#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2r3t s GLN 2 N 0.00 3.73 -0.22 0.54 0.74 -1.26 -5.08 119.66 118.11 2r3t s GLN 2 Ca 0.00 -0.44 -0.04 0.00 0.05 0.00 0.00 55.36 54.93 2r3t s GLN 2 Cb 0.00 -3.33 -0.01 0.00 1.10 0.00 0.00 33.01 30.77 2r3t s GLN 2 CO 0.00 -0.11 -0.05 0.42 -0.55 0.00 0.00 175.29 175.01 2r3t s ILE 3 N 1.41 3.30 0.74 -2.34 1.01 -1.26 -5.09 121.20 118.96 2r3t s ILE 3 Ca 0.05 -0.53 -0.14 0.00 0.00 0.00 0.00 60.65 60.03 2r3t s ILE 3 Cb -0.15 -2.50 0.04 0.00 0.01 0.00 0.00 42.46 39.86 2r3t s ILE 3 CO 0.04 0.42 1.18 0.28 0.00 0.00 0.00 174.94 176.86 2r3t s THR 4 N 1.47 2.45 -0.51 2.92 -1.32 -1.26 -4.99 115.64 114.41 2r3t s THR 4 Ca 0.06 0.21 0.10 0.00 -1.21 0.00 0.00 61.69 60.85 2r3t s THR 4 Cb -0.14 -2.72 0.28 0.00 -1.51 0.00 0.00 72.50 68.41 2r3t s THR 4 CO -0.04 -0.13 1.22 0.18 -2.21 0.00 0.00 174.62 173.64 2r3t n LEU 5 N -2.84 2.86 -0.00 9.08 4.77 -1.26 -4.45 117.00 125.16 2r3t n LEU 5 Ca 0.13 -2.29 0.13 0.00 -0.03 0.00 0.00 56.01 53.95 2r3t n LEU 5 Cb 0.51 -0.26 0.57 0.00 -2.33 0.00 0.00 43.42 41.91 2r3t n LEU 5 CO 0.48 0.67 1.17 -0.50 -1.33 0.00 0.00 177.39 177.87 2r3t h TRP 6 N 1.36 0.25 -2.59 -1.77 4.06 -2.06 -3.42 115.95 111.78 2r3t h TRP 6 Ca 0.00 0.01 -0.50 0.00 2.06 0.00 0.00 58.89 60.45 2r3t h TRP 6 Cb 0.84 -0.08 -0.14 0.00 -1.00 0.00 0.00 29.16 28.78 2r3t h TRP 6 CO 0.21 0.12 -0.69 -0.65 -3.56 0.00 0.00 178.44 173.88 2r3t s GLN 7 N -5.24 1.55 0.26 0.49 1.11 -1.26 -5.10 119.66 111.47 2r3t s GLN 7 Ca -0.07 -1.77 -0.31 0.00 0.01 0.00 0.00 55.36 53.23 2r3t s GLN 7 Cb 0.19 -1.23 -0.13 0.00 -1.01 0.00 0.00 33.01 30.83 2r3t s GLN 7 CO 0.73 0.08 1.43 0.54 0.01 0.00 0.00 175.29 178.08 2r3t n ARG 8 N -0.57 2.17 -2.56 2.91 1.74 -1.26 -4.87 116.66 114.22 2r3t n ARG 8 Ca -0.06 0.77 -0.41 0.00 -0.77 0.00 0.00 57.85 57.38 2r3t n ARG 8 Cb 0.63 -2.44 -0.02 0.00 -1.02 0.00 0.00 32.46 29.61 2r3t n ARG 8 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 2r3t s PRO 9 N -0.60 3.70 -0.13 5.56 0.04 -1.26 -4.97 135.00 137.34 2r3t s PRO 9 Ca 0.66 -1.40 -0.12 0.00 0.04 0.00 0.00 61.00 60.18 2r3t s PRO 9 Cb -0.61 -5.41 -0.05 0.00 0.04 0.00 0.00 34.50 28.47 2r3t s PRO 9 CO 0.51 -2.25 0.25 -0.51 0.04 0.00 0.00 177.00 175.04 2r3t s LEU 10 N 4.83 4.32 0.14 -3.56 1.43 -1.26 -0.68 118.68 123.89 2r3t s LEU 10 Ca 0.49 0.54 0.05 0.00 -1.03 0.00 0.00 54.13 54.18 2r3t s LEU 10 Cb 0.01 -2.30 -0.04 0.00 0.03 0.00 0.00 46.19 43.89 2r3t s LEU 10 CO -0.04 0.23 -0.11 0.68 0.23 0.00 0.00 176.35 177.34 2r3t s VAL 11 N -0.20 1.19 0.01 -1.59 -7.23 0.11 -4.94 120.40 107.74 2r3t s VAL 11 Ca 0.16 -2.02 -0.15 0.00 -1.81 0.00 0.00 61.98 58.16 2r3t s VAL 11 Cb -0.13 -1.80 -0.06 0.00 0.56 0.00 0.00 36.38 34.95 2r3t s VAL 11 CO 0.05 -0.71 0.41 -0.89 -0.31 0.00 0.00 175.10 173.65 2r3t s THR 12 N -3.18 5.02 0.19 5.32 2.01 -1.26 -0.08 115.64 123.65 2r3t s THR 12 Ca 0.16 0.84 0.07 0.00 0.31 0.00 0.00 61.69 63.07 2r3t s THR 12 Cb 0.02 -3.72 -0.05 0.00 0.01 0.00 0.00 72.50 68.76 2r3t s THR 12 CO 0.01 0.57 -0.14 0.27 -0.69 0.00 0.00 174.62 174.64 2r3t s ILE 13 N -1.09 1.64 -0.08 1.82 -4.36 0.70 -3.00 121.20 116.83 2r3t s ILE 13 Ca 0.24 -2.12 0.03 0.00 -0.26 