#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wot s SER -1 N 0.00 6.12 -0.30 1.61 0.01 -1.26 -4.89 113.70 114.99 1wot s SER -1 Ca 0.00 -1.80 -0.13 0.00 1.31 0.00 0.00 55.95 55.33 1wot s SER -1 Cb 0.00 -2.18 0.18 0.00 0.21 0.00 0.00 66.02 64.23 1wot s SER -1 CO 0.00 -0.83 1.01 -1.38 0.41 0.00 0.00 173.24 172.45 1wot s HIS 0 N 1.57 -0.63 0.32 2.43 0.00 -1.26 -5.18 115.29 112.53 1wot s HIS 0 Ca 0.03 0.82 0.05 0.00 -3.00 0.00 0.00 55.06 52.96 1wot s HIS 0 Cb -0.29 0.28 -0.03 0.00 -4.00 0.00 0.00 32.58 28.53 1wot s HIS 0 CO 0.03 -0.34 0.20 0.00 -1.00 0.00 0.00 174.74 173.63 1wot s MET 1 N 2.73 1.68 0.00 -0.38 0.00 -1.26 -5.05 119.30 117.02 1wot s MET 1 Ca 0.00 -1.97 0.00 0.00 0.00 0.00 0.00 55.69 53.72 1wot s MET 1 Cb -0.09 0.02 0.00 0.00 0.00 0.00 0.00 34.83 34.76 1wot s MET 1 CO -0.14 -0.53 0.00 -0.25 0.00 0.00 0.00 175.02 174.10 1wot n ASP 2 N -1.18 0.00 -0.15 -1.18 8.00 -1.26 -4.94 116.55 115.85 1wot n ASP 2 Ca 0.02 0.00 -0.08 0.00 0.71 0.00 0.00 54.79 55.44 1wot n ASP 2 Cb 0.64 0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.74 1wot n ASP 2 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 1wot h LEU 3 N 0.00 0.54 -0.53 0.64 -0.00 -2.02 0.52 115.31 114.46 1wot h LEU 3 Ca 0.00 -0.07 0.07 0.00 -0.00 0.00 0.00 57.88 57.87 1wot h LEU 3 Cb 0.00 -0.14 -0.06 0.00 -0.00 0.00 0.00 40.66 40.47 1wot h LEU 3 CO 0.00 0.45 0.22 -0.33 -0.00 0.00 0.00 178.44 178.78 1wot h GLU 4 N 0.58 0.40 -0.13 1.13 5.08 -2.00 -0.60 114.58 119.04 1wot h GLU 4 Ca 0.16 -0.02 -0.14 0.00 -1.00 0.00 0.00 59.36 58.35 1wot h GLU 4 Cb 0.02 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1wot h GLU 4 CO -0.03 0.27 -0.52 1.15 -1.00 0.00 0.00 179.01 178.88 1wot h THR 5 N 0.42 1.34 -0.58 1.13 2.02 -1.81 -2.82 112.91 112.61 1wot h THR 5 Ca 0.25 -1.78 0.05 0.00 0.77 0.00 0.00 66.41 65.70 1wot h THR 5 Cb 0.24 1.81 -0.05 0.00 -1.74 0.00 0.00 68.15 68.42 1wot h THR 5 CO -0.23 0.54 0.31 -0.07 0.37 0.00 0.00 175.52 176.44 1wot h LEU 6 N 0.29 0.47 -1.23 2.58 4.07 0.13 0.52 115.31 122.13 1wot h LEU 6 Ca 0.01 0.02 -0.06 0.00 0.08 0.00 0.00 57.88 57.94 1wot h LEU 6 Cb 1.01 -0.07 -0.02 0.00 1.08 0.00 0.00 40.66 42.67 1wot h LEU 6 CO 0.09 0.31 -0.07 0.03 -1.08 0.00 0.00 178.44 177.72 1wot h ARG 7 N 0.60 0.45 0.06 1.13 3.08 -1.03 2.55 114.38 121.22 1wot h ARG 7 Ca 0.25 -0.11 -0.00 0.00 0.07 0.00 0.00 59.98 60.19 1wot h ARG 7 Cb 0.13 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.13 1wot h ARG 7 CO -0.16 0.53 -0.03 0.00 -1.07 0.00 0.00 179.97 179.24 1wot h ALA 8 N 1.51 -0.08 -0.05 0.04 0.00 -0.86 -2.59 119.26 117.23 1wot h ALA 8 Ca 0.09 -0.24 -0.16 0.00 0.00 0.00 0.00 54.91 54.60 1wot h ALA 8 Cb 0.39 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1wot h ALA 8 CO 0.02 -0.29 -0.68 0.07 0.00 0.00 0.00 179.25 178.37 1wot h ARG 9 N -0.59 0.22 -0.41 0.00 -0.00 0.16 -2.98 114.38 110.78 1wot h ARG 9 Ca -0.01 -0.17 0.04 0.00 -0.00 0.00 0.00 59.98 59.84 1wot h ARG 9 Cb 0.51 0.03 -0.02 0.00 -0.00 0.00 0.00 29.97 30.49 1wot h ARG 9 CO 0.01 0.82 0.28 0.00 -0.00 0.00 0.00 179.97 181.08 1wot h ARG 10 N 0.15 0.39 -0.07 0.08 2.47 0.44 2.25 114.38 120.10 1wot h ARG 10 Ca -0.02 -0.02 -0.02 0.00 -1.26 0.00 0.00 59.98 