#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 1.49 -0.17 1.61 7.64 -1.26 -4.95 113.62 117.99 1wot n SER -1 Ca 0.00 1.18 0.00 0.00 1.01 0.00 0.00 58.87 61.06 1wot n SER -1 Cb 0.00 -1.31 0.00 0.00 -1.01 0.00 0.00 64.21 61.89 1wot n SER -1 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 1wot n HIS 0 N 0.30 -0.14 -2.76 1.43 -0.00 -1.26 -5.09 115.22 107.70 1wot n HIS 0 Ca 0.09 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 57.78 1wot n HIS 0 Cb 0.32 0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 30.28 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 0.00 -3.47 -3.81 -0.41 1.56 -1.26 -5.03 117.12 104.70 1wot n MET 1 Ca 0.00 2.73 -0.21 0.00 -0.27 0.00 0.00 57.70 59.95 1wot n MET 1 Cb 0.00 -4.01 -0.04 0.00 2.15 0.00 0.00 33.22 31.32 1wot n MET 1 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 1wot s ASP 2 N -0.73 5.11 0.06 6.12 1.11 -1.26 -5.02 116.67 122.05 1wot s ASP 2 Ca -0.16 -0.61 -0.19 0.00 0.18 0.00 0.00 52.55 51.77 1wot s ASP 2 Cb 0.01 -0.83 -0.13 0.00 1.07 0.00 0.00 42.92 43.05 1wot s ASP 2 CO 0.58 -0.42 1.37 -0.07 1.18 0.00 0.00 175.17 177.81 1wot h LEU 3 N 1.25 0.48 -0.77 1.23 4.07 -1.96 -0.71 115.31 118.91 1wot h LEU 3 Ca -0.44 -0.48 0.14 0.00 0.08 0.00 0.00 57.88 57.18 1wot h LEU 3 Cb 1.26 -0.14 -0.09 0.00 1.08 0.00 0.00 40.66 42.77 1wot h LEU 3 CO 0.59 0.86 0.33 -0.33 -1.08 0.00 0.00 178.44 178.82 1wot h GLU 4 N 0.11 0.48 -0.06 1.13 4.39 -2.00 0.15 114.58 118.79 1wot h GLU 4 Ca 0.03 -0.03 -0.16 0.00 0.34 0.00 0.00 59.36 59.54 1wot h GLU 4 Cb 0.73 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 29.26 1wot h GLU 4 CO 0.05 0.32 -0.66 1.15 -1.16 0.00 0.00 179.01 178.70 1wot h THR 5 N 0.49 1.40 -0.44 1.13 2.02 -1.95 -2.76 112.91 112.80 1wot h THR 5 Ca 0.42 -2.10 -0.01 0.00 0.77 0.00 0.00 66.41 65.49 1wot h THR 5 Cb 0.61 2.08 -0.02 0.00 -1.74 0.00 0.00 68.15 69.08 1wot h THR 5 CO -0.38 0.62 0.24 -0.07 0.37 0.00 0.00 175.52 176.30 1wot h LEU 6 N 0.19 0.53 -0.22 2.58 4.07 0.79 0.52 115.31 123.77 1wot h LEU 6 Ca -0.01 -0.03 -0.18 0.00 0.08 0.00 0.00 57.88 57.74 1wot h LEU 6 Cb 1.20 -0.13 0.00 0.00 1.08 0.00 0.00 40.66 42.81 1wot h LEU 6 CO 0.10 0.42 -0.56 0.03 -1.08 0.00 0.00 178.44 177.36 1wot h ARG 7 N 0.61 0.76 0.20 1.13 3.08 -0.82 0.11 114.38 119.45 1wot h ARG 7 Ca 0.16 -0.53 -0.01 0.00 0.07 0.00 0.00 59.98 59.67 1wot h ARG 7 Cb 0.01 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.14 1wot h ARG 7 CO -0.03 1.15 -0.09 0.00 -1.07 0.00 0.00 179.97 179.93 1wot h ALA 8 N 0.61 -0.27 -0.23 0.04 0.00 -1.07 -1.09 119.26 117.25 1wot h ALA 8 Ca -0.01 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 1wot h ALA 8 Cb 1.17 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 1wot h ALA 8 CO 0.12 -0.61 -0.13 0.07 0.00 0.00 0.00 179.25 178.70 1wot h ARG 9 N -0.34 0.38 -0.47 0.00 0.11 -0.96 -2.09 114.38 111.01 1wot h ARG 9 Ca -0.03 -0.10 -0.02 0.00 0.10 0.00 0.00 59.98 59.94 1wot h ARG 9 Cb 0.26 -0.05 -0.02 0.00 1.11 0.00 0.00 29.97 31.27 1wot h ARG 9 CO 0.04 0.51 0.22 0.00 0.10 0.00 0.00 179.97 180.84 1wot h ARG 10 N 0.36 0.66 -0.08 0.08 -0.00 -0.32 1.59 114.38 116.66 1wot h ARG 10 Ca 0.07 -0.08 -0.04 0.00 -0.50 0.00 0.00 59.98 