#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 -6.01 -3.65 1.61 7.64 -1.26 -4.99 113.62 106.96 1wot n SER -1 Ca 0.00 0.20 -0.01 0.00 1.01 0.00 0.00 58.87 60.07 1wot n SER -1 Cb 0.00 -1.53 -0.06 0.00 -1.01 0.00 0.00 64.21 61.60 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 -1.12 -0.23 -0.30 1.43 5.65 -1.26 -5.14 115.29 114.32 1wot s HIS 0 Ca 0.13 0.48 -0.18 0.00 0.25 0.00 0.00 55.06 55.74 1wot s HIS 0 Cb -0.01 0.24 0.17 0.00 -1.18 0.00 0.00 32.58 31.80 1wot s HIS 0 CO 0.29 -0.11 1.22 -1.64 -0.65 0.00 0.00 174.74 173.85 1wot s MET 1 N 0.82 0.05 -0.00 2.88 1.00 -1.26 -4.91 119.30 117.88 1wot s MET 1 Ca -0.04 0.09 -0.01 0.00 0.00 0.00 0.00 55.69 55.73 1wot s MET 1 Cb -0.03 0.05 -0.04 0.00 0.00 0.00 0.00 34.83 34.81 1wot s MET 1 CO -0.12 -0.05 0.10 -0.51 0.00 0.00 0.00 175.02 174.45 1wot s ASP 2 N 2.87 5.80 0.20 3.03 1.01 -1.26 -4.99 116.67 123.34 1wot s ASP 2 Ca -0.08 0.18 -0.10 0.00 0.71 0.00 0.00 52.55 53.25 1wot s ASP 2 Cb -0.08 -1.69 0.26 0.00 1.01 0.00 0.00 42.92 42.42 1wot s ASP 2 CO -0.08 0.27 1.74 -0.07 0.21 0.00 0.00 175.17 177.24 1wot h LEU 3 N 4.00 0.21 -0.88 1.23 -0.00 -2.02 0.67 115.31 118.52 1wot h LEU 3 Ca -0.49 0.08 0.08 0.00 -0.00 0.00 0.00 57.88 57.54 1wot h LEU 3 Cb 1.18 0.06 -0.07 0.00 -0.00 0.00 0.00 40.66 41.83 1wot h LEU 3 CO 0.64 0.13 0.54 1.05 -0.00 0.00 0.00 178.44 180.80 1wot h GLU 4 N 0.40 0.92 -0.03 1.13 4.11 -2.01 -0.56 114.58 118.54 1wot h GLU 4 Ca 0.29 -0.06 -0.16 0.00 0.07 0.00 0.00 59.36 59.51 1wot h GLU 4 Cb 0.35 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1wot h GLU 4 CO -0.30 0.61 -0.69 1.15 0.07 0.00 0.00 179.01 179.85 1wot h THR 5 N 0.95 1.45 -0.76 -1.06 2.02 -1.40 -2.96 112.91 111.15 1wot h THR 5 Ca 0.40 -2.25 0.11 0.00 0.77 0.00 0.00 66.41 65.44 1wot h THR 5 Cb 0.26 2.20 -0.05 0.00 -1.74 0.00 0.00 68.15 68.81 1wot h THR 5 CO -0.20 0.65 0.50 -0.07 0.37 0.00 0.00 175.52 176.77 1wot h LEU 6 N 0.10 0.56 -0.07 2.58 -0.00 0.19 0.29 115.31 118.95 1wot h LEU 6 Ca -0.02 0.02 -0.16 0.00 -0.00 0.00 0.00 57.88 57.73 1wot h LEU 6 Cb 1.23 -0.10 0.01 0.00 -0.00 0.00 0.00 40.66 41.81 1wot h LEU 6 CO 0.10 0.32 -0.57 0.03 -0.00 0.00 0.00 178.44 178.32 1wot h ARG 7 N 0.61 0.51 0.14 1.13 3.08 -1.29 0.12 114.38 118.68 1wot h ARG 7 Ca 0.36 -0.45 0.00 0.00 0.07 0.00 0.00 59.98 59.96 1wot h ARG 7 Cb 0.57 0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.72 1wot h ARG 7 CO -0.13 1.09 -0.13 0.00 -1.07 0.00 0.00 179.97 179.72 1wot h ALA 8 N 0.43 -0.27 -0.28 0.04 0.00 -1.03 0.44 119.26 118.59 1wot h ALA 8 Ca -0.05 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 54.73 1wot h ALA 8 Cb 1.23 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.19 1wot h ALA 8 CO 0.12 -0.67 -0.20 0.07 0.00 0.00 0.00 179.25 178.57 1wot h ARG 9 N -0.29 0.52 -0.11 0.00 0.11 -0.55 -2.24 114.38 111.81 1wot h ARG 9 Ca 0.00 -0.18 -0.07 0.00 0.10 0.00 0.00 59.98 59.83 1wot h ARG 9 Cb 0.28 -0.04 -0.01 0.00 1.11 0.00 0.00 29.97 31.30 1wot h ARG 9 CO -0.03 0.69 -0.26 0.00 0.10 0.00 0.00 179.97 180.48 1wot h ARG 10 N 0.47 0.20 -0.11 0.08 3.08 -0.16 0.66 114.38 118.60 1wot h ARG 10 Ca 0.08 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.00 