#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 3.38 -0.19 -0.52 0.74 -1.26 -5.11 119.66 116.70 3d1x s GLN 2 Ca 0.00 -0.66 -0.01 0.00 0.05 0.00 0.00 55.36 54.74 3d1x s GLN 2 Cb 0.00 -2.78 0.01 0.00 1.10 0.00 0.00 33.01 31.34 3d1x s GLN 2 CO 0.00 0.05 -0.14 0.42 -0.55 0.00 0.00 175.29 175.07 3d1x s ILE 3 N 0.79 2.59 0.82 -2.34 1.01 -1.26 -5.11 121.20 117.70 3d1x s ILE 3 Ca -0.04 -0.76 -0.12 0.00 0.00 0.00 0.00 60.65 59.73 3d1x s ILE 3 Cb -0.15 -2.13 0.08 0.00 0.01 0.00 0.00 42.46 40.28 3d1x s ILE 3 CO 0.01 0.49 1.17 0.42 0.00 0.00 0.00 174.94 177.03 3d1x s THR 4 N 1.32 2.12 -0.13 2.92 -4.23 -1.26 -5.01 115.64 111.37 3d1x s THR 4 Ca 0.04 0.04 0.18 0.00 -1.18 0.00 0.00 61.69 60.77 3d1x s THR 4 Cb -0.14 -2.99 0.28 0.00 1.34 0.00 0.00 72.50 70.99 3d1x s THR 4 CO -0.08 -0.05 1.15 0.18 -0.54 0.00 0.00 174.62 175.28 3d1x n LEU 5 N -3.37 2.39 -0.09 4.79 4.77 -1.26 -4.59 117.00 119.64 3d1x n LEU 5 Ca 0.08 -3.03 0.02 0.00 -0.03 0.00 0.00 56.01 53.05 3d1x n LEU 5 Cb 0.60 -0.41 0.34 0.00 -2.33 0.00 0.00 43.42 41.62 3d1x n LEU 5 CO 0.57 0.70 1.17 -0.50 -1.33 0.00 0.00 177.39 177.99 3d1x h TRP 6 N 0.07 0.69 -2.07 -1.77 4.06 -2.06 -3.44 115.95 111.44 3d1x h TRP 6 Ca 0.00 0.01 -0.59 0.00 2.06 0.00 0.00 58.89 60.37 3d1x h TRP 6 Cb 0.99 -0.23 -0.13 0.00 -1.00 0.00 0.00 29.16 28.78 3d1x h TRP 6 CO 0.02 0.46 -0.65 0.15 -3.56 0.00 0.00 178.44 174.86 3d1x s LYS 7 N -5.57 1.80 0.24 0.49 3.01 -1.26 -5.11 119.74 113.34 3d1x s LYS 7 Ca -0.09 -1.96 -0.31 0.00 -1.01 0.00 0.00 55.97 52.60 3d1x s LYS 7 Cb 0.17 -1.51 -0.13 0.00 -1.01 0.00 0.00 37.83 35.36 3d1x s LYS 7 CO 0.76 0.04 1.52 0.54 0.51 0.00 0.00 175.35 178.71 3d1x n ARG 8 N -0.80 2.34 -2.66 1.68 1.74 -1.26 -4.86 116.66 112.84 3d1x n ARG 8 Ca -0.05 0.84 -0.43 0.00 -0.77 0.00 0.00 57.85 57.44 3d1x n ARG 8 Cb 0.65 -2.57 -0.00 0.00 -1.02 0.00 0.00 32.46 29.52 3d1x n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 3d1x s PRO 9 N -0.13 3.98 -0.07 5.56 0.04 -1.26 -4.95 135.00 138.17 3d1x s PRO 9 Ca 0.69 -2.06 -0.13 0.00 0.04 0.00 0.00 61.00 59.54 3d1x s PRO 9 Cb -0.59 -5.42 -0.05 0.00 0.04 0.00 0.00 34.50 28.49 3d1x s PRO 9 CO 0.46 -2.14 0.33 -0.51 0.04 0.00 0.00 177.00 175.18 3d1x s LEU 10 N 3.70 4.40 0.16 -3.56 1.43 -1.26 -0.95 118.68 122.60 3d1x s LEU 10 Ca 0.51 0.75 0.01 0.00 -1.03 0.00 0.00 54.13 54.37 3d1x s LEU 10 Cb 0.02 -2.44 -0.04 0.00 0.03 0.00 0.00 46.19 43.76 3d1x s LEU 10 CO 0.05 0.27 0.02 0.68 0.23 0.00 0.00 176.35 177.60 3d1x s VAL 11 N -0.63 0.49 0.04 -1.59 -7.23 0.24 -4.94 120.40 106.78 3d1x s VAL 11 Ca 0.20 -1.95 -0.22 0.00 -1.81 0.00 0.00 61.98 58.20 3d1x s VAL 11 Cb -0.15 -2.09 -0.06 0.00 0.56 0.00 0.00 36.38 34.64 3d1x s VAL 11 CO 0.09 -0.48 0.67 -0.89 -0.31 0.00 0.00 175.10 174.19 3d1x s THR 12 N -3.78 4.76 0.23 5.32 2.01 -1.26 -0.76 115.64 122.16 3d1x s THR 12 Ca 0.24 1.43 0.10 0.00 0.31 0.00 0.00 61.69 63.76 3d1x s THR 12 Cb 0.07 -4.01 -0.05 0.00 0.01 0.00 0.00 72.50 68.51 3d1x s THR 12 CO 0.03 0.43 -0.18 0.27 -0.69 0.00 0.00 174.62 174.48 3d1x s ILE 13 N -0.36 2.12 -0.13 1.82 -4.36 0.15 -1.25 121.20 119.17 3d1x s ILE 13 Ca 0.34 -2.23 0.02 0.00 -0.26 0.00 0.00 