#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ixd h SER 2 N 0.00 -0.57 -4.19 1.61 4.64 -2.02 -3.45 113.55 109.57 1ixd h SER 2 Ca 0.00 0.02 -0.54 0.00 -0.47 0.00 0.00 61.79 60.80 1ixd h SER 2 Cb 0.00 0.15 0.18 0.00 -0.31 0.00 0.00 62.40 62.42 1ixd h SER 2 CO 0.00 -0.30 0.32 -1.20 -0.87 0.00 0.00 176.83 174.78 1ixd n SER 3 N -4.43 0.96 -1.45 4.97 7.64 -1.26 -4.49 113.62 115.55 1ixd n SER 3 Ca -0.08 0.58 0.19 0.00 1.01 0.00 0.00 58.87 60.56 1ixd n SER 3 Cb 0.27 -1.50 -0.07 0.00 -1.01 0.00 0.00 64.21 61.90 1ixd n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ixd n GLY 4 N 0.54 -2.57 5.00 0.23 0.00 -1.26 -4.68 105.19 102.45 1ixd n GLY 4 Ca 0.13 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 45.09 1ixd n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1ixd n SER 5 N -4.35 0.00 -2.23 1.61 2.88 -1.26 -4.71 113.62 105.56 1ixd n SER 5 Ca -0.04 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.50 1ixd n SER 5 Cb 0.68 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 64.14 1ixd n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1ixd n SER 6 N 1.95 -4.55 0.00 -3.46 7.64 -1.26 -5.04 113.62 108.89 1ixd n SER 6 Ca 0.00 0.87 0.00 0.00 1.01 0.00 0.00 58.87 60.75 1ixd n SER 6 Cb 0.00 -3.65 0.00 0.00 -1.01 0.00 0.00 64.21 59.55 1ixd n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ixd n GLY 7 N 0.58 0.00 3.19 0.23 0.00 -1.26 -4.98 105.19 102.95 1ixd n GLY 7 Ca -0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 1ixd n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ixd s LEU 8 N -4.13 5.84 -0.04 0.99 1.43 -1.26 -5.01 118.68 116.50 1ixd s LEU 8 Ca 0.00 -3.47 -0.01 0.00 -1.03 0.00 0.00 54.13 49.62 1ixd s LEU 8 Cb 0.00 -2.01 0.03 0.00 0.03 0.00 0.00 46.19 44.24 1ixd s LEU 8 CO 0.00 -0.27 0.08 0.00 0.23 0.00 0.00 176.35 176.39 1ixd s ALA 9 N -1.00 -0.09 -0.40 4.21 0.00 -1.26 -4.97 121.76 118.25 1ixd s ALA 9 Ca 0.26 0.47 0.01 0.00 0.00 0.00 0.00 51.96 52.70 1ixd s ALA 9 Cb -0.10 -0.34 0.14 0.00 0.00 0.00 0.00 23.12 22.82 1ixd s ALA 9 CO -0.10 -0.13 0.22 1.41 0.00 0.00 0.00 175.76 177.17 1ixd s MET 10 N 1.07 0.96 0.19 0.00 1.75 -1.26 -5.00 119.30 117.00 1ixd s MET 10 Ca -0.09 -1.69 -0.12 0.00 -1.25 0.00 0.00 55.69 52.55 1ixd s MET 10 Cb -0.12 -1.89 0.19 0.00 2.84 0.00 0.00 34.83 35.85 1ixd s MET 10 CO -0.04 -1.17 1.77 -1.35 -0.65 0.00 0.00 175.02 173.57 1ixd h PRO 11 N 6.90 0.44 -0.00 4.11 0.11 -1.98 -1.05 132.00 140.53 1ixd h PRO 11 Ca 0.01 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.10 1ixd h PRO 11 Cb 0.95 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 31.96 1ixd h PRO 11 CO 0.39 0.29 0.07 -1.35 -0.21 0.00 0.00 178.00 177.19 1ixd h PRO 12 N 0.45 0.00 0.00 1.05 0.11 -1.98 -3.42 132.00 128.22 1ixd h PRO 12 Ca 0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.36 1ixd h PRO 12 Cb 0.23 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.34 1ixd h PRO 12 CO -0.22 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 177.98 1ixd n GLY 13 N -1.12 0.27 0.11 -0.55 0.00 -0.40 -5.00 105.19 98.51 1ixd n GLY 13 Ca -0.03 -1.32 -0.21 0.00 0.00 0.00 0.00 46.02 44.47 1ixd n GLY 13 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1ixd