#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 6.23 -0.21 1.61 0.15 -1.26 -5.02 113.70 115.21 1ixd s SER 2 Ca 0.00 -0.59 -0.07 0.00 0.70 0.00 0.00 55.95 55.99 1ixd s SER 2 Cb 0.00 -2.25 0.10 0.00 -1.71 0.00 0.00 66.02 62.16 1ixd s SER 2 CO 0.00 -0.64 0.44 -0.55 1.20 0.00 0.00 173.24 173.69 1ixd s SER 3 N 1.87 -0.34 0.00 5.45 0.15 -1.26 -5.00 113.70 114.56 1ixd s SER 3 Ca 0.15 1.04 0.00 0.00 0.70 0.00 0.00 55.95 57.84 1ixd s SER 3 Cb -0.16 1.45 0.00 0.00 -1.71 0.00 0.00 66.02 65.60 1ixd s SER 3 CO 0.15 -0.23 0.00 0.61 1.20 0.00 0.00 173.24 174.97 1ixd n GLY 4 N 5.40 0.84 3.06 9.45 0.00 -1.26 -5.12 105.19 117.55 1ixd n GLY 4 Ca -0.09 -0.77 -0.01 0.00 0.00 0.00 0.00 46.02 45.15 1ixd n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ixd s SER 5 N -1.89 -0.85 0.06 1.61 0.15 -1.26 -5.15 113.70 106.36 1ixd s SER 5 Ca 0.00 -0.15 -0.16 0.00 0.70 0.00 0.00 55.95 56.34 1ixd s SER 5 Cb 0.00 1.67 0.03 0.00 -1.71 0.00 0.00 66.02 66.01 1ixd s SER 5 CO 0.00 -0.31 0.37 -0.44 1.20 0.00 0.00 173.24 174.07 1ixd s SER 6 N 2.60 -0.22 0.00 5.45 0.01 -1.26 -5.18 113.70 115.10 1ixd s SER 6 Ca 0.11 -0.14 0.00 0.00 1.31 0.00 0.00 55.95 57.23 1ixd s SER 6 Cb -0.10 0.41 0.00 0.00 0.21 0.00 0.00 66.02 66.54 1ixd s SER 6 CO -0.25 -0.69 0.00 0.61 0.41 0.00 0.00 173.24 173.32 1ixd n GLY 7 N 0.36 3.75 0.00 3.44 0.00 -1.26 -5.12 105.19 106.36 1ixd n GLY 7 Ca -0.18 -2.03 0.00 0.00 0.00 0.00 0.00 46.02 43.81 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 0.00 0.00 -2.96 0.99 4.32 -1.26 -4.95 117.00 113.14 1ixd n LEU 8 Ca 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 56.01 55.85 1ixd n LEU 8 Cb 0.00 -0.01 -0.00 0.00 -1.62 0.00 0.00 43.42 41.78 1ixd n LEU 8 CO 0.00 -0.02 -0.18 0.00 -1.22 0.00 0.00 177.39 175.98 1ixd n ALA 9 N -1.50 2.59 -3.28 -1.18 0.00 -1.26 -4.99 120.51 110.89 1ixd n ALA 9 Ca 0.00 -3.27 -0.23 0.00 0.00 0.00 0.00 53.44 49.94 1ixd n ALA 9 Cb 0.00 -0.94 -0.08 0.00 0.00 0.00 0.00 19.45 18.43 1ixd n ALA 9 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1ixd s MET 10 N -2.70 0.91 0.21 0.00 -1.94 -1.26 -4.94 119.30 109.58 1ixd s MET 10 Ca 0.34 -1.86 -0.10 0.00 -1.71 0.00 0.00 55.69 52.36 1ixd s MET 10 Cb 0.40 -1.15 0.27 0.00 2.01 0.00 0.00 34.83 36.36 1ixd s MET 10 CO -0.03 -1.37 1.74 -1.35 -0.01 0.00 0.00 175.02 174.01 1ixd h PRO 11 N 5.61 0.40 0.00 2.03 0.11 -1.94 -2.48 132.00 135.73 1ixd h PRO 11 Ca 0.22 -0.02 -0.17 0.00 0.11 0.00 0.00 66.00 66.14 1ixd h PRO 11 Cb 0.95 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 31.95 1ixd h PRO 11 CO 0.30 0.26 -0.88 -1.00 -0.21 0.00 0.00 178.00 176.47 1ixd h PRO 12 N 0.41 0.00 0.00 1.05 0.13 -1.86 -3.48 132.00 128.24 1ixd h PRO 12 Ca 0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.43 1ixd h PRO 12 Cb 0.37 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.50 1ixd h PRO 12 CO -0.30 0.68 0.00 0.41 -0.23 0.00 0.00 178.00 178.56 1ixd n GLY 13 N 1.32 0.97 0.17 1.56 0.00 -0.93 -4.91 105.19 103.35 1ixd n GLY 13 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 1ixd n GLY 13 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1ixd n ASN 14 N 0.00 1.87 0.02 1.61 3.02 -1.26 -4.98 115.26 115.54 1ixd n ASN 14 Ca 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 54.58 54.87 1ixd n ASN 14 Cb 0.00 -0.72 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 1ixd n ASN 14 CO 0.00 0.00 0.00 -1.54 -2.62 0.00 0.00 177.26 173.10 1ixd n SER 15 N -4.35 -0.30 0.00 6.41 3.41 -1.26 -4.95 113.62 112.57 1ixd n SER 15 Ca -0.20 0.10 0.00 0.00 -0.26 0.00 0.00 58.87 58.51 1ixd n SER 15 Cb 0.55 0.52 0.00 0.00 -0.26 0.00 0.00 64.21 65.03 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 -2.38 -1.33 -2.29 7.33 8.25 -1.26 -4.73 115.22 118.81 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 0.27 0.01 0.00 1.12 0.00 0.00 29.99 31.38 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 -1.44 -0.63 3.56 -1.41 0.00 -1.26 -4.79 105.19 99.21 1ixd n GLY 17 Ca 0.00 -0.01 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.31 3.27 0.34 0.99 1.43 -1.26 -4.92 118.68 118.23 1ixd s LEU 18 Ca 0.01 -0.05 0.02 0.00 -1.03 0.00 0.00 54.13 53.08 1ixd s LEU 18 Cb 0.03 -2.74 -0.01 0.00 0.03 0.00 0.00 46.19 43.50 1ixd s LEU 18 CO -0.01 -1.88 0.40 -1.83 0.23 0.00 0.00 176.35 173.26 1ixd s GLU 19 N 5.87 1.87 0.24 1.70 -1.05 -1.26 -5.01 118.70 121.06 1ixd s GLU 19 Ca 0.47 -1.88 -0.31 0.00 -0.15 0.00 0.00 54.97 53.09 1ixd s GLU 19 Cb -0.10 0.40 -0.12 0.00 -0.44 0.00 0.00 34.13 33.87 1ixd s GLU 19 CO 0.20 -0.74 1.66 0.28 0.95 0.00 0.00 175.26 177.60 1ixd n VAL 20 N -0.60 0.44 0.00 1.83 0.31 -1.26 -2.23 118.33 116.82 1ixd n VAL 20 Ca 0.04 -0.11 0.00 0.00 -0.01 0.00 0.00 64.34 64.26 1ixd n VAL 20 Cb 0.62 -1.95 0.00 0.00 -0.91 0.00 0.00 33.84 31.60 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 3.17 2.71 3.83 2.92 0.00 -0.88 -4.98 105.19 111.95 1ixd n GLY 21 Ca 0.13 -0.40 -0.38 0.00 0.00 0.00 0.00 46.02 45.37 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 0.32 6.85 0.42 1.61 0.01 -0.95 -4.83 113.70 117.14 1ixd s SER 22 Ca 0.00 1.01 -0.25 0.00 1.31 0.00 0.00 55.95 58.02 1ixd s SER 22 Cb 0.00 -2.27 -0.08 0.00 0.21 0.00 0.00 66.02 63.88 1ixd s SER 22 CO 0.00 0.31 1.23 -0.76 0.41 0.00 0.00 173.24 174.43 1ixd s LEU 23 N -1.05 4.16 -0.01 2.44 1.43 -1.26 -2.46 118.68 121.93 1ixd s LEU 23 Ca 0.25 2.48 -0.06 0.00 -1.03 0.00 0.00 54.13 55.77 1ixd s LEU 23 Cb -0.17 -4.02 0.00 0.00 0.03 0.00 0.00 46.19 42.03 1ixd s LEU 23 CO 0.14 -0.82 0.11 0.00 0.23 0.00 0.00 176.35 176.01 1ixd s ALA 24 N -1.37 -0.25 0.06 4.21 0.00 -1.02 -1.90 121.76 121.50 1ixd s ALA 24 Ca 0.59 -0.10 0.06 0.00 0.00 0.00 0.00 51.96 52.50 1ixd s ALA 24 Cb -0.34 0.05 -0.04 0.00 0.00 0.00 0.00 23.12 22.80 1ixd s ALA 24 CO 0.42 -0.17 -0.09 -2.00 0.00 0.00 0.00 175.76 173.93 1ixd s GLU 25 N -1.09 2.31 0.22 0.00 2.12 0.89 -3.92 118.70 119.23 1ixd s GLU 25 Ca -0.12 -0.90 0.07 0.00 0.36 0.00 0.00 54.97 54.38 1ixd s GLU 25 Cb -0.07 -2.38 -0.04 0.00 0.26 0.00 0.00 34.13 31.90 1ixd s GLU 25 CO 0.01 0.55 0.14 0.08 -0.54 0.00 0.00 175.26 175.50 1ixd s VAL 26 N -1.12 4.28 -1.08 3.70 1.01 -1.26 0.26 120.40 126.18 1ixd s VAL 26 Ca 0.20 -1.38 -0.06 0.00 0.00 0.00 0.00 61.98 60.73 1ixd s VAL 26 Cb -0.11 -3.27 0.29 0.00 0.00 0.00 0.00 36.38 33.29 1ixd s VAL 26 CO 0.11 -0.27 1.26 1.17 