#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 0.00 -3.16 4.04 7.64 -1.26 -1.91 113.62 118.96 1ssn n SER 2 Ca 0.00 0.00 -0.22 0.00 1.01 0.00 0.00 58.87 59.66 1ssn n SER 2 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 1ssn n SER 2 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1ssn n SER 3 N -0.57 1.75 0.00 6.43 3.41 -1.26 -4.71 113.62 118.68 1ssn n SER 3 Ca 0.00 -3.12 0.00 0.00 -0.26 0.00 0.00 58.87 55.49 1ssn n SER 3 Cb 0.00 -0.62 0.00 0.00 -0.26 0.00 0.00 64.21 63.33 1ssn n SER 3 CO 0.00 0.00 0.00 2.22 -0.16 0.00 0.00 175.04 177.10 1ssn n PHE 4 N 0.49 0.00 -2.68 7.33 -1.74 -0.80 -4.77 117.46 115.28 1ssn n PHE 4 Ca 0.26 0.00 -0.43 0.00 -0.56 0.00 0.00 57.45 56.72 1ssn n PHE 4 Cb 0.55 0.00 0.01 0.00 1.52 0.00 0.00 39.48 41.55 1ssn n PHE 4 CO 0.00 0.00 0.00 -0.25 -0.56 0.00 0.00 176.76 175.95 1ssn n ASP 5 N 0.00 5.57 0.03 5.98 8.00 -1.21 -4.15 116.55 130.78 1ssn n ASP 5 Ca 0.00 -3.19 0.00 0.00 0.71 0.00 0.00 54.79 52.31 1ssn n ASP 5 Cb 0.00 -1.41 0.00 0.00 -0.02 0.00 0.00 41.12 39.69 1ssn n ASP 5 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 1ssn n LYS 6 N 3.14 0.00 -0.11 -1.24 4.81 -1.26 -4.60 118.16 118.89 1ssn n LYS 6 Ca 0.34 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.78 1ssn n LYS 6 Cb 0.36 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.41 1ssn n LYS 6 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1ssn n GLY 7 N -1.12 0.78 7.00 3.14 0.00 -1.26 -4.97 105.19 108.76 1ssn n GLY 7 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.30 1ssn n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ssn n LYS 8 N -0.09 0.00 -2.51 1.61 5.02 -1.26 -4.98 118.16 115.95 1ssn n LYS 8 Ca 0.00 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.24 1ssn n LYS 8 Cb 0.04 0.00 -0.04 0.00 -0.02 0.00 0.00 35.03 35.00 1ssn n LYS 8 CO 0.00 0.00 0.00 0.98 -0.52 0.00 0.00 177.40 177.86 1ssn n TYR 9 N 14.00 -4.17 -2.51 2.13 9.36 -1.06 -4.49 117.16 130.42 1ssn n TYR 9 Ca 0.00 2.41 -0.29 0.00 3.32 0.00 0.00 57.90 63.34 1ssn n TYR 9 Cb 0.00 -3.76 -0.00 0.00 -0.63 0.00 0.00 39.34 34.95 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 1.55 3.39 0.00 2.98 0.00 -1.24 -4.46 118.16 120.38 1ssn n LYS 10 Ca -0.39 -4.47 0.00 0.00 -0.00 0.00 0.00 58.31 53.45 1ssn n LYS 10 Cb 0.60 -2.26 0.00 0.00 -0.00 0.00 0.00 35.03 33.37 1ssn n LYS 10 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1ssn n LYS 11 N -0.42 0.00 0.00 -1.58 5.02 -1.26 -4.17 118.16 115.75 1ssn n LYS 11 Ca 0.39 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.68 1ssn n LYS 11 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.55 1ssn n LYS 11 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ssn n GLY 12 N 0.00 3.13 3.92 0.72 0.00 -1.26 -5.04 105.19 106.66 1ssn n GLY 12 Ca 0.00 -0.44 -0.26 0.00 0.00 0.00 0.00 46.02 45.32 1ssn n GLY 12 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ssn n ASP 13 N 0.00 -0.86 -3.50 1.61 5.75 -1.26 -2.81 116.55 115.48 1ssn n ASP 13 Ca 0.00 -1.01 -0.20 0.00 -0.01 0.00 0.00 54.79 53.57 1ssn n ASP 13 Cb 0.00 -3.08 0.06 0.00 -1.03 0.00 0.00 41.12 37.07 1ssn n ASP 13 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1ssn n ASP 14 N -2.94 -3.60 0.00 -1.12 8.00 -1.26 -4.57 116.55 111.05 1ssn n ASP 14 Ca -0.29 -0.77 0.00 0.00 0.71 0.00 0.00 54.79 54.45 1ssn n ASP 14 Cb 0.68 -4.57 0.00 0.00 -0.02 0.00 0.00 41.12 37.21 1ssn n ASP 14 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ssn n ALA 15 N -3.92 0.00 0.00 2.24 0.00 -1.12 -4.11 120.51 113.60 1ssn n ALA 15 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1ssn n ALA 15 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.10 1ssn n ALA 15 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1ssn n SER 16 N -2.97 0.00 -2.51 0.00 3.41 -1.26 -4.96 113.62 105.33 1ssn n SER 16 Ca 0.00 0.00 -0.07 0.00 -0.26 0.00 0.00 58.87 58.54 1ssn n SER 16 Cb 0.00 0.00 0.04 0.00 -0.26 0.00 0.00 64.21 63.99 1ssn n SER 16 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1ssn n TYR 17 N -0.95 1.63 -3.07 7.33 4.02 -1.26 -4.78 117.16 120.07 1ssn n TYR 17 Ca 0.00 -2.09 -0.18 0.00 -0.01 0.00 0.00 57.90 55.62 1ssn n TYR 17 Cb 0.00 -0.26 -0.04 0.00 -0.02 0.00 0.00 39.34 39.02 1ssn n TYR 17 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 1ssn n PHE 18 N -0.60 -1.64 -1.05 -0.72 3.72 -1.26 -5.15 117.46 110.77 1ssn n PHE 18 Ca 0.18 -2.80 0.14 0.00 -0.05 0.00 0.00 57.45 54.92 1ssn n PHE 18 Cb 0.86 0.47 -0.04 0.00 -0.94 0.00 0.00 39.48 39.83 1ssn n PHE 18 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 