#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 -5.87 -3.65 1.61 7.64 -1.26 -5.00 113.62 107.09 1wot n SER -1 Ca 0.00 -0.25 -0.02 0.00 1.01 0.00 0.00 58.87 59.61 1wot n SER -1 Cb 0.00 -2.48 -0.06 0.00 -1.01 0.00 0.00 64.21 60.65 1wot n SER -1 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1wot s HIS 0 N -2.13 -0.46 0.00 1.43 5.65 -1.26 -5.14 115.29 113.37 1wot s HIS 0 Ca 0.24 0.93 0.00 0.00 0.25 0.00 0.00 55.06 56.48 1wot s HIS 0 Cb -0.03 0.29 0.00 0.00 -1.18 0.00 0.00 32.58 31.66 1wot s HIS 0 CO 0.86 -0.23 0.00 -0.12 -0.65 0.00 0.00 174.74 174.60 1wot n MET 1 N 3.47 0.00 -4.38 2.88 0.00 -1.26 -4.84 117.12 112.99 1wot n MET 1 Ca -0.18 0.00 -0.24 0.00 0.00 0.00 0.00 57.70 57.29 1wot n MET 1 Cb 0.57 0.00 -0.09 0.00 0.00 0.00 0.00 33.22 33.71 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 0.00 4.08 0.17 6.12 1.01 -1.26 -4.99 116.67 121.79 1wot s ASP 2 Ca 0.00 -0.85 -0.15 0.00 0.71 0.00 0.00 52.55 52.26 1wot s ASP 2 Cb 0.00 -0.57 0.12 0.00 1.01 0.00 0.00 42.92 43.47 1wot s ASP 2 CO 0.00 -0.00 1.73 -0.07 0.21 0.00 0.00 175.17 177.04 1wot h LEU 3 N 2.06 0.06 -0.98 1.23 4.07 -1.98 0.77 115.31 120.54 1wot h LEU 3 Ca -0.42 0.06 0.13 0.00 0.08 0.00 0.00 57.88 57.73 1wot h LEU 3 Cb 1.25 0.07 -0.09 0.00 1.08 0.00 0.00 40.66 42.98 1wot h LEU 3 CO 0.61 0.07 0.60 -0.33 -1.08 0.00 0.00 178.44 178.31 1wot h GLU 4 N 0.25 0.90 0.00 1.13 5.08 -2.01 0.65 114.58 120.58 1wot h GLU 4 Ca 0.20 -0.05 -0.18 0.00 -1.00 0.00 0.00 59.36 58.32 1wot h GLU 4 Cb 0.23 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 1wot h GLU 4 CO -0.24 0.59 -0.85 1.15 -1.00 0.00 0.00 179.01 178.66 1wot h THR 5 N 0.92 1.57 -0.81 1.13 2.02 -1.49 -3.05 112.91 113.20 1wot h THR 5 Ca 0.50 -2.80 0.13 0.00 0.77 0.00 0.00 66.41 65.01 1wot h THR 5 Cb 0.54 2.53 -0.06 0.00 -1.74 0.00 0.00 68.15 69.42 1wot h THR 5 CO -0.28 0.80 0.53 -0.07 0.37 0.00 0.00 175.52 176.87 1wot h LEU 6 N 0.03 0.55 -0.01 2.58 -0.00 0.28 0.37 115.31 119.12 1wot h LEU 6 Ca -0.02 0.03 -0.17 0.00 -0.00 0.00 0.00 57.88 57.72 1wot h LEU 6 Cb 1.49 -0.08 0.01 0.00 -0.00 0.00 0.00 40.66 42.09 1wot h LEU 6 CO 0.12 0.29 -0.66 0.03 -0.00 0.00 0.00 178.44 178.22 1wot h ARG 7 N 0.59 0.46 0.13 1.13 3.08 -1.37 -1.01 114.38 117.38 1wot h ARG 7 Ca 0.40 -0.48 0.01 0.00 0.07 0.00 0.00 59.98 59.97 1wot h ARG 7 Cb 0.71 0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.87 1wot h ARG 7 CO -0.16 1.13 -0.15 0.00 -1.07 0.00 0.00 179.97 179.73 1wot h ALA 8 N 0.34 -0.28 -0.22 0.04 0.00 -1.05 0.12 119.26 118.22 1wot h ALA 8 Ca -0.08 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 1wot h ALA 8 Cb 1.35 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 19.35 1wot h ALA 8 CO 0.13 -0.68 -0.08 0.07 0.00 0.00 0.00 179.25 178.69 1wot h ARG 9 N -0.31 0.35 -0.12 0.00 0.11 -0.41 -2.30 114.38 111.69 1wot h ARG 9 Ca 0.01 -0.08 0.00 0.00 0.10 0.00 0.00 59.98 60.01 1wot h ARG 9 Cb 0.31 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.34 1wot h ARG 9 CO -0.06 0.44 0.08 -0.09 0.10 0.00 0.00 179.97 180.45 1wot h ARG 10 N 0.33 0.17 -0.25 0.08 9.65 -0.29 2.18 114.38 126.25 1wot h ARG 10 Ca 0.07 -0.01 0.00 0.00 -1.10 0.00 0.00 59.98 58.94 1wot h ARG 10 Cb 0.36 -0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 28.89 1wot h ARG 10 CO 0.02 0.13 0.16 0.93 2.80 0.00 0.00 179.97 184.01 1wot h GLU 11 N 0.15 0.32 -0.24 0.20 5.08 -0.68 1.16 114.58 120.58 1wot h GLU 11 Ca 0.04 -0.02 -0.14 0.00 -1.00 0.00 0.00 59.36 58.25 1wot h GLU 11 Cb 0.01 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1wot h GLU 11 CO -0.01 0.21 -0.43 0.00 -1.00 0.00 0.00 179.01 177.79 1wot h ALA 12 N 1.09 0.81 -0.21 3.43 0.00 -1.17 -2.09 119.26 121.13 1wot h ALA 12 Ca 0.09 -0.45 -0.11 0.00 0.00 0.00 0.00 54.91 54.44 1wot h ALA 12 Cb -0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1wot h ALA 12 CO -0.02 0.65 -0.35 0.28 0.00 0.00 0.00 179.25 179.81 1wot h VAL 13 N 0.47 1.29 -0.52 0.00 2.07 0.42 -1.67 116.25 118.31 1wot h VAL 13 Ca 0.04 -1.46 -0.06 0.00 0.82 0.00 0.00 66.70 66.04 1wot h VAL 13 Cb 0.94 1.52 -0.02 0.00 -1.52 0.00 0.00 31.29 32.20 1wot h VAL 13 CO 0.08 0.45 0.10 -0.07 0.02 0.00 0.00 177.57 178.16 1wot h LEU 14 N 0.39 0.81 -0.32 2.57 -0.00 0.17 1.79 115.31 120.73 1wot h LEU 14 Ca 0.04 -0.25 -0.01 0.00 -0.00 0.00 0.00 57.88 57.66 1wot h LEU 14 Cb 0.80 -0.22 -0.01 0.00 -0.00 0.00 0.00 40.66 41.23 1wot h LEU 14 CO 0.06 0.86 0.14 -1.28 -0.00 0.00 0.00 178.44 178.22 1wot h SER 15 N 0.74 0.42 0.20 -0.43 0.87 -1.12 0.43 113.55 114.66 1wot h SER 15 Ca 0.16 -0.14 -0.18 0.00 -1.23 0.00 0.00 61.79 60.39 1wot h SER 15 Cb 0.38 -0.11 -0.00 0.00 -0.44 0.00 0.00 62.40 62.22 1wot h SER 15 CO 0.01 0.45 -0.70 0.17 -0.53 0.00 0.00 176.83 176.23 1wot h LEU 16 N 0.37 0.53 -0.82 2.23 8.10 -1.10 -2.04 115.31 122.57 1wot h LEU 16 Ca 0.11 -0.33 0.04 0.00 0.11 0.00 0.00 57.88 57.80 1wot h LEU 16 Cb 0.15 -0.15 -0.05 0.00 -0.44 0.00 0.00 40.66 40.16 1wot h LEU 16 CO -0.01 1.07 0.52 0.00 -4.11 0.00 0.00 178.44 175.90 1wot h ALA 18 N 1.35 0.60 0.00 0.00 0.00 -0.68 1.59 119.26 122.12 1wot h ALA 18 Ca 0.33 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1wot h ALA 18 Cb 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1wot h ALA 18 CO -0.12 0.48 0.00 0.00 0.00 0.00 0.00 179.25 179.61 1wot h ARG 19 N 0.67 0.00 0.10 0.00 3.08 -0.51 -2.91 114.38 114.80 1wot h ARG 19 Ca 0.11 0.00 -0.29 0.00 0.07 0.00 0.00 59.98 59.87 1wot h ARG 19 Cb 0.63 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.67 1wot h ARG 19 CO 0.04 0.00 -1.45 0.45 -1.07 0.00 0.00 179.97 177.94 1wot h HIS 20 N 0.00 0.37 0.00 3.04 3.86 0.29 -3.48 115.15 119.24 1wot h HIS 20 Ca 0.00 -0.27 0.00 0.00 -1.16 0.00 0.00 60.37 58.94 1wot h HIS 20 Cb 0.64 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 29.10 1wot h HIS 20 CO 0.00 1.30 0.00 0.41 0.86 0.00 0.00 177.93 180.50 1wot n GLY 21 N 1.61 0.48 3.65 2.45 0.00 0.18 -4.89 105.19 108.67 1wot n GLY 21 Ca -0.14 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.47 3.61 -0.27 4.61 0.00 0.52 -2.48 121.76 127.28 1wot s ALA 22 Ca 0.00 0.08 -0.15 0.00 0.00 0.00 0.00 51.96 51.89 1wot s ALA 22 Cb 0.00 -3.60 -0.13 0.00 0.00 0.00 0.00 23.12 19.40 1wot s ALA 22 CO 0.00 -1.23 -0.28 1.33 0.00 0.00 0.00 175.76 175.58 1wot n VAL 23 N 5.54 1.53 -3.18 0.00 0.24 -0.81 -2.64 118.33 119.01 1wot n VAL 23 Ca 0.12 -0.34 -0.45 0.00 -2.04 0.00 0.00 64.34 61.62 1wot n VAL 