 3.01 -1.03 -1.27 117.46 119.24 1ssn n PHE 125 Ca 0.21 0.05 -0.46 0.00 1.01 0.00 0.00 57.45 58.26 1ssn n PHE 125 Cb 0.56 -2.66 -0.05 0.00 -0.01 0.00 0.00 39.48 37.32 1ssn n PHE 125 CO 0.00 0.00 0.00 -0.80 1.01 0.00 0.00 176.76 176.97 1ssn s ASN 126 N 11.07 6.25 -1.31 4.37 0.01 -1.22 -1.16 114.94 132.96 1ssn s ASN 126 Ca 0.99 -1.94 -0.13 0.00 -0.71 0.00 0.00 52.86 51.08 1ssn s ASN 126 Cb -0.23 -2.20 0.13 0.00 0.41 0.00 0.00 41.25 39.35 1ssn s ASN 126 CO 0.29 -0.81 1.84 0.18 -1.51 0.00 0.00 177.10 177.09 1ssn n LEU 127 N 5.03 6.12 -4.43 0.60 7.99 -0.80 -1.48 117.00 130.02 1ssn n LEU 127 Ca -0.09 -4.38 -0.44 0.00 -0.01 0.00 0.00 56.01 51.08 1ssn n LEU 127 Cb 0.41 -1.59 -0.03 0.00 -0.11 0.00 0.00 43.42 42.10 1ssn n LEU 127 CO 0.50 0.99 0.86 -0.63 -1.51 0.00 0.00 177.39 177.60 1ssn s ILE 128 N 1.86 4.82 0.11 -0.08 1.01 -1.24 -3.76 121.20 123.92 1ssn s ILE 128 Ca 0.44 -1.57 0.06 0.00 0.00 0.00 0.00 60.65 59.58 1ssn s ILE 128 Cb 0.07 -4.72 -0.04 0.00 0.01 0.00 0.00 42.46 37.78 1ssn s ILE 128 CO -0.01 -1.42 -0.06 -0.89 0.00 0.00 0.00 174.94 172.56 1ssn s THR 129 N 2.46 3.58 -0.11 2.92 2.01 -1.26 -4.52 115.64 120.72 1ssn s THR 129 Ca 0.29 -1.21 -0.18 0.00 0.31 0.00 0.00 61.69 60.89 1ssn s THR 129 Cb -0.07 -2.70 -0.04 0.00 0.01 0.00 0.00 72.50 69.69 1ssn s THR 129 CO -0.07 0.09 0.48 -0.75 -0.69 0.00 0.00 174.62 173.68 1ssn s LYS 130 N -2.32 4.33 0.22 4.92 2.47 -1.26 -2.25 119.74 125.86 1ssn s LYS 130 Ca 0.23 0.46 0.00 0.00 -1.56 0.00 0.00 55.97 55.10 1ssn s LYS 130 Cb -0.11 -3.43 -0.04 0.00 -1.46 0.00 0.00 37.83 32.78 1ssn s LYS 130 CO 0.16 0.17 0.11 0.14 0.16 0.00 0.00 175.35 176.08 1ssn s VAL 131 N 0.58 0.26 -0.02 4.02 -7.23 -1.15 -2.64 120.40 114.21 1ssn s VAL 131 Ca 0.26 -1.99 0.08 0.00 -1.81 0.00 0.00 61.98 58.51 1ssn s VAL 131 Cb -0.15 -2.51 -0.02 0.00 0.56 0.00 0.00 36.38 34.26 1ssn s VAL 131 CO 0.11 -0.05 -0.25 -0.69 -0.31 0.00 0.00 175.10 173.90 1ssn s VAL 132 N -3.97 2.10 -0.11 1.32 1.01 -0.76 -3.23 120.40 116.75 1ssn s VAL 132 Ca 0.37 -1.09 -0.01 0.00 0.00 0.00 0.00 61.98 61.25 1ssn s VAL 132 Cb 0.07 -1.72 0.03 0.00 0.00 0.00 0.00 36.38 34.76 1ssn s VAL 132 CO 0.12 0.58 -0.06 -0.63 0.00 0.00 0.00 175.10 175.11 1ssn s ILE 133 N -0.59 0.92 -0.05 2.22 1.01 -0.60 -2.85 121.20 121.25 1ssn s ILE 133 Ca 0.09 -0.26 -0.30 0.00 0.00 0.00 0.00 60.65 60.18 1ssn s ILE 133 Cb -0.10 -0.99 -0.02 0.00 0.01 0.00 0.00 42.46 41.36 1ssn s ILE 133 CO -0.01 0.32 1.05 -1.83 0.00 0.00 0.00 174.94 174.47 1ssn s GLU 134 N 1.75 4.45 -1.17 2.79 -1.05 -0.59 -4.41 118.70 120.47 1ssn s GLU 134 Ca 0.04 1.48 -0.03 0.00 -0.15 0.00 0.00 54.97 56.31 1ssn s GLU 134 Cb -0.13 -3.50 0.22 0.00 -0.44 0.00 0.00 34.13 30.28 1ssn s GLU 134 CO -0.08 -0.25 2.09 0.36 0.95 0.00 0.00 175.26 178.33 1ssn n LYS 135 N 4.60 5.01 0.00 -4.83 2.85 -1.26 -1.91 118.16 122.62 1ssn n LYS 135 Ca 0.08 -4.08 0.09 0.00 -1.05 0.00 0.00 58.31 53.35 1ssn n LYS 135 Cb 0.49 -2.55 0.53 0.00 -0.65 0.00 0.00 35.03 32.84 1ssn n LYS 135 CO 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 177.40 177.71