#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dox s GLN 2 N 0.00 2.79 -0.04 0.54 0.74 -1.26 -1.74 119.66 120.69 3dox s GLN 2 Ca 0.00 -0.56 0.01 0.00 0.05 0.00 0.00 55.36 54.86 3dox s GLN 2 Cb 0.00 -2.66 0.02 0.00 1.10 0.00 0.00 33.01 31.47 3dox s GLN 2 CO 0.00 0.65 -0.05 0.54 -0.55 0.00 0.00 175.29 175.88 3dox s VAL 3 N -0.96 0.56 0.69 1.34 0.11 0.12 -4.97 120.40 117.29 3dox s VAL 3 Ca 0.16 -0.17 -0.08 0.00 -2.93 0.00 0.00 61.98 58.96 3dox s VAL 3 Cb -0.11 -0.57 0.04 0.00 -1.53 0.00 0.00 36.38 34.21 3dox s VAL 3 CO 0.06 0.22 1.02 0.42 -3.33 0.00 0.00 175.10 173.49 3dox s THR 4 N 0.72 2.79 -0.21 5.04 -4.23 -1.26 -0.50 115.64 117.98 3dox s THR 4 Ca -0.10 -0.04 0.14 0.00 -1.18 0.00 0.00 61.69 60.51 3dox s THR 4 Cb -0.13 -3.20 0.49 0.00 1.34 0.00 0.00 72.50 71.01 3dox s THR 4 CO 0.00 -0.22 1.40 0.18 -0.54 0.00 0.00 174.62 175.44 3dox n LEU 5 N -2.90 3.77 0.27 4.79 4.77 -1.26 -4.52 117.00 121.93 3dox n LEU 5 Ca 0.07 -3.28 0.16 0.00 -0.03 0.00 0.00 56.01 52.93 3dox n LEU 5 Cb 0.59 -0.56 0.73 0.00 -2.33 0.00 0.00 43.42 41.85 3dox n LEU 5 CO 0.54 0.87 0.98 -0.50 -1.33 0.00 0.00 177.39 177.96 3dox h TRP 6 N 1.31 0.00 -2.85 -1.77 4.06 -1.93 -3.43 115.95 111.33 3dox h TRP 6 Ca 0.07 0.00 -0.46 0.00 2.06 0.00 0.00 58.89 60.57 3dox h TRP 6 Cb 1.46 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.48 3dox h TRP 6 CO 0.61 0.06 -0.67 1.14 -3.56 0.00 0.00 178.44 176.03 3dox s GLN 7 N -3.84 1.48 0.24 0.49 -2.07 -1.26 -5.10 119.66 109.60 3dox s GLN 7 Ca -0.01 -1.75 -0.31 0.00 -1.82 0.00 0.00 55.36 51.48 3dox s GLN 7 Cb 0.11 -0.99 -0.11 0.00 -1.09 0.00 0.00 33.01 30.93 3dox s GLN 7 CO 0.55 -0.00 1.55 1.03 -1.32 0.00 0.00 175.29 177.09 3dox s ARG 8 N -3.77 4.20 -1.24 9.60 0.52 -1.26 -4.87 118.95 122.13 3dox s ARG 8 Ca 0.29 2.43 -0.20 0.00 -0.52 0.00 0.00 55.73 57.73 3dox s ARG 8 Cb 0.04 -3.09 0.01 0.00 0.52 0.00 0.00 34.95 32.43 3dox s ARG 8 CO 0.11 -0.56 1.81 -1.25 0.02 0.00 0.00 175.30 175.42 3dox s PRO 9 N 0.13 3.37 0.17 3.54 0.04 -1.26 -4.95 135.00 136.04 3dox s PRO 9 Ca 0.65 -1.62 -0.13 0.00 0.04 0.00 0.00 61.00 59.93 3dox s PRO 9 Cb -0.45 -5.41 -0.07 0.00 0.04 0.00 0.00 34.50 28.61 3dox s PRO 9 CO 0.40 -2.96 0.56 -0.51 0.04 0.00 0.00 177.00 174.54 3dox s LEU 10 N 7.02 4.29 0.11 -3.56 1.43 -1.26 -1.08 118.68 125.64 3dox s LEU 10 Ca 0.60 1.06 0.01 0.00 -1.03 0.00 0.00 54.13 54.77 3dox s LEU 10 Cb 0.02 -3.39 -0.04 0.00 0.03 0.00 0.00 46.19 42.80 3dox s LEU 10 CO 0.09 0.05 -0.03 0.68 0.23 0.00 0.00 176.35 177.38 3dox s VAL 11 N -1.56 0.53 -0.10 -1.59 -7.23 0.28 -4.95 120.40 105.78 3dox s VAL 11 Ca 0.41 -1.92 -0.14 0.00 -1.81 0.00 0.00 61.98 58.52 3dox s VAL 11 Cb -0.14 -1.79 -0.05 0.00 0.56 0.00 0.00 36.38 34.96 3dox s VAL 11 CO 0.20 -0.76 0.33 -0.89 -0.31 0.00 0.00 175.10 173.66 3dox s THR 12 N -3.74 5.23 0.08 5.32 2.01 -1.26 -1.14 115.64 122.15 3dox s THR 12 Ca 0.15 0.64 0.06 0.00 0.31 0.00 0.00 61.69 62.84 3dox s THR 12 Cb 0.06 -3.64 -0.03 0.00 0.01 0.00 0.00 72.50 68.90 3dox s THR 12 CO -0.03 0.48 -0.15 0.27 -0.69 0.00 0.00 174.62 174.49 3dox s ILE 13 N -0.23 1.25 -0.13 1.82 -4.36 0.59 -0.16 121.20 119.97 3dox s ILE 13 Ca 0.20 -1.40 0.02 0.00 -0.26 0.00 0.00 60.65 59.21 3dox s ILE 13 Cb -0.14 -1.21 0.01 0.00 1.25 0.00 0.00 42.46 42.37 3dox s ILE 13 CO 0.08 -0.22 -0.18 -0.75 0.24 0.00 0.00 174.94 174.11 3dox s LYS 14 N -1.88 2.57 -0.14 0.37 2.20 0.31 -0.72 119.74 122.44 3dox s LYS 14 Ca 0.01 -0.68 -0.11 0.00 -0.36 0.00 0.00 55.97 54.82 3dox s LYS 14 Cb -0.09 -2.15 0.04 0.00 -1.51 0.00 0.00 37.83 34.12 3dox s LYS 14 CO 0.03 -0.07 0.37 -1.50 -0.36 0.00 0.00 175.35 173.82 3dox s ILE 15 N 0.98 -0.01 -1.90 5.43 2.07 -0.13 -0.96 121.20 126.67 3dox s ILE 15 Ca -0.05 0.03 0.00 0.00 -1.41 0.00 0.00 60.65 59.22 3dox s ILE 15 Cb -0.15 -0.53 0.00 0.00 0.13 0.00 0.00 42.46 41.91 3dox s ILE 15 CO -0.03 0.01 0.00 0.61 -1.91 0.00 0.00 174.94 173.62 3dox n GLY 16 N 3.29 0.25 2.62 1.50 0.00 -1.26 -1.24 105.19 110.35 3dox n GLY 16 Ca -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.84 3dox n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dox n GLY 17 N -0.84 0.80 3.47 -0.02 0.00 -1.26 -4.96 105.19 102.37 3dox n GLY 17 Ca -0.23 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.49 3dox n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dox s GLN 18 N -0.01 1.69 -0.14 1.61 -0.21 -0.37 -5.13 119.66 117.11 3dox s GLN 18 Ca 0.00 -1.23 -0.10 0.00 0.02 0.00 0.00 55.36 54.06 3dox s GLN 18 Cb 0.00 -2.06 -0.05 0.00 1.00 0.00 0.00 33.01 31.90 3dox s GLN 18 CO 0.00 0.47 0.18 -0.51 -2.12 0.00 0.00 175.29 173.31 3dox s LEU 19 N -2.14 4.32 0.24 2.90 1.43 -1.26 -0.96 118.68 123.21 3dox s LEU 19 Ca 0.17 0.44 -0.08 0.00 -1.03 0.00 0.00 54.13 53.62 3dox s LEU 19 Cb -0.10 -2.16 -0.02 0.00 0.03 0.00 0.00 46.19 43.94 3dox s LEU 19 CO 0.09 0.28 0.36 -0.54 0.23 0.00 0.00 176.35 176.78 3dox s LYS 20 N -0.36 1.44 -0.00 1.70 1.02 0.10 -4.99 119.74 118.65 3dox s LYS 20 Ca 0.14 -1.40 0.02 0.00 0.02 0.00 0.00 55.97 54.75 3dox s LYS 20 Cb -0.12 0.40 -0.03 0.00 -0.52 0.00 0.00 37.83 37.56 3dox s LYS 20 CO 0.03 -0.56 -0.03 -1.21 -0.92 0.00 0.00 175.35 172.65 3dox s GLU 21 N -4.03 2.67 0.07 1.68 0.41 -1.26 -0.30 118.70 117.94 3dox s GLU 21 Ca 0.28 -0.66 -0.08 0.00 -0.41 0.00 0.00 54.97 54.10 3dox s GLU 21 Cb 0.02 -2.59 -0.01 0.00 -1.78 0.00 0.00 34.13 29.78 3dox s GLU 21 CO 0.10 0.62 0.16 0.00 -0.49 0.00 0.00 175.26 175.65 3dox s ALA 22 N -1.03 -0.15 -0.22 5.21 0.00 -0.29 -4.62 121.76 120.66 3dox s ALA 22 Ca 0.18 -0.63 -0.11 0.00 0.00 0.00 0.00 51.96 51.40 3dox s ALA 22 Cb -0.11 0.41 -0.05 0.00 0.00 0.00 0.00 23.12 23.37 3dox s ALA 22 CO 0.09 -0.46 0.19 -1.17 0.00 0.00 0.00 175.76 174.41 3dox s LEU 23 N -2.70 4.15 -0.31 0.00 2.96 0.39 -0.56 118.68 122.62 3dox s LEU 23 Ca 0.03 0.21 -0.29 0.00 -0.22 0.00 0.00 54.13 53.86 3dox s LEU 23 Cb 0.04 -2.17 -0.01 0.00 0.50 0.00 0.00 46.19 44.55 3dox s LEU 23 CO -0.09 0.07 1.55 -0.76 -1.32 0.00 0.00 176.35 175.80 3dox s LEU 24 N 0.93 3.73 -0.42 -0.68 1.43 -0.24 -0.47 118.68 122.96 3dox s LEU 24 Ca 0.10 1.28 0.02 0.00 -1.03 0.00 0.00 54.13 54.50 3dox s LEU 24 Cb -0.13 -3.53 0.11 0.00 0.03 0.00 0.00 46.19 42.67 3dox s LEU 24 CO 0.04 -1.37 0.16 -0.62 0.23 0.00 0.00 176.35 174.79 3dox s ASP 25 N 4.30 4.80 0.52 2.29 -1.08 -0.52 -3.82 116.67 123.16 3dox s ASP 25 Ca 0.68 -2.39 0.34 0.00 -0.52 0.00 0.00 52.55 50.66 3dox s ASP 25 Cb -0.20 -1.69 1.49 0.00 -1.46 0.00 0.00 42.92 41.06 3dox s ASP 25 CO 0.30 -0.38 2.00 0.71 0.52 0.00 0.00 175.17 178.32 3dox h THR 26 N 6.20 0.00 -0.01 1.71 1.35 -1.83 -2.22 112.91 118.11 3dox h THR 26 Ca -0.06 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.44 3dox h THR 26 Cb 0.99 1.29 0.00 0.00 -1.73 0.00 0.00 68.15 68.70 3dox h THR 26 CO 0.61 0.00 -0.06 0.61 -0.25 0.00 0.00 175.52 176.43 3dox n GLY 27 N -0.22 -0.50 3.55 5.82 0.00 -1.25 -4.59 105.19 107.99 3dox n GLY 27 Ca 0.00 -0.35 -0.35 0.00 0.00 0.00 0.00 46.02 45.32 3dox n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dox s ALA 28 N -2.19 3.30 0.21 4.61 0.00 -0.83 -4.97 121.76 121.88 3dox s ALA 28 Ca 0.36 -0.92 -0.03 0.00 0.00 0.00 0.00 51.96 51.36 3dox s ALA 28 Cb 0.21 -2.00 0.16 0.00 0.00 0.00 0.00 23.12 21.49 3dox s ALA 28 CO 0.40 -0.13 1.56 -0.44 0.00 0.00 0.00 175.76 177.15 3dox h ASP 29 N 7.42 0.67 -1.39 0.00 3.32 -1.87 0.14 116.42 124.70 3dox h ASP 29 Ca -0.37 -0.30 -0.64 0.00 0.02 0.00 0.00 57.03 55.74 3dox h ASP 29 Cb 1.17 -0.19 -0.13 0.00 0.22 0.00 0.00 39.33 40.41 3dox h ASP 29 CO 0.64 1.00 -0.52 -1.81 -1.72 0.00 0.00 179.24 176.83 3dox s ASP 30 N -6.86 3.65 -0.22 6.45 1.01 -1.26 -2.25 116.67 117.19 3dox s ASP 30 Ca -0.08 -1.65 -0.09 0.00 0.71 0.00 0.00 52.55 51.44 3dox s ASP 30 Cb 0.12 0.49 -0.04 0.00 1.01 0.00 0.00 42.92 44.50 3dox s ASP 30 CO 0.84 -0.87 0.10 -0.89 0.21 0.00 0.00 175.17 174.56 3dox s THR 31 N -2.99 4.92 -0.08 -1.27 2.01 -1.26 -2.68 115.64 114.29 3dox s THR 31 Ca 0.13 0.02 0.01 0.00 0.31 0.00 0.00 61.69 62.16 3dox s THR 31 Cb 0.02 -3.26 0.02 0.00 0.01 0.00 0.00 72.50 69.29 3dox s THR 31 CO 0.08 0.39 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.61 3dox s VAL 32 N 0.86 1.03 0.13 3.82 1.01 -0.72 -0.88 120.40 125.65 3dox s VAL 32 Ca 0.05 -0.36 0.09 0.00 0.00 0.00 0.00 61.98 61.76 3dox s VAL 32 Cb -0.13 -0.99 -0.04 0.00 0.00 0.00 0.00 36.38 35.22 3dox s VAL 32 CO 0.03 0.35 -0.16 -0.76 0.00 0.00 0.00 175.10 174.56 3dox s LEU 33 N 1.11 2.78 1.12 3.92 1.43 0.19 -1.01 118.68 128.23 3dox s LEU 33 Ca -0.06 -0.56 -0.12 0.00 -1.03 0.00 0.00 54.13 52.35 3dox s LEU 33 Cb -0.14 -1.58 0.26 0.00 0.03 0.00 0.00 46.19 44.76 3dox s LEU 33 CO -0.01 0.16 1.05 -1.83 0.23 0.00 0.00 176.35 175.94 3dox s GLU 34 N -2.33 -0.57 0.23 1.70 -1.05 -1.26 -1.48 118.70 113.93 3dox s GLU 34 Ca 0.20 0.94 -0.31 0.00 -0.15 0.00 0.00 54.97 55.64 3dox s GLU 34 Cb -0.10 -1.59 -0.14 0.00 -0.44 0.00 0.00 34.13 31.87 3dox s GLU 34 CO 0.12 -3.52 1.38 -1.91 0.95 0.00 0.00 175.26 172.27 3dox n GLU 35 N -4.79 1.91 -3.67 -4.83 4.07 -1.21 -4.50 120.64 107.63 3dox n GLU 35 Ca 0.04 0.68 -0.07 0.00 -0.06 0.00 0.00 57.16 57.75 3dox n GLU 35 Cb 0.54 -2.32 -0.02 0.00 -0.06 0.00 0.00 31.44 29.58 3dox n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3dox s MET 36 N -0.38 1.34 -0.34 5.31 0.23 -1.26 -5.04 119.30 119.15 3dox s MET 36 Ca 0.69 -0.66 -0.24 0.00 -1.03 0.00 0.00 55.69 54.46 3dox s MET 36 Cb -0.68 0.51 0.01 0.00 -1.53 0.00 0.00 34.83 33.14 3dox s MET 36 CO 0.50 -0.60 0.81 0.45 -2.03 0.00 0.00 175.02 174.15 3dox s SER 37 N -2.81 6.63 -0.02 -1.18 0.15 -1.26 -5.05 113.70 110.16 3dox s SER 37 Ca 0.08 0.53 0.04 0.00 0.70 0.00 0.00 55.95 57.30 3dox s SER 37 Cb -0.03 -2.41 -0.01 0.00 -1.71 0.00 0.00 66.02 61.86 3dox s SER 37 CO -0.02 -0.70 -0.14 -0.76 1.20 0.00 0.00 173.24 172.82 3dox s LEU 38 N 3.10 2.00 0.73 3.45 1.43 -1.26 -4.86 118.68 123.27 3dox s LEU 38 Ca 0.33 -0.26 -0.11 0.00 -1.03 0.00 0.00 54.13 53.06 3dox s LEU 38 Cb -0.13 -0.74 0.03 0.00 0.03 0.00 0.00 46.19 45.38 3dox s LEU 38 CO 0.15 0.16 1.07 -2.16 0.23 0.00 0.00 176.35 175.81 3dox s PRO 39 N -0.25 2.64 0.23 1.29 0.04 -1.26 -4.95 135.00 132.73 3dox s PRO 39 Ca 0.04 0.79 0.00 0.00 0.04 0.00 0.00 61.00 61.87 3dox s PRO 39 Cb -0.06 -1.97 0.00 0.00 0.04 0.00 0.00 34.50 32.51 3dox s PRO 39 CO -0.00 -1.27 0.00 0.41 0.04 0.00 0.00 177.00 176.18 3dox n GLY 40 N -2.14 -2.37 3.93 0.56 0.00 -1.26 -4.97 105.19 98.94 3dox n GLY 40 Ca 0.07 -1.57 -0.25 0.00 0.00 0.00 0.00 46.02 44.27 3dox n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3dox s ARG 41 N -0.74 3.21 0.32 1.61 3.52 -1.26 -5.11 118.95 120.50 3dox s ARG 41 Ca 0.00 -0.15 0.06 0.00 -0.13 0.00 0.00 55.73 55.51 3dox s ARG 41 Cb 0.00 -2.44 -0.03 0.00 -1.56 0.00 0.00 34.95 30.92 3dox s ARG 41 CO 0.00 -0.31 0.25 1.67 -0.81 0.00 0.00 175.30 176.09 3dox s TRP 42 N -2.69 1.68 -0.03 5.12 1.48 -1.26 -4.69 118.94 118.55 3dox s TRP 42 Ca 0.48 -1.60 0.02 0.00 -1.06 0.00 0.00 56.10 53.95 3dox s TRP 42 Cb -0.10 -0.73 0.01 0.00 -1.16 0.00 0.00 33.47 31.48 3dox s TRP 42 CO 0.42 -0.79 -0.09 0.15 -4.06 0.00 0.00 176.95 172.57 3dox s LYS 43 N -3.56 0.96 0.41 3.25 1.02 -0.78 -4.85 119.74 116.19 3dox s LYS 43 Ca 0.39 -0.29 -0.27 0.00 0.02 0.00 0.00 55.97 55.83 3dox s LYS 43 Cb 0.03 -0.90 -0.10 0.00 -0.52 0.00 0.00 37.83 36.35 3dox s LYS 43 CO 0.25 0.09 1.44 -2.14 -0.92 0.00 0.00 175.35 174.06 3dox s PRO 44 N 0.27 3.94 0.03 -1.68 0.02 -1.26 -0.40 135.00 135.90 3dox s PRO 44 Ca -0.04 2.45 -0.28 0.00 0.02 0.00 0.00 61.00 63.15 3dox s PRO 44 Cb -0.09 -2.83 0.07 0.00 0.02 0.00 0.00 34.50 31.67 3dox s PRO 44 CO 0.01 -0.63 0.64 0.21 -0.33 0.00 0.00 177.00 176.90 3dox s LYS 45 N -2.23 1.13 -0.09 5.54 2.20 -0.51 -4.86 119.74 120.91 3dox s LYS 45 Ca 0.56 -0.02 0.04 0.00 -0.36 0.00 0.00 55.97 56.20 3dox s LYS 45 Cb -0.44 0.53 0.00 0.00 -1.51 0.00 0.00 37.83 36.40 3dox s LYS 45 CO 0.59 -0.41 -0.23 -1.64 -0.36 0.00 0.00 175.35 173.30 3dox s MET 46 N -2.11 2.86 0.15 4.03 -1.94 -1.26 0.50 119.30 121.52 3dox s MET 46 Ca -0.07 -0.83 0.11 0.00 -1.71 0.00 0.00 55.69 53.19 3dox s MET 46 Cb -0.00 -2.19 -0.04 0.00 2.01 0.00 0.00 34.83 34.61 3dox s MET 46 CO 0.02 0.18 -0.25 0.96 -0.01 0.00 0.00 175.02 175.92 3dox s ILE 47 N 0.33 2.20 0.43 2.53 -4.36 -0.83 -4.96 121.20 116.53 3dox s ILE 47 Ca -0.17 -1.82 0.08 0.00 -0.26 0.00 0.00 60.65 58.48 3dox s ILE 47 Cb -0.17 -1.97 -0.01 0.00 1.25 0.00 0.00 42.46 41.55 3dox s ILE 47 CO 0.08 -0.01 0.41 -0.83 0.24 0.00 0.00 174.94 174.83 3dox s GLY 48 N -2.24 2.12 0.00 6.27 0.00 -1.26 -1.63 107.32 110.57 3dox s GLY 48 Ca 0.15 -1.84 0.00 0.00 0.00 0.00 0.00 44.72 43.03 3dox s GLY 48 CO 0.07 -1.69 0.00 0.61 0.00 0.00 0.00 173.10 172.09 3dox n GLY 49 N -1.61 -1.34 3.77 0.20 0.00 0.19 -4.94 105.19 101.46 3dox n GLY 49 Ca 0.04 -0.95 -0.41 0.00 0.00 0.00 0.00 46.02 44.70 3dox n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3dox s ILE 50 N -2.66 2.67 0.00 -0.61 1.01 -1.26 -1.84 121.20 118.51 3dox s ILE 50 Ca 0.00 0.66 0.00 0.00 0.00 0.00 0.00 60.65 61.31 3dox s ILE 50 Cb 0.00 -3.42 0.00 0.00 0.01 0.00 0.00 42.46 39.05 3dox s ILE 50 CO 0.00 0.15 0.00 0.61 0.00 0.00 0.00 174.94 