23 Cb 0.46 -1.90 -0.01 0.00 -1.47 0.00 0.00 33.84 30.92 1wot n VAL 23 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1wot s ARG 24 N -2.49 3.80 -0.37 7.34 0.52 -1.26 -4.98 118.95 121.51 1wot s ARG 24 Ca -0.38 -2.47 -0.19 0.00 -0.52 0.00 0.00 55.73 52.17 1wot s ARG 24 Cb 0.14 -4.66 0.00 0.00 0.52 0.00 0.00 34.95 30.95 1wot s ARG 24 CO 0.50 -1.46 0.57 0.08 0.02 0.00 0.00 175.30 175.01 1wot s VAL 25 N 0.66 4.95 0.05 3.52 1.01 -1.26 -3.72 120.40 125.61 1wot s VAL 25 Ca 0.27 0.35 -0.08 0.00 0.00 0.00 0.00 61.98 62.52 1wot s VAL 25 Cb -0.08 -4.04 -0.00 0.00 0.00 0.00 0.00 36.38 32.26 1wot s VAL 25 CO -0.08 -0.31 0.16 -0.13 0.00 0.00 0.00 175.10 174.74 1wot s ARG 26 N 2.54 0.69 -0.23 2.72 0.52 -1.17 -4.32 118.95 119.70 1wot s ARG 26 Ca 0.21 -0.73 -0.09 0.00 -0.52 0.00 0.00 55.73 54.60 1wot s ARG 26 Cb -0.15 0.28 -0.04 0.00 0.52 0.00 0.00 34.95 35.56 1wot s ARG 26 CO 0.15 -0.19 0.11 0.08 0.02 0.00 0.00 175.30 175.47 1wot s VAL 27 N -2.82 4.92 -0.06 3.52 1.01 -0.99 -2.79 120.40 123.18 1wot s VAL 27 Ca -0.03 0.03 0.04 0.00 0.00 0.00 0.00 61.98 62.02 1wot s VAL 27 Cb 0.00 -3.28 -0.00 0.00 0.00 0.00 0.00 36.38 33.10 1wot s VAL 27 CO -0.05 0.36 -0.19 0.72 0.00 0.00 0.00 175.10 175.93 1wot s PHE 28 N 1.13 1.97 0.00 5.22 -0.12 -1.21 -1.09 117.98 123.88 1wot s PHE 28 Ca 0.06 -0.64 0.00 0.00 -0.05 0.00 0.00 56.93 56.30 1wot s PHE 28 Cb -0.14 -1.33 0.00 0.00 -0.63 0.00 0.00 43.02 40.92 1wot s PHE 28 CO 0.04 -0.24 0.00 0.41 -0.05 0.00 0.00 175.22 175.39 1wot n GLY 29 N 3.27 0.12 0.14 1.99 0.00 -1.26 -4.48 105.19 104.96 1wot n GLY 29 Ca -0.19 -1.98 -0.05 0.00 0.00 0.00 0.00 46.02 43.80 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 0.15 -0.91 1.61 0.02 -1.95 -3.05 113.55 109.42 1wot h SER 30 Ca 0.00 -0.10 0.04 0.00 -0.84 0.00 0.00 61.79 60.89 1wot h SER 30 Cb 0.00 -0.04 -0.05 0.00 0.14 0.00 0.00 62.40 62.44 1wot h SER 30 CO 0.00 0.82 0.60 0.58 -1.14 0.00 0.00 176.83 177.69 1wot h VAL 31 N 0.08 1.14 -0.79 2.27 2.07 -1.04 0.79 116.25 120.78 1wot h VAL 31 Ca -0.02 -0.39 0.12 0.00 0.82 0.00 0.00 66.70 67.24 1wot h VAL 31 Cb 1.28 -0.08 -0.08 0.00 -1.52 0.00 0.00 31.29 30.88 1wot h VAL 31 CO 0.10 0.21 0.39 0.00 0.02 0.00 0.00 177.57 178.29 1wot h ALA 32 N 1.47 1.13 0.00 1.67 0.00 -1.75 0.40 119.26 122.19 1wot h ALA 32 Ca 0.37 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.35 1wot h ALA 32 Cb 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1wot h ALA 32 CO -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 179.25 179.06 1wot h ARG 33 N 0.60 0.00 0.00 0.00 2.47 -1.27 -3.47 114.38 112.71 1wot h ARG 33 Ca 0.41 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.13 1wot h ARG 33 Cb 0.52 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.84 1wot h ARG 33 CO -0.33 0.00 0.00 0.41 0.56 0.00 0.00 179.97 180.61 1wot n GLY 34 N 1.12 1.74 3.08 0.04 0.00 0.14 -5.11 105.19 106.20 1wot n GLY 34 Ca 0.04 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.59 1.95 0.00 1.61 2.02 0.25 -4.92 118.70 119.03 1wot s GLU 35 Ca 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 54.97 54.45 1wot s GLU 35 Cb 0.00 -1.59 0.00 0.00 0.10 0.00 0.00 34.13 32.64 1wot s GLU 35 CO 0.00 0.11 