#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 2.45 -3.64 1.61 3.41 -1.26 -4.85 113.62 111.34 1wot n SER -1 Ca 0.00 -0.31 -0.07 0.00 -0.26 0.00 0.00 58.87 58.23 1wot n SER -1 Cb 0.00 -1.55 -0.07 0.00 -0.26 0.00 0.00 64.21 62.33 1wot n SER -1 CO 0.00 0.00 0.00 -2.28 -0.16 0.00 0.00 175.04 172.60 1wot s HIS 0 N 11.17 -0.47 0.00 7.33 5.65 -1.26 -5.17 115.29 132.55 1wot s HIS 0 Ca 1.00 1.07 0.00 0.00 0.25 0.00 0.00 55.06 57.39 1wot s HIS 0 Cb -0.26 0.37 0.00 0.00 -1.18 0.00 0.00 32.58 31.50 1wot s HIS 0 CO 0.29 -0.23 0.00 -0.12 -0.65 0.00 0.00 174.74 174.04 1wot n MET 1 N 2.57 0.00 -4.20 2.88 0.00 -1.26 -4.94 117.12 112.17 1wot n MET 1 Ca -0.14 0.00 -0.13 0.00 0.00 0.00 0.00 57.70 57.43 1wot n MET 1 Cb 0.56 0.00 -0.10 0.00 0.00 0.00 0.00 33.22 33.68 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 1.43 0.14 6.12 1.01 -1.26 -5.02 116.67 119.09 1wot s ASP 2 Ca 0.00 -0.96 -0.17 0.00 0.71 0.00 0.00 52.55 52.13 1wot s ASP 2 Cb 0.00 0.04 -0.01 0.00 1.01 0.00 0.00 42.92 43.96 1wot s ASP 2 CO 0.00 -0.37 1.74 -0.07 0.21 0.00 0.00 175.17 176.67 1wot h LEU 3 N 3.04 0.47 -0.36 1.23 -0.00 -2.01 0.87 115.31 118.55 1wot h LEU 3 Ca -0.36 -0.10 -0.04 0.00 -0.00 0.00 0.00 57.88 57.38 1wot h LEU 3 Cb 1.18 -0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 41.71 1wot h LEU 3 CO 0.61 0.43 0.05 -0.33 -0.00 0.00 0.00 178.44 179.21 1wot h GLU 4 N 0.47 0.60 -0.33 1.13 5.08 -2.01 -2.76 114.58 116.76 1wot h GLU 4 Ca 0.13 -0.17 -0.08 0.00 -1.00 0.00 0.00 59.36 58.24 1wot h GLU 4 Cb 0.07 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1wot h GLU 4 CO -0.02 0.68 -0.14 1.15 -1.00 0.00 0.00 179.01 179.68 1wot h THR 5 N 0.43 1.24 -0.80 1.13 2.02 -1.90 -2.63 112.91 112.41 1wot h THR 5 Ca 0.11 -1.10 0.10 0.00 0.77 0.00 0.00 66.41 66.29 1wot h THR 5 Cb 0.37 1.14 -0.08 0.00 -1.74 0.00 0.00 68.15 67.85 1wot h THR 5 CO 0.01 0.36 0.43 -0.07 0.37 0.00 0.00 175.52 176.62 1wot h LEU 6 N 0.53 0.58 -2.11 2.58 3.38 0.10 0.36 115.31 120.74 1wot h LEU 6 Ca 0.09 0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.18 1wot h LEU 6 Cb 0.55 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 1wot h LEU 6 CO 0.03 0.32 0.16 0.03 0.09 0.00 0.00 178.44 179.07 1wot h ARG 7 N 0.70 0.00 0.42 1.13 2.47 -1.24 1.08 114.38 118.95 1wot h ARG 7 Ca 0.40 0.00 -0.02 0.00 -1.26 0.00 0.00 59.98 59.10 1wot h ARG 7 Cb 0.42 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 28.74 1wot h ARG 7 CO -0.28 0.00 -0.23 0.00 0.56 0.00 0.00 179.97 180.02 1wot h ALA 8 N 1.87 -0.61 0.04 0.04 0.00 -0.30 -0.69 119.26 119.61 1wot h ALA 8 Ca 0.09 -0.13 -0.23 0.00 0.00 0.00 0.00 54.91 54.65 1wot h ALA 8 Cb 0.41 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1wot h ALA 8 CO -0.00 -0.85 -1.04 0.00 0.00 0.00 0.00 179.25 177.36 1wot h ARG 9 N -0.62 0.13 -0.86 0.00 -0.00 -1.26 -3.23 114.38 108.55 1wot h ARG 9 Ca -0.05 -0.20 0.11 0.00 -0.50 0.00 0.00 59.98 59.34 1wot h ARG 9 Cb 0.49 0.07 -0.06 0.00 0.00 0.00 0.00 29.97 30.47 1wot h ARG 9 CO 0.07 1.05 0.56 -0.09 0.00 0.00 0.00 179.97 181.56 1wot h ARG 10 N 0.05 0.74 -0.22 0.04 9.65 0.13 1.52 114.38 126.28 1wot h ARG 10 Ca -0.06 -0.04 -0.04 0.00 -1.10 0.00 0.00 59.98 58.74 1wot