175.70 3dox n GLY 51 N 0.76 3.03 0.00 6.18 0.00 -1.26 -1.44 105.19 112.46 3dox n GLY 51 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3dox n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dox n GLY 52 N -0.30 0.43 3.31 -0.02 0.00 -0.76 -4.06 105.19 103.78 3dox n GLY 52 Ca 0.00 -1.25 -0.18 0.00 0.00 0.00 0.00 46.02 44.59 3dox n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dox s PHE 53 N -1.41 1.60 0.02 1.61 -0.12 -1.26 -0.64 117.98 117.77 3dox s PHE 53 Ca 0.00 -0.58 0.00 0.00 -0.05 0.00 0.00 56.93 56.31 3dox s PHE 53 Cb 0.00 -0.78 -0.02 0.00 -0.63 0.00 0.00 43.02 41.60 3dox s PHE 53 CO 0.00 0.27 -0.03 0.96 -0.05 0.00 0.00 175.22 176.37 3dox s ILE 54 N -2.67 0.12 0.12 -4.49 -4.36 -0.65 -4.72 121.20 104.55 3dox s ILE 54 Ca 0.17 -0.69 -0.24 0.00 -0.26 0.00 0.00 60.65 59.64 3dox s ILE 54 Cb -0.02 -0.22 -0.07 0.00 1.25 0.00 0.00 42.46 43.40 3dox s ILE 54 CO 0.05 -0.36 0.73 -0.54 0.24 0.00 0.00 174.94 175.06 3dox s LYS 55 N -1.09 4.48 0.19 0.37 1.02 -1.26 -1.97 119.74 121.47 3dox s LYS 55 Ca -0.11 1.05 0.00 0.00 0.02 0.00 0.00 55.97 56.93 3dox s LYS 55 Cb -0.07 -3.28 -0.04 0.00 -0.52 0.00 0.00 37.83 33.91 3dox s LYS 55 CO -0.01 0.51 0.06 0.14 -0.92 0.00 0.00 175.35 175.14 3dox s VAL 56 N -0.87 0.37 -0.20 3.17 -7.23 0.18 -4.32 120.40 111.50 3dox s VAL 56 Ca 0.35 -1.97 -0.07 0.00 -1.81 0.00 0.00 61.98 58.48 3dox s VAL 56 Cb -0.22 -2.29 -0.04 0.00 0.56 0.00 0.00 36.38 34.39 3dox s VAL 56 CO 0.24 -0.27 0.06 -0.13 -0.31 0.00 0.00 175.10 174.69 3dox s ARG 57 N -4.02 3.86 -0.39 4.82 0.52 -0.06 -1.43 118.95 122.25 3dox s ARG 57 Ca 0.30 -0.39 -0.17 0.00 -0.52 0.00 0.00 55.73 54.95 3dox s ARG 57 Cb 0.07 -3.23 0.01 0.00 0.52 0.00 0.00 34.95 32.32 3dox s ARG 57 CO 0.07 0.14 0.44 -1.14 0.02 0.00 0.00 175.30 174.82 3dox s GLN 58 N 0.74 3.32 -0.24 3.54 0.74 0.46 -1.43 119.66 126.79 3dox s GLN 58 Ca 0.03 -0.55 -0.09 0.00 0.05 0.00 0.00 55.36 54.80 3dox s GLN 58 Cb -0.13 -3.90 -0.04 0.00 1.10 0.00 0.00 33.01 30.04 3dox s GLN 58 CO 0.02 -0.73 0.11 0.71 -0.55 0.00 0.00 175.29 174.85 3dox s TYR 59 N 2.17 3.18 0.22 1.67 1.51 -0.17 -1.86 117.35 124.08 3dox s TYR 59 Ca 0.13 -0.09 0.05 0.00 -1.01 0.00 0.00 57.07 56.16 3dox s TYR 59 Cb -0.17 -2.24 -0.03 0.00 -0.11 0.00 0.00 41.96 39.41 3dox s TYR 59 CO 0.13 -0.14 0.25 -0.51 -1.11 0.00 0.00 175.55 174.17 3dox s ASP 60 N 1.30 5.88 -1.46 2.29 1.01 -1.26 -0.32 116.67 124.12 3dox s ASP 60 Ca 0.06 -0.08 -0.09 0.00 0.71 0.00 0.00 52.55 53.15 3dox s ASP 60 Cb -0.15 -1.62 0.04 0.00 1.01 0.00 0.00 42.92 42.20 3dox s ASP 60 CO 0.05 -0.02 0.91 0.00 0.21 0.00 0.00 175.17 176.32 3dox n GLN 61 N -1.04 -6.01 -3.45 8.23 1.13 -1.14 -4.91 117.38 110.20 3dox n GLN 61 Ca -0.08 0.74 -0.37 0.00 -1.94 0.00 0.00 57.00 55.35 3dox n GLN 61 Cb 0.57 -5.67 -0.06 0.00 0.11 0.00 0.00 30.24 25.18 3dox n GLN 61 CO 0.00 0.00 0.00 -1.50 -1.44 0.00 0.00 177.06 174.12 3dox s ILE 62 N -3.24 5.20 0.00 5.09 2.07 0.30 -4.72 121.20 125.90 3dox s ILE 62 Ca 0.52 0.77 -0.30 0.00 -1.41 0.00 0.00 60.65 60.23 3dox s ILE 62 Cb -0.25 -3.72 -0.03 0.00 0.13 0.00 0.00 42.46 38.59 3dox s ILE 62 CO 0.65 0.42 0.99 -0.22 -1.91 0.00 0.00 174.94 174.86 3dox s LEU 63 N 0.12 4.37 0.01 8.50 2.96 -1.26 -1.76 118.68 131.61 3dox s LEU 63 Ca 0.22 1.67 0.01 0.00 -0.22 0.00 0.00 54.13 55.81 3dox s LEU 63 Cb -0.15 -3.57 -0.01 0.00 0.50 0.00 0.00 46.19 42.97 3dox s LEU 63 CO 0.09 -0.27 -0.05 -0.51 -1.32 0.00 0.00 176.35 174.29 3dox s ILE 64 N 1.02 0.35 -0.26 6.68 2.07 0.72 -4.41 121.20 127.37 3dox s ILE 64 Ca 0.52 -0.39 -0.02 0.00 -1.41 0.00 0.00 60.65 59.36 3dox s ILE 64 Cb -0.21 -0.34 0.03 0.00 0.13 0.00 0.00 42.46 42.08 3dox s ILE 64 CO 0.28 -0.03 -0.04 -0.70 -1.91 0.00 0.00 174.94 172.53 3dox s GLU 65 N -0.46 2.72 -0.44 3.50 2.12 -0.14 -0.97 118.70 125.03 3dox s GLU 65 Ca -0.02 -1.06 -0.10 0.00 0.36 0.00 0.00 54.97 54.16 3dox s GLU 65 Cb -0.04 -3.04 0.09 0.00 0.26 0.00 0.00 34.13 31.40 3dox s GLU 65 CO -0.00 -0.46 0.30 0.42 -0.54 0.00 0.00 175.26 174.98 3dox s ILE 66 N 1.30 4.29 -1.44 -3.70 1.01 0.33 -0.53 121.20 122.46 3dox s ILE 66 Ca -0.02 -1.52 -0.08 0.00 0.00 0.00 0.00 60.65 59.04 3dox s ILE 66 Cb -0.18 -3.69 0.05 0.00 0.01 0.00 0.00 42.46 38.65 3dox s ILE 66 CO -0.03 -0.61 0.85 0.00 0.00 0.00 0.00 174.94 175.15 3dox n GLY 68 N -1.66 3.03 3.68 0.00 0.00 -1.26 -5.02 105.19 103.96 3dox n GLY 68 Ca -0.11 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.50 3dox n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dox s HIS 69 N -1.79 3.48 0.25 1.61 4.02 -0.52 -5.02 115.29 117.32 3dox s HIS 69 Ca 0.00 1.36 -0.22 0.00 1.02 0.00 0.00 55.06 57.22 3dox s HIS 69 Cb 0.00 -3.03 -0.09 0.00 -1.02 0.00 0.00 32.58 28.44 3dox s HIS 69 CO 0.00 -0.17 0.80 0.15 1.02 0.00 0.00 174.74 176.54 3dox s LYS 70 N 1.85 4.39 -0.04 1.40 1.02 -1.26 -0.51 119.74 126.58 3dox s LYS 70 Ca 0.41 1.05 -0.24 0.00 0.02 0.00 0.00 55.97 57.21 3dox s LYS 70 Cb -0.17 -2.89 0.05 0.00 -0.52 0.00 0.00 37.83 34.30 3dox s LYS 70 CO 0.15 0.37 0.52 0.00 -0.92 0.00 0.00 175.35 175.48 3dox s ALA 71 N -1.52 -1.35 -0.06 5.17 0.00 -0.14 -4.83 121.76 119.04 3dox s ALA 71 Ca 0.45 0.93 0.04 0.00 0.00 0.00 0.00 51.96 53.37 3dox s ALA 71 Cb -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 23.12 22.92 3dox s ALA 71 CO 0.22 -0.32 -0.17 0.42 0.00 0.00 0.00 175.76 175.91 3dox s ILE 72 N -1.17 1.48 -0.07 0.00 1.01 -1.26 -0.20 121.20 121.00 3dox s ILE 72 Ca -0.11 -0.72 0.00 0.00 0.00 0.00 0.00 60.65 59.81 3dox s ILE 72 Cb -0.02 -1.29 0.00 0.00 0.01 0.00 0.00 42.46 41.16 3dox s ILE 72 CO 0.07 0.43 0.00 0.61 0.00 0.00 0.00 174.94 176.05 3dox n GLY 73 N 3.32 -1.05 3.76 6.18 0.00 -0.72 -4.87 105.19 111.80 3dox n GLY 73 Ca -0.19 -0.75 -0.40 0.00 0.00 0.00 0.00 46.02 44.68 3dox n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dox s THR 74 N -3.00 4.55 -0.04 2.61 2.01 -1.26 -0.54 115.64 119.98 3dox s THR 74 Ca 0.00 1.69 0.02 0.00 0.31 0.00 0.00 61.69 63.71 3dox s THR 74 Cb 0.00 -4.14 0.01 0.00 0.01 0.00 0.00 72.50 68.38 3dox s THR 74 CO 0.00 0.44 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.58 3dox s VAL 75 N -0.56 0.90 -0.12 3.82 1.01 0.57 -4.49 120.40 121.53 3dox s VAL 75 Ca 0.38 -0.40 -0.04 0.00 0.00 0.00 0.00 61.98 61.92 3dox s VAL 75 Cb -0.22 -0.82 -0.03 0.00 0.00 0.00 0.00 36.38 35.31 3dox s VAL 75 CO 0.25 0.29 0.03 -0.76 0.00 0.00 0.00 175.10 174.90 3dox s LEU 76 N 0.36 3.69 -0.16 3.92 1.43 -0.06 -1.00 118.68 126.87 3dox s LEU 76 Ca -0.07 0.14 0.01 0.00 -1.03 0.00 0.00 54.13 53.19 3dox s LEU 76 Cb -0.11 -1.88 0.01 0.00 0.03 0.00 0.00 46.19 44.24 