#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 4.18 -0.29 1.61 1.04 -1.26 -4.73 113.70 114.25 1wot s SER -1 Ca 0.00 -0.97 -0.18 0.00 0.48 0.00 0.00 55.95 55.28 1wot s SER -1 Cb 0.00 -2.58 0.15 0.00 0.10 0.00 0.00 66.02 63.69 1wot s SER -1 CO 0.00 -3.88 1.05 -2.28 0.98 0.00 0.00 173.24 169.11 1wot s HIS 0 N 14.05 -0.46 0.00 5.02 5.65 -1.26 -5.14 115.29 133.16 1wot s HIS 0 Ca 0.78 0.95 0.00 0.00 0.25 0.00 0.00 55.06 57.04 1wot s HIS 0 Cb -0.05 0.31 0.00 0.00 -1.18 0.00 0.00 32.58 31.66 1wot s HIS 0 CO 0.13 -0.22 0.00 -0.12 -0.65 0.00 0.00 174.74 173.87 1wot n MET 1 N 3.24 0.00 -4.12 2.88 0.00 -1.26 -4.99 117.12 112.88 1wot n MET 1 Ca -0.17 0.00 -0.22 0.00 0.00 0.00 0.00 57.70 57.31 1wot n MET 1 Cb 0.57 0.00 -0.05 0.00 0.00 0.00 0.00 33.22 33.74 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 5.17 0.19 6.12 1.11 -1.26 -4.97 116.67 123.03 1wot s ASP 2 Ca 0.00 -0.43 -0.12 0.00 0.18 0.00 0.00 52.55 52.18 1wot s ASP 2 Cb 0.00 -1.14 0.19 0.00 1.07 0.00 0.00 42.92 43.04 1wot s ASP 2 CO 0.00 -0.10 1.75 -0.07 1.18 0.00 0.00 175.17 177.94 1wot h LEU 3 N 1.56 0.23 -0.70 1.23 -0.00 -1.99 0.50 115.31 116.14 1wot h LEU 3 Ca -0.46 0.06 0.04 0.00 -0.00 0.00 0.00 57.88 57.51 1wot h LEU 3 Cb 1.24 0.03 -0.05 0.00 -0.00 0.00 0.00 40.66 41.89 1wot h LEU 3 CO 0.60 0.15 0.43 -0.33 -0.00 0.00 0.00 178.44 179.30 1wot h GLU 4 N 0.39 0.81 -0.11 1.13 5.08 -2.01 -1.17 114.58 118.71 1wot h GLU 4 Ca 0.25 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.47 1wot h GLU 4 Cb 0.27 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1wot h GLU 4 CO -0.25 0.54 -0.38 1.15 -1.00 0.00 0.00 179.01 179.07 1wot h THR 5 N 0.83 1.30 -0.30 1.13 2.02 -1.58 -2.92 112.91 113.39 1wot h THR 5 Ca 0.29 -1.45 0.05 0.00 0.77 0.00 0.00 66.41 66.07 1wot h THR 5 Cb 0.06 1.64 -0.05 0.00 -1.74 0.00 0.00 68.15 68.06 1wot h THR 5 CO -0.12 0.43 0.01 -0.07 0.37 0.00 0.00 175.52 176.14 1wot h LEU 6 N 0.20 -0.09 -1.83 2.58 -0.00 0.12 0.70 115.31 117.00 1wot h LEU 6 Ca 0.02 0.06 -0.02 0.00 -0.00 0.00 0.00 57.88 57.94 1wot h LEU 6 Cb 0.77 0.11 -0.00 0.00 -0.00 0.00 0.00 40.66 41.54 1wot h LEU 6 CO 0.06 -0.01 -0.12 0.03 -0.00 0.00 0.00 178.44 178.40 1wot h ARG 7 N 0.10 0.00 0.45 1.13 3.08 -1.28 0.59 114.38 118.44 1wot h ARG 7 Ca 0.14 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.17 1wot h ARG 7 Cb 0.18 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.23 1wot h ARG 7 CO -0.23 0.12 -0.24 0.00 -1.07 0.00 0.00 179.97 178.54 1wot h ALA 8 N 1.88 -0.64 -0.00 0.04 0.00 -0.70 -0.93 119.26 118.91 1wot h ALA 8 Ca -0.00 -0.13 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 1wot h ALA 8 Cb 0.22 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1wot h ALA 8 CO 0.02 -0.87 -0.80 0.07 0.00 0.00 0.00 179.25 177.67 1wot h ARG 9 N -0.65 0.02 -0.45 0.00 -0.00 -1.01 -3.09 114.38 109.20 1wot h ARG 9 Ca -0.05 -0.02 0.06 0.00 -0.00 0.00 0.00 59.98 59.96 1wot h ARG 9 Cb 0.51 0.01 -0.02 0.00 -0.00 0.00 0.00 29.97 30.47 1wot h ARG 9 CO 0.07 0.80 0.30 -0.09 -0.00 0.00 0.00 179.97 181.06 1wot h ARG 10 N 0.01 0.37 -0.09 0.08 9.65 0.44 2.08 114.38 126.92 1wot h ARG 10 Ca -0.01 -0.02 -0.04 0.00 -1.10 0.00 0.00 59.98 58.81 1wot h ARG 