h ARG 10 Cb 1.75 -0.17 -0.01 0.00 -1.39 0.00 0.00 29.97 30.16 1wot h ARG 10 CO 0.15 0.49 0.00 0.93 2.80 0.00 0.00 179.97 184.34 1wot h GLU 11 N 0.76 0.40 -0.16 0.20 5.08 -1.14 0.11 114.58 119.83 1wot h GLU 11 Ca 0.41 -0.13 -0.16 0.00 -1.00 0.00 0.00 59.36 58.49 1wot h GLU 11 Cb 0.54 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1wot h GLU 11 CO -0.18 0.58 -0.56 0.00 -1.00 0.00 0.00 179.01 177.85 1wot h ALA 12 N 0.80 0.72 -0.30 3.43 0.00 -1.27 -2.52 119.26 120.13 1wot h ALA 12 Ca 0.06 -0.52 -0.06 0.00 0.00 0.00 0.00 54.91 54.39 1wot h ALA 12 Cb 0.40 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1wot h ALA 12 CO 0.01 0.69 -0.08 0.28 0.00 0.00 0.00 179.25 180.15 1wot h VAL 13 N 0.38 1.22 -0.46 0.00 2.07 0.23 -0.56 116.25 119.12 1wot h VAL 13 Ca 0.00 -0.93 -0.08 0.00 0.82 0.00 0.00 66.70 66.52 1wot h VAL 13 Cb 1.10 1.08 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 1wot h VAL 13 CO 0.10 0.31 -0.03 -0.07 0.02 0.00 0.00 177.57 177.90 1wot h LEU 14 N 0.46 0.82 -0.36 2.57 -0.00 -0.51 1.71 115.31 119.99 1wot h LEU 14 Ca 0.09 -0.32 -0.03 0.00 -0.00 0.00 0.00 57.88 57.62 1wot h LEU 14 Cb 0.43 -0.22 -0.02 0.00 -0.00 0.00 0.00 40.66 40.86 1wot h LEU 14 CO 0.02 0.94 0.13 -1.28 -0.00 0.00 0.00 178.44 178.25 1wot h SER 15 N 0.67 0.52 0.14 -0.43 0.87 -1.00 0.51 113.55 114.82 1wot h SER 15 Ca 0.13 -0.19 -0.20 0.00 -1.23 0.00 0.00 61.79 60.30 1wot h SER 15 Cb 0.54 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.37 1wot h SER 15 CO 0.03 0.57 -0.76 0.17 -0.53 0.00 0.00 176.83 176.30 1wot h LEU 16 N 0.44 0.63 -0.89 2.23 8.10 -0.96 -2.31 115.31 122.54 1wot h LEU 16 Ca 0.12 -0.42 0.04 0.00 0.11 0.00 0.00 57.88 57.73 1wot h LEU 16 Cb 0.23 -0.19 -0.05 0.00 -0.44 0.00 0.00 40.66 40.20 1wot h LEU 16 CO -0.01 1.18 0.57 0.00 -4.11 0.00 0.00 178.44 176.08 1wot h ALA 18 N 1.38 1.11 0.00 0.00 0.00 -0.78 0.38 119.26 121.35 1wot h ALA 18 Ca 0.36 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1wot h ALA 18 Cb 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1wot h ALA 18 CO -0.13 0.56 0.00 0.00 0.00 0.00 0.00 179.25 179.69 1wot h ARG 19 N 0.32 0.00 -0.26 0.00 3.08 -0.39 -2.09 114.38 115.05 1wot h ARG 19 Ca 0.04 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.09 1wot h ARG 19 Cb 0.73 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.78 1wot h ARG 19 CO 0.06 0.00 0.00 0.72 -1.07 0.00 0.00 179.97 179.68 1wot n HIS 20 N -2.79 0.33 0.00 3.04 8.25 0.51 -4.90 115.22 119.66 1wot n HIS 20 Ca 0.02 -0.16 0.00 0.00 -0.26 0.00 0.00 57.72 57.32 1wot n HIS 20 Cb 0.35 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.46 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 1.28 2.92 3.32 -1.41 0.00 -0.78 -4.78 105.19 105.74 1wot n GLY 21 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.87 -2.92 -3.68 4.61 0.00 0.12 0.22 120.51 117.99 1wot n ALA 22 Ca 0.00 -0.42 -0.13 0.00 0.00 0.00 0.00 53.44 52.89 1wot n ALA 22 Cb 0.00 -1.62 -0.13 0.00 0.00 0.00 0.00 19.45 17.70 1wot n ALA 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1wot s VAL 23 N -2.07 -0.31 0.00 0.00 -7.23 0.67 -3.97 120.40 107.50 1wot s VAL 23 Ca 0.56 0.23 0.00 0.00 -1.81 0.00 0.00 61.98 60.96 