0.00 0.00 0.00 175.10 177.37 1ixd n LYS 27 N -0.85 3.89 -1.97 2.72 4.81 -1.22 -4.89 118.16 120.66 1ixd n LYS 27 Ca -0.08 -4.51 0.00 0.00 -0.87 0.00 0.00 58.31 52.85 1ixd n LYS 27 Cb 0.57 -2.52 0.00 0.00 0.02 0.00 0.00 35.03 33.10 1ixd n LYS 27 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 1ixd n GLU 28 N 2.04 2.00 0.08 1.64 2.13 -1.26 -5.09 120.64 122.18 1ixd n GLU 28 Ca 0.25 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 58.00 1ixd n GLU 28 Cb 0.36 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 32.04 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 -0.25 -3.54 4.31 2.35 -2.04 -3.43 115.58 112.98 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 0.06 -0.07 0.00 0.05 0.00 0.00 38.32 38.37 1ixd h ASN 29 CO 0.00 0.26 0.94 -2.16 -1.65 0.00 0.00 177.43 174.81 1ixd s PRO 30 N -2.73 3.78 -0.60 0.81 0.04 -1.26 -4.96 135.00 130.09 1ixd s PRO 30 Ca -0.07 0.76 -0.26 0.00 0.04 0.00 0.00 61.00 61.47 1ixd s PRO 30 Cb 0.00 -3.89 -0.09 0.00 0.04 0.00 0.00 34.50 30.57 1ixd s PRO 30 CO 0.23 -1.30 2.37 -2.14 0.04 0.00 0.00 177.00 176.20 1ixd s PRO 31 N 4.35 1.98 0.15 0.56 0.02 -1.26 -4.93 135.00 135.87 1ixd s PRO 31 Ca 0.50 1.06 0.11 0.00 0.02 0.00 0.00 61.00 62.69 1ixd s PRO 31 Cb -0.10 -4.65 -0.04 0.00 0.02 0.00 0.00 34.50 29.74 1ixd s PRO 31 CO 0.28 -3.61 -0.25 -0.59 -0.33 0.00 0.00 177.00 172.50 1ixd s PHE 32 N 12.81 2.33 0.22 6.54 -0.12 -1.26 -5.15 117.98 133.35 1ixd s PHE 32 Ca 0.94 -0.36 0.10 0.00 -0.05 0.00 0.00 56.93 57.56 1ixd s PHE 32 Cb -0.15 -1.23 -0.04 0.00 -0.63 0.00 0.00 43.02 40.97 1ixd s PHE 32 CO 0.20 0.39 -0.14 0.71 -0.05 0.00 0.00 175.22 176.33 1ixd s TYR 33 N -1.25 2.47 0.05 3.49 2.02 -1.26 -4.52 117.35 118.35 1ixd s TYR 33 Ca 0.16 -0.28 -0.22 0.00 -0.37 0.00 0.00 57.07 56.36 1ixd s TYR 33 Cb -0.09 -1.16 0.07 0.00 -0.40 0.00 0.00 41.96 40.38 1ixd s TYR 33 CO 0.08 0.58 1.01 0.41 -1.57 0.00 0.00 175.55 176.05 1ixd n GLY 34 N -0.23 0.44 3.24 0.71 0.00 -1.25 -3.59 105.19 104.50 1ixd n GLY 34 Ca -0.09 -1.05 -0.26 0.00 0.00 0.00 0.00 46.02 44.62 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 -2.07 1.65 0.36 1.61 0.11 -1.19 -2.44 120.40 118.42 1ixd s VAL 35 Ca 0.23 -1.10 -0.28 0.00 -2.93 0.00 0.00 61.98 57.90 1ixd s VAL 35 Cb -0.01 -1.42 -0.10 0.00 -1.53 0.00 0.00 36.38 33.32 1ixd s VAL 35 CO 0.01 0.28 1.35 -0.63 -3.33 0.00 0.00 175.10 172.78 1ixd s ILE 36 N -0.71 2.51 0.10 7.04 1.01 -1.03 -1.78 121.20 128.35 1ixd s ILE 36 Ca 0.08 0.50 0.00 0.00 0.00 0.00 0.00 60.65 61.23 1ixd s ILE 36 Cb -0.09 -3.32 0.00 0.00 0.01 0.00 0.00 42.46 39.07 1ixd s ILE 36 CO 0.01 0.11 0.00 0.54 0.00 0.00 0.00 174.94 175.60 1ixd n ARG 37 N 0.54 0.00 -5.08 2.79 5.12 0.29 -2.08 116.66 118.24 1ixd n ARG 37 Ca 0.01 0.00 -0.30 0.00 -1.93 0.00 0.00 57.85 55.63 1ixd n ARG 37 Cb 0.42 -0.22 -0.17 0.00 -1.16 0.00 0.00 32.46 31.33 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 -1.64 2.21 -0.28 -1.55 -0.00 -1.25 -4.71 118.94 111.73 1ixd s TRP 38 Ca 0.00 -0.76 0.02 0.00 -0.00 0.00 0.00 56.10 55.35 1ixd s TRP 38 Cb 0.00 -1.48 0.08 0.00 -0.00 0.00 0.00 33.47 32.06 1ixd s TRP 38 CO 0.00 -0.28 -0.01 0.42 -0.00 0.00 0.00 176.95 