h ASN 14 N 0.00 0.22 0.00 1.61 2.35 -1.80 -3.48 115.58 114.47 1ixd h ASN 14 Ca 0.00 -0.77 0.00 0.00 -0.55 0.00 0.00 56.30 54.98 1ixd h ASN 14 Cb 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 38.32 38.30 1ixd h ASN 14 CO 0.00 1.53 0.00 -1.54 -1.65 0.00 0.00 177.43 175.77 1ixd n SER 15 N -4.13 0.00 0.00 5.81 3.41 -1.26 -5.02 113.62 112.43 1ixd n SER 15 Ca -0.26 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.35 1ixd n SER 15 Cb 0.80 0.01 0.00 0.00 -0.26 0.00 0.00 64.21 64.76 1ixd n SER 15 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1ixd n HIS 16 N -0.88 -1.70 0.00 7.33 8.25 -1.26 -4.59 115.22 122.36 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 0.41 0.00 0.00 1.12 0.00 0.00 29.99 31.52 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 -1.00 -1.23 3.43 -1.41 0.00 -1.26 -4.56 105.19 99.17 1ixd n GLY 17 Ca 0.00 0.30 -0.41 0.00 0.00 0.00 0.00 46.02 45.91 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 4.75 0.33 0.99 1.43 -1.26 -5.03 118.68 119.89 1ixd s LEU 18 Ca 0.00 -0.83 0.05 0.00 -1.03 0.00 0.00 54.13 52.33 1ixd s LEU 18 Cb 0.00 -2.08 -0.02 0.00 0.03 0.00 0.00 46.19 44.11 1ixd s LEU 18 CO 0.00 -0.36 0.31 -1.83 0.23 0.00 0.00 176.35 174.70 1ixd s GLU 19 N 1.63 1.78 0.40 1.70 -1.05 -1.26 -5.08 118.70 116.82 1ixd s GLU 19 Ca 0.04 -1.96 -0.27 0.00 -0.15 0.00 0.00 54.97 52.63 1ixd s GLU 19 Cb -0.19 0.35 -0.10 0.00 -0.44 0.00 0.00 34.13 33.75 1ixd s GLU 19 CO 0.08 -0.67 1.40 0.28 0.95 0.00 0.00 175.26 177.30 1ixd n VAL 20 N -0.61 2.36 0.00 1.83 0.31 -1.26 -2.44 118.33 118.53 1ixd n VAL 20 Ca 0.06 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.89 1ixd n VAL 20 Cb 0.62 -1.79 0.00 0.00 -0.91 0.00 0.00 33.84 31.76 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 0.61 2.67 3.87 2.92 0.00 -0.52 -4.98 105.19 109.77 1ixd n GLY 21 Ca 0.04 -0.56 -0.30 0.00 0.00 0.00 0.00 46.02 45.19 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 0.13 6.36 0.23 1.61 0.01 -1.02 -4.77 113.70 116.25 1ixd s SER 22 Ca 0.00 1.29 -0.09 0.00 1.31 0.00 0.00 55.95 58.46 1ixd s SER 22 Cb 0.00 -2.41 -0.07 0.00 0.21 0.00 0.00 66.02 63.75 1ixd s SER 22 CO 0.00 -0.68 0.55 -0.76 0.41 0.00 0.00 173.24 172.76 1ixd s LEU 23 N -4.67 4.16 0.08 2.44 1.43 -1.26 -1.17 118.68 119.69 1ixd s LEU 23 Ca 0.53 0.91 -0.13 0.00 -1.03 0.00 0.00 54.13 54.42 1ixd s LEU 23 Cb -0.11 -3.68 0.02 0.00 0.03 0.00 0.00 46.19 42.45 1ixd s LEU 23 CO 0.44 -0.08 0.31 0.00 0.23 0.00 0.00 176.35 177.25 1ixd s ALA 24 N -1.84 -0.64 0.11 4.21 0.00 -0.93 -2.37 121.76 120.30 1ixd s ALA 24 Ca 0.47 -0.19 0.11 0.00 0.00 0.00 0.00 51.96 52.35 1ixd s ALA 24 Cb -0.11 0.49 -0.04 0.00 0.00 0.00 0.00 23.12 23.46 1ixd s ALA 24 CO 0.22 -0.52 -0.27 -2.00 0.00 0.00 0.00 175.76 173.19 1ixd s GLU 25 N -3.35 1.50 0.08 0.00 2.12 0.67 -3.68 118.70 116.04 1ixd s GLU 25 Ca 0.01 -1.29 0.06 0.00 0.36 0.00 0.00 54.97 54.10 1ixd s GLU 25 Cb 0.02 -1.92 -0.04 0.00 0.26 0.00 0.00 34.13 32.45 1ixd s GLU 25 CO -0.08 0.46 -0.08 0.08 -0.54 0.00 0.00 175.26 175.10 1ixd s VAL 26 N -1.00 3.52 -1.10 3.70 1.01 -1.26 -0.65 120.40 124.61 1ixd s VAL 26 Ca 0.14 -1.13 -0.14 0.00 0.00 0.00 0.00 61.98 60.85 1ixd s