1ssn n GLU 19 N 1.92 -2.14 -0.99 -1.08 -0.58 -1.26 -4.10 120.64 112.41 1ssn n GLU 19 Ca 0.19 1.45 -0.30 0.00 -0.42 0.00 0.00 57.16 58.09 1ssn n GLU 19 Cb 0.55 -2.60 -0.02 0.00 -0.57 0.00 0.00 31.44 28.80 1ssn n GLU 19 CO 0.00 0.00 0.00 -2.30 -0.48 0.00 0.00 177.13 174.35 1ssn n PRO 20 N -3.44 2.74 -0.15 3.49 -0.02 -1.26 -4.50 135.00 131.85 1ssn n PRO 20 Ca -0.00 -1.78 -0.11 0.00 -2.02 0.00 0.00 63.50 59.58 1ssn n PRO 20 Cb 0.48 -2.62 -0.01 0.00 -0.02 0.00 0.00 33.50 31.34 1ssn n PRO 20 CO 0.00 0.00 0.00 1.79 1.98 0.00 0.00 175.50 179.27 1ssn h THR 21 N 3.30 1.27 0.00 3.45 1.35 -1.84 -3.49 112.91 116.95 1ssn h THR 21 Ca 0.65 -1.32 0.00 0.00 -0.55 0.00 0.00 66.41 65.19 1ssn h THR 21 Cb 0.23 1.17 0.00 0.00 -1.73 0.00 0.00 68.15 67.82 1ssn h THR 21 CO 1.60 0.45 0.00 0.61 -0.25 0.00 0.00 175.52 177.93 1ssn n GLY 22 N -0.13 2.12 2.94 5.82 0.00 -1.26 -4.97 105.19 109.72 1ssn n GLY 22 Ca -0.00 -0.99 -0.22 0.00 0.00 0.00 0.00 46.02 44.80 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 -0.85 -0.90 -3.91 1.61 -0.04 -1.26 -4.72 135.00 124.91 1ssn n PRO 23 Ca 0.00 -1.61 -0.08 0.00 -0.04 0.00 0.00 63.50 61.77 1ssn n PRO 23 Cb 0.00 -1.00 -0.03 0.00 -0.04 0.00 0.00 33.50 32.44 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 -3.14 0.12 -0.44 0.54 -0.85 -1.17 -4.61 117.35 107.81 1ssn s TYR 24 Ca 0.57 -0.56 0.05 0.00 -0.52 0.00 0.00 57.07 56.60 1ssn s TYR 24 Cb -0.02 0.50 0.17 0.00 0.38 0.00 0.00 41.96 43.00 1ssn s TYR 24 CO 0.40 -1.20 0.49 -1.17 -1.52 0.00 0.00 175.55 172.55 1ssn s LEU 25 N -2.99 0.02 0.19 -3.49 0.20 -0.54 -2.68 118.68 109.39 1ssn s LEU 25 Ca 0.17 -2.22 -0.30 0.00 0.69 0.00 0.00 54.13 52.46 1ssn s LEU 25 Cb -0.04 0.65 -0.09 0.00 -0.43 0.00 0.00 46.19 46.28 1ssn s LEU 25 CO 0.09 -0.15 1.40 -0.04 -0.29 0.00 0.00 176.35 177.36 1ssn s MET 26 N 0.69 4.31 -0.49 1.98 -1.94 -0.81 -1.55 119.30 121.49 1ssn s MET 26 Ca 0.28 2.18 0.03 0.00 -1.71 0.00 0.00 55.69 56.47 1ssn s MET 26 Cb -0.02 -3.17 0.15 0.00 2.01 0.00 0.00 34.83 33.79 1ssn s MET 26 CO -0.10 -0.39 0.31 0.08 -0.01 0.00 0.00 175.02 174.90 1ssn s VAL 27 N 0.41 1.62 0.33 -6.03 1.01 -0.84 -2.01 120.40 114.90 1ssn s VAL 27 Ca 0.61 -2.97 -0.02 0.00 0.00 0.00 0.00 61.98 59.60 1ssn s VAL 27 Cb -0.39 -2.11 -0.00 0.00 0.00 0.00 0.00 36.38 33.87 1ssn s VAL 27 CO 0.37 -0.96 0.44 0.20 0.00 0.00 0.00 175.10 175.15 1ssn s ASN 28 N -0.10 0.95 0.01 3.32 -0.87 -1.26 -4.46 114.94 112.53 1ssn s ASN 28 Ca 0.21 -1.50 0.01 0.00 -1.57 0.00 0.00 52.86 50.02 1ssn s ASN 28 Cb -0.16 0.64 -0.01 0.00 -0.02 0.00 0.00 41.25 41.70 1ssn s ASN 28 CO -0.06 -1.25 -0.04 0.68 -2.57 0.00 0.00 177.10 173.86 1ssn s VAL 29 N -3.17 0.28 -0.77 1.60 -7.23 -1.26 -3.83 120.40 106.03 1ssn s VAL 29 Ca 0.32 -0.48 -0.26 0.00 -1.81 0.00 0.00 61.98 59.74 1ssn s VAL 29 Cb 0.00 -0.31 0.01 0.00 0.56 0.00 0.00 36.38 36.64 1ssn s VAL 29 CO 0.20 -0.14 1.54 -0.89 -0.31 0.00 0.00 175.10 175.51 1ssn s THR 30 N -0.61 3.62 -1.12 5.32 2.01 -0.81 -4.42 115.64 119.62 1ssn s THR 30 Ca -0.04 0.08 -0.17 0.00 0.31 0.00 0.00 61.69 61.87 1ssn s THR 30 Cb -0.05 -4.56 0.13 0.00 0.01 0.00 0.00 72.50 68.03 1ssn s THR 30 CO -0.00 -1.50 1.40 -0.83 -0.69 0.00 0.00 174.62 173.00 1ssn s GLY 31 N 5.65 2.02 0.78 4.40 0.00 -1.24 -2.34 107.32 116.58 1ssn s GLY 31 Ca 0.50 -3.00 -0.12 0.00 0.00 0.00 0.00 44.72 42.10 1ssn s GLY 31 CO 0.11 2.23 1.11 -1.34 0.00 0.00 0.00 173.10 175.20 1ssn s VAL 32 N 2.71 3.04 -0.04 1.40 -7.23 -0.97 -1.14 120.40 118.18 1ssn s VAL 32 Ca 0.42 0.34 -0.02 0.00 -1.81 0.00 0.00 61.98 60.91 1ssn s VAL 32 Cb -0.02 -3.19 -0.01 0.00 0.56 0.00 0.00 36.38 33.72 1ssn s VAL 32 CO -0.02 -0.44 -0.04 -0.78 -0.31 0.00 0.00 175.10 173.50 1ssn h ASP 33 N -0.97 0.00 0.00 4.85 3.58 -1.46 0.55 116.42 122.97 1ssn h ASP 33 Ca -0.46 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.99 1ssn h ASP 33 Cb 1.27 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.32 1ssn h ASP 33 CO 0.62 0.23 0.00 -1.20 -2.88 0.00 0.00 179.24 176.00 1ssn n SER 34 N -3.03 -2.49 -2.57 2.28 7.64 -1.26 -3.81 113.62 110.37 1ssn n SER 34 Ca -0.02 0.55 -0.35 0.00 1.01 0.00 0.00 58.87 60.07 1ssn n SER 34 Cb 0.06 2.49 0.05 0.00 -1.01 0.00 0.00 64.21 65.79 1ssn n SER 34 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1ssn n LYS 35 N -3.10 2.62 -2.25 1.43 4.76 -1.26 -4.83 118.16 115.53 1ssn n LYS 35 Ca 0.00 -3.16 -0.17 0.00 -2.87 0.00 0.00 58.31 52.10 1ssn n LYS 35 Cb 0.00 -2.21 -0.01 0.00 -1.84 0.00 0.00 35.03 30.96 1ssn n LYS 35 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1ssn n GLY 