1wot s VAL 23 Cb -0.29 -0.44 0.00 0.00 0.56 0.00 0.00 36.38 36.21 1wot s VAL 23 CO 0.67 0.10 0.00 0.54 -0.31 0.00 0.00 175.10 176.10 1wot n ARG 24 N 5.01 0.00 -2.44 4.82 5.12 -1.26 -4.40 116.66 123.50 1wot n ARG 24 Ca -0.12 0.00 -0.02 0.00 -1.93 0.00 0.00 57.85 55.78 1wot n ARG 24 Cb 0.51 0.00 -0.01 0.00 -1.16 0.00 0.00 32.46 31.79 1wot n ARG 24 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 1wot n VAL 25 N 0.00-10.99 -4.31 1.55 0.31 -1.26 -4.71 118.33 98.91 1wot n VAL 25 Ca 0.00 2.51 -0.21 0.00 -0.01 0.00 0.00 64.34 66.62 1wot n VAL 25 Cb 0.00 -5.49 -0.11 0.00 -0.91 0.00 0.00 33.84 27.33 1wot n VAL 25 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1wot s ARG 26 N -0.51 1.22 -0.21 5.55 0.52 -0.82 -4.15 118.95 120.55 1wot s ARG 26 Ca -0.09 -1.36 -0.02 0.00 -0.52 0.00 0.00 55.73 53.74 1wot s ARG 26 Cb 0.01 -1.26 0.01 0.00 0.52 0.00 0.00 34.95 34.22 1wot s ARG 26 CO 0.24 0.26 -0.10 0.54 0.02 0.00 0.00 175.30 176.26 1wot s VAL 27 N -2.01 2.89 0.10 3.52 0.11 -1.02 -1.35 120.40 122.64 1wot s VAL 27 Ca 0.14 -0.71 0.10 0.00 -2.93 0.00 0.00 61.98 58.58 1wot s VAL 27 Cb -0.06 -2.31 -0.04 0.00 -1.53 0.00 0.00 36.38 32.45 1wot s VAL 27 CO 0.06 0.43 -0.26 0.72 -3.33 0.00 0.00 175.10 172.72 1wot s PHE 28 N 1.40 2.24 -1.79 1.54 -0.71 -1.19 -0.99 117.98 118.48 1wot s PHE 28 Ca 0.05 -0.39 0.00 0.00 -1.04 0.00 0.00 56.93 55.54 1wot s PHE 28 Cb -0.14 -1.26 0.00 0.00 -1.21 0.00 0.00 43.02 40.41 1wot s PHE 28 CO -0.07 0.25 0.00 0.41 -1.34 0.00 0.00 175.22 174.48 1wot n GLY 29 N 1.23 0.61 0.20 1.99 0.00 -1.26 -4.15 105.19 103.82 1wot n GLY 29 Ca -0.18 -2.15 -0.12 0.00 0.00 0.00 0.00 46.02 43.57 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 0.66 -0.67 1.61 4.64 -1.94 -2.97 113.55 114.89 1wot h SER 30 Ca 0.00 -0.40 0.04 0.00 -0.47 0.00 0.00 61.79 60.96 1wot h SER 30 Cb 0.00 -0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 61.86 1wot h SER 30 CO 0.00 1.15 0.44 0.58 -0.87 0.00 0.00 176.83 178.12 1wot h VAL 31 N 0.41 1.07 -0.59 0.95 2.07 -1.28 0.24 116.25 119.13 1wot h VAL 31 Ca -0.02 -0.26 0.07 0.00 0.82 0.00 0.00 66.70 67.31 1wot h VAL 31 Cb 1.24 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 31.22 1wot h VAL 31 CO 0.12 0.14 0.39 0.00 0.02 0.00 0.00 177.57 178.24 1wot h ALA 32 N 1.62 1.89 0.00 1.67 0.00 -1.79 0.23 119.26 122.88 1wot h ALA 32 Ca 0.27 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1wot h ALA 32 Cb 0.12 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1wot h ALA 32 CO -0.08 0.01 -0.57 0.00 0.00 0.00 0.00 179.25 178.61 1wot h ARG 33 N 0.51 0.00 0.00 0.00 2.47 -0.89 -3.48 114.38 113.00 1wot h ARG 33 Ca 0.26 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.98 1wot h ARG 33 Cb 0.36 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.68 1wot h ARG 33 CO -0.07 0.00 0.00 0.41 0.56 0.00 0.00 179.97 180.87 1wot n GLY 34 N 1.27 1.75 3.08 0.04 0.00 0.80 -5.11 105.19 107.01 1wot n GLY 34 Ca 0.03 0.00 -0.25 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 -0.62 1.69 0.00 1.61 0.41 0.60 -4.93 118.70 117.46 1wot s GLU 35 Ca 0.00 -0.50 0.00 0.00 -0.41 0.00 0.00 54.97 54.06 1wot s GLU 35 Cb 0.00 -1.44 0.00 0.00 -1.78 0.00 0.00 34.13 30.91 