#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d1x s GLN 2 N 0.00 2.63 -0.29 0.54 0.74 -1.26 -5.10 119.66 116.92 3d1x s GLN 2 Ca 0.00 -1.12 -0.08 0.00 0.05 0.00 0.00 55.36 54.21 3d1x s GLN 2 Cb 0.00 -3.10 -0.00 0.00 1.10 0.00 0.00 33.01 31.01 3d1x s GLN 2 CO 0.00 -0.51 0.11 0.42 -0.55 0.00 0.00 175.29 174.76 3d1x s ILE 3 N 1.29 4.31 0.87 -2.34 1.01 -1.26 -5.09 121.20 119.99 3d1x s ILE 3 Ca -0.03 -0.49 -0.13 0.00 0.00 0.00 0.00 60.65 60.00 3d1x s ILE 3 Cb -0.18 -3.18 0.13 0.00 0.01 0.00 0.00 42.46 39.24 3d1x s ILE 3 CO -0.02 0.12 1.23 0.42 0.00 0.00 0.00 174.94 176.69 3d1x s THR 4 N 1.57 2.01 -0.11 2.92 -4.23 -1.26 -5.02 115.64 111.51 3d1x s THR 4 Ca 0.04 -0.01 0.16 0.00 -1.18 0.00 0.00 61.69 60.71 3d1x s THR 4 Cb -0.17 -3.00 0.25 0.00 1.34 0.00 0.00 72.50 70.92 3d1x s THR 4 CO 0.04 0.00 1.13 0.18 -0.54 0.00 0.00 174.62 175.43 3d1x n LEU 5 N -3.49 2.11 0.21 4.79 4.77 -1.26 -4.60 117.00 119.52 3d1x n LEU 5 Ca 0.11 -2.83 0.05 0.00 -0.03 0.00 0.00 56.01 53.31 3d1x n LEU 5 Cb 0.60 -0.37 0.44 0.00 -2.33 0.00 0.00 43.42 41.77 3d1x n LEU 5 CO 0.52 0.65 0.79 -0.50 -1.33 0.00 0.00 177.39 177.53 3d1x h TRP 6 N 0.00 0.00 -2.12 -1.77 4.06 -2.06 -3.43 115.95 110.64 3d1x h TRP 6 Ca 0.00 0.00 -0.58 0.00 2.06 0.00 0.00 58.89 60.37 3d1x h TRP 6 Cb 1.01 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.04 3d1x h TRP 6 CO 0.01 0.30 -0.67 0.15 -3.56 0.00 0.00 178.44 174.67 3d1x s LYS 7 N -4.19 1.76 0.34 0.49 1.02 -1.26 -5.11 119.74 112.79 3d1x s LYS 7 Ca -0.03 -1.92 -0.29 0.00 0.02 0.00 0.00 55.97 53.76 3d1x s LYS 7 Cb 0.14 -1.53 -0.11 0.00 -0.52 0.00 0.00 37.83 35.81 3d1x s LYS 7 CO 0.69 0.08 1.53 0.54 -0.92 0.00 0.00 175.35 177.27 3d1x n ARG 8 N -0.76 2.67 -2.30 1.68 1.74 -1.26 -4.87 116.66 113.56 3d1x n ARG 8 Ca -0.05 0.94 -0.43 0.00 -0.77 0.00 0.00 57.85 57.54 3d1x n ARG 8 Cb 0.64 -2.69 0.00 0.00 -1.02 0.00 0.00 32.46 29.39 3d1x n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3d1x n PRO 9 N 1.17 3.15 -3.38 5.56 -0.04 -1.26 -4.93 135.00 135.26 3d1x n PRO 9 Ca 0.04 -3.15 -0.38 0.00 -0.04 0.00 0.00 63.50 59.97 3d1x n PRO 9 Cb 0.38 -3.29 -0.06 0.00 -0.04 0.00 0.00 33.50 30.48 3d1x n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3d1x s LEU 10 N 2.62 4.44 0.18 1.53 1.43 -1.26 -1.11 118.68 126.51 3d1x s LEU 10 Ca 0.48 1.02 0.01 0.00 -1.03 0.00 0.00 54.13 54.61 3d1x s LEU 10 Cb 0.07 -2.71 -0.04 0.00 0.03 0.00 0.00 46.19 43.54 3d1x s LEU 10 CO 0.00 0.23 0.05 0.68 0.23 0.00 0.00 176.35 177.54 3d1x s VAL 11 N -0.67 0.42 0.04 -1.59 -7.23 -0.04 -4.95 120.40 106.39 3d1x s VAL 11 Ca 0.26 -1.96 -0.24 0.00 -1.81 0.00 0.00 61.98 58.23 3d1x s VAL 11 Cb -0.17 -2.22 -0.06 0.00 0.56 0.00 0.00 36.38 34.50 3d1x s VAL 11 CO 0.14 -0.35 0.73 -0.89 -0.31 0.00 0.00 175.10 174.42 3d1x s THR 12 N -3.84 4.76 0.27 5.32 2.01 -1.26 -0.89 115.64 122.01 3d1x s THR 12 Ca 0.28 1.54 0.11 0.00 0.31 0.00 0.00 61.69 63.93 3d1x s THR 12 Cb 0.07 -4.07 -0.05 0.00 0.01 0.00 0.00 72.50 68.46 3d1x s THR 12 CO 0.06 0.38 -0.13 0.27 -0.69 0.00 0.00 174.62 174.51 3d1x s ILE 13 N -0.12 2.84 -0.11 1.82 -4.36 0.43 -0.95 121.20 120.75 3d1x s ILE 13 Ca 0.37 -2.18 -0.00 0.00 -0.26 0.00 0.00 60.65 58.57 3d1x s ILE 13 Cb -0.20 -2.49 0.02 0.00 1.25 0.00 0.00 