#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wot n SER -1 N 0.00 -4.73 0.00 1.61 7.64 -1.26 -4.90 113.62 111.98 1wot n SER -1 Ca 0.00 0.98 0.00 0.00 1.01 0.00 0.00 58.87 60.86 1wot n SER -1 Cb 0.00 -2.68 0.00 0.00 -1.01 0.00 0.00 64.21 60.52 1wot n SER -1 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1wot n HIS 0 N -2.69 0.00 -1.64 1.43 -0.00 -1.26 -4.98 115.22 106.08 1wot n HIS 0 Ca -0.03 0.00 -0.64 0.00 -0.00 0.00 0.00 57.72 57.05 1wot n HIS 0 Cb 0.33 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 30.23 1wot n HIS 0 CO 0.00 0.00 0.00 -0.12 -0.00 0.00 0.00 176.34 176.22 1wot n MET 1 N -2.37 0.00 -4.23 1.57 0.00 -1.26 -4.94 117.12 105.88 1wot n MET 1 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 57.70 57.51 1wot n MET 1 Cb 0.00 -1.50 -0.12 0.00 0.00 0.00 0.00 33.22 31.60 1wot n MET 1 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1wot s ASP 2 N 1.71 2.04 0.18 6.12 1.01 -1.26 -5.03 116.67 121.44 1wot s ASP 2 Ca 0.99 -0.74 -0.13 0.00 0.71 0.00 0.00 52.55 53.39 1wot s ASP 2 Cb -1.40 -0.08 0.16 0.00 1.01 0.00 0.00 42.92 42.61 1wot s ASP 2 CO 0.71 -0.08 1.77 -0.07 0.21 0.00 0.00 175.17 177.70 1wot h LEU 3 N 3.82 0.27 -1.24 1.23 4.07 -1.98 0.48 115.31 121.96 1wot h LEU 3 Ca -0.41 0.05 0.15 0.00 0.08 0.00 0.00 57.88 57.74 1wot h LEU 3 Cb 1.19 0.00 -0.08 0.00 1.08 0.00 0.00 40.66 42.86 1wot h LEU 3 CO 0.46 0.19 0.59 -0.33 -1.08 0.00 0.00 178.44 178.26 1wot h GLU 4 N 0.42 0.69 0.06 1.13 3.07 -1.99 0.82 114.58 118.78 1wot h GLU 4 Ca 0.23 -0.04 -0.24 0.00 -0.50 0.00 0.00 59.36 58.81 1wot h GLU 4 Cb 0.20 -0.16 -0.01 0.00 -0.84 0.00 0.00 28.75 27.95 1wot h GLU 4 CO -0.20 0.46 -1.08 1.15 -1.40 0.00 0.00 179.01 177.94 1wot h THR 5 N 0.71 1.54 -1.00 1.13 2.02 -1.44 -3.23 112.91 112.64 1wot h THR 5 Ca 0.47 -2.99 0.12 0.00 0.77 0.00 0.00 66.41 64.78 1wot h THR 5 Cb 0.75 2.77 -0.08 0.00 -1.74 0.00 0.00 68.15 69.85 1wot h THR 5 CO -0.23 0.87 0.63 -0.07 0.37 0.00 0.00 175.52 177.09 1wot h LEU 6 N 0.08 0.92 -1.81 2.58 -0.00 0.23 0.30 115.31 117.60 1wot h LEU 6 Ca -0.08 0.05 0.05 0.00 -0.00 0.00 0.00 57.88 57.90 1wot h LEU 6 Cb 1.78 -0.14 -0.02 0.00 -0.00 0.00 0.00 40.66 42.29 1wot h LEU 6 CO 0.17 0.49 0.24 0.03 -0.00 0.00 0.00 178.44 179.37 1wot h ARG 7 N 0.99 0.23 0.26 1.13 2.47 -1.36 1.34 114.38 119.44 1wot h ARG 7 Ca 0.49 -0.01 -0.01 0.00 -1.26 0.00 0.00 59.98 59.19 1wot h ARG 7 Cb 0.49 -0.05 0.00 0.00 -1.65 0.00 0.00 29.97 28.76 1wot h ARG 7 CO -0.26 0.15 -0.12 0.00 0.56 0.00 0.00 179.97 180.30 1wot h ALA 8 N 1.81 -0.35 0.00 0.04 0.00 -0.52 -0.76 119.26 119.49 1wot h ALA 8 Ca 0.15 -0.09 -0.21 0.00 0.00 0.00 0.00 54.91 54.77 1wot h ALA 8 Cb 0.31 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1wot h ALA 8 CO -0.03 -0.68 -0.90 0.00 0.00 0.00 0.00 179.25 177.65 1wot h ARG 9 N -0.38 0.26 -0.57 0.00 -0.00 -1.20 -3.12 114.38 109.37 1wot h ARG 9 Ca -0.04 -0.29 0.09 0.00 -0.50 0.00 0.00 59.98 59.24 1wot h ARG 9 Cb 0.29 0.08 -0.03 0.00 0.00 0.00 0.00 29.97 30.31 1wot h ARG 9 CO 0.06 1.00 0.38 -0.09 0.00 0.00 0.00 179.97 181.32 1wot h ARG 10 N 0.15 0.42 -0.08 0.04 9.65 0.19 2.40 114.38 127.15 1wot h ARG 10 Ca -0.06 -0.03 -0.04 0.00 -1.10 0.00 0.00 59.98 58.76 1wot h ARG 10 Cb 1.53 -0.09 -0.00 0.00 -1.39 0.00 