59.43 1wot h ARG 10 Cb 0.44 -0.13 -0.00 0.00 0.00 0.00 0.00 29.97 30.28 1wot h ARG 10 CO 0.03 0.52 -0.10 1.49 0.00 0.00 0.00 179.97 181.91 1wot h GLU 11 N 0.66 0.20 -0.19 0.04 4.57 -0.54 0.16 114.58 119.48 1wot h GLU 11 Ca 0.17 -0.11 -0.15 0.00 -1.18 0.00 0.00 59.36 58.08 1wot h GLU 11 Cb 0.09 0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.68 1wot h GLU 11 CO -0.02 0.66 -0.51 0.00 -1.18 0.00 0.00 179.01 177.96 1wot h ALA 12 N 0.54 0.76 -0.35 2.92 0.00 -1.09 -2.78 119.26 119.26 1wot h ALA 12 Ca 0.01 -0.49 -0.11 0.00 0.00 0.00 0.00 54.91 54.32 1wot h ALA 12 Cb 0.63 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1wot h ALA 12 CO 0.02 0.68 -0.22 0.28 0.00 0.00 0.00 179.25 180.01 1wot h VAL 13 N 0.42 1.27 -0.68 0.00 2.07 0.23 -1.43 116.25 118.12 1wot h VAL 13 Ca 0.02 -1.29 0.02 0.00 0.82 0.00 0.00 66.70 66.27 1wot h VAL 13 Cb 1.03 1.23 -0.04 0.00 -1.52 0.00 0.00 31.29 31.99 1wot h VAL 13 CO 0.09 0.43 0.43 -0.07 0.02 0.00 0.00 177.57 178.47 1wot h LEU 14 N 0.60 0.72 -0.82 2.57 -0.00 -0.45 2.38 115.31 120.32 1wot h LEU 14 Ca 0.09 -0.01 -0.11 0.00 -0.00 0.00 0.00 57.88 57.85 1wot h LEU 14 Cb 0.69 -0.16 -0.01 0.00 -0.00 0.00 0.00 40.66 41.18 1wot h LEU 14 CO 0.05 0.51 -0.28 -1.28 -0.00 0.00 0.00 178.44 177.44 1wot h SER 15 N 0.86 0.58 0.01 -0.43 0.87 -1.22 -1.66 113.55 112.55 1wot h SER 15 Ca 0.27 -0.21 -0.24 0.00 -1.23 0.00 0.00 61.79 60.37 1wot h SER 15 Cb -0.02 -0.16 0.02 0.00 -0.44 0.00 0.00 62.40 61.80 1wot h SER 15 CO -0.09 0.83 -0.94 0.25 -0.53 0.00 0.00 176.83 176.35 1wot h LEU 16 N 0.49 0.82 -1.92 2.23 6.46 -0.18 -2.91 115.31 120.30 1wot h LEU 16 Ca 0.07 -0.75 0.05 0.00 -0.12 0.00 0.00 57.88 57.13 1wot h LEU 16 Cb 0.74 -0.25 -0.01 0.00 -0.73 0.00 0.00 40.66 40.40 1wot h LEU 16 CO 0.06 1.46 0.17 0.00 -0.62 0.00 0.00 178.44 179.51 1wot h ALA 18 N 1.87 0.88 0.00 0.00 0.00 -1.19 0.72 119.26 121.54 1wot h ALA 18 Ca 0.11 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.52 1wot h ALA 18 Cb 0.31 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1wot h ALA 18 CO -0.01 0.69 0.00 0.00 0.00 0.00 0.00 179.25 179.93 1wot h ARG 19 N 0.24 0.00 0.01 0.00 -0.00 -0.29 -3.09 114.38 111.25 1wot h ARG 19 Ca 0.00 0.00 -0.37 0.00 -0.50 0.00 0.00 59.98 59.11 1wot h ARG 19 Cb 1.03 0.00 -0.06 0.00 0.00 0.00 0.00 29.97 30.94 1wot h ARG 19 CO 0.09 0.00 -2.33 0.72 0.00 0.00 0.00 179.97 178.45 1wot n HIS 20 N -2.92 0.20 0.00 3.04 8.25 -0.55 -5.03 115.22 118.21 1wot n HIS 20 Ca 0.02 0.06 0.00 0.00 -0.26 0.00 0.00 57.72 57.54 1wot n HIS 20 Cb 0.36 -1.03 0.00 0.00 1.12 0.00 0.00 29.99 30.44 1wot n HIS 20 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1wot n GLY 21 N 1.94 0.64 2.73 -1.41 0.00 0.23 -4.89 105.19 104.43 1wot n GLY 21 Ca -0.36 -0.51 -0.19 0.00 0.00 0.00 0.00 46.02 44.96 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 -0.28 -0.22 4.61 0.00 0.18 -3.56 121.76 122.49 1wot s ALA 22 Ca 0.00 -0.21 0.06 0.00 0.00 0.00 0.00 51.96 51.81 1wot s ALA 22 Cb 0.00 -1.60 -0.18 0.00 0.00 0.00 0.00 23.12 21.34 1wot s ALA 22 CO 0.00 -1.54 -0.13 1.33 0.00 0.00 0.00 175.76 175.42 1wot n VAL 23 N 5.31 1.32 -1.14 0.00 0.24 -0.52 -4.25 118.33 119.29 1wot n VAL 23 Ca -0.04 -0.59 -0.16 