58.66 1wot h ARG 10 Cb 1.22 -0.09 -0.00 0.00 -1.65 0.00 0.00 29.97 29.45 1wot h ARG 10 CO 0.10 0.26 -0.05 0.93 0.56 0.00 0.00 179.97 181.77 1wot h GLU 11 N 0.40 0.16 -0.06 0.04 5.08 -1.30 0.37 114.58 119.26 1wot h GLU 11 Ca 0.17 -0.08 -0.20 0.00 -1.00 0.00 0.00 59.36 58.26 1wot h GLU 11 Cb 0.19 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 1wot h GLU 11 CO -0.04 0.57 -0.78 0.00 -1.00 0.00 0.00 179.01 177.76 1wot h ALA 12 N 0.58 0.52 -0.30 3.43 0.00 -1.34 -2.95 119.26 119.20 1wot h ALA 12 Ca 0.01 -0.63 -0.11 0.00 0.00 0.00 0.00 54.91 54.18 1wot h ALA 12 Cb 0.54 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1wot h ALA 12 CO 0.01 0.77 -0.27 0.28 0.00 0.00 0.00 179.25 180.05 1wot h VAL 13 N 0.27 1.27 -0.53 0.00 2.07 0.38 -0.13 116.25 119.58 1wot h VAL 13 Ca -0.04 -1.35 0.02 0.00 0.82 0.00 0.00 66.70 66.15 1wot h VAL 13 Cb 1.38 1.34 -0.03 0.00 -1.52 0.00 0.00 31.29 32.45 1wot h VAL 13 CO 0.14 0.43 0.33 -0.07 0.02 0.00 0.00 177.57 178.42 1wot h LEU 14 N 0.52 0.55 -0.68 2.57 -0.00 -0.15 2.87 115.31 121.00 1wot h LEU 14 Ca 0.07 -0.00 -0.14 0.00 -0.00 0.00 0.00 57.88 57.81 1wot h LEU 14 Cb 0.73 -0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 41.26 1wot h LEU 14 CO 0.06 0.39 -0.54 -1.28 -0.00 0.00 0.00 178.44 177.07 1wot h SER 15 N 0.67 0.38 0.07 -0.43 0.87 -1.33 -2.49 113.55 111.28 1wot h SER 15 Ca 0.21 -0.20 -0.26 0.00 -1.23 0.00 0.00 61.79 60.31 1wot h SER 15 Cb -0.02 -0.11 0.02 0.00 -0.44 0.00 0.00 62.40 61.85 1wot h SER 15 CO -0.07 0.84 -1.01 0.25 -0.53 0.00 0.00 176.83 176.31 1wot h LEU 16 N 0.26 0.83 -0.70 2.23 6.46 -0.12 -2.98 115.31 121.29 1wot h LEU 16 Ca 0.01 -0.66 0.08 0.00 -0.12 0.00 0.00 57.88 57.18 1wot h LEU 16 Cb 1.03 -0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 40.64 1wot h LEU 16 CO 0.09 1.46 0.37 0.00 -0.62 0.00 0.00 178.44 179.74 1wot h ALA 18 N 1.40 1.71 0.00 0.00 0.00 -1.10 0.58 119.26 121.84 1wot h ALA 18 Ca 0.33 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1wot h ALA 18 Cb 0.28 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1wot h ALA 18 CO -0.23 0.24 0.00 0.00 0.00 0.00 0.00 179.25 179.26 1wot h ARG 19 N 0.38 0.00 -0.10 0.00 -0.00 -0.32 -1.50 114.38 112.84 1wot h ARG 19 Ca 0.10 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.58 1wot h ARG 19 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.03 1wot h ARG 19 CO -0.01 0.00 0.00 0.72 0.00 0.00 0.00 179.97 180.68 1wot n HIS 20 N -3.07 0.10 0.00 3.04 8.25 0.44 -4.94 115.22 119.04 1wot n HIS 20 Ca 0.00 -0.06 0.00 0.00 -0.26 0.00 0.00 57.72 57.41 1wot n HIS 20 Cb 0.28 -0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.39 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 1.18 3.12 3.61 -1.41 0.00 -0.29 -4.66 105.19 106.75 1wot n GLY 21 Ca 0.13 0.00 -0.50 0.00 0.00 0.00 0.00 46.02 45.65 1wot n GLY 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wot n ALA 22 N -0.99 -0.36 0.00 4.61 0.00 0.17 -1.74 120.51 122.20 1wot n ALA 22 Ca 0.00 0.50 0.00 0.00 0.00 0.00 0.00 53.44 53.94 1wot n ALA 22 Cb 0.00 -2.15 0.00 0.00 0.00 0.00 0.00 19.45 17.30 1wot n ALA 22 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1wot n VAL 23 N 2.76 0.01 -1.28 0.00 0.24 0.22 -2.44 