1wot s GLU 35 CO 0.00 0.14 0.00 0.00 -0.49 0.00 0.00 175.26 174.91 1wot n ALA 36 N 3.44 0.00 -0.41 5.21 0.00 -1.26 -0.81 120.51 126.67 1wot n ALA 36 Ca -0.20 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 52.99 1wot n ALA 36 Cb 0.53 0.00 0.22 0.00 0.00 0.00 0.00 19.45 20.20 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 -3.31 0.00 0.00 0.00 -1.26 -4.76 116.66 107.33 1wot n ARG 37 Ca 0.00 -0.98 0.12 0.00 -0.00 0.00 0.00 57.85 57.00 1wot n ARG 37 Cb 0.00 -1.73 0.72 0.00 -0.00 0.00 0.00 32.46 31.45 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 -3.71 0.71 -0.43 2.89 1.02 -1.26 -2.28 120.64 117.58 1wot n GLU 38 Ca 0.08 0.01 0.05 0.00 -0.02 0.00 0.00 57.16 57.28 1wot n GLU 38 Cb 0.49 -1.50 0.08 0.00 -0.02 0.00 0.00 31.44 30.49 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 -1.05 1.20 -4.94 1.62 2.03 -1.26 -5.06 116.55 109.08 1wot n ASP 39 Ca 0.18 -2.62 -0.26 0.00 0.52 0.00 0.00 54.79 52.61 1wot n ASP 39 Cb 0.11 -0.33 -0.03 0.00 -0.72 0.00 0.00 41.12 40.15 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 -2.06 6.35 0.57 1.67 0.15 -0.97 -5.11 113.70 114.30 1wot s SER 40 Ca 0.20 0.31 0.03 0.00 0.70 0.00 0.00 55.95 57.19 1wot s SER 40 Cb 0.18 -1.97 0.06 0.00 -1.71 0.00 0.00 66.02 62.58 1wot s SER 40 CO -0.01 -0.06 0.79 1.51 1.20 0.00 0.00 173.24 176.66 1wot s ASP 41 N -3.43 5.12 -0.29 5.45 1.47 -1.26 -4.86 116.67 118.87 1wot s ASP 41 Ca 0.37 -0.27 -0.01 0.00 1.18 0.00 0.00 52.55 53.81 1wot s ASP 41 Cb -0.10 -0.50 0.04 0.00 -0.34 0.00 0.00 42.92 42.02 1wot s ASP 41 CO 0.30 -1.25 -0.02 -0.22 0.68 0.00 0.00 175.17 174.65 1wot s LEU 42 N -4.75 3.71 -0.18 2.11 2.96 -1.26 -4.87 118.68 116.39 1wot s LEU 42 Ca 0.59 -1.19 -0.18 0.00 -0.22 0.00 0.00 54.13 53.13 1wot s LEU 42 Cb -0.09 -1.69 -0.03 0.00 0.50 0.00 0.00 46.19 44.88 1wot s LEU 42 CO 0.39 -0.23 0.51 -1.81 -1.32 0.00 0.00 176.35 173.89 1wot s ASP 43 N 1.26 6.60 -0.07 3.68 1.11 -1.26 0.54 116.67 128.53 1wot s ASP 43 Ca -0.04 0.71 0.01 0.00 0.18 0.00 0.00 52.55 53.41 1wot s ASP 43 Cb -0.19 -2.29 0.02 0.00 1.07 0.00 0.00 42.92 41.53 1wot s ASP 43 CO -0.02 -0.14 -0.06 -0.76 1.18 0.00 0.00 175.17 175.37 1wot s LEU 44 N 1.38 1.26 -0.38 1.23 1.43 0.33 -3.19 118.68 120.75 1wot s LEU 44 Ca 0.25 -0.20 -0.14 0.00 -1.03 0.00 0.00 54.13 53.01 1wot s LEU 44 Cb -0.15 -0.62 0.01 0.00 0.03 0.00 0.00 46.19 45.45 1wot s LEU 44 CO 0.10 -0.07 0.27 -0.22 0.23 0.00 0.00 176.35 176.66 1wot s LEU 45 N 1.18 4.84 0.09 1.79 1.98 -0.46 0.93 118.68 129.04 1wot s LEU 45 Ca -0.06 -0.72 0.04 0.00 -2.89 0.00 0.00 54.13 50.50 1wot s LEU 45 Cb -0.14 -2.14 -0.03 0.00 0.66 0.00 0.00 46.19 44.54 1wot s LEU 45 CO -0.02 -0.36 -0.12 0.68 -1.89 0.00 0.00 176.35 174.65 1wot s VAL 46 N 1.69 1.01 -0.12 1.68 -7.23 0.27 -1.93 120.40 115.76 1wot s VAL 46 Ca 0.05 -1.50 -0.00 0.00 -1.81 0.00 0.00 61.98 58.72 1wot s VAL 46 Cb -0.18 -1.23 0.02 0.00 0.56 0.00 0.00 36.38 35.55 1wot s VAL 46 CO 0.10 -0.43 -0.09 0.00 -0.31 0.00 0.00 175.10 174.37 1wot s ALA 47 N -1.96 1.43 -0.13 1.32 0.00 -1.26 -2.19 121.76 118.96 1wot s ALA 47 Ca 0.02 -0.61 -0.20 0.00 0.00 0.00 0.00 51.96 51.17 1wot s ALA 47 Cb -0.06 -0.92 -0.04 0.00 0.00 0.00 0.00 23.12 22.10 