#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wot s SER -1 N 0.00 6.01 0.00 1.61 0.15 -1.26 -4.92 113.70 115.29 1wot s SER -1 Ca 0.00 2.46 0.00 0.00 0.70 0.00 0.00 55.95 59.11 1wot s SER -1 Cb 0.00 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.69 1wot s SER -1 CO 0.00 -1.04 0.78 1.41 1.20 0.00 0.00 173.24 175.60 1wot n HIS 0 N -0.48 0.00 -3.02 3.44 8.25 -1.26 -5.10 115.22 117.06 1wot n HIS 0 Ca 0.07 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.13 1wot n HIS 0 Cb 0.47 0.08 -0.05 0.00 1.12 0.00 0.00 29.99 31.60 1wot n HIS 0 CO 0.00 0.00 0.00 1.41 0.64 0.00 0.00 176.34 178.39 1wot s MET 1 N 0.00 4.46 0.19 -0.41 0.00 -1.26 -5.06 119.30 117.21 1wot s MET 1 Ca 0.00 0.98 0.08 0.00 0.00 0.00 0.00 55.69 56.75 1wot s MET 1 Cb 0.00 -3.39 -0.04 0.00 0.00 0.00 0.00 34.83 31.39 1wot s MET 1 CO 0.00 0.21 -0.15 -0.51 0.00 0.00 0.00 175.02 174.56 1wot s ASP 2 N 0.25 2.56 0.10 1.11 1.01 -1.26 -5.00 116.67 115.44 1wot s ASP 2 Ca 0.38 -0.96 -0.19 0.00 0.71 0.00 0.00 52.55 52.49 1wot s ASP 2 Cb -0.19 -0.14 -0.08 0.00 1.01 0.00 0.00 42.92 43.52 1wot s ASP 2 CO 0.21 -0.13 1.64 -0.07 0.21 0.00 0.00 175.17 177.03 1wot h LEU 3 N 2.83 0.31 -0.76 1.23 -0.00 -1.97 1.58 115.31 118.54 1wot h LEU 3 Ca -0.39 -0.17 -0.01 0.00 -0.00 0.00 0.00 57.88 57.31 1wot h LEU 3 Cb 1.21 -0.08 -0.04 0.00 -0.00 0.00 0.00 40.66 41.76 1wot h LEU 3 CO 0.58 0.39 0.42 1.05 -0.00 0.00 0.00 178.44 180.88 1wot h GLU 4 N 0.21 1.06 -0.02 1.13 4.11 -2.01 -2.14 114.58 116.92 1wot h GLU 4 Ca 0.08 -0.12 -0.19 0.00 0.07 0.00 0.00 59.36 59.20 1wot h GLU 4 Cb 0.18 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 1wot h GLU 4 CO -0.01 0.78 -0.80 1.15 0.07 0.00 0.00 179.01 180.20 1wot h THR 5 N 1.05 1.44 -0.70 -1.06 2.02 -1.90 -3.04 112.91 110.72 1wot h THR 5 Ca 0.27 -2.39 0.07 0.00 0.77 0.00 0.00 66.41 65.13 1wot h THR 5 Cb 0.03 2.31 -0.04 0.00 -1.74 0.00 0.00 68.15 68.70 1wot h THR 5 CO -0.04 0.70 0.46 -0.07 0.37 0.00 0.00 175.52 176.94 1wot h LEU 6 N 0.16 0.61 -0.38 2.58 3.38 0.28 -0.29 115.31 121.65 1wot h LEU 6 Ca -0.04 0.01 -0.16 0.00 0.09 0.00 0.00 57.88 57.78 1wot h LEU 6 Cb 1.40 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 42.02 1wot h LEU 6 CO 0.13 0.39 -0.38 0.03 0.09 0.00 0.00 178.44 178.69 1wot h ARG 7 N 0.69 0.94 0.25 1.13 3.08 -1.30 0.34 114.38 119.52 1wot h ARG 7 Ca 0.31 -0.49 -0.01 0.00 0.07 0.00 0.00 59.98 59.85 1wot h ARG 7 Cb 0.31 0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.38 1wot h ARG 7 CO -0.10 1.15 -0.15 0.00 -1.07 0.00 0.00 179.97 179.80 1wot h ALA 8 N 0.77 -0.38 -0.37 0.04 0.00 -1.04 0.31 119.26 118.60 1wot h ALA 8 Ca 0.06 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1wot h ALA 8 Cb 0.98 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 1wot h ALA 8 CO 0.09 -0.72 -0.19 0.07 