0.00 -2.04 0.00 0.00 64.34 61.51 1wot n VAL 23 Cb 0.47 -1.08 -0.13 0.00 -1.47 0.00 0.00 33.84 31.63 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 -3.03 2.10 -1.89 7.34 5.12 -1.25 -4.89 116.66 120.16 1wot n ARG 24 Ca -0.38 -1.39 -0.38 0.00 -1.93 0.00 0.00 57.85 53.77 1wot n ARG 24 Cb 0.99 -2.02 -0.03 0.00 -1.16 0.00 0.00 32.46 30.24 1wot n ARG 24 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 1wot s VAL 25 N -0.05 3.26 0.05 1.55 -7.23 -1.26 -3.67 120.40 113.05 1wot s VAL 25 Ca 0.63 0.17 -0.16 0.00 -1.81 0.00 0.00 61.98 60.80 1wot s VAL 25 Cb 0.33 -3.62 0.03 0.00 0.56 0.00 0.00 36.38 33.68 1wot s VAL 25 CO -0.07 -0.58 0.37 -0.13 -0.31 0.00 0.00 175.10 174.38 1wot s ARG 26 N 7.26 0.89 -0.18 4.82 0.52 -0.79 -4.22 118.95 127.26 1wot s ARG 26 Ca 0.78 -0.44 -0.03 0.00 -0.52 0.00 0.00 55.73 55.52 1wot s ARG 26 Cb -0.15 0.39 -0.02 0.00 0.52 0.00 0.00 34.95 35.70 1wot s ARG 26 CO 0.24 -0.30 -0.06 0.08 0.02 0.00 0.00 175.30 175.27 1wot s VAL 27 N -2.61 3.46 -0.03 3.52 1.01 0.20 -1.44 120.40 124.50 1wot s VAL 27 Ca -0.04 -0.49 0.05 0.00 0.00 0.00 0.00 61.98 61.50 1wot s VAL 27 Cb -0.01 -2.53 -0.01 0.00 0.00 0.00 0.00 36.38 33.84 1wot s VAL 27 CO -0.03 0.47 -0.20 0.72 0.00 0.00 0.00 175.10 176.06 1wot s PHE 28 N 0.86 1.86 0.00 5.22 -0.71 -1.26 0.19 117.98 124.15 1wot s PHE 28 Ca -0.02 -0.47 0.00 0.00 -1.04 0.00 0.00 56.93 55.41 1wot s PHE 28 Cb -0.15 -1.23 0.00 0.00 -1.21 0.00 0.00 43.02 40.44 1wot s PHE 28 CO 0.01 -0.12 0.00 0.41 -1.34 0.00 0.00 175.22 174.18 1wot n GLY 29 N 2.89 -0.27 0.16 1.99 0.00 -1.26 -4.53 105.19 104.17 1wot n GLY 29 Ca -0.17 -2.21 -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 0.23 0.00 0.00 0.00 173.32 173.55 1wot h SER 30 N 0.00 0.12 -0.55 1.61 0.87 -1.96 -3.03 113.55 110.61 1wot h SER 30 Ca 0.00 -0.07 0.03 0.00 -1.23 0.00 0.00 61.79 60.53 1wot h SER 30 Cb 0.00 -0.04 -0.04 0.00 -0.44 0.00 0.00 62.40 61.88 1wot h SER 30 CO 0.00 0.67 0.32 -0.37 -0.53 0.00 0.00 176.83 176.92 1wot h VAL 31 N 0.08 1.02 -0.77 2.23 -1.51 -1.40 0.27 116.25 116.18 1wot h VAL 31 Ca -0.00 -0.21 0.19 0.00 -1.23 0.00 0.00 66.70 65.44 1wot h VAL 31 Cb 1.04 0.35 -0.04 0.00 -2.13 0.00 0.00 31.29 30.51 1wot h VAL 31 CO 0.08 0.11 0.53 0.00 -1.23 0.00 0.00 177.57 177.06 1wot h ALA 32 N 1.26 2.39 0.00 5.19 0.00 -1.76 1.02 119.26 127.35 1wot h ALA 32 Ca 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1wot h ALA 32 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1wot h ALA 32 CO -0.12 -0.61 -0.34 0.00 0.00 0.00 0.00 179.25 178.18 1wot h ARG 33 N 0.22 0.00 0.00 0.00 2.47 -0.99 -3.47 114.38 112.61 1wot h ARG 33 Ca 0.38 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.10 1wot h ARG 33 Cb 1.15 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.47 1wot h ARG 33 CO -0.08 0.00 0.00 0.41 0.56 0.00 0.00 179.97 180.86 1wot n GLY 34 N 1.18 1.86 3.11 0.04 0.00 0.35 -5.11 105.19 106.62 1wot n GLY 34 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.56 2.51 -0.30 1.61 2.02 0.74 -4.94 118.70 119.79 1wot s GLU 35 Ca 0.00 -0.67 -0.15 0.00 0.02 0.00 0.00 54.97 54.16 1wot s GLU 35 Cb 0.00 -2.05 0.18 0.00 0.10 0.00 0.00 34.13 32.35 1wot s GLU 35 CO 0.00 -0.01 1.13 0.00 0.02 