0.00 29.97 30.01 1wot h ARG 10 CO 0.14 0.28 -0.11 0.93 2.80 0.00 0.00 179.97 184.01 1wot h GLU 11 N 0.43 0.21 -0.21 0.20 5.08 -1.08 -0.75 114.58 118.46 1wot h GLU 11 Ca 0.26 -0.12 -0.21 0.00 -1.00 0.00 0.00 59.36 58.29 1wot h GLU 11 Cb 0.46 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.73 1wot h GLU 11 CO -0.07 0.68 -0.68 0.00 -1.00 0.00 0.00 179.01 177.94 1wot h ALA 12 N 0.53 0.38 -0.77 3.43 0.00 -1.29 -2.45 119.26 119.11 1wot h ALA 12 Ca 0.01 -0.56 0.02 0.00 0.00 0.00 0.00 54.91 54.38 1wot h ALA 12 Cb 0.65 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 1wot h ALA 12 CO 0.03 0.68 0.51 0.28 0.00 0.00 0.00 179.25 180.75 1wot h VAL 13 N 0.60 1.16 -0.48 0.00 2.07 0.40 0.15 116.25 120.15 1wot h VAL 13 Ca -0.02 -0.34 -0.08 0.00 0.82 0.00 0.00 66.70 67.08 1wot h VAL 13 Cb 1.30 0.08 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 1wot h VAL 13 CO 0.14 0.18 -0.00 -0.07 0.02 0.00 0.00 177.57 177.84 1wot h LEU 14 N 0.99 0.83 -0.50 2.57 3.38 -0.99 1.70 115.31 123.29 1wot h LEU 14 Ca 0.29 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1wot h LEU 14 Cb -0.05 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 1wot h LEU 14 CO -0.07 0.94 0.21 -1.28 0.09 0.00 0.00 178.44 178.32 1wot h SER 15 N 0.70 0.68 0.33 -0.43 0.87 -0.76 0.66 113.55 115.60 1wot h SER 15 Ca 0.14 -0.16 -0.21 0.00 -1.23 0.00 0.00 61.79 60.32 1wot h SER 15 Cb 0.51 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 62.30 1wot h SER 15 CO 0.03 0.65 -0.89 0.17 -0.53 0.00 0.00 176.83 176.25 1wot h LEU 16 N 0.66 0.51 -0.92 2.23 8.10 -0.57 -2.72 115.31 122.60 1wot h LEU 16 Ca 0.17 -0.39 0.03 0.00 0.11 0.00 0.00 57.88 57.79 1wot h LEU 16 Cb 0.18 -0.15 -0.05 0.00 -0.44 0.00 0.00 40.66 40.19 1wot h LEU 16 CO -0.02 1.18 0.60 0.00 -4.11 0.00 0.00 178.44 176.09 1wot h ALA 18 N 1.37 1.22 -0.14 0.00 0.00 -0.80 0.80 119.26 121.72 1wot h ALA 18 Ca 0.36 -0.30 -0.21 0.00 0.00 0.00 0.00 54.91 54.76 1wot h ALA 18 Cb -0.04 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 17.64 1wot h ALA 18 CO -0.11 0.50 -0.72 0.00 0.00 0.00 0.00 179.25 178.93 1wot h ARG 19 N 0.39 0.73 -0.34 0.00 -0.00 -0.68 -3.17 114.38 111.31 1wot h ARG 19 Ca 0.07 -0.60 -0.11 0.00 -0.50 0.00 0.00 59.98 58.83 1wot h ARG 19 Cb 0.56 0.13 -0.01 0.00 0.00 0.00 0.00 29.97 30.64 1wot h ARG 19 CO 0.04 1.21 -0.24 0.45 0.00 0.00 0.00 179.97 181.43 1wot h HIS 20 N 0.44 0.77 0.00 3.04 3.86 0.75 -3.47 115.15 120.54 1wot h HIS 20 Ca -0.05 -0.17 0.00 0.00 -1.16 0.00 0.00 60.37 58.99 1wot h HIS 20 Cb 1.36 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 29.64 1wot h HIS 20 CO 0.09 0.85 0.00 0.41 0.86 0.00 0.00 177.93 180.15 1wot n GLY 21 N -0.27 0.43 2.80 2.45 0.00 0.59 -4.91 105.19 106.27 1wot n GLY 21 Ca -0.00 -0.50 -0.29 0.00 0.00 0.00 0.00 46.02 45.23 1wot n GLY 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wot s ALA 22 N 0.00 1.40 -0.21 4.61 0.00 0.25 -3.91 121.76 123.91 1wot s ALA 22 Ca 0.00 -1.09 -0.17 0.00 0.00 0.00 0.00 51.96 50.71 1wot s ALA 22 Cb 0.00 -1.34 -0.12 0.00 0.00 0.00 0.00 23.12 21.65 1wot s ALA 22 CO 0.00 -1.27 -0.06 1.33 0.00 0.00 0.00 175.76 175.75 1wot n VAL 23 N 4.89 1.50 -1.05 0.00 0.24 -0.96 -3.83 118.33 119.13 1wot n VAL 23 Ca -0.08 -0.03 -0.32 0.00 -2.04 0.00 