36 N -0.47 -0.14 3.35 0.72 0.00 -1.26 -4.96 105.19 102.43 1ssn n GLY 36 Ca 0.55 -0.16 -0.45 0.00 0.00 0.00 0.00 46.02 45.95 1ssn n GLY 36 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1ssn s ASN 37 N -2.28 6.31 -0.07 1.61 0.01 -1.26 -4.87 114.94 114.38 1ssn s ASN 37 Ca 0.00 -1.78 -0.29 0.00 -0.71 0.00 0.00 52.86 50.07 1ssn s ASN 37 Cb 0.00 -2.27 -0.07 0.00 0.41 0.00 0.00 41.25 39.32 1ssn s ASN 37 CO 0.00 -0.95 2.02 -0.70 -1.51 0.00 0.00 177.10 175.96 1ssn s GLU 38 N 1.97 3.77 0.01 -0.60 2.12 -1.26 -1.51 118.70 123.19 1ssn s GLU 38 Ca 0.11 2.33 -0.21 0.00 0.36 0.00 0.00 54.97 57.57 1ssn s GLU 38 Cb -0.22 -4.22 -0.19 0.00 0.26 0.00 0.00 34.13 29.75 1ssn s GLU 38 CO 0.02 -1.37 1.19 -0.07 -0.54 0.00 0.00 175.26 174.49 1ssn h LEU 39 N 12.22 0.40 -7.77 2.70 4.07 -1.43 -3.47 115.31 122.02 1ssn h LEU 39 Ca -0.45 -0.64 -0.27 0.00 0.08 0.00 0.00 57.88 56.60 1ssn h LEU 39 Cb 1.23 -0.12 -0.29 0.00 1.08 0.00 0.00 40.66 42.56 1ssn h LEU 39 CO 0.95 0.98 -0.73 -1.48 -1.08 0.00 0.00 178.44 177.08 1ssn s LEU 40 N -8.71 1.90 0.16 1.67 0.05 -1.24 -4.56 118.68 107.94 1ssn s LEU 40 Ca -0.14 -0.03 -0.27 0.00 0.05 0.00 0.00 54.13 53.73 1ssn s LEU 40 Cb 0.04 -0.10 -0.07 0.00 -2.05 0.00 0.00 46.19 44.00 1ssn s LEU 40 CO 0.77 0.01 0.85 -0.55 -0.55 0.00 0.00 176.35 176.89 1ssn s SER 41 N 0.08 7.45 -1.43 1.48 0.15 -1.26 -3.61 113.70 116.56 1ssn s SER 41 Ca -0.01 1.72 -0.08 0.00 0.70 0.00 0.00 55.95 58.29 1ssn s SER 41 Cb -0.02 -2.54 0.05 0.00 -1.71 0.00 0.00 66.02 61.80 1ssn s SER 41 CO -0.00 0.11 2.53 -0.81 1.20 0.00 0.00 173.24 176.27 1ssn n PRO 42 N 1.99 4.14 -2.99 5.44 -0.04 -1.26 -4.58 135.00 137.71 1ssn n PRO 42 Ca -0.03 -3.01 -0.15 0.00 -0.04 0.00 0.00 63.50 60.27 1ssn n PRO 42 Cb 0.49 -2.74 0.00 0.00 -0.04 0.00 0.00 33.50 31.21 1ssn n PRO 42 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1ssn n HIS 43 N 2.73 -1.49 0.03 0.54 8.25 -1.26 -4.70 115.22 119.31 1ssn n HIS 43 Ca 0.65 -2.88 0.00 0.00 -0.26 0.00 0.00 57.72 55.23 1ssn n HIS 43 Cb 0.26 0.52 0.00 0.00 1.12 0.00 0.00 29.99 31.89 1ssn n HIS 43 CO 0.00 0.00 0.00 0.98 0.64 0.00 0.00 176.34 177.96 1ssn n TYR 44 N 0.96 -0.31 -3.98 4.41 9.36 -1.26 -2.55 117.16 123.78 1ssn n TYR 44 Ca 0.16 0.06 -0.36 0.00 3.32 0.00 0.00 57.90 61.07 1ssn n TYR 44 Cb 0.62 0.23 -0.07 0.00 -0.63 0.00 0.00 39.34 39.49 1ssn n TYR 44 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 1ssn s VAL 45 N -2.00 5.25 0.24 2.97 1.01 -1.26 -3.84 120.40 122.77 1ssn s VAL 45 Ca 0.00 0.08 -0.10 0.00 0.00 0.00 0.00 61.98 61.97 1ssn s VAL 45 Cb 0.00 -3.29 -0.01 0.00 0.00 0.00 0.00 36.38 33.08 1ssn s VAL 45 CO 0.00 0.59 0.39 -1.83 0.00 0.00 0.00 175.10 174.25 1ssn s GLU 46 N -1.07 1.46 0.02 2.72 4.04 -1.26 -1.98 118.70 122.62 1ssn s GLU 46 Ca 0.16 -1.35 -0.00 0.00 0.04 0.00 0.00 54.97 53.81 1ssn s GLU 46 Cb -0.12 0.42 -0.02 0.00 0.02 0.00 0.00 34.13 34.43 1ssn s GLU 46 CO 0.05 -0.58 -0.02 -0.06 -1.84 0.00 0.00 175.26 172.81 1ssn s PHE 47 N -4.05 0.20 0.06 4.83 0.08 -0.60 -4.94 117.98 113.57 1ssn s PHE 47 Ca 0.27 -0.41 -0.31 0.00 0.12 0.00 0.00 56.93 56.60 1ssn s PHE 47 Cb 0.01 -0.15 -0.07 0.00 -0.57 0.00 0.00 43.02 42.24 1ssn s PHE 47 CO 0.10 -0.15 1.47 -1.25 -0.10 0.00 0.00 175.22 175.28 1ssn s PRO 48 N -1.16 4.27 0.32 0.24 0.04 -1.26 -1.46 135.00 135.99 1ssn s PRO 48 Ca -0.13 2.11 -0.29 0.00 0.04 0.00 0.00 61.00 62.73 1ssn s PRO 48 Cb -0.08 -3.46 -0.12 0.00 0.04 0.00 0.00 34.50 30.89 1ssn s PRO 48 CO -0.01 -0.57 1.46 1.51 0.04 0.00 0.00 177.00 179.43 1ssn n ILE 49 N 4.42 1.51 -3.38 0.56 3.06 -1.26 -4.93 119.36 119.35 1ssn n ILE 49 Ca 0.13 -0.38 -0.24 0.00 -2.50 0.00 0.00 62.75 59.77 1ssn n ILE 49 Cb 0.42 -1.78 -0.10 0.00 0.54 0.00 0.00 39.64 38.72 1ssn n ILE 49 CO 0.00 0.00 0.00 -1.59 -2.50 0.00 0.00 176.55 172.46 1ssn s LYS 50 N -1.26 0.70 0.85 9.51 -2.85 -1.26 -5.10 119.74 120.34 1ssn s LYS 50 Ca 0.60 -1.42 -0.12 0.00 -1.00 0.00 0.00 55.97 54.03 1ssn s LYS 50 Cb -0.54 -1.11 0.10 0.00 -2.06 0.00 0.00 37.83 34.23 1ssn s LYS 50 CO 0.56 -1.27 1.13 -1.25 0.10 0.00 0.00 175.35 174.63 1ssn s PRO 51 N 0.86 1.60 0.00 1.78 0.04 -1.26 -4.23 135.00 133.79 1ssn s PRO 51 Ca 0.23 0.35 0.00 0.00 0.04 0.00 0.00 61.00 61.62 1ssn s PRO 51 Cb -0.12 -1.89 0.00 0.00 0.04 0.00 0.00 34.50 32.53 1ssn s PRO 51 CO -0.06 -1.89 0.00 0.41 0.04 0.00 0.00 177.00 175.50 1ssn n GLY 52 N -2.43 2.52 3.76 0.56 0.00 -1.12 -5.03 105.19 103.45 1ssn n GLY 52 Ca 0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.58 2.65 -0.07 2.61 -1.32 -1.26 -4.73 115.64 110.95 1ssn s THR 53 Ca 0.00 0.45 -0.30 0.00 -1.21 0.00 0.00 61.69 60.63 1ssn s THR 53 Cb 0.00 -3.21 -0.03 0.00 -1.51 0.00 0.00 72.50 67.75 1ssn s THR 53 CO 0.00 -0.04 1.25 -0.89 -2.21 0.00 0.00 174.62 172.72 1ssn s THR 54 N -1.51 4.17 -0.30 5.08 2.01 -1.26 -2.32 115.64 121.50 1ssn s THR 54 Ca 0.72 1.49 0.01 0.00 0.31 0.00 0.00 61.69 64.22 1ssn s THR 54 Cb -0.32 -3.96 0.09 0.00 0.01 0.00 0.00 72.50 68.32 1ssn s THR 54 CO 0.37 -0.03 0.05 -0.22 -0.69 0.00 0.00 174.62 174.10 1ssn s LEU 55 N 2.48 3.29 0.00 4.42 1.98 -0.23 -4.84 118.68 125.78 1ssn s LEU 55 Ca 0.57 -1.73 0.05 0.00 -2.89 0.00 0.00 54.13 50.12 1ssn s LEU 55 Cb -0.25 -1.23 -0.02 0.00 0.66 0.00 0.00 46.19 45.35 1ssn s LEU 55 CO 0.21 -0.36 0.17 1.07 -1.89 0.00 0.00 176.35 175.55 1ssn n THR 56 N 4.58 0.00 0.33 3.68 5.66 -1.26 -3.76 114.28 123.51 1ssn n THR 56 Ca -0.02 -1.50 -0.19 0.00 -3.05 0.00 0.00 64.05 59.30 1ssn n THR 56 Cb 0.42 0.74 -0.10 0.00 -1.55 0.00 0.00 70.33 69.85 1ssn n THR 56 CO 0.00 0.00 0.00 0.50 -3.05 0.00 0.00 175.07 172.52 1ssn h LYS 57 N 0.00 -1.02 -0.17 1.09 3.11 -1.79 -2.14 116.57 115.65 1ssn h LYS 57 Ca -0.15 0.07 -0.09 0.00 -2.81 0.00 0.00 60.65 57.67 1ssn h LYS 57 Cb 0.74 0.23 -0.01 0.00 -1.00 0.00 0.00 32.23 32.19 1ssn h LYS 57 CO 0.21 -0.68 -0.31 1.05 -2.81 0.00 0.00 179.45 176.92 1ssn h GLU 58 N -1.06 0.33 0.75 1.90 -0.00 -1.93 -1.36 114.58 113.21 1ssn h GLU 58 Ca -0.07 -0.13 -0.04 0.00 -0.00 0.00 0.00 59.36 59.12 1ssn h GLU 58 Cb 0.90 -0.02 0.01 0.00 -0.00 0.00 0.00 28.75 29.64 1ssn h GLU 58 CO -0.02 0.61 -0.36 0.87 -0.00 0.00 0.00 179.01 180.11 1ssn h LYS 59 N 0.29 -0.97 -0.11 1.06 1.79 -1.91 -3.32 116.57 113.41 1ssn h LYS 59 Ca 0.04 0.07 -0.07 0.00 -2.18 0.00 0.00 60.65 58.50 1ssn h LYS 59 Cb 0.69 0.22 -0.01 0.00 -1.58 0.00 0.00 32.23 31.55 1ssn h LYS 59 CO 0.05 -0.65 -0.25 0.97 -1.08 0.00 0.00 179.45 178.50 1ssn h ILE 60 N -1.15 1.23 0.29 1.86 -0.00 -1.35 -3.03 117.51 115.36 1ssn h ILE 60 Ca -0.10 -1.07 -0.00 0.00 -0.00 0.00 0.00 64.86 63.68 1ssn h ILE 60 Cb 0.77 1.43 -0.02 0.00 -0.00 0.00 0.00 36.82 38.99 1ssn h ILE 60 CO 0.17 0.32 -0.39 -0.08 -0.00 0.00 0.00 178.15 178.17 1ssn h GLU 61 N 0.18 -0.68 -0.28 2.19 4.81 -1.34 -0.67 114.58 118.79 1ssn h GLU 61 Ca 0.03 0.05 -0.09 0.00 -0.13 0.00 0.00 59.36 59.21 1ssn h GLU 61 Cb 0.55 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 30.07 1ssn h GLU 61 CO 0.04 -0.46 -0.22 0.10 -0.73 0.00 0.00 179.01 177.74 1ssn h TYR 62 N -0.71 0.58 -0.25 0.92 -0.00 -1.67 -2.82 116.97 113.03 1ssn h TYR 62 Ca -0.03 -0.12 -0.02 0.00 0.00 0.00 0.00 58.73 58.56 1ssn h TYR 62 Cb 0.64 -0.15 -0.01 0.00 0.00 0.00 0.00 36.73 37.21 1ssn h TYR 62 CO -0.28 0.71 0.09 -0.92 -0.00 0.00 0.00 178.16 177.76 1ssn h TYR 63 N 0.47 0.39 -0.03 0.10 3.20 -1.37 -2.47 116.97 117.26 1ssn h TYR 63 Ca 0.07 -0.03 -0.16 0.00 3.14 0.00 0.00 58.73 61.75 1ssn h TYR 63 Cb 0.64 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.78 1ssn h TYR 63 CO 0.02 0.42 -0.71 -0.24 -1.64 0.00 0.00 178.16 176.02 1ssn h VAL 64 N 0.25 1.45 -0.28 1.81 3.04 -1.17 -2.47 116.25 118.88 1ssn h VAL 64 Ca 0.08 -2.27 0.03 0.00 -1.01 0.00 0.00 66.70 63.53 1ssn h VAL 64 Cb 0.21 2.21 -0.01 0.00 -2.01 0.00 0.00 31.29 31.69 1ssn h VAL 64 CO -0.00 0.66 0.19 -0.33 -1.01 0.00 0.00 177.57 177.07 1ssn h GLU 65 N 0.10 0.24 0.03 4.17 5.08 -1.33 -1.47 114.58 121.40 1ssn h GLU 65 Ca -0.02 -0.01 -0.26 0.00 -1.00 0.00 0.00 59.36 58.07 1ssn h GLU 65 Cb 1.25 -0.05 0.02 0.00 0.50 0.00 0.00 28.75 30.47 1ssn h GLU 65 CO 0.10 0.16 -1.07 -1.49 -1.00 0.00 0.00 179.01 175.71 1ssn h TRP 66 N 0.24 0.87 0.66 4.33 -0.00 -1.23 -3.30 115.95 117.52 1ssn h TRP 66 Ca 0.12 -0.50 -0.03 0.00 -0.00 0.00 0.00 58.89 58.48 1ssn h TRP 66 Cb 0.16 -0.09 -0.00 0.00 -0.00 0.00 0.00 29.16 29.23 1ssn h TRP 66 CO -0.00 1.33 -0.39 0.00 -0.00 0.00 0.00 178.44 179.39 1ssn h ALA 67 N 0.50 -1.21 0.00 1.49 0.00 -0.82 -2.91 119.26 116.30 1ssn h ALA 67 Ca -0.13 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 1ssn h ALA 67 Cb 1.72 0.48 -0.00 0.00 0.00 0.00 0.00 17.79 19.99 1ssn h ALA 67 CO 0.20 -1.17 -0.08 1.37 0.00 0.00 0.00 179.25 179.57 1ssn h LEU 68 N -0.97 0.00 -5.69 0.00 -0.00 -1.65 -3.35 115.31 103.65 1ssn h LEU 68 Ca -0.09 0.00 -0.70 0.00 -0.00 0.00 0.00 57.88 57.09 1ssn h LEU 68 Cb 0.77 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.41 1ssn h LEU 68 CO 0.10 0.08 3.33 -0.67 -0.00 0.00 0.00 178.44 181.28 1ssn n ASP 69 N -3.55 5.54 -2.67 0.17 2.03 -1.10 -1.96 116.55 115.01 1ssn n ASP 69 Ca -0.02 -2.77 -0.05 0.00 0.52 0.00 0.00 54.79 52.47 1ssn n ASP 69 Cb 0.20 -1.62 0.05 