#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ixd s SER 2 N 0.00 5.17 -0.90 1.61 1.04 -1.26 -5.05 113.70 114.31 1ixd s SER 2 Ca 0.00 0.01 -0.20 0.00 0.48 0.00 0.00 55.95 56.25 1ixd s SER 2 Cb 0.00 -1.75 0.11 0.00 0.10 0.00 0.00 66.02 64.48 1ixd s SER 2 CO 0.00 0.23 1.14 -0.55 0.98 0.00 0.00 173.24 175.05 1ixd s SER 3 N -0.01 6.54 0.04 7.02 0.15 -1.26 -4.94 113.70 121.24 1ixd s SER 3 Ca 0.03 -1.81 -0.28 0.00 0.70 0.00 0.00 55.95 54.60 1ixd s SER 3 Cb -0.13 -2.42 0.09 0.00 -1.71 0.00 0.00 66.02 61.85 1ixd s SER 3 CO 0.02 -1.18 0.87 -0.83 1.20 0.00 0.00 173.24 173.32 1ixd s GLY 4 N 3.81 -0.45 0.00 9.45 0.00 -1.26 -5.07 107.32 113.80 1ixd s GLY 4 Ca 0.33 0.82 0.00 0.00 0.00 0.00 0.00 44.72 45.87 1ixd s GLY 4 CO -0.07 0.27 0.00 -1.14 0.00 0.00 0.00 173.10 172.16 1ixd n SER 5 N -0.29 0.00 -4.87 1.64 3.41 -1.26 -5.13 113.62 107.11 1ixd n SER 5 Ca -0.09 0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.22 1ixd n SER 5 Cb 0.62 0.33 -0.02 0.00 -0.26 0.00 0.00 64.21 64.88 1ixd n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1ixd s SER 6 N -2.48 6.46 -0.26 4.04 1.04 -1.26 -5.01 113.70 116.23 1ixd s SER 6 Ca 0.00 1.22 0.05 0.00 0.48 0.00 0.00 55.95 57.69 1ixd s SER 6 Cb 0.00 -2.36 0.17 0.00 0.10 0.00 0.00 66.02 63.92 1ixd s SER 6 CO 0.00 -0.53 1.07 0.61 0.98 0.00 0.00 173.24 175.37 1ixd n GLY 7 N -1.71 0.08 1.57 7.32 0.00 -1.26 -4.95 105.19 106.25 1ixd n GLY 7 Ca 0.03 -0.06 -0.14 0.00 0.00 0.00 0.00 46.02 45.85 1ixd n GLY 7 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ixd n LEU 8 N -0.59 4.96 -2.72 0.99 4.77 -1.26 -4.58 117.00 118.56 1ixd n LEU 8 Ca -0.15 -4.06 -0.05 0.00 -0.03 0.00 0.00 56.01 51.72 1ixd n LEU 8 Cb 0.69 -0.64 0.07 0.00 -2.33 0.00 0.00 43.42 41.21 1ixd n LEU 8 CO -0.09 1.47 0.17 0.00 -1.33 0.00 0.00 177.39 177.61 1ixd n ALA 9 N -1.01 2.65 -3.19 -1.18 0.00 -1.26 -4.97 120.51 111.55 1ixd n ALA 9 Ca 0.41 -2.29 -0.19 0.00 0.00 0.00 0.00 53.44 51.37 1ixd n ALA 9 Cb 1.00 -0.92 -0.03 0.00 0.00 0.00 0.00 19.45 19.50 1ixd n ALA 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ixd n MET 10 N -0.56 0.97 -0.06 0.00 0.00 -1.26 -4.85 117.12 111.36 1ixd n MET 10 Ca 0.02 -3.38 -0.09 0.00 0.00 0.00 0.00 57.70 54.24 1ixd n MET 10 Cb 0.83 -1.67 -0.02 0.00 0.00 0.00 0.00 33.22 32.36 1ixd n MET 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 175.97 174.62 1ixd h PRO 11 N 3.11 0.27 0.13 3.17 0.11 -1.96 -3.29 132.00 133.54 1ixd h PRO 11 Ca 0.10 -0.02 -0.24 0.00 0.11 0.00 0.00 66.00 65.95 1ixd h PRO 11 Cb 0.95 -0.06 0.01 0.00 0.11 0.00 0.00 31.00 32.01 1ixd h PRO 11 CO 0.50 0.18 -1.15 -1.00 -0.21 0.00 0.00 178.00 176.32 1ixd h PRO 12 N 0.28 0.27 0.00 1.05 0.13 -1.99 -3.48 132.00 128.26 1ixd h PRO 12 Ca 0.09 -0.47 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 1ixd h PRO 12 Cb -0.00 0.17 0.00 0.00 0.13 0.00 0.00 31.00 31.30 1ixd h PRO 12 CO -0.05 1.22 0.00 0.41 -0.23 0.00 0.00 178.00 179.36 1ixd n GLY 13 N 1.70 4.72 2.96 1.56 0.00 -1.24 -4.93 105.19 109.96 1ixd n GLY 13 Ca -0.20 -1.50 -0.12 0.00 0.00 0.00 0.00 46.02 44.20 1ixd n GLY 13 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1ixd s ASN 14 N 0.83 -0.06 0.00 1.61 0.01 -1.26 -4.71 114.94 111.35 1ixd s ASN 14 Ca 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 