0.00 64.34 61.87 1wot n VAL 23 Cb 0.45 -2.12 -0.02 0.00 -1.47 0.00 0.00 33.84 30.68 1wot n VAL 23 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1wot n ARG 24 N -4.44 2.52 -2.66 7.34 5.12 -1.26 -4.84 116.66 118.45 1wot n ARG 24 Ca -0.29 -1.82 -0.42 0.00 -1.93 0.00 0.00 57.85 53.39 1wot n ARG 24 Cb 0.61 -2.69 -0.03 0.00 -1.16 0.00 0.00 32.46 29.19 1wot n ARG 24 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1wot s VAL 25 N 3.27 4.06 0.04 1.55 1.01 -1.26 -3.83 120.40 125.24 1wot s VAL 25 Ca 0.51 -0.57 -0.04 0.00 0.00 0.00 0.00 61.98 61.87 1wot s VAL 25 Cb 0.13 -4.93 -0.02 0.00 0.00 0.00 0.00 36.38 31.56 1wot s VAL 25 CO -0.03 -1.79 0.07 -0.13 0.00 0.00 0.00 175.10 173.22 1wot s ARG 26 N 4.65 0.59 -0.23 2.72 0.52 -1.23 -4.18 118.95 121.80 1wot s ARG 26 Ca 0.38 -0.86 -0.10 0.00 -0.52 0.00 0.00 55.73 54.63 1wot s ARG 26 Cb -0.05 0.23 -0.05 0.00 0.52 0.00 0.00 34.95 35.60 1wot s ARG 26 CO -0.01 -0.14 0.13 0.08 0.02 0.00 0.00 175.30 175.37 1wot s VAL 27 N -2.92 5.12 -0.05 3.52 1.01 -0.79 -3.05 120.40 123.23 1wot s VAL 27 Ca -0.02 0.09 0.04 0.00 0.00 0.00 0.00 61.98 62.09 1wot s VAL 27 Cb 0.01 -3.37 -0.00 0.00 0.00 0.00 0.00 36.38 33.01 1wot s VAL 27 CO -0.06 0.36 -0.18 0.72 0.00 0.00 0.00 175.10 175.94 1wot s PHE 28 N 1.01 1.82 -0.74 5.22 -0.12 -1.23 -1.02 117.98 122.91 1wot s PHE 28 Ca 0.06 -0.55 0.00 0.00 -0.05 0.00 0.00 56.93 56.39 1wot s PHE 28 Cb -0.14 -1.23 0.00 0.00 -0.63 0.00 0.00 43.02 41.03 1wot s PHE 28 CO 0.04 -0.20 0.00 0.41 -0.05 0.00 0.00 175.22 175.42 1wot n GLY 29 N 3.20 0.57 0.13 1.99 0.00 -1.26 -4.51 105.19 105.31 1wot n GLY 29 Ca -0.18 -2.20 -0.02 0.00 0.00 0.00 0.00 46.02 43.62 1wot n GLY 29 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1wot h SER 30 N 0.00 0.00 -0.16 1.61 4.64 -1.95 -3.06 113.55 114.62 1wot h SER 30 Ca 0.00 -0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.34 1wot h SER 30 Cb 0.00 -0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.07 1wot h SER 30 CO 0.00 0.67 0.02 0.58 -0.87 0.00 0.00 176.83 177.22 1wot h VAL 31 N 0.00 0.91 -0.19 0.95 2.07 -1.60 1.08 116.25 119.47 1wot h VAL 31 Ca -0.01 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1wot h VAL 31 Cb 1.18 0.82 -0.01 0.00 -1.52 0.00 0.00 31.29 31.76 1wot h VAL 31 CO 0.09 0.01 0.13 0.00 0.02 0.00 0.00 177.57 177.82 1wot h ALA 32 N 1.13 1.87 -0.00 1.67 0.00 -1.80 0.35 119.26 122.48 1wot h ALA 32 Ca 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1wot h ALA 32 Cb 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1wot h ALA 32 CO -0.11 0.12 -0.01 0.54 0.00 0.00 0.00 179.25 179.79 1wot n ARG 33 N -4.51 0.08 -1.07 0.00 5.12 -0.21 -4.89 116.66 111.17 1wot n ARG 33 Ca -0.00 -0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 1wot n ARG 33 Cb 0.08 -1.50 0.00 0.00 -1.16 0.00 0.00 32.46 29.88 1wot n ARG 33 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wot n GLY 34 N 1.46 0.99 2.87 -0.13 0.00 0.12 -5.07 105.19 105.43 1wot n GLY 34 Ca 0.08 -0.30 -0.21 0.00 0.00 0.00 0.00 46.02 45.59 1wot n GLY 34 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wot s GLU 35 N -2.17 0.87 0.00 1.61 0.41 0.34 -4.95 118.70 114.82 1wot s GLU 35 Ca 0.00 -0.08 0.00 0.00 -0.41 0.00 0.00 54.97 54.48 1wot s GLU 35 Cb 0.00 -0.96 0.00 0.00 -1.78 0.00 0.00 34.13 31.39 1wot s GLU 35 CO 0.00 -0.15 0.00 0.00 -0.49 0.00 0.00 175.26 174.62 1wot n ALA 36 N 4.39 0.00 -1.71 5.21 0.00 -1.26 -1.65 120.51 125.49 1wot n ALA 36 Ca -0.19 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.13 1wot n ALA 36 Cb 0.51 0.00 0.10 0.00 0.00 0.00 0.00 19.45 20.05 1wot n ALA 36 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1wot n ARG 37 N 0.00 -0.46 0.00 0.00 0.00 -1.26 -4.90 116.66 110.04 1wot n ARG 37 Ca 0.00 -1.16 0.14 0.00 -0.00 0.00 0.00 57.85 56.83 1wot n ARG 37 Cb 0.00 -0.63 0.82 0.00 -0.00 0.00 0.00 32.46 32.65 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1wot n GLU 38 N -2.36 0.79 -0.03 2.89 1.02 -1.26 -2.30 120.64 119.39 1wot n GLU 38 Ca 0.09 0.01 0.03 0.00 -0.02 0.00 0.00 57.16 57.26 1wot n GLU 38 Cb 0.30 -1.50 0.04 0.00 -0.02 0.00 0.00 31.44 30.26 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1wot n ASP 39 N -1.06 1.97 -4.95 1.62 2.03 -1.26 -5.04 116.55 109.86 1wot n ASP 39 Ca 0.20 -2.24 -0.19 0.00 0.52 0.00 0.00 54.79 53.07 1wot n ASP 39 Cb 0.12 -0.12 -0.01 0.00 -0.72 0.00 0.00 41.12 40.40 1wot n ASP 39 CO 0.00 0.00 0.00 -0.55 -1.92 0.00 0.00 177.20 174.73 1wot s SER 40 N -1.45 5.73 0.38 1.67 0.15 -0.97 -5.13 113.70 114.08 1wot s SER 40 Ca 0.08 -0.32 0.08 0.00 0.70 0.00 0.00 55.95 56.49 1wot s SER 40 Cb 0.07 -1.07 -0.02 0.00 -1.71 0.00 0.00 66.02 63.29 1wot s SER 40 CO 0.01 -0.46 0.39 1.51 1.20 0.00 0.00 173.24 175.89 1wot s ASP 41 N -4.15 5.33 -0.32 5.45 -4.77 -1.26 -4.84 116.67 112.10 1wot s ASP 41 Ca 0.45 -0.55 -0.05 0.00 -3.30 0.00 0.00 52.55 49.10 1wot s ASP 41 Cb -0.08 -0.78 0.04 0.00 -1.09 0.00 0.00 42.92 41.00 1wot s ASP 41 CO 0.30 -0.55 0.07 -0.22 0.70 0.00 0.00 175.17 175.47 1wot s LEU 42 N -4.13 4.16 -0.27 2.11 2.96 -1.26 -4.90 118.68 117.34 1wot s LEU 42 Ca 0.47 -1.16 -0.20 0.00 -0.22 0.00 0.00 54.13 53.02 1wot s LEU 42 Cb -0.06 -1.82 -0.02 0.00 0.50 0.00 0.00 46.19 44.80 1wot s LEU 42 CO 0.29 -0.30 0.60 -1.81 -1.32 0.00 0.00 176.35 173.81 1wot s ASP 43 N 1.36 6.52 -0.09 3.68 1.01 -1.26 -1.24 116.67 126.66 1wot s ASP 43 Ca -0.03 0.58 0.01 0.00 0.71 0.00 0.00 52.55 53.83 1wot s ASP 43 Cb -0.19 -2.32 0.02 0.00 1.01 0.00 0.00 42.92 41.43 1wot s ASP 43 CO 0.02 -0.38 -0.10 -0.76 0.21 0.00 0.00 175.17 174.15 1wot s LEU 44 N 2.49 1.45 -0.34 1.23 1.02 -0.51 -3.50 118.68 120.50 1wot s LEU 44 Ca 0.25 -0.30 -0.10 0.00 0.02 0.00 0.00 54.13 54.00 1wot s LEU 44 Cb -0.15 -0.82 0.01 0.00 0.02 0.00 0.00 46.19 45.25 1wot s LEU 44 CO 0.10 -0.03 0.18 -0.22 0.02 0.00 0.00 176.35 176.39 1wot s LEU 45 N 1.11 4.43 0.18 1.79 1.98 -1.17 0.28 118.68 127.28 1wot s LEU 45 Ca -0.06 -0.81 0.09 0.00 -2.89 0.00 0.00 54.13 50.46 1wot s LEU 45 Cb -0.14 -2.00 -0.04 0.00 0.66 0.00 0.00 46.19 44.66 1wot s LEU 45 CO -0.02 -0.30 -0.20 0.68 -1.89 0.00 0.00 176.35 174.63 1wot s VAL 46 N 1.57 1.97 -0.18 1.68 -7.23 0.59 -3.50 120.40 115.30 1wot s VAL 46 Ca 0.03 -1.97 0.01 0.00 -1.81 0.00 0.00 61.98 58.24 1wot s VAL 46 Cb -0.18 -1.93 0.02 0.00 0.56 0.00 0.00 36.38 34.84 1wot s VAL 46 CO 0.06 -0.28 -0.20 0.00 -0.31 0.00 0.00 175.10 174.37 1wot s ALA 47 N -2.00 2.33 -0.18 1.32 0.00 -1.25 -1.84 121.76 120.14 1wot s ALA 47 Ca 0.18 -1.21 -0.18 0.00 0.00 0.00 0.00 51.96 