1wot s ALA 47 CO 0.01 -0.38 0.56 -0.06 0.00 0.00 0.00 175.76 175.89 1wot s PHE 48 N 1.61 3.48 0.00 0.00 0.40 -1.26 -0.23 117.98 121.98 1wot s PHE 48 Ca 0.04 0.96 0.00 0.00 -0.60 0.00 0.00 56.93 57.33 1wot s PHE 48 Cb -0.13 -2.67 0.00 0.00 0.51 0.00 0.00 43.02 40.73 1wot s PHE 48 CO -0.08 0.04 0.00 -0.85 0.70 0.00 0.00 175.22 175.03 1wot n GLU 49 N 4.13 2.58 0.00 0.44 -0.00 0.59 -4.83 120.64 123.55 1wot n GLU 49 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.12 1wot n GLU 49 Cb 0.51 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.95 1wot n GLU 49 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.13 175.22 1wot n GLU 50 N -0.21 0.00 -3.68 3.44 2.13 -1.26 -3.86 120.64 117.20 1wot n GLU 50 Ca 0.00 0.00 -0.36 0.00 0.66 0.00 0.00 57.16 57.46 1wot n GLU 50 Cb 0.00 0.00 -0.08 0.00 0.27 0.00 0.00 31.44 31.63 1wot n GLU 50 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1wot s GLY 51 N -0.99 2.83 0.20 8.31 0.00 -1.26 -5.06 107.32 111.35 1wot s GLY 51 Ca 0.00 -3.61 0.07 0.00 0.00 0.00 0.00 44.72 41.19 1wot s GLY 51 CO 0.00 1.15 0.04 1.09 0.00 0.00 0.00 173.10 175.38 1wot s ARG 52 N -0.82 2.51 0.40 2.90 1.04 -1.25 -5.10 118.95 118.62 1wot s ARG 52 Ca 0.23 -1.13 0.08 0.00 -1.04 0.00 0.00 55.73 53.86 1wot s ARG 52 Cb -0.12 -2.38 -0.05 0.00 -2.04 0.00 0.00 34.95 30.36 1wot s ARG 52 CO -0.09 0.43 0.18 0.95 -0.04 0.00 0.00 175.30 176.74 1wot s THR 53 N -1.90 2.46 0.52 4.99 -4.23 -1.26 -5.01 115.64 111.21 1wot s THR 53 Ca 0.29 -1.68 0.16 0.00 -1.18 0.00 0.00 61.69 59.29 1wot s THR 53 Cb -0.09 -2.98 0.28 0.00 1.34 0.00 0.00 72.50 71.05 1wot s THR 53 CO 0.20 -0.04 2.14 -0.07 -0.54 0.00 0.00 174.62 176.31 1wot h LEU 54 N 1.43 0.00 -0.70 4.79 -0.00 -2.00 -0.93 115.31 117.90 1wot h LEU 54 Ca -0.43 -0.00 0.09 0.00 -0.00 0.00 0.00 57.88 57.54 1wot h LEU 54 Cb 1.25 -0.00 -0.07 0.00 -0.00 0.00 0.00 40.66 41.84 1wot h LEU 54 CO 0.68 0.00 0.36 -0.07 -0.00 0.00 0.00 178.44 179.40 1wot h LEU 55 N 0.00 0.48 -0.51 1.67 -0.00 -1.98 0.95 115.31 115.91 1wot h LEU 55 Ca 0.01 0.05 -0.15 0.00 -0.00 0.00 0.00 57.88 57.80 1wot h LEU 55 Cb 0.05 -0.03 -0.01 0.00 -0.00 0.00 0.00 40.66 40.68 1wot h LEU 55 CO -0.00 0.28 -0.40 0.44 -0.00 0.00 0.00 178.44 178.76 1wot h ASP 56 N 0.62 0.82 -0.32 -0.43 5.19 -1.56 1.00 116.42 121.73 1wot h ASP 56 Ca 0.34 -0.37 -0.02 0.00 -0.62 0.00 0.00 57.03 56.35 1wot h ASP 56 Cb 0.33 -0.23 -0.01 0.00 0.18 0.00 0.00 39.33 39.59 1wot h ASP 56 CO -0.25 1.12 0.12 0.45 -3.12 0.00 0.00 179.24 177.56 1wot h HIS 57 N 0.62 0.49 -0.38 4.55 3.86 -0.55 0.57 115.15 124.32 1wot h HIS 57 Ca 0.05 -0.04 -0.10 0.00 -1.16 0.00 0.00 60.37 59.12 1wot h HIS 57 Cb 0.96 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 29.27 1wot h HIS 57 CO 0.05 0.48 -0.18 0.00 0.86 0.00 0.00 177.93 179.15 1wot h ALA 58 N 0.96 0.98 -0.17 2.45 0.00 0.95 -2.36 119.26 122.07 1wot h ALA 58 Ca 0.10 -0.34 -0.12 0.00 0.00 0.00 0.00 54.91 54.55 1wot h ALA 58 Cb 0.20 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1wot h ALA 58 CO -0.01 0.60 -0.43 0.00 0.00 0.00 0.00 179.25 179.41 1wot h ARG 59 N 0.63 0.39 -0.04 0.00 3.08 -0.39 -2.32 114.38 115.74 1wot h ARG 59 Ca 0.10 -0.20 -0.00 0.00 0.07 0.00 