VAL 26 Cb -0.10 -2.63 0.19 0.00 0.00 0.00 0.00 36.38 33.83 1ixd s VAL 26 CO 0.05 0.17 1.26 -0.75 0.00 0.00 0.00 175.10 175.83 1ixd s LYS 27 N -2.07 3.97 0.00 2.72 2.36 -1.26 -4.87 119.74 120.60 1ixd s LYS 27 Ca 0.21 -2.51 0.00 0.00 -2.55 0.00 0.00 55.97 51.12 1ixd s LYS 27 Cb -0.11 -4.89 0.00 0.00 -1.05 0.00 0.00 37.83 31.77 1ixd s LYS 27 CO 0.13 -1.64 0.00 -1.91 1.55 0.00 0.00 175.35 173.48 1ixd n GLU 28 N 5.19 1.43 0.06 4.03 2.13 -1.26 -5.09 120.64 127.13 1ixd n GLU 28 Ca 0.30 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 58.06 1ixd n GLU 28 Cb 0.44 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 32.11 1ixd n GLU 28 CO 0.00 0.00 0.00 -0.91 -0.41 0.00 0.00 177.13 175.81 1ixd h ASN 29 N 0.00 -0.21 -3.56 4.31 2.35 -2.05 -3.43 115.58 112.99 1ixd h ASN 29 Ca 0.00 -0.10 -0.56 0.00 -0.55 0.00 0.00 56.30 55.08 1ixd h ASN 29 Cb 0.00 0.06 -0.07 0.00 0.05 0.00 0.00 38.32 38.36 1ixd h ASN 29 CO 0.00 0.29 0.94 -2.16 -1.65 0.00 0.00 177.43 174.85 1ixd s PRO 30 N -2.58 3.76 -0.28 0.81 0.04 -1.26 -4.98 135.00 130.52 1ixd s PRO 30 Ca -0.06 0.73 -0.28 0.00 0.04 0.00 0.00 61.00 61.43 1ixd s PRO 30 Cb 0.00 -3.90 -0.04 0.00 0.04 0.00 0.00 34.50 30.61 1ixd s PRO 30 CO 0.21 -1.32 2.08 -2.14 0.04 0.00 0.00 177.00 175.86 1ixd s PRO 31 N 4.39 3.14 0.21 0.56 0.02 -1.26 -4.96 135.00 137.10 1ixd s PRO 31 Ca 0.50 1.76 0.03 0.00 0.02 0.00 0.00 61.00 63.31 1ixd s PRO 31 Cb -0.09 -4.32 -0.05 0.00 0.02 0.00 0.00 34.50 30.06 1ixd s PRO 31 CO 0.29 -2.09 -0.01 -0.59 -0.33 0.00 0.00 177.00 174.27 1ixd s PHE 32 N 8.02 1.42 -0.01 6.54 -0.12 -1.26 -5.16 117.98 127.40 1ixd s PHE 32 Ca 0.93 -0.95 0.02 0.00 -0.05 0.00 0.00 56.93 56.88 1ixd s PHE 32 Cb -0.28 -0.81 -0.00 0.00 -0.63 0.00 0.00 43.02 41.30 1ixd s PHE 32 CO 0.34 -0.10 -0.08 0.71 -0.05 0.00 0.00 175.22 176.04 1ixd s TYR 33 N -3.50 0.80 0.31 3.49 2.02 -1.26 -4.60 117.35 114.60 1ixd s TYR 33 Ca 0.26 -0.17 -0.12 0.00 -0.37 0.00 0.00 57.07 56.67 1ixd s TYR 33 Cb 0.06 -0.55 0.01 0.00 -0.40 0.00 0.00 41.96 41.08 1ixd s TYR 33 CO 0.07 -0.05 0.58 0.20 -1.57 0.00 0.00 175.55 174.78 1ixd s GLY 34 N 0.00 0.65 -0.03 0.71 0.00 -1.24 -2.91 107.32 104.50 1ixd s GLY 34 Ca 0.00 -0.93 0.06 0.00 0.00 0.00 0.00 44.72 43.85 1ixd s GLY 34 CO -0.00 -0.57 -0.21 0.54 0.00 0.00 0.00 173.10 172.85 1ixd s VAL 35 N -3.37 2.47 0.32 1.40 0.11 -1.14 -2.19 120.40 118.00 1ixd s VAL 35 Ca 0.21 -0.95 -0.29 0.00 -2.93 0.00 0.00 61.98 58.02 1ixd s VAL 35 Cb -0.02 -1.91 -0.11 0.00 -1.53 0.00 0.00 36.38 32.81 1ixd s VAL 35 CO 0.12 0.58 1.57 -0.63 -3.33 0.00 0.00 175.10 173.41 1ixd s ILE 36 N -0.64 2.06 0.06 7.04 1.01 -0.32 -1.60 121.20 128.81 1ixd s ILE 36 Ca 0.10 0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.80 1ixd s ILE 36 Cb -0.10 -3.03 0.00 0.00 0.01 0.00 0.00 42.46 39.33 1ixd s ILE 36 CO -0.00 0.01 0.00 0.54 0.00 0.00 0.00 174.94 175.49 1ixd n ARG 37 N 1.72 0.00 -5.22 2.79 5.12 0.29 -1.44 116.66 119.92 1ixd n ARG 37 Ca 0.06 0.00 -0.32 0.00 -1.93 0.00 0.00 57.85 55.66 1ixd n ARG 37 Cb 0.38 -0.24 -0.17 0.00 -1.16 0.00 0.00 32.46 31.27 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 -1.52 2.51 -0.28 -1.55 -0.00 -1.24 -4.74 118.94 112.12 1ixd s TRP 