50.75 1wot s ALA 47 Cb -0.06 -1.18 -0.04 0.00 0.00 0.00 0.00 23.12 21.85 1wot s ALA 47 CO 0.08 -0.32 0.47 -0.06 0.00 0.00 0.00 175.76 175.92 1wot s PHE 48 N 1.25 3.40 0.00 0.00 0.08 -1.25 -2.26 117.98 119.20 1wot s PHE 48 Ca 0.04 0.75 0.00 0.00 0.12 0.00 0.00 56.93 57.83 1wot s PHE 48 Cb -0.13 -2.60 0.00 0.00 -0.57 0.00 0.00 43.02 39.72 1wot s PHE 48 CO -0.12 -0.01 0.00 0.39 -0.10 0.00 0.00 175.22 175.38 1wot n GLU 49 N 4.44 1.58 -3.31 0.44 1.02 -1.25 -4.93 120.64 118.62 1wot n GLU 49 Ca -0.06 0.00 -0.36 0.00 -0.02 0.00 0.00 57.16 56.72 1wot n GLU 49 Cb 0.51 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.87 1wot n GLU 49 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1wot s GLU 50 N 0.00 4.04 0.00 3.49 2.02 -1.26 -3.90 118.70 123.08 1wot s GLU 50 Ca 0.00 0.57 0.00 0.00 0.02 0.00 0.00 54.97 55.56 1wot s GLU 50 Cb 0.00 -2.94 0.00 0.00 0.10 0.00 0.00 34.13 31.29 1wot s GLU 50 CO 0.00 0.48 0.00 0.41 0.02 0.00 0.00 175.26 176.17 1wot n GLY 51 N 0.85 3.23 3.71 -1.39 0.00 -1.26 -5.02 105.19 105.31 1wot n GLY 51 Ca -0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.55 1wot n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wot s ARG 52 N -0.53 4.50 0.46 1.61 1.81 -1.25 -5.04 118.95 120.52 1wot s ARG 52 Ca 0.00 1.61 0.05 0.00 -1.72 0.00 0.00 55.73 55.67 1wot s ARG 52 Cb 0.00 -3.39 -0.04 0.00 -0.45 0.00 0.00 34.95 31.07 1wot s ARG 52 CO 0.00 -0.13 0.07 0.95 -0.68 0.00 0.00 175.30 175.51 1wot s THR 53 N 0.92 1.69 0.56 0.02 -4.23 -1.26 -4.95 115.64 108.39 1wot s THR 53 Ca 0.55 -1.90 0.26 0.00 -1.18 0.00 0.00 61.69 59.42 1wot s THR 53 Cb -0.26 -2.59 0.37 0.00 1.34 0.00 0.00 72.50 71.36 1wot s THR 53 CO 0.29 0.00 2.04 -0.07 -0.54 0.00 0.00 174.62 176.34 1wot h LEU 54 N 1.45 0.00 -0.79 4.79 -0.00 -1.99 0.92 115.31 119.70 1wot h LEU 54 Ca -0.43 0.00 0.11 0.00 -0.00 0.00 0.00 57.88 57.56 1wot h LEU 54 Cb 1.28 0.00 -0.08 0.00 -0.00 0.00 0.00 40.66 41.86 1wot h LEU 54 CO 0.74 0.00 0.42 0.25 -0.00 0.00 0.00 178.44 179.85 1wot h LEU 55 N 0.00 0.56 -0.54 1.67 7.12 -1.99 0.41 115.31 122.53 1wot h LEU 55 Ca 0.16 0.06 -0.15 0.00 0.13 0.00 0.00 57.88 58.08 1wot h LEU 55 Cb 0.75 -0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 40.84 1wot h LEU 55 CO -0.00 0.30 -0.51 0.44 -0.13 0.00 0.00 178.44 178.53 1wot h ASP 56 N 0.68 0.63 0.20 1.25 3.32 -1.17 -1.40 116.42 119.93 1wot h ASP 56 Ca 0.40 -0.32 -0.01 0.00 0.02 0.00 0.00 57.03 57.12 1wot h ASP 56 Cb 0.44 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 39.81 1wot h ASP 56 CO -0.29 1.03 -0.10 0.45 -1.72 0.00 0.00 179.24 178.62 1wot h HIS 57 N 0.45 -0.25 -0.88 4.55 3.86 -0.58 0.57 115.15 122.86 1wot h HIS 57 Ca 0.02 -0.01 0.01 0.00 -1.16 0.00 0.00 60.37 59.23 1wot h HIS 57 Cb 1.05 0.08 -0.04 0.00 1.06 0.00 0.00 27.41 29.56 1wot h HIS 57 CO 0.04 -0.14 0.57 0.00 0.86 0.00 0.00 177.93 179.27 1wot h ALA 58 N 0.51 1.12 -0.66 2.45 0.00 -0.28 1.14 119.26 123.54 1wot h ALA 58 Ca -0.03 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 1wot h ALA 58 Cb 0.22 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1wot h ALA 58 CO 0.05 0.54 0.19 0.00 0.00 0.00 0.00 179.25 180.02 1wot h ARG 59 N 1.20 1.02 -0.05 0.00 2.47 -0.80 0.46 114.38 118.68 1wot h ARG 59 Ca 0.32 -0.21 -0.18 0.00 -1.26 0.00 0.00 59.98 58.65 1wot h ARG 59 Cb -0.12 -0.15 0.01 0.00 -1.65 0.00 0.00 29.97 28.06 1wot h ARG 59 CO -0.07 0.88 -0.68 1.25 0.56 0.00 0.00 179.97 181.91 1wot h LEU 60 N 0.98 0.68 -0.82 3.04 6.46 0.11 0.22 115.31 125.98 1wot h LEU 60 Ca 0.21 -0.71 -0.02 0.00 -0.12 0.00 0.00 57.88 57.24 1wot h LEU 60 Cb 0.30 -0.20 -0.04 0.00 -0.73 0.00 0.00 40.66 39.98 1wot h LEU 60 CO -0.01 1.29 0.42 0.07 -0.62 0.00 0.00 178.44 179.60 1wot h LYS 61 N 0.13 1.16 -0.10 1.25 5.09 0.16 0.94 116.57 125.19 1wot h LYS 61 Ca -0.07 -0.15 -0.21 0.00 0.09 0.00 0.00 60.65 60.31 1wot h LYS 61 Cb 1.35 -0.22 0.00 0.00 0.10 0.00 0.00 32.23 33.47 1wot h LYS 61 CO 0.14 0.87 -0.78 1.37 -2.09 0.00 0.00 179.45 178.96 1wot h LEU 62 N 1.15 0.71 -0.76 7.07 8.10 -0.07 -1.46 115.31 130.04 1wot h LEU 62 Ca 0.28 -0.47 -0.11 0.00 0.11 0.00 0.00 57.88 57.69 1wot h LEU 62 Cb 0.07 -0.21 -0.01 0.00 -0.44 0.00 0.00 40.66 40.07 1wot h LEU 62 CO -0.04 1.25 -0.27 0.00 -4.11 0.00 0.00 178.44 175.27 1wot h ALA 63 N 0.74 0.94 -0.21 0.17 0.00 0.03 0.09 119.26 121.02 1wot h ALA 63 Ca -0.05 -0.38 -0.05 0.00 0.00 0.00 0.00 54.91 54.44 1wot h ALA 63 Cb 1.38 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1wot h ALA 63 CO 0.15 0.61 -0.05 -0.07 0.00 0.00 0.00 179.25 179.88 1wot h LEU 64 N 0.56 0.41 -1.44 0.00 3.38 0.99 0.14 115.31 119.35 1wot h LEU 64 Ca 0.07 -0.37 -0.05 0.00 0.09 0.00 0.00 57.88 57.63 1wot h LEU 64 Cb 0.75 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 1wot h LEU 64 CO 0.06 0.69 -0.12 -0.33 0.09 0.00 0.00 178.44 178.83 1wot h GLU 65 N 0.13 0.22 0.02 1.13 5.08 -1.09 0.46 114.58 120.53 1wot h GLU 65 Ca 0.05 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1wot h GLU 65 Cb 0.51 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1wot h GLU 65 CO 0.02 0.35 -0.01 0.78 -1.00 0.00 0.00 179.01 179.15 1wot h GLY 66 N 0.70 -0.03 0.93 -3.84 0.00 -0.71 1.75 103.07 101.87 1wot h GLY 66 Ca 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 47.33 47.35 1wot h GLY 66 CO 0.02 -0.01 0.10 -2.00 0.00 0.00 0.00 176.54 174.65 1wot h LEU 67 N -0.70 0.56 0.00 3.11 5.85 -0.56 -2.12 115.31 121.46 1wot h LEU 67 Ca -0.00 -0.22 0.00 0.00 0.84 0.00 0.00 57.88 58.50 1wot h LEU 67 Cb 0.65 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.54 1wot h LEU 67 CO 0.00 0.63 -0.17 0.18 -0.34 0.00 0.00 178.44 178.75 1wot n LEU 68 N -4.61 0.56 -1.37 2.25 4.32 0.16 -4.89 117.00 113.43 1wot n LEU 68 Ca -0.01 0.44 -0.13 0.00 -0.02 0.00 0.00 56.01 56.29 1wot n LEU 68 Cb 0.19 -0.33 -0.05 0.00 -1.62 0.00 0.00 43.42 41.60 1wot n LEU 68 CO 0.38 -0.08 -0.12 0.61 -1.22 0.00 0.00 177.39 176.95 1wot n GLY 69 N 1.38 1.19 3.09 -0.72 0.00 0.59 -4.88 105.19 105.83 1wot n GLY 69 Ca 0.05 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.98 1wot n GLY 69 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wot s VAL 70 N -2.07 0.12 0.13 1.61 -7.23 -0.58 -4.90 120.40 107.48 1wot s VAL 70 Ca 0.00 -0.99 -0.34 0.00 -1.81 0.00 0.00 61.98 58.84 1wot s VAL 70 Cb 0.00 -0.70 -0.17 0.00 0.56 0.00 0.00 36.38 36.07 1wot s VAL 70 CO 0.00 -0.54 1.12 0.54 -0.31 0.00 0.00 175.10 175.91 1wot n ARG 71 N 1.05 0.84 -4.04 4.82 1.74 -1.26 -4.23 116.66 115.58 1wot n ARG 71 Ca -0.21 0.30 -0.22 0.00 -0.77 0.00 0.00 