#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibx n GLY 13 N 0.00 4.73 3.58 0.23 0.00 -1.26 -5.02 105.19 107.45 1ibx n GLY 13 Ca 0.00 -1.17 -0.30 0.00 0.00 0.00 0.00 46.02 44.55 1ibx n GLY 13 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ibx s GLU 14 N -3.27 0.08 -0.49 1.61 2.12 -1.26 -4.90 118.70 112.59 1ibx s GLU 14 Ca 0.50 1.24 -0.27 0.00 0.36 0.00 0.00 54.97 56.80 1ibx s GLU 14 Cb 0.44 -1.64 0.03 0.00 0.26 0.00 0.00 34.13 33.22 1ibx s GLU 14 CO 0.04 -3.17 1.02 0.42 -0.54 0.00 0.00 175.26 173.03 1ibx s ILE 15 N -2.55 4.33 -0.01 -3.70 -1.09 -1.26 -4.87 121.20 112.05 1ibx s ILE 15 Ca 0.68 0.84 -0.02 0.00 -2.23 0.00 0.00 60.65 59.91 1ibx s ILE 15 Cb -0.24 -4.53 -0.01 0.00 -1.58 0.00 0.00 42.46 36.10 1ibx s ILE 15 CO 0.61 -0.98 -0.05 -1.14 -1.23 0.00 0.00 174.94 172.15 1ibx n ARG 16 N 7.54 0.07 -2.21 2.79 0.63 -1.26 -5.06 116.66 119.16 1ibx n ARG 16 Ca 0.08 0.03 -0.27 0.00 -0.92 0.00 0.00 57.85 56.76 1ibx n ARG 16 Cb 0.49 -0.46 0.17 0.00 0.45 0.00 0.00 32.46 33.10 1ibx n ARG 16 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 1ibx s THR 17 N -1.38 2.02 0.39 5.15 2.01 -1.26 -5.05 115.64 117.53 1ibx s THR 17 Ca -0.04 -0.25 -0.22 0.00 0.31 0.00 0.00 61.69 61.49 1ibx s THR 17 Cb 0.01 -2.77 -0.11 0.00 0.01 0.00 0.00 72.50 69.64 1ibx s THR 17 CO 0.06 0.00 0.93 -0.22 -0.69 0.00 0.00 174.62 174.69 1ibx s LEU 18 N -5.62 4.04 -0.39 4.42 0.20 -1.26 -5.02 118.68 115.05 1ibx s LEU 18 Ca 0.72 1.68 -0.14 0.00 0.69 0.00 0.00 54.13 57.08 1ibx s LEU 18 Cb -0.03 -4.37 0.01 0.00 -0.43 0.00 0.00 46.19 41.37 1ibx s LEU 18 CO 0.50 -0.28 0.28 -0.75 -0.29 0.00 0.00 176.35 175.82 1ibx s LYS 19 N -2.90 3.11 -0.82 1.98 2.20 -1.26 -4.99 119.74 117.07 1ibx s LYS 19 Ca 0.58 -0.92 -0.25 0.00 -0.36 0.00 0.00 55.97 55.02 1ibx s LYS 19 Cb -0.11 -3.93 -0.01 0.00 -1.51 0.00 0.00 37.83 32.26 1ibx s LYS 19 CO 0.16 -0.67 1.75 -1.25 -0.36 0.00 0.00 175.35 174.99 1ibx s PRO 20 N 1.69 2.83 0.63 4.03 0.04 -1.26 -3.70 135.00 139.27 1ibx s PRO 20 Ca 0.05 -0.16 0.02 0.00 0.04 0.00 0.00 61.00 60.96 1ibx s PRO 20 Cb -0.19 -4.80 0.09 0.00 0.04 0.00 0.00 34.50 29.64 1ibx s PRO 20 CO 0.10 -2.83 0.88 0.00 0.04 0.00 0.00 177.00 175.18 1ibx s LEU 22 N -4.91 2.70 0.44 0.00 1.43 0.93 -1.36 118.68 117.91 1ibx s LEU 22 Ca 0.62 -0.25 0.03 0.00 -1.03 0.00 0.00 54.13 53.51 1ibx s LEU 22 Cb -0.07 -1.55 -0.03 0.00 0.03 0.00 0.00 46.19 44.57 1ibx s LEU 22 CO 0.41 0.33 0.05 -0.76 0.23 0.00 0.00 176.35 176.61 1ibx s LEU 23 N -0.89 2.24 0.19 1.79 1.43 -0.70 -0.71 118.68 122.03 1ibx s LEU 23 Ca 0.12 -1.60 -0.03 0.00 -1.03 0.00 0.00 54.13 51.60 1ibx s LEU 23 Cb -0.11 -0.49 -0.03 0.00 0.03 0.00 0.00 46.19 45.59 1ibx s LEU 23 CO 0.02 -0.81 0.17 -0.60 0.23 0.00 0.00 176.35 175.36 1ibx s ARG 24 N -3.80 1.19 -0.09 1.70 3.52 -1.10 0.54 118.95 120.92 1ibx s ARG 24 Ca 0.19 -1.53 0.04 0.00 -0.13 0.00 