38 Ca 0.00 -0.96 0.03 0.00 -0.00 0.00 0.00 56.10 55.16 1ixd s TRP 38 Cb 0.00 -1.67 0.08 0.00 -0.00 0.00 0.00 33.47 31.87 1ixd s TRP 38 CO 0.00 -0.37 -0.03 0.42 -0.00 0.00 0.00 176.95 176.97 1ixd s ILE 39 N 0.22 1.98 0.00 5.86 1.01 -1.26 0.70 121.20 129.71 1ixd s ILE 39 Ca -0.15 -1.76 0.00 0.00 0.00 0.00 0.00 60.65 58.74 1ixd s ILE 39 Cb -0.17 -2.26 0.00 0.00 0.01 0.00 0.00 42.46 40.04 1ixd s ILE 39 CO 0.08 -0.28 0.00 0.61 0.00 0.00 0.00 174.94 175.35 1ixd n GLY 40 N 4.45 1.72 2.92 6.18 0.00 -1.16 -4.92 105.19 114.39 1ixd n GLY 40 Ca -0.07 -0.91 -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 -1.44 1.63 0.93 1.61 -0.21 -1.26 -1.21 119.66 119.71 1ixd s GLN 41 Ca 0.00 -0.60 -0.11 0.00 0.02 0.00 0.00 55.36 54.67 1ixd s GLN 41 Cb 0.00 -2.11 0.11 0.00 1.00 0.00 0.00 33.01 32.01 1ixd s GLN 41 CO 0.00 -0.42 0.90 -2.30 -2.12 0.00 0.00 175.29 171.35 1ixd n PRO 42 N 4.82 -0.39 -2.16 2.91 -0.02 -1.26 -4.84 135.00 134.06 1ixd n PRO 42 Ca -0.13 -0.06 -0.30 0.00 -2.02 0.00 0.00 63.50 61.00 1ixd n PRO 42 Cb 0.47 -2.20 -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 -4.28 2.79 0.00 0.52 0.04 -1.26 -3.35 135.00 129.45 1ixd s PRO 43 Ca 0.64 -0.69 0.00 0.00 0.04 0.00 0.00 61.00 60.99 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 0.61 -3.25 0.00 0.41 0.04 0.00 0.00 177.00 174.81 1ixd n GLY 44 N 6.58 1.46 3.06 0.56 0.00 -1.26 -5.10 105.19 110.49 1ixd n GLY 44 Ca 0.40 -0.07 -0.32 0.00 0.00 0.00 0.00 46.02 46.04 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 2.94 -0.45 0.99 2.34 -1.21 -5.08 118.68 118.21 1ixd s LEU 45 Ca 0.00 -1.16 -0.28 0.00 0.06 0.00 0.00 54.13 52.75 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 -0.15 1.53 0.21 -1.06 0.00 0.00 176.35 176.88 1ixd s ASN 46 N 1.21 6.10 -0.30 1.48 2.47 -1.26 -4.07 114.94 120.57 1ixd s ASN 46 Ca -0.05 0.74 -0.14 0.00 0.42 0.00 0.00 52.86 53.84 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 -1.64 0.89 -1.83 -3.72 0.00 0.00 177.10 170.72 1ixd s GLU 47 N 5.41 0.39 -0.54 0.43 -1.05 -1.26 -5.09 118.70 116.99 1ixd s GLU 47 Ca 0.63 0.94 -0.26 0.00 -0.15 0.00 0.00 54.97 56.13 1ixd s GLU 47 Cb -0.15 0.53 -0.06 0.00 -0.44 0.00 0.00 34.13 34.02 1ixd s GLU 47 CO 0.30 -0.13 2.24 0.08 0.95 0.00 0.00 175.26 178.70 1ixd s VAL 48 N 2.47 3.11 -0.27 1.83 1.01 -1.26 -4.21 120.40 123.09 1ixd s VAL 48 Ca -0.04 0.06 -0.06 0.00 0.00 0.00 0.00 61.98 61.93 1ixd s VAL 48 Cb -0.07 -3.30 -0.01 0.00 0.00 0.00 0.00 36.38 33.00 1ixd s VAL 48 CO -0.18 -0.29 0.06 -0.76 0.00 0.00 0.00 175.10 173.93 1ixd s LEU 49 N 11.30 3.57 -0.35 3.92 1.43 -0.35 0.85 118.68 139.05 1ixd s LEU 49 Ca 0.88 -0.50 -0.19 0.00 -1.03 0.00 0.00 54.13 53.28 1ixd s LEU 49 Cb -0.15 -1.87 -0.00 0.00 0.03 0.00 0.00 46.19 44.19 1ixd s LEU 49 CO 0.24 -0.12 0.59 0.00 0.23 0.00 0.00 176.35 177.29 1ixd s ALA 50 N 1.53 3.47 -0.48 4.21 0.00 0.96 -2.97 121.76 128.47 1ixd s ALA 50 Ca 0.04 -0.90 -0.28 0.00 0.00 0.00 0.00 51.96 50.83 1ixd s ALA 50 Cb -0.16 -3.11 -0.01 0.00 0.00 0.00 0.00 23.12 19.84 1ixd s ALA 50 CO 0.02 -1.27 1.77 0.20 0.00 0.00 0.00 175.76 176.47 1ixd s GLY 51 N 1.77 0.55 0.08 0.00 0.00 0.22 -2.98 107.32 106.96 1ixd s GLY 51 Ca 0.22 -0.26 -0.13 