60.65 58.51 3d1x s ILE 13 Cb -0.20 -2.13 0.01 0.00 1.25 0.00 0.00 42.46 41.40 3d1x s ILE 13 CO 0.20 -0.43 -0.18 -0.75 0.24 0.00 0.00 174.94 174.03 3d1x s LYS 14 N -3.37 2.58 -0.08 0.37 2.20 -0.11 -1.26 119.74 120.07 3d1x s LYS 14 Ca 0.24 -0.69 -0.05 0.00 -0.36 0.00 0.00 55.97 55.12 3d1x s LYS 14 Cb -0.04 -2.18 0.04 0.00 -1.51 0.00 0.00 37.83 34.14 3d1x s LYS 14 CO 0.10 -0.09 0.20 -1.50 -0.36 0.00 0.00 175.35 173.71 3d1x s ILE 15 N 1.04 -0.03 -1.67 5.43 2.07 -0.25 -1.51 121.20 126.29 3d1x s ILE 15 Ca -0.04 0.12 0.00 0.00 -1.41 0.00 0.00 60.65 59.32 3d1x s ILE 15 Cb -0.15 -0.31 0.00 0.00 0.13 0.00 0.00 42.46 42.14 3d1x s ILE 15 CO -0.04 0.05 0.00 0.61 -1.91 0.00 0.00 174.94 173.65 3d1x n GLY 16 N 3.89 -0.41 2.81 1.50 0.00 -1.26 -0.94 105.19 110.79 3d1x n GLY 16 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.95 0.93 3.47 -0.02 0.00 -1.26 -5.02 105.19 102.34 3d1x n GLY 17 Ca -0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.02 2.68 0.01 1.61 -0.21 -0.11 -5.12 119.66 118.49 3d1x s GLN 18 Ca 0.00 -0.67 -0.20 0.00 0.02 0.00 0.00 55.36 54.50 3d1x s GLN 18 Cb 0.00 -2.45 -0.06 0.00 1.00 0.00 0.00 33.01 31.51 3d1x s GLN 18 CO 0.00 0.56 0.58 -0.51 -2.12 0.00 0.00 175.29 173.81 3d1x s LEU 19 N -0.56 4.43 0.08 2.90 1.43 -1.26 -1.09 118.68 124.61 3d1x s LEU 19 Ca 0.08 1.16 -0.02 0.00 -1.03 0.00 0.00 54.13 54.32 3d1x s LEU 19 Cb -0.11 -2.90 -0.03 0.00 0.03 0.00 0.00 46.19 43.17 3d1x s LEU 19 CO 0.01 0.13 0.03 -0.54 0.23 0.00 0.00 176.35 176.22 3d1x s LYS 20 N -0.34 0.73 -0.04 1.70 1.02 -0.39 -4.99 119.74 117.43 3d1x s LYS 20 Ca 0.30 -1.22 -0.11 0.00 0.02 0.00 0.00 55.97 54.96 3d1x s LYS 20 Cb -0.18 0.24 -0.05 0.00 -0.52 0.00 0.00 37.83 37.32 3d1x s LYS 20 CO 0.17 -0.17 0.31 -1.21 -0.92 0.00 0.00 175.35 173.53 3d1x s GLU 21 N -3.94 3.73 0.03 1.68 0.41 -1.26 -0.68 118.70 118.67 3d1x s GLU 21 Ca 0.10 0.19 -0.09 0.00 -0.41 0.00 0.00 54.97 54.77 3d1x s GLU 21 Cb 0.07 -3.19 0.00 0.00 -1.78 0.00 0.00 34.13 29.23 3d1x s GLU 21 CO -0.07 0.72 0.17 0.00 -0.49 0.00 0.00 175.26 175.58 3d1x s ALA 22 N -1.09 -0.33 -0.17 5.21 0.00 0.06 -4.40 121.76 121.05 3d1x s ALA 22 Ca 0.21 -0.27 -0.18 0.00 0.00 0.00 0.00 51.96 51.73 3d1x s ALA 22 Cb -0.15 0.23 -0.04 0.00 0.00 0.00 0.00 23.12 23.16 3d1x s ALA 22 CO 0.10 -0.32 0.47 -1.17 0.00 0.00 0.00 175.76 174.84 3d1x s LEU 23 N -1.91 4.20 -0.37 0.00 2.96 0.43 -0.60 118.68 123.40 3d1x s LEU 23 Ca -0.07 0.69 -0.29 0.00 -0.22 0.00 0.00 54.13 54.23 3d1x s LEU 23 Cb -0.03 -2.65 0.01 0.00 0.50 0.00 0.00 46.19 44.03 3d1x s LEU 23 CO -0.02 -0.07 1.22 -0.76 -1.32 0.00 0.00 176.35 175.39 3d1x s LEU 24 N 1.10 3.78 -0.36 -0.68 1.43 -0.12 -0.53 118.68 123.30 3d1x s LEU 24 Ca 0.23 0.91 0.01 0.00 -1.03 0.00 0.00 54.13 54.26 3d1x s LEU 24 Cb -0.15 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.64 3d1x s LEU 24 CO 0.09 -1.13 0.14 -0.62 0.23 0.00 0.00 176.35 175.06 3d1x s ASP 25 N 2.60 3.98 0.54 2.29 -1.08 -0.25 -4.77 116.67 119.99 3d1x s ASP 25 Ca 0.52 -2.05 0.32 0.00 -0.52 0.00 0.00 52.55 50.82 3d1x s ASP 25 Cb -0.13 -1.01 1.44 0.00 -1.46 0.00 0.00 42.92 41.77 3d1x s ASP 25 CO 0.25 -0.36 2.02 0.71 0.52 