0.00 0.00 175.26 176.41 1wot s ALA 36 N 0.81 -3.57 1.00 5.21 0.00 -1.26 -1.16 121.76 122.79 1wot s ALA 36 Ca -0.09 1.42 -0.17 0.00 0.00 0.00 0.00 51.96 53.12 1wot s ALA 36 Cb -0.16 -2.51 -0.14 0.00 0.00 0.00 0.00 23.12 20.31 1wot s ALA 36 CO 0.00 -1.42 -0.78 -2.13 0.00 0.00 0.00 175.76 171.44 1wot n ARG 37 N 5.40 -0.02 0.00 0.00 0.63 -1.26 -4.79 116.66 116.61 1wot n ARG 37 Ca -0.08 -0.00 0.15 0.00 -0.92 0.00 0.00 57.85 57.00 1wot n ARG 37 Cb 0.54 -1.06 0.81 0.00 0.45 0.00 0.00 32.46 33.21 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1wot n GLU 38 N 2.22 0.65 0.00 -0.14 -0.58 -1.26 -2.83 120.64 118.70 1wot n GLU 38 Ca -0.01 -0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.70 1wot n GLU 38 Cb 0.57 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.94 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1wot n ASP 39 N -1.15 1.05 -2.82 1.62 -0.08 -1.26 -5.06 116.55 108.84 1wot n ASP 39 Ca 0.18 -1.44 -0.07 0.00 -1.51 0.00 0.00 54.79 51.95 1wot n ASP 39 Cb 0.20 0.00 0.03 0.00 2.34 0.00 0.00 41.12 43.69 1wot n ASP 39 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 1wot n SER 40 N -0.22 0.50 -4.74 1.67 7.64 -1.13 -5.13 113.62 112.21 1wot n SER 40 Ca 0.00 -1.39 -0.23 0.00 1.01 0.00 0.00 58.87 58.25 1wot n SER 40 Cb 0.28 -0.17 -0.06 0.00 -1.01 0.00 0.00 64.21 63.25 1wot n SER 40 CO 0.00 0.00 0.00 1.51 -3.01 0.00 0.00 175.04 173.54 1wot s ASP 41 N -2.17 4.60 -0.26 6.43 -4.77 -1.26 -4.87 116.67 114.37 1wot s ASP 41 Ca 0.19 -0.88 -0.06 0.00 -3.30 0.00 0.00 52.55 48.50 1wot s ASP 41 Cb -0.01 -0.62 -0.01 0.00 -1.09 0.00 0.00 42.92 41.18 1wot s ASP 41 CO 0.13 -0.40 0.04 -0.22 0.70 0.00 0.00 175.17 175.42 1wot s LEU 42 N -3.88 3.42 -0.18 2.11 1.98 -1.26 -4.85 118.68 116.01 1wot s LEU 42 Ca 0.39 -0.41 -0.26 0.00 -2.89 0.00 0.00 54.13 50.97 1wot s LEU 42 Cb -0.00 -1.86 -0.01 0.00 0.66 0.00 0.00 46.19 44.97 1wot s LEU 42 CO 0.23 -0.08 0.85 -1.81 -1.89 0.00 0.00 176.35 173.65 1wot s ASP 43 N 1.54 6.96 -0.07 3.68 1.11 -1.26 -1.75 116.67 126.89 1wot s ASP 43 Ca 0.05 1.19 0.00 0.00 0.18 0.00 0.00 52.55 53.97 1wot s ASP 43 Cb -0.16 -2.46 0.02 0.00 1.07 0.00 0.00 42.92 41.40 1wot s ASP 43 CO 0.01 -0.44 -0.05 -0.22 1.18 0.00 0.00 175.17 175.66 1wot s LEU 44 N 2.31 1.16 -0.32 1.23 2.96 -0.84 -4.04 118.68 121.15 1wot s LEU 44 Ca 0.39 -0.18 -0.15 0.00 -0.22 0.00 0.00 54.13 53.96 1wot s LEU 44 Cb -0.16 -0.58 -0.02 0.00 0.50 0.00 0.00 46.19 45.92 1wot s LEU 44 CO 0.11 -0.09 0.39 -0.22 -1.32 0.00 0.00 176.35 175.22 1wot s LEU 45 N 1.30 4.27 0.08 -0.68 2.96 -0.52 0.18 118.68 126.27 1wot s LEU 45 Ca -0.04 -0.01 0.02 0.00 -0.22 0.00 0.00 54.13 53.88 1wot s LEU 45 Cb -0.14 -2.41 -0.04 0.00 0.50 0.00 0.00 46.19 44.11 1wot s LEU 45 CO -0.02 -0.30 -0.07 0.68 -1.32 0.00 0.00 176.35 175.31 1wot s VAL 46 N 2.09 0.68 -0.14 1.68 -7.23 0.31 -1.89 120.40 115.91 1wot s VAL 46 Ca 0.14 -1.64 0.01 0.00 -1.81 0.00 0.00 61.98 58.68 1wot s VAL 46 Cb -0.16 -1.32 0.02 0.00 0.56 0.00 0.00 36.38 35.48 1wot s VAL 46 CO 0.11 -0.68 -0.15 0.00 -0.31 0.00 0.00 175.10 174.06 1wot s ALA 47 N -2.80 1.86 -0.22 1.32 0.00 -1.26 -1.85 121.76 118.81 1wot s ALA 47 Ca 0.04 -0.88 -0.17 0.00 0.00 0.00 0.00 51.96 50.96 