10 Cb 1.40 -0.08 -0.00 0.00 -1.39 0.00 0.00 29.97 29.90 1wot h ARG 10 CO 0.11 0.24 -0.10 0.93 2.80 0.00 0.00 179.97 183.95 1wot h GLU 11 N 0.38 0.22 -0.18 0.20 4.39 -1.09 0.02 114.58 118.51 1wot h GLU 11 Ca 0.19 -0.12 -0.19 0.00 0.34 0.00 0.00 59.36 59.59 1wot h GLU 11 Cb 0.29 0.01 0.01 0.00 -0.10 0.00 0.00 28.75 28.95 1wot h GLU 11 CO -0.05 0.66 -0.62 0.00 -1.16 0.00 0.00 179.01 177.84 1wot h ALA 12 N 0.55 0.32 -0.64 3.43 0.00 -1.37 -2.72 119.26 118.84 1wot h ALA 12 Ca 0.01 -0.54 0.03 0.00 0.00 0.00 0.00 54.91 54.41 1wot h ALA 12 Cb 0.63 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 1wot h ALA 12 CO 0.02 0.59 0.39 0.28 0.00 0.00 0.00 179.25 180.54 1wot h VAL 13 N 0.46 1.07 -0.73 0.00 2.07 0.33 0.14 116.25 119.60 1wot h VAL 13 Ca -0.03 -0.26 0.04 0.00 0.82 0.00 0.00 66.70 67.27 1wot h VAL 13 Cb 1.25 0.23 -0.05 0.00 -1.52 0.00 0.00 31.29 31.20 1wot h VAL 13 CO 0.13 0.14 0.45 -0.07 0.02 0.00 0.00 177.57 178.24 1wot h LEU 14 N 0.77 0.71 -0.88 2.57 3.38 -0.93 2.51 115.31 123.44 1wot h LEU 14 Ca 0.26 0.01 -0.07 0.00 0.09 0.00 0.00 57.88 58.17 1wot h LEU 14 Cb 0.03 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 1wot h LEU 14 CO -0.11 0.48 0.06 -1.28 0.09 0.00 0.00 178.44 177.68 1wot h SER 15 N 0.85 0.85 0.05 -0.43 0.87 -0.93 0.79 113.55 115.59 1wot h SER 15 Ca 0.31 -0.19 -0.27 0.00 -1.23 0.00 0.00 61.79 60.41 1wot h SER 15 Cb 0.09 -0.22 0.02 0.00 -0.44 0.00 0.00 62.40 61.85 1wot h SER 15 CO -0.14 0.87 -1.07 0.25 -0.53 0.00 0.00 176.83 176.22 1wot h LEU 16 N 0.84 0.85 -0.88 2.23 6.46 0.55 -2.85 115.31 122.50 1wot h LEU 16 Ca 0.17 -0.78 0.04 0.00 -0.12 0.00 0.00 57.88 57.19 1wot h LEU 16 Cb 0.41 -0.26 -0.05 0.00 -0.73 0.00 0.00 40.66 40.02 1wot h LEU 16 CO 0.01 1.53 0.57 0.00 -0.62 0.00 0.00 178.44 179.93 1wot h ALA 18 N 1.37 1.56 -0.12 0.00 0.00 0.08 1.48 119.26 123.64 1wot h ALA 18 Ca 0.36 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 55.01 1wot h ALA 18 Cb 0.04 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1wot h ALA 18 CO -0.13 0.33 -0.50 0.00 0.00 0.00 0.00 179.25 178.95 1wot h ARG 19 N 0.45 0.32 0.00 0.00 -0.00 -0.61 -2.33 114.38 112.21 1wot h ARG 19 Ca 0.11 -0.18 0.00 0.00 -0.50 0.00 0.00 59.98 59.40 1wot h ARG 19 Cb 0.17 0.01 0.00 0.00 0.00 0.00 0.00 29.97 30.15 1wot h ARG 19 CO -0.00 0.75 -0.02 0.72 0.00 0.00 0.00 179.97 181.42 1wot n HIS 20 N -3.96 0.35 0.00 3.04 8.25 -0.14 -4.88 115.22 117.88 1wot n HIS 20 Ca -0.02 0.10 0.00 0.00 -0.26 0.00 0.00 57.72 57.54 1wot n HIS 20 Cb 0.55 -0.66 0.00 0.00 1.12 0.00 0.00 29.99 31.00 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 1.43 1.34 3.57 -1.41 0.00 -0.19 -4.87 105.19 105.07 1wot n GLY 21 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.09 2.53 -0.25 4.61 0.00 0.49 -2.49 121.76 124.56 1wot s ALA 22 Ca 0.00 -0.35 -0.01 0.00 0.00 0.00 0.00 51.96 51.60 1wot s ALA 22 Cb 0.00 -4.16 -0.15 0.00 0.00 0.00 0.00 23.12 18.80 1wot s ALA 22 CO 0.00 -3.28 -0.25 1.33 0.00 0.00 0.00 175.76 173.56 1wot n VAL 23 N 7.21 1.44 -1.65 0.00 0.24 -0.69 -1.67 118.33 123.21 1wot n VAL 23 Ca 0.20 -0.52 -0.40 0.00 -2.04 0.00 0.00 64.34 61.58 1wot n VAL 23 Cb 0.50 -1.48 -0.02 0.00 -1.47 0.00 0.00 33.84 31.37 