177.08 1ixd s ILE 39 N 0.14 1.68 0.00 5.86 1.01 -1.26 0.79 121.20 129.42 1ixd s ILE 39 Ca -0.10 -1.58 0.00 0.00 0.00 0.00 0.00 60.65 58.97 1ixd s ILE 39 Cb -0.15 -2.05 0.00 0.00 0.01 0.00 0.00 42.46 40.27 1ixd s ILE 39 CO 0.05 -0.31 0.00 0.61 0.00 0.00 0.00 174.94 175.29 1ixd n GLY 40 N 4.57 1.65 2.93 6.18 0.00 -1.16 -4.92 105.19 114.45 1ixd n GLY 40 Ca -0.07 -0.95 -0.29 0.00 0.00 0.00 0.00 46.02 44.72 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 -1.84 1.69 0.92 1.61 -0.21 -1.26 -1.18 119.66 119.39 1ixd s GLN 41 Ca 0.00 -0.66 -0.11 0.00 0.02 0.00 0.00 55.36 54.61 1ixd s GLN 41 Cb 0.00 -2.19 0.11 0.00 1.00 0.00 0.00 33.01 31.93 1ixd s GLN 41 CO 0.00 -0.43 0.91 -2.30 -2.12 0.00 0.00 175.29 171.35 1ixd n PRO 42 N 4.79 -0.38 -2.16 2.91 -0.02 -1.26 -4.84 135.00 134.04 1ixd n PRO 42 Ca -0.13 -0.05 -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 31.69 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 -4.29 2.78 0.00 0.52 0.04 -1.26 -3.35 135.00 129.44 1ixd s PRO 43 Ca 0.64 -0.65 0.00 0.00 0.04 0.00 0.00 61.00 61.03 1ixd s PRO 43 Cb -0.23 -5.16 0.00 0.00 0.04 0.00 0.00 34.50 29.15 1ixd s PRO 43 CO 0.61 -3.24 0.00 0.41 0.04 0.00 0.00 177.00 174.82 1ixd n GLY 44 N 6.62 1.45 3.05 0.56 0.00 -1.26 -5.10 105.19 110.51 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 2.92 -0.45 0.99 2.34 -1.21 -5.08 118.68 118.19 1ixd s LEU 45 Ca 0.00 -1.15 -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 1.54 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 3.84 -1.26 -4.08 114.94 121.92 1ixd s ASN 46 Ca -0.05 0.75 -0.14 0.00 0.21 0.00 0.00 52.86 53.64 1ixd s ASN 46 Cb -0.18 -2.54 0.15 0.00 -0.55 0.00 0.00 41.25 38.13 1ixd s ASN 46 CO -0.07 -1.65 0.88 -1.83 -2.79 0.00 0.00 177.10 171.64 1ixd s GLU 47 N 5.44 0.39 -0.52 0.43 -1.05 -1.26 -5.09 118.70 117.04 1ixd s GLU 47 Ca 0.64 0.95 -0.26 0.00 -0.15 0.00 0.00 54.97 56.14 1ixd s GLU 47 Cb -0.15 0.52 -0.05 0.00 -0.44 0.00 0.00 34.13 34.01 1ixd s GLU 47 CO 0.30 -0.13 2.23 0.08 0.95 0.00 0.00 175.26 178.69 1ixd s VAL 48 N 2.44 3.12 -0.31 1.83 1.01 -1.26 -4.20 120.40 123.03 1ixd s VAL 48 Ca -0.04 0.07 -0.08 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 33.01 1ixd s VAL 48 CO -0.18 -0.29 0.12 -0.76 0.00 0.00 0.00 175.10 174.00 1ixd s LEU 49 N 11.07 4.06 -0.35 3.92 1.43 -0.32 0.10 118.68 138.59 1ixd s LEU 49 Ca 0.88 -0.68 -0.19 0.00 -1.03 0.00 0.00 54.13 53.10 1ixd s LEU 49 Cb -0.16 -1.94 -0.00 0.00 0.03 0.00 0.00 46.19 44.11 1ixd s LEU 49 CO 0.25 -0.22 0.58 0.00 0.23 0.00 0.00 176.35 177.19 1ixd s ALA 50 N 1.54 3.47 -0.14 4.21 0.00 0.11 -2.99 121.76 127.95 1ixd s ALA 50 Ca 0.03 -0.91 -0.29 0.00 0.00 0.00 0.00 51.96 50.79 1ixd s ALA 50 Cb -0.17 -3.11 -0.04 0.00 0.00 0.00 0.00 23.12 19.80 1ixd s ALA 50 CO 0.04 -1.28 1.69 0.20 0.00 0.00 0.00 175.76 176.42 1ixd s GLY 51 N 1.77 1.30 -0.13 0.00 0.00 0.24 -2.83 107.32 107.66 1ixd s GLY 51 Ca 0.22 0.72 -0.04 0.00 0.00 0.00 0.00 44.72 45.61 1ixd s GLY 51 CO 0.14 3.10 0.02 1.08 0.00 0.00 0.00 173.10 177.44 1ixd s LEU 52 N 4.94 3.66 -0.41 0.66 1.43 -0.20 0.11 118.68 128.88 1ixd s LEU 52 Ca 0.75 0.11 -0.13 0.00 -1.03 0.00 0.00 54.13 