3dox s LEU 76 CO 0.01 0.31 -0.20 -0.69 0.23 0.00 0.00 176.35 176.02 3dox s VAL 77 N -0.48 2.19 0.00 -1.59 1.01 -0.51 0.57 120.40 121.60 3dox s VAL 77 Ca 0.09 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.15 3dox s VAL 77 Cb -0.12 -1.90 0.00 0.00 0.00 0.00 0.00 36.38 34.36 3dox s VAL 77 CO 0.02 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.27 3dox n GLY 78 N 4.29 1.34 2.23 4.51 0.00 -0.55 -0.88 105.19 116.13 3dox n GLY 78 Ca -0.20 -0.85 -0.10 0.00 0.00 0.00 0.00 46.02 44.86 3dox n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3dox n PRO 79 N 0.00 1.46 -3.05 1.61 -0.04 -1.26 -3.32 135.00 130.40 3dox n PRO 79 Ca 0.00 -0.79 -0.39 0.00 -0.04 0.00 0.00 63.50 62.28 3dox n PRO 79 Cb 0.00 -1.92 -0.06 0.00 -0.04 0.00 0.00 33.50 31.48 3dox n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3dox s THR 80 N 1.91 4.52 -0.51 0.52 -1.32 -1.26 -4.93 115.64 114.57 3dox s THR 80 Ca 0.44 1.58 0.25 0.00 -1.21 0.00 0.00 61.69 62.74 3dox s THR 80 Cb 0.19 -4.08 0.26 0.00 -1.51 0.00 0.00 72.50 67.37 3dox s THR 80 CO -0.01 0.50 1.74 -0.81 -2.21 0.00 0.00 174.62 173.83 3dox n PRO 81 N 1.86 0.22 -3.76 7.08 -0.04 -1.26 -4.60 135.00 134.50 3dox n PRO 81 Ca -0.06 0.39 -0.13 0.00 -0.04 0.00 0.00 63.50 63.66 3dox n PRO 81 Cb 0.49 -1.88 -0.11 0.00 -0.04 0.00 0.00 33.50 31.97 3dox n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3dox s VAL 82 N -3.28 0.01 0.06 0.52 1.01 -1.26 -5.08 120.40 112.37 3dox s VAL 82 Ca 0.06 -0.08 -0.31 0.00 0.00 0.00 0.00 61.98 61.65 3dox s VAL 82 Cb 0.10 -0.47 -0.06 0.00 0.00 0.00 0.00 36.38 35.95 3dox s VAL 82 CO 0.45 -0.04 1.24 0.20 0.00 0.00 0.00 175.10 176.94 3dox s ASN 83 N -0.07 7.03 -0.01 3.32 0.01 -1.26 -4.73 114.94 119.22 3dox s ASN 83 Ca -0.02 2.05 0.03 0.00 -0.71 0.00 0.00 52.86 54.21 3dox s ASN 83 Cb -0.03 -2.58 -0.01 0.00 0.41 0.00 0.00 41.25 39.05 3dox s ASN 83 CO 0.01 -0.52 -0.10 0.27 -1.51 0.00 0.00 177.10 175.26 3dox s ILE 84 N 1.22 0.77 -0.35 0.60 -4.36 -0.18 -0.46 121.20 118.44 3dox s ILE 84 Ca 0.60 -0.41 -0.15 0.00 -0.26 0.00 0.00 60.65 60.43 3dox s ILE 84 Cb -0.30 -0.65 -0.01 0.00 1.25 0.00 0.00 42.46 42.75 3dox s ILE 84 CO 0.29 0.22 0.34 -0.63 0.24 0.00 0.00 174.94 175.40 3dox s ILE 85 N -0.16 5.19 0.75 8.37 -1.09 0.38 -1.75 121.20 132.89 3dox s ILE 85 Ca 0.03 -0.08 -0.03 0.00 -2.23 0.00 0.00 60.65 58.34 3dox s ILE 85 Cb -0.04 -3.83 0.14 0.00 -1.58 0.00 0.00 42.46 37.14 3dox s ILE 85 CO -0.00 -0.12 1.04 -0.83 -1.23 0.00 0.00 174.94 173.80 3dox s GLY 86 N 1.74 1.76 0.49 6.18 0.00 -1.09 -1.44 107.32 114.95 3dox s GLY 86 Ca 0.10 -1.64 0.20 0.00 0.00 0.00 0.00 44.72 43.38 3dox s GLY 86 CO 0.12 -1.05 2.00 3.21 0.00 0.00 0.00 173.10 177.38 3dox h ARG 87 N -0.68 0.18 -0.61 2.90 3.08 -0.71 -1.02 114.38 117.51 3dox h ARG 87 Ca -0.38 -0.01 0.16 0.00 0.07 0.00 0.00 59.98 59.82 3dox h ARG 87 Cb 1.26 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 31.24 3dox h ARG 87 CO 0.40 0.12 0.43 -2.95 -1.07 0.00 0.00 179.97 176.90 3dox h ASN 88 N 0.18 0.13 0.00 7.04 -1.07 -1.71 -2.11 115.58 118.04 3dox h ASN 88 Ca 0.25 0.01 -0.30 0.00 0.07 0.00 0.00 56.30 56.32 3dox h ASN 88 Cb 0.75 -0.02 -0.06 0.00 -2.07 0.00 0.00 38.32 36.92 3dox h ASN 88 CO -0.04 0.07 -2.14 0.18 0.07 0.00 0.00 177.43 175.57 3dox n LEU 89 N -4.41 0.14 -0.30 6.14 4.77 -0.51 -4.34 117.00 118.49 3dox n LEU 89 Ca 0.11 -0.01 0.03 0.00 -0.03 0.00 0.00 56.01 56.12 3dox n LEU 89 Cb 0.59 0.36 0.23 0.00 -2.33 0.00 0.00 43.42 42.27 3dox n LEU 89 CO 0.36 0.43 1.25 -0.07 -1.33 0.00 0.00 177.39 178.03 3dox h LEU 90 N 0.00 0.92 -1.06 2.23 3.38 -0.86 -1.28 115.31 118.63 3dox h LEU 90 Ca -0.45 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.46 3dox h LEU 90 Cb 2.01 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 42.54 3dox h LEU 90 CO 0.02 0.61 -0.02 0.71 0.09 0.00 0.00 178.44 179.85 3dox h THR 91 N 1.05 1.22 0.00 0.22 1.35 -1.61 -1.30 112.91 113.85 3dox h THR 91 Ca 0.37 -0.92 -0.03 0.00 -0.55 0.00 0.00 66.41 65.28 3dox h THR 91 Cb 0.13 0.94 -0.00 0.00 -1.73 0.00 0.00 68.15 67.49 3dox h THR 91 CO -0.13 0.32 -0.15 1.56 -0.25 0.00 0.00 175.52 176.87 3dox h GLN 92 N 0.61 0.00 -0.51 4.72 4.20 -1.43 -2.30 115.11 120.39 3dox h GLN 92 Ca 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.79 3dox h GLN 92 Cb 0.41 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.16 3dox h GLN 92 CO 0.02 0.15 0.05 0.44 -0.67 0.00 0.00 178.83 178.82 3dox n ILE 93 N -3.91 2.66 -3.08 2.54 -5.35 -0.97 -4.94 119.36 106.31 3dox n ILE 93 Ca -0.02 -1.64 -0.23 0.00 -0.27 0.00 0.00 62.75 60.60 3dox n ILE 93 Cb 0.24 -0.29 0.04 0.00 -1.74 0.00 0.00 39.64 37.90 3dox n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3dox n GLY 94 N 0.09 -0.53 3.73 3.28 0.00 -0.87 -4.80 105.19 106.10 3dox n GLY 94 Ca 0.29 0.15 -0.41 0.00 0.00 0.00 0.00 46.02 46.04 3dox n GLY 94 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3dox s MET 95 N -5.77 4.51 0.06 1.61 0.00 -0.53 -4.40 119.30 114.79 3dox s MET 95 Ca 0.33 1.77 0.02 0.00 0.00 0.00 0.00 55.69 57.81 3dox s MET 95 Cb -0.15 -3.29 -0.03 0.00 0.00 0.00 0.00 34.83 31.36 3dox s MET 95 CO 0.41 -0.08 -0.07 0.95 0.00 0.00 0.00 175.02 176.24 3dox s THR 96 N 0.25 0.57 -0.15 10.11 -4.23 0.01 -3.96 115.64 118.23 3dox s THR 96 Ca 0.53 -1.41 -0.05 0.00 -1.18 0.00 0.00 61.69 59.58 3dox s THR 96 Cb -0.30 -1.02 -0.04 0.00 1.34 0.00 0.00 72.50 72.49 3dox s THR 96 CO 0.33 -0.58 0.03 -0.76 -0.54 0.00 0.00 174.62 173.10 3dox s LEU 97 N -2.15 3.68 -0.07 4.79 1.43 0.92 -0.95 118.68 126.33 3dox s LEU 97 Ca -0.02 0.07 0.03 0.00 -1.03 0.00 0.00 54.13 53.19 3dox s LEU 97 Cb -0.04 -1.90 0.01 0.00 0.03 0.00 0.00 46.19 44.29 3dox s LEU 97 CO -0.02 0.23 -0.15 0.20 0.23 0.00 0.00 176.35 176.84 3dox s ASN 98 N 0.01 2.09 0.00 2.29 0.01 0.32 0.41 114.94 120.07 3dox s ASN 98 Ca 0.04 -0.36 0.00 0.00 -0.71 0.00 0.00 52.86 51.84 3dox s ASN 98 Cb -0.12 -0.87 0.00 0.00 0.41 0.00 0.00 41.25 40.67 3dox s ASN 98 CO 0.01 0.09 0.00 2.22 -1.51 0.00 0.00 177.10 177.91 3dox n PHE 99 N 3.59 0.00 -1.43 2.20 1.16 -1.26 0.10 117.46 121.82 3dox n PHE 99 Ca -0.21 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.37 3dox n PHE 99 Cb 0.52 0.08 0.00 0.00 -1.61 0.00 0.00 39.48 38.47 3dox n PHE 99 CO 0.00 0.00 0.00 -2.30 -1.87 0.00 0.00 176.76 172.59 3dox n PRO 1001N 0.00 0.00 -3.65 3.97 -0.02 -1.26 -5.02 135.00 129.02 3dox n PRO 1001Ca 0.00 0.48 -0.33 0.00 -2.02 0.00 0.00 63.50 61.62 3dox n PRO 1001Cb 0.32 -1.43 -0.05 0.00 -0.02 0.00 0.00 33.50 32.32 3dox n PRO 1001CO 0.00 0.00 0.00 -1.14 1.98 0.00 0.00 175.50 176.34 3dox s