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 -3.42 3.83 -2.71 7.34 5.12 -1.26 -4.91 116.66 120.65 1wot n ARG 24 Ca -0.46 -2.73 -0.43 0.00 -1.93 0.00 0.00 57.85 52.30 1wot n ARG 24 Cb 0.95 -2.83 -0.03 0.00 -1.16 0.00 0.00 32.46 29.39 1wot n ARG 24 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1wot s VAL 25 N 1.22 4.42 0.05 1.55 1.01 -1.26 -3.64 120.40 123.75 1wot s VAL 25 Ca 0.60 1.20 -0.16 0.00 0.00 0.00 0.00 61.98 63.62 1wot s VAL 25 Cb 0.17 -4.46 0.03 0.00 0.00 0.00 0.00 36.38 32.12 1wot s VAL 25 CO -0.07 -0.75 0.35 0.00 0.00 0.00 0.00 175.10 174.63 1wot s ARG 26 N 3.89 0.88 -0.23 2.72 1.70 -1.08 -3.15 118.95 123.69 1wot s ARG 26 Ca 0.42 -0.48 -0.07 0.00 -0.47 0.00 0.00 55.73 55.13 1wot s ARG 26 Cb -0.10 0.39 -0.03 0.00 -0.57 0.00 0.00 34.95 34.63 1wot s ARG 26 CO 0.24 -0.30 0.07 0.08 -1.08 0.00 0.00 175.30 174.32 1wot s VAL 27 N -2.69 4.48 -0.01 4.99 1.01 0.41 -1.64 120.40 126.96 1wot s VAL 27 Ca -0.04 -0.12 0.07 0.00 0.00 0.00 0.00 61.98 61.89 1wot s VAL 27 Cb -0.00 -3.08 -0.02 0.00 0.00 0.00 0.00 36.38 33.28 1wot s VAL 27 CO -0.04 0.37 -0.24 0.72 0.00 0.00 0.00 175.10 175.91 1wot s PHE 28 N 1.28 2.12 0.00 5.22 -0.12 -1.19 0.92 117.98 126.21 1wot s PHE 28 Ca 0.05 -0.40 0.00 0.00 -0.05 0.00 0.00 56.93 56.53 1wot s PHE 28 Cb -0.15 -1.35 0.00 0.00 -0.63 0.00 0.00 43.02 40.89 1wot s PHE 28 CO 0.04 -0.02 0.00 0.41 -0.05 0.00 0.00 175.22 175.59 1wot n GLY 29 N 2.44 -0.01 0.15 1.99 0.00 -1.26 -4.47 105.19 104.01 1wot n GLY 29 Ca -0.16 -1.97 -0.03 0.00 0.00 0.00 0.00 46.02 43.86 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 0.11 -0.49 1.61 0.87 -1.96 -3.08 113.55 110.61 1wot h SER 30 Ca 0.00 -0.07 0.02 0.00 -1.23 0.00 0.00 61.79 60.51 1wot h SER 30 Cb 0.00 -0.03 -0.03 0.00 -0.44 0.00 0.00 62.40 61.90 1wot h SER 30 CO 0.00 0.72 0.29 -0.37 -0.53 0.00 0.00 176.83 176.94 1wot h VAL 31 N 0.07 1.05 -0.65 2.23 -1.51 -1.46 0.82 116.25 116.80 1wot h VAL 31 Ca -0.01 -0.20 0.12 0.00 -1.23 0.00 0.00 66.70 65.38 1wot h VAL 31 Cb 1.14 0.42 -0.04 0.00 -2.13 0.00 0.00 31.29 30.68 1wot h VAL 31 CO 0.09 0.11 0.44 0.00 -1.23 0.00 0.00 177.57 176.97 1wot h ALA 32 N 1.22 2.09 0.00 5.19 0.00 -1.73 0.60 119.26 126.62 1wot h ALA 32 Ca 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1wot h ALA 32 Cb 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1wot h ALA 32 CO -0.09 -0.25 -0.24 0.00 0.00 0.00 0.00 179.25 178.68 1wot h ARG 33 N 0.38 0.00 0.00 0.00 3.08 -1.07 -3.47 114.38 113.30 1wot h ARG 33 Ca 0.31 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.36 1wot h ARG 33 Cb 0.69 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.74 1wot h ARG 33 CO -0.09 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.22 1wot n GLY 34 N 1.23 1.99 3.11 0.04 0.00 0.21 -5.10 105.19 106.66 1wot n GLY 34 Ca 0.04 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.77 1wot n GLY 34 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1wot s GLU 35 N -0.92 2.45 -0.33 1.61 2.56 0.26 -4.94 118.70 119.38 1wot s GLU 35 Ca 0.00 -0.66 -0.08 0.00 0.00 0.00 0.00 54.97 54.23 1wot s GLU 35 Cb 0.00 -1.97 0.20 0.00 2.00 0.00 0.00 34.13 34.35 1wot s GLU 35 CO 0.00 0.03 1.06 0.00 -0.56 0.00 0.00 