52.86 52.26 1ixd s ASN 14 Cb 0.00 0.16 0.00 0.00 0.41 0.00 0.00 41.25 41.82 1ixd s ASN 14 CO 0.00 -0.05 0.00 -1.20 -1.51 0.00 0.00 177.10 174.34 1ixd n SER 15 N 2.91 0.00 -0.10 -1.22 7.64 -1.26 -1.98 113.62 119.61 1ixd n SER 15 Ca -0.13 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.59 1ixd n SER 15 Cb 0.59 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.71 1ixd n SER 15 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 1ixd n HIS 16 N 0.00 0.00 0.00 1.43 8.25 -1.26 -4.74 115.22 118.90 1ixd n HIS 16 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1ixd n HIS 16 Cb 0.00 -0.73 0.00 0.00 1.12 0.00 0.00 29.99 30.38 1ixd n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1ixd n GLY 17 N 2.34 -0.26 3.51 -1.41 0.00 -0.84 -4.94 105.19 103.58 1ixd n GLY 17 Ca -0.35 -0.23 -0.42 0.00 0.00 0.00 0.00 46.02 45.01 1ixd n GLY 17 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ixd s LEU 18 N 0.00 3.89 0.00 0.99 1.43 -1.25 -4.81 118.68 118.93 1ixd s LEU 18 Ca 0.00 -0.56 0.03 0.00 -1.03 0.00 0.00 54.13 52.57 1ixd s LEU 18 Cb 0.00 -2.65 -0.01 0.00 0.03 0.00 0.00 46.19 43.56 1ixd s LEU 18 CO 0.00 -1.49 0.25 -1.84 0.23 0.00 0.00 176.35 173.50 1ixd n GLU 19 N 8.14 0.36 -1.74 1.70 0.28 -1.26 -4.53 120.64 123.60 1ixd n GLU 19 Ca 0.01 -2.21 -0.42 0.00 -0.16 0.00 0.00 57.16 54.38 1ixd n GLU 19 Cb 0.47 1.91 -0.01 0.00 1.43 0.00 0.00 31.44 35.24 1ixd n GLU 19 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 1ixd n VAL 20 N -0.43 1.30 0.00 3.84 0.31 -1.26 -2.20 118.33 119.89 1ixd n VAL 20 Ca 0.04 -0.33 0.00 0.00 -0.01 0.00 0.00 64.34 64.04 1ixd n VAL 20 Cb 0.42 -1.86 0.00 0.00 -0.91 0.00 0.00 33.84 31.49 1ixd n VAL 20 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1ixd n GLY 21 N 1.68 2.69 3.81 2.92 0.00 -0.81 -4.99 105.19 110.48 1ixd n GLY 21 Ca 0.07 -0.58 -0.34 0.00 0.00 0.00 0.00 46.02 45.17 1ixd n GLY 21 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ixd s SER 22 N 0.11 6.91 0.35 1.61 0.01 -0.94 -4.78 113.70 116.98 1ixd s SER 22 Ca 0.00 1.77 -0.18 0.00 1.31 0.00 0.00 55.95 58.85 1ixd s SER 22 Cb 0.00 -2.55 -0.10 0.00 0.21 0.00 0.00 66.02 63.58 1ixd s SER 22 CO 0.00 -0.38 0.81 -0.76 0.41 0.00 0.00 173.24 173.32 1ixd s LEU 23 N -3.01 4.06 -0.10 2.44 1.43 -1.26 -1.67 118.68 120.58 1ixd s LEU 23 Ca 0.61 1.45 -0.22 0.00 -1.03 0.00 0.00 54.13 54.93 1ixd s LEU 23 Cb -0.12 -4.18 0.05 0.00 0.03 0.00 0.00 46.19 41.97 1ixd s LEU 23 CO 0.16 -0.23 0.53 0.00 0.23 0.00 0.00 176.35 177.05 1ixd s ALA 24 N -1.99 -1.36 0.17 4.21 0.00 -1.17 -1.99 121.76 119.64 1ixd s ALA 24 Ca 0.55 1.13 0.07 0.00 0.00 0.00 0.00 51.96 53.72 1ixd s ALA 24 Cb -0.11 -0.30 -0.04 0.00 0.00 0.00 0.00 23.12 22.67 1ixd s ALA 24 CO 0.17 -0.30 0.00 -2.00 0.00 0.00 0.00 175.76 173.63 1ixd s GLU 25 N -0.70 2.43 0.16 0.00 2.12 0.10 -4.13 118.70 118.68 1ixd s GLU 25 Ca -0.08 -1.08 0.09 0.00 0.36 0.00 0.00 54.97 54.26 1ixd s GLU 25 Cb -0.03 -2.38 -0.04 0.00 0.26 0.00 0.00 34.13 31.94 1ixd s GLU 25 CO 0.05 0.46 -0.13 0.08 -0.54 0.00 0.00 175.26 175.18 1ixd s VAL 26 N -1.70 3.03 -0.48 3.70 1.01 -1.26 -0.69 120.40 124.01 1ixd s VAL 26 Ca 0.27 -1.62 -0.18 0.00 0.00 0.00 0.00 61.98 60.45 1ixd s VAL 26 Cb -0.09 -2.46 0.05 0.00 0.00 0.00 0.00 36.38 33.87 1ixd s VAL 26 CO 0.19 -0.03 0.56 -0.75 0.00 0.00 0.00 175.10 175.06 1ixd s LYS 27 N -2.58 3.11 0.00 2.72 2.20 -1.26 -4.88 119.74 119.06 1ixd s LYS 27 Ca 0.22 -0.87 0.00 0.00 -0.36 0.00 0.00 55.97 54.96 1ixd s LYS 27 Cb -0.09 -4.06 0.00 0.00 -1.51 0.00 0.00 37.83 32.17 1ixd s LYS 27 CO 0.13 -1.10 0.00 -1.91 -0.36 0.00 0.00 175.35 172.11 1ixd n GLU 28 N 5.94 0.00 0.10 4.03 0.00 -1.26 -5.09 120.64 124.36 1ixd n GLU 28 Ca -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 57.16 57.02 1ixd n GLU 28 Cb 0.46 0.00 -0.04 0.00 0.00 0.00 0.00 31.44 31.86 1ixd n GLU 28 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.13 176.22 1ixd h ASN 29 N 0.00 -0.28 -3.43 4.31 2.35 -2.06 -3.43 115.58 113.04 1ixd h ASN 29 Ca 0.00 -0.10 -0.56 0.00 -0.55 0.00 0.00 56.30 55.09 1ixd h ASN 29 Cb 0.00 0.07 -0.06 0.00 0.05 0.00 0.00 38.32 38.38 1ixd h ASN 29 CO 0.00 0.21 1.01 -2.16 -1.65 0.00 0.00 177.43 174.84 1ixd s PRO 30 N -2.90 3.61 -0.15 0.81 0.04 -1.26 -4.99 135.00 130.17 1ixd s PRO 30 Ca -0.07 0.72 -0.29 0.00 0.04 0.00 0.00 61.00 61.39 1ixd s PRO 30 Cb 0.00 -3.98 -0.03 0.00 0.04 0.00 0.00 34.50 30.53 1ixd s PRO 30 CO 0.25 -1.52 1.56 -1.25 0.04 0.00 0.00 177.00 176.08 1ixd s PRO 31 N 4.79 4.02 0.10 0.56 0.04 -1.26 -5.00 135.00 138.25 1ixd s PRO 31 Ca 0.54 1.86 -0.00 0.00 0.04 0.00 0.00 61.00 63.45 1ixd s PRO 31 Cb -0.10 -3.97 -0.04 0.00 0.04 0.00 0.00 34.50 30.43 1ixd s PRO 31 CO 0.32 -1.02 -0.01 -0.59 0.04 0.00 0.00 177.00 175.74 1ixd s PHE 32 N 4.45 0.78 -0.04 0.56 -0.12 -1.26 -5.16 117.98 117.18 1ixd s PHE 32 Ca 0.69 -1.07 0.03 0.00 -0.05 0.00 0.00 56.93 56.53 1ixd s PHE 32 Cb -0.27 -0.48 0.00 0.00 -0.63 0.00 0.00 43.02 41.63 1ixd s PHE 32 CO 0.27 -0.34 -0.14 0.71 -0.05 0.00 0.00 175.22 175.66 1ixd s TYR 33 N -3.85 1.42 0.00 3.49 2.02 -1.26 -4.66 117.35 114.51 1ixd s TYR 33 Ca 0.15 -0.40 0.00 0.00 -0.37 0.00 0.00 57.07 56.44 1ixd s TYR 33 Cb 0.07 -0.98 0.00 0.00 -0.40 0.00 0.00 41.96 40.65 1ixd s TYR 33 CO -0.04 -0.15 0.00 0.41 -1.57 0.00 0.00 175.55 174.20 1ixd n GLY 34 N 3.26 2.51 3.08 0.71 0.00 -1.26 -2.96 105.19 110.53 1ixd n GLY 34 Ca -0.19 -1.13 -0.17 0.00 0.00 0.00 0.00 46.02 44.54 1ixd n GLY 34 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ixd s VAL 35 N -2.77 0.77 0.37 1.61 0.11 -1.22 -3.03 120.40 116.24 1ixd s VAL 35 Ca 0.00 -0.89 -0.27 0.00 -2.93 0.00 0.00 61.98 57.89 1ixd s VAL 35 Cb 0.00 -0.74 -0.10 0.00 -1.53 0.00 0.00 36.38 34.02 1ixd s VAL 35 CO 0.00 -0.12 1.31 -0.63 -3.33 0.00 0.00 175.10 172.32 1ixd s ILE 36 N -0.92 2.67 0.04 7.04 1.01 -0.67 -1.73 121.20 128.65 1ixd s ILE 36 Ca -0.03 0.64 0.00 0.00 0.00 0.00 0.00 60.65 61.27 1ixd s ILE 36 Cb -0.08 -3.40 0.00 0.00 0.01 0.00 0.00 42.46 39.00 1ixd s ILE 36 CO 0.01 0.13 0.00 0.54 0.00 0.00 0.00 174.94 175.61 1ixd n ARG 37 N 0.49 0.00 -5.19 2.79 5.12 0.29 -1.92 116.66 118.23 1ixd n ARG 37 Ca 0.02 0.00 -0.31 0.00 -1.93 0.00 0.00 57.85 55.62 1ixd n ARG 37 Cb 0.43 -0.15 -0.17 0.00 -1.16 0.00 0.00 32.46 31.40 1ixd n ARG 37 CO 0.00 0.00 0.00 -0.46 -1.93 0.00 0.00 177.63 175.24 1ixd s TRP 38 N -1.34 2.45 -0.29 -1.55 -0.00 -1.24 -4.63 118.94 112.34 1ixd s TRP 38 Ca 0.00 -0.93 0.03 0.00 -0.00 0.00 0.00 56.10 55.20 1ixd s TRP 38 Cb 0.00 -1.63 0.08 0.00 -0.00 0.00 0.00 33.47 31.91 1ixd s TRP 38 CO 0.00 -0.35 -0.03 0.42 -0.00 0.00 