1wot h ARG 10 Cb 0.61 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.64 1wot h ARG 10 CO 0.04 0.45 -0.15 0.93 -1.07 0.00 0.00 179.97 180.18 1wot h GLU 11 N 0.18 0.30 -0.17 0.04 4.39 0.40 0.17 114.58 119.88 1wot h GLU 11 Ca 0.03 -0.17 -0.17 0.00 0.34 0.00 0.00 59.36 59.39 1wot h GLU 11 Cb 0.56 0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1wot h GLU 11 CO 0.04 0.73 -0.59 0.00 -1.16 0.00 0.00 179.01 178.03 1wot h ALA 12 N 0.56 0.64 -0.28 3.43 0.00 -1.22 -2.79 119.26 119.61 1wot h ALA 12 Ca 0.01 -0.53 -0.10 0.00 0.00 0.00 0.00 54.91 54.29 1wot h ALA 12 Cb 0.69 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1wot h ALA 12 CO 0.03 0.70 -0.23 0.28 0.00 0.00 0.00 179.25 180.03 1wot h VAL 13 N 0.43 1.26 -0.62 0.00 2.07 0.35 -1.19 116.25 118.55 1wot h VAL 13 Ca -0.00 -1.25 -0.00 0.00 0.82 0.00 0.00 66.70 66.26 1wot h VAL 13 Cb 1.15 1.31 -0.03 0.00 -1.52 0.00 0.00 31.29 32.20 1wot h VAL 13 CO 0.11 0.40 0.38 -0.07 0.02 0.00 0.00 177.57 178.42 1wot h LEU 14 N 0.47 0.73 -0.75 2.57 -0.00 -0.46 2.17 115.31 120.04 1wot h LEU 14 Ca 0.07 -0.05 -0.11 0.00 -0.00 0.00 0.00 57.88 57.79 1wot h LEU 14 Cb 0.66 -0.18 -0.01 0.00 -0.00 0.00 0.00 40.66 41.12 1wot h LEU 14 CO 0.05 0.56 -0.25 -1.28 -0.00 0.00 0.00 178.44 177.52 1wot h SER 15 N 0.84 0.68 -0.00 -0.43 0.87 -1.21 -1.88 113.55 112.41 1wot h SER 15 Ca 0.22 -0.25 -0.25 0.00 -1.23 0.00 0.00 61.79 60.28 1wot h SER 15 Cb -0.04 -0.19 0.02 0.00 -0.44 0.00 0.00 62.40 61.74 1wot h SER 15 CO -0.04 0.91 -0.96 0.25 -0.53 0.00 0.00 176.83 176.45 1wot h LEU 16 N 0.58 0.89 -0.77 2.23 6.46 -0.47 -3.05 115.31 121.18 1wot h LEU 16 Ca 0.08 -0.67 0.08 0.00 -0.12 0.00 0.00 57.88 57.25 1wot h LEU 16 Cb 0.74 -0.27 -0.07 0.00 -0.73 0.00 0.00 40.66 40.33 1wot h LEU 16 CO 0.06 1.47 0.43 0.00 -0.62 0.00 0.00 178.44 179.78 1wot h ALA 18 N 1.42 1.84 0.00 0.00 0.00 -1.30 0.36 119.26 121.57 1wot h ALA 18 Ca 0.36 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1wot h ALA 18 Cb 0.30 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1wot h ALA 18 CO -0.23 0.14 0.00 0.00 0.00 0.00 0.00 179.25 179.16 1wot h ARG 19 N 0.35 0.00 -0.51 0.00 -0.00 -0.28 -1.72 114.38 112.22 1wot h ARG 19 Ca 0.11 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.59 1wot h ARG 19 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29.97 29.98 1wot h ARG 19 CO -0.02 0.00 0.00 0.72 0.00 0.00 0.00 179.97 180.67 1wot n HIS 20 N -2.91 0.66 0.00 3.04 8.25 0.90 -4.91 115.22 120.25 1wot n HIS 20 Ca 0.01 -0.33 0.00 0.00 -0.26 0.00 0.00 57.72 57.14 1wot n HIS 20 Cb 0.31 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.42 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 1.58 2.12 3.72 -1.41 0.00 -0.65 -4.63 105.19 105.92 1wot n GLY 21 Ca 0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.11 1.77 0.00 4.61 0.00 0.76 0.14 120.51 126.67 1wot n ALA 22 Ca 0.00 0.37 0.00 0.00 0.00 0.00 0.00 53.44 53.81 1wot n ALA 22 Cb 0.00 -2.34 0.00 0.00 0.00 0.00 0.00 19.45 17.11 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 0.96 0.00 -0.59 0.00 0.24 0.21 -3.21 118.33 115.94 1wot n VAL 23 Ca 0.06 0.00 -0.16 0.00 -2.04 0.00 0.00 64.34 62.19 1wot n VAL 