175.26 175.79 1wot s ALA 36 N 0.71 -4.40 1.15 6.30 0.00 -1.26 -1.38 121.76 122.88 1wot s ALA 36 Ca -0.12 1.00 -0.14 0.00 0.00 0.00 0.00 51.96 52.70 1wot s ALA 36 Cb -0.16 -3.00 0.23 0.00 0.00 0.00 0.00 23.12 20.19 1wot s ALA 36 CO 0.03 -2.50 0.70 2.89 0.00 0.00 0.00 175.76 176.88 1wot n ARG 37 N 3.31 -2.14 0.00 0.00 0.00 -1.26 -4.75 116.66 111.82 1wot n ARG 37 Ca 0.08 -0.60 0.05 0.00 -0.00 0.00 0.00 57.85 57.39 1wot n ARG 37 Cb 0.64 -2.03 0.25 0.00 -0.00 0.00 0.00 32.46 31.32 1wot n ARG 37 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.63 176.78 1wot n GLU 38 N -4.03 0.04 0.00 2.89 0.28 -1.26 -0.58 120.64 117.98 1wot n GLU 38 Ca 0.03 0.28 0.11 0.00 -0.16 0.00 0.00 57.16 57.42 1wot n GLU 38 Cb 0.56 -1.50 0.05 0.00 1.43 0.00 0.00 31.44 31.98 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 1wot n ASP 39 N -1.45 2.53 -4.88 -1.84 -0.08 -1.26 -4.95 116.55 104.61 1wot n ASP 39 Ca 0.03 -1.76 -0.24 0.00 -1.51 0.00 0.00 54.79 51.31 1wot n ASP 39 Cb 0.12 0.21 -0.02 0.00 2.34 0.00 0.00 41.12 43.78 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 -2.16 4.73 0.49 1.67 0.01 0.26 -5.15 113.70 113.55 1wot s SER 40 Ca 0.23 -1.08 0.02 0.00 1.31 0.00 0.00 55.95 56.43 1wot s SER 40 Cb 0.19 0.05 -0.02 0.00 0.21 0.00 0.00 66.02 66.45 1wot s SER 40 CO 0.41 -0.93 0.02 -1.81 0.41 0.00 0.00 173.24 171.34 1wot s ASP 41 N -4.21 3.92 -0.31 2.44 1.11 -1.26 -4.79 116.67 113.57 1wot s ASP 41 Ca 0.40 -1.65 -0.11 0.00 0.18 0.00 0.00 52.55 51.37 1wot s ASP 41 Cb -0.02 0.49 -0.02 0.00 1.07 0.00 0.00 42.92 44.44 1wot s ASP 41 CO 0.24 -0.85 0.19 -0.22 1.18 0.00 0.00 175.17 175.71 1wot s LEU 42 N -3.83 4.22 -0.33 1.23 1.98 -1.26 -4.89 118.68 115.80 1wot s LEU 42 Ca 0.09 -0.36 -0.17 0.00 -2.89 0.00 0.00 54.13 50.80 1wot s LEU 42 Cb 0.02 -2.08 -0.01 0.00 0.66 0.00 0.00 46.19 44.78 1wot s LEU 42 CO 0.05 -0.17 0.45 -1.81 -1.89 0.00 0.00 176.35 172.97 1wot s ASP 43 N 1.69 6.28 -0.08 3.68 1.11 -1.26 -0.83 116.67 127.26 1wot s ASP 43 Ca 0.06 0.02 0.01 0.00 0.18 0.00 0.00 52.55 52.81 1wot s ASP 43 Cb -0.17 -2.24 0.02 0.00 1.07 0.00 0.00 42.92 41.60 1wot s ASP 43 CO 0.09 -0.37 -0.08 -0.22 1.18 0.00 0.00 175.17 175.77 1wot s LEU 44 N 2.22 1.32 -0.37 1.23 2.96 -0.51 -3.14 118.68 122.40 1wot s LEU 44 Ca 0.16 -0.24 -0.14 0.00 -0.22 0.00 0.00 54.13 53.69 1wot s LEU 44 Cb -0.16 -0.71 -0.00 0.00 0.50 0.00 0.00 46.19 45.82 1wot s LEU 44 CO 0.12 -0.06 0.28 -0.22 -1.32 0.00 0.00 176.35 175.15 1wot s LEU 45 N 1.20 4.76 0.21 -0.68 2.96 -0.65 0.16 118.68 126.64 1wot s LEU 45 Ca -0.05 -0.60 0.09 0.00 -0.22 0.00 0.00 54.13 53.35 1wot s LEU 45 Cb -0.14 -2.17 -0.05 0.00 0.50 0.00 0.00 46.19 44.33 1wot s LEU 45 CO -0.02 -0.34 -0.18 0.68 -1.32 0.00 0.00 176.35 175.17 1wot s VAL 46 N 1.75 2.01 -0.11 1.68 -7.23 0.64 -2.63 120.40 116.51 1wot s VAL 46 Ca 0.06 -2.17 0.00 0.00 -1.81 0.00 0.00 61.98 58.07 1wot s VAL 46 Cb -0.18 -2.06 0.02 0.00 0.56 0.00 0.00 36.38 34.72 1wot s VAL 46 CO 0.11 -0.42 -0.09 0.00 -0.31 0.00 0.00 175.10 174.38 1wot s ALA 47 N -2.48 1.42 -0.25 1.32 0.00 -1.25 -2.46 121.76 118.06 1wot s ALA 47 Ca 0.22 -0.60 -0.18 0.00 0.00 0.00 0.00 51.96 51.41 1wot s ALA 47 Cb -0.04 -0.90 -0.03 0.00 0.00 0.00 0.00 