0.00 0.00 0.00 0.00 44.72 44.55 1ixd s GLY 51 CO 0.14 3.26 0.46 1.08 0.00 0.00 0.00 173.10 178.04 1ixd s LEU 52 N 7.71 4.39 -0.34 0.66 1.43 -0.57 0.11 118.68 132.07 1ixd s LEU 52 Ca 0.70 0.95 -0.06 0.00 -1.03 0.00 0.00 54.13 54.69 1ixd s LEU 52 Cb -0.16 -2.96 0.04 0.00 0.03 0.00 0.00 46.19 43.14 1ixd s LEU 52 CO 0.27 0.20 0.11 -0.70 0.23 0.00 0.00 176.35 176.46 1ixd s GLU 53 N -1.66 2.61 0.23 1.70 2.12 -0.63 0.17 118.70 123.24 1ixd s GLU 53 Ca 0.32 -1.20 -0.30 0.00 0.36 0.00 0.00 54.97 54.15 1ixd s GLU 53 Cb -0.15 -3.47 -0.09 0.00 0.26 0.00 0.00 34.13 30.67 1ixd s GLU 53 CO 0.17 -0.68 1.37 -0.51 -0.54 0.00 0.00 175.26 175.07 1ixd s LEU 54 N 1.40 4.40 0.26 2.70 1.43 -0.95 -2.88 118.68 125.05 1ixd s LEU 54 Ca -0.01 2.55 0.01 0.00 -1.03 0.00 0.00 54.13 55.64 1ixd s LEU 54 Cb -0.20 -3.62 0.35 0.00 0.03 0.00 0.00 46.19 42.75 1ixd s LEU 54 CO 0.03 -0.61 1.69 -0.33 0.23 0.00 0.00 176.35 177.36 1ixd h GLU 55 N 5.06 0.54 -5.50 1.70 3.07 -1.87 -3.43 114.58 114.15 1ixd h GLU 55 Ca -0.46 -0.21 -0.64 0.00 -0.50 0.00 0.00 59.36 57.55 1ixd h GLU 55 Cb 1.22 -0.03 -0.13 0.00 -0.84 0.00 0.00 28.75 28.96 1ixd h GLU 55 CO 0.76 0.75 -0.55 -0.51 -1.40 0.00 0.00 179.01 178.07 1ixd s ASP 56 N -6.80 5.77 -0.63 1.42 1.01 -1.26 -5.02 116.67 111.16 1ixd s ASP 56 Ca -0.07 0.19 -0.26 0.00 0.71 0.00 0.00 52.55 53.12 1ixd s ASP 56 Cb 0.13 -1.90 -0.10 0.00 1.01 0.00 0.00 42.92 42.06 1ixd s ASP 56 CO 0.80 0.27 2.41 -1.61 0.21 0.00 0.00 175.17 177.25 1ixd s GLU 57 N -0.20 1.86 -0.17 8.23 8.01 -1.26 -4.82 118.70 130.35 1ixd s GLU 57 Ca 0.08 1.00 -0.23 0.00 0.01 0.00 0.00 54.97 55.83 1ixd s GLU 57 Cb -0.12 -4.67 -0.02 0.00 -4.31 0.00 0.00 34.13 25.01 1ixd s GLU 57 CO 0.01 -3.82 0.75 0.00 0.01 0.00 0.00 175.26 172.21 1ixd s ALA 59 N 1.97 3.34 0.00 0.00 0.00 -1.26 -3.32 121.76 122.49 1ixd s ALA 59 Ca 0.34 1.14 0.00 0.00 0.00 0.00 0.00 51.96 53.45 1ixd s ALA 59 Cb -0.16 -3.91 0.00 0.00 0.00 0.00 0.00 23.12 19.05 1ixd s ALA 59 CO 0.12 -1.91 0.00 0.41 0.00 0.00 0.00 175.76 174.38 1ixd n GLY 60 N 4.87 0.93 3.27 0.00 0.00 -1.26 -5.14 105.19 107.85 1ixd n GLY 60 Ca 0.22 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.38 0.00 -1.41 0.00 -2.24 -1.19 -4.18 114.28 104.88 1ixd n THR 62 Ca 0.01 -1.96 -0.15 0.00 -2.27 0.00 0.00 64.05 59.68 1ixd n THR 62 Cb 0.66 -0.33 0.17 0.00 -2.10 0.00 0.00 70.33 68.74 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 -2.14 3.46 0.00 3.42 5.75 -1.26 -2.07 116.55 123.71 1ixd n ASP 63 Ca 0.08 -3.73 0.00 0.00 -0.01 0.00 0.00 54.79 51.13 1ixd n ASP 63 Cb 0.59 -0.72 0.00 0.00 -1.03 0.00 0.00 41.12 39.96 1ixd n ASP 63 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ixd n GLY 64 N -1.10 1.91 2.93 6.12 0.00 -1.26 -3.70 105.19 110.08 1ixd n GLY 64 Ca 0.46 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.20 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 -2.00 1.15 -0.29 2.61 -4.23 -1.26 -2.30 115.64 109.32 1ixd s THR 65 Ca 0.00 -0.43 -0.07 0.00 -1.18 0.00 0.00 61.69 60.01 1ixd s THR 65 Cb 0.00 -1.18 0.00 0.00 1.34 0.00 0.00 72.50 72.66 1ixd s THR 65 CO 0.00 0.34 0.09 0.12 -0.54 0.00 0.00 174.62 174.63 1ixd s PHE 66 N 1.65 3.15 -1.50 3.99 5.36 -1.02 -4.51 