23 Cb 0.36 -0.44 -0.02 0.00 -1.47 0.00 0.00 33.84 32.27 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 -2.31 1.62 -1.95 7.34 5.12 -1.23 -4.84 116.66 120.40 1wot n ARG 24 Ca 0.00 -1.18 -0.40 0.00 -1.93 0.00 0.00 57.85 54.34 1wot n ARG 24 Cb 0.02 -2.29 -0.03 0.00 -1.16 0.00 0.00 32.46 29.01 1wot n ARG 24 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 1wot s VAL 25 N 3.46 3.36 0.04 1.55 -7.23 -1.26 -3.70 120.40 116.62 1wot s VAL 25 Ca 0.32 0.30 -0.17 0.00 -1.81 0.00 0.00 61.98 60.62 1wot s VAL 25 Cb 0.09 -3.67 0.03 0.00 0.56 0.00 0.00 36.38 33.39 1wot s VAL 25 CO -0.02 -0.56 0.39 -0.13 -0.31 0.00 0.00 175.10 174.47 1wot s ARG 26 N 6.55 0.90 -0.20 4.82 0.52 -1.15 -4.18 118.95 126.22 1wot s ARG 26 Ca 0.77 -0.39 -0.03 0.00 -0.52 0.00 0.00 55.73 55.56 1wot s ARG 26 Cb -0.18 0.40 -0.01 0.00 0.52 0.00 0.00 34.95 35.68 1wot s ARG 26 CO 0.27 -0.31 -0.06 0.08 0.02 0.00 0.00 175.30 175.31 1wot s VAL 27 N -2.50 3.32 -0.05 3.52 1.01 0.13 -2.34 120.40 123.49 1wot s VAL 27 Ca -0.05 -0.52 0.04 0.00 0.00 0.00 0.00 61.98 61.45 1wot s VAL 27 Cb -0.01 -2.49 -0.00 0.00 0.00 0.00 0.00 36.38 33.88 1wot s VAL 27 CO -0.03 0.45 -0.18 0.72 0.00 0.00 0.00 175.10 176.06 1wot s PHE 28 N 1.23 1.86 -0.10 5.22 -0.12 -1.22 0.11 117.98 124.96 1wot s PHE 28 Ca 0.03 -0.58 0.00 0.00 -0.05 0.00 0.00 56.93 56.33 1wot s PHE 28 Cb -0.14 -1.25 0.00 0.00 -0.63 0.00 0.00 43.02 40.99 1wot s PHE 28 CO -0.02 -0.21 0.00 0.41 -0.05 0.00 0.00 175.22 175.35 1wot n GLY 29 N 3.22 0.55 0.14 1.99 0.00 -1.26 -4.50 105.19 105.33 1wot n GLY 29 Ca -0.19 -2.28 -0.03 0.00 0.00 0.00 0.00 46.02 43.52 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 0.09 -0.27 1.61 0.02 -1.95 -3.13 113.55 109.92 1wot h SER 30 Ca 0.00 -0.06 0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1wot h SER 30 Cb 0.00 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 62.48 1wot h SER 30 CO 0.00 0.72 0.07 -0.37 -1.14 0.00 0.00 176.83 176.11 1wot h VAL 31 N 0.06 0.90 -0.86 2.27 -1.51 -1.74 0.38 116.25 115.75 1wot h VAL 31 Ca -0.01 -0.06 0.17 0.00 -1.23 0.00 0.00 66.70 65.57 1wot h VAL 31 Cb 1.16 0.70 -0.06 0.00 -2.13 0.00 0.00 31.29 30.96 1wot h VAL 31 CO 0.09 0.03 0.56 0.00 -1.23 0.00 0.00 177.57 177.03 1wot h ALA 32 N 1.19 2.05 -0.12 5.19 0.00 -1.80 1.49 119.26 127.26 1wot h ALA 32 Ca 0.12 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1wot h ALA 32 Cb 0.11 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1wot h ALA 32 CO -0.15 -0.30 0.00 0.54 0.00 0.00 0.00 179.25 179.34 1wot n ARG 33 N -4.52 1.39 -2.43 0.00 1.74 -0.11 -4.88 116.66 107.85 1wot n ARG 33 Ca 0.17 -0.59 -0.05 0.00 -0.77 0.00 0.00 57.85 56.62 1wot n ARG 33 Cb 0.58 -1.27 0.02 0.00 -1.02 0.00 0.00 32.46 30.78 1wot n ARG 33 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wot n GLY 34 N 0.89 0.27 2.91 -0.13 0.00 0.51 -5.06 105.19 104.58 1wot n GLY 34 Ca 0.12 -0.34 -0.24 0.00 0.00 0.00 0.00 46.02 45.56 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 -4.48 1.26 0.00 1.61 8.01 0.11 -4.94 118.70 120.27 1wot s GLU 35 Ca 0.02 -0.20 0.00 0.00 0.01 0.00 0.00 54.97 54.80 1wot s GLU 35 Cb -0.01 -1.26 0.00 0.00 -4.31 0.00 0.00 34.13 28.55 1wot s GLU 