1wot s ALA 47 Cb -0.00 -0.98 -0.03 0.00 0.00 0.00 0.00 23.12 22.11 1wot s ALA 47 CO -0.03 -0.24 0.48 -0.06 0.00 0.00 0.00 175.76 175.91 1wot s PHE 48 N 1.25 3.33 0.33 0.00 0.08 -1.23 -1.44 117.98 120.29 1wot s PHE 48 Ca -0.00 0.66 -0.05 0.00 0.12 0.00 0.00 56.93 57.66 1wot s PHE 48 Cb -0.14 -2.64 0.08 0.00 -0.57 0.00 0.00 43.02 39.75 1wot s PHE 48 CO -0.07 -0.15 0.20 -0.85 -0.10 0.00 0.00 175.22 174.26 1wot n GLU 49 N 4.99 -2.52 -2.83 0.44 0.28 -1.26 -4.94 120.64 114.80 1wot n GLU 49 Ca -0.06 -0.34 -0.33 0.00 -0.16 0.00 0.00 57.16 56.28 1wot n GLU 49 Cb 0.50 -0.42 -0.07 0.00 1.43 0.00 0.00 31.44 32.89 1wot n GLU 49 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 1wot s GLU 50 N -3.48 4.18 0.00 3.44 0.41 -1.26 -3.81 118.70 118.18 1wot s GLU 50 Ca 0.15 1.05 0.00 0.00 -0.41 0.00 0.00 54.97 55.76 1wot s GLU 50 Cb -0.03 -2.21 0.00 0.00 -1.78 0.00 0.00 34.13 30.12 1wot s GLU 50 CO 0.13 -0.02 0.00 0.41 -0.49 0.00 0.00 175.26 175.28 1wot n GLY 51 N -0.68 2.97 3.84 -1.39 0.00 -1.26 -5.04 105.19 103.63 1wot n GLY 51 Ca 0.07 -0.41 -0.31 0.00 0.00 0.00 0.00 46.02 45.37 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 0.00 3.42 0.29 1.61 1.81 -1.25 -5.08 118.95 119.76 1wot s ARG 52 Ca 0.00 0.91 0.03 0.00 -1.72 0.00 0.00 55.73 54.95 1wot s ARG 52 Cb 0.00 -2.06 -0.04 0.00 -0.45 0.00 0.00 34.95 32.41 1wot s ARG 52 CO 0.00 -0.71 0.16 0.95 -0.68 0.00 0.00 175.30 175.02 1wot s THR 53 N -2.94 0.29 0.51 0.02 -4.23 -1.26 -5.01 115.64 103.02 1wot s THR 53 Ca 0.58 -2.00 0.18 0.00 -1.18 0.00 0.00 61.69 59.27 1wot s THR 53 Cb -0.12 -2.52 0.31 0.00 1.34 0.00 0.00 72.50 71.51 1wot s THR 53 CO 0.48 0.00 2.09 -0.07 -0.54 0.00 0.00 174.62 176.58 1wot h LEU 54 N 2.26 0.05 -0.68 4.79 -0.00 -1.98 -0.40 115.31 119.35 1wot h LEU 54 Ca -0.33 -0.00 0.08 0.00 -0.00 0.00 0.00 57.88 57.63 1wot h LEU 54 Cb 1.25 -0.01 -0.07 0.00 -0.00 0.00 0.00 40.66 41.83 1wot h LEU 54 CO 0.51 0.03 0.34 0.25 -0.00 0.00 0.00 178.44 179.57 1wot h LEU 55 N 0.06 0.45 -0.55 1.67 7.12 -1.99 0.47 115.31 122.53 1wot h LEU 55 Ca 0.10 0.05 -0.15 0.00 0.13 0.00 0.00 57.88 58.01 1wot h LEU 55 Cb 0.32 -0.02 -0.01 0.00 -0.53 0.00 0.00 40.66 40.42 1wot h LEU 55 CO -0.01 0.27 -0.45 0.44 -0.13 0.00 0.00 178.44 178.56 1wot h ASP 56 N 0.59 0.71 -0.69 1.25 3.32 -1.47 -2.43 116.42 117.70 1wot h ASP 56 Ca 0.33 -0.34 -0.03 0.00 0.02 0.00 0.00 57.03 57.01 1wot h ASP 56 Cb 0.31 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.63 1wot h ASP 56 CO -0.25 1.05 0.34 0.45 -1.72 0.00 0.00 179.24 179.11 1wot h HIS 57 N 0.53 1.00 -0.58 4.55 3.86 -0.43 0.81 115.15 124.88 1wot h HIS 57 Ca 0.03 -0.04 -0.06 0.00 -1.16 0.00 0.00 60.37 59.14 1wot h HIS 57 Cb 0.99 -0.31 -0.02 0.00 1.06 0.00 0.00 27.41 29.12 1wot h HIS 57 CO 0.05 0.73 0.11 0.00 0.86 0.00 0.00 177.93 179.68 1wot h ALA 58 N 1.37 0.77 -0.43 2.45 0.00 0.09 -1.22 119.26 122.29 1wot h ALA 58 Ca 0.24 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1wot h ALA 58 Cb 0.10 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1wot h ALA 58 CO -0.03 0.51 -0.07 0.00 0.00 0.00 0.00 179.25 179.66 1wot h ARG 59 N 0.86 0.74 -0.35 0.00 3.08 -0.88 -1.72 114.38 116.12 1wot h ARG 59 Ca 0.18 -0.22 -0.02 