0.00 176.95 176.99 1ixd s ILE 39 N 0.22 1.99 0.00 5.86 1.01 -1.26 0.74 121.20 129.77 1ixd s ILE 39 Ca -0.14 -1.78 0.00 0.00 0.00 0.00 0.00 60.65 58.72 1ixd s ILE 39 Cb -0.17 -2.28 0.00 0.00 0.01 0.00 0.00 42.46 40.02 1ixd s ILE 39 CO 0.07 -0.28 0.00 0.61 0.00 0.00 0.00 174.94 175.34 1ixd n GLY 40 N 4.44 1.62 2.92 6.18 0.00 -1.17 -4.93 105.19 114.27 1ixd n GLY 40 Ca -0.07 -0.92 -0.29 0.00 0.00 0.00 0.00 46.02 44.75 1ixd n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ixd s GLN 41 N -1.64 1.63 0.91 1.61 -0.21 -1.26 -1.34 119.66 119.37 1ixd s GLN 41 Ca 0.00 -0.59 -0.11 0.00 0.02 0.00 0.00 55.36 54.68 1ixd s GLN 41 Cb 0.00 -2.10 0.10 0.00 1.00 0.00 0.00 33.01 32.01 1ixd s GLN 41 CO 0.00 -0.42 0.91 -2.30 -2.12 0.00 0.00 175.29 171.37 1ixd n PRO 42 N 4.82 -0.33 -2.16 2.91 -0.02 -1.26 -4.84 135.00 134.13 1ixd n PRO 42 Ca -0.13 -0.04 -0.30 0.00 -2.02 0.00 0.00 63.50 61.02 1ixd n PRO 42 Cb 0.48 -2.21 -0.05 0.00 -0.02 0.00 0.00 33.50 31.70 1ixd n PRO 42 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1ixd s PRO 43 N -4.24 2.77 0.00 0.52 0.04 -1.26 -3.34 135.00 129.49 1ixd s PRO 43 Ca 0.64 -0.69 0.00 0.00 0.04 0.00 0.00 61.00 61.00 1ixd s PRO 43 Cb -0.23 -5.17 0.00 0.00 0.04 0.00 0.00 34.50 29.14 1ixd s PRO 43 CO 0.60 -3.27 0.00 0.41 0.04 0.00 0.00 177.00 174.78 1ixd n GLY 44 N 6.57 1.40 3.05 0.56 0.00 -1.26 -5.10 105.19 110.41 1ixd n GLY 44 Ca 0.40 -0.05 -0.32 0.00 0.00 0.00 0.00 46.02 46.05 1ixd n GLY 44 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 1ixd s LEU 45 N 0.00 2.96 -0.44 0.99 2.34 -1.21 -5.08 118.68 118.23 1ixd s LEU 45 Ca 0.00 -1.17 -0.28 0.00 0.06 0.00 0.00 54.13 52.73 1ixd s LEU 45 Cb 0.00 -1.45 0.00 0.00 -0.56 0.00 0.00 46.19 44.18 1ixd s LEU 45 CO 0.00 -0.16 1.55 0.21 -1.06 0.00 0.00 176.35 176.89 1ixd s ASN 46 N 1.21 6.08 -0.30 1.48 2.47 -1.26 -4.08 114.94 120.54 1ixd s ASN 46 Ca -0.05 0.77 -0.14 0.00 0.42 0.00 0.00 52.86 53.87 1ixd s ASN 46 Cb -0.18 -2.54 0.15 0.00 -1.45 0.00 0.00 41.25 37.23 1ixd s ASN 46 CO -0.07 -1.65 0.88 -1.83 -3.72 0.00 0.00 177.10 170.71 1ixd s GLU 47 N 5.44 0.39 -0.56 0.43 -1.05 -1.26 -5.10 118.70 116.99 1ixd s GLU 47 Ca 0.64 0.95 -0.26 0.00 -0.15 0.00 0.00 54.97 56.15 1ixd s GLU 47 Cb -0.15 0.54 -0.05 0.00 -0.44 0.00 0.00 34.13 34.03 1ixd s GLU 47 CO 0.30 -0.13 2.17 0.08 0.95 0.00 0.00 175.26 178.63 1ixd s VAL 48 N 2.50 3.16 -0.27 1.83 1.01 -1.26 -4.20 120.40 123.17 1ixd s VAL 48 Ca -0.04 0.08 -0.07 0.00 0.00 0.00 0.00 61.98 61.95 1ixd s VAL 48 Cb -0.08 -3.42 -0.01 0.00 0.00 0.00 0.00 36.38 32.88 1ixd s VAL 48 CO -0.18 -0.41 0.06 -0.76 0.00 0.00 0.00 175.10 173.81 1ixd s LEU 49 N 10.95 3.58 -0.35 3.92 1.43 -0.45 0.90 118.68 138.66 1ixd s LEU 49 Ca 0.84 -0.50 -0.19 0.00 -1.03 0.00 0.00 54.13 53.25 1ixd s LEU 49 Cb -0.15 -1.87 -0.00 0.00 0.03 0.00 0.00 46.19 44.20 1ixd s LEU 49 CO 0.23 -0.12 0.58 0.00 0.23 0.00 0.00 176.35 177.27 1ixd s ALA 50 N 1.53 3.47 -0.51 4.21 0.00 0.95 -3.02 121.76 128.39 1ixd s ALA 50 Ca 0.04 -0.91 -0.27 0.00 0.00 0.00 0.00 51.96 50.82 1ixd s ALA 50 Cb -0.16 -3.10 -0.02 0.00 0.00 0.00 0.00 23.12 19.84 1ixd s ALA 50 CO 0.02 -1.27 1.82 0.20 0.00 0.00 0.00 175.76 176.53 1ixd s GLY 51 N 1.77 0.43 0.28 0.00 0.00 0.23 -3.10 107.32 106.92 1ixd s GLY 51 Ca 0.22 -0.33 -0.09 0.00 0.00 