35 CO 0.19 -0.15 0.00 0.00 0.01 0.00 0.00 175.26 175.31 1wot n ALA 36 N 4.46 0.00 -1.00 5.21 0.00 -1.26 -2.29 120.51 125.63 1wot n ALA 36 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1wot n ALA 36 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 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 -0.64 -0.25 0.00 1.85 -1.26 -4.79 116.66 111.58 1wot n ARG 37 Ca 0.00 0.00 0.02 0.00 -1.00 0.00 0.00 57.85 56.87 1wot n ARG 37 Cb 0.00 0.00 0.12 0.00 -1.05 0.00 0.00 32.46 31.53 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 1wot n GLU 38 N -1.12 2.08 -0.65 2.89 -0.58 -1.26 -3.20 120.64 118.79 1wot n GLU 38 Ca 0.00 -0.95 -0.00 0.00 -0.42 0.00 0.00 57.16 55.78 1wot n GLU 38 Cb 0.00 -1.63 -0.01 0.00 -0.57 0.00 0.00 31.44 29.24 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 0.19 -0.03 -4.96 1.62 2.03 -1.26 -4.96 116.55 109.19 1wot n ASP 39 Ca 0.08 -1.56 -0.20 0.00 0.52 0.00 0.00 54.79 53.64 1wot n ASP 39 Cb 0.47 -0.06 0.05 0.00 -0.72 0.00 0.00 41.12 40.86 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 -0.65 5.21 0.13 1.67 0.15 -1.19 -5.12 113.70 113.90 1wot s SER 40 Ca 0.03 -0.44 0.07 0.00 0.70 0.00 0.00 55.95 56.31 1wot s SER 40 Cb 0.04 -0.34 -0.04 0.00 -1.71 0.00 0.00 66.02 63.96 1wot s SER 40 CO -0.02 -1.18 -0.04 1.51 1.20 0.00 0.00 173.24 174.71 1wot s ASP 41 N -4.52 4.67 -0.39 5.45 1.47 -1.26 -4.91 116.67 117.19 1wot s ASP 41 Ca 0.59 -0.35 -0.13 0.00 1.18 0.00 0.00 52.55 53.84 1wot s ASP 41 Cb -0.08 -0.98 0.02 0.00 -0.34 0.00 0.00 42.92 41.54 1wot s ASP 41 CO 0.38 0.14 0.25 -0.22 0.68 0.00 0.00 175.17 176.40 1wot s LEU 42 N -2.51 4.91 -0.27 2.11 2.96 -1.26 -4.83 118.68 119.80 1wot s LEU 42 Ca 0.25 -0.94 -0.19 0.00 -0.22 0.00 0.00 54.13 53.02 1wot s LEU 42 Cb -0.11 -2.09 -0.02 0.00 0.50 0.00 0.00 46.19 44.47 1wot s LEU 42 CO 0.17 -0.42 0.56 -1.81 -1.32 0.00 0.00 176.35 173.53 1wot s ASP 43 N 1.62 6.48 -0.07 3.68 1.11 -1.26 0.11 116.67 128.33 1wot s ASP 43 Ca 0.03 0.55 0.01 0.00 0.18 0.00 0.00 52.55 53.32 1wot s ASP 43 Cb -0.19 -2.30 0.02 0.00 1.07 0.00 0.00 42.92 41.52 1wot s ASP 43 CO 0.08 -0.34 -0.06 -0.76 1.18 0.00 0.00 175.17 175.27 1wot s LEU 44 N 2.40 1.24 -0.36 1.23 1.02 0.12 -3.44 118.68 120.89 1wot s LEU 44 Ca 0.23 -0.20 -0.12 0.00 0.02 0.00 0.00 54.13 54.06 1wot s LEU 44 Cb -0.16 -0.64 0.01 0.00 0.02 0.00 0.00 46.19 45.43 1wot s LEU 44 CO 0.09 -0.07 0.22 -0.22 0.02 0.00 0.00 176.35 176.39 1wot s LEU 45 N 1.23 4.60 0.16 1.79 2.96 -0.99 -1.06 118.68 127.38 1wot s LEU 45 Ca -0.05 -0.75 0.06 0.00 -0.22 0.00 0.00 54.13 53.17 1wot s LEU 45 Cb -0.14 -2.07 -0.04 0.00 0.50 0.00 0.00 46.19 44.44 1wot s LEU 45 CO -0.02 -0.32 -0.12 0.68 -1.32 0.00 0.00 176.35 175.25 1wot s VAL 46 N 1.63 1.37 -0.08 1.68 -7.23 -0.03 -2.92 120.40 114.81 1wot s VAL 46 Ca 0.04 -2.08 0.03 0.00 -1.81 0.00 0.00 61.98 58.16 1wot s VAL 46 Cb -0.18 -1.88 0.01 0.00 0.56 0.00 0.00 36.38 34.89 1wot s VAL 46 CO 0.08 -0.66 -0.16 0.00 -0.31 0.00 0.00 175.10 174.05 1wot s ALA 47 N -3.09 1.58 -0.33 1.32 0.00 -1.26 -2.24 121.76 117.75 1wot s ALA 47 Ca 0.18 -0.62 -0.20 0.00 0.00 0.00 0.00 51.96 51.31 1wot s ALA 47 Cb 0.01 -0.69 -0.00 0.00 0.00 0.00 0.00 23.12 