GLN 1002N -1.18 3.66 -0.05 -0.52 0.74 -1.26 -4.99 119.66 116.07 3dox s GLN 1002Ca 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 55.36 55.41 3dox s GLN 1002Cb 0.00 -2.96 0.03 0.00 1.10 0.00 0.00 33.01 31.18 3dox s GLN 1002CO 0.00 0.54 0.02 0.08 -0.55 0.00 0.00 175.29 175.38 3dox s VAL 1003N -1.48 0.14 0.81 1.34 1.01 0.17 -4.97 120.40 117.41 3dox s VAL 1003Ca 0.35 0.22 -0.12 0.00 0.00 0.00 0.00 61.98 62.43 3dox s VAL 1003Cb -0.13 -0.31 0.09 0.00 0.00 0.00 0.00 36.38 36.03 3dox s VAL 1003CO 0.20 0.19 1.17 0.42 0.00 0.00 0.00 175.10 177.09 3dox s THR 1004N 1.70 2.03 -0.24 3.92 -4.23 -1.26 -0.06 115.64 117.51 3dox s THR 1004Ca -0.00 -0.03 0.12 0.00 -1.18 0.00 0.00 61.69 60.60 3dox s THR 1004Cb -0.13 -3.00 0.47 0.00 1.34 0.00 0.00 72.50 71.19 3dox s THR 1004CO -0.03 0.00 1.38 0.18 -0.54 0.00 0.00 174.62 175.61 3dox n LEU 1005N -3.31 3.66 0.25 4.79 4.77 -1.25 -4.55 117.00 121.35 3dox n LEU 1005Ca 0.09 -3.56 0.14 0.00 -0.03 0.00 0.00 56.01 52.65 3dox n LEU 1005Cb 0.61 -0.58 0.57 0.00 -2.33 0.00 0.00 43.42 41.69 3dox n LEU 1005CO 0.56 1.09 0.91 -0.50 -1.33 0.00 0.00 177.39 178.12 3dox h TRP 1006N 1.04 0.00 -2.74 -1.77 4.06 -1.93 -3.44 115.95 111.18 3dox h TRP 1006Ca 0.12 0.00 -0.48 0.00 2.06 0.00 0.00 58.89 60.59 3dox h TRP 1006Cb 1.44 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.46 3dox h TRP 1006CO 0.76 0.09 -0.70 -0.65 -3.56 0.00 0.00 178.44 174.38 3dox s GLN 1007N -3.64 1.47 0.25 0.49 -0.21 -1.26 -5.10 119.66 111.65 3dox s GLN 1007Ca 0.01 -1.71 -0.31 0.00 0.02 0.00 0.00 55.36 53.38 3dox s GLN 1007Cb 0.09 -1.15 -0.11 0.00 1.00 0.00 0.00 33.01 32.84 3dox s GLN 1007CO 0.59 0.10 1.62 1.03 -2.12 0.00 0.00 175.29 176.51 3dox s ARG 1008N -3.69 4.15 -1.25 2.91 0.52 -1.26 -4.85 118.95 115.47 3dox s ARG 1008Ca 0.27 2.54 -0.20 0.00 -0.52 0.00 0.00 55.73 57.82 3dox s ARG 1008Cb 0.02 -3.06 0.02 0.00 0.52 0.00 0.00 34.95 32.45 3dox s ARG 1008CO 0.10 -0.65 1.79 -1.25 0.02 0.00 0.00 175.30 175.31 3dox s PRO 1009N 0.25 3.52 0.24 3.54 0.04 -1.26 -4.95 135.00 136.38 3dox s PRO 1009Ca 0.67 -1.70 -0.12 0.00 0.04 0.00 0.00 61.00 59.89 3dox s PRO 1009Cb -0.47 -5.44 -0.08 0.00 0.04 0.00 0.00 34.50 28.55 3dox s PRO 1009CO 0.40 -2.77 0.61 -0.51 0.04 0.00 0.00 177.00 174.76 3dox s LEU 1010N 6.31 4.17 0.08 -3.56 1.43 -1.26 -1.04 118.68 124.81 3dox s LEU 1010Ca 0.58 1.06 -0.00 0.00 -1.03 0.00 0.00 54.13 54.74 3dox s LEU 1010Cb 0.02 -3.73 -0.04 0.00 0.03 0.00 0.00 46.19 42.47 3dox s LEU 1010CO 0.09 -0.08 -0.03 0.68 0.23 0.00 0.00 176.35 177.24 3dox s VAL 1011N -1.80 0.36 -0.15 -1.59 -7.23 0.25 -4.94 120.40 105.30 3dox s VAL 1011Ca 0.48 -1.87 -0.11 0.00 -1.81 0.00 0.00 61.98 58.67 3dox s VAL 1011Cb -0.12 -1.66 -0.05 0.00 0.56 0.00 0.00 36.38 35.12 3dox s VAL 1011CO 0.20 -0.87 0.22 -0.89 -0.31 0.00 0.00 175.10 173.44 3dox s THR 1012N -3.84 5.36 0.17 5.32 2.01 -1.26 -1.06 115.64 122.33 3dox s THR 1012Ca 0.11 0.39 0.08 0.00 0.31 0.00 0.00 61.69 62.58 3dox s THR 1012Cb 0.07 -3.54 -0.04 0.00 0.01 0.00 0.00 72.50 69.00 3dox s THR 1012CO -0.06 0.47 -0.16 0.27 -0.69 0.00 0.00 174.62 174.44 3dox s ILE 1013N -0.01 1.68 -0.11 1.82 -4.36 0.74 -0.64 121.20 120.33 3dox s ILE 1013Ca 0.14 -1.96 0.00 0.00 -0.26 0.00 0.00 60.65 58.57 3dox s ILE 1013Cb -0.12 -1.84 0.02 0.00 1.25 0.00 0.00 42.46 41.77 3dox s ILE 1013CO 0.03 -0.42 -0.11 -0.75 0.24 0.00 0.00 174.94 173.93 3dox s LYS 1014N -3.03 1.82 -0.15 0.37 2.20 0.03 -1.07 119.74 119.91 3dox s LYS 1014Ca 0.16 -0.39 -0.14 0.00 -0.36 0.00 0.00 55.97 55.25 3dox s LYS 1014Cb -0.04 -1.72 0.04 0.00 -1.51 0.00 0.00 37.83 34.60 3dox s LYS 1014CO 0.06 -0.19 0.41 -1.50 -0.36 0.00 0.00 175.35 173.77 3dox s ILE 1015N 1.40 -0.00 -1.83 5.43 2.07 -0.20 -1.31 121.20 126.76 3dox s ILE 1015Ca 0.00 0.01 0.00 0.00 -1.41 0.00 0.00 60.65 59.25 3dox s ILE 1015Cb -0.13 -0.57 0.00 0.00 0.13 0.00 0.00 42.46 41.88 3dox s ILE 1015CO -0.06 0.00 0.00 0.61 -1.91 0.00 0.00 174.94 173.58 3dox n GLY 1016N 2.98 0.34 2.94 1.50 0.00 -1.26 -0.95 105.19 110.73 3dox n GLY 1016Ca -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.83 3dox n GLY 1016CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dox n GLY 1017N -0.86 0.75 3.66 -0.02 0.00 -1.26 -4.96 105.19 102.51 3dox n GLY 1017Ca -0.22 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.51 3dox n GLY 1017CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dox s GLN 1018N -0.19 2.44 -0.15 1.61 -0.21 -0.13 -5.12 119.66 117.91 3dox s GLN 1018Ca 0.00 -0.95 -0.07 0.00 0.02 0.00 0.00 55.36 54.36 3dox s GLN 1018Cb 0.00 -2.45 -0.04 0.00 1.00 0.00 0.00 33.01 31.52 3dox s GLN 1018CO 0.00 0.51 0.10 -0.51 -2.12 0.00 0.00 175.29 173.26 3dox s LEU 1019N -2.50 4.08 0.21 2.90 1.43 -1.26 -1.03 118.68 122.51 3dox s LEU 1019Ca 0.26 0.26 -0.09 0.00 -1.03 0.00 0.00 54.13 53.53 3dox s LEU 1019Cb -0.11 -2.01 -0.01 0.00 0.03 0.00 0.00 46.19 44.09 3dox s LEU 1019CO 0.18 0.29 0.33 -0.54 0.23 0.00 0.00 176.35 176.84 3dox s LYS 1020N -0.32 1.33 -0.03 1.70 1.02 -0.23 -4.99 119.74 118.21 3dox s LYS 1020Ca 0.10 -1.30 0.01 0.00 0.02 0.00 0.00 55.97 54.80 3dox s LYS 1020Cb -0.12 0.39 -0.03 0.00 -0.52 0.00 0.00 37.83 37.55 3dox s LYS 1020CO 0.01 -0.51 -0.02 -1.21 -0.92 0.00 0.00 175.35 172.71 3dox s GLU 1021N -4.03 2.80 0.07 1.68 2.02 -1.26 -0.18 118.70 119.80 3dox s GLU 1021Ca 0.24 -0.56 -0.03 0.00 0.02 0.00 0.00 54.97 54.64 3dox s GLU 1021Cb 0.02 -2.67 -0.03 0.00 0.10 0.00 0.00 34.13 31.56 3dox s GLU 1021CO 0.06 0.65 0.03 0.00 0.02 0.00 0.00 175.26 176.02 3dox s ALA 1022N -0.97 0.39 -0.23 5.21 0.00 -0.23 -4.63 121.76 121.31 3dox s ALA 1022Ca 0.16 -1.12 -0.10 0.00 0.00 0.00 0.00 51.96 50.91 3dox s ALA 1022Cb -0.11 0.40 -0.05 0.00 0.00 0.00 0.00 23.12 23.35 3dox s ALA 1022CO 0.06 -0.42 0.15 -1.17 0.00 0.00 0.00 175.76 174.38 3dox s LEU 1023N -2.92 4.09 -0.40 0.00 2.96 0.10 -0.59 118.68 121.92 3dox s LEU 1023Ca 0.09 0.12 -0.29 0.00 -0.22 0.00 0.00 54.13 53.83 3dox s LEU 1023Cb 0.07 -2.09 0.01 0.00 0.50 0.00 0.00 46.19 44.68 3dox s LEU 1023CO -0.09 0.08 1.44 -0.76 -1.32 0.00 0.00 176.35 175.71 3dox s LEU 1024N 0.95 3.59 -0.45 -0.68 1.43 -0.21 -0.27 118.68 123.04 3dox s LEU 1024Ca 0.07 0.88 0.00 0.00 -1.03 0.00 0.00 54.13 54.05 3dox s LEU 1024Cb -0.13 -3.54 0.12 0.00 0.03 0.00 0.00 46.19 42.67 3dox s LEU 1024CO 0.03 -1.44 0.21 -0.62 0.23 0.00 0.00 176.35 174.77 3dox s ASP 1025N 4.06 4.98 0.45 2.29 -1.08 -0.54 -3.88 116.67 122.95 3dox s ASP 1025Ca 0.63 -2.37 0.31 0.00 -0.52 0.00 0.00 52.55 50.59 3dox s ASP 1025Cb -0.14 -1.75 1.41 0.00 -1.46 0.00 0.00 42.92 40.97 3dox s ASP 1025CO 