23.12 22.15 1wot s ALA 47 CO 0.09 -0.34 0.50 -0.06 0.00 0.00 0.00 175.76 175.95 1wot s PHE 48 N 1.54 3.28 0.00 0.00 0.08 -1.25 -1.70 117.98 119.92 1wot s PHE 48 Ca 0.03 0.63 0.00 0.00 0.12 0.00 0.00 56.93 57.70 1wot s PHE 48 Cb -0.13 -2.70 0.00 0.00 -0.57 0.00 0.00 43.02 39.62 1wot s PHE 48 CO -0.07 -0.25 0.00 -0.85 -0.10 0.00 0.00 175.22 173.95 1wot n GLU 49 N 5.42 0.29 0.00 0.44 0.28 -1.04 -4.84 120.64 121.19 1wot n GLU 49 Ca -0.05 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.95 1wot n GLU 49 Cb 0.50 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.37 1wot n GLU 49 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1wot n GLU 50 N -0.78 0.00 -3.43 3.44 2.13 -1.26 -3.50 120.64 117.24 1wot n GLU 50 Ca 0.00 0.00 -0.35 0.00 0.66 0.00 0.00 57.16 57.47 1wot n GLU 50 Cb 0.00 0.00 -0.05 0.00 0.27 0.00 0.00 31.44 31.66 1wot n GLU 50 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1wot n GLY 51 N 0.00 4.55 3.81 8.31 0.00 -1.26 -5.06 105.19 115.55 1wot n GLY 51 Ca 0.00 -2.66 -0.34 0.00 0.00 0.00 0.00 46.02 43.02 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 -2.01 4.29 0.40 1.61 1.81 -1.23 -5.07 118.95 118.75 1wot s ARG 52 Ca 0.32 1.15 0.04 0.00 -1.72 0.00 0.00 55.73 55.51 1wot s ARG 52 Cb 0.01 -2.31 -0.00 0.00 -0.45 0.00 0.00 34.95 32.20 1wot s ARG 52 CO -0.04 0.04 0.57 0.95 -0.68 0.00 0.00 175.30 176.14 1wot s THR 53 N -2.07 3.90 0.40 0.02 -4.23 -1.26 -4.99 115.64 107.41 1wot s THR 53 Ca 0.59 -0.78 0.16 0.00 -1.18 0.00 0.00 61.69 60.49 1wot s THR 53 Cb -0.11 -3.39 0.16 0.00 1.34 0.00 0.00 72.50 70.50 1wot s THR 53 CO 0.15 -0.21 1.92 0.25 -0.54 0.00 0.00 174.62 176.20 1wot h LEU 54 N 0.64 0.00 -0.64 4.79 7.12 -1.98 -2.28 115.31 122.95 1wot h LEU 54 Ca -0.45 0.00 0.05 0.00 0.13 0.00 0.00 57.88 57.61 1wot h LEU 54 Cb 1.26 0.00 -0.05 0.00 -0.53 0.00 0.00 40.66 41.34 1wot h LEU 54 CO 0.54 0.26 0.36 -0.07 -0.13 0.00 0.00 178.44 179.40 1wot h LEU 55 N 0.00 0.53 -0.54 2.25 -0.00 -1.98 0.50 115.31 116.07 1wot h LEU 55 Ca -0.00 0.03 -0.15 0.00 -0.00 0.00 0.00 57.88 57.75 1wot h LEU 55 Cb 0.49 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 41.07 1wot h LEU 55 CO 0.03 0.35 -0.46 0.44 -0.00 0.00 0.00 178.44 178.80 1wot h ASP 56 N 0.67 0.71 0.05 -0.43 3.32 -1.83 0.52 116.42 119.43 1wot h ASP 56 Ca 0.28 -0.35 -0.00 0.00 0.02 0.00 0.00 57.03 56.99 1wot h ASP 56 Cb 0.16 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.51 1wot h ASP 56 CO -0.17 1.07 -0.02 0.45 -1.72 0.00 0.00 179.24 178.84 1wot h HIS 57 N 0.52 -0.06 -0.41 4.55 3.86 -0.69 0.32 115.15 123.25 1wot h HIS 57 Ca 0.03 -0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.16 1wot h HIS 57 Cb 1.01 0.02 -0.02 0.00 1.06 0.00 0.00 27.41 29.48 1wot h HIS 57 CO 0.05 0.01 -0.06 0.00 0.86 0.00 0.00 177.93 178.79 1wot h ALA 58 N 0.82 1.13 -0.77 2.45 0.00 -0.00 -2.46 119.26 120.44 1wot h ALA 58 Ca -0.01 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 1wot h ALA 58 Cb 0.11 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 1wot h ALA 58 CO 0.01 0.55 0.28 0.00 0.00 0.00 0.00 179.25 180.09 1wot h ARG 59 N 0.64 1.17 -0.55 0.00 3.08 -0.40 -1.97 114.38 116.35 1wot h ARG 59 Ca 0.12 -0.23 0.02 0.00 0.07 