#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 -0.54 -3.22 1.61 0.02 -2.13 -3.43 113.55 105.86 1ixd h SER 2 Ca 0.00 0.02 -0.53 0.00 -0.84 0.00 0.00 61.79 60.44 1ixd h SER 2 Cb 0.00 0.14 0.07 0.00 0.14 0.00 0.00 62.40 62.75 1ixd h SER 2 CO 0.00 -0.26 0.89 -0.44 -1.14 0.00 0.00 176.83 175.88 1ixd s SER 3 N -3.94 6.42 0.00 3.07 0.01 -1.26 -4.88 113.70 113.12 1ixd s SER 3 Ca -0.09 2.88 0.00 0.00 1.31 0.00 0.00 55.95 60.05 1ixd s SER 3 Cb 0.01 -2.63 0.00 0.00 0.21 0.00 0.00 66.02 63.61 1ixd s SER 3 CO 0.28 -0.89 0.00 0.61 0.41 0.00 0.00 173.24 173.65 1ixd n GLY 4 N 2.51 3.89 3.91 3.44 0.00 -1.26 -5.14 105.19 112.53 1ixd n GLY 4 Ca 0.09 -0.77 -0.28 0.00 0.00 0.00 0.00 46.02 45.07 1ixd n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ixd s SER 5 N 0.00 6.38 -0.33 1.61 1.04 -1.26 -5.03 113.70 116.11 1ixd s SER 5 Ca 0.00 0.78 -0.29 0.00 0.48 0.00 0.00 55.95 56.92 1ixd s SER 5 Cb 0.00 -2.17 0.01 0.00 0.10 0.00 0.00 66.02 63.96 1ixd s SER 5 CO 0.00 -0.34 1.25 -0.44 0.98 0.00 0.00 173.24 174.68 1ixd s SER 6 N -3.58 6.69 -0.72 7.02 0.01 -1.26 -4.98 113.70 116.89 1ixd s SER 6 Ca 0.45 1.06 -0.03 0.00 1.31 0.00 0.00 55.95 58.74 1ixd s SER 6 Cb -0.10 -2.54 0.18 0.00 0.21 0.00 0.00 66.02 63.77 1ixd s SER 6 CO 0.35 -1.09 0.56 -0.83 0.41 0.00 0.00 173.24 172.64 1ixd s GLY 7 N 2.62 2.68 0.38 3.44 0.00 -1.26 -4.91 107.32 110.27 1ixd s GLY 7 Ca 0.54 -3.44 0.04 0.00 0.00 0.00 0.00 44.72 41.86 1ixd s GLY 7 CO 0.23 1.14 2.03 1.41 0.00 0.00 0.00 173.10 177.91 1ixd h LEU 8 N 6.79 0.61 -2.42 0.66 3.38 -1.99 -3.38 115.31 118.95 1ixd h LEU 8 Ca 0.04 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.91 1ixd h LEU 8 Cb 0.92 -0.15 -0.08 0.00 0.09 0.00 0.00 40.66 41.44 1ixd h LEU 8 CO 0.75 0.45 -0.17 0.00 0.09 0.00 0.00 178.44 179.56 1ixd n ALA 9 N -2.46 1.37 -2.66 1.53 0.00 -1.26 -5.04 120.51 111.99 1ixd n ALA 9 Ca 0.05 -0.46 -0.04 0.00 0.00 0.00 0.00 53.44 52.98 1ixd n ALA 9 Cb 0.05 -0.42 0.07 0.00 0.00 0.00 0.00 19.45 19.15 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 -0.29 0.08 -0.11 0.00 0.00 -1.26 -4.77 117.12 110.76 1ixd n MET 10 Ca -0.15 -0.64 -0.06 0.00 0.00 0.00 0.00 57.70 56.85 1ixd n MET 10 Cb 0.58 -0.06 0.02 0.00 0.00 0.00 0.00 33.22 33.76 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 3.32 0.33 0.19 3.17 0.11 -1.89 -3.13 132.00 134.10 1ixd h PRO 11 Ca -0.19 -0.02 -0.32 0.00 0.11 0.00 0.00 66.00 65.58 1ixd h PRO 11 Cb 1.21 -0.07 0.02 0.00 0.11 0.00 0.00 31.00 32.26 1ixd h PRO 11 CO -0.20 0.22 -1.44 -1.00 -0.21 0.00 0.00 178.00 175.37 1ixd h PRO 12 N 0.34 0.41 0.00 1.05 0.13 -1.99 -3.48 132.00 128.46 1ixd h PRO 12 Ca 0.16 -0.70 0.00 0.00 -0.87 0.00 0.00 66.00 64.60 1ixd h PRO 12 Cb 0.11 0.26 0.00 0.00 0.13 0.00 0.00 31.00 31.49 1ixd h PRO 12 CO -0.14 1.32 0.00 0.41 -0.23 0.00 0.00 178.00 179.36 1ixd n GLY 13 N 1.66 0.62 3.22 1.56 0.00 -1.18 -5.16 105.19 105.91 1ixd n GLY 13 Ca -0.15 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.97 2.20 0.19 1.61 -0.87 -1.26 -4.81 114.94 111.03 1ixd s ASN 14 Ca 0.00 -0.52 -0.12 0.00 -1.57 0.00 0.00 52.86 50.65 1ixd s ASN 14 Cb 0.00 -0.16 0.12 0.00 -0.02 0.00 0.00 