0.00 0.00 0.00 179.25 178.51 1wot h ARG 9 N -0.39 0.70 -0.51 0.00 0.11 -1.13 -2.62 114.38 110.54 1wot h ARG 9 Ca -0.03 -0.26 -0.00 0.00 0.10 0.00 0.00 59.98 59.80 1wot h ARG 9 Cb 0.32 -0.05 -0.02 0.00 1.11 0.00 0.00 29.97 31.33 1wot h ARG 9 CO 0.03 0.84 0.31 0.00 0.10 0.00 0.00 179.97 181.25 1wot h ARG 10 N 0.62 0.68 -0.44 0.08 3.08 0.10 1.13 114.38 119.62 1wot h ARG 10 Ca 0.10 -0.06 0.02 0.00 0.07 0.00 0.00 59.98 60.10 1wot h ARG 10 Cb 0.66 -0.15 -0.03 0.00 0.08 0.00 0.00 29.97 30.53 1wot h ARG 10 CO 0.05 0.49 0.27 1.49 -1.07 0.00 0.00 179.97 181.19 1wot h GLU 11 N 0.68 0.53 -0.16 0.04 4.57 -0.19 1.12 114.58 121.17 1wot h GLU 11 Ca 0.18 -0.03 -0.16 0.00 -1.18 0.00 0.00 59.36 58.17 1wot h GLU 11 Cb -0.03 -0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 28.44 1wot h GLU 11 CO -0.04 0.35 -0.57 0.00 -1.18 0.00 0.00 179.01 177.57 1wot h ALA 12 N 1.19 0.72 -0.34 2.92 0.00 -1.09 -2.75 119.26 119.90 1wot h ALA 12 Ca 0.17 -0.52 -0.12 0.00 0.00 0.00 0.00 54.91 54.45 1wot h ALA 12 Cb -0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1wot h ALA 12 CO -0.07 0.70 -0.26 0.28 0.00 0.00 0.00 179.25 179.89 1wot h VAL 13 N 0.37 1.27 -0.73 0.00 2.07 0.20 -1.06 116.25 118.38 1wot h VAL 13 Ca 0.00 -1.37 0.02 0.00 0.82 0.00 0.00 66.70 66.17 1wot h VAL 13 Cb 1.11 1.30 -0.04 0.00 -1.52 0.00 0.00 31.29 32.14 1wot h VAL 13 CO 0.10 0.45 0.47 -0.07 0.02 0.00 0.00 177.57 178.55 1wot h LEU 14 N 0.60 0.80 -0.75 2.57 -0.00 0.15 2.09 115.31 120.77 1wot h LEU 14 Ca 0.08 -0.01 -0.13 0.00 -0.00 0.00 0.00 57.88 57.82 1wot h LEU 14 Cb 0.76 -0.19 -0.01 0.00 -0.00 0.00 0.00 40.66 41.22 1wot h LEU 14 CO 0.06 0.57 -0.41 -1.28 -0.00 0.00 0.00 178.44 177.38 1wot h SER 15 N 0.95 0.48 -0.03 -0.43 0.87 -1.20 -1.13 113.55 113.05 1wot h SER 15 Ca 0.28 -0.21 -0.22 0.00 -1.23 0.00 0.00 61.79 60.41 1wot h SER 15 Cb -0.06 -0.13 0.02 0.00 -0.44 0.00 0.00 62.40 61.78 1wot h SER 15 CO -0.08 0.84 -0.83 0.25 -0.53 0.00 0.00 176.83 176.48 1wot h LEU 16 N 0.37 0.78 -0.87 2.23 6.46 -0.14 -2.48 115.31 121.66 1wot h LEU 16 Ca 0.03 -0.72 0.03 0.00 -0.12 0.00 0.00 57.88 57.10 1wot h LEU 16 Cb 0.89 -0.24 -0.05 0.00 -0.73 0.00 0.00 40.66 40.53 1wot h LEU 16 CO 0.07 1.40 0.56 0.00 -0.62 0.00 0.00 178.44 179.86 1wot h ALA 18 N 1.36 1.39 -0.35 0.00 0.00 -1.18 0.36 119.26 120.83 1wot h ALA 18 Ca 0.34 -0.19 -0.15 0.00 0.00 0.00 0.00 54.91 54.91 1wot h ALA 18 Cb -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1wot h ALA 18 CO -0.11 0.43 -0.38 0.00 0.00 0.00 0.00 179.25 179.18 1wot h ARG 19 N 0.50 0.84 -0.36 0.00 -0.00 -0.48 -2.97 114.38 111.91 1wot h ARG 19 Ca 0.11 -0.43 -0.11 0.00 -0.50 0.00 0.00 59.98 59.05 1wot h ARG 19 Cb 0.31 0.01 -0.01 0.00 0.00 0.00 0.00 29.97 30.28 1wot h ARG 19 CO 0.01 1.07 -0.23 0.45 0.00 0.00 0.00 179.97 181.27 1wot h HIS 