0.00 -0.72 0.00 0.00 41.12 39.03 1ssn n ASP 69 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1ssn n ALA 70 N 5.16 -0.66 0.11 -1.67 0.00 -1.26 -4.77 120.51 117.43 1ssn n ALA 70 Ca 0.60 -0.83 0.00 0.00 0.00 0.00 0.00 53.44 53.22 1ssn n ALA 70 Cb 0.34 -1.01 0.00 0.00 0.00 0.00 0.00 19.45 18.78 1ssn n ALA 70 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1ssn n THR 71 N -0.56 0.00 -0.04 0.00 -2.24 -1.25 -4.89 114.28 105.30 1ssn n THR 71 Ca -0.16 0.00 -0.04 0.00 -2.27 0.00 0.00 64.05 61.58 1ssn n THR 71 Cb 0.74 -0.38 -0.01 0.00 -2.10 0.00 0.00 70.33 68.58 1ssn n THR 71 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ssn n ALA 72 N -3.26 0.61 -3.21 6.98 0.00 -1.26 -3.29 120.51 117.08 1ssn n ALA 72 Ca 0.00 -0.50 -0.06 0.00 0.00 0.00 0.00 53.44 52.88 1ssn n ALA 72 Cb 0.00 0.02 0.01 0.00 0.00 0.00 0.00 19.45 19.48 1ssn n ALA 72 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 1ssn n TYR 73 N -3.46 -2.77 -2.58 0.00 9.36 -1.26 -4.71 117.16 111.73 1ssn n TYR 73 Ca -0.07 1.05 -0.14 0.00 3.32 0.00 0.00 57.90 62.06 1ssn n TYR 73 Cb 0.25 -3.89 0.02 0.00 -0.63 0.00 0.00 39.34 35.09 1ssn n TYR 73 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 1ssn n LYS 74 N -2.08 2.07 -2.08 2.98 5.02 -1.26 -4.95 118.16 117.85 1ssn n LYS 74 Ca -0.06 -3.71 0.00 0.00 -2.02 0.00 0.00 58.31 52.52 1ssn n LYS 74 Cb 0.54 -1.66 0.00 0.00 -0.02 0.00 0.00 35.03 33.89 1ssn n LYS 74 CO 0.00 0.00 0.00 -1.91 -0.52 0.00 0.00 177.40 174.97 1ssn n GLU 75 N -0.31 -4.41 -3.72 1.97 2.13 -1.26 -4.77 120.64 110.27 1ssn n GLU 75 Ca 0.20 3.27 -0.37 0.00 0.66 0.00 0.00 57.16 60.92 1ssn n GLU 75 Cb 0.79 -3.97 -0.11 0.00 0.27 0.00 0.00 31.44 28.42 1ssn n GLU 75 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1ssn s PHE 76 N -0.49 3.54 -0.77 4.31 -0.71 -1.26 -3.32 117.98 119.29 1ssn s PHE 76 Ca 0.00 -2.30 -0.26 0.00 -1.04 0.00 0.00 56.93 53.33 1ssn s PHE 76 Cb 0.00 -3.29 0.04 0.00 -1.21 0.00 0.00 43.02 38.56 1ssn s PHE 76 CO 0.00 -0.97 1.26 0.50 -1.34 0.00 0.00 175.22 174.66 1ssn s ARG 77 N 1.13 3.24 -0.75 1.99 6.06 -0.55 -4.92 118.95 125.15 1ssn s ARG 77 Ca 0.08 -0.47 -0.26 0.00 -2.50 0.00 0.00 55.73 52.59 1ssn s ARG 77 Cb -0.23 -4.36 -0.01 0.00 0.06 0.00 0.00 34.95 30.41 1ssn s ARG 77 CO -0.03 -2.11 1.69 0.08 -2.50 0.00 0.00 175.30 172.43 1ssn s VAL 78 N 5.35 3.53 0.02 7.11 1.01 -1.26 -1.37 120.40 134.80 1ssn s VAL 78 Ca 0.35 0.03 -0.21 0.00 0.00 0.00 0.00 61.98 62.15 1ssn s VAL 78 Cb -0.08 -4.33 -0.17 0.00 0.00 0.00 0.00 36.38 31.81 1ssn s VAL 78 CO 0.11 -1.27 1.27 1.62 0.00 0.00 0.00 175.10 176.82 1ssn h VAL 79 N 6.74 1.39 -4.15 2.92 3.04 -1.82 -3.47 116.25 120.90 1ssn h VAL 79 Ca -0.14 -1.51 -0.22 0.00 -1.01 0.00 0.00 66.70 63.82 1ssn h VAL 79 Cb 1.09 2.10 -0.15 0.00 -2.01 0.00 0.00 31.29 32.31 1ssn h VAL 79 CO 1.26 0.44 -0.66 -1.61 -1.01 0.00 0.00 177.57 175.99 1ssn s GLU 80 N -3.98 0.97 0.11 4.17 0.41 -1.21 -5.05 118.70 114.12 1ssn s GLU 80 Ca -0.14 -1.45 -0.22 0.00 -0.41 0.00 0.00 54.97 52.75 1ssn s GLU 80 Cb 0.04 0.04 0.06 0.00 -1.78 0.00 0.00 34.13 32.49 1ssn s GLU 80 CO 0.76 -0.19 0.54 -0.48 -0.49 0.00 0.00 175.26 175.40 1ssn s LEU 81 N -3.08 -0.23 -0.24 1.80 0.05 -1.26 -1.37 118.68 114.35 1ssn s LEU 81 Ca 0.22 0.00 -0.20 0.00 0.05 0.00 0.00 54.13 54.21 1ssn s LEU 81 Cb 0.07 2.31 -0.02 0.00 -2.05 0.00 0.00 46.19 46.50 1ssn s LEU 81 CO 0.01 -0.87 0.60 -1.81 -0.55 0.00 0.00 176.35 173.74 1ssn s ASP 82 N -2.51 6.58 0.13 1.48 1.11 -1.17 -4.97 116.67 117.32 1ssn s ASP 82 Ca -0.01 0.70 -0.11 0.00 0.18 0.00 0.00 52.55 53.32 1ssn s ASP 82 Cb -0.00 -2.33 -0.08 0.00 1.07 0.00 0.00 42.92 41.59 1ssn s ASP 82 CO -0.09 -0.31 1.40 1.55 1.18 0.00 0.00 175.17 178.89 1ssn h PRO 83 N 7.78 0.82 -5.93 8.23 0.13 -2.00 -3.37 132.00 137.66 1ssn h PRO 83 Ca -0.29 -0.55 -0.64 0.00 -0.87 0.00 0.00 66.00 63.65 1ssn h PRO 83 Cb 1.13 0.08 -0.08 0.00 0.13 0.00 0.00 31.00 32.26 1ssn h PRO 83 CO 0.76 1.18 1.91 -1.12 -0.23 0.00 0.00 178.00 180.50 1ssn s SER 84 N -6.98 6.64 0.16 1.44 0.01 -1.26 -4.68 113.70 109.03 1ssn s SER 84 Ca -0.10 -2.06 -0.32 0.00 1.31 0.00 0.00 55.95 54.78 1ssn s SER 84 Cb 0.10 -2.58 -0.10 0.00 0.21 0.00 0.00 66.02 63.65 1ssn s SER 84 CO 0.89 -1.37 1.58 0.00 0.41 0.00 0.00 173.24 174.75 1ssn s ALA 85 N 4.80 3.78 -0.15 1.44 0.00 -1.26 -4.65 121.76 125.72 1ssn s ALA 85 Ca 0.52 1.38 -0.08 0.00 0.00 0.00 0.00 51.96 53.78 1ssn s ALA 85 Cb 0.02 -3.63 -0.04 0.00 0.00 0.00 0.00 23.12 19.47 1ssn s ALA 85 CO 0.02 -0.80 0.13 -1.59 0.00 0.00 0.00 175.76 173.52 1ssn s LYS 86 N 1.22 3.70 -0.15 0.00 -2.85 -1.26 -1.63 119.74 118.77 1ssn s LYS 86 Ca 0.71 -0.17 0.00 0.00 -1.00 0.00 0.00 55.97 55.51 1ssn s LYS 86 Cb -0.44 -3.26 0.02 0.00 -2.06 0.00 0.00 37.83 32.09 1ssn s LYS 86 CO 0.31 0.60 -0.14 0.42 0.10 0.00 0.00 175.35 176.64 1ssn s ILE 87 N -0.52 1.58 -0.54 3.79 1.09 -0.62 -3.70 121.20 122.27 1ssn s ILE 87 Ca 0.12 -0.64 0.02 0.00 -1.10 0.00 0.00 60.65 59.05 1ssn s ILE 87 Cb -0.12 -1.48 0.14 0.00 -1.06 0.00 0.00 42.46 39.94 1ssn s ILE 87 CO 0.02 0.46 0.30 -1.61 -0.10 0.00 0.00 174.94 174.01 1ssn s GLU 88 N 1.46 2.12 -0.87 2.79 8.01 -1.00 -1.88 118.70 129.33 1ssn s GLU 88 Ca 0.04 -2.57 -0.25 0.00 0.01 0.00 0.00 54.97 52.20 1ssn s GLU 88 Cb -0.13 -3.43 0.02 0.00 -4.31 0.00 0.00 34.13 26.28 1ssn s GLU 88 CO -0.10 -1.12 1.53 0.14 0.01 0.00 0.00 175.26 175.72 1ssn s VAL 89 N -0.18 3.71 -0.89 2.63 -7.23 -1.14 -2.09 120.40 115.21 1ssn s VAL 89 Ca 0.17 -0.24 -0.18 0.00 -1.81 0.00 0.00 61.98 59.92 1ssn s VAL 89 Cb -0.24 -4.71 0.15 0.00 0.56 0.00 0.00 36.38 32.14 1ssn s VAL 89 CO -0.01 -1.63 1.03 -0.89 -0.31 0.00 0.00 175.10 173.29 1ssn s THR 90 N 6.55 4.91 -0.77 5.32 2.01 -0.45 -3.33 115.64 129.89 1ssn s THR 90 Ca 0.49 -1.72 -0.17 0.00 0.31 0.00 0.00 61.69 60.60 1ssn s THR 90 Cb -0.05 -4.70 0.15 0.00 0.01 0.00 0.00 72.50 67.91 1ssn s THR 90 CO 0.02 -1.39 0.85 -0.72 -0.69 0.00 0.00 174.62 172.70 1ssn s TYR 91 N 2.18 3.27 -1.42 4.92 -0.85 -1.24 -1.53 117.35 122.68 1ssn s TYR 91 Ca 0.29 -1.41 -0.08 0.00 -0.52 0.00 0.00 57.07 55.34 1ssn s TYR 91 Cb -0.07 -4.04 0.06 0.00 0.38 0.00 0.00 41.96 38.29 1ssn s TYR 91 CO -0.08 -1.26 2.47 2.48 -1.52 0.00 0.00 175.55 177.63 1ssn n TYR 92 N 5.68 2.68 -3.25 -3.49 4.11 -1.25 -3.34 117.16 118.29 1ssn n TYR 92 Ca 0.08 -2.91 -0.45 0.00 -0.00 0.00 0.00 57.90 54.62 1ssn n TYR 92 Cb 0.46 -2.12 0.00 0.00 -0.00 0.00 0.00 39.34 37.68 1ssn n TYR 92 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.86 173.39 1ssn n ASP 93 N 3.02 5.61 -4.58 9.48 -0.08 -1.26 -4.08 116.55 124.66 1ssn n ASP 93 Ca 0.63 -3.08 -0.40 0.00 -1.51 0.00 0.00 54.79 50.42 1ssn n ASP 93 Cb 0.27 -1.38 -0.01 0.00 2.34 0.00 0.00 41.12 42.34 1ssn n ASP 93 CO 0.00 0.00 0.00 -0.75 0.12 0.00 0.00 177.20 176.57 1ssn s LYS 94 N -1.23 3.71 0.00 -0.67 2.47 -1.26 -1.80 119.74 120.96 1ssn s LYS 94 Ca 0.32 -1.83 0.00 0.00 -1.56 0.00 0.00 55.97 52.90 1ssn s LYS 94 Cb -0.07 -5.48 0.00 0.00 -1.46 0.00 0.00 37.83 30.82 1ssn s LYS 94 CO -0.05 -2.58 0.00 0.09 0.16 0.00 0.00 175.35 172.98 1ssn n ASN 95 N 9.51 0.00 0.00 1.43 3.02 -1.26 -4.94 115.26 123.02 1ssn n ASN 95 Ca 0.48 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 55.03 1ssn n ASN 95 Cb 0.46 0.04 0.00 0.00 -0.61 0.00 0.00 39.78 39.67 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 -1.64 0.00 -0.08 3.52 0.00 -1.23 -5.00 118.16 113.72 1ssn n LYS 96 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 58.31 58.20 1ssn n LYS 96 Cb 0.00 -0.31 -0.07 0.00 -0.00 0.00 0.00 35.03 34.65 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 0.00 -1.92 -1.58 1.63 -1.86 -3.52 116.57 109.33 1ssn h LYS 97 Ca 0.00 0.00 0.16 0.00 -0.85 0.00 0.00 60.65 59.96 1ssn h LYS 97 Cb 0.00 0.00 -0.09 0.00 -0.60 0.00 0.00 32.23 31.54 1ssn h LYS 97 CO 0.00 0.53 -0.67 1.17 -3.45 0.00 0.00 179.45 177.02 1ssn n LYS 98 N -4.59 -1.88 -1.68 1.90 4.81 -0.74 -4.84 118.16 111.14 1ssn n LYS 98 Ca -0.14 1.52 -0.47 0.00 -0.87 0.00 0.00 58.31 58.36 1ssn n LYS 98 Cb 0.39 -2.12 -0.04 0.00 0.02 0.00 0.00 35.03 33.27 1ssn n LYS 98 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 1ssn n GLU 99 N -3.10 2.25 -3.47 1.64 2.13 -1.21 -4.54 120.64 114.34 1ssn n GLU 99 Ca -0.04 0.82 -0.19 0.00 0.66 0.00 0.00 57.16 58.40 1ssn n GLU 99 Cb 0.36 -2.65 -0.12 0.00 0.27 0.00 0.00 31.44 29.29 1ssn n GLU 99 CO 0.00 0.00 0.00 -2.00 -0.41 0.00 0.00 177.13 174.72 1ssn s GLU 100 N 2.99 0.23 -1.08 5.31 2.12 -1.25 -4.97 118.70 122.05 1ssn s GLU 100 Ca 0.87 -0.00 -0.20 0.00 0.36 0.00 0.00 54.97 56.00 1ssn s GLU 100 Cb -0.66 -1.05 0.08 0.00 0.26 0.00 0.00 34.13 32.76 1ssn s GLU 100 CO 0.46 -0.82 1.45 0.99 -0.54 0.00 0.00 175.26 176.80 1ssn s THR 101 N 2.30 4.21 -0.61 -1.70 2.01 -1.26 -3.71 115.64 116.88 1ssn s THR 101 Ca 0.08 -1.34 -0.22 0.00 0.31 0.00 0.00 61.69 60.52 1ssn s THR 101 Cb -0.15 -5.03 0.07 0.00 0.01 0.00 0.00 72.50 67.40 1ssn s THR 101 CO -0.22 -1.85 0.89 -0.75 -0.69 0.00 0.00 174.62 172.00 1ssn s LYS 102 N 4.08 3.14 0.31 4.92 2.36 -1.21 -4.90 119.74 128.45 1ssn s LYS 102 Ca 0.45 -0.80 -0.26 0.00 -2.55 0.00 0.00 55.97 52.81 1ssn s LYS 102 Cb -0.00 -4.19 -0.10 0.00 -1.05 0.00 