41.25 41.19 1ixd s ASN 14 CO 0.00 0.10 1.84 -1.28 -2.57 0.00 0.00 177.10 175.19 1ixd h SER 15 N 4.77 0.79 0.00 -1.22 0.87 -1.87 -3.41 113.55 113.49 1ixd h SER 15 Ca -0.41 -0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.10 1ixd h SER 15 Cb 1.17 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 62.93 1ixd h SER 15 CO 0.43 0.61 0.00 1.41 -0.53 0.00 0.00 176.83 178.75 1ixd n HIS 16 N -4.58 -2.65 -2.68 2.24 8.25 -1.26 -4.92 115.22 109.61 1ixd n HIS 16 Ca 0.05 0.24 -0.05 0.00 -0.26 0.00 0.00 57.72 57.70 1ixd n HIS 16 Cb 0.04 1.01 0.06 0.00 1.12 0.00 0.00 29.99 32.23 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 -1.25 -0.26 3.55 -1.41 0.00 -1.26 -5.09 105.19 99.46 1ixd n GLY 17 Ca 0.00 0.19 -0.40 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.17 3.25 0.00 0.99 1.43 -1.26 -4.89 118.68 116.03 1ixd s LEU 18 Ca 0.15 -0.56 0.06 0.00 -1.03 0.00 0.00 54.13 52.75 1ixd s LEU 18 Cb 0.23 -2.56 -0.02 0.00 0.03 0.00 0.00 46.19 43.87 1ixd s LEU 18 CO -0.08 -1.91 0.22 -1.84 0.23 0.00 0.00 176.35 172.97 1ixd n GLU 19 N 9.21 0.45 -1.71 1.70 0.28 -1.26 -5.05 120.64 124.25 1ixd n GLU 19 Ca 0.15 -3.15 -0.43 0.00 -0.16 0.00 0.00 57.16 53.57 1ixd n GLU 19 Cb 0.50 2.30 -0.03 0.00 1.43 0.00 0.00 31.44 35.64 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 -0.68 0.31 0.00 3.84 0.31 -1.26 -1.75 118.33 119.10 1ixd n VAL 20 Ca 0.03 -0.08 0.00 0.00 -0.01 0.00 0.00 64.34 64.28 1ixd n VAL 20 Cb 0.57 -1.85 0.00 0.00 -0.91 0.00 0.00 33.84 31.65 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 3.30 2.89 3.75 2.92 0.00 -0.88 -4.98 105.19 112.18 1ixd n GLY 21 Ca 0.14 -0.05 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 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 0.75 7.51 0.54 1.61 0.01 -0.72 -4.75 113.70 118.64 1ixd s SER 22 Ca 0.00 1.79 -0.19 0.00 1.31 0.00 0.00 55.95 58.86 1ixd s SER 22 Cb 0.00 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.60 1ixd s SER 22 CO 0.00 0.07 1.08 -0.76 0.41 0.00 0.00 173.24 174.05 1ixd s LEU 23 N -0.64 3.73 0.29 2.44 1.43 -1.26 -1.80 118.68 122.86 1ixd s LEU 23 Ca 0.42 2.02 -0.16 0.00 -1.03 0.00 0.00 54.13 55.38 1ixd s LEU 23 Cb -0.24 -4.56 0.01 0.00 0.03 0.00 0.00 46.19 41.43 1ixd s LEU 23 CO 0.29 -1.07 0.63 0.00 0.23 0.00 0.00 176.35 176.43 1ixd s ALA 24 N -1.99 -0.68 0.12 4.21 0.00 -0.93 -2.90 121.76 119.58 1ixd s ALA 24 Ca 0.69 -0.65 0.04 0.00 0.00 0.00 0.00 51.96 52.04 1ixd s ALA 24 Cb -0.20 0.93 -0.04 0.00 0.00 0.00 0.00 23.12 23.81 1ixd s ALA 24 CO 0.27 -0.95 -0.10 -2.00 0.00 0.00 0.00 175.76 172.97 1ixd s GLU 25 N -3.70 0.94 0.10 0.00 2.12 0.22 -3.65 118.70 114.73 1ixd s GLU 25 Ca 0.17 -1.28 0.10 0.00 0.36 0.00 0.00 54.97 54.32 1ixd s GLU 25 Cb -0.04 -0.58 -0.04 0.00 0.26 0.00 0.00 34.13 33.73 1ixd s GLU 25 CO 0.09 0.08 -0.26 0.08 -0.54 0.00 0.00 175.26 174.71 1ixd s VAL 26 N -2.78 2.19 -1.09 3.70 1.01 -1.26 -0.21 120.40 121.96 1ixd s VAL 26 Ca 0.10 -1.63 -0.15 0.00 0.00 0.00 0.00 61.98 60.30 1ixd s VAL 26 Cb -0.01 -1.92 0.17 0.00 0.00 0.00 0.00 36.38 34.62 1ixd s VAL 26 CO 0.00 0.17 1.28 -0.54 0.00 0.00 0.00 175.10 176.01 1ixd s LYS 27 N -1.78 3.91 0.34 2.72 