117.98 125.09 1ixd s PHE 66 Ca 0.04 -0.88 -0.06 0.00 -0.96 0.00 0.00 56.93 55.07 1ixd s PHE 66 Cb -0.13 -2.27 0.01 0.00 -0.34 0.00 0.00 43.02 40.29 1ixd s PHE 66 CO -0.09 -0.55 0.76 0.54 -1.46 0.00 0.00 175.22 174.42 1ixd n ARG 67 N 4.89 -5.68 -1.98 10.12 1.74 -1.26 -1.76 116.66 122.73 1ixd n ARG 67 Ca -0.15 0.89 -0.07 0.00 -0.77 0.00 0.00 57.85 57.75 1ixd n ARG 67 Cb 0.48 -5.79 -0.01 0.00 -1.02 0.00 0.00 32.46 26.13 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 -1.65 0.22 2.64 -0.13 0.00 -1.26 -5.01 105.19 100.00 1ixd n GLY 68 Ca -0.08 -0.62 -0.29 0.00 0.00 0.00 0.00 46.02 45.02 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 -2.33 0.78 0.25 2.61 2.01 -0.72 -5.11 115.64 113.12 1ixd s THR 69 Ca 0.00 -1.78 -0.30 0.00 0.31 0.00 0.00 61.69 59.92 1ixd s THR 69 Cb 0.00 -1.57 -0.10 0.00 0.01 0.00 0.00 72.50 70.83 1ixd s THR 69 CO 0.00 -0.82 1.51 -0.60 -0.69 0.00 0.00 174.62 174.02 1ixd s ARG 70 N 1.13 4.21 -0.05 4.92 3.52 -1.26 -2.43 118.95 128.99 1ixd s ARG 70 Ca 0.14 2.39 0.01 0.00 -0.13 0.00 0.00 55.73 58.15 1ixd s ARG 70 Cb -0.21 -3.09 -0.04 0.00 -1.56 0.00 0.00 34.95 30.05 1ixd s ARG 70 CO -0.12 -0.52 -0.04 0.66 -0.81 0.00 0.00 175.30 174.47 1ixd n TYR 71 N 2.62 0.00 -4.28 5.12 4.01 -0.97 -4.97 117.16 118.68 1ixd n TYR 71 Ca 0.09 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.64 1ixd n TYR 71 Cb 0.39 -0.22 -0.07 0.00 -0.31 0.00 0.00 39.34 39.13 1ixd n TYR 71 CO 0.00 0.00 0.00 1.97 -0.46 0.00 0.00 176.86 178.37 1ixd n PHE 72 N -2.59 -0.66 -3.98 -0.72 -1.74 -1.25 -4.98 117.46 101.54 1ixd n PHE 72 Ca -0.10 -2.57 -0.33 0.00 -0.56 0.00 0.00 57.45 53.89 1ixd n PHE 72 Cb 0.61 0.24 -0.14 0.00 1.52 0.00 0.00 39.48 41.71 1ixd n PHE 72 CO 0.00 0.00 0.00 0.95 -0.56 0.00 0.00 176.76 177.15 1ixd s THR 73 N -3.22 2.57 0.31 1.97 -4.23 -1.26 -4.72 115.64 107.06 1ixd s THR 73 Ca 0.35 -1.69 0.05 0.00 -1.18 0.00 0.00 61.69 59.22 1ixd s THR 73 Cb 0.02 -2.58 -0.02 0.00 1.34 0.00 0.00 72.50 71.26 1ixd s THR 73 CO 0.25 -0.20 0.17 0.00 -0.54 0.00 0.00 174.62 174.30 1ixd s ALA 75 N -2.99 2.21 0.36 0.00 0.00 -1.26 -4.78 121.76 115.30 1ixd s ALA 75 Ca 0.23 0.10 -0.25 0.00 0.00 0.00 0.00 51.96 52.04 1ixd s ALA 75 Cb 0.01 -3.21 -0.09 0.00 0.00 0.00 0.00 23.12 19.82 1ixd s ALA 75 CO 0.17 -1.75 1.02 -0.51 0.00 0.00 0.00 175.76 174.68 1ixd s LEU 76 N -5.88 4.26 -1.51 0.00 1.43 -1.26 -3.51 118.68 112.21 1ixd s LEU 76 Ca 0.61 1.99 -0.05 0.00 -1.03 0.00 0.00 54.13 55.65 1ixd s LEU 76 Cb -0.16 -4.06 0.01 0.00 0.03 0.00 0.00 46.19 42.01 1ixd s LEU 76 CO 0.56 -0.30 0.69 0.29 0.23 0.00 0.00 176.35 177.82 1ixd n LYS 77 N 0.30 -5.31 -2.48 1.70 4.76 -1.08 -4.88 118.16 111.17 1ixd n LYS 77 Ca 0.03 0.89 -0.01 0.00 -2.87 0.00 0.00 58.31 56.35 1ixd n LYS 77 Cb 0.49 -5.74 0.06 0.00 -1.84 0.00 0.00 35.03 28.00 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 -4.13 1.27 -3.54 1.97 5.02 -1.04 -1.80 118.16 115.91 1ixd n LYS 78 Ca -0.09 -2.33 -0.28 0.00 -2.02 0.00 0.00 58.31 53.59 1ixd n LYS 78 Cb 0.61 -0.54 -0.15 0.00 -0.02 0.00 0.00 35.03 34.93 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 -1.69 0.51 -0.25 7.82 0.00 -0.88 -2.24 121.76 125.03 1ixd s ALA 79 Ca 0.19 -0.90 0.00 