0.00 59.98 59.95 1wot h ARG 59 Cb 0.65 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.70 1wot h ARG 59 CO 0.05 0.75 0.02 1.25 -1.07 0.00 0.00 179.97 180.97 1wot h LEU 60 N 0.32 0.05 -0.65 3.04 6.46 0.56 0.19 115.31 125.28 1wot h LEU 60 Ca 0.03 -0.08 0.04 0.00 -0.12 0.00 0.00 57.88 57.75 1wot h LEU 60 Cb 0.89 -0.01 -0.05 0.00 -0.73 0.00 0.00 40.66 40.76 1wot h LEU 60 CO 0.07 0.11 0.38 0.50 -0.62 0.00 0.00 178.44 178.89 1wot h LYS 61 N -0.02 0.71 -0.60 1.25 3.11 -1.34 0.83 116.57 120.51 1wot h LYS 61 Ca 0.01 -0.04 -0.02 0.00 -2.81 0.00 0.00 60.65 57.79 1wot h LYS 61 Cb 0.07 -0.16 -0.03 0.00 -1.00 0.00 0.00 32.23 31.11 1wot h LYS 61 CO -0.00 0.47 0.30 1.37 -2.81 0.00 0.00 179.45 178.78 1wot h LEU 62 N 0.73 0.76 -0.35 5.20 8.10 -1.00 1.07 115.31 129.82 1wot h LEU 62 Ca 0.28 -0.07 -0.19 0.00 0.11 0.00 0.00 57.88 58.00 1wot h LEU 62 Cb 0.10 -0.19 -0.00 0.00 -0.44 0.00 0.00 40.66 40.12 1wot h LEU 62 CO -0.14 0.64 -0.73 0.00 -4.11 0.00 0.00 178.44 174.10 1wot h ALA 63 N 1.49 0.53 -0.18 0.17 0.00 0.11 -1.02 119.26 120.35 1wot h ALA 63 Ca 0.21 -0.60 -0.11 0.00 0.00 0.00 0.00 54.91 54.41 1wot h ALA 63 Cb 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1wot h ALA 63 CO -0.03 0.74 -0.32 -0.07 0.00 0.00 0.00 179.25 179.57 1wot h LEU 64 N 0.36 0.59 -1.58 0.00 3.38 0.16 -1.57 115.31 116.64 1wot h LEU 64 Ca -0.03 -0.54 -0.05 0.00 0.09 0.00 0.00 57.88 57.35 1wot h LEU 64 Cb 1.32 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 1wot h LEU 64 CO 0.13 1.02 -0.22 -0.33 0.09 0.00 0.00 178.44 179.12 1wot h GLU 65 N 0.19 0.00 -0.02 1.13 5.08 0.12 0.27 114.58 121.34 1wot h GLU 65 Ca 0.01 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1wot h GLU 65 Cb 0.90 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.16 1wot h GLU 65 CO 0.07 0.22 -0.08 0.78 -1.00 0.00 0.00 179.01 179.00 1wot h GLY 66 N 0.81 0.10 0.93 -3.84 0.00 -1.01 1.92 103.07 101.98 1wot h GLY 66 Ca -0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 1wot h GLY 66 CO 0.03 0.12 0.13 1.41 0.00 0.00 0.00 176.54 178.24 1wot h LEU 67 N -0.51 0.46 0.00 3.11 4.07 -1.08 -2.10 115.31 119.26 1wot h LEU 67 Ca -0.00 -0.17 0.00 0.00 0.08 0.00 0.00 57.88 57.79 1wot h LEU 67 Cb 0.73 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.35 1wot h LEU 67 CO 0.02 0.50 -0.17 -0.07 -1.08 0.00 0.00 178.44 177.64 1wot h LEU 68 N 0.39 0.00 1.07 1.67 3.38 -1.01 -3.47 115.31 117.35 1wot h LEU 68 Ca 0.11 -0.06 -0.19 0.00 0.09 0.00 0.00 57.88 57.83 1wot h LEU 68 Cb 0.18 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.86 1wot h LEU 68 CO -0.01 0.03 -0.18 0.61 0.09 0.00 0.00 178.44 178.98 1wot n GLY 69 N 1.31 0.83 3.14 0.83 0.00 0.65 -4.87 105.19 107.07 1wot n GLY 69 Ca 0.05 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.83 0.60 0.06 1.61 -7.23 -0.92 -4.84 120.40 107.85 1wot s VAL 70 Ca 0.00 -1.74 -0.36 0.00 -1.81 0.00 0.00 61.98 58.07 1wot s VAL 70 Cb 0.00 -1.44 -0.15 0.00 0.56 0.00 0.00 36.38 35.35 1wot s VAL 70 CO 0.00 -0.79 1.49 0.54 -0.31 0.00 0.00 175.10 176.03 1wot n ARG 71 N 0.28 1.53 -4.31 4.82 3.00 -1.26 -4.50 116.66 116.22 1wot n ARG 71 Ca -0.15 0.55 -0.18 0.00 -0.01 0.00 0.00 57.85 58.07 1wot n ARG 71 Cb 