1.02 -1.24 -4.87 119.74 119.84 1ixd s LYS 27 Ca 0.13 -2.35 0.04 0.00 0.02 0.00 0.00 55.97 53.81 1ixd s LYS 27 Cb -0.10 -4.95 -0.01 0.00 -0.52 0.00 0.00 37.83 32.25 1ixd s LYS 27 CO 0.05 -1.71 0.13 -1.91 -0.92 0.00 0.00 175.35 170.99 1ixd n GLU 28 N 5.66 0.61 0.38 1.68 4.07 -1.26 -5.08 120.64 126.70 1ixd n GLU 28 Ca 0.30 -2.94 -0.17 0.00 -0.06 0.00 0.00 57.16 54.30 1ixd n GLU 28 Cb 0.45 1.66 -0.08 0.00 -0.06 0.00 0.00 31.44 33.41 1ixd n GLU 28 CO 0.00 0.00 0.00 -0.91 -0.06 0.00 0.00 177.13 176.16 1ixd h ASN 29 N 1.42 -0.83 -3.40 4.31 2.35 -2.05 -3.41 115.58 113.97 1ixd h ASN 29 Ca -0.27 0.01 -0.56 0.00 -0.55 0.00 0.00 56.30 54.93 1ixd h ASN 29 Cb 1.04 0.22 -0.06 0.00 0.05 0.00 0.00 38.32 39.56 1ixd h ASN 29 CO 0.42 -0.49 1.02 -2.16 -1.65 0.00 0.00 177.43 174.57 1ixd s PRO 30 N -5.19 3.60 -0.88 0.81 0.04 -1.26 -4.95 135.00 127.17 1ixd s PRO 30 Ca -0.16 0.76 -0.25 0.00 0.04 0.00 0.00 61.00 61.39 1ixd s PRO 30 Cb 0.02 -3.99 -0.05 0.00 0.04 0.00 0.00 34.50 30.51 1ixd s PRO 30 CO 0.51 -1.54 1.99 -1.25 0.04 0.00 0.00 177.00 176.75 1ixd s PRO 31 N 4.82 2.47 0.46 0.56 0.04 -1.26 -4.93 135.00 137.15 1ixd s PRO 31 Ca 0.56 -0.17 0.06 0.00 0.04 0.00 0.00 61.00 61.49 1ixd s PRO 31 Cb -0.11 -5.00 -0.02 0.00 0.04 0.00 0.00 34.50 29.41 1ixd s PRO 31 CO 0.32 -3.44 0.25 -0.59 0.04 0.00 0.00 177.00 173.58 1ixd s PHE 32 N 10.47 2.30 -0.01 0.56 -0.12 -1.26 -5.15 117.98 124.76 1ixd s PHE 32 Ca 0.72 -0.67 0.02 0.00 -0.05 0.00 0.00 56.93 56.94 1ixd s PHE 32 Cb -0.08 -1.95 0.00 0.00 -0.63 0.00 0.00 43.02 40.37 1ixd s PHE 32 CO 0.01 -0.02 -0.06 0.71 -0.05 0.00 0.00 175.22 175.81 1ixd s TYR 33 N -2.65 0.60 0.30 3.49 2.02 -1.26 -4.68 117.35 115.18 1ixd s TYR 33 Ca 0.37 -0.13 -0.16 0.00 -0.37 0.00 0.00 57.07 56.79 1ixd s TYR 33 Cb 0.01 -0.44 0.02 0.00 -0.40 0.00 0.00 41.96 41.15 1ixd s TYR 33 CO 0.21 -0.06 0.65 0.20 -1.57 0.00 0.00 175.55 174.99 1ixd s GLY 34 N 0.14 0.33 0.07 0.71 0.00 -1.24 -3.16 107.32 104.17 1ixd s GLY 34 Ca -0.01 -0.68 0.08 0.00 0.00 0.00 0.00 44.72 44.10 1ixd s GLY 34 CO -0.00 -0.37 -0.18 0.54 0.00 0.00 0.00 173.10 173.09 1ixd s VAL 35 N -3.47 2.84 0.56 1.40 0.11 -1.18 -2.19 120.40 118.46 1ixd s VAL 35 Ca 0.17 -1.28 -0.21 0.00 -2.93 0.00 0.00 61.98 57.74 1ixd s VAL 35 Cb -0.04 -2.23 -0.04 0.00 -1.53 0.00 0.00 36.38 32.53 1ixd s VAL 35 CO 0.10 0.26 1.28 -0.63 -3.33 0.00 0.00 175.10 172.77 1ixd s ILE 36 N -1.00 2.40 0.08 7.04 1.01 -0.75 -1.25 121.20 128.73 1ixd s ILE 36 Ca 0.16 0.28 0.00 0.00 0.00 0.00 0.00 60.65 61.09 1ixd s ILE 36 Cb -0.11 -3.13 0.00 0.00 0.01 0.00 0.00 42.46 39.23 1ixd s ILE 36 CO 0.07 -0.02 0.00 0.54 0.00 0.00 0.00 174.94 175.53 1ixd n ARG 37 N -1.19 0.00 -5.10 2.79 5.12 0.30 -2.07 116.66 116.50 1ixd n ARG 37 Ca 0.11 0.00 -0.31 0.00 -1.93 0.00 0.00 57.85 55.73 1ixd n ARG 37 Cb 0.47 -0.09 -0.17 0.00 -1.16 0.00 0.00 32.46 31.51 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 -1.38 2.35 -0.29 -1.55 -0.00 -1.24 -4.68 118.94 112.15 1ixd s TRP 38 Ca 0.00 -0.95 0.03 0.00 -0.00 0.00 0.00 56.10 55.18 1ixd s TRP 38 Cb 0.00 -1.59 0.08 0.00 -0.00 0.00 0.00 33.47 31.96 1ixd s TRP 38 CO 0.00 -0.39 -0.04 0.42 -0.00 0.00 0.00 176.95 176.94 1ixd s ILE 39 N 0.39 2.11 0.06 5.86 1.01 -1.26 0.67 121.20 130.05 1ixd s ILE 39 Ca -0.18 -1.86 -0.04 0.00 0.00 0.00 0.00 60.65 58.57 1ixd s ILE 39 Cb -0.18 -2.37 0.02 0.00 0.01 0.00 0.00 42.46 39.94 1ixd s ILE 39 CO 0.08 -0.27 0.22 0.61 0.00 0.00 0.00 174.94 175.58 1ixd n GLY 40 N 4.40 1.38 2.96 6.18 0.00 -1.17 -4.93 105.19 114.02 1ixd n GLY 40 Ca -0.07 -1.01 -0.30 0.00 0.00 0.00 0.00 46.02 44.65 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 -2.02 1.87 0.92 1.61 -0.21 -1.26 -1.39 119.66 119.19 1ixd s GLN 41 Ca 0.05 -0.70 -0.11 0.00 0.02 0.00 0.00 55.36 54.61 1ixd s GLN 41 Cb -0.01 -2.24 0.11 0.00 1.00 0.00 0.00 33.01 31.86 1ixd s GLN 41 CO 0.02 -0.40 0.91 -2.30 -2.12 0.00 0.00 175.29 171.39 1ixd n PRO 42 N 4.76 -0.35 -2.16 2.91 -0.02 -1.26 -4.84 135.00 134.04 1ixd n PRO 42 Ca -0.14 -0.04 -0.30 0.00 -2.02 0.00 0.00 63.50 61.00 1ixd n PRO 42 Cb 0.47 -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 -4.25 2.77 0.00 0.52 0.04 -1.26 -3.35 135.00 129.47 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 6.56 1.45 3.06 0.56 0.00 -1.26 -5.10 105.19 110.46 1ixd n GLY 44 Ca 0.41 -0.06 -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 2.82 -0.45 0.99 2.34 -1.21 -5.08 118.68 118.09 1ixd s LEU 45 Ca 0.00 -1.09 -0.28 0.00 0.06 0.00 0.00 54.13 52.81 1ixd s LEU 45 Cb 0.00 -1.44 0.00 0.00 -0.56 0.00 0.00 46.19 44.20 1ixd s LEU 45 CO 0.00 -0.14 1.52 0.21 -1.06 0.00 0.00 176.35 176.88 1ixd s ASN 46 N 1.23 6.12 -0.30 1.48 3.84 -1.26 -4.07 114.94 121.98 1ixd s ASN 46 Ca -0.04 0.74 -0.14 0.00 0.21 0.00 0.00 52.86 53.64 1ixd s ASN 46 Cb -0.17 -2.54 0.15 0.00 -0.55 0.00 0.00 41.25 38.14 1ixd s ASN 46 CO -0.08 -1.63 0.88 -1.83 -2.79 0.00 0.00 177.10 171.65 1ixd s GLU 47 N 5.38 0.40 -0.53 0.43 -1.05 -1.26 -5.10 118.70 116.97 1ixd s GLU 47 Ca 0.63 0.96 -0.26 0.00 -0.15 0.00 0.00 54.97 56.15 1ixd s GLU 47 Cb -0.14 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 2.20 0.08 0.95 0.00 0.00 175.26 178.66 1ixd s VAL 48 N 2.48 3.14 -0.31 1.83 1.01 -1.26 -4.20 120.40 123.09 1ixd s VAL 48 Ca -0.04 0.08 -0.08 0.00 0.00 0.00 0.00 61.98 61.94 1ixd s VAL 48 Cb -0.08 -3.36 0.00 0.00 0.00 0.00 0.00 36.38 32.95 1ixd s VAL 48 CO -0.18 -0.35 0.12 -0.76 0.00 0.00 0.00 175.10 173.93 1ixd s LEU 49 N 11.02 4.01 -0.35 3.92 1.43 -0.48 0.69 118.68 138.91 1ixd s LEU 49 Ca 0.86 -0.66 -0.19 0.00 -1.03 0.00 0.00 54.13 53.11 1ixd s LEU 49 Cb -0.15 -1.94 -0.00 0.00 0.03 0.00 0.00 46.19 44.13 1ixd s LEU 49 CO 0.24 -0.21 0.59 0.00 0.23 0.00 0.00 176.35 177.20 1ixd s ALA 50 N 1.55 3.47 -0.48 4.21 0.00 0.64 -3.02 121.76 128.13 1ixd s ALA 50 Ca 0.03 -0.90 -0.27 0.00 0.00 0.00 0.00 51.96 50.82 1ixd s ALA 50 Cb -0.17 -3.11 -0.02 0.00 0.00 0.00 0.00 23.12 19.82 1ixd s ALA 50 CO 0.04 -1.27 1.81 0.20 0.00 0.00 0.00 175.76 176.53 1ixd s GLY 51 N 1.77 0.50 0.17 0.00 0.00 0.21 -3.12 107.32 106.85 1ixd s GLY 51 Ca 0.22 -0.24 -0.13 0.00 0.00 0.00 0.00 44.72 44.57 1ixd s GLY 51 CO 0.14 3.31 0.55 1.08 0.00 0.00 0.00 173.10 178.18 1ixd s LEU 52 N 7.94 4.30 -0.35 0.66 1.43 -0.81 0.11 118.68 131.96 1ixd s LEU 52 Ca 0.72 1.03 -0.02 0.00 -1.03 0.00 0.00 54.13 54.84 1ixd s LEU 52 Cb -0.17 -3.36 0.08 0.00 0.03 0.00 0.00 46.19 42.77 1ixd s LEU 52 CO 0.27 0.06 0.09 -0.70 0.23 0.00 0.00 176.35 176.30 1ixd s GLU 53 N -2.17 2.17 0.35 1.70 2.12 -0.38 0.39 118.70 122.89 1ixd s GLU 53 Ca 0.40 -1.55 -0.28 0.00 0.36 0.00 0.00 54.97 53.90 1ixd s GLU 53 Cb -0.14 -3.36 -0.10 0.00 0.26 0.00 0.00 34.13 30.79 1ixd s GLU 53 CO 0.20 -0.84 1.32 -0.51 -0.54 0.00 0.00 175.26 174.88 1ixd s LEU 54 N 1.18 4.37 0.20 2.70 1.43 -1.10 -3.11 118.68 124.35 1ixd s LEU 54 Ca 0.02 2.71 0.06 0.00 -1.03 0.00 0.00 54.13 55.89 1ixd s LEU 54 Cb -0.21 -3.71 0.11 0.00 0.03 0.00 0.00 46.19 42.41 1ixd s LEU 54 CO -0.03 -0.63 1.46 -0.33 0.23 0.00 0.00 176.35 177.05 1ixd h GLU 55 N 3.19 0.12 -5.48 1.70 4.39 -1.89 -3.43 114.58 113.18 1ixd h GLU 55 Ca -0.49 -0.12 -0.60 0.00 0.34 0.00 0.00 59.36 58.49 1ixd h GLU 55 Cb 1.23 0.03 -0.11 0.00 -0.10 0.00 0.00 28.75 29.80 1ixd h GLU 55 CO 0.65 0.84 -0.15 0.34 -1.16 0.00 0.00 179.01 179.52 1ixd s ASP 56 N -6.87 6.49 -0.57 1.42 2.15 -1.26 -5.00 116.67 113.03 1ixd s ASP 56 Ca -0.02 0.58 -0.26 0.00 0.43 0.00 0.00 52.55 53.28 1ixd s ASP 56 Cb 0.11 -2.25 -0.04 0.00 -0.30 0.00 0.00 42.92 40.43 1ixd s ASP 56 CO 0.80 -0.10 2.10 -1.61 -0.17 0.00 0.00 175.17 176.20 1ixd s GLU 57 N 1.36 2.38 -0.22 4.34 2.02 -1.26 -4.80 118.70 122.53 1ixd s GLU 57 Ca 0.21 0.93 -0.14 0.00 0.02 0.00 0.00 54.97 55.98 1ixd s GLU 57 Cb -0.15 -4.49 -0.04 0.00 0.10 0.00 0.00 34.13 29.55 1ixd s GLU 57 CO 0.09 -3.01 0.32 0.00 0.02 0.00 0.00 175.26 172.68 1ixd s ALA 59 N 1.27 3.06 0.00 0.00 0.00 -1.26 -2.89 121.76 121.94 1ixd s ALA 59 Ca 0.15 0.40 0.00 0.00 0.00 0.00 0.00 51.96 52.52 1ixd s ALA 59 Cb -0.14 -3.94 0.00 0.00 0.00 0.00 0.00 23.12 19.03 1ixd s ALA 59 CO 0.07 -2.31 0.00 0.41 0.00 0.00 0.00 175.76 173.93 1ixd n GLY 60 N 5.09 1.27 3.81 0.00 0.00 -1.26 -5.13 105.19 108.96 1ixd n GLY 60 Ca 0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.93 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 -4.15 0.00 -1.47 0.00 -2.24 -1.20 -4.39 114.28 100.83 1ixd n THR 62 Ca 0.15 -1.86 -0.24 0.00 -2.27 0.00 0.00 64.05 59.83 1ixd n THR 62 Cb 0.59 -0.11 0.12 0.00 -2.10 0.00 0.00 70.33 68.83 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 -1.88 5.15 0.00 3.42 5.68 -1.26 -1.94 116.55 125.72 1ixd n ASP 63 Ca -0.01 -3.75 0.00 0.00 -0.50 0.00 0.00 54.79 50.53 1ixd n ASP 63 Cb 0.53 -0.76 0.00 0.00 -1.14 0.00 0.00 41.12 39.76 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 -0.98 0.77 2.87 6.12 0.00 -1.26 -3.47 105.19 109.24 1ixd n GLY 64 Ca 0.52 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.35 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 -1.54 0.45 -0.15 2.61 -4.23 -1.26 -2.51 115.64 109.01 1ixd s THR 65 Ca 0.00 -0.07 0.01 0.00 -1.18 0.00 0.00 61.69 60.45 1ixd s THR 65 Cb 0.00 -0.49 0.02 0.00 1.34 0.00 0.00 72.50 73.36 1ixd s THR 65 CO 0.00 0.21 -0.17 0.12 -0.54 0.00 0.00 174.62 174.23 1ixd s PHE 66 N 0.96 2.38 -1.71 3.99 5.36 -0.78 -4.69 117.98 123.50 1ixd s PHE 66 Ca -0.10 -1.28 -0.01 0.00 -0.96 0.00 0.00 56.93 54.57 1ixd s PHE 66 Cb -0.14 -1.68 0.00 0.00 -0.34 0.00 0.00 