53.83 1ixd s LEU 52 Cb -0.30 -1.88 0.04 0.00 0.03 0.00 0.00 46.19 44.09 1ixd s LEU 52 CO 0.30 0.28 0.27 -0.70 0.23 0.00 0.00 176.35 176.74 1ixd s GLU 53 N -0.30 2.85 0.19 1.70 2.12 -0.74 0.22 118.70 124.74 1ixd s GLU 53 Ca 0.07 -1.16 -0.31 0.00 0.36 0.00 0.00 54.97 53.93 1ixd s GLU 53 Cb -0.12 -3.87 -0.09 0.00 0.26 0.00 0.00 34.13 30.31 1ixd s GLU 53 CO 0.02 -0.80 1.43 -0.51 -0.54 0.00 0.00 175.26 174.85 1ixd s LEU 54 N 1.58 4.39 0.37 2.70 1.43 -1.08 -3.18 118.68 124.89 1ixd s LEU 54 Ca 0.03 2.51 0.08 0.00 -1.03 0.00 0.00 54.13 55.72 1ixd s LEU 54 Cb -0.20 -3.60 0.72 0.00 0.03 0.00 0.00 46.19 43.13 1ixd s LEU 54 CO 0.07 -0.68 1.90 -0.33 0.23 0.00 0.00 176.35 177.55 1ixd h GLU 55 N 5.93 0.35 -5.66 1.70 5.08 -1.90 -3.42 114.58 116.65 1ixd h GLU 55 Ca -0.44 -0.08 -0.63 0.00 -1.00 0.00 0.00 59.36 57.22 1ixd h GLU 55 Cb 1.21 -0.05 -0.08 0.00 0.50 0.00 0.00 28.75 30.33 1ixd h GLU 55 CO 0.83 0.44 -0.37 -0.51 -1.00 0.00 0.00 179.01 178.39 1ixd s ASP 56 N -6.83 6.49 -0.41 1.42 1.11 -1.26 -5.04 116.67 112.15 1ixd s ASP 56 Ca -0.06 0.58 -0.29 0.00 0.18 0.00 0.00 52.55 52.96 1ixd s ASP 56 Cb 0.15 -2.14 0.01 0.00 1.07 0.00 0.00 42.92 42.01 1ixd s ASP 56 CO 0.74 0.29 1.47 -1.61 1.18 0.00 0.00 175.17 177.25 1ixd s GLU 57 N -0.54 3.51 -0.16 8.23 2.02 -1.26 -4.78 118.70 125.72 1ixd s GLU 57 Ca 0.17 0.97 -0.06 0.00 0.02 0.00 0.00 54.97 56.07 1ixd s GLU 57 Cb -0.13 -4.06 -0.04 0.00 0.10 0.00 0.00 34.13 30.00 1ixd s GLU 57 CO 0.06 -1.65 0.04 0.00 0.02 0.00 0.00 175.26 173.73 1ixd s ALA 59 N 0.06 3.61 0.00 0.00 0.00 -1.26 -3.49 121.76 120.68 1ixd s ALA 59 Ca 0.04 0.93 0.00 0.00 0.00 0.00 0.00 51.96 52.94 1ixd s ALA 59 Cb -0.12 -3.64 0.00 0.00 0.00 0.00 0.00 23.12 19.35 1ixd s ALA 59 CO 0.01 -1.05 0.00 0.41 0.00 0.00 0.00 175.76 175.13 1ixd n GLY 60 N 3.80 1.92 3.54 0.00 0.00 -1.26 -5.13 105.19 108.07 1ixd n GLY 60 Ca 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.91 1ixd n GLY 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ixd s THR 62 N -3.15 2.30 -0.46 0.00 -4.23 -1.24 -4.38 115.64 104.48 1ixd s THR 62 Ca 0.25 -1.39 0.04 0.00 -1.18 0.00 0.00 61.69 59.40 1ixd s THR 62 Cb 0.04 -2.69 0.62 0.00 1.34 0.00 0.00 72.50 71.82 1ixd s THR 62 CO 0.13 0.00 1.87 -0.90 -0.54 0.00 0.00 174.62 175.18 1ixd n ASP 63 N -1.64 4.14 0.00 3.99 5.68 -1.26 -1.79 116.55 125.67 1ixd n ASP 63 Ca 0.03 -3.66 0.00 0.00 -0.50 0.00 0.00 54.79 50.66 1ixd n ASP 63 Cb 0.63 -0.83 0.00 0.00 -1.14 0.00 0.00 41.12 39.78 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 -1.11 0.92 2.69 6.12 0.00 -1.26 -3.51 105.19 109.04 1ixd n GLY 64 Ca 0.57 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.40 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 -1.57 -0.09 -0.26 2.61 -4.23 -1.26 -2.38 115.64 108.46 1ixd s THR 65 Ca 0.00 0.39 -0.09 0.00 -1.18 0.00 0.00 61.69 60.82 1ixd s THR 65 Cb 0.00 -0.15 -0.04 0.00 1.34 0.00 0.00 72.50 73.65 1ixd s THR 65 CO 0.00 0.17 0.11 0.12 -0.54 0.00 0.00 174.62 174.48 1ixd s PHE 66 N 2.01 3.13 -1.71 3.99 5.36 0.34 -4.41 117.98 126.69 1ixd s PHE 66 Ca 0.03 -0.24 -0.02 0.00 -0.96 0.00 0.00 56.93 55.74 1ixd s PHE 66 Cb -0.12 -2.29 0.00 0.00 -0.34 0.00 0.00 43.02 40.27 1ixd s PHE 66 CO -0.03 -0.29 0.21 0.54 -1.46 0.00 0.00 175.22 174.19 1ixd n ARG 67 N 4.97 -2.79 -1.67 10.12 5.12 -1.26 -1.65 116.66 129.49 1ixd n ARG 67 Ca -0.15 0.98 0.00 0.00 -1.93 0.00 0.00 57.85 56.75 1ixd n ARG 67 Cb 0.52 -5.72 0.00 0.00 -1.16 0.00 0.00 32.46 26.10 1ixd n ARG 67 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1ixd n GLY 68 N -1.20 0.42 2.76 -0.13 0.00 -1.26 -5.04 105.19 100.73 1ixd n GLY 68 Ca -0.20 -0.92 -0.27 0.00 0.00 0.00 0.00 46.02 44.63 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 -2.00 0.57 0.01 2.61 2.01 -0.66 -5.10 115.64 113.08 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 -0.99 -0.04 0.00 0.01 0.00 0.00 72.50 71.48 1ixd s THR 69 CO 0.00 -0.10 1.19 -0.60 -0.69 0.00 0.00 174.62 174.42 1ixd s ARG 70 N 1.85 4.41 -0.10 4.92 3.52 -1.26 -0.51 118.95 131.78 1ixd s ARG 70 Ca 0.00 1.71 0.03 0.00 -0.13 0.00 0.00 55.73 57.34 1ixd s ARG 70 Cb -0.16 -3.45 -0.08 0.00 -1.56 0.00 0.00 34.95 29.70 1ixd s ARG 70 CO -0.07 -0.32 -0.05 0.66 -0.81 0.00 0.00 175.30 174.70 1ixd n TYR 71 N 4.47 0.00 -4.27 5.12 4.01 -1.00 -4.98 117.16 120.51 1ixd n TYR 71 Ca 0.10 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.66 1ixd n TYR 71 Cb 0.47 -0.41 -0.09 0.00 -0.31 0.00 0.00 39.34 39.00 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 -2.21 1.59 -0.28 -0.72 -0.71 -1.25 -4.97 117.98 109.44 1ixd s PHE 72 Ca -0.11 -1.56 -0.04 0.00 -1.04 0.00 0.00 56.93 54.18 1ixd s PHE 72 Cb 0.03 -0.69 0.02 0.00 -1.21 0.00 0.00 43.02 41.17 1ixd s PHE 72 CO 0.28 -0.77 0.01 0.95 -1.34 0.00 0.00 175.22 174.35 1ixd s THR 73 N -3.64 3.35 0.29 -4.49 -4.23 -1.26 -4.66 115.64 101.00 1ixd s THR 73 Ca 0.40 -0.95 0.03 0.00 -1.18 0.00 0.00 61.69 59.99 1ixd s THR 73 Cb 0.04 -2.75 -0.03 0.00 1.34 0.00 0.00 72.50 71.10 1ixd s THR 73 CO 0.23 0.09 0.27 0.00 -0.54 0.00 0.00 174.62 174.67 1ixd n ALA 75 N -0.51 -5.14 -2.51 0.00 0.00 -1.26 -4.74 120.51 106.34 1ixd n ALA 75 Ca 0.05 -1.93 -0.37 0.00 0.00 0.00 0.00 53.44 51.19 1ixd n ALA 75 Cb 0.63 -1.63 -0.06 0.00 0.00 0.00 0.00 19.45 18.39 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 -8.01 4.44 -1.37 0.00 1.43 -1.26 -4.17 118.68 109.74 1ixd s LEU 76 Ca 0.68 0.93 -0.06 0.00 -1.03 0.00 0.00 54.13 54.65 1ixd s LEU 76 Cb -0.13 -2.71 0.01 0.00 0.03 0.00 0.00 46.19 43.39 1ixd s LEU 76 CO 0.58 0.28 0.80 0.29 0.23 0.00 0.00 176.35 178.53 1ixd n LYS 77 N 1.57 -5.82 -2.50 1.70 4.76 -1.19 -4.85 118.16 111.82 1ixd n LYS 77 Ca -0.12 0.81 -0.01 0.00 -2.87 0.00 0.00 58.31 56.13 1ixd n LYS 77 Cb 0.52 -5.60 0.06 0.00 -1.84 0.00 0.00 35.03 28.17 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 -4.19 1.29 -3.70 1.97 5.02 -1.10 -1.64 118.16 115.81 1ixd n LYS 78 Ca -0.06 -2.50 -0.29 0.00 -2.02 0.00 0.00 58.31 53.45 1ixd n LYS 78 Cb 0.59 -0.68 -0.16 0.00 -0.02 0.00 0.00 35.03 34.76 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 -1.95 1.17 -0.21 7.82 0.00 -0.74 -2.62 121.76 125.23 1ixd s ALA 79 Ca 0.21 -1.17 0.00 0.00 0.00 0.00 0.00 51.96 51.00 1ixd s ALA 79 Cb 0.34 -1.40 0.05 0.00 0.00 0.00 0.00 23.12 22.11 1ixd s ALA 79 CO -0.08 -1.46 -0.07 -1.17 0.00 0.00 0.00 