0.00 0.07 0.00 0.00 59.98 59.99 1wot h ARG 59 Cb 0.39 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.36 1wot h ARG 59 CO 0.01 0.80 0.14 1.25 -1.07 0.00 0.00 179.97 181.10 1wot h LEU 60 N 0.68 0.48 -0.59 3.04 6.46 -0.46 0.29 115.31 125.22 1wot h LEU 60 Ca 0.12 -0.17 0.03 0.00 -0.12 0.00 0.00 57.88 57.74 1wot h LEU 60 Cb 0.52 -0.12 -0.04 0.00 -0.73 0.00 0.00 40.66 40.29 1wot h LEU 60 CO 0.03 0.52 0.36 0.50 -0.62 0.00 0.00 178.44 179.23 1wot h LYS 61 N 0.41 0.70 -0.37 1.25 3.11 -0.96 0.95 116.57 121.67 1wot h LYS 61 Ca 0.12 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 57.84 1wot h LYS 61 Cb 0.19 -0.16 -0.02 0.00 -1.00 0.00 0.00 32.23 31.24 1wot h LYS 61 CO -0.01 0.46 -0.07 1.37 -2.81 0.00 0.00 179.45 178.39 1wot h LEU 62 N 0.72 0.60 -0.41 5.20 8.10 -0.94 0.23 115.31 128.81 1wot h LEU 62 Ca 0.24 -0.15 -0.17 0.00 0.11 0.00 0.00 57.88 57.90 1wot h LEU 62 Cb 0.01 -0.16 -0.00 0.00 -0.44 0.00 0.00 40.66 40.07 1wot h LEU 62 CO -0.10 0.72 -0.56 0.00 -4.11 0.00 0.00 178.44 174.39 1wot h ALA 63 N 1.35 0.58 -0.29 0.17 0.00 0.93 -2.51 119.26 119.48 1wot h ALA 63 Ca 0.11 -0.52 -0.13 0.00 0.00 0.00 0.00 54.91 54.37 1wot h ALA 63 Cb 0.48 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1wot h ALA 63 CO 0.03 0.69 -0.35 -0.07 0.00 0.00 0.00 179.25 179.54 1wot h LEU 64 N 0.53 0.69 -1.67 0.00 3.38 0.14 -2.43 115.31 115.96 1wot h LEU 64 Ca 0.01 -0.29 -0.04 0.00 0.09 0.00 0.00 57.88 57.65 1wot h LEU 64 Cb 1.14 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.69 1wot h LEU 64 CO 0.11 0.98 -0.18 -0.33 0.09 0.00 0.00 178.44 179.11 1wot h GLU 65 N 0.55 0.00 0.02 1.13 5.08 -0.40 0.35 114.58 121.31 1wot h GLU 65 Ca 0.06 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1wot h GLU 65 Cb 0.86 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.11 1wot h GLU 65 CO 0.07 0.18 -0.01 0.78 -1.00 0.00 0.00 179.01 179.04 1wot h GLY 66 N 0.60 -0.03 0.96 -3.84 0.00 -1.01 1.89 103.07 101.65 1wot h GLY 66 Ca -0.00 0.01 -0.06 0.00 0.00 0.00 0.00 47.33 47.28 1wot h GLY 66 CO 0.02 -0.01 0.03 1.41 0.00 0.00 0.00 176.54 177.99 1wot h LEU 67 N -0.66 0.72 0.00 3.11 3.38 -1.22 -2.31 115.31 118.32 1wot h LEU 67 Ca -0.00 -0.29 0.00 0.00 0.09 0.00 0.00 57.88 57.68 1wot h LEU 67 Cb 0.62 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.18 1wot h LEU 67 CO 0.00 0.83 -0.17 0.18 0.09 0.00 0.00 178.44 179.38 1wot n LEU 68 N -4.44 0.78 -1.08 1.67 4.77 0.12 -4.88 117.00 113.94 1wot n LEU 68 Ca -0.00 0.48 -0.08 0.00 -0.03 0.00 0.00 56.01 56.38 1wot n LEU 68 Cb 0.27 -0.28 -0.04 0.00 -2.33 0.00 0.00 43.42 41.05 1wot n LEU 68 CO 0.40 -0.15 -0.08 0.61 -1.33 0.00 0.00 177.39 176.85 1wot n GLY 69 N 1.32 0.78 3.31 -0.72 0.00 0.64 -4.84 105.19 105.68 1wot n GLY 69 Ca 0.05 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.61 0.08 0.22 1.61 -7.23 -0.92 -4.97 120.40 107.58 1wot s VAL 70 Ca 0.00 -1.41 -0.31 0.00 -1.81 0.00 0.00 61.98 58.45 1wot s VAL 70 Cb 0.00 -1.81 -0.15 0.00 0.56 0.00 0.00 36.38 34.98 1wot s VAL 70 CO 0.00 -0.34 1.17 0.54 -0.31 0.00 0.00 175.10 176.16 1wot n ARG 71 N -0.19 1.41 -4.32 4.82 1.74 -1.26 -4.40 116.66 114.46 1wot n ARG 71 Ca -0.08 0.50 -0.18 0.00 -0.77 0.00 0.00 57.85 57.32 1wot