0.32 -0.42 1.92 0.71 0.52 0.00 0.00 175.17 178.22 3dox h THR 1026N 6.10 0.00 -0.00 1.71 1.35 -1.83 -2.21 112.91 118.03 3dox h THR 1026Ca -0.08 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 3dox h THR 1026Cb 1.00 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 68.51 3dox h THR 1026CO 0.65 0.00 -0.21 0.61 -0.25 0.00 0.00 175.52 176.32 3dox n GLY 1027N -0.38 -1.07 3.67 5.82 0.00 -1.25 -4.60 105.19 107.38 3dox n GLY 1027Ca 0.00 -0.28 -0.35 0.00 0.00 0.00 0.00 46.02 45.39 3dox n GLY 1027CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dox s ALA 1028N -2.71 3.52 0.12 4.61 0.00 -0.83 -4.98 121.76 121.50 3dox s ALA 1028Ca 0.21 -0.75 -0.10 0.00 0.00 0.00 0.00 51.96 51.32 3dox s ALA 1028Cb 0.19 -2.06 -0.11 0.00 0.00 0.00 0.00 23.12 21.15 3dox s ALA 1028CO 0.55 0.11 1.33 -0.44 0.00 0.00 0.00 175.76 177.31 3dox h ASP 1029N 6.82 0.84 -1.64 0.00 3.45 -1.87 0.24 116.42 124.26 3dox h ASP 1029Ca -0.39 -0.55 -0.54 0.00 0.43 0.00 0.00 57.03 55.99 3dox h ASP 1029Cb 1.16 -0.25 -0.06 0.00 -0.56 0.00 0.00 39.33 39.62 3dox h ASP 1029CO 0.72 1.34 -0.46 -1.81 -1.57 0.00 0.00 179.24 177.45 3dox s ASP 1030N -7.09 4.71 -0.21 6.45 -0.00 -1.26 -2.46 116.67 116.81 3dox s ASP 1030Ca -0.09 -0.89 -0.08 0.00 -0.00 0.00 0.00 52.55 51.48 3dox s ASP 1030Cb 0.09 -0.58 -0.04 0.00 -0.00 0.00 0.00 42.92 42.39 3dox s ASP 1030CO 0.89 -0.52 0.10 -0.89 -0.00 0.00 0.00 175.17 174.75 3dox s THR 1031N -2.51 4.89 -0.09 -1.27 2.01 -1.26 -2.82 115.64 114.58 3dox s THR 1031Ca 0.43 0.01 0.01 0.00 0.31 0.00 0.00 61.69 62.45 3dox s THR 1031Cb 0.00 -3.25 0.02 0.00 0.01 0.00 0.00 72.50 69.28 3dox s THR 1031CO 0.24 0.40 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.77 3dox s VAL 1032N 0.85 1.15 0.12 3.82 1.01 -0.48 -1.34 120.40 125.53 3dox s VAL 1032Ca 0.05 -0.43 0.10 0.00 0.00 0.00 0.00 61.98 61.70 3dox s VAL 1032Cb -0.13 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 35.11 3dox s VAL 1032CO 0.02 0.38 -0.22 -0.76 0.00 0.00 0.00 175.10 174.52 3dox s LEU 1033N 1.17 2.51 0.71 3.92 1.43 0.10 -0.44 118.68 128.09 3dox s LEU 1033Ca -0.05 -0.65 -0.15 0.00 -1.03 0.00 0.00 54.13 52.25 3dox s LEU 1033Cb -0.14 -1.39 0.03 0.00 0.03 0.00 0.00 46.19 44.72 3dox s LEU 1033CO -0.03 0.18 1.20 -1.61 0.23 0.00 0.00 176.35 176.32 3dox s GLU 1034N -2.10 2.28 0.05 1.70 2.02 -1.26 -1.34 118.70 120.06 3dox s GLU 1034Ca 0.16 1.73 -0.37 0.00 0.02 0.00 0.00 54.97 56.50 3dox s GLU 1034Cb -0.10 -1.85 -0.19 0.00 0.10 0.00 0.00 34.13 32.08 3dox s GLU 1034CO 0.08 -1.72 0.98 -1.91 0.02 0.00 0.00 175.26 172.71 3dox n GLU 1035N -2.59 0.08 -3.60 1.61 4.07 -1.20 -4.63 120.64 114.38 3dox n GLU 1035Ca 0.13 0.03 -0.09 0.00 -0.06 0.00 0.00 57.16 57.17 3dox n GLU 1035Cb 0.50 -1.44 -0.02 0.00 -0.06 0.00 0.00 31.44 30.42 3dox n GLU 1035CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3dox s MET 1036N -0.18 1.35 -0.31 5.31 0.23 -1.26 -5.03 119.30 119.40 3dox s MET 1036Ca 0.85 -0.62 -0.28 0.00 -1.03 0.00 0.00 55.69 54.62 3dox s MET 1036Cb -1.18 0.54 0.01 0.00 -1.53 0.00 0.00 34.83 32.67 3dox s MET 1036CO 0.56 -0.60 1.00 0.45 -2.03 0.00 0.00 175.02 174.41 3dox s SER 1037N -2.78 6.88 -0.03 -1.18 0.15 -1.26 -5.03 113.70 110.44 3dox s SER 1037Ca 0.06 0.97 0.04 0.00 0.70 0.00 0.00 55.95 57.72 3dox s SER 1037Cb -0.03 -2.51 -0.00 0.00 -1.71 0.00 0.00 66.02 61.77 3dox s SER 1037CO -0.05 -0.81 -0.16 -0.22 1.20 0.00 0.00 173.24 173.21 3dox s LEU 1038N 3.46 1.92 0.54 3.45 2.96 -1.26 -4.85 118.68 124.90 3dox s LEU 1038Ca 0.42 -0.31 -0.18 0.00 -0.22 0.00 0.00 54.13 53.84 3dox s LEU 1038Cb -0.13 -0.87 -0.06 0.00 0.50 0.00 0.00 46.19 45.63 3dox s LEU 1038CO 0.14 0.15 1.04 -2.16 -1.32 0.00 0.00 176.35 174.20 3dox s PRO 1039N -0.03 3.56 0.08 0.98 0.04 -1.26 -4.94 135.00 133.43 3dox s PRO 1039Ca -0.01 1.24 0.00 0.00 0.04 0.00 0.00 61.00 62.26 3dox s PRO 1039Cb -0.10 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.38 3dox s PRO 1039CO 0.01 -0.61 0.00 0.41 0.04 0.00 0.00 177.00 176.85 3dox n GLY 1040N -0.76 -2.96 3.92 0.56 0.00 -1.26 -5.01 105.19 99.68 3dox n GLY 1040Ca 0.09 -1.99 -0.28 0.00 0.00 0.00 0.00 46.02 43.83 3dox n GLY 1040CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3dox s ARG 1041N -0.52 3.54 0.13 1.61 3.52 -1.26 -5.12 118.95 120.85 3dox s ARG 1041Ca 0.00 -0.29 -0.01 0.00 -0.13 0.00 0.00 55.73 55.30 3dox s ARG 1041Cb 0.00 -2.82 -0.04 0.00 -1.56 0.00 0.00 34.95 30.53 3dox s ARG 1041CO 0.00 0.39 0.06 1.67 -0.81 0.00 0.00 175.30 176.60 3dox s TRP 1042N -1.87 0.87 -0.04 5.12 1.48 -1.26 -4.63 118.94 118.61 3dox s TRP 1042Ca 0.39 -1.23 0.04 0.00 -1.06 0.00 0.00 56.10 54.23 3dox s TRP 1042Cb -0.11 -0.48 -0.00 0.00 -1.16 0.00 0.00 33.47 31.71 3dox s TRP 1042CO 0.29 -0.52 -0.15 0.15 -4.06 0.00 0.00 176.95 172.67 3dox s LYS 1043N -4.05 1.49 0.41 3.25 1.02 -0.76 -4.90 119.74 116.20 3dox s LYS 1043Ca 0.24 -0.51 -0.25 0.00 0.02 0.00 0.00 55.97 55.47 3dox s LYS 1043Cb 0.07 -1.32 -0.10 0.00 -0.52 0.00 0.00 37.83 35.96 3dox s LYS 1043CO 0.02 0.21 1.19 -2.30 -0.92 0.00 0.00 175.35 173.55 3dox n PRO 1044N 3.15 1.76 -3.57 -1.68 -0.02 -1.26 -1.94 135.00 131.44 3dox n PRO 1044Ca -0.18 0.63 -0.14 0.00 -2.02 0.00 0.00 63.50 61.79 3dox n PRO 1044Cb 0.53 -2.26 -0.06 0.00 -0.02 0.00 0.00 33.50 31.70 3dox n PRO 1044CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dox s LYS 1045N -2.10 0.80 0.01 -0.52 2.20 -0.94 -4.87 119.74 114.32 3dox s LYS 1045Ca 0.61 0.35 0.07 0.00 -0.36 0.00 0.00 55.97 56.64 3dox s LYS 1045Cb -0.54 0.38 -0.03 0.00 -1.51 0.00 0.00 37.83 36.13 3dox s LYS 1045CO 0.58 -0.22 -0.21 -1.64 -0.36 0.00 0.00 175.35 173.51 3dox s MET 1046N -0.79 2.12 0.04 4.03 -1.94 -1.26 -0.15 119.30 121.34 3dox s MET 1046Ca -0.05 -0.93 0.04 0.00 -1.71 0.00 0.00 55.69 53.04 3dox s MET 1046Cb -0.01 -2.16 -0.02 0.00 2.01 0.00 0.00 34.83 34.65 3dox s MET 1046CO 0.04 0.56 -0.11 0.96 -0.01 0.00 0.00 175.02 176.46 3dox s ILE 1047N -0.79 0.83 0.49 2.53 -4.36 -0.89 -4.98 121.20 114.03 3dox s ILE 1047Ca 0.12 -0.93 0.06 0.00 -0.26 0.00 0.00 60.65 59.64 3dox s ILE 1047Cb -0.10 -0.79 0.03 0.00 1.25 0.00 0.00 42.46 42.85 3dox s ILE 1047CO 0.02 -0.12 0.67 -0.83 0.24 0.00 0.00 174.94 174.93 3dox s GLY 1048N -1.18 1.88 0.00 6.27 0.00 -1.26 -1.25 107.32 111.78 3dox s GLY 1048Ca -0.02 -1.68 0.00 0.00 0.00 0.00 0.00 44.72 43.01 3dox s GLY 1048CO 0.01 -1.41 0.00 0.61 0.00 0.00 0.00 173.10 172.31 3dox n GLY 1049N -2.07 1.49 0.26 0.20 0.00 0.31 -4.92 105.19 100.45 3dox n GLY 1049Ca 0.10 -0.93 0.01 0.00 0.00 0.00 0.00 46.02 45.20 3dox n GLY 1049CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3dox