0.60 -2.25 -0.15 0.00 0.00 0.00 0.00 32.46 30.66 1wot n ARG 71 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1wot s VAL 72 N 1.16 0.63 -0.26 1.55 1.01 -1.26 -4.12 120.40 119.10 1wot s VAL 72 Ca 0.85 -0.33 0.03 0.00 0.00 0.00 0.00 61.98 62.52 1wot s VAL 72 Cb -0.86 -0.54 0.06 0.00 0.00 0.00 0.00 36.38 35.04 1wot s VAL 72 CO 0.46 0.18 -0.10 -0.62 0.00 0.00 0.00 175.10 175.02 1wot s ASP 73 N -0.14 4.39 0.09 3.32 2.15 0.19 -4.91 116.67 121.76 1wot s ASP 73 Ca 0.02 -1.38 -0.11 0.00 0.43 0.00 0.00 52.55 51.52 1wot s ASP 73 Cb -0.04 -1.52 -0.06 0.00 -0.30 0.00 0.00 42.92 41.01 1wot s ASP 73 CO -0.00 -0.19 0.43 -0.63 -0.17 0.00 0.00 175.17 174.60 1wot s ILE 74 N 1.13 5.05 0.02 4.11 1.01 -1.26 -0.51 121.20 130.75 1wot s ILE 74 Ca -0.09 0.52 0.06 0.00 0.00 0.00 0.00 60.65 61.15 1wot s ILE 74 Cb -0.20 -3.66 -0.02 0.00 0.01 0.00 0.00 42.46 38.59 1wot s ILE 74 CO -0.05 0.29 -0.19 -0.69 0.00 0.00 0.00 174.94 174.30 1wot s VAL 75 N -1.40 1.50 -0.24 2.92 1.01 0.26 -4.89 120.40 119.58 1wot s VAL 75 Ca 0.34 -1.02 -0.06 0.00 0.00 0.00 0.00 61.98 61.24 1wot s VAL 75 Cb -0.14 -1.29 -0.02 0.00 0.00 0.00 0.00 36.38 34.92 1wot s VAL 75 CO 0.18 0.25 0.04 -0.94 0.00 0.00 0.00 175.10 174.63 1wot s SER 76 N -0.90 4.93 0.45 3.32 1.04 -1.25 -0.56 113.70 120.72 1wot s SER 76 Ca 0.06 -0.24 0.31 0.00 0.48 0.00 0.00 55.95 56.56 1wot s SER 76 Cb -0.08 -1.87 1.43 0.00 0.10 0.00 0.00 66.02 65.60 1wot s SER 76 CO 0.01 -0.01 1.64 -0.33 0.98 0.00 0.00 173.24 175.52 1wot h GLU 77 N 8.08 0.10 -0.81 4.02 5.08 -1.80 1.46 114.58 130.71 1wot h GLU 77 Ca -0.39 -0.01 0.07 0.00 -1.00 0.00 0.00 59.36 58.03 1wot h GLU 77 Cb 1.17 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 30.34 1wot h GLU 77 CO 0.59 0.06 0.49 -0.09 -1.00 0.00 0.00 179.01 179.06 1wot h ARG 78 N 0.10 0.85 -0.05 2.33 2.43 -1.93 -1.99 114.38 116.12 1wot h ARG 78 Ca 0.80 -0.05 -0.22 0.00 -0.81 0.00 0.00 59.98 59.70 1wot h ARG 78 Cb 2.57 -0.19 0.01 0.00 -0.42 0.00 0.00 29.97 31.93 1wot h ARG 78 CO -0.36 0.56 -0.88 0.78 -1.51 0.00 0.00 179.97 178.56 1wot h GLY 79 N 0.88 0.60 -3.92 2.80 0.00 0.16 -3.45 103.07 100.14 1wot h GLY 79 Ca 0.36 -0.96 -0.54 0.00 0.00 0.00 0.00 47.33 46.18 1wot h GLY 79 CO -0.18 0.85 0.76 1.04 0.00 0.00 0.00 176.54 179.01 1wot n LEU 80 N -3.83 4.79 -4.76 3.11 4.77 -0.52 -4.98 117.00 115.59 1wot n LEU 80 Ca -0.07 1.22 -0.29 0.00 -0.03 0.00 0.00 56.01 56.84 1wot n LEU 80 Cb 0.80 -1.62 0.15 0.00 -2.33 0.00 0.00 43.42 40.42 1wot n LEU 80 CO 0.52 0.12 0.70 0.00 -1.33 0.00 0.00 177.39 177.40 1wot s ALA 81 N -1.12 1.53 0.04 -1.18 0.00 -1.26 -4.81 121.76 114.94 1wot s ALA 81 Ca 0.54 -0.53 -0.18 0.00 0.00 0.00 0.00 51.96 51.79 1wot s ALA 81 Cb -0.48 -3.04 -0.21 0.00 0.00 0.00 0.00 23.12 19.39 1wot s ALA 81 CO 0.63 -2.49 1.17 -1.00 0.00 0.00 0.00 175.76 174.07 1wot h PRO 82 N -1.65 0.52 0.00 0.00 0.13 -1.94 0.22 132.00 129.29 1wot h PRO 82 Ca -0.51 -0.51 -0.09 0.00 -0.87 0.00 0.00 66.00 64.01 1wot h PRO 82 Cb 1.33 0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.58 1wot h PRO 82 CO 0.59 1.14 -0.44 0.07 -0.23 0.00 0.00 178.00 179.14 1wot h ARG 83 N 0.10 0.00 0.13 0.86 -0.00 -2.01 -3.15 114.38 110.30 1wot h ARG 83 Ca -0.07 