22.43 1wot s ALA 47 CO 0.03 0.11 0.64 -0.06 0.00 0.00 0.00 175.76 176.48 1wot s PHE 48 N 0.67 3.18 0.00 0.00 0.08 -1.25 0.64 117.98 121.30 1wot s PHE 48 Ca -0.14 0.47 0.00 0.00 0.12 0.00 0.00 56.93 57.38 1wot s PHE 48 Cb -0.16 -3.08 0.00 0.00 -0.57 0.00 0.00 43.02 39.21 1wot s PHE 48 CO 0.04 -0.56 0.00 -0.85 -0.10 0.00 0.00 175.22 173.75 1wot n GLU 49 N 5.99 3.61 -3.35 0.44 0.28 0.36 -4.90 120.64 123.06 1wot n GLU 49 Ca -0.01 0.00 -0.38 0.00 -0.16 0.00 0.00 57.16 56.61 1wot n GLU 49 Cb 0.49 0.00 -0.06 0.00 1.43 0.00 0.00 31.44 33.30 1wot n GLU 49 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 1wot s GLU 50 N 0.00 4.10 0.00 3.44 2.02 -1.26 -4.31 118.70 122.68 1wot s GLU 50 Ca 0.00 0.62 0.00 0.00 0.02 0.00 0.00 54.97 55.61 1wot s GLU 50 Cb 0.00 -3.21 0.00 0.00 0.10 0.00 0.00 34.13 31.02 1wot s GLU 50 CO 0.00 0.64 0.00 0.41 0.02 0.00 0.00 175.26 176.33 1wot n GLY 51 N 1.66 1.07 3.23 -1.39 0.00 -1.26 -4.88 105.19 103.62 1wot n GLY 51 Ca -0.11 -0.19 -0.14 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.41 1.00 0.13 1.61 1.04 -1.26 -4.50 118.95 115.56 1wot s ARG 52 Ca 0.00 -1.39 -0.03 0.00 -1.04 0.00 0.00 55.73 53.27 1wot s ARG 52 Cb 0.00 -0.55 -0.03 0.00 -2.04 0.00 0.00 34.95 32.32 1wot s ARG 52 CO 0.00 0.06 0.10 0.95 -0.04 0.00 0.00 175.30 176.37 1wot s THR 53 N -3.23 0.10 0.21 4.99 -4.23 -1.26 -5.03 115.64 107.19 1wot s THR 53 Ca 0.14 -1.80 -0.09 0.00 -1.18 0.00 0.00 61.69 58.77 1wot s THR 53 Cb 0.02 -1.98 0.16 0.00 1.34 0.00 0.00 72.50 72.04 1wot s THR 53 CO -0.00 -0.45 1.85 0.25 -0.54 0.00 0.00 174.62 175.72 1wot h LEU 54 N 2.81 0.74 -0.96 4.79 7.12 -1.98 0.21 115.31 128.04 1wot h LEU 54 Ca -0.34 0.00 0.10 0.00 0.13 0.00 0.00 57.88 57.77 1wot h LEU 54 Cb 1.20 -0.15 -0.08 0.00 -0.53 0.00 0.00 40.66 41.10 1wot h LEU 54 CO 0.57 0.50 0.59 0.25 -0.13 0.00 0.00 178.44 180.23 1wot h LEU 55 N 0.88 0.89 -0.41 2.25 7.12 -1.98 0.29 115.31 124.34 1wot h LEU 55 Ca 0.30 0.04 -0.17 0.00 0.13 0.00 0.00 57.88 58.18 1wot h LEU 55 Cb 0.05 -0.14 -0.00 0.00 -0.53 0.00 0.00 40.66 40.04 1wot h LEU 55 CO -0.12 0.50 -0.53 0.44 -0.13 0.00 0.00 178.44 178.60 1wot h ASP 56 N 0.98 0.82 0.10 1.25 5.19 -1.53 0.22 116.42 123.45 1wot h ASP 56 Ca 0.46 -0.43 -0.00 0.00 -0.62 0.00 0.00 57.03 56.44 1wot h ASP 56 Cb 0.38 -0.23 -0.00 0.00 0.18 0.00 0.00 39.33 39.66 1wot h ASP 56 CO -0.24 1.19 -0.07 0.45 -3.12 0.00 0.00 179.24 177.45 1wot h HIS 57 N 0.57 -0.17 -0.52 4.55 3.86 0.14 0.99 115.15 124.58 1wot h HIS 57 Ca 0.02 -0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.12 1wot h HIS 57 Cb 1.10 0.06 -0.02 0.00 1.06 0.00 0.00 27.41 29.62 1wot h HIS 57 CO 0.06 -0.10 -0.11 0.00 0.86 0.00 0.00 177.93 178.63 1wot h ALA 58 N 0.74 0.71 -0.33 2.45 0.00 -0.49 -2.61 119.26 119.72 1wot h ALA 58 Ca -0.01 -0.35 -0.04 0.00 0.00 0.00 0.00 54.91 54.52 1wot h ALA 58 Cb 0.14 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1wot h ALA 58 CO 0.00 0.62 0.03 0.00 0.00 0.00 0.00 179.25 179.90 1wot h ARG 59 N 0.85 0.50 -0.69 0.00 3.08 -0.19 -1.73 114.38 116.21 1wot h ARG 59 Ca 0.13 -0.09 -0.03 0.00 0.07 0.00 0.00 59.98 60.06 1wot h ARG 59 Cb 0.67 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.61 