0.00 37.83 32.49 1ssn s LYS 102 CO -0.05 -1.66 0.93 -1.54 1.55 0.00 0.00 175.35 174.58 1ssn s SER 103 N 3.42 7.33 -0.26 1.43 1.04 -1.26 -2.87 113.70 122.53 1ssn s SER 103 Ca 0.21 1.81 -0.21 0.00 0.48 0.00 0.00 55.95 58.25 1ssn s SER 103 Cb -0.17 -2.57 0.07 0.00 0.10 0.00 0.00 66.02 63.45 1ssn s SER 103 CO 0.11 -0.05 0.67 0.72 0.98 0.00 0.00 173.24 175.68 1ssn s PHE 104 N -1.59 -0.83 0.68 5.02 -0.71 -0.79 -4.99 117.98 114.76 1ssn s PHE 104 Ca 0.49 1.89 -0.11 0.00 -1.04 0.00 0.00 56.93 58.16 1ssn s PHE 104 Cb -0.19 0.36 -0.01 0.00 -1.21 0.00 0.00 43.02 41.97 1ssn s PHE 104 CO 0.24 -0.40 1.06 -1.25 -1.34 0.00 0.00 175.22 173.53 1ssn s PRO 105 N 0.74 3.12 0.17 1.99 0.04 -1.26 -1.59 135.00 138.21 1ssn s PRO 105 Ca -0.03 0.70 -0.04 0.00 0.04 0.00 0.00 61.00 61.67 1ssn s PRO 105 Cb -0.05 -2.03 -0.05 0.00 0.04 0.00 0.00 34.50 32.41 1ssn s PRO 105 CO -0.05 -0.90 0.40 -1.50 0.04 0.00 0.00 177.00 174.99 1ssn s ILE 106 N -3.20 5.16 -0.41 0.56 1.10 -0.65 -4.93 121.20 118.83 1ssn s ILE 106 Ca 0.57 -0.06 -0.24 0.00 -0.51 0.00 0.00 60.65 60.41 1ssn s ILE 106 Cb -0.12 -3.66 0.02 0.00 0.15 0.00 0.00 42.46 38.85 1ssn s ILE 106 CO 0.54 -0.06 0.84 0.42 -2.11 0.00 0.00 174.94 174.57 1ssn s THR 107 N -1.76 4.63 0.49 4.00 -4.23 -1.26 -4.68 115.64 112.82 1ssn s THR 107 Ca 0.41 0.77 0.37 0.00 -1.18 0.00 0.00 61.69 62.06 1ssn s THR 107 Cb -0.12 -4.31 0.39 0.00 1.34 0.00 0.00 72.50 69.80 1ssn s THR 107 CO 0.26 -0.62 2.22 1.05 -0.54 0.00 0.00 174.62 176.99 1ssn h GLU 108 N 8.76 0.00 -0.52 3.99 4.11 -1.97 -2.65 114.58 126.30 1ssn h GLU 108 Ca -0.24 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.17 1ssn h GLU 108 Cb 1.09 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.31 1ssn h GLU 108 CO 0.96 0.03 0.27 1.57 0.07 0.00 0.00 179.01 181.91 1ssn h LYS 109 N 0.00 0.74 0.00 1.06 2.10 -2.00 -3.38 116.57 115.10 1ssn h LYS 109 Ca -0.00 -0.10 0.00 0.00 -2.00 0.00 0.00 60.65 58.55 1ssn h LYS 109 Cb 0.18 -0.14 0.00 0.00 -0.90 0.00 0.00 32.23 31.37 1ssn h LYS 109 CO 0.00 0.60 0.00 0.41 -2.00 0.00 0.00 179.45 178.46 1ssn n GLY 110 N -0.96 3.07 3.70 0.07 0.00 -1.00 -5.03 105.19 105.04 1ssn n GLY 110 Ca 0.02 -0.03 -0.09 0.00 0.00 0.00 0.00 46.02 45.92 1ssn n GLY 110 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1ssn s PHE 111 N -0.52 -0.25 0.03 1.61 5.36 -1.25 -4.82 117.98 118.14 1ssn s PHE 111 Ca 0.00 -0.13 0.04 0.00 -0.96 0.00 0.00 56.93 55.88 1ssn s PHE 111 Cb 0.00 0.62 -0.02 0.00 -0.34 0.00 0.00 43.02 43.28 1ssn s PHE 111 CO 0.00 -1.10 -0.12 0.08 -1.46 0.00 0.00 175.22 172.62 1ssn s VAL 112 N -3.87 0.92 -0.07 3.12 1.01 -1.26 -1.07 120.40 119.18 1ssn s VAL 112 Ca 0.09 -0.83 -0.30 0.00 0.00 0.00 0.00 61.98 60.94 1ssn s VAL 112 Cb -0.04 -0.84 -0.08 0.00 0.00 0.00 0.00 36.38 35.42 1ssn s VAL 112 CO 0.01 0.01 2.06 0.52 0.00 0.00 0.00 175.10 177.70 1ssn n VAL 113 N 2.12 0.59 0.00 2.92 0.31 -0.98 -4.83 118.33 118.47 1ssn n VAL 113 Ca -0.17 -0.25 0.00 0.00 -0.01 0.00 0.00 64.34 63.91 1ssn n VAL 113 Cb 0.55 -2.34 0.00 0.00 -0.91 0.00 0.00 33.84 31.14 1ssn n VAL 113 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 1ssn n PRO 114 N 7.90 0.00 -3.74 5.55 -0.04 -1.26 -2.80 135.00 140.61 1ssn n PRO 114 Ca 0.24 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.66 1ssn n PRO 114 Cb 0.41 0.00 -0.01 0.00 -0.04 0.00 0.00 33.50 33.85 1ssn n PRO 114 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1ssn s ASP 115 N -1.18 -0.20 0.00 3.54 2.15 -1.26 -4.58 116.67 115.14 1ssn s ASP 115 Ca 0.00 -0.38 0.00 0.00 0.43 0.00 0.00 52.55 52.60 1ssn s ASP 115 Cb 0.00 0.50 0.00 0.00 -0.30 0.00 0.00 42.92 43.12 1ssn s ASP 115 CO 0.00 -0.91 0.61 0.00 -0.17 0.00 0.00 175.17 174.70 1ssn n LEU 116 N -0.45 0.74 0.00 -1.34 -0.00 -1.26 -4.97 117.00 109.71 1ssn n LEU 116 Ca -0.06 -0.37 0.00 0.00 -0.00 0.00 0.00 56.01 55.58 1ssn n LEU 116 Cb 0.61 -0.37 0.00 0.00 -0.00 0.00 0.00 43.42 43.66 1ssn n LEU 116 CO 0.13 0.18 0.00 -0.24 -0.00 0.00 0.00 177.39 177.47 1ssn n SER 117 N -0.11 0.00 0.00 1.45 2.88 -1.26 -4.25 113.62 112.32 1ssn n SER 117 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1ssn n SER 117 Cb 0.18 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.64 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 0.00 -1.46 2.13 -1.26 -4.99 120.64 115.06 1ssn n GLU 118 Ca 0.00 0.00 0.09 0.00 0.66 0.00 0.00 57.16 57.91 1ssn n GLU 118 Cb 0.00 0.00 0.51 0.00 0.27 0.00 0.00 31.44 32.22 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 -2.17 0.00 -4.14 4.31 1.44 -1.26 -4.78 115.22 108.62 1ssn n HIS 119 Ca 0.00 