0.00 0.00 44.72 44.53 1ixd s GLY 51 CO 0.14 3.34 0.59 1.08 0.00 0.00 0.00 173.10 178.25 1ixd s LEU 52 N 8.20 4.08 -0.32 0.66 1.43 -0.49 0.10 118.68 132.34 1ixd s LEU 52 Ca 0.71 0.91 0.01 0.00 -1.03 0.00 0.00 54.13 54.74 1ixd s LEU 52 Cb -0.16 -3.71 0.08 0.00 0.03 0.00 0.00 46.19 42.43 1ixd s LEU 52 CO 0.26 -0.16 0.03 -0.70 0.23 0.00 0.00 176.35 176.00 1ixd s GLU 53 N -3.17 1.99 0.24 1.70 2.12 -0.70 0.31 118.70 121.18 1ixd s GLU 53 Ca 0.47 -1.59 -0.30 0.00 0.36 0.00 0.00 54.97 53.91 1ixd s GLU 53 Cb -0.11 -3.19 -0.09 0.00 0.26 0.00 0.00 34.13 31.00 1ixd s GLU 53 CO 0.25 -0.80 1.33 -0.51 -0.54 0.00 0.00 175.26 174.99 1ixd s LEU 54 N 1.08 4.42 0.21 2.70 1.43 -1.08 -3.39 118.68 124.05 1ixd s LEU 54 Ca 0.02 2.52 -0.02 0.00 -1.03 0.00 0.00 54.13 55.62 1ixd s LEU 54 Cb -0.20 -3.62 0.18 0.00 0.03 0.00 0.00 46.19 42.58 1ixd s LEU 54 CO -0.05 -0.55 1.56 -0.33 0.23 0.00 0.00 176.35 177.21 1ixd h GLU 55 N 4.80 0.57 -5.89 1.70 5.08 -1.87 -3.43 114.58 115.53 1ixd h GLU 55 Ca -0.46 -0.31 -0.58 0.00 -1.00 0.00 0.00 59.36 57.02 1ixd h GLU 55 Cb 1.22 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 30.41 1ixd h GLU 55 CO 0.74 0.90 0.18 -0.51 -1.00 0.00 0.00 179.01 179.33 1ixd s ASP 56 N -6.87 6.88 -0.99 1.42 1.11 -1.26 -4.98 116.67 111.98 1ixd s ASP 56 Ca -0.07 1.07 -0.24 0.00 0.18 0.00 0.00 52.55 53.49 1ixd s ASP 56 Cb 0.12 -2.40 -0.04 0.00 1.07 0.00 0.00 42.92 41.66 1ixd s ASP 56 CO 0.83 -0.24 1.89 -1.61 1.18 0.00 0.00 175.17 177.22 1ixd s GLU 57 N 1.52 2.68 0.02 8.23 2.02 -1.26 -4.79 118.70 127.12 1ixd s GLU 57 Ca 0.35 -0.62 -0.17 0.00 0.02 0.00 0.00 54.97 54.54 1ixd s GLU 57 Cb -0.17 -5.15 -0.06 0.00 0.10 0.00 0.00 34.13 28.86 1ixd s GLU 57 CO 0.14 -3.37 0.49 0.00 0.02 0.00 0.00 175.26 172.53 1ixd s ALA 59 N -0.95 3.55 0.00 0.00 0.00 -1.26 -3.20 121.76 119.89 1ixd s ALA 59 Ca 0.26 1.08 0.00 0.00 0.00 0.00 0.00 51.96 53.31 1ixd s ALA 59 Cb -0.18 -3.51 0.00 0.00 0.00 0.00 0.00 23.12 19.44 1ixd s ALA 59 CO 0.16 -0.56 0.00 0.41 0.00 0.00 0.00 175.76 175.76 1ixd n GLY 60 N 3.05 1.19 3.75 0.00 0.00 -1.26 -5.10 105.19 106.82 1ixd n GLY 60 Ca 0.09 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.81 1ixd n GLY 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ixd n THR 62 N -3.71 0.00 -1.44 0.00 -2.24 -1.13 -3.99 114.28 101.76 1ixd n THR 62 Ca 0.07 -1.27 -0.12 0.00 -2.27 0.00 0.00 64.05 60.46 1ixd n THR 62 Cb 0.55 -0.75 0.18 0.00 -2.10 0.00 0.00 70.33 68.21 1ixd n THR 62 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1ixd n ASP 63 N -2.62 3.25 0.00 3.42 5.68 -1.26 -2.00 116.55 123.01 1ixd n ASP 63 Ca 0.11 -3.76 0.00 0.00 -0.50 0.00 0.00 54.79 50.64 1ixd n ASP 63 Cb 0.41 -0.69 0.00 0.00 -1.14 0.00 0.00 41.12 39.70 1ixd n ASP 63 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ixd n GLY 64 N -1.09 0.95 2.91 6.12 0.00 -1.26 -3.51 105.19 109.30 1ixd n GLY 64 Ca 0.42 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.31 1ixd n GLY 64 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1ixd s THR 65 N -1.89 -0.02 -0.36 2.61 -4.23 -1.26 -2.70 115.64 107.79 1ixd s THR 65 Ca 0.00 0.07 -0.07 0.00 -1.18 0.00 0.00 61.69 60.50 1ixd s THR 65 Cb 0.00 -0.12 0.05 0.00 1.34 0.00 0.00 72.50 73.77 1ixd s THR 65 CO 0.00 0.03 0.15 0.12 -0.54 0.00 0.00 174.62 