43.02 40.86 1ixd s PHE 66 CO -0.00 -0.65 0.15 0.54 -1.46 0.00 0.00 175.22 173.79 1ixd n ARG 67 N 4.46 -2.43 -1.97 10.12 1.74 -1.26 -1.56 116.66 125.76 1ixd n ARG 67 Ca -0.19 0.98 -0.06 0.00 -0.77 0.00 0.00 57.85 57.81 1ixd n ARG 67 Cb 0.51 -5.67 -0.01 0.00 -1.02 0.00 0.00 32.46 26.27 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 -1.14 0.23 2.78 -0.13 0.00 -1.26 -5.03 105.19 100.64 1ixd n GLY 68 Ca -0.21 -0.66 -0.27 0.00 0.00 0.00 0.00 46.02 44.88 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 -2.29 0.63 0.03 2.61 2.01 -0.60 -5.11 115.64 112.93 1ixd s THR 69 Ca 0.00 -0.47 -0.30 0.00 0.31 0.00 0.00 61.69 61.23 1ixd s THR 69 Cb 0.00 -1.01 -0.07 0.00 0.01 0.00 0.00 72.50 71.43 1ixd s THR 69 CO 0.00 -0.06 1.64 -0.60 -0.69 0.00 0.00 174.62 174.90 1ixd s ARG 70 N 1.82 4.20 -0.16 4.92 3.52 -1.26 -1.86 118.95 130.13 1ixd s ARG 70 Ca 0.00 2.27 -0.03 0.00 -0.13 0.00 0.00 55.73 57.84 1ixd s ARG 70 Cb -0.16 -3.71 -0.09 0.00 -1.56 0.00 0.00 34.95 29.44 1ixd s ARG 70 CO -0.07 -0.75 -0.17 0.66 -0.81 0.00 0.00 175.30 174.15 1ixd n TYR 71 N 5.99 0.00 -4.02 5.12 4.01 -1.04 -4.99 117.16 122.24 1ixd n TYR 71 Ca 0.16 0.00 -0.09 0.00 -0.16 0.00 0.00 57.90 57.81 1ixd n TYR 71 Cb 0.41 -0.61 -0.09 0.00 -0.31 0.00 0.00 39.34 38.75 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 -2.31 0.48 -0.32 -0.72 -0.71 -1.24 -4.95 117.98 108.21 1ixd s PHE 72 Ca -0.22 -0.92 -0.13 0.00 -1.04 0.00 0.00 56.93 54.62 1ixd s PHE 72 Cb 0.07 -0.26 -0.03 0.00 -1.21 0.00 0.00 43.02 41.60 1ixd s PHE 72 CO 0.34 -0.52 0.24 0.95 -1.34 0.00 0.00 175.22 174.88 1ixd s THR 73 N -3.94 5.28 0.33 -4.49 -4.23 -1.26 -4.47 115.64 102.86 1ixd s THR 73 Ca 0.13 -0.09 0.07 0.00 -1.18 0.00 0.00 61.69 60.61 1ixd s THR 73 Cb 0.06 -3.68 -0.03 0.00 1.34 0.00 0.00 72.50 70.20 1ixd s THR 73 CO -0.06 0.05 0.30 0.00 -0.54 0.00 0.00 174.62 174.38 1ixd s ALA 75 N -3.38 2.35 0.29 0.00 0.00 -1.26 -4.79 121.76 114.97 1ixd s ALA 75 Ca 0.40 0.48 -0.29 0.00 0.00 0.00 0.00 51.96 52.54 1ixd s ALA 75 Cb 0.02 -3.32 -0.10 0.00 0.00 0.00 0.00 23.12 19.73 1ixd s ALA 75 CO 0.27 -1.51 1.22 -0.51 0.00 0.00 0.00 175.76 175.23 1ixd s LEU 76 N -5.27 4.48 -1.31 0.00 1.43 -1.26 -3.12 118.68 113.63 1ixd s LEU 76 Ca 0.65 2.48 -0.08 0.00 -1.03 0.00 0.00 54.13 56.15 1ixd s LEU 76 Cb -0.20 -3.64 0.01 0.00 0.03 0.00 0.00 46.19 42.39 1ixd s LEU 76 CO 0.47 -0.36 1.03 0.29 0.23 0.00 0.00 176.35 178.01 1ixd n LYS 77 N 1.16 -7.07 -2.76 1.70 4.76 -1.19 -4.86 118.16 109.90 1ixd n LYS 77 Ca 0.00 0.79 -0.01 0.00 -2.87 0.00 0.00 58.31 56.22 1ixd n LYS 77 Cb 0.43 -5.67 0.09 0.00 -1.84 0.00 0.00 35.03 28.04 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 -4.60 1.55 -3.59 1.97 5.02 -1.09 -1.71 118.16 115.71 1ixd n LYS 78 Ca -0.01 -2.47 -0.25 0.00 -2.02 0.00 0.00 58.31 53.56 1ixd n LYS 78 Cb 0.57 -0.68 -0.16 0.00 -0.02 0.00 0.00 35.03 34.73 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 -2.00 0.33 -0.27 7.82 0.00 -0.82 -2.71 121.76 124.12 1ixd s ALA 79 Ca 0.19 -0.28 0.02 0.00 0.00 0.00 0.00 51.96 51.89 1ixd s ALA 79 Cb 0.38 -1.10 0.07 0.00 0.00 0.00 0.00 23.12 22.48 1ixd s ALA 79 CO -0.08 -1.21 -0.02 -1.17 0.00 0.00 0.00 175.76 173.28 1ixd s LEU 80 N 2.16 3.25 0.30 0.00 2.96 0.16 -3.26 118.68 124.26 1ixd s LEU 80 Ca 0.03 -1.52 -0.28 0.00 -0.22 0.00 0.00 54.13 52.14 1ixd s LEU 80 Cb -0.16 -1.33 -0.09 0.00 0.50 0.00 0.00 46.19 45.11 1ixd s LEU 80 CO -0.11 -0.28 1.01 -0.36 -1.32 0.00 0.00 176.35 175.28 1ixd s PHE 81 N 1.24 3.65 0.23 5.38 0.40 -1.26 -1.93 117.98 125.69 1ixd s PHE 81 Ca -0.00 1.77 -0.17 0.00 -0.60 0.00 0.00 56.93 57.92 1ixd s PHE 81 Cb -0.19 -3.09 0.02 0.00 0.51 0.00 0.00 43.02 40.27 1ixd s PHE 81 CO -0.09 -0.13 0.56 0.14 0.70 0.00 0.00 175.22 176.41 1ixd s VAL 82 N -1.37 0.01 -0.01 -0.44 -7.23 -1.18 -4.93 120.40 105.25 1ixd s VAL 82 Ca 0.48 -0.95 -0.30 0.00 -1.81 0.00 0.00 61.98 59.40 1ixd s VAL 82 Cb -0.25 -1.80 -0.06 0.00 0.56 0.00 0.00 36.38 34.83 1ixd s VAL 82 CO 0.32 -0.06 1.51 -0.54 -0.31 0.00 0.00 175.10 176.02 1ixd s LYS 83 N -3.91 4.23 0.44 4.82 1.02 -1.26 -0.26 119.74 124.82 1ixd s LYS 83 Ca 0.12 2.08 0.10 0.00 0.02 0.00 0.00 55.97 58.29 1ixd s LYS 83 Cb -0.02 -3.69 0.97 0.00 -0.52 0.00 0.00 37.83 34.57 1ixd s LYS 83 CO 0.02 -0.69 2.08 1.25 -0.92 0.00 0.00 175.35 177.09 1ixd h LEU 84 N 8.94 0.35 -1.85 3.17 5.85 -0.07 -0.74 115.31 130.97 1ixd h LEU 84 Ca -0.38 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.30 1ixd h LEU 84 Cb 1.18 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 42.12 1ixd h LEU 84 CO 0.93 0.25 -0.14 0.07 -0.34 0.00 0.00 178.44 179.21 1ixd h LYS 85 N 0.41 0.00 -1.00 1.25 2.10 -1.88 -2.02 116.57 115.43 1ixd h LYS 85 Ca 0.12 0.00 -0.54 0.00 -2.00 0.00 0.00 60.65 58.23 1ixd h LYS 85 Cb -0.01 0.00 -0.30 0.00 -0.90 0.00 0.00 32.23 31.02 1ixd h LYS 85 CO -0.03 0.14 0.69 0.43 -2.00 0.00 0.00 179.45 178.68 1ixd n SER 86 N -3.93 4.39 -4.38 7.07 7.64 -0.29 -4.92 113.62 119.21 1ixd n SER 86 Ca -0.02 -3.63 -0.32 0.00 1.01 0.00 0.00 58.87 55.91 1ixd n SER 86 Cb 0.23 -0.86 -0.15 0.00 -1.01 0.00 0.00 64.21 62.42 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 -0.23 2.17 0.25 0.00 1.81 0.71 -4.79 118.95 118.86 1ixd s ARG 88 Ca 0.00 -0.93 -0.31 0.00 -1.72 0.00 0.00 55.73 52.77 1ixd s ARG 88 Cb -0.13 -2.25 -0.14 0.00 -0.45 0.00 0.00 34.95 31.98 1ixd s ARG 88 CO 0.03 0.55 1.26 -2.30 -0.68 0.00 0.00 175.30 174.16 1ixd n PRO 89 N 1.53 1.70 -3.57 3.54 -0.02 -1.26 0.72 135.00 137.65 1ixd n PRO 89 Ca -0.16 0.60 -0.38 0.00 -2.02 0.00 0.00 63.50 61.54 1ixd n PRO 89 Cb 0.52 -2.16 -0.11 0.00 -0.02 0.00 0.00 33.50 31.74 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 -0.02 6.05 -0.43 2.55 -1.08 -1.14 -4.64 116.67 117.95 1ixd s ASP 90 Ca 0.66 0.02 0.03 0.00 -0.52 0.00 0.00 52.55 52.74 1ixd s ASP 90 Cb -0.70 -2.13 0.61 0.00 -1.46 0.00 0.00 42.92 39.25 1ixd s ASP 90 CO 0.54 -0.07 1.87 -0.24 0.52 0.00 0.00 175.17 177.79 1ixd n SER 91 N 5.09 3.95 0.17 -0.34 2.88 -1.26 -4.48 113.62 119.64 1ixd n SER 91 Ca -0.13 -3.52 0.02 0.00 -1.33 0.00 0.00 58.87 53.91 1ixd n SER 91 Cb 0.52 -0.83 0.37 0.00 -0.75 0.00 0.00 64.21 63.52 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 1.00 0.07 -0.04 -1.46 2.47 -1.98 -3.05 114.38 111.38 1ixd h ARG 92 Ca 0.60 -0.02 -0.06 0.00 -1.26 0.00 0.00 