0.00 -0.07 0.00 -2.01 0.00 0.00 57.72 55.64 1ssn n HIS 119 Cb 0.00 -0.02 -0.02 0.00 0.12 0.00 0.00 29.99 30.07 1ssn n HIS 119 CO 0.00 0.00 0.00 0.44 -2.81 0.00 0.00 176.34 173.97 1ssn n ILE 120 N -1.02 0.00 0.00 0.61 -5.35 -1.26 -4.86 119.36 107.48 1ssn n ILE 120 Ca 0.13 -0.74 0.00 0.00 -0.27 0.00 0.00 62.75 61.86 1ssn n ILE 120 Cb 0.06 0.30 0.00 0.00 -1.74 0.00 0.00 39.64 38.26 1ssn n ILE 120 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 1ssn n LYS 121 N -0.26 0.00 -3.63 6.28 4.81 -1.26 -5.00 118.16 119.10 1ssn n LYS 121 Ca -0.01 0.00 -0.28 0.00 -0.87 0.00 0.00 58.31 57.16 1ssn n LYS 121 Cb 0.19 -0.47 -0.10 0.00 0.02 0.00 0.00 35.03 34.67 1ssn n LYS 121 CO 0.00 0.00 0.00 0.27 1.17 0.00 0.00 177.40 178.84 1ssn n ASN 122 N -2.38 3.46 -4.77 3.14 0.23 -1.26 -4.74 115.26 108.95 1ssn n ASN 122 Ca 0.00 -3.35 -0.40 0.00 -0.53 0.00 0.00 54.58 50.31 1ssn n ASN 122 Cb 0.23 -0.71 -0.02 0.00 -2.08 0.00 0.00 39.78 37.20 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 -2.04 4.30 -0.83 -0.53 0.04 -1.26 -3.95 135.00 130.73 1ssn s PRO 123 Ca 0.33 2.03 0.01 0.00 0.04 0.00 0.00 61.00 63.41 1ssn s PRO 123 Cb 0.06 -2.97 0.20 0.00 0.04 0.00 0.00 34.50 31.84 1ssn s PRO 123 CO -0.08 -0.16 0.69 0.41 0.04 0.00 0.00 177.00 177.89 1ssn n GLY 124 N 0.83 4.12 3.56 0.56 0.00 -0.58 -3.02 105.19 110.65 1ssn n GLY 124 Ca 0.01 -2.60 -0.27 0.00 0.00 0.00 0.00 46.02 43.16 1ssn n GLY 124 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1ssn s PHE 125 N -1.47 1.55 -0.72 1.61 0.40 -1.09 -1.34 117.98 116.92 1ssn s PHE 125 Ca 0.27 1.06 -0.24 0.00 -0.60 0.00 0.00 56.93 57.43 1ssn s PHE 125 Cb -0.05 -3.87 0.06 0.00 0.51 0.00 0.00 43.02 39.67 1ssn s PHE 125 CO -0.14 -1.89 1.10 -0.80 0.70 0.00 0.00 175.22 174.19 1ssn s ASN 126 N 9.10 6.22 -0.74 1.36 0.01 -0.89 -1.92 114.94 128.08 1ssn s ASN 126 Ca 0.77 -0.94 -0.05 0.00 -0.71 0.00 0.00 52.86 51.93 1ssn s ASN 126 Cb -0.10 -2.47 0.01 0.00 0.41 0.00 0.00 41.25 39.10 1ssn s ASN 126 CO 0.08 -1.53 2.81 -0.11 -1.51 0.00 0.00 177.10 176.84 1ssn n LEU 127 N 8.18 6.95 -4.32 0.60 -0.00 -0.85 -2.38 117.00 125.17 1ssn n LEU 127 Ca 0.02 -4.20 -0.46 0.00 -0.00 0.00 0.00 56.01 51.38 1ssn n LEU 127 Cb 0.47 -1.33 -0.05 0.00 -0.00 0.00 0.00 43.42 42.51 1ssn n LEU 127 CO 0.65 1.86 0.21 -0.63 -0.00 0.00 0.00 177.39 179.48 1ssn s ILE 128 N -1.03 5.17 -0.08 1.96 1.01 -1.24 -4.05 121.20 122.93 1ssn s ILE 128 Ca 0.60 -1.48 -0.02 0.00 0.00 0.00 0.00 60.65 59.75 1ssn s ILE 128 Cb 0.30 -4.38 -0.03 0.00 0.01 0.00 0.00 42.46 38.36 1ssn s ILE 128 CO -0.14 -0.93 0.03 -0.89 0.00 0.00 0.00 174.94 173.01 1ssn s THR 129 N 1.70 4.54 -0.09 2.92 2.01 -1.25 -4.67 115.64 120.80 1ssn s THR 129 Ca 0.06 -0.19 -0.28 0.00 0.31 0.00 0.00 61.69 61.58 1ssn s THR 129 Cb -0.28 -2.93 -0.02 0.00 0.01 0.00 0.00 72.50 69.28 1ssn s THR 129 CO 0.03 0.58 0.94 -0.75 -0.69 0.00 0.00 174.62 174.73 1ssn s LYS 130 N -0.99 4.43 0.05 4.92 2.36 -1.26 -1.93 119.74 127.32 1ssn s LYS 130 Ca 0.14 1.29 0.05 0.00 -2.55 0.00 0.00 55.97 54.90 1ssn s LYS 130 Cb -0.11 -3.52 -0.03 0.00 -1.05 0.00 0.00 37.83 33.12 1ssn s LYS 130 CO 0.04 -0.23 -0.13 0.14 1.55 0.00 0.00 175.35 176.72 1ssn s VAL 131 N 1.72 1.01 -0.16 4.02 -7.23 -0.99 -3.04 120.40 115.74 1ssn s VAL 131 Ca 0.46 -1.14 -0.13 0.00 -1.81 0.00 0.00 61.98 59.36 1ssn s VAL 131 Cb -0.18 -0.97 -0.05 0.00 0.56 0.00 0.00 36.38 35.74 1ssn s VAL 131 CO 0.19 -0.16 0.28 -0.69 -0.31 0.00 0.00 175.10 174.41 1ssn s VAL 132 N -1.12 5.31 -0.27 1.32 1.01 -0.47 -2.29 120.40 123.90 1ssn s VAL 132 Ca -0.02 0.52 0.01 0.00 0.00 0.00 0.00 61.98 62.49 1ssn s VAL 132 Cb -0.09 -3.61 0.08 0.00 0.00 0.00 0.00 36.38 32.75 1ssn s VAL 132 CO 0.02 0.41 0.01 -0.63 0.00 0.00 0.00 175.10 174.90 1ssn s ILE 133 N 0.35 1.41 0.13 2.22 1.01 0.18 -2.50 121.20 124.01 1ssn s ILE 133 Ca 0.16 -1.40 -0.30 0.00 0.00 0.00 0.00 60.65 59.11 1ssn s ILE 133 Cb -0.13 -1.85 -0.07 0.00 0.01 0.00 0.00 42.46 40.42 1ssn s ILE 133 CO 0.04 -0.33 1.27 -0.70 0.00 0.00 0.00 174.94 175.22 1ssn s GLU 134 N 1.40 4.41 -0.86 2.79 2.56 -0.47 -4.33 118.70 124.21 1ssn s GLU 134 Ca 0.01 1.93 -0.25 0.00 0.00 0.00 0.00 54.97 56.66 1ssn s GLU 134 Cb -0.18 -3.26 0.02 0.00 2.00 0.00 0.00 34.13 32.70 1ssn s GLU 134 CO -0.11 -0.26 1.50 -1.59 -0.56 0.00 0.00 175.26 174.23 1ssn s LYS 135 N 0.53 3.20 0.00 4.30 0.00 -1.26 -1.49 119.74 125.02 1ssn s LYS 135 Ca 0.58 -0.49 0.00 0.00 0.00 0.00 0.00 55.97 56.06 1ssn s LYS 135 Cb -0.34 -4.78 0.00 0.00 0.00 0.00 0.00 37.83 32.72 1ssn s LYS 135 CO 0.33 -2.39 0.00 1.17 0.00 0.00 0.00 175.35 174.46