174.38 1ixd s PHE 66 N 0.39 3.29 -1.67 3.99 5.36 0.87 -4.54 117.98 125.66 1ixd s PHE 66 Ca -0.03 -1.45 0.00 0.00 -0.96 0.00 0.00 56.93 54.49 1ixd s PHE 66 Cb -0.04 -2.48 0.00 0.00 -0.34 0.00 0.00 43.02 40.15 1ixd s PHE 66 CO -0.01 -0.76 0.00 0.54 -1.46 0.00 0.00 175.22 173.53 1ixd n ARG 67 N 4.84 -1.77 0.00 10.12 1.74 -1.26 -0.95 116.66 129.39 1ixd n ARG 67 Ca -0.11 0.95 0.00 0.00 -0.77 0.00 0.00 57.85 57.91 1ixd n ARG 67 Cb 0.44 -5.59 0.00 0.00 -1.02 0.00 0.00 32.46 26.30 1ixd n ARG 67 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1ixd n GLY 68 N -0.94 3.39 3.56 -0.13 0.00 -1.26 -5.03 105.19 104.78 1ixd n GLY 68 Ca -0.23 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 1ixd n GLY 68 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ixd s THR 69 N -2.93 4.39 -0.01 2.61 2.01 -0.12 -5.01 115.64 116.57 1ixd s THR 69 Ca 0.00 0.73 -0.30 0.00 0.31 0.00 0.00 61.69 62.43 1ixd s THR 69 Cb 0.00 -4.50 -0.03 0.00 0.01 0.00 0.00 72.50 67.98 1ixd s THR 69 CO 0.00 -0.95 1.09 -0.60 -0.69 0.00 0.00 174.62 173.47 1ixd s ARG 70 N 3.96 4.46 -0.12 4.92 3.52 -1.26 -0.09 118.95 134.35 1ixd s ARG 70 Ca 0.38 1.56 -0.04 0.00 -0.13 0.00 0.00 55.73 57.50 1ixd s ARG 70 Cb -0.10 -3.46 -0.06 0.00 -1.56 0.00 0.00 34.95 29.77 1ixd s ARG 70 CO 0.26 -0.23 -0.13 0.66 -0.81 0.00 0.00 175.30 175.04 1ixd n TYR 71 N 4.34 0.00 -4.32 5.12 4.01 -1.10 -4.97 117.16 120.24 1ixd n TYR 71 Ca 0.08 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.65 1ixd n TYR 71 Cb 0.48 -0.43 -0.10 0.00 -0.31 0.00 0.00 39.34 38.98 1ixd n TYR 71 CO 0.00 0.00 0.00 -0.59 -0.46 0.00 0.00 176.86 175.81 1ixd s PHE 72 N -2.22 1.55 -0.41 -0.72 -0.71 -1.23 -5.00 117.98 109.24 1ixd s PHE 72 Ca -0.16 -1.09 -0.07 0.00 -1.04 0.00 0.00 56.93 54.56 1ixd s PHE 72 Cb 0.06 -0.92 0.09 0.00 -1.21 0.00 0.00 43.02 41.04 1ixd s PHE 72 CO 0.22 -0.23 0.24 0.99 -1.34 0.00 0.00 175.22 175.10 1ixd s THR 73 N -3.64 3.92 0.35 -4.49 2.01 -1.26 -4.56 115.64 107.96 1ixd s THR 73 Ca 0.34 -1.60 0.03 0.00 0.31 0.00 0.00 61.69 60.78 1ixd s THR 73 Cb 0.07 -3.47 -0.04 0.00 0.01 0.00 0.00 72.50 69.07 1ixd s THR 73 CO 0.12 -0.55 0.11 0.00 -0.69 0.00 0.00 174.62 173.61 1ixd n ALA 75 N -0.73 -0.37 -1.78 0.00 0.00 -1.26 -4.63 120.51 111.74 1ixd n ALA 75 Ca -0.03 -0.42 -0.37 0.00 0.00 0.00 0.00 53.44 52.63 1ixd n ALA 75 Cb 0.66 -2.22 -0.04 0.00 0.00 0.00 0.00 19.45 17.84 1ixd n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1ixd s LEU 76 N -5.87 4.18 -1.71 0.00 1.02 -1.26 -3.37 118.68 111.67 1ixd s LEU 76 Ca 0.71 2.02 -0.01 0.00 0.02 0.00 0.00 54.13 56.87 1ixd s LEU 76 Cb -0.27 -4.15 0.00 0.00 0.02 0.00 0.00 46.19 41.79 1ixd s LEU 76 CO 0.54 -0.43 0.17 0.29 0.02 0.00 0.00 176.35 176.94 1ixd n LYS 77 N 0.04 -2.54 -2.80 1.70 4.76 -0.85 -4.87 118.16 113.60 1ixd n LYS 77 Ca 0.04 0.98 -0.01 0.00 -2.87 0.00 0.00 58.31 56.45 1ixd n LYS 77 Cb 0.49 -5.68 0.06 0.00 -1.84 0.00 0.00 35.03 28.07 1ixd n LYS 77 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1ixd n LYS 78 N -3.27 1.65 -3.55 1.97 5.02 -0.94 -2.53 118.16 116.51 1ixd n LYS 78 Ca -0.21 -3.09 -0.22 0.00 -2.02 0.00 0.00 58.31 52.76 1ixd n LYS 78 Cb 0.67 -1.24 -0.15 0.00 -0.02 0.00 0.00 35.03 34.29 1ixd n LYS 78 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1ixd s ALA 79 N -3.08 