0.00 0.00 175.17 178.31 3d1x h THR 26 N 6.06 0.19 -0.23 1.71 1.35 -1.93 -2.42 112.91 117.63 3d1x h THR 26 Ca -0.08 -0.56 0.00 0.00 -0.55 0.00 0.00 66.41 65.22 3d1x h THR 26 Cb 0.98 1.46 0.00 0.00 -1.73 0.00 0.00 68.15 68.87 3d1x h THR 26 CO 0.48 0.06 0.00 0.61 -0.25 0.00 0.00 175.52 176.42 3d1x n GLY 27 N -0.20 0.17 3.38 5.82 0.00 -1.26 -4.81 105.19 108.29 3d1x n GLY 27 Ca -0.00 -0.30 -0.34 0.00 0.00 0.00 0.00 46.02 45.38 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 -1.70 2.75 0.26 4.61 0.00 -0.91 -4.99 121.76 121.78 3d1x s ALA 28 Ca 0.21 -0.95 -0.03 0.00 0.00 0.00 0.00 51.96 51.19 3d1x s ALA 28 Cb 0.11 -1.42 0.32 0.00 0.00 0.00 0.00 23.12 22.13 3d1x s ALA 28 CO 0.16 0.05 1.77 -0.44 0.00 0.00 0.00 175.76 177.30 3d1x h ASP 29 N 7.11 0.81 -2.15 0.00 3.32 -1.87 0.44 116.42 124.07 3d1x h ASP 29 Ca -0.32 -0.18 -0.60 0.00 0.02 0.00 0.00 57.03 55.96 3d1x h ASP 29 Cb 1.19 -0.21 -0.13 0.00 0.22 0.00 0.00 39.33 40.40 3d1x h ASP 29 CO 0.59 0.84 -0.71 -1.81 -1.72 0.00 0.00 179.24 176.42 3d1x s ASP 30 N -6.60 3.89 -0.23 6.45 1.01 -1.26 -2.99 116.67 116.94 3d1x s ASP 30 Ca -0.10 -0.95 -0.13 0.00 0.71 0.00 0.00 52.55 52.08 3d1x s ASP 30 Cb 0.15 -0.46 -0.05 0.00 1.01 0.00 0.00 42.92 43.58 3d1x s ASP 30 CO 0.81 -0.02 0.26 -0.89 0.21 0.00 0.00 175.17 175.54 3d1x s THR 31 N -2.48 5.29 -0.11 -1.27 2.01 -1.26 -3.07 115.64 114.75 3d1x s THR 31 Ca 0.31 0.39 -0.00 0.00 0.31 0.00 0.00 61.69 62.70 3d1x s THR 31 Cb -0.04 -3.59 0.02 0.00 0.01 0.00 0.00 72.50 68.90 3d1x s THR 31 CO 0.17 0.29 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.62 3d1x s VAL 32 N 1.25 1.03 0.03 3.82 1.01 -0.49 -1.08 120.40 125.97 3d1x s VAL 32 Ca 0.12 -0.30 0.07 0.00 0.00 0.00 0.00 61.98 61.87 3d1x s VAL 32 Cb -0.14 -1.04 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 3d1x s VAL 32 CO 0.06 0.37 -0.20 -0.63 0.00 0.00 0.00 175.10 174.70 3d1x s ILE 33 N 1.62 2.62 0.98 2.22 -1.09 0.64 -0.69 121.20 127.51 3d1x s ILE 33 Ca 0.03 -1.19 -0.11 0.00 -2.23 0.00 0.00 60.65 57.15 3d1x s ILE 33 Cb -0.13 -2.07 0.15 0.00 -1.58 0.00 0.00 42.46 38.83 3d1x s ILE 33 CO -0.07 0.38 0.94 -1.84 -1.23 0.00 0.00 174.94 173.12 3d1x n GLU 34 N 1.72 -0.80 -1.66 2.79 0.28 -1.25 -1.43 120.64 120.29 3d1x n GLU 34 Ca -0.16 -0.18 -0.47 0.00 -0.16 0.00 0.00 57.16 56.19 3d1x n GLU 34 Cb 0.52 -2.22 -0.04 0.00 1.43 0.00 0.00 31.44 31.13 3d1x n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3d1x n GLU 35 N -3.80 2.01 -3.55 3.44 -0.58 -1.15 -4.58 120.64 112.43 3d1x n GLU 35 Ca 0.09 0.73 -0.09 0.00 -0.42 0.00 0.00 57.16 57.47 3d1x n GLU 35 Cb 0.53 -2.48 -0.02 0.00 -0.57 0.00 0.00 31.44 28.90 3d1x n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3d1x s MET 36 N 1.02 1.10 0.15 3.49 0.23 -1.26 -5.04 119.30 118.98 3d1x s MET 36 Ca 0.80 -0.46 -0.20 0.00 -1.03 0.00 0.00 55.69 54.80 3d1x s MET 36 Cb -0.72 0.47 -0.07 0.00 -1.53 0.00 0.00 34.83 32.97 3d1x s MET 36 CO 0.40 -0.49 0.66 0.45 -2.03 0.00 0.00 175.02 174.01 3d1x s SER 37 N -2.67 7.11 0.09 -1.18 0.15 -1.26 -5.04 113.70 110.90 3d1x s SER 37 Ca 0.05 1.38 0.05 0.00 0.70 0.00 0.00 55.95 58.13 3d1x s SER 37 Cb -0.01 -2.40 -0.03 0.00 -1.71 0.00 0.00 66.02 61.86 3d1x s SER 37 CO -0.07 0.17 -0.13 -0.76 1.20 0.00 0.00 173.24 173.64 3d1x s LEU 38 N -1.48 2.34 0.65 3.45 1.43 -1.26 -4.92 118.68 118.89 3d1x s LEU 38 Ca 0.36 -0.71 -0.12 0.00 -1.03 0.00 0.00 54.13 52.63 3d1x s LEU 38 Cb -0.19 -0.49 -0.01 0.00 0.03 0.00 0.00 46.19 45.53 3d1x s LEU 38 CO 0.21 -0.13 1.05 -2.84 0.23 0.00 0.00 176.35 174.88 3d1x s PRO 39 N -2.20 3.14 0.40 1.29 0.02 -1.26 -4.93 135.00 131.46 3d1x s PRO 39 Ca 0.03 1.00 0.00 0.00 0.02 0.00 0.00 61.00 62.04 3d1x s PRO 39 Cb -0.07 -2.02 0.00 0.00 0.02 0.00 0.00 34.50 32.43 3d1x s PRO 39 CO 0.02 -0.94 0.00 0.41 -0.33 0.00 0.00 177.00 176.16 3d1x n GLY 40 N -1.79 -1.98 3.88 0.52 0.00 -1.26 -4.97 105.19 99.59 3d1x n GLY 40 Ca 0.08 -1.80 -0.30 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 -0.07 3.67 0.13 1.61 0.52 -1.26 -5.08 118.95 118.45 3d1x s ARG 41 Ca 0.00 0.55 -0.06 0.00 -0.52 0.00 0.00 55.73 55.69 3d1x s ARG 41 Cb 0.00 -2.24 -0.02 0.00 0.52 0.00 0.00 34.95 33.21 3d1x s ARG 41 CO 0.00 -0.30 0.18 1.67 0.02 0.00 0.00 175.30 176.87 3d1x s TRP 42 N -2.80 0.45 0.03 -0.53 1.48 -1.26 -4.41 118.94 111.89 3d1x s TRP 42 Ca 0.52 -0.85 -0.00 0.00 -1.06 0.00 0.00 56.10 54.71 3d1x s TRP 42 Cb -0.10 -0.18 -0.02 0.00 -1.16 0.00 0.00 33.47 32.00 3d1x s TRP 42 CO 0.43 -0.60 -0.03 -1.59 -4.06 0.00 0.00 176.95 171.10 3d1x s LYS 43 N -3.95 0.38 0.56 3.25 -2.85 -0.76 -4.92 119.74 111.43 3d1x s LYS 43 Ca 0.15 -0.74 -0.18 0.00 -1.00 0.00 0.00 55.97 54.20 3d1x s LYS 43 Cb 0.05 0.13 -0.05 0.00 -2.06 0.00 0.00 37.83 35.90 3d1x s LYS 43 CO -0.03 -0.06 1.07 -1.25 0.10 0.00 0.00 175.35 175.17 3d1x s PRO 44 N -1.98 3.42 0.01 1.78 0.04 -1.26 -0.31 135.00 136.68 3d1x s PRO 44 Ca -0.11 1.35 -0.15 0.00 0.04 0.00 0.00 61.00 62.13 3d1x s PRO 44 Cb -0.06 -2.04 0.02 0.00 0.04 0.00 0.00 34.50 32.47 3d1x s PRO 44 CO -0.03 -0.75 0.33 0.21 0.04 0.00 0.00 177.00 176.80 3d1x s LYS 45 N -3.67 0.74 -0.14 4.56 2.20 -0.49 -4.84 119.74 118.11 3d1x s LYS 45 Ca 0.67 -0.28 0.00 0.00 -0.36 0.00 0.00 55.97 56.00 3d1x s LYS 45 Cb -0.18 0.33 -0.01 0.00 -1.51 0.00 0.00 37.83 36.46 3d1x s LYS 45 CO 0.30 -0.22 -0.14 -1.64 -0.36 0.00 0.00 175.35 173.29 3d1x s MET 46 N -1.76 3.31 0.04 4.03 -1.94 -1.26 -0.78 119.30 120.94 3d1x s MET 46 Ca -0.10 -0.71 0.08 0.00 -1.71 0.00 0.00 55.69 53.25 3d1x s MET 46 Cb -0.03 -2.63 -0.03 0.00 2.01 0.00 0.00 34.83 34.15 3d1x s MET 46 CO 0.02 0.13 -0.24 0.96 -0.01 0.00 0.00 175.02 175.88 3d1x s ILE 47 N 0.54 1.96 0.17 2.53 -4.36 -0.45 -4.95 121.20 116.64 3d1x s ILE 47 Ca -0.09 -1.29 0.05 0.00 -0.26 0.00 0.00 60.65 59.06 3d1x s ILE 47 Cb -0.16 -1.67 -0.04 0.00 1.25 0.00 0.00 42.46 41.84 3d1x s ILE 47 CO 0.04 0.33 0.18 -0.83 0.24 0.00 0.00 174.94 174.90 3d1x s GLY 48 N -1.15 1.67 0.00 6.27 0.00 -1.26 -0.72 107.32 112.13 3d1x s GLY 48 Ca 0.10 -1.19 0.00 0.00 0.00 0.00 0.00 44.72 43.63 3d1x s GLY 48 CO 0.02 -1.20 0.00 0.61 0.00 0.00 0.00 173.10 172.52 3d1x n GLY 49 N -0.49 2.73 0.22 0.20 0.00 -0.18 -4.99 105.19 102.69 3d1x n GLY 49 Ca -0.08 -0.52 -0.07 0.00 0.00 0.00 0.00 46.02 45.35 3d1x n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3d1x h ILE 50 N 