h ILE 1050N 0.96 0.81 -0.12 -0.61 1.08 -1.87 -2.52 117.51 115.23 3dox h ILE 1050Ca 0.00 -0.18 0.00 0.00 -0.39 0.00 0.00 64.86 64.29 3dox h ILE 1050Cb 0.00 0.23 0.00 0.00 -3.07 0.00 0.00 36.82 33.98 3dox h ILE 1050CO 0.00 0.10 0.00 0.61 -0.69 0.00 0.00 178.15 178.17 3dox n GLY 1051N -1.30 0.34 0.00 5.37 0.00 -0.52 -4.73 105.19 104.34 3dox n GLY 1051Ca 0.11 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.66 3dox n GLY 1051CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dox n GLY 1052N 1.19 0.35 3.28 -0.02 0.00 -0.95 -3.81 105.19 105.24 3dox n GLY 1052Ca 0.17 -1.34 -0.17 0.00 0.00 0.00 0.00 46.02 44.68 3dox n GLY 1052CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3dox s PHE 1053N -1.29 1.49 0.04 1.61 0.40 -1.26 0.11 117.98 119.07 3dox s PHE 1053Ca 0.00 -0.62 0.02 0.00 -0.60 0.00 0.00 56.93 55.73 3dox s PHE 1053Cb 0.00 -0.74 -0.02 0.00 0.51 0.00 0.00 43.02 42.77 3dox s PHE 1053CO 0.00 0.21 -0.07 0.96 0.70 0.00 0.00 175.22 177.02 3dox s ILE 1054N -2.77 0.44 0.02 0.64 -4.36 -0.38 -4.53 121.20 110.26 3dox s ILE 1054Ca 0.16 -1.03 -0.23 0.00 -0.26 0.00 0.00 60.65 59.30 3dox s ILE 1054Cb -0.01 -0.52 -0.05 0.00 1.25 0.00 0.00 42.46 43.12 3dox s ILE 1054CO 0.04 -0.41 0.68 -0.54 0.24 0.00 0.00 174.94 174.95 3dox s LYS 1055N -1.54 4.40 0.15 0.37 1.02 -1.26 -2.09 119.74 120.79 3dox s LYS 1055Ca -0.11 0.90 0.02 0.00 0.02 0.00 0.00 55.97 56.80 3dox s LYS 1055Cb -0.10 -3.35 -0.04 0.00 -0.52 0.00 0.00 37.83 33.82 3dox s LYS 1055CO 0.00 0.34 -0.03 0.14 -0.92 0.00 0.00 175.35 174.88 3dox s VAL 1056N -0.17 0.73 -0.23 3.17 -7.23 0.78 -4.28 120.40 113.17 3dox s VAL 1056Ca 0.35 -1.97 -0.10 0.00 -1.81 0.00 0.00 61.98 58.45 3dox s VAL 1056Cb -0.19 -1.95 -0.05 0.00 0.56 0.00 0.00 36.38 34.75 3dox s VAL 1056CO 0.20 -0.63 0.14 -0.13 -0.31 0.00 0.00 175.10 174.36 3dox s ARG 1057N -3.87 4.01 -0.25 4.82 0.52 0.12 -2.22 118.95 122.08 3dox s ARG 1057Ca 0.19 -0.31 -0.13 0.00 -0.52 0.00 0.00 55.73 54.97 3dox s ARG 1057Cb 0.05 -3.47 -0.04 0.00 0.52 0.00 0.00 34.95 32.01 3dox s ARG 1057CO 0.01 0.06 0.28 -1.14 0.02 0.00 0.00 175.30 174.52 3dox s GLN 1058N 1.04 4.05 -0.14 3.54 0.74 -0.82 -0.58 119.66 127.49 3dox s GLN 1058Ca 0.07 -0.09 -0.00 0.00 0.05 0.00 0.00 55.36 55.38 3dox s GLN 1058Cb -0.14 -3.60 -0.01 0.00 1.10 0.00 0.00 33.01 30.37 3dox s GLN 1058CO 0.04 -0.11 -0.13 0.71 -0.55 0.00 0.00 175.29 175.25 3dox s TYR 1059N 1.55 2.81 0.37 1.67 1.51 -0.11 -1.83 117.35 123.32 3dox s TYR 1059Ca 0.12 -0.76 0.07 0.00 -1.01 0.00 0.00 57.07 55.50 3dox s TYR 1059Cb -0.15 -1.87 -0.00 0.00 -0.11 0.00 0.00 41.96 39.83 3dox s TYR 1059CO 0.08 -0.29 0.51 -0.51 -1.11 0.00 0.00 175.55 174.23 3dox s ASP 1060N 0.52 5.81 -1.50 2.29 1.11 -1.26 -0.50 116.67 123.13 3dox s ASP 1060Ca -0.09 -0.30 -0.04 0.00 0.18 0.00 0.00 52.55 52.30 3dox s ASP 1060Cb -0.16 -0.96 0.03 0.00 1.07 0.00 0.00 42.92 42.90 3dox s ASP 1060CO 0.04 -0.58 0.37 0.00 1.18 0.00 0.00 175.17 176.18 3dox n GLN 1061N -1.73 -2.58 -3.63 8.23 1.13 -1.18 -4.90 117.38 112.71 3dox n GLN 1061Ca 0.04 0.31 -0.36 0.00 -1.94 0.00 0.00 57.00 55.04 3dox n GLN 1061Cb 0.59 -4.37 -0.08 0.00 0.11 0.00 0.00 30.24 26.48 3dox n GLN 1061CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3dox s ILE 1062N -3.95 5.35 -0.04 5.09 -1.09 0.06 -4.80 121.20 121.83 3dox s ILE 1062Ca 0.14 0.30 -0.30 0.00 -2.23 0.00 0.00 60.65 58.56 3dox s ILE 1062Cb -0.08 -3.54 -0.02 0.00 -1.58 0.00 0.00 42.46 37.24 3dox s ILE 1062CO 0.93 0.37 1.00 -0.22 -1.23 0.00 0.00 174.94 175.80 3dox s LEU 1063N 0.76 4.32 0.00 2.97 2.96 -1.26 -2.02 118.68 126.42 3dox s LEU 1063Ca 0.10 1.63 0.01 0.00 -0.22 0.00 0.00 54.13 55.66 3dox s LEU 1063Cb -0.13 -3.56 -0.00 0.00 0.50 0.00 0.00 46.19 42.99 3dox s LEU 1063CO 0.03 -0.35 -0.04 -0.51 -1.32 0.00 0.00 176.35 174.16 3dox s ILE 1064N 1.41 0.27 -0.19 6.68 2.07 0.66 -4.49 121.20 127.62 3dox s ILE 1064Ca 0.51 -0.22 -0.03 0.00 -1.41 0.00 0.00 60.65 59.50 3dox s ILE 1064Cb -0.20 -0.25 -0.01 0.00 0.13 0.00 0.00 42.46 42.13 3dox s ILE 1064CO 0.24 0.03 -0.06 -1.61 -1.91 0.00 0.00 174.94 171.63 3dox s GLU 1065N -0.21 3.44 -0.32 3.50 2.02 -0.42 -0.60 118.70 126.11 3dox s GLU 1065Ca 0.00 -0.61 -0.00 0.00 0.02 0.00 0.00 54.97 54.37 3dox s GLU 1065Cb -0.02 -2.91 0.07 0.00 0.10 0.00 0.00 34.13 31.37 3dox s GLU 1065CO -0.00 -0.01 0.03 0.42 0.02 0.00 0.00 175.26 175.71 3dox s ILE 1066N 0.99 2.79 -1.36 -1.63 1.01 0.12 -0.79 121.20 122.33 3dox s ILE 1066Ca -0.00 -1.71 -0.00 0.00 0.00 0.00 0.00 60.65 58.94 3dox s ILE 1066Cb -0.15 -2.74 -0.00 0.00 0.01 0.00 0.00 42.46 39.58 3dox s ILE 1066CO 0.00 -0.28 0.52 0.00 0.00 0.00 0.00 174.94 175.18 3dox n GLY 1068N -1.84 2.99 3.68 0.00 0.00 -1.26 -5.01 105.19 103.75 3dox n GLY 1068Ca -0.30 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.33 3dox n GLY 1068CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dox s HIS 1069N -1.73 3.42 0.16 1.61 4.02 -0.46 -5.04 115.29 117.27 3dox s HIS 1069Ca 0.00 0.80 -0.22 0.00 1.02 0.00 0.00 55.06 56.66 3dox s HIS 1069Cb 0.00 -2.62 -0.08 0.00 -1.02 0.00 0.00 32.58 28.87 3dox s HIS 1069CO 0.00 0.00 0.72 0.15 1.02 0.00 0.00 174.74 176.63 3dox s LYS 1070N 1.26 4.39 0.07 1.40 1.02 -1.26 0.13 119.74 126.75 3dox s LYS 1070Ca 0.24 0.98 -0.13 0.00 0.02 0.00 0.00 55.97 57.08 3dox s LYS 1070Cb -0.15 -3.14 0.02 0.00 -0.52 0.00 0.00 37.83 34.04 3dox s LYS 1070CO 0.10 0.53 0.30 0.00 -0.92 0.00 0.00 175.35 175.36 3dox s ALA 1071N -1.26 -0.63 -0.03 5.17 0.00 0.23 -4.85 121.76 120.39 3dox s ALA 1071Ca 0.36 -0.13 0.02 0.00 0.00 0.00 0.00 51.96 52.21 3dox s ALA 1071Cb -0.20 0.42 0.01 0.00 0.00 0.00 0.00 23.12 23.34 3dox s ALA 1071CO 0.23 -0.47 -0.07 0.42 0.00 0.00 0.00 175.76 175.87 3dox s ILE 1072N -3.03 0.67 0.00 0.00 1.01 -1.26 -0.25 121.20 118.35 3dox s ILE 1072Ca -0.02 -0.26 0.00 0.00 0.00 0.00 0.00 60.65 60.38 3dox s ILE 1072Cb 0.01 -0.63 0.00 0.00 0.01 0.00 0.00 42.46 41.85 3dox s ILE 1072CO -0.06 0.23 0.00 0.61 0.00 0.00 0.00 174.94 175.72 3dox n GLY 1073N 3.60 0.71 3.76 6.18 0.00 -0.86 -4.88 105.19 113.71 3dox n GLY 1073Ca -0.21 -0.72 -0.39 0.00 0.00 0.00 0.00 46.02 44.70 3dox n GLY 1073CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dox s THR 1074N -2.09 4.74 -0.06 2.61 2.01 -1.26 -0.76 115.64 120.82 3dox s THR 1074Ca 0.00 1.48 0.03 0.00 0.31 0.00 0.00 61.69 63.51 3dox s THR 1074Cb 0.00 -4.04 0.01 0.00 0.01 0.00 0.00 72.50 68.48 3dox s THR 1074CO 0.00 0.42 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.51 3dox s VAL 1075N -0.36 1.35 -0.13 3.82 1.01 0.34 -4.47 120.40 121.96 3dox s VAL 