175.76 172.99 1ixd s LEU 80 N 1.79 2.22 0.39 0.00 2.96 0.13 -3.59 118.68 122.58 1ixd s LEU 80 Ca 0.05 -0.96 -0.15 0.00 -0.22 0.00 0.00 54.13 52.85 1ixd s LEU 80 Cb -0.17 -1.12 -0.09 0.00 0.50 0.00 0.00 46.19 45.31 1ixd s LEU 80 CO -0.20 -0.20 0.82 -0.36 -1.32 0.00 0.00 176.35 175.10 1ixd s PHE 81 N 1.46 3.39 0.22 5.38 0.40 -1.26 -1.03 117.98 126.54 1ixd s PHE 81 Ca -0.03 1.29 -0.17 0.00 -0.60 0.00 0.00 56.93 57.42 1ixd s PHE 81 Cb -0.17 -2.61 0.02 0.00 0.51 0.00 0.00 43.02 40.77 1ixd s PHE 81 CO -0.07 -0.05 0.56 0.14 0.70 0.00 0.00 175.22 176.49 1ixd s VAL 82 N -2.19 0.02 -0.11 -0.44 -7.23 -1.13 -4.90 120.40 104.42 1ixd s VAL 82 Ca 0.56 -0.93 -0.29 0.00 -1.81 0.00 0.00 61.98 59.50 1ixd s VAL 82 Cb -0.10 -1.77 -0.04 0.00 0.56 0.00 0.00 36.38 35.02 1ixd s VAL 82 CO 0.21 -0.07 1.62 -0.54 -0.31 0.00 0.00 175.10 176.01 1ixd s LYS 83 N -3.91 4.07 0.43 4.82 1.02 -1.26 0.05 119.74 124.96 1ixd s LYS 83 Ca 0.12 2.00 0.10 0.00 0.02 0.00 0.00 55.97 58.21 1ixd s LYS 83 Cb -0.02 -3.98 0.95 0.00 -0.52 0.00 0.00 37.83 34.25 1ixd s LYS 83 CO 0.01 -0.97 2.05 1.25 -0.92 0.00 0.00 175.35 176.77 1ixd h LEU 84 N 10.65 0.40 -1.88 3.17 5.85 0.33 -0.48 115.31 133.34 1ixd h LEU 84 Ca -0.37 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.32 1ixd h LEU 84 Cb 1.17 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 42.10 1ixd h LEU 84 CO 0.97 0.28 -0.13 0.07 -0.34 0.00 0.00 178.44 179.28 1ixd h LYS 85 N 0.46 0.00 -0.86 1.25 2.10 -1.90 -2.03 116.57 115.60 1ixd h LYS 85 Ca 0.17 0.00 -0.46 0.00 -2.00 0.00 0.00 60.65 58.36 1ixd h LYS 85 Cb 0.12 0.00 -0.27 0.00 -0.90 0.00 0.00 32.23 31.18 1ixd h LYS 85 CO -0.04 0.13 0.49 0.43 -2.00 0.00 0.00 179.45 178.46 1ixd n SER 86 N -3.86 3.82 -4.46 7.07 7.64 -0.20 -4.95 113.62 118.69 1ixd n SER 86 Ca -0.02 -3.67 -0.33 0.00 1.01 0.00 0.00 58.87 55.86 1ixd n SER 86 Cb 0.23 -0.80 -0.13 0.00 -1.01 0.00 0.00 64.21 62.49 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 -0.61 2.37 0.03 0.00 0.52 0.14 -4.91 118.95 116.49 1ixd s ARG 88 Ca 0.09 -0.83 -0.35 0.00 -0.52 0.00 0.00 55.73 54.12 1ixd s ARG 88 Cb -0.11 -2.39 -0.14 0.00 0.52 0.00 0.00 34.95 32.83 1ixd s ARG 88 CO 0.01 0.57 1.67 -2.30 0.02 0.00 0.00 175.30 175.27 1ixd n PRO 89 N 1.46 1.95 -3.89 3.54 -0.02 -1.26 -0.07 135.00 136.71 1ixd n PRO 89 Ca -0.15 0.71 -0.35 0.00 -2.02 0.00 0.00 63.50 61.69 1ixd n PRO 89 Cb 0.52 -2.48 -0.09 0.00 -0.02 0.00 0.00 33.50 31.43 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 2.17 5.91 0.00 2.55 2.15 -0.80 -4.71 116.67 123.95 1ixd s ASP 90 Ca 0.86 0.16 0.00 0.00 0.43 0.00 0.00 52.55 54.00 1ixd s ASP 90 Cb -0.75 -2.02 0.00 0.00 -0.30 0.00 0.00 42.92 39.85 1ixd s ASP 90 CO 0.46 0.19 0.00 -0.24 -0.17 0.00 0.00 175.17 175.41 1ixd n SER 91 N 3.45 0.00 0.00 -0.34 2.88 -1.26 -4.45 113.62 113.89 1ixd n SER 91 Ca -0.16 0.13 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 1ixd n SER 91 Cb 0.52 -0.22 0.00 0.00 -0.75 0.00 0.00 64.21 63.76 1ixd n SER 91 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1ixd n ARG 92 N -1.49 0.00 -1.54 -1.46 3.00 -1.26 -3.20 116.66 110.71 1ixd n ARG 92 Ca 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 