0.00 1.15 0.00 -0.61 6.09 -2.02 -2.89 117.51 119.23 3d1x h ILE 50 Ca 0.00 -0.33 0.00 0.00 -1.37 0.00 0.00 64.86 63.16 3d1x h ILE 50 Cb 0.00 0.41 0.00 0.00 0.47 0.00 0.00 36.82 37.70 3d1x h ILE 50 CO 0.00 0.16 -1.04 0.61 -3.07 0.00 0.00 178.15 174.80 3d1x n GLY 51 N -1.16 -0.47 0.00 8.18 0.00 -1.26 -5.07 105.19 105.41 3d1x n GLY 51 Ca 0.03 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 1.46 0.30 3.39 -0.02 0.00 -1.09 -5.09 105.19 104.14 3d1x n GLY 52 Ca 0.01 -1.74 -0.28 0.00 0.00 0.00 0.00 46.02 44.00 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 -1.55 2.28 -0.04 1.61 0.40 -1.26 -1.01 117.98 118.41 3d1x s PHE 53 Ca 0.00 -0.38 0.06 0.00 -0.60 0.00 0.00 56.93 56.02 3d1x s PHE 53 Cb 0.00 -1.20 -0.01 0.00 0.51 0.00 0.00 43.02 42.31 3d1x s PHE 53 CO 0.00 0.38 -0.23 1.41 0.70 0.00 0.00 175.22 177.48 3d1x s MET 54 N -2.23 2.10 -0.01 0.44 -2.45 0.10 -4.95 119.30 112.31 3d1x s MET 54 Ca 0.15 -0.82 -0.24 0.00 -1.25 0.00 0.00 55.69 53.54 3d1x s MET 54 Cb -0.09 -1.89 -0.05 0.00 1.25 0.00 0.00 34.83 34.05 3d1x s MET 54 CO 0.07 0.41 0.74 0.21 1.05 0.00 0.00 175.02 177.50 3d1x s LYS 55 N -0.31 4.46 0.23 4.11 2.20 -1.26 -1.34 119.74 127.83 3d1x s LYS 55 Ca 0.02 0.98 0.01 0.00 -0.36 0.00 0.00 55.97 56.63 3d1x s LYS 55 Cb -0.11 -3.40 -0.05 0.00 -1.51 0.00 0.00 37.83 32.76 3d1x s LYS 55 CO 0.01 0.19 0.08 0.14 -0.36 0.00 0.00 175.35 175.41 3d1x s VAL 56 N 0.33 0.54 -0.18 4.02 -7.23 0.04 -4.62 120.40 113.29 3d1x s VAL 56 Ca 0.38 -1.99 -0.08 0.00 -1.81 0.00 0.00 61.98 58.48 3d1x s VAL 56 Cb -0.19 -2.51 -0.04 0.00 0.56 0.00 0.00 36.38 34.20 3d1x s VAL 56 CO 0.21 -0.11 0.08 -0.13 -0.31 0.00 0.00 175.10 174.84 3d1x s ARG 57 N -4.02 4.01 -0.31 4.82 0.52 0.00 -1.39 118.95 122.59 3d1x s ARG 57 Ca 0.35 -0.30 -0.11 0.00 -0.52 0.00 0.00 55.73 55.14 3d1x s ARG 57 Cb 0.07 -3.27 -0.03 0.00 0.52 0.00 0.00 34.95 32.25 3d1x s ARG 57 CO 0.11 0.31 0.19 -1.14 0.02 0.00 0.00 175.30 174.79 3d1x s GLN 58 N 0.30 3.66 -0.16 3.54 0.74 0.57 -0.64 119.66 127.66 3d1x s GLN 58 Ca 0.05 -0.52 -0.03 0.00 0.05 0.00 0.00 55.36 54.91 3d1x s GLN 58 Cb -0.12 -3.67 -0.02 0.00 1.10 0.00 0.00 33.01 30.29 3d1x s GLN 58 CO -0.00 -0.32 -0.05 0.71 -0.55 0.00 0.00 175.29 175.08 3d1x s TYR 59 N 1.71 2.98 0.21 1.67 1.51 -0.28 -1.83 117.35 123.32 3d1x s TYR 59 Ca 0.06 -0.44 0.04 0.00 -1.01 0.00 0.00 57.07 55.73 3d1x s TYR 59 Cb -0.17 -1.96 -0.03 0.00 -0.11 0.00 0.00 41.96 39.69 3d1x s TYR 59 CO 0.09 -0.13 0.34 -0.51 -1.11 0.00 0.00 175.55 174.23 3d1x s ASP 60 N 0.52 6.32 -1.25 2.29 -0.00 -1.26 -0.91 116.67 122.38 3d1x s ASP 60 Ca -0.04 0.10 -0.01 0.00 -0.00 0.00 0.00 52.55 52.60 3d1x s ASP 60 Cb -0.15 -1.87 -0.00 0.00 -0.00 0.00 0.00 42.92 40.90 3d1x s ASP 60 CO 0.03 -0.03 0.82 0.00 -0.00 0.00 0.00 175.17 175.99 3d1x n GLN 61 N -1.16 -5.32 -4.06 8.23 6.02 -1.17 -4.92 117.38 115.01 3d1x n GLN 61 Ca -0.08 0.71 -0.34 0.00 -0.01 0.00 0.00 57.00 57.28 3d1x n GLN 61 Cb 0.56 -5.44 -0.10 0.00 1.02 0.00 0.00 30.24 26.28 3d1x n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3d1x s ILE 62 N -3.54 4.69 0.16 5.09 -1.09 -0.22 -4.85 121.20 121.45 3d1x s ILE 62 Ca 0.04 -0.07 -0.20 