0.00 55.73 54.30 1ibx s ARG 24 Cb 0.04 0.29 -0.01 0.00 -1.56 0.00 0.00 34.95 33.71 1ibx s ARG 24 CO 0.10 -0.40 -0.21 0.50 -0.81 0.00 0.00 175.30 174.48 1ibx s ARG 25 N -4.12 2.88 0.31 5.12 3.52 -1.26 -3.93 118.95 121.48 1ibx s ARG 25 Ca 0.34 -0.83 -0.01 0.00 -0.13 0.00 0.00 55.73 55.09 1ibx s ARG 25 Cb 0.06 -2.33 0.47 0.00 -1.56 0.00 0.00 34.95 31.59 1ibx s ARG 25 CO 0.09 0.31 1.98 -0.97 -0.81 0.00 0.00 175.30 175.90 1ibx h ASN 26 N 6.33 0.91 0.54 -2.12 -1.24 -1.97 -2.28 115.58 115.76 1ibx h ASN 26 Ca -0.28 -0.02 -0.16 0.00 0.71 0.00 0.00 56.30 56.54 1ibx h ASN 26 Cb 1.20 -0.23 -0.01 0.00 0.73 0.00 0.00 38.32 40.01 1ibx h ASN 26 CO 0.49 0.66 -0.73 1.88 -1.29 0.00 0.00 177.43 178.45 1ibx h TYR 27 N 1.08 0.20 -2.76 0.67 0.05 -1.95 -3.44 116.97 110.83 1ibx h TYR 27 Ca 0.29 -0.09 -0.67 0.00 0.05 0.00 0.00 58.73 58.31 1ibx h TYR 27 Cb -0.12 -0.03 -0.08 0.00 1.01 0.00 0.00 36.73 37.50 1ibx h TYR 27 CO 0.00 0.82 -0.50 0.45 -1.05 0.00 0.00 178.16 177.88 1ibx s SER 28 N -6.88 6.20 0.00 3.88 0.15 -0.86 -4.98 113.70 111.21 1ibx s SER 28 Ca -0.03 0.41 0.26 0.00 0.70 0.00 0.00 55.95 57.30 1ibx s SER 28 Cb 0.11 -1.97 0.77 0.00 -1.71 0.00 0.00 66.02 63.22 1ibx s SER 28 CO 0.80 0.40 1.57 -1.14 1.20 0.00 0.00 173.24 176.08 1ibx n ARG 29 N 2.03 0.95 -1.89 5.44 0.00 -1.26 -4.19 116.66 117.73 1ibx n ARG 29 Ca -0.20 -0.57 -0.30 0.00 -0.00 0.00 0.00 57.85 56.79 1ibx n ARG 29 Cb 0.55 -1.49 0.05 0.00 0.00 0.00 0.00 32.46 31.57 1ibx n ARG 29 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.63 175.63 1ibx s GLU 30 N -2.44 2.83 0.11 -0.14 2.12 -1.26 -5.04 118.70 114.87 1ibx s GLU 30 Ca 0.26 0.44 -0.14 0.00 0.36 0.00 0.00 54.97 55.89 1ibx s GLU 30 Cb 0.19 -2.02 -0.07 0.00 0.26 0.00 0.00 34.13 32.50 1ibx s GLU 30 CO 0.50 -1.05 0.50 -1.14 -0.54 0.00 0.00 175.26 173.53 1ibx s GLN 31 N -5.36 3.94 0.43 4.30 0.74 -1.26 -4.44 119.66 118.02 1ibx s GLN 31 Ca 0.58 0.44 0.07 0.00 0.05 0.00 0.00 55.36 56.49 1ibx s GLN 31 Cb -0.11 -3.00 -0.04 0.00 1.10 0.00 0.00 33.01 30.96 1ibx s GLN 31 CO 0.52 0.53 0.20 -1.01 -0.55 0.00 0.00 175.29 174.98 1ibx s HIS 32 N -1.38 2.45 -0.01 1.67 3.76 0.19 -4.99 115.29 116.98 1ibx s HIS 32 Ca 0.34 -0.64 0.00 0.00 -0.15 0.00 0.00 55.06 54.62 1ibx s HIS 32 Cb -0.15 -1.94 0.01 0.00 1.11 0.00 0.00 32.58 31.61 1ibx s HIS 32 CO 0.18 0.11 -0.00 0.20 -0.85 0.00 0.00 174.74 174.38 1ibx s GLY 33 N -3.95 0.10 0.23 -2.22 0.00 -1.26 -1.71 107.32 98.51 1ibx s GLY 33 Ca 0.38 0.07 0.00 0.00 0.00 0.00 0.00 44.72 45.17 1ibx s GLY 33 CO 0.21 0.24 0.17 0.14 0.00 0.00 0.00 173.10 173.87 1ibx s VAL 34 N 0.42 0.00 -0.25 1.40 1.01 -0.46 -4.79 120.40 117.73 1ibx s VAL 34 Ca -0.04 -1.98 -0.04 0.00 0.00 0.00 0.00 61.98 59.92 1ibx s VAL 34 Cb -0.06 -2.49 0.08 0.00 0.00 0.00 0.00 36.38 33.91 1ibx s VAL 34 CO -0.01 0.00 0.10 0.00 0.00 0.00 0.00 175.10 175.19 1ibx s ALA 35 N -4.00 0.75 0.02 5.51 0.00 -1.26 -2.07 121.76 120.71 1ibx s ALA 35 Ca 0.39 -0.91 -0.00 0.00 0.00 0.00 0.00 51.96 51.44 1ibx s ALA 35 Cb 0.06 -1.30 -0.02 0.00 0.00 0.00 0.00 23.12 21.86 1ibx s ALA 35 CO 0.15 -1.46 -0.03 0.00 0.00 0.00 0.00 175.76 174.43 1ibx s ALA 36 N 2.01 0.13 -0.09 0.00 0.00 -1.24 -4.90 121.76 117.67 1ibx s ALA 36 Ca 0.06 -0.61 0.15 0.00 0.00 0.00 0.00 51.96 51.56 1ibx s ALA 36 Cb -0.16 0.16 -0.18 0.00 0.00 0.00 0.00 23.12 22.93 1ibx s ALA 36 CO -0.24 -0.17 0.75 -1.13 0.00 0.00 0.00 175.76 174.97 1ibx n SER 37 N 1.52 0.87 -4.36 0.00 3.41 -1.26 -3.98 113.62 109.82 1ibx n SER 37 Ca -0.23 0.40 -0.23 0.00 -0.26 0.00 0.00 58.87 58.54 1ibx n SER 37 Cb 0.55 0.06 -0.10 0.00 -0.26 0.00 0.00 64.21 64.46 1ibx n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1ibx h LEU 39 N 2.00 -0.57 -1.88 0.00 3.38 -1.91 -0.63 115.31 115.70 1ibx h LEU 39 Ca -0.39 0.02 0.39 0.00 0.09 0.00 0.00 57.88 57.98 1ibx h LEU 39 Cb 1.26 0.15 -0.07 0.00 0.09 0.00 0.00 40.66 42.09 1ibx h LEU 39 CO 0.66 -0.36 0.94 -0.08 0.09 0.00 0.00 178.44 179.69 1ibx h GLU 40 N -0.76 0.05 0.08 1.13 4.81 -1.98 0.51 114.58 118.41 1ibx h GLU 40 Ca -0.07 -0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.89 1ibx h GLU 40 Cb 0.51 -0.01 0.02 0.00 0.63 0.00 0.00 28.75 29.90 1ibx h GLU 40 CO 0.11 0.03 -1.14 0.22 -0.73 0.00 0.00 179.01 177.51 1ibx h ASP 41 N 0.05 0.68 -0.47 1.04 1.82 -1.91 -2.97 116.42 114.67 1ibx h ASP 41 Ca 0.66 -0.61 -0.01 0.00 -0.39 0.00 0.00 57.03 56.68 1ibx h ASP 41 Cb 2.50 -0.21 -0.02 0.00 0.68 0.00 0.00 39.33 42.27 1ibx h ASP 41 CO -0.07 1.43 0.27 0.25 -1.61 0.00 0.00 179.24 179.51 1ibx h LEU 42 N 0.23 0.57 0.33 2.28 5.85 0.16 -1.25 115.31 123.48 1ibx h LEU 42 Ca -0.14 -0.07 -0.02 0.00 0.84 0.00 0.00 57.88 58.49 1ibx h LEU 42 Cb 1.81 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 42.69 1ibx h LEU 42 CO 0.21 0.48 -0.16 -0.09 -0.34 0.00 0.00 178.44 178.53 1ibx h ARG 43 N 0.62 -0.43 -0.70 1.25 2.43 -1.49 0.41 114.38 116.48 1ibx h ARG 43 Ca 0.17 0.03 0.07 0.00 -0.81 0.00 0.00 59.98 59.43 1ibx h ARG 43 Cb 0.02 0.10 -0.10 0.00 -0.42 0.00 0.00 29.97 29.56 1ibx h ARG 43 CO -0.03 -0.28 -0.56 1.03 -1.51 0.00 0.00 179.97 178.62 1ibx h SER 44 N -0.51 -1.97 -0.95 -3.80 0.87 -1.55 0.33 113.55 105.98 1ibx h SER 44 Ca -0.05 0.28 0.02 0.00 -1.23 0.00 0.00 61.79 60.82 1ibx h SER 44 Cb 0.34 0.84 -0.05 0.00 -0.44 0.00 0.00 62.40 63.09 1ibx h SER 44 CO 0.07 -0.30 0.63 0.11 -0.53 0.00 0.00 176.83 176.81 1ibx h LYS 45 N -0.19 1.21 0.00 2.24 1.57 -1.27 0.40 116.57 120.53 1ibx h LYS 45 Ca 0.11 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1ibx h LYS 45 Cb 0.48 -0.27 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1ibx h LYS 45 CO -0.75 0.80 0.00 0.00 -0.57 0.00 0.00 179.45 178.93 1ibx n ALA 46 N -2.39 1.62 0.07 3.86 0.00 0.14 -2.75 120.51 121.06 1ibx n ALA 46 