0.00 0.00 0.02 0.00 0.00 175.26 175.39 1wot n ALA 36 N 3.60 0.00 -4.53 5.21 0.00 -1.26 -0.51 120.51 123.01 1wot n ALA 36 Ca -0.21 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 52.98 1wot n ALA 36 Cb 0.52 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.92 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 -0.88 0.97 0.00 0.00 1.85 -1.26 -5.03 116.66 112.30 1wot n ARG 37 Ca 0.00 -2.86 0.13 0.00 -1.00 0.00 0.00 57.85 54.12 1wot n ARG 37 Cb 0.00 0.91 0.42 0.00 -1.05 0.00 0.00 32.46 32.73 1wot n ARG 37 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 177.63 176.77 1wot n GLU 38 N -0.94 0.40 -0.30 2.89 0.00 -1.26 -3.34 120.64 118.09 1wot n GLU 38 Ca -0.14 -0.19 0.07 0.00 0.00 0.00 0.00 57.16 56.90 1wot n GLU 38 Cb 0.50 -1.50 0.20 0.00 0.00 0.00 0.00 31.44 30.64 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1wot n ASP 39 N -1.13 3.32 -0.04 -1.84 2.03 -1.26 -4.34 116.55 113.29 1wot n ASP 39 Ca 0.10 -2.59 0.01 0.00 0.52 0.00 0.00 54.79 52.82 1wot n ASP 39 Cb 0.33 -0.39 0.01 0.00 -0.72 0.00 0.00 41.12 40.35 1wot n ASP 39 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1wot n SER 40 N -0.20 1.08 -1.02 1.67 2.88 -1.21 -5.13 113.62 111.68 1wot n SER 40 Ca 0.16 -1.69 0.12 0.00 -1.33 0.00 0.00 58.87 56.13 1wot n SER 40 Cb 0.67 -0.05 -0.04 0.00 -0.75 0.00 0.00 64.21 64.04 1wot n SER 40 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1wot n ASP 41 N -0.34 -5.33 -4.18 -3.46 5.68 -1.25 -4.74 116.55 102.93 1wot n ASP 41 Ca 0.01 0.54 -0.34 0.00 -0.50 0.00 0.00 54.79 54.50 1wot n ASP 41 Cb 0.42 -3.28 -0.15 0.00 -1.14 0.00 0.00 41.12 36.97 1wot n ASP 41 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 1wot s LEU 42 N -5.31 2.76 -0.38 -2.12 0.20 -1.26 -4.63 118.68 107.95 1wot s LEU 42 Ca 0.00 -0.74 -0.29 0.00 0.69 0.00 0.00 54.13 53.79 1wot s LEU 42 Cb 0.00 -1.60 0.01 0.00 -0.43 0.00 0.00 46.19 44.17 1wot s LEU 42 CO 0.00 -0.07 1.34 -1.81 -0.29 0.00 0.00 176.35 175.52 1wot s ASP 43 N 1.32 6.49 -0.08 3.68 1.01 -1.26 -2.34 116.67 125.50 1wot s ASP 43 Ca 0.02 0.92 0.01 0.00 0.71 0.00 0.00 52.55 54.20 1wot s ASP 43 Cb -0.15 -2.54 0.02 0.00 1.01 0.00 0.00 42.92 41.26 1wot s ASP 43 CO -0.07 -1.28 -0.07 -0.22 0.21 0.00 0.00 175.17 173.73 1wot s LEU 44 N 4.93 1.29 -0.35 1.23 2.96 -1.01 -3.36 118.68 124.36 1wot s LEU 44 Ca 0.58 -0.23 -0.11 0.00 -0.22 0.00 0.00 54.13 54.15 1wot s LEU 44 Cb -0.14 -0.69 0.01 0.00 0.50 0.00 0.00 46.19 45.87 1wot s LEU 44 CO 0.29 -0.07 0.19 -0.22 -1.32 0.00 0.00 176.35 175.22 1wot s LEU 45 N 1.23 4.50 0.15 -0.68 1.98 -1.12 -0.89 118.68 123.84 1wot s LEU 45 Ca -0.05 -0.80 0.05 0.00 -2.89 0.00 0.00 54.13 50.44 1wot s LEU 45 Cb -0.14 -2.02 -0.04 0.00 0.66 0.00 0.00 46.19 44.64 1wot s LEU 45 CO -0.02 -0.31 -0.11 0.68 -1.89 0.00 0.00 176.35 174.70 1wot s VAL 46 N 1.58 1.23 -0.16 1.68 -7.23 0.01 -3.06 120.40 114.46 1wot s VAL 46 Ca 0.03 -2.07 0.01 0.00 -1.81 0.00 0.00 61.98 58.14 1wot s VAL 46 Cb -0.18 -1.86 0.02 0.00 0.56 0.00 0.00 36.38 34.92 1wot s VAL 46 CO 0.07 -0.72 -0.17 0.00 -0.31 0.00 0.00 175.10 173.96 1wot s ALA 47 N -3.25 2.09 -0.12 1.32 0.00 -1.24 -2.07 121.76 118.49 1wot s ALA 47 Ca 0.17 -1.05 -0.18 0.00 0.00 0.00 0.00 