0.00 0.00 59.98 59.96 1wot h ARG 59 Cb 0.48 -0.18 -0.03 0.00 0.08 0.00 0.00 29.97 30.32 1wot h ARG 59 CO 0.03 0.97 0.34 1.25 -1.07 0.00 0.00 179.97 181.48 1wot h LEU 60 N 1.13 0.55 0.06 3.04 6.46 0.08 0.31 115.31 126.93 1wot h LEU 60 Ca 0.25 0.00 0.01 0.00 -0.12 0.00 0.00 57.88 58.03 1wot h LEU 60 Cb 0.26 -0.12 -0.02 0.00 -0.73 0.00 0.00 40.66 40.05 1wot h LEU 60 CO -0.02 0.39 -0.14 0.50 -0.62 0.00 0.00 178.44 178.56 1wot h LYS 61 N 0.67 -0.25 0.00 1.25 1.63 -1.10 0.42 116.57 119.19 1wot h LYS 61 Ca 0.22 0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 60.03 1wot h LYS 61 Cb 0.01 0.06 -0.00 0.00 -0.60 0.00 0.00 32.23 31.69 1wot h LYS 61 CO -0.09 -0.17 -0.03 -0.07 -3.45 0.00 0.00 179.45 175.65 1wot h LEU 62 N -0.26 0.00 -0.24 5.20 4.07 -0.87 0.32 115.31 123.53 1wot h LEU 62 Ca 0.03 0.00 -0.15 0.00 0.08 0.00 0.00 57.88 57.84 1wot h LEU 62 Cb 0.29 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.03 1wot h LEU 62 CO -0.09 0.03 -0.43 0.00 -1.08 0.00 0.00 178.44 176.86 1wot h ALA 63 N 1.97 0.38 -0.35 1.53 0.00 0.14 -1.85 119.26 121.09 1wot h ALA 63 Ca -0.00 -0.47 -0.11 0.00 0.00 0.00 0.00 54.91 54.33 1wot h ALA 63 Cb 0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1wot h ALA 63 CO 0.00 0.51 -0.21 -0.07 0.00 0.00 0.00 179.25 179.48 1wot h LEU 64 N 0.45 0.79 -1.39 0.00 3.38 0.11 -0.74 115.31 117.91 1wot h LEU 64 Ca 0.02 -0.42 0.04 0.00 0.09 0.00 0.00 57.88 57.60 1wot h LEU 64 Cb 1.03 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.52 1wot h LEU 64 CO 0.10 1.04 0.44 -0.33 0.09 0.00 0.00 178.44 179.78 1wot h GLU 65 N 0.54 0.76 -0.00 1.13 5.08 -0.40 1.43 114.58 123.11 1wot h GLU 65 Ca 0.07 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 1wot h GLU 65 Cb 0.77 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.85 1wot h GLU 65 CO 0.06 0.50 -0.02 0.78 -1.00 0.00 0.00 179.01 179.33 1wot h GLY 66 N 0.78 0.02 0.90 -3.84 0.00 -1.09 1.68 103.07 101.53 1wot h GLY 66 Ca 0.27 -0.03 -0.04 0.00 0.00 0.00 0.00 47.33 47.53 1wot h GLY 66 CO -0.08 0.03 0.05 1.41 0.00 0.00 0.00 176.54 177.96 1wot h LEU 67 N -0.63 0.50 0.00 3.11 4.07 -0.75 -2.30 115.31 119.31 1wot h LEU 67 Ca -0.00 -0.26 0.00 0.00 0.08 0.00 0.00 57.88 57.70 1wot h LEU 67 Cb 0.68 -0.13 0.00 0.00 1.08 0.00 0.00 40.66 42.29 1wot h LEU 67 CO 0.00 0.63 -0.11 0.18 -1.08 0.00 0.00 178.44 178.06 1wot n LEU 68 N -4.62 0.66 -1.39 1.67 4.32 0.49 -4.88 117.00 113.24 1wot n LEU 68 Ca -0.02 0.49 -0.10 0.00 -0.02 0.00 0.00 56.01 56.37 1wot n LEU 68 Cb 0.21 -0.33 -0.04 0.00 -1.62 0.00 0.00 43.42 41.65 1wot n LEU 68 CO 0.38 -0.12 -0.09 0.61 -1.22 0.00 0.00 177.39 176.94 1wot n GLY 69 N 1.35 0.78 3.18 -0.72 0.00 0.57 -4.86 105.19 105.49 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 -1.87 0.06 0.06 1.61 -7.23 -0.85 -4.42 120.40 107.75 1wot s VAL 70 Ca 0.00 -0.50 -0.30 0.00 -1.81 0.00 0.00 61.98 59.37 1wot s VAL 70 Cb 0.00 -0.52 -0.16 0.00 0.56 0.00 0.00 36.38 36.26 1wot s VAL 70 CO 0.00 -0.27 0.74 -1.14 -0.31 0.00 0.00 175.10 174.12 1wot n ARG 71 N 1.52 0.00 -4.33 4.82 3.00 -1.26 -4.41 116.66 116.00 1wot n ARG 71 Ca -0.21 0.00 -0.19 0.00 -0.00 0.00 0.00 57.85 57.45 1wot n ARG 71 Cb 0.56 -1.12 -0.15 0.00 0.00 0.00 