Ca 0.12 -0.04 -0.22 0.00 0.00 0.00 0.00 53.44 53.29 1ibx n ALA 46 Cb 0.05 -1.22 -0.15 0.00 0.00 0.00 0.00 19.45 18.13 1ibx n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibx h ASP 48 N -0.14 0.00 0.36 0.00 3.04 -1.44 -2.89 116.42 115.35 1ibx h ASP 48 Ca -0.25 0.00 -0.32 0.00 -3.24 0.00 0.00 57.03 53.22 1ibx h ASP 48 Cb 1.89 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 40.16 1ibx h ASP 48 CO 0.16 0.40 -1.70 -0.29 -2.04 0.00 0.00 179.24 175.77 1ibx h ILE 49 N 0.00 0.94 0.00 4.15 2.10 -1.61 -3.31 117.51 119.77 1ibx h ILE 49 Ca -0.00 -2.64 -0.02 0.00 1.08 0.00 0.00 64.86 63.27 1ibx h ILE 49 Cb 0.97 2.62 -0.00 0.00 -1.09 0.00 0.00 36.82 39.32 1ibx h ILE 49 CO 0.05 0.78 -0.11 0.25 -1.08 0.00 0.00 178.15 178.04 1ibx h LEU 50 N 0.06 0.00 -2.21 2.19 5.85 -1.28 -3.47 115.31 116.44 1ibx h LEU 50 Ca -0.30 0.00 -0.33 0.00 0.84 0.00 0.00 57.88 58.09 1ibx h LEU 50 Cb 2.02 0.00 0.15 0.00 0.37 0.00 0.00 40.66 43.20 1ibx h LEU 50 CO 0.13 0.11 -0.84 0.00 -0.34 0.00 0.00 178.44 177.50 1ibx n ALA 51 N -2.21 -2.28 -2.67 1.25 0.00 -1.10 -5.00 120.51 108.50 1ibx n ALA 51 Ca -0.01 -0.02 -0.26 0.00 0.00 0.00 0.00 53.44 53.14 1ibx n ALA 51 Cb 0.28 -3.94 -0.08 0.00 0.00 0.00 0.00 19.45 15.71 1ibx n ALA 51 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 1ibx s ILE 52 N -3.45 3.72 -0.32 0.00 1.10 -1.26 -5.02 121.20 115.98 1ibx s ILE 52 Ca 0.25 -1.44 0.18 0.00 -0.51 0.00 0.00 60.65 59.13 1ibx s ILE 52 Cb -0.05 -2.88 -0.25 0.00 0.15 0.00 0.00 42.46 39.43 1ibx s ILE 52 CO 0.77 -0.12 0.53 -0.67 -2.11 0.00 0.00 174.94 173.33 1ibx n ASP 53 N -0.16 0.81 -1.59 4.50 2.03 -1.26 -4.35 116.55 116.53 1ibx n ASP 53 Ca -0.09 -0.33 -0.12 0.00 0.52 0.00 0.00 54.79 54.77 1ibx n ASP 53 Cb 0.55 1.54 0.08 0.00 -0.72 0.00 0.00 41.12 42.58 1ibx n ASP 53 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1ibx n LYS 54 N -1.89 1.60 0.24 -0.67 3.00 -1.26 -4.43 118.16 114.76 1ibx n LYS 54 Ca -0.01 -1.43 0.14 0.00 -0.00 0.00 0.00 58.31 57.01 1ibx n LYS 54 Cb 0.41 -1.56 0.75 0.00 0.00 0.00 0.00 35.03 34.63 1ibx n LYS 54 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.40 178.17 1ibx h SER 55 N 0.50 0.00 0.00 3.14 0.02 -2.00 -1.57 113.55 113.64 1ibx h SER 55 Ca 0.30 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.25 1ibx h SER 55 Cb 1.86 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.40 1ibx h SER 55 CO 0.53 0.00 0.00 0.00 -1.14 0.00 0.00 176.83 176.22 1ibx n LEU 56 N -2.54 0.00 -4.85 5.07 -0.00 -1.26 -4.71 117.00 108.70 1ibx n LEU 56 Ca -0.02 0.00 -0.32 0.00 -0.00 0.00 0.00 56.01 55.67 1ibx n LEU 56 Cb 0.16 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.52 1ibx n LEU 56 CO 0.12 0.00 -0.20 0.28 -0.00 0.00 0.00 177.39 177.59 1ibx s THR 57 N -2.00 5.06 -0.58 1.47 -1.32 -0.59 -5.03 115.64 112.64 1ibx s THR 57 Ca 0.17 -0.43 -0.27 0.00 -1.21 0.00 0.00 61.69 