118.33 117.84 1wot n VAL 23 Ca 0.18 0.00 -0.37 0.00 -2.04 0.00 0.00 64.34 62.11 1wot n VAL 23 Cb 0.22 -0.83 -0.02 0.00 -1.47 0.00 0.00 33.84 31.73 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 -2.68 2.93 -2.00 7.34 5.12 -1.15 -4.90 116.66 121.33 1wot n ARG 24 Ca 0.00 -2.11 -0.43 0.00 -1.93 0.00 0.00 57.85 53.38 1wot n ARG 24 Cb 0.16 -2.86 -0.03 0.00 -1.16 0.00 0.00 32.46 28.58 1wot n ARG 24 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1wot s VAL 25 N 2.97 3.51 0.02 1.55 0.11 -1.26 -3.71 120.40 123.60 1wot s VAL 25 Ca 0.57 0.55 -0.17 0.00 -2.93 0.00 0.00 61.98 60.00 1wot s VAL 25 Cb 0.15 -3.60 0.03 0.00 -1.53 0.00 0.00 36.38 31.43 1wot s VAL 25 CO -0.04 -0.32 0.37 -0.13 -3.33 0.00 0.00 175.10 171.64 1wot s ARG 26 N 5.26 0.83 -0.22 1.54 3.00 -0.15 -4.10 118.95 125.11 1wot s ARG 26 Ca 0.78 -0.33 -0.06 0.00 0.00 0.00 0.00 55.73 56.13 1wot s ARG 26 Cb -0.25 0.37 -0.02 0.00 0.00 0.00 0.00 34.95 35.04 1wot s ARG 26 CO 0.32 -0.27 0.02 0.08 0.00 0.00 0.00 175.30 175.46 1wot s VAL 27 N -2.14 4.05 -0.05 3.52 1.01 -0.46 -0.09 120.40 126.23 1wot s VAL 27 Ca -0.08 -0.27 0.05 0.00 0.00 0.00 0.00 61.98 61.69 1wot s VAL 27 Cb -0.02 -2.86 -0.01 0.00 0.00 0.00 0.00 36.38 33.50 1wot s VAL 27 CO -0.00 0.39 -0.21 0.72 0.00 0.00 0.00 175.10 176.00 1wot s PHE 28 N 1.29 2.06 0.00 5.22 -0.71 -1.22 -1.06 117.98 123.56 1wot s PHE 28 Ca 0.04 -0.60 0.00 0.00 -1.04 0.00 0.00 56.93 55.33 1wot s PHE 28 Cb -0.15 -1.36 0.00 0.00 -1.21 0.00 0.00 43.02 40.30 1wot s PHE 28 CO 0.02 -0.19 0.00 0.41 -1.34 0.00 0.00 175.22 174.12 1wot n GLY 29 N 3.03 0.44 0.14 1.99 0.00 -1.26 -4.37 105.19 105.16 1wot n GLY 29 Ca -0.18 -2.27 -0.02 0.00 0.00 0.00 0.00 46.02 43.55 1wot n GLY 29 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1wot h SER 30 N 0.00 0.05 -0.21 1.61 0.02 -1.94 -3.13 113.55 109.95 1wot h SER 30 Ca 0.00 -0.03 0.03 0.00 -0.84 0.00 0.00 61.79 60.94 1wot h SER 30 Cb 0.00 -0.01 -0.03 0.00 0.14 0.00 0.00 62.40 62.50 1wot h SER 30 CO 0.00 0.68 0.05 -0.37 -1.14 0.00 0.00 176.83 176.05 1wot h VAL 31 N 0.03 0.92 -0.87 2.27 -1.51 -1.45 1.24 116.25 116.88 1wot h VAL 31 Ca -0.01 -0.04 0.17 0.00 -1.23 0.00 0.00 66.70 65.59 1wot h VAL 31 Cb 1.15 0.77 -0.07 0.00 -2.13 0.00 0.00 31.29 31.02 1wot h VAL 31 CO 0.09 0.02 0.57 0.00 -1.23 0.00 0.00 177.57 177.02 1wot h ALA 32 N 1.14 2.04 -0.26 5.19 0.00 -1.79 1.41 119.26 127.00 1wot h ALA 32 Ca 0.09 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1wot h ALA 32 Cb 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1wot h ALA 32 CO -0.12 -0.29 0.00 0.54 0.00 0.00 0.00 179.25 179.38 1wot n ARG 33 N -4.53 1.62 -2.82 0.00 5.12 -0.23 -4.88 116.66 110.94 1wot n ARG 33 Ca 0.18 -0.96 -0.09 0.00 -1.93 0.00 0.00 57.85 55.04 1wot n ARG 33 Cb 0.58 -1.22 0.03 0.00 -1.16 0.00 0.00 32.46 30.69 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 0.94 0.25 2.95 -0.13 0.00 0.48 -5.04 105.19 104.65 1wot n GLY 34 Ca 0.10 -0.27 -0.24 0.00 0.00 0.00 0.00 46.02 45.60 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 -5.19 1.42 0.00 1.61 2.02 0.41 -4.93 118.70 114.04 1wot s GLU 35 Ca 0.16 -0.28 0.00 0.00 0.02 0.00 0.00 54.97 54.87 1wot s GLU 35 Cb -0.07 -1.32 0.00 0.00 0.10 