51.96 50.89 1wot s ALA 47 Cb 0.02 -1.10 -0.04 0.00 0.00 0.00 0.00 23.12 22.00 1wot s ALA 47 CO 0.01 -0.33 0.48 -0.06 0.00 0.00 0.00 175.76 175.87 1wot s PHE 48 N 1.33 3.51 0.00 0.00 0.40 -1.26 -1.92 117.98 120.03 1wot s PHE 48 Ca 0.04 0.89 0.00 0.00 -0.60 0.00 0.00 56.93 57.26 1wot s PHE 48 Cb -0.13 -2.56 0.00 0.00 0.51 0.00 0.00 43.02 40.84 1wot s PHE 48 CO -0.11 0.15 0.00 0.39 0.70 0.00 0.00 175.22 176.36 1wot n GLU 49 N 3.73 -1.20 -2.97 0.44 -0.58 -1.04 -4.90 120.64 114.12 1wot n GLU 49 Ca -0.07 0.00 -0.41 0.00 -0.42 0.00 0.00 57.16 56.27 1wot n GLU 49 Cb 0.52 0.00 -0.04 0.00 -0.57 0.00 0.00 31.44 31.34 1wot n GLU 49 CO 0.00 0.00 0.00 -2.00 -0.48 0.00 0.00 177.13 174.65 1wot s GLU 50 N -2.45 4.35 0.00 3.49 2.12 -1.26 -3.55 118.70 121.40 1wot s GLU 50 Ca 0.00 0.94 0.00 0.00 0.36 0.00 0.00 54.97 56.27 1wot s GLU 50 Cb 0.00 -3.52 0.00 0.00 0.26 0.00 0.00 34.13 30.87 1wot s GLU 50 CO 0.00 -0.15 0.00 0.41 -0.54 0.00 0.00 175.26 174.98 1wot n GLY 51 N 3.34 1.58 3.70 -1.50 0.00 -1.26 -5.08 105.19 105.96 1wot n GLY 51 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.26 4.41 0.43 1.61 1.81 -1.23 -5.03 118.95 120.68 1wot s ARG 52 Ca 0.00 1.63 0.07 0.00 -1.72 0.00 0.00 55.73 55.71 1wot s ARG 52 Cb 0.00 -3.49 -0.03 0.00 -0.45 0.00 0.00 34.95 30.98 1wot s ARG 52 CO 0.00 -0.33 0.25 0.95 -0.68 0.00 0.00 175.30 175.49 1wot s THR 53 N 1.74 2.29 0.55 0.02 -4.23 -1.26 -4.98 115.64 109.78 1wot s THR 53 Ca 0.55 -1.59 0.26 0.00 -1.18 0.00 0.00 61.69 59.73 1wot s THR 53 Cb -0.25 -2.89 0.38 0.00 1.34 0.00 0.00 72.50 71.09 1wot s THR 53 CO 0.24 0.00 2.01 0.25 -0.54 0.00 0.00 174.62 176.58 1wot h LEU 54 N 1.25 0.00 -0.66 4.79 7.12 -1.98 0.30 115.31 126.14 1wot h LEU 54 Ca -0.42 0.00 -0.04 0.00 0.13 0.00 0.00 57.88 57.55 1wot h LEU 54 Cb 1.26 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 41.36 1wot h LEU 54 CO 0.66 0.00 0.25 -0.07 -0.13 0.00 0.00 178.44 179.14 1wot h LEU 55 N 0.00 0.92 -0.52 2.25 -0.00 -1.99 0.12 115.31 116.09 1wot h LEU 55 Ca 0.20 -0.18 -0.16 0.00 -0.00 0.00 0.00 57.88 57.75 1wot h LEU 55 Cb 0.90 -0.24 -0.01 0.00 -0.00 0.00 0.00 40.66 41.31 1wot h LEU 55 CO -0.00 0.85 -0.49 0.44 -0.00 0.00 0.00 178.44 179.24 1wot h ASP 56 N 0.93 0.70 0.02 -0.43 3.32 -0.83 -0.38 116.42 119.75 1wot h ASP 56 Ca 0.22 -0.35 -0.00 0.00 0.02 0.00 0.00 57.03 56.92 1wot h ASP 56 Cb 0.23 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.59 1wot h ASP 56 CO -0.01 1.07 -0.01 0.45 -1.72 0.00 0.00 179.24 179.02 1wot h HIS 57 N 0.50 -0.02 -0.69 4.55 3.86 -0.69 0.30 115.15 122.96 1wot h HIS 57 Ca 0.02 -0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.19 1wot h HIS 57 Cb 1.04 0.01 -0.03 0.00 1.06 0.00 0.00 27.41 29.48 1wot h HIS 57 CO 0.05 0.07 0.24 0.00 0.86 0.00 0.00 177.93 179.15 1wot h ALA 58 N 0.87 1.13 -0.66 2.45 0.00 -0.73 0.51 119.26 122.82 1wot h ALA 58 Ca -0.00 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 54.66 1wot h ALA 58 Cb 0.10 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1wot h ALA 58 CO 0.00 0.61 0.22 0.00 0.00 0.00 0.00 179.25 180.08 1wot h ARG 59 N 1.01 1.01 -0.05 0.00 3.08 -0.64 0.40 114.38 119.19 1wot h ARG 59 Ca 0.23 -0.19 -0.16 0.00 0.07 0.00 0.00 