59.95 1ibx s THR 57 Cb 0.08 -3.41 -0.01 0.00 -1.51 0.00 0.00 72.50 67.66 1ibx s THR 57 CO 0.13 0.22 1.66 -2.16 -2.21 0.00 0.00 174.62 172.26 1ibx s PRO 58 N -2.20 2.96 -0.29 7.08 0.04 -1.26 -4.79 135.00 136.55 1ibx s PRO 58 Ca 0.29 0.56 -0.22 0.00 0.04 0.00 0.00 61.00 61.67 1ibx s PRO 58 Cb -0.13 -4.27 -0.01 0.00 0.04 0.00 0.00 34.50 30.14 1ibx s PRO 58 CO 0.22 -2.34 0.73 0.08 0.04 0.00 0.00 177.00 175.73 1ibx s VAL 59 N 7.59 4.86 0.61 -0.36 1.01 -1.26 -4.72 120.40 128.13 1ibx s VAL 59 Ca 0.61 1.17 -0.00 0.00 0.00 0.00 0.00 61.98 63.76 1ibx s VAL 59 Cb -0.13 -4.07 0.06 0.00 0.00 0.00 0.00 36.38 32.24 1ibx s VAL 59 CO 0.23 -0.15 0.85 0.28 0.00 0.00 0.00 175.10 176.31 1ibx s THR 60 N 2.79 2.49 -0.12 3.92 -1.32 -1.19 -4.85 115.64 117.35 1ibx s THR 60 Ca 0.30 -0.60 0.03 0.00 -1.21 0.00 0.00 61.69 60.21 1ibx s THR 60 Cb -0.15 -2.89 0.01 0.00 -1.51 0.00 0.00 72.50 67.96 1ibx s THR 60 CO 0.11 0.00 -0.21 -0.76 -2.21 0.00 0.00 174.62 171.55 1ibx s LEU 61 N -4.91 2.02 0.38 9.08 1.43 -1.26 -2.97 118.68 122.45 1ibx s LEU 61 Ca 0.60 -0.55 0.04 0.00 -1.03 0.00 0.00 54.13 53.19 1ibx s LEU 61 Cb -0.09 -1.35 -0.06 0.00 0.03 0.00 0.00 46.19 44.72 1ibx s LEU 61 CO 0.41 0.09 0.05 0.68 0.23 0.00 0.00 176.35 177.81 1ibx s VAL 62 N 0.70 1.27 -0.23 -1.59 -7.23 -0.28 -3.06 120.40 109.98 1ibx s VAL 62 Ca -0.11 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.00 1ibx s VAL 62 Cb -0.16 -2.70 -0.03 0.00 0.56 0.00 0.00 36.38 34.05 1ibx s VAL 62 CO 0.01 0.00 0.05 -0.76 -0.31 0.00 0.00 175.10 174.09 1ibx s LEU 63 N -3.59 3.42 0.62 1.32 1.43 -1.19 -2.95 118.68 117.72 1ibx s LEU 63 Ca 0.31 -0.18 0.33 0.00 -1.03 0.00 0.00 54.13 53.56 1ibx s LEU 63 Cb 0.07 -1.89 1.87 0.00 0.03 0.00 0.00 46.19 46.27 1ibx s LEU 63 CO 0.15 0.02 2.17 0.00 0.23 0.00 0.00 176.35 178.92 1ibx h ALA 64 N 7.83 1.51 0.00 4.21 0.00 -1.91 2.33 119.26 133.23 1ibx h ALA 64 Ca -0.37 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1ibx h ALA 64 Cb 1.18 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.97 1ibx h ALA 64 CO 0.60 -0.18 -0.25 -1.91 0.00 0.00 0.00 179.25 177.51 1ibx n GLU 65 N -3.52 0.22 0.08 0.00 4.07 -1.26 -4.58 120.64 115.64 1ibx n GLU 65 Ca -0.01 0.38 -0.02 0.00 -0.06 0.00 0.00 57.16 57.45 1ibx n GLU 65 Cb 0.23 -1.21 -0.06 0.00 -0.06 0.00 0.00 31.44 30.35 1ibx n GLU 65 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 1ibx h ASP 66 N -0.49 0.00 -0.52 4.31 3.58 -1.97 -3.47 116.42 117.85 1ibx h ASP 66 Ca 0.00 0.00 -0.22 0.00 0.42 0.00 0.00 57.03 57.23 1ibx h ASP 66 Cb 0.25 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 41.22 1ibx h ASP 66 CO 0.00 0.70 -0.20 0.61 -2.88 0.00 0.00 179.24 177.47 1ibx n GLY 67 N 1.33 1.21 3.81 -0.78 0.00 0.79 -4.87 105.19 106.68 1ibx n GLY 67 Ca -0.03 -0.53 -0.37 0.00 0.00 0.00 0.00 46.02 45.08 1ibx n GLY 67 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1ibx