0.00 0.00 60.65 58.53 2r3t s ILE 13 Cb -0.17 -1.96 0.01 0.00 1.25 0.00 0.00 42.46 41.60 2r3t s ILE 13 CO 0.14 -0.58 -0.16 -0.75 0.24 0.00 0.00 174.94 173.83 2r3t s LYS 14 N -3.50 2.18 -0.23 0.37 2.47 -0.22 -0.38 119.74 120.43 2r3t s LYS 14 Ca 0.20 -0.57 -0.15 0.00 -1.56 0.00 0.00 55.97 53.89 2r3t s LYS 14 Cb -0.01 -1.76 0.07 0.00 -1.46 0.00 0.00 37.83 34.67 2r3t s LYS 14 CO 0.06 0.04 0.59 -1.50 0.16 0.00 0.00 175.35 174.70 2r3t s ILE 15 N 0.66 -0.01 -1.66 5.43 2.07 -0.22 -1.01 121.20 126.46 2r3t s ILE 15 Ca -0.14 0.03 -0.01 0.00 -1.41 0.00 0.00 60.65 59.13 2r3t s ILE 15 Cb -0.16 -0.85 0.00 0.00 0.13 0.00 0.00 42.46 41.58 2r3t s ILE 15 CO 0.04 0.01 0.08 0.61 -1.91 0.00 0.00 174.94 173.77 2r3t n GLY 16 N 3.97 -0.45 3.16 1.50 0.00 -1.26 -0.59 105.19 111.52 2r3t n GLY 16 Ca -0.20 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.79 2r3t n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2r3t n GLY 17 N -1.08 0.51 3.62 -0.02 0.00 -1.26 -4.99 105.19 101.97 2r3t n GLY 17 Ca -0.22 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.50 2r3t n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2r3t s GLN 18 N -0.52 2.29 -0.04 1.61 -2.07 0.24 -5.10 119.66 116.07 2r3t s GLN 18 Ca 0.00 -0.95 -0.14 0.00 -1.82 0.00 0.00 55.36 52.45 2r3t s GLN 18 Cb 0.00 -2.39 -0.05 0.00 -1.09 0.00 0.00 33.01 29.47 2r3t s GLN 18 CO 0.00 0.52 0.37 -0.51 -1.32 0.00 0.00 175.29 174.35 2r3t s LEU 19 N -2.23 4.43 0.12 2.60 1.43 -1.26 -1.06 118.68 122.71 2r3t s LEU 19 Ca 0.23 0.85 -0.04 0.00 -1.03 0.00 0.00 54.13 54.14 2r3t s LEU 19 Cb -0.11 -2.51 -0.03 0.00 0.03 0.00 0.00 46.19 43.57 2r3t s LEU 19 CO 0.15 0.29 0.13 -0.54 0.23 0.00 0.00 176.35 176.61 2r3t s LYS 20 N -0.81 0.92 -0.17 1.70 1.02 0.49 -4.98 119.74 117.92 2r3t s LYS 20 Ca 0.22 -1.25 -0.07 0.00 0.02 0.00 0.00 55.97 54.88 2r3t s LYS 20 Cb -0.16 0.29 -0.04 0.00 -0.52 0.00 0.00 37.83 37.40 2r3t s LYS 20 CO 0.11 -0.28 0.08 -2.00 -0.92 0.00 0.00 175.35 172.34 2r3t s GLU 21 N -3.97 3.87 0.02 1.68 2.12 -1.26 -0.21 118.70 120.95 2r3t s GLU 21 Ca 0.16 -0.30 -0.03 0.00 0.36 0.00 0.00 54.97 55.16 2r3t s GLU 21 Cb 0.06 -3.22 -0.01 0.00 0.26 0.00 0.00 34.13 31.22 2r3t s GLU 21 CO -0.03 0.38 0.04 0.00 -0.54 0.00 0.00 175.26 175.11 2r3t s ALA 22 N 0.09 -0.02 -0.16 6.30 0.00 0.89 -4.59 121.76 124.26 2r3t s ALA 22 Ca 0.06 -0.49 -0.22 0.00 0.00 0.00 0.00 51.96 51.31 2r3t s ALA 22 Cb -0.12 0.16 -0.03 0.00 0.00 0.00 0.00 23.12 23.14 2r3t s ALA 22 CO 0.00 -0.22 0.69 -1.17 0.00 0.00 0.00 175.76 175.07 2r3t s LEU 23 N -1.66 4.20 -0.48 0.00 2.96 -0.47 0.07 118.68 123.31 2r3t s LEU 23 Ca -0.12 1.00 -0.29 0.00 -0.22 0.00 0.00 54.13 54.50 2r3t s LEU 23 Cb -0.07 -3.01 0.02 0.00 0.50 0.00 0.00 46.19 43.63 2r3t s LEU 23 CO -0.01 -0.26 1.27 -0.76 -1.32 0.00 0.00 176.35 175.27 2r3t s LEU 24 N 1.65 3.57 -0.31 -0.68 1.43 0.14 -0.45 118.68 124.02 2r3t s LEU 24 Ca 0.33 0.53 0.02 0.00 -1.03 0.00 0.00 54.13 53.98 2r3t s LEU 24 Cb -0.16 -3.45 0.09 0.00 0.03 0.00 0.00 46.19 42.70 2r3t s LEU 24 CO 0.13 -1.40 0.05 -0.62 0.23 0.00 0.00 176.35 174.74 2r3t s ASP 25 N 3.26 4.37 0.10 2.29 -1.08 0.63 -4.80 116.67 121.44 2r3t s ASP 25 Ca 0.53 -1.82 0.22 0.00 -0.52 0.00 0.00 52.55 50.96 2r3t s ASP 25 Cb -0.10 -1.30 0.88 0.00 -1.46 0.00 0.00 42.92 40.95 2r3t s ASP 25 CO 0.31 -0.37 1.68 0.35 0.52 0.00 0.00 175.17 177.66 2r3t n THR 26 N 4.52 0.68 0.18 1.71 -2.24 -1.26 -2.29 114.28 115.59 2r3t n THR 26 Ca -0.01 0.11 0.10 0.00 -2.27 0.00 0.00 64.05 61.98 2r3t n THR 26 Cb 0.42 -0.87 0.11 0.00 -2.10 0.00 0.00 70.33 67.89 2r3t n THR 26 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 2r3t h GLY 27 N 3.28 0.00 -6.33 3.38 0.00 -1.94 -3.46 103.07 98.00 2r3t h GLY 27 Ca 0.00 0.00 -0.60 0.00 0.00 0.00 0.00 47.33 46.73 2r3t h GLY 27 CO 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 176.54 176.47 2r3t s ALA 28 N -3.19 3.55 0.15 3.60 0.00 -0.97 -4.96 121.76 119.95 2r3t s ALA 28 Ca 0.05 -0.46 -0.12 0.00 0.00 0.00 0.00 51.96 51.43 2r3t s ALA 28 Cb 0.06 -2.78 0.03 0.00 0.00 0.00 0.00 23.12 20.43 2r3t s ALA 28 CO 0.71 -0.45 1.63 -0.44 0.00 0.00 0.00 175.76 177.21 2r3t h ASP 29 N 7.52 0.83 -3.08 0.00 3.32 -1.88 -0.91 116.42 122.23 2r3t h ASP 29 Ca -0.34 -0.27 -0.56 0.00 0.02 0.00 0.00 57.03 55.88 2r3t h ASP 29 Cb 1.15 -0.22 -0.16 0.00 0.22 0.00 0.00 39.33 40.32 2r3t h ASP 29 CO 0.73 0.90 -0.78 -1.81 -1.72 0.00 0.00 179.24 176.56 2r3t s ASP 30 N -6.28 3.05 0.26 6.45 1.01 -1.26 -1.96 116.67 117.94 2r3t s ASP 30 Ca -0.13 -0.93 -0.29 0.00 0.71 0.00 0.00 52.55 51.91 2r3t s ASP 30 Cb 0.12 -0.21 -0.10 0.00 1.01 0.00 0.00 42.92 43.74 2r3t s ASP 30 CO 0.81 -0.01 1.28 -0.89 0.21 0.00 0.00 175.17 176.58 2r3t s THR 31 N -2.24 3.04 -0.05 -1.27 2.01 -1.26 -4.10 115.64 111.77 2r3t s THR 31 Ca 0.22 0.95 -0.01 0.00 0.31 0.00 0.00 61.69 63.16 2r3t s THR 31 Cb -0.05 -3.61 0.03 0.00 0.01 0.00 0.00 72.50 68.88 2r3t s THR 31 CO 0.09 0.19 0.02 -0.69 -0.69 0.00 0.00 174.62 173.54 2r3t s VAL 32 N -0.55 0.18 0.18 3.82 1.01 -0.57 -1.03 120.40 123.44 2r3t s VAL 32 Ca 0.52 0.21 0.11 0.00 0.00 0.00 0.00 61.98 62.82 2r3t s VAL 32 Cb -0.37 -0.35 -0.04 0.00 0.00 0.00 0.00 36.38 35.61 2r3t s VAL 32 CO 0.44 0.21 -0.22 -0.76 0.00 0.00 0.00 175.10 174.77 2r3t s LEU 33 N 1.81 2.51 0.95 3.92 1.43 0.33 -0.25 118.68 129.40 2r3t s LEU 33 Ca 0.02 -0.80 -0.11 0.00 -1.03 0.00 0.00 54.13 52.21 2r3t s LEU 33 Cb -0.12 -1.27 0.17 0.00 0.03 0.00 0.00 46.19 45.00 2r3t s LEU 33 CO -0.04 0.13 1.11 -1.83 0.23 0.00 0.00 176.35 175.96 2r3t s GLU 34 N -2.60 0.72 0.05 1.70 -1.05 -1.26 -1.82 118.70 114.44 2r3t s GLU 34 Ca 0.20 1.34 -0.37 0.00 -0.15 0.00 0.00 54.97 55.99 2r3t s GLU 34 Cb -0.08 -1.71 -0.17 0.00 -0.44 0.00 0.00 34.13 31.73 2r3t s GLU 34 CO 0.10 -2.77 1.34 0.39 0.95 0.00 0.00 175.26 175.28 2r3t n GLU 35 N -4.31 1.02 -3.47 -4.83 -0.58 -1.22 -4.54 120.64 102.71 2r3t n GLU 35 Ca 0.10 0.37 -0.11 0.00 -0.42 0.00 0.00 57.16 57.10 2r3t n GLU 35 Cb 0.53 -2.00 -0.02 0.00 -0.57 0.00 0.00 31.44 29.37 2r3t n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2r3t s MET 36 N 0.68 1.04 0.27 3.49 0.23 -1.26 -5.02 119.30 118.71 2r3t s MET 36 Ca 0.86 -0.32 -0.21 0.00 -1.03 0.00 0.00 55.69 54.99 2r3t s MET 36 Cb -1.00 0.48 -0.09 0.00 -1.53 0.00 0.00 34.83 32.69 2r3t s MET 36 CO 0.49 -0.44 0.80 0.45 -2.03 0.00 0.00 175.02 174.29 2r3t s SER 37 N -2.46 7.13 0.00 -1.18 