59.98 59.92 1wot h ARG 59 Cb 0.24 -0.16 0.01 0.00 0.08 0.00 0.00 29.97 30.15 1wot h ARG 59 CO -0.01 0.85 -0.59 1.25 -1.07 0.00 0.00 179.97 180.40 1wot h LEU 60 N 0.98 0.60 -1.08 3.04 5.85 0.23 -0.16 115.31 124.77 1wot h LEU 60 Ca 0.22 -0.71 -0.01 0.00 0.84 0.00 0.00 57.88 58.22 1wot h LEU 60 Cb 0.26 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.07 1wot h LEU 60 CO -0.01 1.22 0.47 0.07 -0.34 0.00 0.00 178.44 179.85 1wot h LYS 61 N 0.03 1.10 -0.08 1.25 5.09 0.25 0.25 116.57 124.47 1wot h LYS 61 Ca -0.06 -0.11 -0.17 0.00 0.09 0.00 0.00 60.65 60.40 1wot h LYS 61 Cb 1.27 -0.23 -0.01 0.00 0.10 0.00 0.00 32.23 33.37 1wot h LYS 61 CO 0.12 0.79 -0.68 1.37 -2.09 0.00 0.00 179.45 178.95 1wot h LEU 62 N 1.12 0.43 -0.93 7.07 8.10 -0.19 -1.94 115.31 128.97 1wot h LEU 62 Ca 0.29 -0.27 -0.04 0.00 0.11 0.00 0.00 57.88 57.97 1wot h LEU 62 Cb -0.02 -0.13 -0.03 0.00 -0.44 0.00 0.00 40.66 40.04 1wot h LEU 62 CO -0.05 0.98 0.26 0.00 -4.11 0.00 0.00 178.44 175.52 1wot h ALA 63 N 1.01 1.14 0.00 0.17 0.00 0.06 -1.35 119.26 120.30 1wot h ALA 63 Ca -0.02 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 54.58 1wot h ALA 63 Cb 1.24 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.73 1wot h ALA 63 CO 0.11 0.61 -0.57 -0.07 0.00 0.00 0.00 179.25 179.33 1wot h LEU 64 N 1.01 0.00 -1.14 0.00 3.38 -0.84 -2.61 115.31 115.11 1wot h LEU 64 Ca 0.23 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.12 1wot h LEU 64 Cb 0.22 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1wot h LEU 64 CO -0.02 0.57 -0.26 -0.33 0.09 0.00 0.00 178.44 178.50 1wot h GLU 65 N 0.00 0.28 0.02 1.13 5.08 -0.47 0.35 114.58 120.97 1wot h GLU 65 Ca -0.01 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1wot h GLU 65 Cb 1.07 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1wot h GLU 65 CO 0.07 0.52 -0.01 0.78 -1.00 0.00 0.00 179.01 179.38 1wot h GLY 66 N 0.99 -0.03 0.91 -3.84 0.00 -1.08 1.69 103.07 101.71 1wot h GLY 66 Ca 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.36 1wot h GLY 66 CO 0.04 -0.01 0.11 1.41 0.00 0.00 0.00 176.54 178.09 1wot h LEU 67 N -0.72 0.46 0.00 3.11 4.07 -1.41 -2.16 115.31 118.65 1wot h LEU 67 Ca -0.00 -0.20 0.00 0.00 0.08 0.00 0.00 57.88 57.76 1wot h LEU 67 Cb 0.67 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.29 1wot h LEU 67 CO 0.00 0.53 -0.13 0.18 -1.08 0.00 0.00 178.44 177.94 1wot n LEU 68 N -4.69 0.76 -1.00 1.67 4.32 0.12 -4.88 117.00 113.30 1wot n LEU 68 Ca -0.02 0.49 -0.08 0.00 -0.02 0.00 0.00 56.01 56.39 1wot n LEU 68 Cb 0.16 -0.30 -0.03 0.00 -1.62 0.00 0.00 43.42 41.63 1wot n LEU 68 CO 0.37 -0.14 -0.08 0.61 -1.22 0.00 0.00 177.39 176.93 1wot n GLY 69 N 1.33 0.76 3.21 -0.72 0.00 0.57 -4.85 105.19 105.48 1wot n GLY 69 Ca 0.05 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.56 0.15 0.24 1.61 -7.23 -0.91 -4.31 120.40 108.39 1wot s VAL 70 Ca 0.00 -1.97 -0.30 0.00 -1.81 0.00 0.00 61.98 57.89 1wot s VAL 70 Cb 0.00 -2.37 -0.15 0.00 0.56 0.00 0.00 36.38 34.42 1wot s VAL 70 CO 0.00 -0.16 1.12 0.54 -0.31 0.00 0.00 175.10 176.29 1wot n ARG 71 N -0.25 1.36 -4.23 4.82 1.74 -1.26 -4.32 116.66 114.52 1wot n ARG 71 Ca -0.01 0.48 -0.20 0.00 -0.77 0.00 0.00 57.85 57.35 