s THR 68 N -2.40 5.17 0.13 2.61 -1.32 -1.26 -4.40 115.64 114.16 1ibx s THR 68 Ca 0.00 0.70 -0.30 0.00 -1.21 0.00 0.00 61.69 60.88 1ibx s THR 68 Cb 0.00 -3.66 -0.06 0.00 -1.51 0.00 0.00 72.50 67.27 1ibx s THR 68 CO 0.00 0.52 0.98 0.27 -2.21 0.00 0.00 174.62 174.18 1ibx s ILE 69 N -0.56 4.39 -0.43 5.08 -4.36 -1.26 -3.20 121.20 120.85 1ibx s ILE 69 Ca 0.21 2.01 -0.06 0.00 -0.26 0.00 0.00 60.65 62.55 1ibx s ILE 69 Cb -0.15 -4.28 0.11 0.00 1.25 0.00 0.00 42.46 39.39 1ibx s ILE 69 CO 0.10 0.32 0.27 -0.69 0.24 0.00 0.00 174.94 175.17 1ibx s VAL 70 N -0.07 3.76 -0.84 8.37 1.01 -1.17 -4.92 120.40 126.54 1ibx s VAL 70 Ca 0.47 -1.87 0.23 0.00 0.00 0.00 0.00 61.98 60.82 1ibx s VAL 70 Cb -0.24 -3.50 0.22 0.00 0.00 0.00 0.00 36.38 32.85 1ibx s VAL 70 CO 0.31 -0.70 1.72 -0.90 0.00 0.00 0.00 175.10 175.52 1ibx n ASP 71 N 4.76 0.30 -4.53 3.32 5.75 -1.26 -4.75 116.55 120.14 1ibx n ASP 71 Ca -0.06 0.55 -0.30 0.00 -0.01 0.00 0.00 54.79 54.98 1ibx n ASP 71 Cb 0.41 -0.62 -0.11 0.00 -1.03 0.00 0.00 41.12 39.77 1ibx n ASP 71 CO 0.00 0.00 0.00 -1.81 -0.11 0.00 0.00 177.20 175.28 1ibx s ASP 72 N -3.56 4.11 0.00 -1.12 1.01 -1.26 -4.99 116.67 110.87 1ibx s ASP 72 Ca 0.09 -0.47 0.16 0.00 0.71 0.00 0.00 52.55 53.04 1ibx s ASP 72 Cb 0.13 -0.68 0.84 0.00 1.01 0.00 0.00 42.92 44.22 1ibx s ASP 72 CO 0.44 0.18 1.42 -0.90 0.21 0.00 0.00 175.17 176.52 1ibx n ASP 73 N 0.81 0.00 0.00 0.27 5.68 -1.26 -4.07 116.55 117.98 1ibx n ASP 73 Ca -0.15 -0.11 0.00 0.00 -0.50 0.00 0.00 54.79 54.04 1ibx n ASP 73 Cb 0.52 -0.20 0.00 0.00 -1.14 0.00 0.00 41.12 40.30 1ibx n ASP 73 CO 0.00 0.00 0.00 0.47 -1.33 0.00 0.00 177.20 176.34 1ibx n ASP 74 N -1.20 0.00 0.28 -1.12 8.00 -1.26 -0.42 116.55 120.82 1ibx n ASP 74 Ca 0.09 0.74 0.13 0.00 0.71 0.00 0.00 54.79 56.46 1ibx n ASP 74 Cb 0.10 -0.24 0.79 0.00 -0.02 0.00 0.00 41.12 41.75 1ibx n ASP 74 CO 0.00 0.00 0.00 1.88 -0.39 0.00 0.00 177.20 178.69 1ibx h TYR 75 N 0.00 0.00 -0.02 1.24 0.05 -1.98 0.06 116.97 116.32 1ibx h TYR 75 Ca 0.00 0.00 0.01 0.00 0.05 0.00 0.00 58.73 58.79 1ibx h TYR 75 Cb 0.00 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 37.74 1ibx h TYR 75 CO -0.43 0.06 0.02 0.35 -1.05 0.00 0.00 178.16 177.11 1ibx h PHE 76 N 0.00 0.00 0.00 4.88 3.57 -0.92 -2.66 116.94 121.81 1ibx h PHE 76 Ca -0.00 0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.41 1ibx h PHE 76 Cb 0.15 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 1ibx h PHE 76 CO 0.00 0.00 -1.62 1.28 -2.23 0.00 0.00 178.31 175.74 1ibx n LEU 77 N -4.11 0.00 0.29 0.59 4.77 -0.19 -4.44 117.00 113.91 1ibx n LEU 77 Ca -0.02 0.00 0.17 0.00 -0.03 0.00 0.00 56.01 56.13 1ibx n LEU 77 Cb 0.11 0.13 0.86 0.00 -2.33 0.00 0.00 43.42 42.18 1ibx n LEU 77 CO 0.30 0.13 1.04 0.00 -1.33 0.00 0.00 177.39 177.53 1ibx s LEU 79 N -6.63 2.97 1.07 0.00 1.43 -1.03 -5.06 118.68 111.43 