0.00 -2.23 0.00 0.00 60.65 58.18 3d1x s ILE 62 Cb -0.01 -3.10 -0.08 0.00 -1.58 0.00 0.00 42.46 37.69 3d1x s ILE 62 CO 0.78 0.47 0.68 -0.63 -1.23 0.00 0.00 174.94 175.01 3d1x s ILE 63 N 0.29 4.60 -0.00 2.92 1.01 -1.26 -1.58 121.20 127.17 3d1x s ILE 63 Ca 0.03 1.32 -0.02 0.00 0.00 0.00 0.00 60.65 61.98 3d1x s ILE 63 Cb -0.12 -3.92 -0.00 0.00 0.01 0.00 0.00 42.46 38.42 3d1x s ILE 63 CO 0.00 0.38 0.03 -0.63 0.00 0.00 0.00 174.94 174.73 3d1x s ILE 64 N -1.31 0.04 -0.19 2.92 1.01 -0.10 -4.53 121.20 119.04 3d1x s ILE 64 Ca 0.37 -0.37 -0.04 0.00 0.00 0.00 0.00 60.65 60.61 3d1x s ILE 64 Cb -0.19 -0.17 -0.02 0.00 0.01 0.00 0.00 42.46 42.09 3d1x s ILE 64 CO 0.22 -0.20 -0.02 -0.70 0.00 0.00 0.00 174.94 174.24 3d1x s GLU 65 N -0.61 3.60 -0.26 2.79 2.12 -0.57 -1.08 118.70 124.70 3d1x s GLU 65 Ca -0.07 -0.53 0.03 0.00 0.36 0.00 0.00 54.97 54.75 3d1x s GLU 65 Cb -0.04 -3.02 0.06 0.00 0.26 0.00 0.00 34.13 31.38 3d1x s GLU 65 CO -0.00 0.05 -0.11 0.42 -0.54 0.00 0.00 175.26 175.08 3d1x s ILE 66 N 0.87 2.21 -1.62 -3.70 1.01 0.13 -0.93 121.20 119.18 3d1x s ILE 66 Ca 0.00 -1.58 -0.17 0.00 0.00 0.00 0.00 60.65 58.90 3d1x s ILE 66 Cb -0.14 -2.28 0.13 0.00 0.01 0.00 0.00 42.46 40.18 3d1x s ILE 66 CO 0.02 0.00 0.83 0.00 0.00 0.00 0.00 174.94 175.78 3d1x n ALA 67 N 4.45 -1.24 -0.16 9.38 0.00 -0.38 -0.89 120.51 131.67 3d1x n ALA 67 Ca -0.14 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3d1x n ALA 67 Cb 0.43 -3.76 0.00 0.00 0.00 0.00 0.00 19.45 16.12 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 -1.45 1.33 3.48 0.00 0.00 -1.26 -5.03 105.19 102.25 3d1x n GLY 68 Ca 0.06 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.69 3.10 0.30 1.61 4.02 -0.07 -5.08 115.29 116.48 3d1x s HIS 69 Ca 0.00 -0.33 -0.28 0.00 1.02 0.00 0.00 55.06 55.48 3d1x s HIS 69 Cb 0.00 -2.19 -0.09 0.00 -1.02 0.00 0.00 32.58 29.28 3d1x s HIS 69 CO 0.00 -0.25 0.96 0.15 1.02 0.00 0.00 174.74 176.62 3d1x s LYS 70 N 1.31 4.66 0.14 1.40 1.02 -1.26 -0.69 119.74 126.32 3d1x s LYS 70 Ca 0.05 1.43 -0.14 0.00 0.02 0.00 0.00 55.97 57.32 3d1x s LYS 70 Cb -0.15 -2.98 0.02 0.00 -0.52 0.00 0.00 37.83 34.21 3d1x s LYS 70 CO 0.03 0.33 0.39 0.00 -0.92 0.00 0.00 175.35 175.18 3d1x s ALA 71 N -1.44 -0.71 0.02 5.17 0.00 -0.24 -4.83 121.76 119.73 3d1x s ALA 71 Ca 0.47 -0.28 0.04 0.00 0.00 0.00 0.00 51.96 52.19 3d1x s ALA 71 Cb -0.22 0.73 -0.02 0.00 0.00 0.00 0.00 23.12 23.61 3d1x s ALA 71 CO 0.28 -0.66 -0.11 -1.50 0.00 0.00 0.00 175.76 173.77 3d1x s ILE 72 N -3.85 0.85 -0.83 0.00 2.07 -1.26 -0.93 121.20 117.26 3d1x s ILE 72 Ca 0.07 -0.76 0.00 0.00 -1.41 0.00 0.00 60.65 58.54 3d1x s ILE 72 Cb 0.02 -0.77 0.00 0.00 0.13 0.00 0.00 42.46 41.83 3d1x s ILE 72 CO -0.08 0.02 0.00 0.61 -1.91 0.00 0.00 174.94 173.58 3d1x n GLY 73 N 2.21 -1.11 3.73 1.50 0.00 -0.62 -4.93 105.19 105.98 3d1x n GLY 73 Ca -0.17 -0.83 -0.41 0.00 0.00 0.00 0.00 46.02 44.61 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 -3.00 4.23 -0.09 2.61 2.01 -1.26 -1.06 115.64 119.08 3d1x s THR 74 Ca 0.00 1.90 0.03 0.00 0.31 0.00 0.00 61.69 63.93 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 0.31 