57.85 56.96 1wot n ARG 71 Cb 0.57 -1.78 -0.17 0.00 -1.02 0.00 0.00 32.46 30.06 1wot n ARG 71 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1wot s VAL 72 N -0.09 0.56 -0.28 1.55 1.01 -1.26 -4.37 120.40 117.52 1wot s VAL 72 Ca 0.78 -0.08 -0.09 0.00 0.00 0.00 0.00 61.98 62.59 1wot s VAL 72 Cb -0.96 -0.62 -0.02 0.00 0.00 0.00 0.00 36.38 34.78 1wot s VAL 72 CO 0.52 0.26 0.12 -0.62 0.00 0.00 0.00 175.10 175.37 1wot s ASP 73 N 1.30 5.40 -0.01 3.32 2.15 -0.37 -4.89 116.67 123.56 1wot s ASP 73 Ca -0.05 -0.31 0.01 0.00 0.43 0.00 0.00 52.55 52.63 1wot s ASP 73 Cb -0.14 -1.98 -0.04 0.00 -0.30 0.00 0.00 42.92 40.47 1wot s ASP 73 CO -0.02 -0.10 0.01 -0.63 -0.17 0.00 0.00 175.17 174.26 1wot s ILE 74 N 1.63 4.22 0.04 4.11 1.01 -1.26 -1.43 121.20 129.52 1wot s ILE 74 Ca 0.06 -0.54 0.05 0.00 0.00 0.00 0.00 60.65 60.22 1wot s ILE 74 Cb -0.16 -2.87 -0.02 0.00 0.01 0.00 0.00 42.46 39.42 1wot s ILE 74 CO 0.05 0.41 -0.14 -0.69 0.00 0.00 0.00 174.94 174.57 1wot s VAL 75 N -1.07 1.10 -0.19 2.92 1.01 0.14 -4.93 120.40 119.38 1wot s VAL 75 Ca 0.19 -1.05 -0.07 0.00 0.00 0.00 0.00 61.98 61.05 1wot s VAL 75 Cb -0.12 -1.01 -0.04 0.00 0.00 0.00 0.00 36.38 35.22 1wot s VAL 75 CO 0.09 -0.04 0.04 -0.94 0.00 0.00 0.00 175.10 174.25 1wot s SER 76 N -1.25 5.34 0.38 3.32 1.04 -1.25 -0.30 113.70 120.98 1wot s SER 76 Ca 0.01 -0.03 0.18 0.00 0.48 0.00 0.00 55.95 56.58 1wot s SER 76 Cb -0.08 -1.92 1.10 0.00 0.10 0.00 0.00 66.02 65.22 1wot s SER 76 CO 0.01 0.13 1.73 -0.33 0.98 0.00 0.00 173.24 175.76 1wot h GLU 77 N 7.05 0.37 0.00 4.02 5.08 -1.74 0.68 114.58 130.04 1wot h GLU 77 Ca -0.36 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 57.98 1wot h GLU 77 Cb 1.17 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.34 1wot h GLU 77 CO 0.66 0.25 0.00 -2.13 -1.00 0.00 0.00 179.01 176.78 1wot n ARG 78 N -4.74 0.00 -0.22 2.33 0.63 -1.26 -2.45 116.66 110.96 1wot n ARG 78 Ca 0.28 0.35 0.31 0.00 -0.92 0.00 0.00 57.85 57.87 1wot n ARG 78 Cb 0.94 -1.32 0.70 0.00 0.45 0.00 0.00 32.46 33.22 1wot n ARG 78 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 1wot h GLY 79 N 0.00 0.00 -0.54 5.14 0.00 -1.86 -3.40 103.07 102.40 1wot h GLY 79 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 47.17 1wot h GLY 79 CO 0.00 0.00 -0.08 1.04 0.00 0.00 0.00 176.54 177.50 1wot n LEU 80 N -3.86 0.00 -4.77 3.11 4.77 0.18 -5.03 117.00 111.40 1wot n LEU 80 Ca 0.22 -0.39 -0.23 0.00 -0.03 0.00 0.00 56.01 55.58 1wot n LEU 80 Cb 1.19 -0.51 -0.06 0.00 -2.33 0.00 0.00 43.42 41.71 1wot n LEU 80 CO 0.34 -2.12 -0.13 0.00 -1.33 0.00 0.00 177.39 174.15 1wot s ALA 81 N -2.05 3.68 0.01 -1.18 0.00 -1.26 -4.94 121.76 116.02 1wot s ALA 81 Ca 0.30 -1.96 -0.20 0.00 0.00 0.00 0.00 51.96 50.10 1wot s ALA 81 Cb -0.05 -0.66 -0.22 0.00 0.00 0.00 0.00 23.12 22.19 1wot s ALA 81 CO 0.25 -0.12 1.14 -1.00 0.00 0.00 0.00 175.76 176.03 1wot h PRO 82 N 1.36 0.42 0.00 0.00 0.13 -1.94 0.54 132.00 132.52 1wot h PRO 82 Ca -0.43 -0.41 -0.09 0.00 -0.87 0.00 0.00 66.00 64.20 1wot h PRO 82 Cb 1.26 0.11 -0.01 0.00 0.13 0.00 0.00 31.00 32.48 1wot h PRO 82 CO 0.65 1.06 -0.44 0.07 -0.23 0.00 0.00 178.00 179.10 1wot h ARG 83 N -0.07 0.00 0.04 0.86 0.11 -2.00 -2.78 114.38 110.55 1wot h ARG 83 Ca -0.06 0.00 -0.13 0.00 0.10 