1wot n ARG 71 Cb 0.65 -1.93 -0.16 0.00 -1.02 0.00 0.00 32.46 30.00 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 -0.61 0.61 -0.25 1.55 1.01 -1.26 -4.10 120.40 117.34 1wot s VAL 72 Ca 0.65 -0.18 0.02 0.00 0.00 0.00 0.00 61.98 62.47 1wot s VAL 72 Cb -0.75 -0.61 0.06 0.00 0.00 0.00 0.00 36.38 35.08 1wot s VAL 72 CO 0.56 0.23 -0.08 -0.62 0.00 0.00 0.00 175.10 175.19 1wot s ASP 73 N 0.79 4.19 0.00 3.32 -1.08 -0.99 -4.83 116.67 118.07 1wot s ASP 73 Ca -0.11 -1.33 -0.05 0.00 -0.52 0.00 0.00 52.55 50.53 1wot s ASP 73 Cb -0.14 -1.38 -0.04 0.00 -1.46 0.00 0.00 42.92 39.89 1wot s ASP 73 CO 0.01 -0.22 0.24 -0.63 0.52 0.00 0.00 175.17 175.09 1wot s ILE 74 N 1.23 5.35 -0.01 4.11 1.01 -1.26 -2.42 121.20 129.21 1wot s ILE 74 Ca -0.07 0.06 0.03 0.00 0.00 0.00 0.00 60.65 60.67 1wot s ILE 74 Cb -0.19 -3.55 -0.00 0.00 0.01 0.00 0.00 42.46 38.72 1wot s ILE 74 CO -0.06 0.35 -0.09 -0.69 0.00 0.00 0.00 174.94 174.45 1wot s VAL 75 N -1.31 0.77 -0.27 2.92 1.01 -0.07 -4.95 120.40 118.50 1wot s VAL 75 Ca 0.27 -0.40 -0.11 0.00 0.00 0.00 0.00 61.98 61.75 1wot s VAL 75 Cb -0.13 -0.65 -0.05 0.00 0.00 0.00 0.00 36.38 35.55 1wot s VAL 75 CO 0.17 0.22 0.18 -0.94 0.00 0.00 0.00 175.10 174.73 1wot s SER 76 N -0.10 6.03 0.56 3.32 1.04 -1.25 -0.81 113.70 122.49 1wot s SER 76 Ca 0.02 0.01 0.49 0.00 0.48 0.00 0.00 55.95 56.95 1wot s SER 76 Cb -0.05 -2.11 1.72 0.00 0.10 0.00 0.00 66.02 65.68 1wot s SER 76 CO -0.00 -0.03 1.60 -0.33 0.98 0.00 0.00 173.24 175.46 1wot h GLU 77 N 8.19 0.00 0.30 4.02 5.08 -1.80 0.95 114.58 131.32 1wot h GLU 77 Ca -0.36 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.99 1wot h GLU 77 Cb 1.19 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1wot h GLU 77 CO 0.57 0.00 -0.15 -0.09 -1.00 0.00 0.00 179.01 178.35 1wot h ARG 78 N 0.00 -0.39 0.00 2.33 1.12 -1.92 -2.74 114.38 112.78 1wot h ARG 78 Ca 0.90 0.03 -0.03 0.00 -1.11 0.00 0.00 59.98 59.77 1wot h ARG 78 Cb 3.62 0.09 -0.00 0.00 -0.01 0.00 0.00 29.97 33.67 1wot h ARG 78 CO -0.01 -0.14 -0.13 0.78 -3.11 0.00 0.00 179.97 177.36 1wot h GLY 79 N -0.60 0.00 -0.73 2.80 0.00 0.46 -3.44 103.07 101.56 1wot h GLY 79 Ca -0.04 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 47.00 1wot h GLY 79 CO 0.07 0.00 -0.08 1.04 0.00 0.00 0.00 176.54 177.56 1wot n LEU 80 N -3.52 0.00 -4.79 3.11 4.77 -0.20 -5.01 117.00 111.36 1wot n LEU 80 Ca -0.01 -0.74 -0.22 0.00 -0.03 0.00 0.00 56.01 55.00 1wot n LEU 80 Cb 0.28 -0.78 -0.05 0.00 -2.33 0.00 0.00 43.42 40.53 1wot n LEU 80 CO 0.30 -2.42 -0.13 0.00 -1.33 0.00 0.00 177.39 173.81 1wot s ALA 81 N -2.30 3.69 -0.00 -1.18 0.00 -1.26 -4.94 121.76 115.76 1wot s ALA 81 Ca 0.53 -1.83 -0.21 0.00 0.00 0.00 0.00 51.96 50.45 1wot s ALA 81 Cb -0.08 -0.84 -0.22 0.00 0.00 0.00 0.00 23.12 21.97 1wot s ALA 81 CO 0.44 -0.04 1.12 -1.00 0.00 0.00 0.00 175.76 176.27 1wot h PRO 82 N 1.37 0.35 0.00 0.00 0.13 -1.96 0.60 132.00 132.48 1wot h PRO 82 Ca -0.43 -0.34 -0.10 0.00 -0.87 0.00 0.00 66.00 64.26 1wot h PRO 82 Cb 1.26 0.09 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1wot h PRO 82 CO 0.62 1.01 -0.46 0.07 -0.23 0.00 0.00 178.00 179.01 1wot h ARG 83 N -0.18 0.00 0.03 0.86 0.11 -2.00 -2.90 114.38 110.30 1wot