0.15 -1.26 -5.02 113.70 111.06 2r3t s SER 37 Ca 0.02 1.55 -0.08 0.00 0.70 0.00 0.00 55.95 58.14 2r3t s SER 37 Cb -0.01 -2.47 0.00 0.00 -1.71 0.00 0.00 66.02 61.83 2r3t s SER 37 CO -0.09 -0.02 0.16 -0.76 1.20 0.00 0.00 173.24 173.72 2r3t s LEU 38 N -2.09 1.47 0.41 3.45 1.43 -1.26 -4.94 118.68 117.14 2r3t s LEU 38 Ca 0.46 -0.18 -0.16 0.00 -1.03 0.00 0.00 54.13 53.22 2r3t s LEU 38 Cb -0.17 0.76 -0.09 0.00 0.03 0.00 0.00 46.19 46.72 2r3t s LEU 38 CO 0.21 -0.39 0.85 -2.16 0.23 0.00 0.00 176.35 175.09 2r3t s PRO 39 N -1.43 4.01 0.09 1.29 0.04 -1.26 -4.96 135.00 132.78 2r3t s PRO 39 Ca -0.14 0.80 0.00 0.00 0.04 0.00 0.00 61.00 61.70 2r3t s PRO 39 Cb -0.07 -2.30 0.00 0.00 0.04 0.00 0.00 34.50 32.17 2r3t s PRO 39 CO 0.02 -0.02 0.00 0.41 0.04 0.00 0.00 177.00 177.45 2r3t n GLY 40 N -0.87 -3.19 3.77 0.56 0.00 -1.26 -4.95 105.19 99.25 2r3t n GLY 40 Ca 0.05 -1.94 -0.34 0.00 0.00 0.00 0.00 46.02 43.79 2r3t n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2r3t s ARG 41 N -0.68 2.92 0.18 1.61 0.52 -1.26 -5.08 118.95 117.17 2r3t s ARG 41 Ca 0.00 1.53 -0.07 0.00 -0.52 0.00 0.00 55.73 56.66 2r3t s ARG 41 Cb 0.00 -1.95 -0.02 0.00 0.52 0.00 0.00 34.95 33.50 2r3t s ARG 41 CO 0.00 -1.18 0.27 1.67 0.02 0.00 0.00 175.30 176.08 2r3t s TRP 42 N -2.07 0.58 0.02 -0.53 1.48 -1.26 -4.38 118.94 112.78 2r3t s TRP 42 Ca 0.70 -0.92 -0.03 0.00 -1.06 0.00 0.00 56.10 54.79 2r3t s TRP 42 Cb -0.23 -0.14 -0.01 0.00 -1.16 0.00 0.00 33.47 31.92 2r3t s TRP 42 CO 0.37 -0.74 0.04 -1.59 -4.06 0.00 0.00 176.95 170.97 2r3t s LYS 43 N -4.02 0.41 0.41 3.25 -2.85 -0.70 -4.91 119.74 111.33 2r3t s LYS 43 Ca 0.23 -0.56 -0.22 0.00 -1.00 0.00 0.00 55.97 54.41 2r3t s LYS 43 Cb 0.04 0.16 -0.11 0.00 -2.06 0.00 0.00 37.83 35.86 2r3t s LYS 43 CO 0.04 -0.08 0.95 -1.25 0.10 0.00 0.00 175.35 175.11 2r3t s PRO 44 N -1.61 4.30 0.19 1.78 0.04 -1.26 -0.31 135.00 138.14 2r3t s PRO 44 Ca -0.14 1.17 -0.13 0.00 0.04 0.00 0.00 61.00 61.94 2r3t s PRO 44 Cb -0.08 -2.31 0.01 0.00 0.04 0.00 0.00 34.50 32.16 2r3t s PRO 44 CO -0.01 0.03 0.41 -1.59 0.04 0.00 0.00 177.00 175.89 2r3t s LYS 45 N -2.94 1.31 -0.06 4.56 -2.85 -0.36 -4.90 119.74 114.51 2r3t s LYS 45 Ca 0.60 -1.06 0.04 0.00 -1.00 0.00 0.00 55.97 54.54 2r3t s LYS 45 Cb -0.11 0.45 -0.02 0.00 -2.06 0.00 0.00 37.83 36.09 2r3t s LYS 45 CO 0.15 -0.53 -0.17 -1.64 0.10 0.00 0.00 175.35 173.27 2r3t s MET 46 N -3.94 2.56 0.16 1.78 -1.94 -1.26 -1.43 119.30 115.23 2r3t s MET 46 Ca 0.15 -0.76 0.07 0.00 -1.71 0.00 0.00 55.69 53.44 2r3t s MET 46 Cb 0.01 -2.33 -0.04 0.00 2.01 0.00 0.00 34.83 34.48 2r3t s MET 46 CO 0.00 0.53 -0.15 0.96 -0.01 0.00 0.00 175.02 176.35 2r3t s ILE 47 N -0.50 1.59 0.25 2.53 -4.36 -0.22 -4.96 121.20 115.53 2r3t s ILE 47 Ca 0.07 -1.91 -0.18 0.00 -0.26 0.00 0.00 60.65 58.36 2r3t s ILE 47 Cb -0.12 -1.77 0.02 0.00 1.25 0.00 0.00 42.46 41.84 2r3t s ILE 47 CO 0.01 -0.43 0.61 -0.83 0.24 0.00 0.00 174.94 174.54 2r3t s GLY 48 N -2.75 0.06 0.00 6.27 0.00 -1.26 -0.08 107.32 109.57 2r3t s GLY 48 Ca 0.15 -0.42 0.00 0.00 0.00 0.00 0.00 44.72 44.44 2r3t s GLY 48 CO 0.05 -0.26 0.00 0.61 0.00 0.00 0.00 173.10 173.50 2r3t n GLY 49 N -0.41 1.74 3.71 0.20 0.00 0.03 -4.95 105.19 105.51 2r3t n GLY 49 Ca -0.05 -0.33 -0.43 0.00 0.00 0.00 0.00 46.02 45.21 2r3t n GLY 49 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2r3t n VAL 50 N 0.00 0.74 0.00 1.61 0.24 -1.26 -0.99 118.33 118.67 2r3t n VAL 50 Ca 0.00 -0.19 0.00 0.00 -2.04 0.00 0.00 64.34 62.11 2r3t n VAL 50 Cb 0.00 -1.77 0.00 0.00 -1.47 0.00 0.00 33.84 30.60 2r3t n VAL 50 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2r3t n GLY 51 N 2.56 1.58 0.00 7.63 0.00 -1.26 -4.93 105.19 110.77 2r3t n GLY 51 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2r3t n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2r3t n GLY 52 N -2.00 0.46 3.52 -0.02 0.00 -0.17 -5.08 105.19 101.90 2r3t n GLY 52 Ca 0.00 -2.20 -0.29 0.00 0.00 0.00 0.00 46.02 43.53 2r3t n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2r3t s PHE 53 N -0.59 2.59 0.13 1.61 0.40 -1.26 -0.79 117.98 120.08 2r3t s PHE 53 Ca 0.00 -0.23 0.06 0.00 -0.60 0.00 0.00 56.93 56.16 2r3t s PHE 53 Cb 0.00 -1.36 -0.04 0.00 0.51 0.00 0.00 43.02 42.13 2r3t s PHE 53 CO 0.00 0.41 -0.15 0.96 0.70 0.00 0.00 175.22 177.14 2r3t s ILE 54 N -1.22 1.41 0.02 0.64 -4.36 0.89 -4.95 121.20 113.63 2r3t s ILE 54 Ca 0.19 -1.76 -0.21 0.00 -0.26 0.00 0.00 60.65 58.61 2r3t s ILE 54 Cb -0.10 -1.60 -0.06 0.00 1.25 0.00 0.00 42.46 41.95 2r3t s ILE 54 CO 0.11 -0.41 0.63 -0.75 0.24 0.00 0.00 174.94 174.77 2r3t s LYS 55 N -2.73 4.35 0.11 0.37 2.20 -1.26 -1.05 119.74 121.72 2r3t s LYS 55 Ca 0.10 0.82 0.02 0.00 -0.36 0.00 0.00 55.97 56.56 2r3t s LYS 55 Cb -0.05 -3.33 -0.04 0.00 -1.51 0.00 0.00 37.83 32.90 2r3t s LYS 55 CO 0.04 0.39 -0.07 0.14 -0.36 0.00 0.00 175.35 175.48 2r3t s VAL 56 N -0.32 0.79 -0.20 4.02 -7.23 -0.51 -4.28 120.40 112.67 2r3t s VAL 56 Ca 0.32 -1.92 -0.07 0.00 -1.81 0.00 0.00 61.98 58.51 2r3t s VAL 56 Cb -0.19 -1.66 -0.04 0.00 0.56 0.00 0.00 36.38 35.05 2r3t s VAL 56 CO 0.19 -0.82 0.06 -0.13 -0.31 0.00 0.00 175.10 174.09 2r3t s ARG 57 N -3.69 3.89 -0.33 4.82 0.52 -0.13 -1.22 118.95 122.81 2r3t s ARG 57 Ca 0.12 -0.38 -0.16 0.00 -0.52 0.00 0.00 55.73 54.79 2r3t s ARG 57 Cb 0.04 -3.22 -0.01 0.00 0.52 0.00 0.00 34.95 32.27 2r3t s ARG 57 CO -0.03 0.17 0.40 -1.14 0.02 0.00 0.00 175.30 174.72 2r3t s GLN 58 N 0.64 3.63 -0.11 3.54 0.74 0.58 -0.69 119.66 127.98 2r3t s GLN 58 Ca 0.03 -0.30 -0.03 0.00 0.05 0.00 0.00 55.36 55.11 2r3t s GLN 58 Cb -0.13 -3.79 -0.03 0.00 1.10 0.00 0.00 33.01 30.16 2r3t s GLN 58 CO 0.02 -0.52 -0.00 0.71 -0.55 0.00 0.00 175.29 174.94 2r3t s TYR 59 N 2.11 3.13 0.35 1.67 1.51 -0.45 -1.72 117.35 123.95 2r3t s TYR 59 Ca 0.14 0.06 0.08 0.00 -1.01 0.00 0.00 57.07 56.34 2r3t s TYR 59 Cb -0.16 -1.86 -0.04 0.00 -0.11 0.00 0.00 41.96 39.79 2r3t s TYR 59 CO 0.12 0.31 0.17 -0.51 -1.11 0.00 0.00 175.55 174.54 2r3t s ASP 60 N -0.45 4.75 -1.31 2.29 1.01 -1.26 -0.49 116.67 121.20 2r3t s ASP 60 Ca 0.08 -0.76 -0.01 0.00 0.71 0.00 0.00 52.55 52.56 2r3t s ASP 60 Cb -0.12 -0.73 0.01 0.00 1.01 0.00 0.00 42.92 43.09 2r3t s ASP 60 CO 0.02 -0.34 0.76 0.00 0.21 0.00 0.00 175.17 175.82 2r3t n GLN 61 N -1.20 -5.19 -3.87 8.23 6.02 -1.12 -4.92 117.38 115.33 2r3t n GLN 61 Ca -0.02 0.65 -0.37 0.00 -0.01 0.00 0.00 57.00 