0.00 0.00 59.98 59.90 1wot h ARG 83 Cb 1.22 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.30 1wot h ARG 83 CO 0.11 0.44 -0.64 -0.07 0.10 0.00 0.00 179.97 179.91 1wot h LEU 84 N 0.00 0.12 -0.31 0.08 4.07 -1.97 -3.14 115.31 114.17 1wot h LEU 84 Ca -0.00 -0.85 0.07 0.00 0.08 0.00 0.00 57.88 57.17 1wot h LEU 84 Cb 1.26 -0.04 -0.07 0.00 1.08 0.00 0.00 40.66 42.90 1wot h LEU 84 CO 0.06 1.27 -0.12 -0.09 -1.08 0.00 0.00 178.44 178.47 1wot h ARG 85 N -0.81 -0.07 -0.81 1.13 2.43 0.02 1.36 114.38 117.64 1wot h ARG 85 Ca -0.15 0.00 0.09 0.00 -0.81 0.00 0.00 59.98 59.12 1wot h ARG 85 Cb 1.28 0.02 -0.07 0.00 -0.42 0.00 0.00 29.97 30.77 1wot h ARG 85 CO -0.02 -0.05 0.46 0.93 -1.51 0.00 0.00 179.97 179.78 1wot h GLU 86 N -0.07 0.74 -0.15 0.20 5.08 -1.64 0.30 114.58 119.03 1wot h GLU 86 Ca 0.16 -0.04 -0.18 0.00 -1.00 0.00 0.00 59.36 58.29 1wot h GLU 86 Cb 0.31 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 1wot h GLU 86 CO -0.35 0.49 -0.64 0.37 -1.00 0.00 0.00 179.01 177.88 1wot h GLN 87 N 0.76 0.56 -0.53 2.33 4.15 -1.08 -2.86 115.11 118.45 1wot h GLN 87 Ca 0.39 -0.40 -0.01 0.00 0.77 0.00 0.00 58.65 59.39 1wot h GLN 87 Cb 0.37 0.07 -0.02 0.00 0.21 0.00 0.00 27.48 28.10 1wot h GLN 87 CO -0.25 1.02 0.28 0.28 -1.93 0.00 0.00 178.83 178.23 1wot h VAL 88 N 0.41 1.19 -0.41 2.39 2.07 0.32 -2.46 116.25 119.76 1wot h VAL 88 Ca -0.01 -0.50 0.05 0.00 0.82 0.00 0.00 66.70 67.06 1wot h VAL 88 Cb 1.21 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 31.48 1wot h VAL 88 CO 0.12 0.20 0.14 -0.07 0.02 0.00 0.00 177.57 177.99 1wot h LEU 89 N 0.71 0.15 -2.03 2.57 3.38 -0.42 1.75 115.31 121.41 1wot h LEU 89 Ca 0.18 0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.27 1wot h LEU 89 Cb 0.08 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 1wot h LEU 89 CO -0.03 0.12 0.36 0.03 0.09 0.00 0.00 178.44 179.02 1wot h ARG 90 N 0.30 0.00 0.01 1.13 3.08 -1.21 -0.86 114.38 116.83 1wot h ARG 90 Ca 0.19 0.00 -0.39 0.00 0.07 0.00 0.00 59.98 59.85 1wot h ARG 90 Cb 0.18 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.16 1wot h ARG 90 CO -0.20 0.00 -2.45 0.39 -1.07 0.00 0.00 179.97 176.64 1wot n GLU 91 N -3.41 0.66 -1.61 0.04 -0.58 0.69 -4.95 120.64 111.48 1wot n GLU 91 Ca 0.03 0.14 -0.54 0.00 -0.42 0.00 0.00 57.16 56.37 1wot n GLU 91 Cb 0.48 -1.53 -0.07 0.00 -0.57 0.00 0.00 31.44 29.76 1wot n GLU 91 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1wot n ALA 92 N -3.20 -1.12 -3.75 0.62 0.00 0.56 -4.41 120.51 109.22 1wot n ALA 92 Ca -0.44 0.50 -0.28 0.00 0.00 0.00 0.00 53.44 53.22 1wot n ALA 92 Cb 1.01 -2.07 -0.17 0.00 0.00 0.00 0.00 19.45 18.22 1wot n ALA 92 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1wot s ILE 93 N 1.09 1.41 -0.29 0.00 -5.25 -0.19 -4.78 121.20 113.19 1wot s ILE 93 Ca 0.88 -0.57 -0.29 0.00 -0.99 0.00 0.00 60.65 59.68 1wot s ILE 93 Cb -1.02 -1.31 -0.00 0.00 2.95 0.00 0.00 42.46 43.07 1wot s ILE 93 CO 0.52 0.43 1.34 -2.16 -1.79 0.00 0.00 174.94 173.28 1wot s PRO 94 N 1.16 3.91 0.00 0.37 0.04 -1.26 -1.88 135.00 137.33 1wot s PRO 94 Ca -0.03 1.31 0.30 0.00 0.04 0.00 0.00 61.00 62.62 1wot s PRO 94 Cb -0.14 -3.90 1.52 0.00 0.04 0.00 0.00 34.50 32.02 1wot s PRO 94 CO -0.04 -1.13 2.01 -0.11 0.04 0.00 0.00 177.00 177.77