0.00 0.00 34.13 32.84 1wot s GLU 35 CO 0.30 -0.10 0.00 0.00 0.02 0.00 0.00 175.26 175.48 1wot n ALA 36 N 4.26 0.00 -0.72 5.21 0.00 -1.26 -1.24 120.51 126.75 1wot n ALA 36 Ca -0.19 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.18 1wot n ALA 36 Cb 0.51 0.00 0.11 0.00 0.00 0.00 0.00 19.45 20.07 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 -2.89 0.00 0.00 0.00 -1.26 -4.82 116.66 107.69 1wot n ARG 37 Ca 0.00 -0.52 0.15 0.00 -0.00 0.00 0.00 57.85 57.48 1wot n ARG 37 Cb 0.00 -0.70 0.81 0.00 -0.00 0.00 0.00 32.46 32.57 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 -3.25 0.81 -0.57 2.89 -0.58 -1.26 -2.96 120.64 115.73 1wot n GLU 38 Ca 0.05 -0.10 0.06 0.00 -0.42 0.00 0.00 57.16 56.75 1wot n GLU 38 Cb 0.22 -1.50 0.17 0.00 -0.57 0.00 0.00 31.44 29.76 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 -1.00 1.73 -4.55 1.62 -0.08 -1.26 -5.04 116.55 107.97 1wot n ASP 39 Ca 0.19 -3.50 -0.26 0.00 -1.51 0.00 0.00 54.79 49.71 1wot n ASP 39 Cb 0.19 -0.48 -0.11 0.00 2.34 0.00 0.00 41.12 43.07 1wot n ASP 39 CO 0.00 0.00 0.00 -0.44 0.12 0.00 0.00 177.20 176.88 1wot s SER 40 N -2.98 3.63 0.58 1.67 0.01 -1.15 -5.16 113.70 110.30 1wot s SER 40 Ca 0.35 -1.25 0.08 0.00 1.31 0.00 0.00 55.95 56.44 1wot s SER 40 Cb 0.34 -0.34 0.08 0.00 0.21 0.00 0.00 66.02 66.32 1wot s SER 40 CO -0.06 -0.30 0.68 1.51 0.41 0.00 0.00 173.24 175.49 1wot s ASP 41 N -3.62 4.87 -0.29 2.44 1.47 -1.26 -4.86 116.67 115.42 1wot s ASP 41 Ca 0.33 -1.05 -0.01 0.00 1.18 0.00 0.00 52.55 53.00 1wot s ASP 41 Cb 0.05 0.48 0.05 0.00 -0.34 0.00 0.00 42.92 43.16 1wot s ASP 41 CO 0.16 -1.34 -0.02 -0.22 0.68 0.00 0.00 175.17 174.43 1wot s LEU 42 N -4.57 3.80 -0.27 2.11 2.96 -1.26 -4.89 118.68 116.56 1wot s LEU 42 Ca 0.52 -1.29 -0.22 0.00 -0.22 0.00 0.00 54.13 52.92 1wot s LEU 42 Cb -0.04 -1.68 -0.01 0.00 0.50 0.00 0.00 46.19 44.96 1wot s LEU 42 CO 0.33 -0.25 0.72 -1.81 -1.32 0.00 0.00 176.35 174.02 1wot s ASP 43 N 1.22 6.65 -0.08 3.68 1.11 -1.25 0.19 116.67 128.19 1wot s ASP 43 Ca -0.06 0.75 0.03 0.00 0.18 0.00 0.00 52.55 53.44 1wot s ASP 43 Cb -0.20 -2.38 0.01 0.00 1.07 0.00 0.00 42.92 41.42 1wot s ASP 43 CO -0.02 -0.48 -0.16 -0.76 1.18 0.00 0.00 175.17 174.94 1wot s LEU 44 N 2.70 1.79 -0.35 1.23 1.43 0.16 -3.37 118.68 122.27 1wot s LEU 44 Ca 0.30 -0.39 -0.12 0.00 -1.03 0.00 0.00 54.13 52.88 1wot s LEU 44 Cb -0.15 -1.03 -0.00 0.00 0.03 0.00 0.00 46.19 45.04 1wot s LEU 44 CO 0.09 0.07 0.22 -0.22 0.23 0.00 0.00 176.35 176.74 1wot s LEU 45 N 0.61 4.54 0.04 1.79 2.96 0.87 0.34 118.68 129.83 1wot s LEU 45 Ca -0.15 -0.63 0.02 0.00 -0.22 0.00 0.00 54.13 53.15 1wot s LEU 45 Cb -0.16 -2.08 -0.02 0.00 0.50 0.00 0.00 46.19 44.42 1wot s LEU 45 CO 0.05 -0.29 -0.07 0.68 -1.32 0.00 0.00 176.35 175.40 1wot s VAL 46 N 1.65 0.51 -0.09 1.68 -7.23 -0.25 -0.97 120.40 115.70 1wot s VAL 46 Ca 0.05 -1.11 0.01 0.00 -1.81 0.00 0.00 61.98 59.11 1wot s VAL 46 Cb -0.18 -0.64 0.02 0.00 0.56 0.00 0.00 36.38 36.15 1wot s VAL 46 CO 0.09 -0.42 -0.09 0.00 -0.31 0.00 0.00 175.10 174.37 1wot s ALA 47 N -1.50 1.27 0.09 1.32 0.00 -1.24 -2.20 121.76 119.50 1wot s ALA 47 Ca -0.09 -0.48 -0.12 0.00 0.00 0.00 0.00 51.96 51.26 1wot s ALA 47 Cb -0.09 -0.77 -0.06 