42.46 41.04 3d1x s ILE 13 CO 0.22 -0.36 -0.09 -0.75 0.24 0.00 0.00 174.94 174.20 3d1x s LYS 14 N -3.49 1.61 -0.10 0.37 2.20 0.13 -1.09 119.74 119.36 3d1x s LYS 14 Ca 0.30 -0.30 -0.07 0.00 -0.36 0.00 0.00 55.97 55.54 3d1x s LYS 14 Cb -0.06 -1.61 0.04 0.00 -1.51 0.00 0.00 37.83 34.69 3d1x s LYS 14 CO 0.16 -0.23 0.25 -1.50 -0.36 0.00 0.00 175.35 173.68 3d1x s ILE 15 N 1.56 -0.02 -1.49 5.43 2.07 -0.44 -1.09 121.20 127.22 3d1x s ILE 15 Ca 0.03 0.09 0.00 0.00 -1.41 0.00 0.00 60.65 59.35 3d1x s ILE 15 Cb -0.13 -0.37 0.00 0.00 0.13 0.00 0.00 42.46 42.09 3d1x s ILE 15 CO -0.07 0.03 0.00 0.61 -1.91 0.00 0.00 174.94 173.60 3d1x n GLY 16 N 3.71 -0.43 2.92 1.50 0.00 -1.26 -1.34 105.19 110.28 3d1x n GLY 16 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 3d1x n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3d1x n GLY 17 N -0.91 1.45 3.61 -0.02 0.00 -1.26 -5.01 105.19 103.06 3d1x n GLY 17 Ca -0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 3d1x n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3d1x s GLN 18 N -0.03 2.92 0.06 1.61 -0.21 -0.45 -5.10 119.66 118.47 3d1x s GLN 18 Ca 0.00 -0.49 -0.23 0.00 0.02 0.00 0.00 55.36 54.66 3d1x s GLN 18 Cb 0.00 -2.70 -0.06 0.00 1.00 0.00 0.00 33.01 31.25 3d1x s GLN 18 CO 0.00 0.64 0.68 -0.51 -2.12 0.00 0.00 175.29 173.98 3d1x s LEU 19 N -0.73 4.49 0.05 2.90 1.43 -1.26 -1.33 118.68 124.22 3d1x s LEU 19 Ca 0.11 1.37 -0.01 0.00 -1.03 0.00 0.00 54.13 54.58 3d1x s LEU 19 Cb -0.11 -3.09 -0.04 0.00 0.03 0.00 0.00 46.19 42.98 3d1x s LEU 19 CO 0.02 0.14 -0.03 -0.54 0.23 0.00 0.00 176.35 176.17 3d1x s LYS 20 N -0.56 0.59 -0.02 1.70 1.02 -0.25 -4.99 119.74 117.22 3d1x s LYS 20 Ca 0.34 -1.17 -0.15 0.00 0.02 0.00 0.00 55.97 55.00 3d1x s LYS 20 Cb -0.20 0.20 -0.05 0.00 -0.52 0.00 0.00 37.83 37.25 3d1x s LYS 20 CO 0.21 -0.10 0.42 -2.00 -0.92 0.00 0.00 175.35 172.95 3d1x s GLU 21 N -3.72 4.01 0.06 1.68 2.12 -1.26 -0.43 118.70 121.16 3d1x s GLU 21 Ca 0.05 0.41 -0.08 0.00 0.36 0.00 0.00 54.97 55.71 3d1x s GLU 21 Cb 0.07 -3.26 -0.00 0.00 0.26 0.00 0.00 34.13 31.19 3d1x s GLU 21 CO -0.09 0.59 0.17 0.00 -0.54 0.00 0.00 175.26 175.39 3d1x s ALA 22 N -0.75 -0.24 -0.21 6.30 0.00 -0.07 -4.38 121.76 122.41 3d1x s ALA 22 Ca 0.24 -0.46 -0.12 0.00 0.00 0.00 0.00 51.96 51.61 3d1x s ALA 22 Cb -0.16 0.34 -0.05 0.00 0.00 0.00 0.00 23.12 23.25 3d1x s ALA 22 CO 0.13 -0.40 0.24 -1.17 0.00 0.00 0.00 175.76 174.55 3d1x s LEU 23 N -2.38 4.16 -0.45 0.00 2.96 0.32 -0.86 118.68 122.45 3d1x s LEU 23 Ca -0.01 0.31 -0.29 0.00 -0.22 0.00 0.00 54.13 53.91 3d1x s LEU 23 Cb 0.01 -2.26 0.03 0.00 0.50 0.00 0.00 46.19 44.47 3d1x s LEU 23 CO -0.07 0.05 1.15 -0.76 -1.32 0.00 0.00 176.35 175.41 3d1x s LEU 24 N 0.91 3.68 -0.41 -0.68 1.43 -0.27 -0.50 118.68 122.84 3d1x s LEU 24 Ca 0.12 0.59 0.03 0.00 -1.03 0.00 0.00 54.13 53.84 3d1x s LEU 24 Cb -0.13 -3.55 0.12 0.00 0.03 0.00 0.00 46.19 42.65 3d1x s LEU 24 CO 0.04 -1.21 0.16 -0.62 0.23 0.00 0.00 176.35 174.95 3d1x s ASP 25 N 2.44 4.31 0.54 2.29 -1.08 -0.14 -4.78 116.67 120.25 3d1x s ASP 25 Ca 0.49 -2.44 0.36 0.00 -0.52 0.00 0.00 52.55 50.43 3d1x s ASP 25 Cb -0.08 -1.41 1.71 0.00 -1.46 0.00 0.00 42.92 41.68 3d1x s ASP 25 CO 0.29 -0.32 2.07 0.71 0.52 0.00 0.00 175.17 