1075Ca 0.35 -0.62 -0.04 0.00 0.00 0.00 0.00 61.98 61.67 3dox s VAL 1075Cb -0.20 -1.20 -0.03 0.00 0.00 0.00 0.00 36.38 34.95 3dox s VAL 1075CO 0.21 0.40 0.01 -0.76 0.00 0.00 0.00 175.10 174.96 3dox s LEU 1076N 0.44 3.60 -0.13 3.92 1.43 -0.45 -0.94 118.68 126.55 3dox s LEU 1076Ca -0.12 0.08 0.02 0.00 -1.03 0.00 0.00 54.13 53.08 3dox s LEU 1076Cb -0.15 -1.85 0.00 0.00 0.03 0.00 0.00 46.19 44.22 3dox s LEU 1076CO 0.04 0.29 -0.20 -0.69 0.23 0.00 0.00 176.35 176.01 3dox s VAL 1077N -0.32 2.25 0.00 -1.59 1.01 0.25 0.03 120.40 122.04 3dox s VAL 1077Ca 0.07 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.12 3dox s VAL 1077Cb -0.12 -1.90 0.00 0.00 0.00 0.00 0.00 36.38 34.35 3dox s VAL 1077CO 0.02 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.27 3dox n GLY 1078N 3.90 0.80 1.80 4.51 0.00 -0.45 0.14 105.19 115.89 3dox n GLY 1078Ca -0.19 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.08 3dox n GLY 1078CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3dox n PRO 1079N 0.00 0.15 -2.71 1.61 -0.02 -1.26 -3.25 135.00 129.52 3dox n PRO 1079Ca 0.00 0.00 -0.40 0.00 -2.02 0.00 0.00 63.50 61.08 3dox n PRO 1079Cb 0.00 -1.43 -0.05 0.00 -0.02 0.00 0.00 33.50 32.00 3dox n PRO 1079CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 3dox s THR 1080N 1.59 4.06 -0.52 3.45 -1.32 -1.26 -4.77 115.64 116.86 3dox s THR 1080Ca 0.00 2.00 0.21 0.00 -1.21 0.00 0.00 61.69 62.69 3dox s THR 1080Cb 0.00 -4.28 0.21 0.00 -1.51 0.00 0.00 72.50 66.92 3dox s THR 1080CO 0.00 0.45 1.63 -2.65 -2.21 0.00 0.00 174.62 171.84 3dox n PRO 1081N 1.69 0.15 -3.54 7.08 -0.02 -1.26 -4.65 135.00 134.45 3dox n PRO 1081Ca -0.01 0.45 -0.14 0.00 -2.02 0.00 0.00 63.50 61.78 3dox n PRO 1081Cb 0.47 -1.82 -0.05 0.00 -0.02 0.00 0.00 33.50 32.08 3dox n PRO 1081CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3dox s VAL 1082N -3.30 0.00 -0.04 -1.45 0.11 -1.26 -5.10 120.40 109.35 3dox s VAL 1082Ca 0.03 0.00 -0.30 0.00 -2.93 0.00 0.00 61.98 58.78 3dox s VAL 1082Cb 0.08 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.89 3dox s VAL 1082CO 0.31 0.00 1.23 0.20 -3.33 0.00 0.00 175.10 173.52 3dox s ASN 1083N -1.30 7.02 -0.04 3.54 0.01 -1.26 -4.69 114.94 118.23 3dox s ASN 1083Ca -0.05 1.87 0.05 0.00 -0.71 0.00 0.00 52.86 54.01 3dox s ASN 1083Cb -0.00 -2.56 -0.01 0.00 0.41 0.00 0.00 41.25 39.09 3dox s ASN 1083CO 0.04 -0.60 -0.18 0.27 -1.51 0.00 0.00 177.10 175.12 3dox s ILE 1084N 2.21 1.48 -0.37 0.60 -4.36 0.41 0.01 121.20 121.18 3dox s ILE 1084Ca 0.57 -0.76 -0.14 0.00 -0.26 0.00 0.00 60.65 60.06 3dox s ILE 1084Cb -0.26 -1.26 -0.00 0.00 1.25 0.00 0.00 42.46 42.19 3dox s ILE 1084CO 0.23 0.42 0.30 -0.63 0.24 0.00 0.00 174.94 175.51 3dox s ILE 1085N -0.10 5.23 0.75 8.37 -1.09 0.63 -1.39 121.20 133.61 3dox s ILE 1085Ca -0.01 -0.28 -0.03 0.00 -2.23 0.00 0.00 60.65 58.10 3dox s ILE 1085Cb -0.10 -3.83 0.14 0.00 -1.58 0.00 0.00 42.46 37.09 3dox s ILE 1085CO 0.01 -0.15 1.04 -0.83 -1.23 0.00 0.00 174.94 173.78 3dox s GLY 1086N 1.72 1.76 0.58 6.18 0.00 -1.13 -1.46 107.32 114.98 3dox s GLY 1086Ca 0.08 -1.69 0.28 0.00 0.00 0.00 0.00 44.72 43.39 3dox s GLY 1086CO 0.11 -1.09 2.08 3.21 0.00 0.00 0.00 173.10 177.41 3dox h ARG 1087N -0.67 0.00 0.00 2.90 3.08 -0.92 -0.77 114.38 117.99 3dox h ARG 1087Ca -0.37 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 59.65 3dox h ARG 1087Cb 1.26 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.31 3dox h ARG 1087CO 0.39 0.00 -0.13 -2.95 -1.07 0.00 0.00 179.97 176.21 3dox h ASN 1088N 0.00 0.00 0.00 7.04 -1.07 -1.75 -2.31 115.58 117.49 3dox h ASN 1088Ca 0.11 0.00 -0.33 0.00 0.07 0.00 0.00 56.30 56.15 3dox h ASN 1088Cb 0.56 0.00 -0.06 0.00 -2.07 0.00 0.00 38.32 36.75 3dox h ASN 1088CO -0.00 0.13 -2.23 0.18 0.07 0.00 0.00 177.43 175.58 3dox n LEU 1089N -4.25 0.59 -0.27 6.14 4.77 -0.60 -4.45 117.00 118.93 3dox n LEU 1089Ca -0.03 -0.02 0.03 0.00 -0.03 0.00 0.00 56.01 55.96 3dox n LEU 1089Cb 0.21 0.19 0.24 0.00 -2.33 0.00 0.00 43.42 41.73 3dox n LEU 1089CO 0.35 0.52 1.25 -0.07 -1.33 0.00 0.00 177.39 178.11 3dox h LEU 1090N 0.00 0.90 -1.15 2.23 3.38 -1.06 -1.78 115.31 117.83 3dox h LEU 1090Ca -0.48 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.47 3dox h LEU 1090Cb 2.03 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 42.54 3dox h LEU 1090CO 0.01 0.61 0.45 0.71 0.09 0.00 0.00 178.44 180.31 3dox h THR 1091N 1.04 1.21 0.00 0.22 1.35 -1.64 -2.01 112.91 113.08 3dox h THR 1091Ca 0.35 -0.48 -0.06 0.00 -0.55 0.00 0.00 66.41 65.67 3dox h THR 1091Cb 0.07 0.14 -0.01 0.00 -1.73 0.00 0.00 68.15 66.62 3dox h THR 1091CO -0.11 0.23 -0.28 1.56 -0.25 0.00 0.00 175.52 176.67 3dox h GLN 1092N 1.06 0.00 -0.64 4.72 4.20 -1.54 -2.10 115.11 120.81 3dox h GLN 1092Ca 0.27 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.98 3dox h GLN 1092Cb -0.03 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.75 3dox h GLN 1092CO -0.05 0.28 0.00 0.44 -0.67 0.00 0.00 178.83 178.83 3dox n ILE 1093N -4.07 1.59 -3.62 2.54 -5.35 -0.95 -4.92 119.36 104.59 3dox n ILE 1093Ca -0.02 -0.96 -0.24 0.00 -0.27 0.00 0.00 62.75 61.27 3dox n ILE 1093Cb 0.34 -0.05 0.07 0.00 -1.74 0.00 0.00 39.64 38.26 3dox n ILE 1093CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3dox n GLY 1094N 0.85 -0.51 3.75 3.28 0.00 -0.79 -4.76 105.19 107.01 3dox n GLY 1094Ca 0.21 0.22 -0.40 0.00 0.00 0.00 0.00 46.02 46.05 3dox n GLY 1094CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dox s ALA 1095N -3.33 3.36 0.04 4.61 0.00 -0.80 -4.35 121.76 121.28 3dox s ALA 1095Ca 0.50 0.71 0.01 0.00 0.00 0.00 0.00 51.96 53.17 3dox s ALA 1095Cb -0.22 -3.26 -0.03 0.00 0.00 0.00 0.00 23.12 19.61 3dox s ALA 1095CO 0.75 0.06 -0.05 0.95 0.00 0.00 0.00 175.76 177.47 3dox s THR 1096N -1.04 0.31 -0.14 0.00 -4.23 0.11 -4.09 115.64 106.57 3dox s THR 1096Ca 0.43 -1.27 -0.04 0.00 -1.18 0.00 0.00 61.69 59.63 3dox s THR 1096Cb -0.28 -0.78 -0.03 0.00 1.34 0.00 0.00 72.50 72.74 3dox s THR 1096CO 0.35 -0.62 0.02 -0.76 -0.54 0.00 0.00 174.62 173.06 3dox s LEU 1097N -1.99 3.61 -0.06 4.79 1.43 0.34 -0.53 118.68 126.28 3dox s LEU 1097Ca -0.06 0.07 0.01 0.00 -1.03 0.00 0.00 54.13 53.12 3dox s LEU 1097Cb -0.04 -1.87 0.02 0.00 0.03 0.00 0.00 46.19 44.33 3dox s LEU 1097CO -0.03 0.26 -0.08 0.20 0.23 0.00 0.00 176.35 176.94 3dox s ASN 1098N -0.17 1.35 0.00 2.29 -0.87 -0.13 0.15 114.94 117.56 3dox s ASN 1098Ca 0.06 -0.20 0.00 0.00 -1.57 0.00 0.00 52.86 51.14 3dox s ASN 1098Cb -0.12 -0.62 0.00 0.00 -0.02 0.00 0.00 41.25 40.49 3dox s ASN 1098CO 0.02 -0.03 0.00 2.22 -2.57 0.00 0.00 177.10 176.74