1wot h ARG 59 CO 0.05 0.51 0.30 1.25 -1.07 0.00 0.00 179.97 181.01 1wot h LEU 60 N 0.49 0.90 0.19 3.04 5.85 0.14 1.59 115.31 127.51 1wot h LEU 60 Ca 0.11 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1wot h LEU 60 Cb 0.27 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.07 1wot h LEU 60 CO 0.00 0.78 -0.09 0.50 -0.34 0.00 0.00 178.44 179.29 1wot h LYS 61 N 0.98 -0.25 -0.59 1.25 1.63 -1.06 0.22 116.57 118.75 1wot h LYS 61 Ca 0.24 0.02 -0.08 0.00 -0.85 0.00 0.00 60.65 59.97 1wot h LYS 61 Cb 0.14 0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.80 1wot h LYS 61 CO -0.03 0.01 0.05 1.37 -3.45 0.00 0.00 179.45 177.40 1wot h LEU 62 N -0.50 0.99 -1.29 5.20 8.10 -1.11 -1.12 115.31 125.58 1wot h LEU 62 Ca -0.03 -0.28 0.02 0.00 0.11 0.00 0.00 57.88 57.70 1wot h LEU 62 Cb 0.38 -0.26 -0.04 0.00 -0.44 0.00 0.00 40.66 40.29 1wot h LEU 62 CO 0.04 1.02 0.49 0.00 -4.11 0.00 0.00 178.44 175.88 1wot h ALA 63 N 1.00 1.51 -0.12 0.17 0.00 0.24 0.14 119.26 122.20 1wot h ALA 63 Ca 0.17 -0.04 -0.13 0.00 0.00 0.00 0.00 54.91 54.91 1wot h ALA 63 Cb 0.49 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1wot h ALA 63 CO 0.02 0.44 -0.49 -0.07 0.00 0.00 0.00 179.25 179.15 1wot h LEU 64 N 0.96 0.35 -1.08 0.00 3.38 -0.01 -2.08 115.31 116.82 1wot h LEU 64 Ca 0.28 -0.17 -0.09 0.00 0.09 0.00 0.00 57.88 57.99 1wot h LEU 64 Cb -0.05 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1wot h LEU 64 CO -0.07 0.78 -0.33 -0.33 0.09 0.00 0.00 178.44 178.59 1wot h GLU 65 N 0.26 0.23 0.05 1.13 5.08 0.22 0.43 114.58 121.97 1wot h GLU 65 Ca 0.01 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1wot h GLU 65 Cb 0.96 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.20 1wot h GLU 65 CO 0.08 0.54 -0.02 0.78 -1.00 0.00 0.00 179.01 179.39 1wot h GLY 66 N 1.09 -0.07 0.88 -3.84 0.00 -0.79 1.29 103.07 101.63 1wot h GLY 66 Ca 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 47.33 47.33 1wot h GLY 66 CO 0.05 -0.02 -0.00 1.41 0.00 0.00 0.00 176.54 177.98 1wot h LEU 67 N -0.68 0.50 -0.14 3.11 3.38 -1.34 -2.12 115.31 118.02 1wot h LEU 67 Ca -0.01 -0.31 0.00 0.00 0.09 0.00 0.00 57.88 57.66 1wot h LEU 67 Cb 0.59 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1wot h LEU 67 CO 0.01 0.69 -0.06 0.18 0.09 0.00 0.00 178.44 179.35 1wot n LEU 68 N -4.58 0.29 -2.17 1.67 4.32 0.15 -4.87 117.00 111.80 1wot n LEU 68 Ca -0.03 0.09 0.00 0.00 -0.02 0.00 0.00 56.01 56.05 1wot n LEU 68 Cb 0.26 -0.20 0.00 0.00 -1.62 0.00 0.00 43.42 41.86 1wot n LEU 68 CO 0.39 0.05 0.00 0.61 -1.22 0.00 0.00 177.39 177.22 1wot n GLY 69 N 1.26 -0.39 3.39 -0.72 0.00 0.44 -4.80 105.19 104.36 1wot n GLY 69 Ca 0.15 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.77 0.03 0.18 1.61 -7.23 -0.61 -4.79 120.40 107.82 1wot s VAL 70 Ca 0.00 -0.24 -0.31 0.00 -1.81 0.00 0.00 61.98 59.62 1wot s VAL 70 Cb 0.00 -0.97 -0.16 0.00 0.56 0.00 0.00 36.38 35.81 1wot s VAL 70 CO 0.00 -0.13 0.91 0.54 -0.31 0.00 0.00 175.10 176.11 1wot n ARG 71 N 0.43 0.65 -4.27 4.82 1.74 -1.26 -4.27 116.66 114.51 1wot n ARG 71 Ca -0.18 0.23 -0.17 0.00 -0.77 0.00 0.00 57.85 56.95 1wot n ARG 71 Cb 0.60 -1.54 -0.14 0.00 -1.02 0.00 0.00 32.46 