1ibx s LEU 79 Ca -0.02 0.87 -0.15 0.00 -1.03 0.00 0.00 54.13 53.79 1ibx s LEU 79 Cb 0.12 -3.63 0.22 0.00 0.03 0.00 0.00 46.19 42.93 1ibx s LEU 79 CO 0.52 -1.32 1.12 -2.16 0.23 0.00 0.00 176.35 174.74 1ibx s PRO 80 N -5.23 -0.13 0.08 1.29 0.04 -1.26 -4.96 135.00 124.83 1ibx s PRO 80 Ca 0.57 0.16 -0.24 0.00 0.04 0.00 0.00 61.00 61.53 1ibx s PRO 80 Cb -0.11 -1.70 -0.16 0.00 0.04 0.00 0.00 34.50 32.57 1ibx s PRO 80 CO 0.48 -3.03 1.69 1.03 0.04 0.00 0.00 177.00 177.21 1ibx h SER 81 N -2.10 -0.09 -2.32 6.66 0.87 -1.95 -3.37 113.55 111.25 1ibx h SER 81 Ca -0.50 -0.03 -0.54 0.00 -1.23 0.00 0.00 61.79 59.49 1ibx h SER 81 Cb 1.31 0.02 -0.08 0.00 -0.44 0.00 0.00 62.40 63.22 1ibx h SER 81 CO 0.48 -0.03 1.08 0.21 -0.53 0.00 0.00 176.83 178.04 1ibx s ASN 82 N -5.13 6.12 -0.01 6.23 2.47 -1.26 -3.72 114.94 119.63 1ibx s ASN 82 Ca -0.14 -0.43 -0.00 0.00 0.42 0.00 0.00 52.86 52.71 1ibx s ASN 82 Cb 0.05 -2.56 0.01 0.00 -1.45 0.00 0.00 41.25 37.31 1ibx s ASN 82 CO 0.65 -1.86 0.02 0.28 -3.72 0.00 0.00 177.10 172.48 1ibx s THR 83 N 5.88 -0.02 -0.09 -5.21 -1.32 -1.26 -4.99 115.64 108.63 1ibx s THR 83 Ca 0.37 0.08 -0.14 0.00 -1.21 0.00 0.00 61.69 60.78 1ibx s THR 83 Cb -0.08 -0.05 -0.05 0.00 -1.51 0.00 0.00 72.50 70.81 1ibx s THR 83 CO 0.15 0.03 0.35 -0.54 -2.21 0.00 0.00 174.62 172.40 1ibx s LYS 84 N 0.41 4.05 0.28 7.08 1.02 -1.26 -0.05 119.74 131.26 1ibx s LYS 84 Ca -0.03 0.25 0.02 0.00 0.02 0.00 0.00 55.97 56.23 1ibx s LYS 84 Cb -0.05 -3.32 -0.06 0.00 -0.52 0.00 0.00 37.83 33.89 1ibx s LYS 84 CO -0.01 0.46 0.08 -0.06 -0.92 0.00 0.00 175.35 174.90 1ibx s PHE 85 N -0.28 1.67 -0.01 3.18 0.08 0.11 -4.39 117.98 118.34 1ibx s PHE 85 Ca 0.21 -1.11 -0.01 0.00 0.12 0.00 0.00 56.93 56.14 1ibx s PHE 85 Cb -0.15 -1.02 0.00 0.00 -0.57 0.00 0.00 43.02 41.29 1ibx s PHE 85 CO 0.09 -0.22 0.02 0.08 -0.10 0.00 0.00 175.22 175.08 1ibx s VAL 86 N -3.61 -0.00 -0.06 -0.44 1.01 -1.15 -2.70 120.40 113.44 1ibx s VAL 86 Ca 0.37 0.02 0.04 0.00 0.00 0.00 0.00 61.98 62.41 1ibx s VAL 86 Cb 0.08 -0.04 -0.00 0.00 0.00 0.00 0.00 36.38 36.42 1ibx s VAL 86 CO 0.14 0.01 -0.20 0.00 0.00 0.00 0.00 175.10 175.05 1ibx s ALA 87 N 0.10 1.77 -0.25 5.51 0.00 -1.25 -1.13 121.76 126.50 1ibx s ALA 87 Ca -0.01 -0.78 -0.19 0.00 0.00 0.00 0.00 51.96 50.98 1ibx s ALA 87 Cb -0.01 -0.63 -0.03 0.00 0.00 0.00 0.00 23.12 22.46 1ibx s ALA 87 CO -0.00 0.28 0.55 -0.51 0.00 0.00 0.00 175.76 176.08 1ibx s LEU 88 N 0.19 4.07 0.00 0.00 2.01 -1.16 -3.93 118.68 119.86 1ibx s LEU 88 Ca -0.10 0.61 -0.02 0.00 0.01 0.00 0.00 54.13 54.64 1ibx s LEU 88 Cb -0.14 -2.73 0.04 0.00 0.01 0.00 0.00 46.19 43.37 1ibx s LEU 88 CO 0.04 -0.29 0.25 0.00 1.01 0.00 0.00 176.35 177.36 1ibx n ALA 89 N 5.45 -0.12 -0.48 4.21 0.00 -1.26 -3.19 120.51 125.12 1ibx n ALA 89 Ca -0.03 -0.41 0.37 0.00 0.00 0.00 0.00 53.44 53.37 1ibx n ALA 89 Cb 0.50 0.03 