n ARG 71 Cb 0.63 -1.99 -0.15 0.00 -1.02 0.00 0.00 32.46 29.93 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 -0.44 0.66 -0.21 1.55 1.01 -1.26 -4.34 120.40 117.36 1wot s VAL 72 Ca 0.67 -0.39 0.02 0.00 0.00 0.00 0.00 61.98 62.28 1wot s VAL 72 Cb -0.76 -0.56 0.04 0.00 0.00 0.00 0.00 36.38 35.10 1wot s VAL 72 CO 0.54 0.16 -0.12 -0.62 0.00 0.00 0.00 175.10 175.06 1wot s ASP 73 N -0.26 3.66 -0.06 3.32 2.15 -0.72 -4.88 116.67 119.88 1wot s ASP 73 Ca 0.03 -1.00 -0.03 0.00 0.43 0.00 0.00 52.55 51.98 1wot s ASP 73 Cb -0.04 -1.38 -0.04 0.00 -0.30 0.00 0.00 42.92 41.17 1wot s ASP 73 CO -0.00 -0.13 0.10 -0.63 -0.17 0.00 0.00 175.17 174.33 1wot s ILE 74 N 1.29 5.01 0.04 4.11 1.01 -1.26 -1.99 121.20 129.40 1wot s ILE 74 Ca -0.02 -0.12 0.07 0.00 0.00 0.00 0.00 60.65 60.58 1wot s ILE 74 Cb -0.17 -3.22 -0.03 0.00 0.01 0.00 0.00 42.46 39.06 1wot s ILE 74 CO -0.08 0.50 -0.20 -0.69 0.00 0.00 0.00 174.94 174.47 1wot s VAL 75 N -1.08 2.63 -0.20 2.92 1.01 0.46 -4.88 120.40 121.25 1wot s VAL 75 Ca 0.18 -1.21 -0.02 0.00 0.00 0.00 0.00 61.98 60.93 1wot s VAL 75 Cb -0.12 -2.08 0.00 0.00 0.00 0.00 0.00 36.38 34.18 1wot s VAL 75 CO 0.08 0.36 -0.10 -0.94 0.00 0.00 0.00 175.10 174.50 1wot s SER 76 N -1.34 3.86 0.51 3.32 1.04 -1.25 -0.53 113.70 119.31 1wot s SER 76 Ca 0.14 -0.48 0.46 0.00 0.48 0.00 0.00 55.95 56.55 1wot s SER 76 Cb -0.10 -1.64 1.60 0.00 0.10 0.00 0.00 66.02 65.98 1wot s SER 76 CO 0.04 -0.00 1.44 -0.62 0.98 0.00 0.00 173.24 175.08 1wot n GLU 77 N 4.66 -0.00 0.12 4.02 1.02 -0.77 0.18 120.64 129.87 1wot n GLU 77 Ca -0.19 1.01 -0.13 0.00 -0.02 0.00 0.00 57.16 57.82 1wot n GLU 77 Cb 0.51 -2.32 -0.07 0.00 -0.02 0.00 0.00 31.44 29.54 1wot n GLU 77 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1wot h ARG 78 N 0.00 -0.23 -0.53 3.49 2.43 -1.93 -2.77 114.38 114.83 1wot h ARG 78 Ca 0.87 0.02 -0.09 0.00 -0.81 0.00 0.00 59.98 59.97 1wot h ARG 78 Cb 3.49 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 33.07 1wot h ARG 78 CO -0.02 -0.15 -0.04 0.78 -1.51 0.00 0.00 179.97 179.03 1wot h GLY 79 N -0.24 1.01 -4.45 2.80 0.00 0.15 -3.44 103.07 98.90 1wot h GLY 79 Ca -0.02 -0.74 -0.57 0.00 0.00 0.00 0.00 47.33 46.00 1wot h GLY 79 CO 0.02 0.68 0.61 1.04 0.00 0.00 0.00 176.54 178.89 1wot n LEU 80 N -4.18 3.40 -4.72 3.11 4.77 -0.76 -4.95 117.00 113.66 1wot n LEU 80 Ca 0.02 1.16 -0.30 0.00 -0.03 0.00 0.00 56.01 56.87 1wot n LEU 80 Cb 0.35 -1.47 0.14 0.00 -2.33 0.00 0.00 43.42 40.11 1wot n LEU 80 CO 0.43 -0.41 0.67 0.00 -1.33 0.00 0.00 177.39 176.75 1wot s ALA 81 N -0.39 1.56 0.02 -1.18 0.00 -1.26 -4.81 121.76 115.69 1wot s ALA 81 Ca 0.63 -0.14 -0.19 0.00 0.00 0.00 0.00 51.96 52.27 1wot s ALA 81 Cb -0.60 -3.17 -0.21 0.00 0.00 0.00 0.00 23.12 19.13 1wot s ALA 81 CO 0.54 -2.34 1.15 -1.00 0.00 0.00 0.00 175.76 174.11 1wot h PRO 82 N -1.54 0.47 0.00 0.00 0.13 -1.93 0.28 132.00 129.41 1wot h PRO 82 Ca -0.50 -0.46 -0.09 0.00 -0.87 0.00 0.00 66.00 64.08 1wot h PRO 82 Cb 1.29 0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.53 1wot h PRO 82 CO 0.56 1.10 -0.44 0.07 -0.23 0.00 0.00 178.00 179.06 1wot h ARG 83 N 0.02 0.00 0.14 0.86 -0.00 -2.01 -3.18 114.38 110.20 1wot h ARG 83 Ca -0.07 0.00 -0.31 