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.38 3d1x s VAL 75 N -0.16 1.60 -0.13 3.82 1.01 -0.09 -4.54 120.40 121.91 3d1x s VAL 75 Ca 0.48 -0.74 -0.08 0.00 0.00 0.00 0.00 61.98 61.63 3d1x s VAL 75 Cb -0.26 -1.42 -0.04 0.00 0.00 0.00 0.00 36.38 34.66 3d1x s VAL 75 CO 0.32 0.46 0.16 -0.76 0.00 0.00 0.00 175.10 175.28 3d1x s LEU 76 N 0.60 4.36 -0.13 3.92 1.43 -0.24 -1.12 118.68 127.49 3d1x s LEU 76 Ca -0.15 0.46 0.03 0.00 -1.03 0.00 0.00 54.13 53.44 3d1x s LEU 76 Cb -0.17 -2.12 0.00 0.00 0.03 0.00 0.00 46.19 43.94 3d1x s LEU 76 CO 0.05 0.35 -0.21 -0.69 0.23 0.00 0.00 176.35 176.07 3d1x s VAL 77 N -0.70 2.19 0.04 -1.59 1.01 0.19 -0.26 120.40 121.28 3d1x s VAL 77 Ca 0.14 -0.95 -0.11 0.00 0.00 0.00 0.00 61.98 61.06 3d1x s VAL 77 Cb -0.12 -1.87 0.04 0.00 0.00 0.00 0.00 36.38 34.43 3d1x s VAL 77 CO 0.03 0.55 0.50 0.61 0.00 0.00 0.00 175.10 176.79 3d1x n GLY 78 N 3.81 0.77 2.12 4.51 0.00 -0.51 -0.82 105.19 115.07 3d1x n GLY 78 Ca -0.19 -0.98 -0.22 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.35 2.65 -2.93 1.61 -0.04 -1.26 -2.93 135.00 131.74 3d1x n PRO 79 Ca 0.00 -1.46 -0.40 0.00 -0.04 0.00 0.00 63.50 61.61 3d1x n PRO 79 Cb 0.26 -2.30 -0.06 0.00 -0.04 0.00 0.00 33.50 31.35 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 1.43 4.35 -0.84 0.52 -1.32 -1.26 -4.95 115.64 113.58 3d1x s THR 80 Ca 0.68 1.78 0.26 0.00 -1.21 0.00 0.00 61.69 63.20 3d1x s THR 80 Cb 0.27 -4.18 0.25 0.00 -1.51 0.00 0.00 72.50 67.33 3d1x s THR 80 CO -0.02 0.50 1.80 -0.81 -2.21 0.00 0.00 174.62 173.88 3d1x n PRO 81 N 1.73 0.13 -3.91 7.08 -0.04 -1.26 -4.55 135.00 134.18 3d1x n PRO 81 Ca -0.04 0.15 -0.16 0.00 -0.04 0.00 0.00 63.50 63.41 3d1x n PRO 81 Cb 0.49 -1.67 -0.16 0.00 -0.04 0.00 0.00 33.50 32.12 3d1x n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3d1x s VAL 82 N -3.07 0.12 0.08 0.52 1.01 -1.26 -5.09 120.40 112.71 3d1x s VAL 82 Ca 0.11 0.07 -0.31 0.00 0.00 0.00 0.00 61.98 61.85 3d1x s VAL 82 Cb 0.14 -0.20 -0.06 0.00 0.00 0.00 0.00 36.38 36.26 3d1x s VAL 82 CO 0.52 0.11 1.21 0.20 0.00 0.00 0.00 175.10 177.14 3d1x s ASN 83 N 0.75 7.06 -0.06 3.32 0.01 -1.26 -4.79 114.94 119.97 3d1x s ASN 83 Ca -0.07 2.07 0.04 0.00 -0.71 0.00 0.00 52.86 54.19 3d1x s ASN 83 Cb -0.10 -2.58 -0.00 0.00 0.41 0.00 0.00 41.25 38.97 3d1x s ASN 83 CO -0.02 -0.47 -0.20 0.27 -1.51 0.00 0.00 177.10 175.18 3d1x s ILE 84 N 0.92 1.66 -0.42 0.60 -4.36 0.14 -0.42 121.20 119.32 3d1x s ILE 84 Ca 0.58 -0.82 -0.16 0.00 -0.26 0.00 0.00 60.65 60.00 3d1x s ILE 84 Cb -0.30 -1.44 0.02 0.00 1.25 0.00 0.00 42.46 41.99 3d1x s ILE 84 CO 0.30 0.47 0.33 -0.63 0.24 0.00 0.00 174.94 175.66 3d1x s ILE 85 N 0.19 5.22 0.40 8.37 -1.09 0.31 -1.39 121.20 133.21 3d1x s ILE 85 Ca -0.10 -0.62 0.03 0.00 -2.23 0.00 0.00 60.65 57.73 3d1x s ILE 85 Cb -0.14 -3.97 0.07 0.00 -1.58 0.00 0.00 42.46 36.84 3d1x s ILE 85 CO 0.04 -0.35 0.55 0.61 -1.23 0.00 0.00 174.94 174.56 3d1x n GLY 86 N 5.15 1.32 0.29 6.18 0.00 -1.17 -1.09 105.19 115.86 3d1x n GLY 86 Ca -0.10 -2.09 0.08 0.00 0.00 0.00 0.00 46.02 43.90 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 0.18 -0.15 1.61 3.08 -0.94 -1.04 114.38 117.13 3d1x h ARG 87 Ca -0.18 -0.01 0.04 0.00 0.07 0.00 0.00 59.98 59.90 3d1x h ARG 87 Cb 0.75 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.76 3d1x h ARG 87 CO 0.23 0.12 0.11 -2.95 -1.07 0.00 0.00 179.97 176.40 3d1x h ASN 88 N 0.18 0.00 0.00 7.04 -1.07 -1.80 -1.88 115.58 118.06 3d1x h ASN 88 Ca 0.08 0.00 -0.25 0.00 0.07 0.00 0.00 56.30 56.20 3d1x h ASN 88 Cb 0.10 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.31 3d1x h ASN 88 CO -0.01 0.00 -2.08 0.18 0.07 0.00 0.00 177.43 175.59 3d1x n LEU 89 N -4.41 0.00 -0.31 6.14 4.77 -0.79 -4.47 117.00 117.93 3d1x n LEU 89 Ca 0.01 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 56.00 3d1x n LEU 89 Cb 0.24 0.34 0.19 0.00 -2.33 0.00 0.00 43.42 41.86 3d1x n LEU 89 CO 0.34 0.34 1.26 -0.07 -1.33 0.00 0.00 177.39 177.93 3d1x h LEU 90 N 0.00 0.99 -1.34 2.23 3.38 -0.92 -1.67 115.31 117.97 3d1x h LEU 90 Ca -0.37 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 57.63 3d1x h LEU 90 Cb 1.82 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 42.30 3d1x h LEU 90 CO 0.02 0.68 0.47 0.71 0.09 0.00 0.00 178.44 180.41 3d1x h THR 91 N 1.15 1.09 0.00 0.22 1.35 -1.57 -2.10 112.91 113.04 3d1x h THR 91 Ca 0.36 -0.29 -0.05 0.00 -0.55 0.00 0.00 66.41 65.88 3d1x h THR 91 Cb 0.01 0.17 -0.01 0.00 -1.73 0.00 0.00 68.15 66.59 3d1x h THR 91 CO -0.11 0.15 -0.23 1.56 -0.25 0.00 0.00 175.52 176.65 3d1x h GLN 92 N 0.84 0.00 -0.33 4.72 1.08 -1.52 -1.65 115.11 118.25 3d1x h GLN 92 Ca 0.29 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.49 3d1x h GLN 92 Cb 0.11 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.54 3d1x h GLN 92 CO -0.09 0.23 0.00 0.44 -0.95 0.00 0.00 178.83 178.46 3d1x n ILE 93 N -3.37 0.42 -1.54 2.54 -5.35 -1.08 -4.94 119.36 106.05 3d1x n ILE 93 Ca 0.00 -0.62 -0.04 0.00 -0.27 0.00 0.00 62.75 61.82 3d1x n ILE 93 Cb 0.44 0.76 -0.01 0.00 -1.74 0.00 0.00 39.64 39.09 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 1.38 0.49 3.75 3.28 0.00 -0.62 -5.00 105.19 108.46 3d1x n GLY 94 Ca 0.18 -0.80 -0.41 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.18 3.40 0.11 4.61 0.00 -0.81 -5.04 121.76 121.85 3d1x s ALA 95 Ca 0.00 0.89 0.04 0.00 0.00 0.00 0.00 51.96 52.88 3d1x s ALA 95 Cb 0.00 -3.36 -0.04 0.00 0.00 0.00 0.00 23.12 19.72 3d1x s ALA 95 CO 0.00 -0.24 -0.10 0.95 0.00 0.00 0.00 175.76 176.37 3d1x s THR 96 N -0.55 0.99 -0.18 0.00 -4.23 -1.26 -4.73 115.64 105.67 3d1x s THR 96 Ca 0.48 -1.73 -0.11 0.00 -1.18 0.00 0.00 61.69 59.16 3d1x s THR 96 Cb -0.31 -1.47 -0.05 0.00 1.34 0.00 0.00 72.50 72.01 3d1x s THR 96 CO 0.38 -0.60 0.17 -0.22 -0.54 0.00 0.00 174.62 173.81 3d1x s LEU 97 N -2.60 4.24 -0.03 4.79 2.96 -1.26 -5.09 118.68 121.69 3d1x s LEU 97 Ca 0.08 0.32 0.03 0.00 -0.22 0.00 0.00 54.13 54.34 3d1x s LEU 97 Cb -0.02 -2.15 -0.00 0.00 0.50 0.00 0.00 46.19 44.52 3d1x s LEU 97 CO 0.00 0.18 -0.13 0.20 -1.32 0.00 0.00 176.35 175.29 3d1x s ASN 98 N 0.24 1.65 0.00 3.68 -0.87 -1.26 -5.30 114.94 113.08 3d1x s ASN 98 Ca 0.11 -0.26 0.00 0.00 -1.57 0.00 0.00 52.86 51.13 3d1x s ASN 98 Cb -0.12 -0.43 0.00 0.00 -0.02 0.00 0.00 41.25 40.69 3d1x s ASN 98 CO -0.00 0.11 0.00 2.22 -2.57 0.00 0.00 177.10 176.86