0.00 32.46 31.75 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 -0.29 0.67 -0.24 5.15 1.01 -1.26 -4.40 120.40 121.05 1wot s VAL 72 Ca 0.69 -0.35 0.02 0.00 0.00 0.00 0.00 61.98 62.35 1wot s VAL 72 Cb -0.97 -0.58 0.05 0.00 0.00 0.00 0.00 36.38 34.88 1wot s VAL 72 CO 0.48 0.20 -0.11 -0.62 0.00 0.00 0.00 175.10 175.05 1wot s ASP 73 N -0.07 4.11 -0.06 3.32 -1.08 -0.01 -4.89 116.67 117.99 1wot s ASP 73 Ca 0.01 -1.24 -0.03 0.00 -0.52 0.00 0.00 52.55 50.77 1wot s ASP 73 Cb -0.05 -1.44 -0.04 0.00 -1.46 0.00 0.00 42.92 39.94 1wot s ASP 73 CO -0.00 -0.18 0.10 -0.63 0.52 0.00 0.00 175.17 174.98 1wot s ILE 74 N 1.20 5.04 0.03 4.11 1.01 -1.26 -1.42 121.20 129.92 1wot s ILE 74 Ca -0.06 -0.13 0.04 0.00 0.00 0.00 0.00 60.65 60.50 1wot s ILE 74 Cb -0.19 -3.24 -0.02 0.00 0.01 0.00 0.00 42.46 39.02 1wot s ILE 74 CO -0.06 0.48 -0.12 -0.69 0.00 0.00 0.00 174.94 174.55 1wot s VAL 75 N -1.11 0.95 -0.22 2.92 1.01 0.12 -4.92 120.40 119.15 1wot s VAL 75 Ca 0.19 -0.92 -0.06 0.00 0.00 0.00 0.00 61.98 61.18 1wot s VAL 75 Cb -0.12 -0.87 -0.03 0.00 0.00 0.00 0.00 36.38 35.36 1wot s VAL 75 CO 0.09 -0.04 0.04 -0.94 0.00 0.00 0.00 175.10 174.25 1wot s SER 76 N -1.09 5.05 0.32 3.32 1.04 -1.26 -0.26 113.70 120.83 1wot s SER 76 Ca -0.00 -0.18 0.09 0.00 0.48 0.00 0.00 55.95 56.34 1wot s SER 76 Cb -0.08 -1.89 0.96 0.00 0.10 0.00 0.00 66.02 65.12 1wot s SER 76 CO 0.01 0.03 1.61 -0.33 0.98 0.00 0.00 173.24 175.53 1wot h GLU 77 N 7.78 0.11 -0.25 4.02 5.08 -1.86 0.81 114.58 130.26 1wot h GLU 77 Ca -0.37 -0.01 0.05 0.00 -1.00 0.00 0.00 59.36 58.03 1wot h GLU 77 Cb 1.18 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.36 1wot h GLU 77 CO 0.60 0.07 -0.04 -0.09 -1.00 0.00 0.00 179.01 178.55 1wot h ARG 78 N 0.11 0.02 0.00 2.33 2.43 -1.94 -0.93 114.38 116.41 1wot h ARG 78 Ca 0.68 -0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.77 1wot h ARG 78 Cb 1.55 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 31.08 1wot h ARG 78 CO -0.76 0.02 -0.35 0.78 -1.51 0.00 0.00 179.97 178.14 1wot h GLY 79 N 0.02 0.00 -0.79 2.80 0.00 0.01 -3.44 103.07 101.67 1wot h GLY 79 Ca 0.12 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.14 1wot h GLY 79 CO -0.24 0.00 -0.15 1.04 0.00 0.00 0.00 176.54 177.19 1wot n LEU 80 N -3.84 0.00 -4.87 3.11 4.77 0.93 -5.00 117.00 112.10 1wot n LEU 80 Ca -0.01 -0.74 -0.21 0.00 -0.03 0.00 0.00 56.01 55.02 1wot n LEU 80 Cb 0.43 -0.84 -0.03 0.00 -2.33 0.00 0.00 43.42 40.64 1wot n LEU 80 CO 0.37 -2.65 -0.06 0.00 -1.33 0.00 0.00 177.39 173.72 1wot s ALA 81 N -2.09 3.89 0.00 -1.18 0.00 -1.26 -4.94 121.76 116.18 1wot s ALA 81 Ca 0.57 -1.63 -0.20 0.00 0.00 0.00 0.00 51.96 50.69 1wot s ALA 81 Cb -0.10 -1.24 -0.22 0.00 0.00 0.00 0.00 23.12 21.56 1wot s ALA 81 CO 0.47 0.00 1.12 -1.00 0.00 0.00 0.00 175.76 176.36 1wot h PRO 82 N 1.20 0.38 0.00 0.00 0.13 -1.96 0.64 132.00 132.39 1wot h PRO 82 Ca -0.45 -0.37 -0.10 0.00 -0.87 0.00 0.00 66.00 64.21 1wot h PRO 82 Cb 1.25 0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1wot h PRO 82 CO 0.58 1.03 -0.50 0.07 -0.23 0.00 0.00 178.00 178.95 1wot h ARG 83 N -0.14 0.00 0.14 0.86 0.11 -2.00 -2.97 114.38 110.38 1wot h ARG 83 Ca -0.05 0.00 -0.26 0.00 0.10 