20 N 0.69 0.80 0.00 3.04 3.86 -0.13 -3.46 115.15 119.94 1wot h HIS 20 Ca 0.06 -0.18 0.00 0.00 -1.16 0.00 0.00 60.37 59.09 1wot h HIS 20 Cb 0.95 -0.19 0.00 0.00 1.06 0.00 0.00 27.41 29.23 1wot h HIS 20 CO 0.05 0.87 0.00 0.41 0.86 0.00 0.00 177.93 180.12 1wot n GLY 21 N -0.27 0.60 3.19 2.45 0.00 -0.13 -4.96 105.19 106.06 1wot n GLY 21 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.99 2.82 -0.20 4.61 0.00 0.11 -3.46 121.76 124.65 1wot s ALA 22 Ca 0.00 -1.71 -0.17 0.00 0.00 0.00 0.00 51.96 50.08 1wot s ALA 22 Cb 0.00 -1.93 -0.14 0.00 0.00 0.00 0.00 23.12 21.05 1wot s ALA 22 CO 0.00 -1.20 0.03 1.33 0.00 0.00 0.00 175.76 175.92 1wot n VAL 23 N 4.65 1.50 -2.47 0.00 0.24 -1.00 -3.71 118.33 117.54 1wot n VAL 23 Ca -0.14 0.00 -0.39 0.00 -2.04 0.00 0.00 64.34 61.78 1wot n VAL 23 Cb 0.44 -2.13 -0.02 0.00 -1.47 0.00 0.00 33.84 30.66 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 -2.37 3.53 -0.57 7.34 1.81 -1.25 -4.93 118.95 122.51 1wot s ARG 24 Ca -0.26 -1.34 -0.22 0.00 -1.72 0.00 0.00 55.73 52.19 1wot s ARG 24 Cb 0.06 -5.38 0.06 0.00 -0.45 0.00 0.00 34.95 29.24 1wot s ARG 24 CO 0.48 -2.49 0.84 0.14 -0.68 0.00 0.00 175.30 173.58 1wot s VAL 25 N 5.75 4.55 0.06 3.52 -7.23 -1.26 -3.53 120.40 122.26 1wot s VAL 25 Ca 0.53 -0.21 -0.17 0.00 -1.81 0.00 0.00 61.98 60.33 1wot s VAL 25 Cb 0.01 -4.50 0.03 0.00 0.56 0.00 0.00 36.38 32.47 1wot s VAL 25 CO -0.01 -1.11 0.38 -0.13 -0.31 0.00 0.00 175.10 173.92 1wot s ARG 26 N 3.50 0.93 -0.12 4.82 0.52 -1.22 -4.51 118.95 122.86 1wot s ARG 26 Ca 0.22 -0.48 0.02 0.00 -0.52 0.00 0.00 55.73 54.97 1wot s ARG 26 Cb -0.16 0.41 0.01 0.00 0.52 0.00 0.00 34.95 35.73 1wot s ARG 26 CO 0.14 -0.33 -0.18 0.54 0.02 0.00 0.00 175.30 175.48 1wot s VAL 27 N -2.84 1.77 0.09 3.52 0.11 -1.06 -2.57 120.40 119.43 1wot s VAL 27 Ca -0.03 -0.81 0.09 0.00 -2.93 0.00 0.00 61.98 58.30 1wot s VAL 27 Cb -0.00 -1.59 -0.03 0.00 -1.53 0.00 0.00 36.38 33.23 1wot s VAL 27 CO -0.05 0.49 -0.23 0.72 -3.33 0.00 0.00 175.10 172.70 1wot s PHE 28 N 0.91 1.99 -0.99 1.54 -0.71 -1.23 -0.62 117.98 118.87 1wot s PHE 28 Ca -0.07 -0.40 0.00 0.00 -1.04 0.00 0.00 56.93 55.42 1wot s PHE 28 Cb -0.15 -1.11 0.00 0.00 -1.21 0.00 0.00 43.02 40.55 1wot s PHE 28 CO -0.02 0.22 0.00 0.41 -1.34 0.00 0.00 175.22 174.49 1wot n GLY 29 N 1.23 0.50 0.24 1.99 0.00 -1.26 -4.43 105.19 103.45 1wot n GLY 29 Ca -0.18 -2.22 -0.09 0.00 0.00 0.00 0.00 46.02 43.53 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 0.70 -0.44 1.61 4.64 -1.96 -2.68 113.55 115.43 1wot h SER 30 Ca 0.00 -0.32 0.05 0.00 -0.47 0.00 0.00 61.79 61.05 1wot h SER 30 Cb 0.00 -0.20 -0.02 0.00 -0.31 0.00 0.00 62.40 61.87 1wot h SER 30 CO 0.00 1.02 0.29 0.58 -0.87 0.00 0.00 176.83 177.86 1wot h VAL 31 N 0.54 0.99 -1.01 0.95 2.07 -1.69 0.23 116.25 118.33 1wot h VAL 31 