30.36 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 -0.59 0.74 -0.26 1.55 1.01 -1.26 -4.12 120.40 117.47 1wot s VAL 72 Ca 0.70 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 62.04 1wot s VAL 72 Cb -0.91 -0.67 0.06 0.00 0.00 0.00 0.00 36.38 34.86 1wot s VAL 72 CO 0.56 0.01 -0.11 -1.81 0.00 0.00 0.00 175.10 173.75 1wot s ASP 73 N -0.73 4.40 -0.01 3.32 1.11 0.30 -4.89 116.67 120.18 1wot s ASP 73 Ca -0.00 -1.37 -0.00 0.00 0.18 0.00 0.00 52.55 51.36 1wot s ASP 73 Cb -0.06 -1.55 -0.04 0.00 1.07 0.00 0.00 42.92 42.35 1wot s ASP 73 CO 0.00 -0.18 0.07 -0.63 1.18 0.00 0.00 175.17 175.61 1wot s ILE 74 N 1.11 4.63 0.02 0.77 1.01 -1.26 0.12 121.20 127.59 1wot s ILE 74 Ca -0.08 -0.44 0.02 0.00 0.00 0.00 0.00 60.65 60.15 1wot s ILE 74 Cb -0.20 -3.11 -0.01 0.00 0.01 0.00 0.00 42.46 39.15 1wot s ILE 74 CO -0.05 0.36 -0.08 -0.69 0.00 0.00 0.00 174.94 174.48 1wot s VAL 75 N -1.17 0.59 -0.25 2.92 1.01 -0.22 -4.94 120.40 118.34 1wot s VAL 75 Ca 0.22 -0.66 -0.08 0.00 0.00 0.00 0.00 61.98 61.46 1wot s VAL 75 Cb -0.12 -0.56 -0.03 0.00 0.00 0.00 0.00 36.38 35.66 1wot s VAL 75 CO 0.13 -0.07 0.09 -0.94 0.00 0.00 0.00 175.10 174.32 1wot s SER 76 N -0.80 5.36 0.32 3.32 1.04 -1.24 -0.85 113.70 120.85 1wot s SER 76 Ca -0.02 -0.14 0.05 0.00 0.48 0.00 0.00 55.95 56.32 1wot s SER 76 Cb -0.06 -1.97 0.86 0.00 0.10 0.00 0.00 66.02 64.95 1wot s SER 76 CO 0.00 -0.02 1.59 -0.33 0.98 0.00 0.00 173.24 175.46 1wot h GLU 77 N 8.13 0.05 -0.60 4.02 5.08 -1.83 1.09 114.58 130.52 1wot h GLU 77 Ca -0.37 -0.00 0.11 0.00 -1.00 0.00 0.00 59.36 58.10 1wot h GLU 77 Cb 1.18 -0.01 -0.09 0.00 0.50 0.00 0.00 28.75 30.33 1wot h GLU 77 CO 0.58 0.03 0.14 -0.09 -1.00 0.00 0.00 179.01 178.67 1wot h ARG 78 N 0.05 0.26 -0.12 2.33 1.12 -1.93 0.07 114.38 116.16 1wot h ARG 78 Ca 0.64 -0.02 -0.13 0.00 -1.11 0.00 0.00 59.98 59.36 1wot h ARG 78 Cb 1.40 -0.06 -0.01 0.00 -0.01 0.00 0.00 29.97 31.29 1wot h ARG 78 CO -0.84 0.17 -0.52 0.78 -3.11 0.00 0.00 179.97 176.46 1wot h GLY 79 N 0.27 0.35 -1.19 2.80 0.00 0.69 -3.45 103.07 102.54 1wot h GLY 79 Ca 0.32 -0.39 -0.40 0.00 0.00 0.00 0.00 47.33 46.85 1wot h GLY 79 CO -0.40 0.35 -0.43 1.04 0.00 0.00 0.00 176.54 177.10 1wot n LEU 80 N -3.95 -1.74 -4.88 3.11 4.77 0.29 -5.02 117.00 109.58 1wot n LEU 80 Ca -0.02 -0.33 -0.21 0.00 -0.03 0.00 0.00 56.01 55.42 1wot n LEU 80 Cb 0.56 -1.05 -0.03 0.00 -2.33 0.00 0.00 43.42 40.57 1wot n LEU 80 CO 0.44 -3.50 0.02 0.00 -1.33 0.00 0.00 177.39 173.02 1wot s ALA 81 N -2.25 4.12 0.01 -1.18 0.00 -1.26 -4.92 121.76 116.27 1wot s ALA 81 Ca 0.61 -1.85 -0.20 0.00 0.00 0.00 0.00 51.96 50.52 1wot s ALA 81 Cb -0.17 -1.02 -0.22 0.00 0.00 0.00 0.00 23.12 21.72 1wot s ALA 81 CO 0.61 -0.26 1.13 -1.00 0.00 0.00 0.00 175.76 176.24 1wot h PRO 82 N 0.98 0.40 0.00 0.00 0.13 -1.95 0.57 132.00 132.12 1wot h PRO 82 Ca -0.41 -0.39 -0.09 0.00 -0.87 0.00 0.00 66.00 64.24 1wot h PRO 82 Cb 1.27 0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.49 1wot h PRO 82 CO 0.57 1.05 -0.45 0.07 -0.23 0.00 0.00 178.00 179.01 1wot h ARG 83 N -0.11 0.00 0.01 0.86 0.11 -1.99 -2.71 114.38 110.55 1wot h ARG 83 Ca -0.06 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 