0.58 0.00 0.00 0.00 0.00 19.45 20.56 1ibx n ALA 89 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1ibx n SER 90 N -3.07 0.06 -4.53 0.00 2.88 -1.26 -3.39 113.62 104.30 1ibx n SER 90 Ca 0.04 0.86 -0.41 0.00 -1.33 0.00 0.00 58.87 58.02 1ibx n SER 90 Cb 0.13 -0.42 -0.03 0.00 -0.75 0.00 0.00 64.21 63.13 1ibx n SER 90 CO 0.00 0.00 0.00 0.21 -1.23 0.00 0.00 175.04 174.02 1ibx s ASN 91 N -4.05 6.18 0.00 -3.46 2.47 -1.26 -4.85 114.94 109.97 1ibx s ASN 91 Ca -0.04 -0.51 0.02 0.00 0.42 0.00 0.00 52.86 52.76 1ibx s ASN 91 Cb 0.21 -2.53 0.15 0.00 -1.45 0.00 0.00 41.25 37.63 1ibx s ASN 91 CO 0.66 -1.74 0.65 -0.62 -3.72 0.00 0.00 177.10 172.33 1ibx n GLU 92 N 9.00 0.07 -1.52 0.43 1.02 -1.22 -4.64 120.64 123.79 1ibx n GLU 92 Ca 0.02 0.02 -0.15 0.00 -0.02 0.00 0.00 57.16 57.03 1ibx n GLU 92 Cb 0.48 -1.50 -0.11 0.00 -0.02 0.00 0.00 31.44 30.29 1ibx n GLU 92 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1ibx n LYS 93 N -1.02 0.32 -3.82 3.49 4.81 -1.26 -4.87 118.16 115.82 1ibx n LYS 93 Ca 0.02 -0.68 -0.21 0.00 -0.87 0.00 0.00 58.31 56.57 1ibx n LYS 93 Cb 0.01 -2.86 -0.03 0.00 0.02 0.00 0.00 35.03 32.17 1ibx n LYS 93 CO 0.00 0.00 0.00 -0.46 1.17 0.00 0.00 177.40 178.11 1ibx s TRP 94 N 10.39 2.97 -0.57 5.64 -0.00 -1.26 -5.00 118.94 131.11 1ibx s TRP 94 Ca 0.97 -0.26 -0.19 0.00 -0.00 0.00 0.00 56.10 56.62 1ibx s TRP 94 Cb -0.31 -1.76 0.09 0.00 -0.00 0.00 0.00 33.47 31.49 1ibx s TRP 94 CO 0.22 0.21 0.69 0.00 -0.00 0.00 0.00 176.95 178.08 1ibx s ALA 95 N -2.26 3.39 0.48 5.86 0.00 -1.26 -5.03 121.76 122.94 1ibx s ALA 95 Ca 0.40 -2.08 0.05 0.00 0.00 0.00 0.00 51.96 50.33 1ibx s ALA 95 Cb -0.07 -3.49 -0.01 0.00 0.00 0.00 0.00 23.12 19.55 1ibx s ALA 95 CO 0.27 -2.28 0.20 -0.47 0.00 0.00 0.00 175.76 173.48 1ibx s TYR 96 N 2.73 2.09 0.46 0.00 5.04 -1.26 -4.98 117.35 121.43 1ibx s TYR 96 Ca 0.13 -0.77 -0.17 0.00 -2.44 0.00 0.00 57.07 53.82 1ibx s TYR 96 Cb -0.22 -1.85 -0.09 0.00 0.35 0.00 0.00 41.96 40.15 1ibx s TYR 96 CO 0.08 0.00 0.92 1.21 -1.34 0.00 0.00 175.55 176.42 1ibx s ASN 97 N -4.01 6.70 -0.37 4.32 3.04 -1.26 -5.03 114.94 118.34 1ibx s ASN 97 Ca 0.29 1.50 -0.16 0.00 0.04 0.00 0.00 52.86 54.54 1ibx s ASN 97 Cb 0.02 -2.47 -0.00 0.00 -1.54 0.00 0.00 41.25 37.25 1ibx s ASN 97 CO 0.17 -0.46 0.37 0.21 -3.04 0.00 0.00 177.10 174.34 1ibx s ASN 98 N -2.78 6.17 0.23 -4.21 2.47 -1.26 -5.06 114.94 110.50 1ibx s ASN 98 Ca 0.58 -0.39 0.08 0.00 0.42 0.00 0.00 52.86 53.55 1ibx s ASN 98 Cb -0.10 -2.20 -0.05 0.00 -1.45 0.00 0.00 41.25 37.45 1ibx s ASN 98 CO 0.25 -0.40 -0.13 -0.55 -3.72 0.00 0.00 177.10 172.55 1ibx s SER 99 N 1.75 2.73 0.00 -4.21 0.15 -1.26 -5.37 113.70 107.49 1ibx s SER 99 Ca 0.11 -1.06 0.29 0.00 0.70 0.00 0.00 55.95 55.99 1ibx s SER 99 Cb -0.17 -0.16 1.35 0.00 -1.71 0.00 0.00 66.02 65.33 1ibx s SER 99 CO 0.12 -0.19 1.91 -0.67 1.20 0.00 0.00 173.24 175.61