0.00 0.00 0.00 0.00 23.12 22.19 1wot s ALA 47 CO -0.00 -0.22 0.46 -0.06 0.00 0.00 0.00 175.76 175.94 1wot s PHE 48 N 1.33 3.62 0.00 0.00 0.40 -1.26 -0.61 117.98 121.46 1wot s PHE 48 Ca -0.02 0.93 0.00 0.00 -0.60 0.00 0.00 56.93 57.24 1wot s PHE 48 Cb -0.14 -2.26 0.00 0.00 0.51 0.00 0.00 43.02 41.13 1wot s PHE 48 CO -0.04 0.51 0.00 -0.85 0.70 0.00 0.00 175.22 175.54 1wot n GLU 49 N 1.02 2.95 -2.47 0.44 0.28 -0.71 -4.91 120.64 117.23 1wot n GLU 49 Ca -0.08 0.00 -0.29 0.00 -0.16 0.00 0.00 57.16 56.63 1wot n GLU 49 Cb 0.52 0.00 -0.00 0.00 1.43 0.00 0.00 31.44 33.39 1wot n GLU 49 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 1wot s GLU 50 N 0.94 3.61 0.00 3.44 2.12 -1.26 -4.03 118.70 123.52 1wot s GLU 50 Ca 0.00 0.40 0.00 0.00 0.36 0.00 0.00 54.97 55.73 1wot s GLU 50 Cb 0.00 -2.30 0.00 0.00 0.26 0.00 0.00 34.13 32.09 1wot s GLU 50 CO 0.00 -0.27 0.00 0.41 -0.54 0.00 0.00 175.26 174.86 1wot n GLY 51 N -2.21 2.79 3.82 -1.50 0.00 -1.26 -4.99 105.19 101.85 1wot n GLY 51 Ca 0.02 -0.14 -0.32 0.00 0.00 0.00 0.00 46.02 45.59 1wot n GLY 51 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1wot s ARG 52 N 0.00 3.28 0.32 1.61 1.04 -1.26 -5.08 118.95 118.86 1wot s ARG 52 Ca 0.00 1.00 0.03 0.00 -1.04 0.00 0.00 55.73 55.73 1wot s ARG 52 Cb 0.00 -2.03 -0.04 0.00 -2.04 0.00 0.00 34.95 30.84 1wot s ARG 52 CO 0.00 -0.83 0.16 0.95 -0.04 0.00 0.00 175.30 175.54 1wot s THR 53 N -2.83 0.35 0.41 4.99 -4.23 -1.26 -5.01 115.64 108.07 1wot s THR 53 Ca 0.59 -2.00 0.14 0.00 -1.18 0.00 0.00 61.69 59.25 1wot s THR 53 Cb -0.14 -2.50 0.35 0.00 1.34 0.00 0.00 72.50 71.55 1wot s THR 53 CO 0.46 0.00 1.92 0.25 -0.54 0.00 0.00 174.62 176.71 1wot h LEU 54 N 2.16 0.44 -0.78 4.79 7.12 -1.98 0.17 115.31 127.24 1wot h LEU 54 Ca -0.33 0.02 0.09 0.00 0.13 0.00 0.00 57.88 57.79 1wot h LEU 54 Cb 1.25 -0.06 -0.07 0.00 -0.53 0.00 0.00 40.66 41.24 1wot h LEU 54 CO 0.52 0.23 0.43 -0.07 -0.13 0.00 0.00 178.44 179.42 1wot h LEU 55 N 0.47 0.60 -0.81 2.25 -0.00 -1.99 0.13 115.31 115.96 1wot h LEU 55 Ca 0.37 0.05 -0.10 0.00 -0.00 0.00 0.00 57.88 58.20 1wot h LEU 55 Cb 0.79 -0.06 -0.02 0.00 -0.00 0.00 0.00 40.66 41.37 1wot h LEU 55 CO -0.13 0.34 -0.20 0.44 -0.00 0.00 0.00 178.44 178.89 1wot h ASP 56 N 0.72 0.67 0.19 -0.43 3.32 -1.00 0.46 116.42 120.36 1wot h ASP 56 Ca 0.38 -0.23 -0.00 0.00 0.02 0.00 0.00 57.03 57.20 1wot h ASP 56 Cb 0.36 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 1wot h ASP 56 CO -0.25 0.87 -0.13 0.45 -1.72 0.00 0.00 179.24 178.46 1wot h HIS 57 N 0.60 -0.34 -0.45 4.55 3.86 -0.18 1.60 115.15 124.79 1wot h HIS 57 Ca 0.09 -0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.15 1wot h HIS 57 Cb 0.67 0.12 -0.01 0.00 1.06 0.00 0.00 27.41 29.25 1wot h HIS 57 CO 0.03 -0.20 -0.28 0.00 0.86 0.00 0.00 177.93 178.34 1wot h ALA 58 N 0.48 0.65 -0.53 2.45 0.00 -0.81 -2.47 119.26 119.03 1wot h ALA 58 Ca -0.01 -0.42 -0.03 0.00 0.00 0.00 0.00 54.91 54.46 1wot h ALA 58 Cb 0.28 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1wot h ALA 58 CO 0.01 0.68 0.23 0.00 0.00 0.00 0.00 179.25 180.17 1wot h ARG 59 N 0.83 0.79 -0.83 0.00 2.47 0.27 -0.59 114.38 117.32 1wot h ARG 59 Ca 0.09 -0.13 0.04 0.00 -1.26 0.00 0.00 59.98 