178.45 3d1x h THR 26 N 5.99 0.00 -0.00 1.71 1.35 -1.94 -2.47 112.91 117.55 3d1x h THR 26 Ca -0.06 -0.24 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 3d1x h THR 26 Cb 0.96 1.16 0.00 0.00 -1.73 0.00 0.00 68.15 68.54 3d1x h THR 26 CO 0.56 0.00 -0.13 0.61 -0.25 0.00 0.00 175.52 176.31 3d1x n GLY 27 N -0.52 -1.35 3.71 5.82 0.00 -1.26 -4.84 105.19 106.75 3d1x n GLY 27 Ca -0.01 -0.18 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 3d1x n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3d1x s ALA 28 N -2.89 3.63 0.22 4.61 0.00 -0.93 -4.98 121.76 121.42 3d1x s ALA 28 Ca 0.17 -0.67 -0.03 0.00 0.00 0.00 0.00 51.96 51.42 3d1x s ALA 28 Cb 0.19 -2.31 0.19 0.00 0.00 0.00 0.00 23.12 21.19 3d1x s ALA 28 CO 0.56 0.01 1.61 -0.44 0.00 0.00 0.00 175.76 177.49 3d1x h ASP 29 N 6.96 0.72 -2.45 0.00 3.32 -1.88 0.58 116.42 123.67 3d1x h ASP 29 Ca -0.40 -0.28 -0.56 0.00 0.02 0.00 0.00 57.03 55.81 3d1x h ASP 29 Cb 1.16 -0.20 -0.14 0.00 0.22 0.00 0.00 39.33 40.37 3d1x h ASP 29 CO 0.73 0.97 -0.71 -1.81 -1.72 0.00 0.00 179.24 176.71 3d1x s ASP 30 N -6.80 3.27 -0.22 6.45 1.01 -1.26 -2.74 116.67 116.38 3d1x s ASP 30 Ca -0.09 -1.13 -0.10 0.00 0.71 0.00 0.00 52.55 51.95 3d1x s ASP 30 Cb 0.13 -0.26 -0.05 0.00 1.01 0.00 0.00 42.92 43.75 3d1x s ASP 30 CO 0.83 -0.17 0.13 -0.89 0.21 0.00 0.00 175.17 175.28 3d1x s THR 31 N -2.74 5.21 -0.09 -1.27 2.01 -1.26 -3.17 115.64 114.33 3d1x s THR 31 Ca 0.30 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.42 3d1x s THR 31 Cb 0.00 -3.40 0.02 0.00 0.01 0.00 0.00 72.50 69.13 3d1x s THR 31 CO 0.14 0.39 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.68 3d1x s VAL 32 N 0.80 0.96 0.07 3.82 1.01 -0.27 -1.04 120.40 125.74 3d1x s VAL 32 Ca 0.07 -0.29 0.08 0.00 0.00 0.00 0.00 61.98 61.84 3d1x s VAL 32 Cb -0.13 -0.95 -0.03 0.00 0.00 0.00 0.00 36.38 35.27 3d1x s VAL 32 CO 0.02 0.34 -0.23 -0.63 0.00 0.00 0.00 175.10 174.61 3d1x s ILE 33 N 1.35 1.86 0.94 2.22 -1.09 0.31 -0.70 121.20 126.09 3d1x s ILE 33 Ca -0.02 -1.40 -0.11 0.00 -2.23 0.00 0.00 60.65 56.89 3d1x s ILE 33 Cb -0.14 -1.63 0.14 0.00 -1.58 0.00 0.00 42.46 39.25 3d1x s ILE 33 CO -0.04 0.16 1.03 -1.84 -1.23 0.00 0.00 174.94 173.02 3d1x n GLU 34 N 1.52 -0.55 -1.61 2.79 0.28 -1.25 -1.63 120.64 120.18 3d1x n GLU 34 Ca -0.18 -0.10 -0.51 0.00 -0.16 0.00 0.00 57.16 56.22 3d1x n GLU 34 Cb 0.53 -2.29 -0.06 0.00 1.43 0.00 0.00 31.44 31.06 3d1x n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 3d1x n GLU 35 N -3.91 1.40 -3.69 3.44 4.07 -1.21 -4.61 120.64 116.13 3d1x n GLU 35 Ca 0.11 0.50 -0.07 0.00 -0.06 0.00 0.00 57.16 57.65 3d1x n GLU 35 Cb 0.52 -2.18 -0.02 0.00 -0.06 0.00 0.00 31.44 29.71 3d1x n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3d1x s MET 36 N 0.71 1.31 -0.10 5.31 0.23 -1.26 -5.05 119.30 120.44 3d1x s MET 36 Ca 0.84 -0.66 -0.19 0.00 -1.03 0.00 0.00 55.69 54.64 3d1x s MET 36 Cb -0.89 0.49 -0.04 0.00 -1.53 0.00 0.00 34.83 32.85 3d1x s MET 36 CO 0.45 -0.59 0.53 0.45 -2.03 0.00 0.00 175.02 173.83 3d1x s SER 37 N -2.83 6.76 0.09 -1.18 0.15 -1.26 -5.07 113.70 110.37 3d1x s SER 37 Ca 0.09 0.91 0.05 0.00 0.70 0.00 0.00 55.95 57.70 3d1x s SER 37 Cb -0.03 -2.32 -0.03 0.00 -1.71 0.00 0.00 66.02 61.94 3d1x s SER 37 CO -0.01 -0.01 -0.12 -0.76 1.20 0.00 0.00 173.24 173.54 3d1x s LEU 38 N 0.60 2.35 0.57 3.45 1.43 -1.26 -4.90 118.68 120.92 3d1x s LEU 38 Ca 0.29 -0.72 -0.15 0.00 -1.03 0.00 0.00 54.13 52.52 3d1x s LEU 38 Cb -0.16 -0.43 -0.05 0.00 0.03 0.00 0.00 46.19 45.58 3d1x s LEU 38 CO 0.12 -0.16 1.02 -2.16 0.23 0.00 0.00 176.35 175.40 3d1x s PRO 39 N -2.30 3.61 0.34 1.29 0.04 -1.26 -4.95 135.00 131.77 3d1x s PRO 39 Ca 0.02 0.99 0.00 0.00 0.04 0.00 0.00 61.00 62.05 3d1x s PRO 39 Cb -0.06 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.39 3d1x s PRO 39 CO 0.02 -0.56 0.00 0.41 0.04 0.00 0.00 177.00 176.91 3d1x n GLY 40 N -1.67 -2.20 3.89 0.56 0.00 -1.26 -4.94 105.19 99.56 3d1x n GLY 40 Ca 0.07 -1.80 -0.29 0.00 0.00 0.00 0.00 46.02 44.00 3d1x n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3d1x s ARG 41 N -0.21 3.71 0.26 1.61 0.52 -1.26 -5.10 118.95 118.47 3d1x s ARG 41 Ca 0.00 0.34 0.10 0.00 -0.52 0.00 0.00 55.73 55.65 3d1x s ARG 41 Cb 0.00 -2.42 -0.05 0.00 0.52 0.00 0.00 34.95 32.99 3d1x s ARG 41 CO 0.00 -0.04 -0.15 1.67 0.02 0.00 0.00 175.30 176.80 3d1x s TRP 42 N -2.41 2.05 0.21 -0.53 1.48 -1.26 -4.65 118.94 113.83 3d1x s TRP 42 Ca 0.49 -0.47 0.11 0.00 -1.06 0.00 0.00 56.10 55.17 3d1x s TRP 42 Cb -0.10 -0.97 -0.05 0.00 -1.16 0.00 0.00 33.47 31.19 3d1x s TRP 42 CO 0.34 0.53 -0.21 0.15 -4.06 0.00 0.00 176.95 173.70 3d1x s LYS 43 N -3.59 1.49 0.44 3.25 1.02 -0.46 -4.91 119.74 116.97 3d1x s LYS 43 Ca 0.27 -1.56 -0.21 0.00 0.02 0.00 0.00 55.97 54.50 3d1x s LYS 43 Cb -0.02 -1.67 -0.11 0.00 -0.52 0.00 0.00 37.83 35.51 3d1x s LYS 43 CO 0.12 0.34 0.95 -1.25 -0.92 0.00 0.00 175.35 174.59 3d1x s PRO 44 N -2.94 4.21 -0.13 -1.68 0.04 -1.26 -0.75 135.00 132.48 3d1x s PRO 44 Ca 0.22 1.11 -0.19 0.00 0.04 0.00 0.00 61.00 62.18 3d1x s PRO 44 Cb -0.06 -2.18 0.05 0.00 0.04 0.00 0.00 34.50 32.35 3d1x s PRO 44 CO 0.10 -0.05 0.50 0.21 0.04 0.00 0.00 177.00 177.79 3d1x s LYS 45 N -3.24 0.68 -0.17 4.56 2.20 -1.16 -4.84 119.74 117.77 3d1x s LYS 45 Ca 0.62 0.46 -0.02 0.00 -0.36 0.00 0.00 55.97 56.67 3d1x s LYS 45 Cb -0.09 0.32 -0.01 0.00 -1.51 0.00 0.00 37.83 36.54 3d1x s LYS 45 CO 0.14 -0.13 -0.08 -1.64 -0.36 0.00 0.00 175.35 173.28 3d1x s MET 46 N -0.26 3.43 0.22 4.03 -1.94 -1.26 -1.32 119.30 122.19 3d1x s MET 46 Ca -0.04 -0.64 0.10 0.00 -1.71 0.00 0.00 55.69 53.41 3d1x s MET 46 Cb -0.03 -2.82 -0.04 0.00 2.01 0.00 0.00 34.83 33.94 3d1x s MET 46 CO 0.03 0.06 -0.15 0.96 -0.01 0.00 0.00 175.02 175.91 3d1x s ILE 47 N 0.78 2.82 0.01 2.53 -4.36 0.01 -4.95 121.20 118.05 3d1x s ILE 47 Ca -0.03 -1.99 0.04 0.00 -0.26 0.00 0.00 60.65 58.40 3d1x s ILE 47 Cb -0.15 -2.43 -0.01 0.00 1.25 0.00 0.00 42.46 41.12 3d1x s ILE 47 CO 0.01 -0.23 -0.12 -0.83 0.24 0.00 0.00 174.94 174.01 3d1x s GLY 48 N -3.10 0.64 0.00 6.27 0.00 -1.26 -0.54 107.32 109.32 3d1x s GLY 48 Ca 0.26 -0.63 0.00 0.00 0.00 0.00 0.00 44.72 44.35 3d1x s GLY 48 CO 0.14 -0.57 0.00 0.61 0.00 0.00 0.00 173.10 173.28 3d1x n GLY 49 N 2.40 4.07 3.76 0.20 0.00 -0.21 -4.99 105.19 110.42 3d1x n GLY 49 Ca -0.16 -0.72 -0.41 0.00 0.00 0.00 0.00 46.02 44.73 3d1x n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3d1x s ILE 50 N -0.47 2.46 0.00 -0.61 1.01 -1.26 -1.97 121.20 120.36 3d1x s ILE 50 Ca 0.00 