0.00 -0.30 0.00 -0.00 0.00 0.00 59.98 59.61 1wot h ARG 83 Cb 1.35 0.00 -0.00 0.00 -0.00 0.00 0.00 29.97 31.32 1wot h ARG 83 CO 0.13 0.44 -1.45 -0.07 -0.00 0.00 0.00 179.97 179.02 1wot h LEU 84 N 0.00 0.43 -0.34 0.08 4.07 -1.94 -3.28 115.31 114.34 1wot h LEU 84 Ca -0.00 -0.54 0.07 0.00 0.08 0.00 0.00 57.88 57.48 1wot h LEU 84 Cb 1.17 -0.14 -0.06 0.00 1.08 0.00 0.00 40.66 42.70 1wot h LEU 84 CO 0.06 1.44 -0.08 -0.09 -1.08 0.00 0.00 178.44 178.69 1wot h ARG 85 N 0.08 0.00 -0.91 1.13 2.43 -0.52 0.95 114.38 117.54 1wot h ARG 85 Ca -0.21 -0.00 0.09 0.00 -0.81 0.00 0.00 59.98 59.04 1wot h ARG 85 Cb 2.01 -0.00 -0.07 0.00 -0.42 0.00 0.00 29.97 31.49 1wot h ARG 85 CO 0.18 0.00 0.56 0.93 -1.51 0.00 0.00 179.97 180.13 1wot h GLU 86 N 0.00 0.92 -0.18 0.20 4.39 -1.66 0.51 114.58 118.76 1wot h GLU 86 Ca 0.16 -0.06 -0.17 0.00 0.34 0.00 0.00 59.36 59.63 1wot h GLU 86 Cb 0.25 -0.21 -0.00 0.00 -0.10 0.00 0.00 28.75 28.68 1wot h GLU 86 CO -0.35 0.61 -0.60 0.37 -1.16 0.00 0.00 179.01 177.89 1wot h GLN 87 N 0.95 0.61 -0.05 2.33 4.15 -1.18 -1.73 115.11 120.20 1wot h GLN 87 Ca 0.42 -0.41 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 1wot h GLN 87 Cb 0.31 0.06 -0.00 0.00 0.21 0.00 0.00 27.48 28.06 1wot h GLN 87 CO -0.22 1.03 0.01 0.28 -1.93 0.00 0.00 178.83 177.99 1wot h VAL 88 N 0.46 1.20 -0.89 2.39 2.07 0.23 -2.78 116.25 118.92 1wot h VAL 88 Ca -0.00 -0.61 0.04 0.00 0.82 0.00 0.00 66.70 66.96 1wot h VAL 88 Cb 1.16 1.52 -0.06 0.00 -1.52 0.00 0.00 31.29 32.40 1wot h VAL 88 CO 0.11 0.17 0.57 -0.07 0.02 0.00 0.00 177.57 178.37 1wot h LEU 89 N -0.16 0.94 -2.01 2.57 3.38 -0.03 1.63 115.31 121.63 1wot h LEU 89 Ca 0.01 0.00 0.13 0.00 0.09 0.00 0.00 57.88 58.11 1wot h LEU 89 Cb 0.26 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 1wot h LEU 89 CO 0.00 0.63 0.41 0.03 0.09 0.00 0.00 178.44 179.60 1wot h ARG 90 N 1.09 0.00 0.00 1.13 3.08 -1.04 -1.68 114.38 116.96 1wot h ARG 90 Ca 0.37 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 60.08 1wot h ARG 90 Cb 0.06 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.05 1wot h ARG 90 CO -0.14 0.00 -2.27 0.39 -1.07 0.00 0.00 179.97 176.89 1wot n GLU 91 N -3.89 0.73 -1.71 0.04 -0.58 0.25 -4.96 120.64 110.51 1wot n GLU 91 Ca 0.08 0.09 -0.43 0.00 -0.42 0.00 0.00 57.16 56.48 1wot n GLU 91 Cb 0.60 -1.45 -0.02 0.00 -0.57 0.00 0.00 31.44 30.00 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 -3.01 1.84 -3.17 0.62 0.00 0.53 -4.51 120.51 112.81 1wot n ALA 92 Ca -0.37 0.39 -0.26 0.00 0.00 0.00 0.00 53.44 53.20 1wot n ALA 92 Cb 0.97 -2.37 -0.16 0.00 0.00 0.00 0.00 19.45 17.89 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 -0.14 1.35 -0.04 0.00 -4.36 -0.16 -4.83 121.20 113.02 1wot s ILE 93 Ca 0.65 -0.64 -0.30 0.00 -0.26 0.00 0.00 60.65 60.10 1wot s ILE 93 Cb -0.57 -1.19 -0.04 0.00 1.25 0.00 0.00 42.46 41.92 1wot s ILE 93 CO 0.50 0.40 1.22 -2.16 0.24 0.00 0.00 174.94 175.14 1wot s PRO 94 N 0.33 4.36 0.00 0.37 0.04 -1.26 -2.44 135.00 136.39 1wot s PRO 94 Ca -0.10 1.71 0.28 0.00 0.04 0.00 0.00 61.00 62.93 1wot s PRO 94 Cb -0.14 -3.54 1.15 0.00 0.04 0.00 0.00 34.50 32.02 1wot s PRO 94 CO 0.03 -0.43 1.80 -0.11 0.04 0.00 0.00 177.00 178.33