57.24 2r3t n GLN 61 Cb 0.61 -5.29 -0.06 0.00 1.02 0.00 0.00 30.24 26.53 2r3t n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 2r3t s ILE 62 N -3.60 5.49 0.00 5.09 -1.09 0.77 -4.79 121.20 123.08 2r3t s ILE 62 Ca 0.06 0.23 -0.17 0.00 -2.23 0.00 0.00 60.65 58.54 2r3t s ILE 62 Cb -0.03 -3.41 -0.06 0.00 -1.58 0.00 0.00 42.46 37.38 2r3t s ILE 62 CO 0.80 0.61 0.49 -0.76 -1.23 0.00 0.00 174.94 174.86 2r3t s LEU 63 N -1.00 4.45 -0.03 2.97 1.43 -1.26 -1.43 118.68 123.82 2r3t s LEU 63 Ca 0.15 1.06 -0.04 0.00 -1.03 0.00 0.00 54.13 54.27 2r3t s LEU 63 Cb -0.12 -2.74 0.01 0.00 0.03 0.00 0.00 46.19 43.37 2r3t s LEU 63 CO 0.04 0.23 0.10 -0.51 0.23 0.00 0.00 176.35 176.44 2r3t s ILE 64 N -0.72 0.02 -0.20 -0.59 2.07 -0.32 -4.61 121.20 116.84 2r3t s ILE 64 Ca 0.26 -0.13 -0.06 0.00 -1.41 0.00 0.00 60.65 59.32 2r3t s ILE 64 Cb -0.17 -0.18 -0.03 0.00 0.13 0.00 0.00 42.46 42.20 2r3t s ILE 64 CO 0.15 -0.07 0.02 -1.61 -1.91 0.00 0.00 174.94 171.52 2r3t s GLU 65 N -0.19 3.71 -0.23 3.50 2.02 -0.18 -0.62 118.70 126.71 2r3t s GLU 65 Ca -0.02 -0.48 0.02 0.00 0.02 0.00 0.00 54.97 54.51 2r3t s GLU 65 Cb -0.02 -3.13 0.05 0.00 0.10 0.00 0.00 34.13 31.13 2r3t s GLU 65 CO 0.00 0.06 -0.11 0.42 0.02 0.00 0.00 175.26 175.65 2r3t s ILE 66 N 0.89 1.91 -1.47 -1.63 1.01 0.19 -1.05 121.20 121.05 2r3t s ILE 66 Ca 0.02 -1.31 -0.12 0.00 0.00 0.00 0.00 60.65 59.24 2r3t s ILE 66 Cb -0.14 -2.00 0.06 0.00 0.01 0.00 0.00 42.46 40.39 2r3t s ILE 66 CO 0.02 0.09 1.04 0.00 0.00 0.00 0.00 174.94 176.09 2r3t n GLY 68 N -1.78 0.94 3.23 0.00 0.00 -1.26 -4.99 105.19 101.33 2r3t n GLY 68 Ca 0.01 -0.39 -0.34 0.00 0.00 0.00 0.00 46.02 45.31 2r3t n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2r3t s HIS 69 N -2.54 2.86 0.00 1.61 4.02 0.17 -5.10 115.29 116.31 2r3t s HIS 69 Ca 0.00 -1.24 -0.28 0.00 1.02 0.00 0.00 55.06 54.56 2r3t s HIS 69 Cb 0.00 -1.99 -0.04 0.00 -1.02 0.00 0.00 32.58 29.53 2r3t s HIS 69 CO 0.00 -0.64 0.88 0.15 1.02 0.00 0.00 174.74 176.15 2r3t s LYS 70 N 1.29 4.54 0.16 1.40 1.02 -1.26 -0.64 119.74 126.24 2r3t s LYS 70 Ca 0.04 1.24 -0.01 0.00 0.02 0.00 0.00 55.97 57.25 2r3t s LYS 70 Cb -0.14 -3.43 -0.04 0.00 -0.52 0.00 0.00 37.83 33.70 2r3t s LYS 70 CO -0.07 0.06 0.09 0.00 -0.92 0.00 0.00 175.35 174.51 2r3t s ALA 71 N 0.68 0.95 -0.04 5.17 0.00 0.20 -4.92 121.76 123.80 2r3t s ALA 71 Ca 0.46 -1.54 0.05 0.00 0.00 0.00 0.00 51.96 50.93 2r3t s ALA 71 Cb -0.20 1.06 -0.01 0.00 0.00 0.00 0.00 23.12 23.97 2r3t s ALA 71 CO 0.25 -0.53 -0.18 0.42 0.00 0.00 0.00 175.76 175.72 2r3t s ILE 72 N -4.09 1.47 -0.04 0.00 1.01 -1.26 -1.18 121.20 117.13 2r3t s ILE 72 Ca 0.29 -0.75 -0.12 0.00 0.00 0.00 0.00 60.65 60.06 2r3t s ILE 72 Cb 0.07 -1.25 0.04 0.00 0.01 0.00 0.00 42.46 41.33 2r3t s ILE 72 CO 0.05 0.42 0.55 0.61 0.00 0.00 0.00 174.94 176.58 2r3t n GLY 73 N 3.00 0.30 3.76 6.18 0.00 -0.51 -4.90 105.19 113.02 2r3t n GLY 73 Ca -0.17 -0.89 -0.39 0.00 0.00 0.00 0.00 46.02 44.57 2r3t n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2r3t s THR 74 N -2.02 4.05 -0.09 2.61 2.01 -1.26 -0.16 115.64 120.79 2r3t s THR 74 Ca 0.13 1.94 0.00 0.00 0.31 0.00 0.00 61.69 64.07 2r3t s THR 74 Cb -0.00 -4.18 0.02 