0.10 -0.23 7.82 0.00 -0.99 -2.62 121.76 122.75 1ixd s ALA 79 Ca 0.24 -0.09 0.02 0.00 0.00 0.00 0.00 51.96 52.13 1ixd s ALA 79 Cb 0.35 -1.20 0.05 0.00 0.00 0.00 0.00 23.12 22.32 1ixd s ALA 79 CO -0.05 -1.22 -0.12 -1.17 0.00 0.00 0.00 175.76 173.19 1ixd s LEU 80 N 2.23 2.91 0.14 0.00 2.96 0.15 -2.86 118.68 124.21 1ixd s LEU 80 Ca 0.05 -1.14 -0.26 0.00 -0.22 0.00 0.00 54.13 52.56 1ixd s LEU 80 Cb -0.16 -1.45 -0.07 0.00 0.50 0.00 0.00 46.19 45.01 1ixd s LEU 80 CO -0.12 -0.15 0.81 -0.36 -1.32 0.00 0.00 176.35 175.21 1ixd s PHE 81 N 1.21 3.87 0.21 5.38 0.40 -1.26 -1.40 117.98 126.39 1ixd s PHE 81 Ca -0.05 1.65 -0.13 0.00 -0.60 0.00 0.00 56.93 57.80 1ixd s PHE 81 Cb -0.18 -2.83 0.00 0.00 0.51 0.00 0.00 43.02 40.53 1ixd s PHE 81 CO -0.07 0.43 0.44 0.14 0.70 0.00 0.00 175.22 176.85 1ixd s VAL 82 N -0.80 0.03 0.01 -0.44 -7.23 -1.18 -4.95 120.40 105.83 1ixd s VAL 82 Ca 0.38 -1.21 -0.30 0.00 -1.81 0.00 0.00 61.98 59.04 1ixd s VAL 82 Cb -0.23 -1.91 -0.07 0.00 0.56 0.00 0.00 36.38 34.74 1ixd s VAL 82 CO 0.26 -0.12 1.59 -0.54 -0.31 0.00 0.00 175.10 175.98 1ixd s LYS 83 N -3.96 4.21 0.37 4.82 1.02 -1.26 -0.04 119.74 124.91 1ixd s LYS 83 Ca 0.17 2.19 0.05 0.00 0.02 0.00 0.00 55.97 58.39 1ixd s LYS 83 Cb 0.00 -3.73 0.73 0.00 -0.52 0.00 0.00 37.83 34.30 1ixd s LYS 83 CO 0.03 -0.74 2.01 1.25 -0.92 0.00 0.00 175.35 176.98 1ixd h LEU 84 N 9.12 0.64 -1.95 3.17 5.85 0.19 -0.64 115.31 131.71 1ixd h LEU 84 Ca -0.40 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.28 1ixd h LEU 84 Cb 1.19 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 42.06 1ixd h LEU 84 CO 0.93 0.45 -0.11 0.07 -0.34 0.00 0.00 178.44 179.44 1ixd h LYS 85 N 0.75 0.00 -0.98 1.25 2.10 -1.91 -1.92 116.57 115.86 1ixd h LYS 85 Ca 0.24 0.00 -0.45 0.00 -2.00 0.00 0.00 60.65 58.44 1ixd h LYS 85 Cb 0.02 0.00 -0.27 0.00 -0.90 0.00 0.00 32.23 31.09 1ixd h LYS 85 CO -0.06 0.11 0.57 0.43 -2.00 0.00 0.00 179.45 178.50 1ixd n SER 86 N -3.78 3.76 -4.49 7.07 7.64 -0.25 -4.93 113.62 118.63 1ixd n SER 86 Ca -0.02 -3.43 -0.30 0.00 1.01 0.00 0.00 58.87 56.13 1ixd n SER 86 Cb 0.22 -0.80 -0.11 0.00 -1.01 0.00 0.00 64.21 62.50 1ixd n SER 86 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ixd s ARG 88 N -2.09 1.26 0.21 0.00 1.81 0.13 -4.94 118.95 115.33 1ixd s ARG 88 Ca 0.18 -0.77 -0.32 0.00 -1.72 0.00 0.00 55.73 53.10 1ixd s ARG 88 Cb -0.11 -1.29 -0.14 0.00 -0.45 0.00 0.00 34.95 32.97 1ixd s ARG 88 CO 0.10 0.34 1.43 -2.30 -0.68 0.00 0.00 175.30 174.18 1ixd n PRO 89 N 2.16 1.97 -3.59 3.54 -0.02 -1.26 0.02 135.00 137.81 1ixd n PRO 89 Ca -0.16 0.70 -0.40 0.00 -2.02 0.00 0.00 63.50 61.62 1ixd n PRO 89 Cb 0.54 -2.37 -0.11 0.00 -0.02 0.00 0.00 33.50 31.54 1ixd n PRO 89 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1ixd s ASP 90 N 0.41 5.77 -0.43 2.55 2.15 -0.84 -4.67 116.67 121.62 1ixd s ASP 90 Ca 0.71 -0.67 0.04 0.00 0.43 0.00 0.00 52.55 53.06 1ixd s ASP 90 Cb -0.68 -2.05 0.62 0.00 -0.30 0.00 0.00 42.92 40.51 1ixd s ASP 90 CO 0.47 -0.28 1.87 -0.24 -0.17 0.00 0.00 175.17 176.82 1ixd n SER 91 N 5.03 3.80 0.19 -0.34 2.88 -1.26 -4.48 113.62 119.44 1ixd n SER 91 Ca -0.13 -3.51 0.03 0.00 -1.33 0.00 0.00 58.87 53.93 1ixd n SER 91 Cb 0.48 -0.82 0.39 0.00 -0.75 0.00 0.00 64.21 63.51 1ixd n SER 91 