59.93 1wot h ARG 83 Cb 1.20 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.27 1wot h ARG 83 CO 0.10 0.45 -0.52 -0.07 0.10 0.00 0.00 179.97 180.02 1wot h LEU 84 N 0.00 0.05 -0.29 0.08 4.07 -1.96 -3.16 115.31 114.10 1wot h LEU 84 Ca -0.00 -0.83 0.06 0.00 0.08 0.00 0.00 57.88 57.18 1wot h LEU 84 Cb 1.31 -0.02 -0.06 0.00 1.08 0.00 0.00 40.66 42.98 1wot h LEU 84 CO 0.06 1.21 -0.09 -0.09 -1.08 0.00 0.00 178.44 178.45 1wot h ARG 85 N -0.93 -0.03 -0.94 1.13 2.43 0.06 0.70 114.38 116.81 1wot h ARG 85 Ca -0.14 0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.15 1wot h ARG 85 Cb 1.17 0.01 -0.08 0.00 -0.42 0.00 0.00 29.97 30.65 1wot h ARG 85 CO -0.06 -0.02 0.57 1.49 -1.51 0.00 0.00 179.97 180.45 1wot h GLU 86 N -0.03 0.88 -0.17 0.20 4.81 -1.63 0.30 114.58 118.95 1wot h GLU 86 Ca 0.14 -0.05 -0.17 0.00 -0.13 0.00 0.00 59.36 59.15 1wot h GLU 86 Cb 0.24 -0.20 -0.00 0.00 0.63 0.00 0.00 28.75 29.42 1wot h GLU 86 CO -0.31 0.58 -0.61 0.37 -0.73 0.00 0.00 179.01 178.31 1wot h GLN 87 N 0.90 0.57 -0.35 1.92 4.15 -1.10 -2.82 115.11 118.39 1wot h GLN 87 Ca 0.47 -0.39 -0.02 0.00 0.77 0.00 0.00 58.65 59.48 1wot h GLN 87 Cb 0.47 0.06 -0.02 0.00 0.21 0.00 0.00 27.48 28.21 1wot h GLN 87 CO -0.27 1.01 0.14 0.28 -1.93 0.00 0.00 178.83 178.06 1wot h VAL 88 N 0.43 1.18 -0.94 2.39 2.07 0.22 -2.25 116.25 119.35 1wot h VAL 88 Ca -0.00 -0.56 0.10 0.00 0.82 0.00 0.00 66.70 67.06 1wot h VAL 88 Cb 1.17 0.90 -0.07 0.00 -1.52 0.00 0.00 31.29 31.77 1wot h VAL 88 CO 0.11 0.20 0.60 -0.07 0.02 0.00 0.00 177.57 178.44 1wot h LEU 89 N 0.42 0.87 -1.97 2.57 3.38 -0.44 1.61 115.31 121.75 1wot h LEU 89 Ca 0.12 0.03 0.11 0.00 0.09 0.00 0.00 57.88 58.22 1wot h LEU 89 Cb 0.17 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1wot h LEU 89 CO -0.01 0.51 0.43 -0.09 0.09 0.00 0.00 178.44 179.37 1wot h ARG 90 N 0.96 0.00 0.00 1.13 2.43 -1.14 -1.22 114.38 116.54 1wot h ARG 90 Ca 0.44 0.00 -0.17 0.00 -0.81 0.00 0.00 59.98 59.43 1wot h ARG 90 Cb 0.39 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.90 1wot h ARG 90 CO -0.20 0.00 -1.67 0.39 -1.51 0.00 0.00 179.97 176.98 1wot n GLU 91 N -3.64 2.29 -1.67 0.20 -0.58 0.93 -4.99 120.64 113.20 1wot n GLU 91 Ca 0.06 -0.01 -0.51 0.00 -0.42 0.00 0.00 57.16 56.29 1wot n GLU 91 Cb 0.60 -1.26 -0.05 0.00 -0.57 0.00 0.00 31.44 30.16 1wot n GLU 91 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1wot n ALA 92 N -2.35 0.32 -2.42 0.62 0.00 0.51 -4.44 120.51 112.76 1wot n ALA 92 Ca -0.16 0.40 -0.28 0.00 0.00 0.00 0.00 53.44 53.41 1wot n ALA 92 Cb 0.80 -2.30 -0.15 0.00 0.00 0.00 0.00 19.45 17.80 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 2.39 1.80 0.14 0.00 -4.36 0.31 -4.82 121.20 116.65 1wot s ILE 93 Ca 0.89 -1.13 -0.30 0.00 -0.26 0.00 0.00 60.65 59.85 1wot s ILE 93 Cb -0.84 -1.53 -0.07 0.00 1.25 0.00 0.00 42.46 41.27 1wot s ILE 93 CO 0.51 0.36 1.13 -2.16 0.24 0.00 0.00 174.94 175.02 1wot s PRO 94 N -0.91 4.54 0.00 0.37 0.04 -1.26 0.19 135.00 137.96 1wot s PRO 94 Ca 0.09 1.74 0.22 0.00 0.04 0.00 0.00 61.00 63.09 1wot s PRO 94 Cb -0.09 -3.30 0.17 0.00 0.04 0.00 0.00 34.50 31.33 1wot s PRO 94 CO 0.01 -0.04 1.19 -0.11 0.04 0.00 0.00 177.00 178.09