0.41 0.00 0.00 0.00 0.00 0.00 60.65 61.06 3d1x s ILE 50 Cb 0.00 -3.26 0.00 0.00 0.01 0.00 0.00 42.46 39.21 3d1x s ILE 50 CO 0.00 0.08 0.00 0.61 0.00 0.00 0.00 174.94 175.63 3d1x n GLY 51 N 1.67 2.97 0.00 6.18 0.00 -1.26 -4.96 105.19 109.79 3d1x n GLY 51 Ca 0.05 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.40 3d1x n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3d1x n GLY 52 N 0.00 0.51 3.94 -0.02 0.00 -0.83 -5.11 105.19 103.68 3d1x n GLY 52 Ca 0.00 -2.11 -0.24 0.00 0.00 0.00 0.00 46.02 43.67 3d1x n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3d1x s PHE 53 N -0.63 3.49 -0.10 1.61 0.40 -1.26 -1.04 117.98 120.45 3d1x s PHE 53 Ca 0.00 0.31 -0.05 0.00 -0.60 0.00 0.00 56.93 56.59 3d1x s PHE 53 Cb 0.00 -1.85 0.04 0.00 0.51 0.00 0.00 43.02 41.72 3d1x s PHE 53 CO 0.00 0.18 0.22 1.41 0.70 0.00 0.00 175.22 177.73 3d1x s MET 54 N -4.21 0.18 0.14 0.44 -2.45 0.29 -4.98 119.30 108.72 3d1x s MET 54 Ca 0.39 0.49 -0.30 0.00 -1.25 0.00 0.00 55.69 55.02 3d1x s MET 54 Cb -0.10 -0.13 -0.07 0.00 1.25 0.00 0.00 34.83 35.79 3d1x s MET 54 CO 0.35 -0.16 1.01 0.15 1.05 0.00 0.00 175.02 177.42 3d1x s LYS 55 N 1.22 4.66 0.24 4.11 1.02 -1.26 -0.81 119.74 128.92 3d1x s LYS 55 Ca -0.09 1.55 0.01 0.00 0.02 0.00 0.00 55.97 57.47 3d1x s LYS 55 Cb -0.10 -3.34 -0.05 0.00 -0.52 0.00 0.00 37.83 33.82 3d1x s LYS 55 CO -0.08 0.17 0.08 0.14 -0.92 0.00 0.00 175.35 174.73 3d1x s VAL 56 N -0.10 0.56 -0.24 3.17 -7.23 -0.44 -4.75 120.40 111.38 3d1x s VAL 56 Ca 0.48 -2.00 -0.09 0.00 -1.81 0.00 0.00 61.98 58.56 3d1x s VAL 56 Cb -0.26 -2.52 -0.04 0.00 0.56 0.00 0.00 36.38 34.12 3d1x s VAL 56 CO 0.32 -0.11 0.12 -0.13 -0.31 0.00 0.00 175.10 174.99 3d1x s ARG 57 N -4.01 3.92 -0.30 4.82 0.52 -0.16 -2.96 118.95 120.78 3d1x s ARG 57 Ca 0.35 -0.35 -0.16 0.00 -0.52 0.00 0.00 55.73 55.05 3d1x s ARG 57 Cb 0.07 -3.44 -0.02 0.00 0.52 0.00 0.00 34.95 32.08 3d1x s ARG 57 CO 0.11 -0.01 0.42 -1.14 0.02 0.00 0.00 175.30 174.70 3d1x s GLN 58 N 1.22 3.86 -0.14 3.54 0.74 0.07 -0.71 119.66 128.23 3d1x s GLN 58 Ca 0.06 -0.04 -0.02 0.00 0.05 0.00 0.00 55.36 55.41 3d1x s GLN 58 Cb -0.14 -3.71 -0.02 0.00 1.10 0.00 0.00 33.01 30.23 3d1x s GLN 58 CO 0.05 -0.41 -0.08 0.71 -0.55 0.00 0.00 175.29 175.01 3d1x s TYR 59 N 2.17 2.93 0.15 1.67 1.51 -0.37 -1.35 117.35 124.05 3d1x s TYR 59 Ca 0.16 -0.46 0.03 0.00 -1.01 0.00 0.00 57.07 55.79 3d1x s TYR 59 Cb -0.16 -1.90 -0.04 0.00 -0.11 0.00 0.00 41.96 39.75 3d1x s TYR 59 CO 0.11 -0.12 0.26 -0.51 -1.11 0.00 0.00 175.55 174.18 3d1x s ASP 60 N 0.35 6.18 -1.25 2.29 1.01 -1.26 -1.03 116.67 122.96 3d1x s ASP 60 Ca -0.07 0.11 -0.04 0.00 0.71 0.00 0.00 52.55 53.25 3d1x s ASP 60 Cb -0.15 -1.82 0.00 0.00 1.01 0.00 0.00 42.92 41.97 3d1x s ASP 60 CO 0.04 0.05 1.07 1.67 0.21 0.00 0.00 175.17 178.21 3d1x n GLN 61 N -0.52 -7.14 -3.50 8.23 7.27 -1.10 -4.91 117.38 115.71 3d1x n GLN 61 Ca -0.07 0.82 -0.37 0.00 0.07 0.00 0.00 57.00 57.45 3d1x n GLN 61 Cb 0.54 -5.80 -0.07 0.00 2.41 0.00 0.00 30.24 27.32 3d1x n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3d1x s ILE 62 N -3.33 5.25 0.00 1.69 -1.09 -0.13 -4.70 121.20 118.89 3d1x s ILE 62 Ca 0.28 0.67 -0.30 0.00 -2.23 0.00 0.00 60.65 59.07 3d1x s ILE 62 Cb -0.13 -3.68 -0.04 0.00 -1.58 