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1ixd h ARG 92 N 0.96 0.02 -0.05 -1.46 2.47 -1.97 -3.03 114.38 111.32 1ixd h ARG 92 Ca 0.60 -0.01 -0.06 0.00 -1.26 0.00 0.00 59.98 59.26 1ixd h ARG 92 Cb 2.71 -0.00 -0.08 0.00 -1.65 0.00 0.00 29.97 30.96 1ixd h ARG 92 CO 1.05 0.34 -0.59 1.19 0.56 0.00 0.00 179.97 182.52 1ixd n PHE 93 N -4.15 0.17 -1.99 3.04 3.01 -1.26 -5.06 117.46 111.21 1ixd n PHE 93 Ca -0.02 -1.42 -0.42 0.00 1.01 0.00 0.00 57.45 56.60 1ixd n PHE 93 Cb 0.37 -0.24 -0.03 0.00 -0.01 0.00 0.00 39.48 39.57 1ixd n PHE 93 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1ixd s ALA 94 N -2.86 3.71 0.90 4.37 0.00 -1.15 -4.98 121.76 121.75 1ixd s ALA 94 Ca 0.38 1.32 -0.10 0.00 0.00 0.00 0.00 51.96 53.56 1ixd s ALA 94 Cb 0.37 -3.59 0.13 0.00 0.00 0.00 0.00 23.12 20.04 1ixd s ALA 94 CO -0.08 -0.74 1.12 0.45 0.00 0.00 0.00 175.76 176.51 1ixd s SER 95 N 0.92 3.20 -0.01 0.00 0.15 -1.26 -4.99 113.70 111.70 1ixd s SER 95 Ca 0.66 2.00 0.00 0.00 0.70 0.00 0.00 55.95 59.32 1ixd s SER 95 Cb -0.42 -2.51 -0.01 0.00 -1.71 0.00 0.00 66.02 61.37 1ixd s SER 95 CO 0.34 -2.90 -0.01 -0.11 1.20 0.00 0.00 173.24 171.77 1ixd n LEU 96 N -4.09 2.42 0.06 3.45 7.94 -1.26 -4.85 117.00 120.67 1ixd n LEU 96 Ca 0.10 -0.01 -0.04 0.00 -1.11 0.00 0.00 56.01 54.96 1ixd n LEU 96 Cb 0.53 -0.03 -0.02 0.00 0.53 0.00 0.00 43.42 44.43 1ixd n LEU 96 CO 0.51 0.43 0.11 1.56 -1.11 0.00 0.00 177.39 178.89 1ixd h GLN 97 N 0.00 -0.23 -7.58 1.96 7.50 -2.04 -3.47 115.11 111.24 1ixd h GLN 97 Ca -0.03 0.02 -0.43 0.00 0.50 0.00 0.00 58.65 58.70 1ixd h GLN 97 Cb 1.05 0.05 0.17 0.00 0.05 0.00 0.00 27.48 28.80 1ixd h GLN 97 CO -0.00 -0.15 0.27 -1.25 -1.50 0.00 0.00 178.83 176.19 1ixd s PRO 98 N -2.31 -0.18 0.41 1.46 0.04 -1.26 -4.92 135.00 128.24 1ixd s PRO 98 Ca -0.04 -0.16 0.00 0.00 0.04 0.00 0.00 61.00 60.84 1ixd s PRO 98 Cb 0.00 -1.73 0.00 0.00 0.04 0.00 0.00 34.50 32.82 1ixd s PRO 98 CO 0.11 -3.00 0.00 0.43 0.04 0.00 0.00 177.00 174.57 1ixd n SER 99 N -4.24 -8.68 0.00 6.66 7.64 -1.26 -4.89 113.62 108.85 1ixd n SER 99 Ca 0.13 0.79 0.00 0.00 1.01 0.00 0.00 58.87 60.80 1ixd n SER 99 Cb 0.59 -4.55 0.00 0.00 -1.01 0.00 0.00 64.21 59.25 1ixd n SER 99 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ixd n GLY 100 N -4.28 -1.83 0.18 0.23 0.00 -1.26 -5.03 105.19 93.20 1ixd n GLY 100 Ca -0.01 0.83 -0.03 0.00 0.00 0.00 0.00 46.02 46.80 1ixd n GLY 100 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1ixd h PRO 101 N 0.00 0.08 -6.20 1.61 0.11 -2.02 -3.42 132.00 122.16 1ixd h PRO 101 Ca 0.00 -0.00 -0.48 0.00 0.11 0.00 0.00 66.00 65.63 1ixd h PRO 101 Cb 0.00 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.08 1ixd h PRO 101 CO 0.00 0.05 -0.41 -1.12 -0.21 0.00 0.00 178.00 176.31 1ixd s SER 102 N -5.24 6.32 0.27 -2.05 0.01 -1.26 -5.12 113.70 106.63 1ixd s SER 102 Ca -0.14 0.14 0.01 0.00 1.31 0.00 0.00 55.95 57.27 1ixd s SER 102 Cb 0.15 -1.89 -0.03 0.00 0.21 0.00 0.00 66.02 64.46 1ixd s SER 102 CO 0.72 -0.07 0.27 -0.44 0.41 0.00 0.00 173.24 174.13 1ixd s SER 103 N -3.81 0.80 0.00 2.44 0.01 -1.26 -5.21 113.70 106.66 1ixd s SER 103 Ca 0.35 -1.50 0.00 0.00 1.31 0.00 0.00 55.95 56.11 1ixd s SER 103 Cb -0.10 0.51 0.00 0.00 0.21 0.00 0.00 66.02 66.64 1ixd s SER 103 CO 0.30 -1.02 0.00 0.61 0.41 0.00 0.00 173.24 173.54