0.00 0.00 0.00 0.00 51.96 51.25 1ixd s ALA 79 Cb 0.35 -1.36 0.04 0.00 0.00 0.00 0.00 23.12 22.15 1ixd s ALA 79 CO -0.08 -1.57 -0.09 -1.17 0.00 0.00 0.00 175.76 172.85 1ixd s LEU 80 N 2.13 3.23 0.15 0.00 2.96 0.12 -3.15 118.68 124.11 1ixd s LEU 80 Ca 0.08 -1.06 -0.25 0.00 -0.22 0.00 0.00 54.13 52.68 1ixd s LEU 80 Cb -0.16 -1.61 -0.08 0.00 0.50 0.00 0.00 46.19 44.84 1ixd s LEU 80 CO -0.32 -0.15 0.78 -0.36 -1.32 0.00 0.00 176.35 174.98 1ixd s PHE 81 N 1.24 3.88 0.19 5.38 0.40 -1.26 -1.51 117.98 126.31 1ixd s PHE 81 Ca -0.03 1.61 -0.10 0.00 -0.60 0.00 0.00 56.93 57.82 1ixd s PHE 81 Cb -0.18 -2.78 -0.01 0.00 0.51 0.00 0.00 43.02 40.57 1ixd s PHE 81 CO -0.05 0.48 0.34 0.14 0.70 0.00 0.00 175.22 176.83 1ixd s VAL 82 N -0.97 0.04 -0.02 -0.44 -7.23 -1.16 -4.95 120.40 105.67 1ixd s VAL 82 Ca 0.36 -1.39 -0.30 0.00 -1.81 0.00 0.00 61.98 58.84 1ixd s VAL 82 Cb -0.23 -1.97 -0.06 0.00 0.56 0.00 0.00 36.38 34.68 1ixd s VAL 82 CO 0.26 -0.18 1.55 -0.54 -0.31 0.00 0.00 175.10 175.88 1ixd s LYS 83 N -3.99 4.22 0.29 4.82 1.02 -1.26 -0.03 119.74 124.81 1ixd s LYS 83 Ca 0.20 2.11 -0.01 0.00 0.02 0.00 0.00 55.97 58.29 1ixd s LYS 83 Cb 0.02 -3.77 0.46 0.00 -0.52 0.00 0.00 37.83 34.02 1ixd s LYS 83 CO 0.03 -0.73 1.94 1.25 -0.92 0.00 0.00 175.35 176.92 1ixd h LEU 84 N 9.31 0.96 -2.03 3.17 5.85 0.13 -0.64 115.31 132.06 1ixd h LEU 84 Ca -0.38 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.30 1ixd h LEU 84 Cb 1.18 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 41.98 1ixd h LEU 84 CO 0.94 0.66 -0.09 0.07 -0.34 0.00 0.00 178.44 179.67 1ixd h LYS 85 N 1.11 0.00 -0.95 1.25 2.10 -1.91 -2.11 116.57 116.06 1ixd h LYS 85 Ca 0.35 0.00 -0.56 0.00 -2.00 0.00 0.00 60.65 58.44 1ixd h LYS 85 Cb 0.02 0.00 -0.29 0.00 -0.90 0.00 0.00 32.23 31.05 1ixd h LYS 85 CO -0.10 0.09 0.65 0.43 -2.00 0.00 0.00 179.45 178.52 1ixd n SER 86 N -3.65 5.14 -4.54 7.07 7.64 -0.25 -4.95 113.62 120.08 1ixd n SER 86 Ca -0.02 -3.69 -0.31 0.00 1.01 0.00 0.00 58.87 55.86 1ixd n SER 86 Cb 0.21 -0.87 -0.11 0.00 -1.01 0.00 0.00 64.21 62.43 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 -1.58 2.16 0.07 0.00 1.81 0.18 -4.93 118.95 116.66 1ixd s ARG 88 Ca 0.17 -0.91 -0.34 0.00 -1.72 0.00 0.00 55.73 52.93 1ixd s ARG 88 Cb -0.11 -2.16 -0.14 0.00 -0.45 0.00 0.00 34.95 32.10 1ixd s ARG 88 CO 0.08 0.57 1.65 -2.30 -0.68 0.00 0.00 175.30 174.61 1ixd n PRO 89 N 2.08 2.02 -3.45 3.54 -0.02 -1.26 -0.24 135.00 137.67 1ixd n PRO 89 Ca -0.16 0.73 -0.43 0.00 -2.02 0.00 0.00 63.50 61.62 1ixd n PRO 89 Cb 0.52 -2.51 -0.07 0.00 -0.02 0.00 0.00 33.50 31.42 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 1.87 5.95 -0.44 2.55 2.15 -1.00 -4.72 116.67 123.04 1ixd s ASP 90 Ca 0.84 -1.66 0.03 0.00 0.43 0.00 0.00 52.55 52.20 1ixd s ASP 90 Cb -0.73 -2.11 0.61 0.00 -0.30 0.00 0.00 42.92 40.40 1ixd s ASP 90 CO 0.44 -0.70 1.87 -0.24 -0.17 0.00 0.00 175.17 176.37 1ixd n SER 91 N 5.09 3.98 0.16 -0.34 2.88 -1.26 -4.47 113.62 119.66 1ixd n SER 91 Ca -0.11 -3.52 0.02 0.00 -1.33 0.00 0.00 58.87 53.92 1ixd n SER 91 Cb 0.42 -0.83 0.34 0.00 -0.75 0.00 0.00 64.21 63.38 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 1.01 0.06 -0.17 -1.46 2.47 -1.97 -2.94 114.38 111.38 1ixd h ARG 92 Ca 0.60 -0.02 -0.08 0.00 -1.26 0.00 0.00 59.98 59.22 1ixd h ARG 92 Cb 2.62 -0.00 -0.05 0.00 -1.65 0.00 0.00 29.97 30.89 1ixd h ARG 92 CO 1.07 0.41 -0.21 1.19 0.56 0.00 0.00 179.97 182.99 1ixd n PHE 93 N -4.10 0.55 -3.77 3.04 3.01 -1.26 -5.00 117.46 109.93 1ixd n PHE 93 Ca -0.02 -1.42 -0.36 0.00 1.01 0.00 0.00 57.45 56.66 1ixd n PHE 93 Cb 0.40 -0.35 -0.10 0.00 -0.01 0.00 0.00 39.48 39.43 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 -3.16 3.48 -0.08 4.37 0.00 -1.11 -5.08 121.76 120.17 1ixd s ALA 94 Ca 0.40 -0.89 -0.15 0.00 0.00 0.00 0.00 51.96 51.32 1ixd s ALA 94 Cb 0.37 -2.18 -0.05 0.00 0.00 0.00 0.00 23.12 21.27 1ixd s ALA 94 CO -0.01 -0.15 0.38 -1.12 0.00 0.00 0.00 175.76 174.85 1ixd s SER 95 N 0.98 6.65 -0.29 0.00 0.01 -1.26 -5.04 113.70 114.74 1ixd s SER 95 Ca 0.06 0.77 -0.15 0.00 1.31 0.00 0.00 55.95 57.94 1ixd s SER 95 Cb -0.14 -2.23 0.13 0.00 0.21 0.00 0.00 66.02 63.99 1ixd s SER 95 CO 0.03 0.18 0.83 -0.22 0.41 0.00 0.00 173.24 174.48 1ixd s LEU 96 N -0.20 -0.77 0.11 2.44 2.96 -1.26 -5.17 118.68 116.79 1ixd s LEU 96 Ca 0.22 1.16 0.07 0.00 -0.22 0.00 0.00 54.13 55.35 1ixd s LEU 96 Cb -0.15 2.02 -0.04 0.00 0.50 0.00 0.00 46.19 48.52 1ixd s LEU 96 CO 0.09 -0.17 -0.09 -1.10 -1.32 0.00 0.00 176.35 173.76 1ixd s GLN 97 N 1.90 2.15 0.84 1.98 -1.52 -1.26 -5.11 119.66 118.65 1ixd s GLN 97 Ca -0.08 -1.04 -0.12 0.00 -1.95 0.00 0.00 55.36 52.18 1ixd s GLN 97 Cb -0.06 -2.31 0.18 0.00 -0.22 0.00 0.00 33.01 30.60 1ixd s GLN 97 CO -0.18 0.50 0.41 -2.30 -0.25 0.00 0.00 175.29 173.47 1ixd n PRO 98 N 0.59 -1.81 -0.02 2.91 -0.02 -1.26 -5.03 135.00 130.37 1ixd n PRO 98 Ca -0.13 -0.68 -0.03 0.00 -2.02 0.00 0.00 63.50 60.64 1ixd n PRO 98 Cb 0.53 -1.19 -0.01 0.00 -0.02 0.00 0.00 33.50 32.81 1ixd n PRO 98 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1ixd n SER 99 N -2.27 0.86 0.00 2.55 3.41 -1.26 -5.13 113.62 111.78 1ixd n SER 99 Ca 0.06 0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.81 1ixd n SER 99 Cb 0.28 -0.44 0.00 0.00 -0.26 0.00 0.00 64.21 63.79 1ixd n SER 99 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ixd n GLY 100 N 2.32 0.46 3.66 5.00 0.00 -1.26 -4.94 105.19 110.43 1ixd n GLY 100 Ca -0.04 -0.75 -0.52 0.00 0.00 0.00 0.00 46.02 44.71 1ixd n GLY 100 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1ixd n PRO 101 N 0.27 1.53 -2.91 1.61 -0.02 -1.26 -3.19 135.00 131.03 1ixd n PRO 101 Ca 0.00 0.56 -0.03 0.00 -2.02 0.00 0.00 63.50 62.00 1ixd n PRO 101 Cb 0.00 -2.27 0.00 0.00 -0.02 0.00 0.00 33.50 31.21 1ixd n PRO 101 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1ixd n SER 102 N 4.36 -7.66 -4.86 2.55 7.64 -1.26 -4.99 113.62 109.40 1ixd n SER 102 Ca 0.21 0.20 -0.31 0.00 1.01 0.00 0.00 58.87 59.98 1ixd n SER 102 Cb 0.21 -5.20 -0.02 0.00 -1.01 0.00 0.00 64.21 58.19 1ixd n SER 102 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1ixd s SER 103 N -2.78 6.48 0.00 6.43 0.01 -1.19 -5.28 113.70 117.38 1ixd s SER 103 Ca 0.11 1.42 0.00 0.00 1.31 0.00 0.00 55.95 58.79 1ixd s SER 103 Cb -0.03 -2.45 0.00 0.00 0.21 0.00 0.00 66.02 63.75 1ixd s SER 103 CO 0.73 -0.63 0.10 0.61 0.41 0.00 0.00 173.24 174.46