58.73 1wot h ARG 59 Cb 0.86 -0.13 -0.05 0.00 -1.65 0.00 0.00 29.97 29.00 1wot h ARG 59 CO 0.08 0.67 0.55 1.25 0.56 0.00 0.00 179.97 183.08 1wot h LEU 60 N 0.72 0.86 0.14 3.04 5.85 0.25 1.67 115.31 127.85 1wot h LEU 60 Ca 0.18 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.89 1wot h LEU 60 Cb 0.16 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.00 1wot h LEU 60 CO -0.02 0.58 -0.07 0.50 -0.34 0.00 0.00 178.44 179.09 1wot h LYS 61 N 0.99 -0.18 -0.67 1.25 1.63 -0.92 0.48 116.57 119.16 1wot h LYS 61 Ca 0.34 0.01 -0.05 0.00 -0.85 0.00 0.00 60.65 60.11 1wot h LYS 61 Cb 0.10 0.04 -0.03 0.00 -0.60 0.00 0.00 32.23 31.74 1wot h LYS 61 CO -0.11 0.12 0.23 1.37 -3.45 0.00 0.00 179.45 177.61 1wot h LEU 62 N -0.49 0.95 -0.22 5.20 8.10 -0.49 0.11 115.31 128.46 1wot h LEU 62 Ca -0.02 -0.19 -0.00 0.00 0.11 0.00 0.00 57.88 57.77 1wot h LEU 62 Cb 0.39 -0.25 -0.01 0.00 -0.44 0.00 0.00 40.66 40.35 1wot h LEU 62 CO 0.03 0.89 0.12 0.00 -4.11 0.00 0.00 178.44 175.37 1wot h ALA 63 N 1.10 0.29 -0.92 0.17 0.00 0.26 0.90 119.26 121.05 1wot h ALA 63 Ca 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1wot h ALA 63 Cb 0.26 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 1wot h ALA 63 CO -0.01 -0.18 0.59 -0.07 0.00 0.00 0.00 179.25 179.58 1wot h LEU 64 N 0.25 1.07 -0.84 0.00 3.38 0.29 0.19 115.31 119.65 1wot h LEU 64 Ca 0.08 -0.04 -0.10 0.00 0.09 0.00 0.00 57.88 57.91 1wot h LEU 64 Cb 0.06 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.53 1wot h LEU 64 CO -0.01 0.79 -0.46 -0.33 0.09 0.00 0.00 178.44 178.51 1wot h GLU 65 N 1.25 0.00 -0.10 1.13 5.08 -0.24 -2.23 114.58 119.47 1wot h GLU 65 Ca 0.33 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.57 1wot h GLU 65 Cb -0.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.14 1wot h GLU 65 CO -0.07 0.46 -0.41 0.78 -1.00 0.00 0.00 179.01 178.78 1wot h GLY 66 N 2.05 0.49 0.91 -3.84 0.00 0.22 2.07 103.07 104.98 1wot h GLY 66 Ca -0.00 -0.67 -0.02 0.00 0.00 0.00 0.00 47.33 46.64 1wot h GLY 66 CO 0.06 0.60 0.11 1.41 0.00 0.00 0.00 176.54 178.72 1wot h LEU 67 N 0.01 0.40 -0.13 3.11 4.07 -0.66 -2.19 115.31 119.93 1wot h LEU 67 Ca -0.02 -0.17 0.00 0.00 0.08 0.00 0.00 57.88 57.77 1wot h LEU 67 Cb 1.05 -0.10 0.00 0.00 1.08 0.00 0.00 40.66 42.68 1wot h LEU 67 CO 0.08 0.46 -0.30 0.18 -1.08 0.00 0.00 178.44 177.79 1wot n LEU 68 N -4.74 0.50 -1.38 1.67 4.77 -0.85 -4.90 117.00 112.07 1wot n LEU 68 Ca -0.02 0.04 -0.10 0.00 -0.03 0.00 0.00 56.01 55.90 1wot n LEU 68 Cb 0.13 -0.26 -0.04 0.00 -2.33 0.00 0.00 43.42 40.93 1wot n LEU 68 CO 0.36 0.11 -0.10 0.61 -1.33 0.00 0.00 177.39 177.04 1wot n GLY 69 N 1.43 0.83 3.51 -0.72 0.00 0.69 -4.82 105.19 106.11 1wot n GLY 69 Ca 0.09 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.89 0.55 0.00 1.61 -7.23 -0.43 -4.91 120.40 108.11 1wot s VAL 70 Ca 0.00 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 57.87 1wot s VAL 70 Cb 0.00 -2.33 -0.04 0.00 0.56 0.00 0.00 36.38 34.57 1wot s VAL 70 CO 0.00 0.00 1.13 -0.60 -0.31 0.00 0.00 175.10 175.32 1wot s ARG 71 N -3.68 4.44 0.02 4.82 3.52 -1.26 -4.32 118.95 122.49 1wot s ARG 71 Ca 0.24 1.63 0.03 0.00 -0.13 0.00 0.00 55.73 57.50 1wot s ARG 71 Cb 0.02 -3.44 -0.02 