0.00 0.01 0.00 0.00 72.50 68.35 2r3t s THR 74 CO -0.01 0.36 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.51 2r3t s VAL 75 N -1.33 0.97 -0.05 3.82 1.01 0.35 -4.31 120.40 120.86 2r3t s VAL 75 Ca 0.45 -0.30 -0.17 0.00 0.00 0.00 0.00 61.98 61.96 2r3t s VAL 75 Cb -0.24 -0.96 -0.05 0.00 0.00 0.00 0.00 36.38 35.12 2r3t s VAL 75 CO 0.30 0.34 0.46 -0.76 0.00 0.00 0.00 175.10 175.44 2r3t s LEU 76 N 1.35 4.38 -0.11 3.92 1.43 -0.19 -1.34 118.68 128.11 2r3t s LEU 76 Ca -0.02 0.91 0.03 0.00 -1.03 0.00 0.00 54.13 54.02 2r3t s LEU 76 Cb -0.14 -2.67 0.01 0.00 0.03 0.00 0.00 46.19 43.43 2r3t s LEU 76 CO -0.04 0.15 -0.20 -0.69 0.23 0.00 0.00 176.35 175.80 2r3t s VAL 77 N -0.19 1.84 -0.87 -1.59 1.01 0.13 -0.51 120.40 120.22 2r3t s VAL 77 Ca 0.25 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.37 2r3t s VAL 77 Cb -0.16 -1.63 0.00 0.00 0.00 0.00 0.00 36.38 34.59 2r3t s VAL 77 CO 0.12 0.51 0.00 0.61 0.00 0.00 0.00 175.10 176.34 2r3t n GLY 78 N 3.91 -1.33 2.46 4.51 0.00 -0.76 -0.95 105.19 113.03 2r3t n GLY 78 Ca -0.20 -0.96 -0.20 0.00 0.00 0.00 0.00 46.02 44.67 2r3t n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2r3t n PRO 79 N -0.08 2.04 -2.88 1.61 -0.04 -1.26 -3.39 135.00 131.00 2r3t n PRO 79 Ca 0.00 -1.31 -0.35 0.00 -0.04 0.00 0.00 63.50 61.80 2r3t n PRO 79 Cb 0.00 -2.31 -0.07 0.00 -0.04 0.00 0.00 33.50 31.08 2r3t n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2r3t s THR 80 N 2.81 4.37 -0.71 0.52 -1.32 -1.26 -4.94 115.64 115.11 2r3t s THR 80 Ca 0.43 1.54 0.26 0.00 -1.21 0.00 0.00 61.69 62.72 2r3t s THR 80 Cb 0.14 -3.82 0.29 0.00 -1.51 0.00 0.00 72.50 67.60 2r3t s THR 80 CO -0.03 -0.02 1.77 -0.81 -2.21 0.00 0.00 174.62 173.32 2r3t n PRO 81 N 0.12 0.27 -3.78 7.08 -0.04 -1.26 -4.71 135.00 132.68 2r3t n PRO 81 Ca 0.03 0.23 -0.13 0.00 -0.04 0.00 0.00 63.50 63.60 2r3t n PRO 81 Cb 0.52 -1.82 -0.12 0.00 -0.04 0.00 0.00 33.50 32.04 2r3t n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2r3t s VAL 82 N -3.12 -0.00 0.07 0.52 0.11 -1.26 -5.11 120.40 111.60 2r3t s VAL 82 Ca 0.10 0.01 -0.31 0.00 -2.93 0.00 0.00 61.98 58.85 2r3t s VAL 82 Cb 0.12 -0.37 -0.07 0.00 -1.53 0.00 0.00 36.38 34.53 2r3t s VAL 82 CO 0.59 0.00 1.40 0.20 -3.33 0.00 0.00 175.10 173.96 2r3t s ASN 83 N 0.20 6.83 -0.09 3.54 0.01 -1.26 -4.81 114.94 119.36 2r3t s ASN 83 Ca -0.00 2.25 0.04 0.00 -0.71 0.00 0.00 52.86 54.43 2r3t s ASN 83 Cb -0.02 -2.57 -0.00 0.00 0.41 0.00 0.00 41.25 39.06 2r3t s ASN 83 CO -0.00 -0.68 -0.23 -0.63 -1.51 0.00 0.00 177.10 174.04 2r3t s ILE 84 N 1.68 2.00 -0.31 0.60 -1.09 0.65 -1.37 121.20 123.36 2r3t s ILE 84 Ca 0.65 -0.99 -0.11 0.00 -2.23 0.00 0.00 60.65 57.96 2r3t s ILE 84 Cb -0.35 -1.73 -0.02 0.00 -1.58 0.00 0.00 42.46 38.78 2r3t s ILE 84 CO 0.29 0.55 0.20 -0.63 -1.23 0.00 0.00 174.94 174.11 2r3t s ILE 85 N 0.31 5.07 0.62 2.92 -1.09 0.40 -1.51 121.20 127.91 2r3t s ILE 85 Ca -0.17 -0.17 0.00 0.00 -2.23 0.00 0.00 60.65 58.08 2r3t s ILE 85 Cb -0.17 -3.54 0.07 0.00 -1.58 0.00 0.00 42.46 37.23 2r3t s ILE 85 CO 0.08 0.09 0.86 -0.83 -1.23 0.00 0.00 174.94 173.92 2r3t s GLY 86 N 1.70 1.79 0.38 6.18 0.00 -1.26 -0.27 107.32 115.84 2r3t s GLY 86 Ca 0.06 -1.43 