0.00 -0.00 0.00 0.00 59.98 59.61 1wot h ARG 83 Cb 1.29 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.26 1wot h ARG 83 CO 0.12 0.44 -1.49 -0.07 -0.00 0.00 0.00 179.97 178.97 1wot h LEU 84 N 0.00 0.47 -0.31 0.08 4.07 -1.94 -3.29 115.31 114.39 1wot h LEU 84 Ca -0.00 -0.60 0.07 0.00 0.08 0.00 0.00 57.88 57.42 1wot h LEU 84 Cb 1.21 -0.15 -0.07 0.00 1.08 0.00 0.00 40.66 42.73 1wot h LEU 84 CO 0.06 1.49 -0.13 -0.09 -1.08 0.00 0.00 178.44 178.69 1wot h ARG 85 N 0.08 -0.07 -0.80 1.13 2.43 -0.42 1.21 114.38 117.95 1wot h ARG 85 Ca -0.23 0.00 0.11 0.00 -0.81 0.00 0.00 59.98 59.05 1wot h ARG 85 Cb 2.03 0.02 -0.08 0.00 -0.42 0.00 0.00 29.97 31.52 1wot h ARG 85 CO 0.19 -0.05 0.43 1.49 -1.51 0.00 0.00 179.97 180.52 1wot h GLU 86 N -0.07 0.67 -0.15 0.20 4.81 -1.67 0.64 114.58 119.01 1wot h GLU 86 Ca 0.16 -0.04 -0.18 0.00 -0.13 0.00 0.00 59.36 59.17 1wot h GLU 86 Cb 0.31 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.54 1wot h GLU 86 CO -0.36 0.44 -0.65 1.96 -0.73 0.00 0.00 179.01 179.68 1wot h GLN 87 N 0.69 0.57 -0.66 1.92 4.20 -1.19 -2.92 115.11 117.72 1wot h GLN 87 Ca 0.40 -0.41 -0.07 0.00 0.06 0.00 0.00 58.65 58.63 1wot h GLN 87 Cb 0.45 0.07 -0.03 0.00 0.30 0.00 0.00 27.48 28.27 1wot h GLN 87 CO -0.29 1.03 0.14 0.28 -0.67 0.00 0.00 178.83 179.32 1wot h VAL 88 N 0.42 1.26 -0.52 -0.54 2.07 0.30 -2.65 116.25 116.58 1wot h VAL 88 Ca -0.01 -0.98 0.06 0.00 0.82 0.00 0.00 66.70 66.58 1wot h VAL 88 Cb 1.22 0.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.57 1wot h VAL 88 CO 0.12 0.37 0.24 -0.07 0.02 0.00 0.00 177.57 178.25 1wot h LEU 89 N 0.99 0.30 -2.01 2.57 3.38 0.29 1.51 115.31 122.35 1wot h LEU 89 Ca 0.20 0.04 0.06 0.00 0.09 0.00 0.00 57.88 58.28 1wot h LEU 89 Cb 0.40 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 1wot h LEU 89 CO 0.01 0.21 0.37 0.03 0.09 0.00 0.00 178.44 179.15 1wot h ARG 90 N 0.45 0.00 0.00 1.13 3.08 -1.28 0.17 114.38 117.93 1wot h ARG 90 Ca 0.24 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 60.10 1wot h ARG 90 Cb 0.20 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.22 1wot h ARG 90 CO -0.20 0.00 -2.02 0.39 -1.07 0.00 0.00 179.97 177.07 1wot n GLU 91 N -3.37 1.05 -1.68 0.04 -0.58 0.77 -4.95 120.64 111.91 1wot n GLU 91 Ca 0.03 -0.06 -0.42 0.00 -0.42 0.00 0.00 57.16 56.28 1wot n GLU 91 Cb 0.49 -1.42 -0.03 0.00 -0.57 0.00 0.00 31.44 29.91 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 -2.44 1.98 -2.37 0.62 0.00 0.48 -4.19 120.51 114.59 1wot n ALA 92 Ca -0.19 0.28 -0.29 0.00 0.00 0.00 0.00 53.44 53.24 1wot n ALA 92 Cb 0.84 -2.62 -0.15 0.00 0.00 0.00 0.00 19.45 17.51 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 3.33 2.03 0.38 0.00 -5.25 0.50 -4.82 121.20 117.37 1wot s ILE 93 Ca 0.84 -1.34 -0.25 0.00 -0.99 0.00 0.00 60.65 58.92 1wot s ILE 93 Cb -0.47 -1.74 -0.09 0.00 2.95 0.00 0.00 42.46 43.11 1wot s ILE 93 CO 0.39 0.34 1.06 -2.16 -1.79 0.00 0.00 174.94 172.78 1wot s PRO 94 N -1.20 4.22 0.00 0.37 0.04 -1.26 0.59 135.00 137.77 1wot s PRO 94 Ca 0.11 1.56 0.25 0.00 0.04 0.00 0.00 61.00 62.95 1wot s PRO 94 Cb -0.10 -2.63 0.37 0.00 0.04 0.00 0.00 34.50 32.18 1wot s PRO 94 CO 0.02 -0.10 1.36 -0.11 0.04 0.00 0.00 177.00 178.21