0.00 -1.56 0.00 0.00 34.95 29.95 1wot s ARG 71 CO 0.15 -0.26 -0.09 0.08 -0.81 0.00 0.00 175.30 174.37 1wot s VAL 72 N 1.41 0.70 -0.26 7.11 1.01 -1.26 -4.31 120.40 124.80 1wot s VAL 72 Ca 0.56 -0.76 -0.02 0.00 0.00 0.00 0.00 61.98 61.76 1wot s VAL 72 Cb -0.25 -0.67 0.03 0.00 0.00 0.00 0.00 36.38 35.49 1wot s VAL 72 CO 0.26 -0.07 -0.05 -0.62 0.00 0.00 0.00 175.10 174.62 1wot s ASP 73 N -0.92 4.44 0.00 3.32 2.15 0.49 -4.85 116.67 121.31 1wot s ASP 73 Ca -0.02 -0.97 -0.01 0.00 0.43 0.00 0.00 52.55 51.99 1wot s ASP 73 Cb -0.07 -1.67 -0.04 0.00 -0.30 0.00 0.00 42.92 40.84 1wot s ASP 73 CO 0.00 -0.16 0.11 -0.63 -0.17 0.00 0.00 175.17 174.33 1wot s ILE 74 N 1.31 4.93 0.03 4.11 1.01 -1.26 0.39 121.20 131.72 1wot s ILE 74 Ca -0.01 -0.36 0.04 0.00 0.00 0.00 0.00 60.65 60.32 1wot s ILE 74 Cb -0.17 -3.28 -0.02 0.00 0.01 0.00 0.00 42.46 39.00 1wot s ILE 74 CO -0.04 0.33 -0.12 -0.69 0.00 0.00 0.00 174.94 174.42 1wot s VAL 75 N -1.25 0.94 -0.23 2.92 1.01 0.15 -4.87 120.40 119.07 1wot s VAL 75 Ca 0.25 -0.92 -0.06 0.00 0.00 0.00 0.00 61.98 61.24 1wot s VAL 75 Cb -0.12 -0.87 -0.02 0.00 0.00 0.00 0.00 36.38 35.36 1wot s VAL 75 CO 0.16 -0.04 0.03 -0.94 0.00 0.00 0.00 175.10 174.31 1wot s SER 76 N -1.09 4.89 0.41 3.32 1.04 -1.25 -1.09 113.70 119.93 1wot s SER 76 Ca -0.00 -0.25 0.26 0.00 0.48 0.00 0.00 55.95 56.44 1wot s SER 76 Cb -0.08 -1.86 1.36 0.00 0.10 0.00 0.00 66.02 65.54 1wot s SER 76 CO 0.01 -0.01 1.63 -0.33 0.98 0.00 0.00 173.24 175.51 1wot h GLU 77 N 8.07 0.11 0.39 4.02 5.08 -1.80 0.57 114.58 131.02 1wot h GLU 77 Ca -0.39 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 57.95 1wot h GLU 77 Cb 1.17 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1wot h GLU 77 CO 0.59 0.07 -0.19 -0.09 -1.00 0.00 0.00 179.01 178.40 1wot h ARG 78 N 0.11 -0.51 -0.74 2.33 2.43 -1.93 -3.05 114.38 113.02 1wot h ARG 78 Ca 0.81 0.03 0.06 0.00 -0.81 0.00 0.00 59.98 60.08 1wot h ARG 78 Cb 2.37 0.12 -0.06 0.00 -0.42 0.00 0.00 29.97 31.97 1wot h ARG 78 CO -0.50 -0.25 0.43 0.78 -1.51 0.00 0.00 179.97 178.92 1wot h GLY 79 N -0.70 1.11 -5.21 2.80 0.00 -0.41 -3.41 103.07 97.26 1wot h GLY 79 Ca -0.05 -0.30 -0.58 0.00 0.00 0.00 0.00 47.33 46.39 1wot h GLY 79 CO 0.09 0.18 0.97 1.04 0.00 0.00 0.00 176.54 178.82 1wot n LEU 80 N -4.73 3.44 -4.16 3.11 7.99 0.27 -4.89 117.00 118.02 1wot n LEU 80 Ca 0.10 1.03 -0.35 0.00 -0.01 0.00 0.00 56.01 56.78 1wot n LEU 80 Cb 0.19 -1.44 0.08 0.00 -0.11 0.00 0.00 43.42 42.13 1wot n LEU 80 CO 0.29 -0.10 -0.93 0.00 -1.51 0.00 0.00 177.39 175.14 1wot n ALA 81 N 4.91 -4.46 -0.00 -1.18 0.00 -1.26 -4.58 120.51 113.94 1wot n ALA 81 Ca 0.19 -0.78 -0.17 0.00 0.00 0.00 0.00 53.44 52.67 1wot n ALA 81 Cb 0.31 -1.36 -0.10 0.00 0.00 0.00 0.00 19.45 18.30 1wot n ALA 81 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1wot h PRO 82 N -1.27 0.52 0.00 0.00 0.13 -1.90 0.30 132.00 129.77 1wot h PRO 82 Ca -0.44 -0.50 -0.12 0.00 -0.87 0.00 0.00 66.00 64.07 1wot h PRO 82 Cb 1.31 0.13 -0.02 0.00 0.13 0.00 0.00 31.00 32.55 1wot h PRO 82 CO 0.28 1.13 -0.57 0.07 -0.23 0.00 0.00 178.00 178.68 1wot h ARG 83 N 0.09 0.00 0.07 0.86 0.11 -2.02 -3.12 114.38 110.36 1wot h ARG 83 Ca -0.07 0.00 -0.27 0.00 0.10 0.00 