0.00 0.00 42.46 37.04 3d1x s ILE 62 CO 0.71 0.41 1.14 -0.63 -1.23 0.00 0.00 174.94 175.34 3d1x s ILE 63 N 0.23 4.34 -0.11 2.92 1.01 -1.26 -1.34 121.20 126.98 3d1x s ILE 63 Ca 0.20 1.67 -0.07 0.00 0.00 0.00 0.00 60.65 62.44 3d1x s ILE 63 Cb -0.14 -4.07 0.04 0.00 0.01 0.00 0.00 42.46 38.30 3d1x s ILE 63 CO 0.07 0.09 0.28 -0.51 0.00 0.00 0.00 174.94 174.86 3d1x s ILE 64 N 1.43 -0.02 -0.18 2.92 2.07 -0.32 -4.45 121.20 122.64 3d1x s ILE 64 Ca 0.56 0.08 -0.09 0.00 -1.41 0.00 0.00 60.65 59.79 3d1x s ILE 64 Cb -0.25 -0.41 -0.05 0.00 0.13 0.00 0.00 42.46 41.88 3d1x s ILE 64 CO 0.26 0.03 0.10 -0.70 -1.91 0.00 0.00 174.94 172.73 3d1x s GLU 65 N 0.85 4.02 -0.26 3.50 2.12 -0.25 -0.87 118.70 127.81 3d1x s GLU 65 Ca -0.06 -0.26 0.02 0.00 0.36 0.00 0.00 54.97 55.03 3d1x s GLU 65 Cb -0.07 -3.31 0.07 0.00 0.26 0.00 0.00 34.13 31.08 3d1x s GLU 65 CO -0.06 0.34 -0.06 0.42 -0.54 0.00 0.00 175.26 175.36 3d1x s ILE 66 N 0.22 1.88 -1.58 -3.70 1.01 0.52 -0.69 121.20 118.85 3d1x s ILE 66 Ca 0.07 -1.54 -0.15 0.00 0.00 0.00 0.00 60.65 59.03 3d1x s ILE 66 Cb -0.12 -2.11 0.11 0.00 0.01 0.00 0.00 42.46 40.36 3d1x s ILE 66 CO -0.01 -0.14 0.90 0.00 0.00 0.00 0.00 174.94 175.69 3d1x n ALA 67 N 4.52 -1.25 -0.43 9.38 0.00 -0.12 -0.85 120.51 131.75 3d1x n ALA 67 Ca -0.11 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.46 3d1x n ALA 67 Cb 0.43 -4.11 0.00 0.00 0.00 0.00 0.00 19.45 15.77 3d1x n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3d1x n GLY 68 N -1.56 1.20 3.65 0.00 0.00 -1.26 -5.03 105.19 102.19 3d1x n GLY 68 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 3d1x n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3d1x s HIS 69 N -3.08 3.28 0.01 1.61 4.02 -0.03 -5.09 115.29 116.00 3d1x s HIS 69 Ca 0.00 0.12 -0.23 0.00 1.02 0.00 0.00 55.06 55.97 3d1x s HIS 69 Cb 0.00 -2.07 -0.05 0.00 -1.02 0.00 0.00 32.58 29.44 3d1x s HIS 69 CO 0.00 0.20 0.69 0.21 1.02 0.00 0.00 174.74 176.87 3d1x s LYS 70 N 0.26 4.42 0.12 1.40 2.36 -1.26 -0.36 119.74 126.68 3d1x s LYS 70 Ca 0.04 0.92 0.05 0.00 -2.55 0.00 0.00 55.97 54.43 3d1x s LYS 70 Cb -0.12 -3.37 -0.04 0.00 -1.05 0.00 0.00 37.83 33.25 3d1x s LYS 70 CO 0.00 0.29 -0.12 0.00 1.55 0.00 0.00 175.35 177.07 3d1x s ALA 71 N 0.00 1.34 -0.16 3.13 0.00 -0.05 -4.81 121.76 121.21 3d1x s ALA 71 Ca 0.36 -1.30 -0.05 0.00 0.00 0.00 0.00 51.96 50.97 3d1x s ALA 71 Cb -0.19 -0.01 0.06 0.00 0.00 0.00 0.00 23.12 22.98 3d1x s ALA 71 CO 0.20 0.00 0.10 0.42 0.00 0.00 0.00 175.76 176.48 3d1x s ILE 72 N -2.54 -0.12 0.00 0.00 1.01 -1.26 -1.18 121.20 117.12 3d1x s ILE 72 Ca 0.09 -0.11 0.00 0.00 0.00 0.00 0.00 60.65 60.64 3d1x s ILE 72 Cb -0.02 -0.55 0.00 0.00 0.01 0.00 0.00 42.46 41.90 3d1x s ILE 72 CO 0.01 -0.23 0.00 0.61 0.00 0.00 0.00 174.94 175.33 3d1x n GLY 73 N 5.29 1.29 3.73 6.18 0.00 -0.45 -4.76 105.19 116.45 3d1x n GLY 73 Ca -0.07 -0.73 -0.41 0.00 0.00 0.00 0.00 46.02 44.82 3d1x n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3d1x s THR 74 N -2.34 4.77 -0.09 2.61 2.01 -1.26 -0.96 115.64 120.38 3d1x s THR 74 Ca 0.00 1.83 0.02 0.00 0.31 0.00 0.00 61.69 63.85 3d1x s THR 74 Cb 0.00 -4.21 0.01 0.00 0.01 0.00 0.00 72.50 68.31 3d1x s THR 74 CO 0.00 0.27 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.36 