0.11 0.00 0.00 0.00 0.00 44.72 43.46 2r3t s GLY 86 CO 0.09 -1.05 1.89 3.21 0.00 0.00 0.00 173.10 177.25 2r3t h ARG 87 N -0.17 0.59 -0.26 2.90 3.08 -1.11 -0.49 114.38 118.91 2r3t h ARG 87 Ca -0.40 -0.04 0.08 0.00 0.07 0.00 0.00 59.98 59.69 2r3t h ARG 87 Cb 1.29 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 31.20 2r3t h ARG 87 CO 0.49 0.39 0.22 -2.95 -1.07 0.00 0.00 179.97 177.05 2r3t h ASN 88 N 0.61 0.00 0.00 7.04 -1.07 -1.64 -0.88 115.58 119.63 2r3t h ASN 88 Ca 0.42 0.00 -0.19 0.00 0.07 0.00 0.00 56.30 56.59 2r3t h ASN 88 Cb 0.73 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 36.95 2r3t h ASN 88 CO -0.17 0.00 -1.85 0.18 0.07 0.00 0.00 177.43 175.66 2r3t n LEU 89 N -4.18 0.00 -0.14 6.14 4.77 -0.71 -4.49 117.00 118.39 2r3t n LEU 89 Ca 0.03 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 56.03 2r3t n LEU 89 Cb 0.37 0.26 0.30 0.00 -2.33 0.00 0.00 43.42 42.02 2r3t n LEU 89 CO 0.32 0.26 1.20 -0.07 -1.33 0.00 0.00 177.39 177.78 2r3t h LEU 90 N 0.00 0.73 -1.08 2.23 3.38 -0.69 -2.26 115.31 117.62 2r3t h LEU 90 Ca -0.29 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.62 2r3t h LEU 90 Cb 1.59 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 42.13 2r3t h LEU 90 CO 0.02 0.54 0.23 0.71 0.09 0.00 0.00 178.44 180.03 2r3t h THR 91 N 0.86 1.22 0.00 0.22 1.35 -1.40 -1.22 112.91 113.94 2r3t h THR 91 Ca 0.23 -0.69 -0.04 0.00 -0.55 0.00 0.00 66.41 65.36 2r3t h THR 91 Cb -0.08 0.51 -0.01 0.00 -1.73 0.00 0.00 68.15 66.84 2r3t h THR 91 CO -0.05 0.27 -0.20 1.56 -0.25 0.00 0.00 175.52 176.86 2r3t h GLN 92 N 0.87 0.00 -0.36 4.72 1.08 -1.64 -0.65 115.11 119.14 2r3t h GLN 92 Ca 0.20 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.40 2r3t h GLN 92 Cb 0.18 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.61 2r3t h GLN 92 CO -0.02 0.20 0.00 0.44 -0.95 0.00 0.00 178.83 178.50 2r3t n ILE 93 N -3.48 0.47 -1.37 2.54 -5.35 -1.09 -4.94 119.36 106.14 2r3t n ILE 93 Ca -0.01 -0.66 -0.01 0.00 -0.27 0.00 0.00 62.75 61.81 2r3t n ILE 93 Cb 0.36 0.77 -0.00 0.00 -1.74 0.00 0.00 39.64 39.03 2r3t n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2r3t n GLY 94 N 1.41 0.39 3.73 3.28 0.00 -0.25 -5.01 105.19 108.75 2r3t n GLY 94 Ca 0.19 -1.00 -0.41 0.00 0.00 0.00 0.00 46.02 44.80 2r3t n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2r3t s THR 96 N -0.18 0.97 0.04 0.00 -4.23 -1.26 -4.68 115.64 106.29 2r3t s THR 96 Ca 0.47 -1.80 -0.22 0.00 -1.18 0.00 0.00 61.69 58.96 2r3t s THR 96 Cb -0.26 -1.54 -0.06 0.00 1.34 0.00 0.00 72.50 71.99 2r3t s THR 96 CO 0.32 -0.66 0.67 -0.76 -0.54 0.00 0.00 174.62 173.66 2r3t s LEU 97 N -2.73 4.45 -0.03 4.79 1.43 -1.26 -5.09 118.68 120.25 2r3t s LEU 97 Ca 0.09 1.32 -0.01 0.00 -1.03 0.00 0.00 54.13 54.51 2r3t s LEU 97 Cb -0.00 -3.07 0.03 0.00 0.03 0.00 0.00 46.19 43.18 2r3t s LEU 97 CO -0.01 0.09 0.06 0.20 0.23 0.00 0.00 176.35 176.93 2r3t s ASN 98 N -0.31 0.02 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.52 2r3t s ASN 98 Ca 0.34 0.11 0.00 0.00 -1.57 0.00 0.00 52.86 51.74 2r3t s ASN 98 Cb -0.20 0.00 0.00 0.00 -0.02 0.00 0.00 41.25 41.03 2r3t s ASN 98 CO 0.20 -0.13 0.00 2.22 -2.57 0.00 0.00 177.10 176.82