0.00 0.00 59.98 59.77 1wot h ARG 83 Cb 1.18 0.00 0.01 0.00 1.11 0.00 0.00 29.97 32.27 1wot h ARG 83 CO 0.10 0.50 -1.28 -0.07 0.10 0.00 0.00 179.97 179.32 1wot h LEU 84 N 0.00 0.46 -0.27 0.08 3.38 -1.97 -3.19 115.31 113.80 1wot h LEU 84 Ca -0.00 -0.89 0.06 0.00 0.09 0.00 0.00 57.88 57.13 1wot h LEU 84 Cb 1.31 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.85 1wot h LEU 84 CO 0.06 1.58 -0.13 -0.09 0.09 0.00 0.00 178.44 179.95 1wot h ARG 85 N -0.26 -0.09 -0.78 1.13 2.43 0.25 1.61 114.38 118.67 1wot h ARG 85 Ca -0.26 0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.00 1wot h ARG 85 Cb 1.78 0.02 -0.07 0.00 -0.42 0.00 0.00 29.97 31.29 1wot h ARG 85 CO 0.11 -0.06 0.44 0.93 -1.51 0.00 0.00 179.97 179.88 1wot h GLU 86 N -0.09 0.75 -0.20 0.20 5.08 -1.66 0.41 114.58 119.07 1wot h GLU 86 Ca 0.14 -0.05 -0.18 0.00 -1.00 0.00 0.00 59.36 58.28 1wot h GLU 86 Cb 0.31 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 1wot h GLU 86 CO -0.33 0.50 -0.61 0.37 -1.00 0.00 0.00 179.01 177.94 1wot h GLN 87 N 0.77 0.68 -0.04 2.33 4.15 -1.17 -2.54 115.11 119.29 1wot h GLN 87 Ca 0.36 -0.46 -0.00 0.00 0.77 0.00 0.00 58.65 59.32 1wot h GLN 87 Cb 0.28 0.07 -0.00 0.00 0.21 0.00 0.00 27.48 28.04 1wot h GLN 87 CO -0.22 1.08 0.02 0.28 -1.93 0.00 0.00 178.83 178.07 1wot h VAL 88 N 0.51 1.09 -0.90 2.39 2.07 0.34 -2.21 116.25 119.54 1wot h VAL 88 Ca -0.00 -0.25 0.10 0.00 0.82 0.00 0.00 66.70 67.37 1wot h VAL 88 Cb 1.19 1.17 -0.07 0.00 -1.52 0.00 0.00 31.29 32.07 1wot h VAL 88 CO 0.12 0.07 0.58 -0.07 0.02 0.00 0.00 177.57 178.29 1wot h LEU 89 N -0.03 0.80 -1.99 2.57 3.38 -0.22 1.91 115.31 121.73 1wot h LEU 89 Ca 0.02 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.08 1wot h LEU 89 Cb 0.10 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1wot h LEU 89 CO -0.00 0.46 0.39 0.03 0.09 0.00 0.00 178.44 179.41 1wot h ARG 90 N 0.88 0.00 0.00 1.13 3.08 -0.95 -2.67 114.38 115.85 1wot h ARG 90 Ca 0.42 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 60.31 1wot h ARG 90 Cb 0.43 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.45 1wot h ARG 90 CO -0.18 0.00 -1.56 0.39 -1.07 0.00 0.00 179.97 177.55 1wot n GLU 91 N -3.38 0.23 -1.58 0.04 -0.58 0.11 -5.01 120.64 110.48 1wot n GLU 91 Ca 0.03 0.07 -0.56 0.00 -0.42 0.00 0.00 57.16 56.28 1wot n GLU 91 Cb 0.51 -1.09 -0.07 0.00 -0.57 0.00 0.00 31.44 30.22 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 -1.91 -3.94 0.62 0.00 0.61 -4.54 120.51 108.33 1wot n ALA 92 Ca -0.18 0.54 -0.30 0.00 0.00 0.00 0.00 53.44 53.50 1wot n ALA 92 Cb 0.67 -1.96 -0.16 0.00 0.00 0.00 0.00 19.45 18.00 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 0.71 1.40 -0.26 0.00 -5.25 0.26 -4.81 121.20 113.25 1wot s ILE 93 Ca 0.89 -0.88 -0.29 0.00 -0.99 0.00 0.00 60.65 59.38 1wot s ILE 93 Cb -1.11 -1.55 -0.01 0.00 2.95 0.00 0.00 42.46 42.74 1wot s ILE 93 CO 0.54 0.11 1.33 -2.16 -1.79 0.00 0.00 174.94 172.98 1wot s PRO 94 N 1.49 3.97 0.00 0.37 0.04 -1.26 -0.44 135.00 139.17 1wot s PRO 94 Ca -0.01 1.38 0.30 0.00 0.04 0.00 0.00 61.00 62.71 1wot s PRO 94 Cb -0.16 -3.88 1.81 0.00 0.04 0.00 0.00 34.50 32.31 1wot s PRO 94 CO -0.08 -1.06 2.14 -0.11 0.04 0.00 0.00 177.00 177.93