3d1x s VAL 75 N 0.41 1.47 -0.09 3.82 1.01 -0.20 -4.54 120.40 122.28 3d1x s VAL 75 Ca 0.44 -0.65 -0.14 0.00 0.00 0.00 0.00 61.98 61.63 3d1x s VAL 75 Cb -0.21 -1.32 -0.05 0.00 0.00 0.00 0.00 36.38 34.80 3d1x s VAL 75 CO 0.25 0.43 0.36 -0.76 0.00 0.00 0.00 175.10 175.38 3d1x s LEU 76 N 0.76 4.35 -0.12 3.92 1.43 -0.21 -1.24 118.68 127.57 3d1x s LEU 76 Ca -0.12 0.73 0.02 0.00 -1.03 0.00 0.00 54.13 53.74 3d1x s LEU 76 Cb -0.16 -2.49 -0.00 0.00 0.03 0.00 0.00 46.19 43.57 3d1x s LEU 76 CO 0.02 0.19 -0.20 -0.69 0.23 0.00 0.00 176.35 175.90 3d1x s VAL 77 N -0.19 2.41 -0.04 -1.59 1.01 0.11 -0.53 120.40 121.58 3d1x s VAL 77 Ca 0.21 -0.89 -0.20 0.00 0.00 0.00 0.00 61.98 61.10 3d1x s VAL 77 Cb -0.15 -1.96 0.07 0.00 0.00 0.00 0.00 36.38 34.34 3d1x s VAL 77 CO 0.09 0.55 0.90 0.61 0.00 0.00 0.00 175.10 177.24 3d1x n GLY 78 N 3.59 0.28 2.28 4.51 0.00 -0.65 -0.98 105.19 114.21 3d1x n GLY 78 Ca -0.19 -0.97 -0.35 0.00 0.00 0.00 0.00 46.02 44.52 3d1x n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3d1x n PRO 79 N -0.65 3.43 -2.71 1.61 -0.04 -1.26 -3.30 135.00 132.07 3d1x n PRO 79 Ca 0.04 -2.01 -0.38 0.00 -0.04 0.00 0.00 63.50 61.10 3d1x n PRO 79 Cb 0.40 -2.68 -0.06 0.00 -0.04 0.00 0.00 33.50 31.12 3d1x n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3d1x s THR 80 N 2.04 4.02 0.04 0.52 -1.32 -1.26 -4.96 115.64 114.73 3d1x s THR 80 Ca 0.69 1.84 0.30 0.00 -1.21 0.00 0.00 61.69 63.31 3d1x s THR 80 Cb 0.20 -4.09 0.35 0.00 -1.51 0.00 0.00 72.50 67.45 3d1x s THR 80 CO -0.05 0.29 1.90 1.55 -2.21 0.00 0.00 174.62 176.10 3d1x h PRO 81 N 3.56 0.00 -3.46 7.08 0.13 -1.98 -3.44 132.00 133.89 3d1x h PRO 81 Ca -0.46 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.46 3d1x h PRO 81 Cb 1.20 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.06 3d1x h PRO 81 CO 0.66 0.05 -0.59 0.08 -0.23 0.00 0.00 178.00 177.97 3d1x s VAL 82 N -3.61 -0.00 0.03 1.56 1.01 -1.26 -5.11 120.40 113.02 3d1x s VAL 82 Ca 0.02 0.01 -0.30 0.00 0.00 0.00 0.00 61.98 61.71 3d1x s VAL 82 Cb 0.09 -0.16 -0.05 0.00 0.00 0.00 0.00 36.38 36.26 3d1x s VAL 82 CO 0.58 0.00 1.18 0.20 0.00 0.00 0.00 175.10 177.07 3d1x s ASN 83 N 0.13 7.10 -0.11 3.32 0.01 -1.26 -4.83 114.94 119.29 3d1x s ASN 83 Ca -0.01 1.94 0.03 0.00 -0.71 0.00 0.00 52.86 54.11 3d1x s ASN 83 Cb -0.01 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.08 3d1x s ASN 83 CO -0.00 -0.48 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.26 3d1x s ILE 84 N 1.35 1.92 -0.41 0.60 -1.09 0.13 -0.52 121.20 123.18 3d1x s ILE 84 Ca 0.57 -0.92 -0.15 0.00 -2.23 0.00 0.00 60.65 57.93 3d1x s ILE 84 Cb -0.28 -1.69 0.02 0.00 -1.58 0.00 0.00 42.46 38.94 3d1x s ILE 84 CO 0.27 0.53 0.29 -0.63 -1.23 0.00 0.00 174.94 174.17 3d1x s ILE 85 N 0.62 5.24 0.31 2.92 -1.09 0.34 -1.11 121.20 128.42 3d1x s ILE 85 Ca -0.13 -0.65 0.03 0.00 -2.23 0.00 0.00 60.65 57.67 3d1x s ILE 85 Cb -0.17 -3.91 0.06 0.00 -1.58 0.00 0.00 42.46 36.86 3d1x s ILE 85 CO 0.03 -0.30 0.42 0.61 -1.23 0.00 0.00 174.94 174.48 3d1x n GLY 86 N 5.15 1.40 0.24 6.18 0.00 -1.19 -0.96 105.19 116.01 3d1x n GLY 86 Ca -0.11 -2.10 0.08 0.00 0.00 0.00 0.00 46.02 43.89 3d1x n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3d1x h ARG 87 N 0.00 0.00 -0.71 1.61 3.08 -0.89 -0.66 114.38 116.81 3d1x h ARG 87 Ca -0.14 0.00 0.07 0.00 0.07 0.00 0.00 59.98 59.98 3d1x h ARG 87 Cb 0.59 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.59 3d1x h ARG 87 CO 0.18 0.15 0.47 -2.95 -1.07 0.00 0.00 179.97 176.74 3d1x h ASN 88 N 0.00 0.61 0.03 7.04 -1.07 -1.78 -1.61 115.58 118.79 3d1x h ASN 88 Ca -0.00 0.01 -0.30 0.00 0.07 0.00 0.00 56.30 56.08 3d1x h ASN 88 Cb 0.29 -0.12 -0.06 0.00 -2.07 0.00 0.00 38.32 36.36 3d1x h ASN 88 CO 0.02 0.38 -2.28 0.18 0.07 0.00 0.00 177.43 175.80 3d1x n LEU 89 N -4.48 0.04 -0.21 6.14 4.77 -0.71 -4.10 117.00 118.45 3d1x n LEU 89 Ca 0.11 0.02 0.03 0.00 -0.03 0.00 0.00 56.01 56.14 3d1x n LEU 89 Cb 0.27 0.39 0.29 0.00 -2.33 0.00 0.00 43.42 42.04 3d1x n LEU 89 CO 0.33 0.40 1.23 -0.07 -1.33 0.00 0.00 177.39 177.95 3d1x h LEU 90 N 0.00 0.78 -1.13 2.23 3.38 -0.91 -1.09 115.31 118.57 3d1x h LEU 90 Ca -0.43 -0.01 -0.07 0.00 0.09 0.00 0.00 57.88 57.46 3d1x h LEU 90 Cb 2.00 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 42.56 3d1x h LEU 90 CO 0.03 0.53 -0.19 0.71 0.09 0.00 0.00 178.44 179.61 3d1x h THR 91 N 0.91 1.23 0.00 0.22 1.35 -1.48 -1.72 112.91 113.43 3d1x h THR 91 Ca 0.30 -1.07 -0.07 0.00 -0.55 0.00 0.00 66.41 65.03 3d1x h THR 91 Cb 0.08 1.28 -0.01 0.00 -1.73 0.00 0.00 68.15 67.77 3d1x h THR 91 CO -0.09 0.34 -0.31 1.56 -0.25 0.00 0.00 175.52 176.76 3d1x h GLN 92 N 0.34 0.00 -0.19 4.72 4.20 -1.36 -2.48 115.11 120.35 3d1x h GLN 92 Ca 0.06 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.77 3d1x h GLN 92 Cb 0.54 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.32 3d1x h GLN 92 CO 0.04 0.31 0.00 0.44 -0.67 0.00 0.00 178.83 178.95 3d1x n ILE 93 N -3.89 0.23 -1.37 2.54 -5.35 -0.99 -4.91 119.36 105.61 3d1x n ILE 93 Ca -0.02 -0.48 -0.00 0.00 -0.27 0.00 0.00 62.75 61.98 3d1x n ILE 93 Cb 0.39 0.79 -0.00 0.00 -1.74 0.00 0.00 39.64 39.07 3d1x n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3d1x n GLY 94 N 1.29 0.38 3.76 3.28 0.00 -0.94 -5.02 105.19 107.95 3d1x n GLY 94 Ca 0.17 -1.02 -0.40 0.00 0.00 0.00 0.00 46.02 44.78 3d1x n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3d1x s ALA 95 N -2.00 3.33 0.11 4.61 0.00 -0.68 -5.03 121.76 122.10 3d1x s ALA 95 Ca 0.00 0.70 0.03 0.00 0.00 0.00 0.00 51.96 52.70 3d1x s ALA 95 Cb 0.00 -3.25 -0.04 0.00 0.00 0.00 0.00 23.12 19.83 3d1x s ALA 95 CO 0.00 0.06 -0.09 0.95 0.00 0.00 0.00 175.76 176.68 3d1x s THR 96 N -1.25 0.93 -0.07 0.00 -4.23 -1.26 -4.74 115.64 105.03 3d1x s THR 96 Ca 0.44 -1.86 -0.11 0.00 -1.18 0.00 0.00 61.69 58.98 3d1x s THR 96 Cb -0.27 -1.61 -0.05 0.00 1.34 0.00 0.00 72.50 71.91 3d1x s THR 96 CO 0.34 -0.72 0.28 -0.76 -0.54 0.00 0.00 174.62 173.22 3d1x s LEU 97 N -2.86 4.42 -0.00 4.79 1.43 -1.26 -5.09 118.68 120.11 3d1x s LEU 97 Ca 0.11 0.71 0.01 0.00 -1.03 0.00 0.00 54.13 53.92 3d1x s LEU 97 Cb 0.01 -2.34 -0.00 0.00 0.03 0.00 0.00 46.19 43.89 3d1x s LEU 97 CO -0.01 0.34 -0.02 0.20 0.23 0.00 0.00 176.35 177.09 3d1x s ASN 98 N -0.92 0.28 0.00 2.29 0.01 -1.26 -5.29 114.94 110.05 3d1x s ASN 98 Ca 0.19 -0.04 0.00 0.00 -0.71 0.00 0.00 52.86 52.30 3d1x s ASN 98 Cb -0.14 -0.04 0.00 0.00 0.41 0.00 0.00 41.25 41.48 3d1x s ASN 98 CO 0.08 0.02 0.00 2.22 -1.51 0.00 0.00 177.10 177.92