57.85 57.54 1ixd n ARG 92 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.40 1ixd n ARG 92 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.63 178.82 1ixd n PHE 93 N 0.00 1.73 -3.30 -1.55 3.01 -1.26 -4.94 117.46 111.15 1ixd n PHE 93 Ca 0.00 -2.28 -0.38 0.00 1.01 0.00 0.00 57.45 55.80 1ixd n PHE 93 Cb 0.00 -1.70 -0.06 0.00 -0.01 0.00 0.00 39.48 37.72 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 -0.60 3.51 -0.37 4.37 0.00 -1.19 -5.05 121.76 122.43 1ixd s ALA 94 Ca 0.60 -0.11 -0.20 0.00 0.00 0.00 0.00 51.96 52.25 1ixd s ALA 94 Cb 0.29 -2.65 0.01 0.00 0.00 0.00 0.00 23.12 20.76 1ixd s ALA 94 CO -0.13 0.12 0.64 -1.12 0.00 0.00 0.00 175.76 175.28 1ixd s SER 95 N 0.11 6.41 -0.19 0.00 0.01 -1.26 -5.04 113.70 113.73 1ixd s SER 95 Ca 0.28 0.08 -0.05 0.00 1.31 0.00 0.00 55.95 57.57 1ixd s SER 95 Cb -0.16 -2.33 -0.03 0.00 0.21 0.00 0.00 66.02 63.71 1ixd s SER 95 CO 0.13 -0.62 0.00 -0.22 0.41 0.00 0.00 173.24 172.94 1ixd s LEU 96 N 2.73 3.30 -0.12 2.44 0.20 -1.26 -5.10 118.68 120.88 1ixd s LEU 96 Ca 0.24 -0.17 -0.02 0.00 0.69 0.00 0.00 54.13 54.87 1ixd s LEU 96 Cb -0.14 -1.83 -0.03 0.00 -0.43 0.00 0.00 46.19 43.76 1ixd s LEU 96 CO 0.15 0.09 -0.04 -1.10 -0.29 0.00 0.00 176.35 175.16 1ixd s GLN 97 N 0.87 3.27 0.07 1.98 1.11 -1.26 -5.04 119.66 120.66 1ixd s GLN 97 Ca 0.01 -0.51 -0.29 0.00 0.01 0.00 0.00 55.36 54.58 1ixd s GLN 97 Cb -0.14 -2.79 -0.13 0.00 -1.01 0.00 0.00 33.01 28.94 1ixd s GLN 97 CO 0.02 0.45 1.45 -1.35 0.01 0.00 0.00 175.29 175.87 1ixd h PRO 98 N 5.98 -0.72 0.00 2.91 0.11 -2.06 -3.44 132.00 134.79 1ixd h PRO 98 Ca -0.40 0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.76 1ixd h PRO 98 Cb 1.19 0.16 0.00 0.00 0.11 0.00 0.00 31.00 32.46 1ixd h PRO 98 CO 0.58 -0.48 0.00 0.45 -0.21 0.00 0.00 178.00 178.34 1ixd n SER 99 N -4.92 0.00 0.00 -2.05 2.88 -1.26 -4.85 113.62 103.42 1ixd n SER 99 Ca -0.09 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.45 1ixd n SER 99 Cb 0.36 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.82 1ixd n SER 99 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ixd n GLY 100 N 0.00 1.47 3.72 0.46 0.00 -1.26 -5.04 105.19 104.54 1ixd n GLY 100 Ca 0.00 -0.81 -0.42 0.00 0.00 0.00 0.00 46.02 44.79 1ixd n GLY 100 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ixd s PRO 101 N 0.00 4.41 0.07 1.61 0.04 -1.26 -4.66 135.00 135.21 1ixd s PRO 101 Ca 0.00 1.87 0.00 0.00 0.04 0.00 0.00 61.00 62.91 1ixd s PRO 101 Cb 0.00 -3.30 0.00 0.00 0.04 0.00 0.00 34.50 31.24 1ixd s PRO 101 CO 0.00 -0.28 0.00 -1.13 0.04 0.00 0.00 177.00 175.63 1ixd n SER 102 N 3.71 -0.66 -0.00 6.66 3.41 -1.26 -5.05 113.62 120.43 1ixd n SER 102 Ca 0.09 0.50 -0.00 0.00 -0.26 0.00 0.00 58.87 59.19 1ixd n SER 102 Cb 0.45 0.98 -0.00 0.00 -0.26 0.00 0.00 64.21 65.38 1ixd n SER 102 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1ixd n SER 103 N -2.95 0.08 -0.85 4.04 2.88 -1.26 -5.32 113.62 110.24 1ixd n SER 103 Ca 0.00 0.01 0.12 0.00 -1.33 0.00 0.00 58.87 57.68 1ixd n SER 103 Cb 0.00 -0.29 0.20 0.00 -0.75 0.00 0.00 64.21 63.37 1ixd n SER 103 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42