59.98 59.23 1ixd h ARG 92 Cb 2.63 -0.01 -0.09 0.00 -1.65 0.00 0.00 29.97 30.86 1ixd h ARG 92 CO 1.07 0.37 -0.61 1.19 0.56 0.00 0.00 179.97 182.55 1ixd n PHE 93 N -4.15 0.15 -3.55 3.04 3.01 -1.26 -5.03 117.46 109.66 1ixd n PHE 93 Ca -0.02 -1.38 -0.36 0.00 1.01 0.00 0.00 57.45 56.70 1ixd n PHE 93 Cb 0.37 -0.24 -0.07 0.00 -0.01 0.00 0.00 39.48 39.53 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 -2.73 3.60 -0.39 4.37 0.00 -1.16 -5.05 121.76 120.40 1ixd s ALA 94 Ca 0.38 -0.53 -0.23 0.00 0.00 0.00 0.00 51.96 51.59 1ixd s ALA 94 Cb 0.37 -2.39 0.01 0.00 0.00 0.00 0.00 23.12 21.12 1ixd s ALA 94 CO -0.08 0.03 0.76 -1.54 0.00 0.00 0.00 175.76 174.93 1ixd s SER 95 N 0.58 6.50 -0.49 0.00 1.04 -1.26 -4.95 113.70 115.11 1ixd s SER 95 Ca 0.15 0.20 0.08 0.00 0.48 0.00 0.00 55.95 56.86 1ixd s SER 95 Cb -0.13 -2.38 0.32 0.00 0.10 0.00 0.00 66.02 63.92 1ixd s SER 95 CO 0.04 -0.76 0.78 0.18 0.98 0.00 0.00 173.24 174.46 1ixd n LEU 96 N 6.44 2.53 0.14 2.42 4.32 -1.26 -4.93 117.00 126.67 1ixd n LEU 96 Ca 0.02 -5.28 -0.07 0.00 -0.02 0.00 0.00 56.01 50.66 1ixd n LEU 96 Cb 0.48 0.02 -0.03 0.00 -1.62 0.00 0.00 43.42 42.27 1ixd n LEU 96 CO 0.54 2.25 0.18 1.56 -1.22 0.00 0.00 177.39 180.70 1ixd h GLN 97 N 3.33 -0.43 -0.09 3.23 4.20 -2.06 -3.38 115.11 119.92 1ixd h GLN 97 Ca 0.12 0.03 -0.10 0.00 0.06 0.00 0.00 58.65 58.76 1ixd h GLN 97 Cb 0.74 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.62 1ixd h GLN 97 CO 0.66 -0.29 -0.35 -1.00 -0.67 0.00 0.00 178.83 177.19 1ixd h PRO 98 N -1.07 0.40 0.00 1.46 0.13 -2.02 -3.49 132.00 127.40 1ixd h PRO 98 Ca -0.05 -0.31 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 1ixd h PRO 98 Cb 0.34 0.06 0.00 0.00 0.13 0.00 0.00 31.00 31.53 1ixd h PRO 98 CO 0.07 0.94 0.00 0.45 -0.23 0.00 0.00 178.00 179.23 1ixd n SER 99 N -4.38 -5.50 -4.81 1.44 2.88 -1.26 -4.75 113.62 97.24 1ixd n SER 99 Ca -0.08 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.12 1ixd n SER 99 Cb 0.52 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.91 1ixd n SER 99 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1ixd s GLY 100 N -5.61 2.52 -0.05 0.46 0.00 -1.26 -5.01 107.32 98.37 1ixd s GLY 100 Ca 0.00 0.35 -0.30 0.00 0.00 0.00 0.00 44.72 44.78 1ixd s GLY 100 CO 0.00 0.68 1.37 2.56 0.00 0.00 0.00 173.10 177.71 1ixd s PRO 101 N -2.70 4.27 0.13 2.90 0.04 -1.26 -4.68 135.00 133.69 1ixd s PRO 101 Ca 0.55 1.88 0.00 0.00 0.04 0.00 0.00 61.00 63.48 1ixd s PRO 101 Cb -0.13 -3.67 0.00 0.00 0.04 0.00 0.00 34.50 30.74 1ixd s PRO 101 CO 0.18 -0.62 0.00 0.43 0.04 0.00 0.00 177.00 177.03 1ixd n SER 102 N 5.85 -1.18 0.11 6.66 7.64 -1.26 -4.97 113.62 126.48 1ixd n SER 102 Ca 0.13 0.29 -0.18 0.00 1.01 0.00 0.00 58.87 60.12 1ixd n SER 102 Cb 0.44 1.38 -0.14 0.00 -1.01 0.00 0.00 64.21 64.89 1ixd n SER 102 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1ixd h SER 103 N 0.00 0.56 0.00 6.43 4.64 -2.01 -3.57 113.55 119.60 1ixd h SER 103 Ca 0.00 -0.58 0.00 0.00 -0.47 0.00 0.00 61.79 60.74 1ixd h SER 103 Cb 0.00 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 61.91 1ixd h SER 103 CO 0.00 1.44 0.00 0.61 -0.87 0.00 0.00 176.83 178.01