h ARG 83 Ca -0.05 0.00 -0.12 0.00 0.10 0.00 0.00 59.98 59.91 1wot h ARG 83 Cb 1.14 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.21 1wot h ARG 83 CO 0.09 0.46 -0.63 -0.07 0.10 0.00 0.00 179.97 179.92 1wot h LEU 84 N 0.00 0.11 -0.40 0.08 3.38 -1.97 -3.23 115.31 113.28 1wot h LEU 84 Ca -0.00 -0.84 0.08 0.00 0.09 0.00 0.00 57.88 57.20 1wot h LEU 84 Cb 1.31 -0.04 -0.08 0.00 0.09 0.00 0.00 40.66 41.95 1wot h LEU 84 CO 0.06 1.26 -0.11 -0.09 0.09 0.00 0.00 178.44 179.66 1wot h ARG 85 N -0.83 -0.01 -1.00 1.13 2.43 0.13 0.42 114.38 116.65 1wot h ARG 85 Ca -0.15 0.00 0.14 0.00 -0.81 0.00 0.00 59.98 59.16 1wot h ARG 85 Cb 1.27 0.00 -0.09 0.00 -0.42 0.00 0.00 29.97 30.72 1wot h ARG 85 CO -0.03 -0.00 0.63 0.93 -1.51 0.00 0.00 179.97 179.98 1wot h GLU 86 N -0.01 0.89 -0.16 0.20 5.08 -1.65 0.41 114.58 119.33 1wot h GLU 86 Ca 0.19 -0.05 -0.16 0.00 -1.00 0.00 0.00 59.36 58.34 1wot h GLU 86 Cb 0.30 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1wot h GLU 86 CO -0.42 0.59 -0.58 1.96 -1.00 0.00 0.00 179.01 179.56 1wot h GLN 87 N 0.92 0.52 -0.40 2.33 4.20 -0.90 -2.71 115.11 119.06 1wot h GLN 87 Ca 0.53 -0.34 -0.06 0.00 0.06 0.00 0.00 58.65 58.83 1wot h GLN 87 Cb 0.63 0.05 -0.01 0.00 0.30 0.00 0.00 27.48 28.44 1wot h GLN 87 CO -0.30 0.96 0.03 0.28 -0.67 0.00 0.00 178.83 179.12 1wot h VAL 88 N 0.39 1.25 -0.46 -0.54 2.07 0.22 -2.85 116.25 116.34 1wot h VAL 88 Ca -0.00 -0.95 0.06 0.00 0.82 0.00 0.00 66.70 66.63 1wot h VAL 88 Cb 1.13 1.08 -0.05 0.00 -1.52 0.00 0.00 31.29 31.93 1wot h VAL 88 CO 0.11 0.32 0.15 -0.07 0.02 0.00 0.00 177.57 178.10 1wot h LEU 89 N 0.52 0.14 -1.99 2.57 3.38 -0.25 1.95 115.31 121.63 1wot h LEU 89 Ca 0.12 0.06 0.07 0.00 0.09 0.00 0.00 57.88 58.22 1wot h LEU 89 Cb 0.43 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1wot h LEU 89 CO 0.01 0.11 0.40 0.03 0.09 0.00 0.00 178.44 179.08 1wot h ARG 90 N 0.32 0.00 0.00 1.13 3.08 -1.25 -1.86 114.38 115.80 1wot h ARG 90 Ca 0.22 0.00 -0.44 0.00 0.07 0.00 0.00 59.98 59.83 1wot h ARG 90 Cb 0.23 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.21 1wot h ARG 90 CO -0.23 0.00 -2.52 0.39 -1.07 0.00 0.00 179.97 176.53 1wot n GLU 91 N -3.43 0.61 -1.44 0.04 -0.58 0.88 -4.98 120.64 111.75 1wot n GLU 91 Ca 0.04 0.21 -0.51 0.00 -0.42 0.00 0.00 57.16 56.48 1wot n GLU 91 Cb 0.52 -1.50 -0.04 0.00 -0.57 0.00 0.00 31.44 29.85 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 -3.83 -2.94 -3.77 0.62 0.00 0.63 -4.65 120.51 106.57 1wot n ALA 92 Ca -0.51 0.48 -0.23 0.00 0.00 0.00 0.00 53.44 53.18 1wot n ALA 92 Cb 0.93 -1.68 -0.17 0.00 0.00 0.00 0.00 19.45 18.53 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 -0.70 0.45 -0.33 0.00 -5.25 -0.25 -4.87 121.20 110.26 1wot s ILE 93 Ca 0.72 0.06 -0.29 0.00 -0.99 0.00 0.00 60.65 60.14 1wot s ILE 93 Cb -1.01 -0.58 0.00 0.00 2.95 0.00 0.00 42.46 43.82 1wot s ILE 93 CO 0.56 0.27 1.36 -2.16 -1.79 0.00 0.00 174.94 173.18 1wot s PRO 94 N 1.82 3.80 0.00 0.37 0.04 -1.26 -2.35 135.00 137.41 1wot s PRO 94 Ca 0.03 1.19 0.14 0.00 0.04 0.00 0.00 61.00 62.40 1wot s PRO 94 Cb -0.12 -3.94 0.85 0.00 0.04 0.00 0.00 34.50 31.32 1wot s PRO 94 CO -0.05 -1.27 1.27 -0.11 0.04 0.00 0.00 177.00 176.88