0.00 59.98 59.74 1wot h ARG 83 Cb 1.33 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.39 1wot h ARG 83 CO 0.13 0.57 -1.33 -0.07 0.10 0.00 0.00 179.97 179.37 1wot h LEU 84 N 0.00 0.23 -0.39 0.08 3.38 -1.90 -3.33 115.31 113.37 1wot h LEU 84 Ca -0.01 -0.29 0.08 0.00 0.09 0.00 0.00 57.88 57.76 1wot h LEU 84 Cb 1.22 -0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.83 1wot h LEU 84 CO 0.07 1.23 -0.10 -0.09 0.09 0.00 0.00 178.44 179.65 1wot h ARG 85 N 0.04 -0.01 -0.87 1.13 2.43 -0.33 0.86 114.38 117.63 1wot h ARG 85 Ca -0.15 0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.14 1wot h ARG 85 Cb 1.93 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 31.40 1wot h ARG 85 CO 0.15 -0.00 0.49 1.49 -1.51 0.00 0.00 179.97 180.59 1wot h GLU 86 N -0.01 0.73 -0.13 0.20 4.81 -1.66 1.61 114.58 120.13 1wot h GLU 86 Ca 0.19 -0.04 -0.18 0.00 -0.13 0.00 0.00 59.36 59.19 1wot h GLU 86 Cb 0.29 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.51 1wot h GLU 86 CO -0.41 0.49 -0.67 0.37 -0.73 0.00 0.00 179.01 178.06 1wot h GLN 87 N 0.76 0.53 -0.16 1.92 4.15 -1.11 -1.99 115.11 119.21 1wot h GLN 87 Ca 0.45 -0.39 -0.07 0.00 0.77 0.00 0.00 58.65 59.41 1wot h GLN 87 Cb 0.52 0.07 -0.00 0.00 0.21 0.00 0.00 27.48 28.28 1wot h GLN 87 CO -0.30 1.02 -0.17 0.28 -1.93 0.00 0.00 178.83 177.73 1wot h VAL 88 N 0.38 1.35 -0.22 2.39 2.07 0.26 -2.99 116.25 119.49 1wot h VAL 88 Ca -0.02 -1.34 0.04 0.00 0.82 0.00 0.00 66.70 66.20 1wot h VAL 88 Cb 1.24 1.87 -0.04 0.00 -1.52 0.00 0.00 31.29 32.84 1wot h VAL 88 CO 0.12 0.40 -0.02 -0.07 0.02 0.00 0.00 177.57 178.02 1wot h LEU 89 N 0.02 -0.13 -1.98 2.57 3.38 0.23 0.82 115.31 120.21 1wot h LEU 89 Ca 0.02 0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.11 1wot h LEU 89 Cb 0.71 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.56 1wot h LEU 89 CO 0.04 -0.04 0.38 0.03 0.09 0.00 0.00 178.44 178.95 1wot h ARG 90 N 0.04 0.00 0.07 1.13 -0.00 -1.33 0.28 114.38 114.58 1wot h ARG 90 Ca 0.11 0.00 -0.37 0.00 -0.50 0.00 0.00 59.98 59.22 1wot h ARG 90 Cb 0.15 0.00 -0.04 0.00 0.00 0.00 0.00 29.97 30.08 1wot h ARG 90 CO -0.20 0.00 -2.14 0.39 0.00 0.00 0.00 179.97 178.03 1wot n GLU 91 N -3.30 0.71 -1.50 0.04 -0.58 0.61 -4.95 120.64 111.67 1wot n GLU 91 Ca 0.02 0.24 -0.42 0.00 -0.42 0.00 0.00 57.16 56.59 1wot n GLU 91 Cb 0.49 -1.64 0.01 0.00 -0.57 0.00 0.00 31.44 29.73 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 -3.15 -1.04 -3.51 0.62 0.00 0.25 -4.57 120.51 109.12 1wot n ALA 92 Ca -0.37 0.20 -0.16 0.00 0.00 0.00 0.00 53.44 53.10 1wot n ALA 92 Cb 1.00 -1.86 -0.16 0.00 0.00 0.00 0.00 19.45 18.43 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 -1.39 0.15 0.03 0.00 -4.36 -0.23 -4.83 121.20 110.57 1wot s ILE 93 Ca 0.63 0.06 -0.30 0.00 -0.26 0.00 0.00 60.65 60.78 1wot s ILE 93 Cb -0.60 -0.22 -0.05 0.00 1.25 0.00 0.00 42.46 42.84 1wot s ILE 93 CO 0.57 0.11 1.18 -2.16 0.24 0.00 0.00 174.94 174.89 1wot s PRO 94 N 0.77 4.43 0.00 0.37 0.04 -1.26 -1.36 135.00 137.98 1wot s PRO 94 Ca -0.07 1.72 0.31 0.00 0.04 0.00 0.00 61.00 63.00 1wot s PRO 94 Cb -0.11 -3.41 1.79 0.00 0.04 0.00 0.00 34.50 32.81 1wot s PRO 94 CO -0.01 -0.28 2.16 -0.11 0.04 0.00 0.00 177.00 178.79