Ca 0.04 -0.13 0.14 0.00 0.82 0.00 0.00 66.70 67.57 1wot h VAL 31 Cb 0.94 0.56 -0.09 0.00 -1.52 0.00 0.00 31.29 31.18 1wot h VAL 31 CO 0.08 0.07 0.63 0.00 0.02 0.00 0.00 177.57 178.37 1wot h ALA 32 N 1.76 1.57 0.00 1.67 0.00 -1.74 0.51 119.26 123.03 1wot h ALA 32 Ca 0.19 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1wot h ALA 32 Cb 0.25 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1wot h ALA 32 CO -0.04 0.15 -0.09 0.00 0.00 0.00 0.00 179.25 179.26 1wot h ARG 33 N 0.93 0.00 0.00 0.00 3.08 -1.09 -3.47 114.38 113.83 1wot h ARG 33 Ca 0.52 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.57 1wot h ARG 33 Cb 0.61 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.66 1wot h ARG 33 CO -0.30 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.01 1wot n GLY 34 N 1.19 1.30 3.16 0.04 0.00 0.18 -5.12 105.19 105.94 1wot n GLY 34 Ca 0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.22 2.64 0.00 1.61 0.41 -0.58 -4.95 118.70 117.62 1wot s GLU 35 Ca 0.00 -0.74 0.00 0.00 -0.41 0.00 0.00 54.97 53.82 1wot s GLU 35 Cb 0.00 -2.04 0.00 0.00 -1.78 0.00 0.00 34.13 30.31 1wot s GLU 35 CO 0.00 0.12 0.00 0.00 -0.49 0.00 0.00 175.26 174.89 1wot n ALA 36 N 3.65 0.00 -0.82 5.21 0.00 -1.26 -1.94 120.51 125.35 1wot n ALA 36 Ca -0.20 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.20 1wot n ALA 36 Cb 0.53 0.00 0.07 0.00 0.00 0.00 0.00 19.45 20.04 1wot n ALA 36 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1wot n ARG 37 N 0.00 -2.66 0.00 0.00 0.00 -1.26 -4.82 116.66 107.92 1wot n ARG 37 Ca 0.00 -0.34 0.15 0.00 -0.00 0.00 0.00 57.85 57.66 1wot n ARG 37 Cb 0.00 -0.44 0.82 0.00 -0.00 0.00 0.00 32.46 32.84 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 -2.88 1.14 -1.10 2.89 1.02 -1.26 -3.16 120.64 117.28 1wot n GLU 38 Ca 0.03 -0.26 0.05 0.00 -0.02 0.00 0.00 57.16 56.96 1wot n GLU 38 Cb 0.14 -1.49 0.09 0.00 -0.02 0.00 0.00 31.44 30.15 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 -0.71 1.23 -4.92 1.62 2.03 -1.26 -4.79 116.55 109.75 1wot n ASP 39 Ca 0.22 -2.68 -0.20 0.00 0.52 0.00 0.00 54.79 52.65 1wot n ASP 39 Cb 0.18 -0.38 -0.02 0.00 -0.72 0.00 0.00 41.12 40.19 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 -2.40 5.65 0.27 1.67 0.15 -1.19 -5.13 113.70 112.73 1wot s SER 40 Ca 0.34 -0.33 0.06 0.00 0.70 0.00 0.00 55.95 56.72 1wot s SER 40 Cb 0.36 -1.14 -0.03 0.00 -1.71 0.00 0.00 66.02 63.51 1wot s SER 40 CO -0.12 -0.37 0.34 -0.62 1.20 0.00 0.00 173.24 173.66 1wot s ASP 41 N -4.07 5.93 -0.21 5.45 2.15 -1.26 -4.89 116.67 119.77 1wot s ASP 41 Ca 0.42 -0.13 -0.02 0.00 0.43 0.00 0.00 52.55 53.25 1wot s ASP 41 Cb -0.08 -1.51 0.00 0.00 -0.30 0.00 0.00 42.92 41.03 1wot s ASP 41 CO 0.29 -0.17 -0.09 -0.22 -0.17 0.00 0.00 175.17 174.80 1wot s LEU 42 N -3.99 2.69 -0.23 -1.34 1.98 -1.26 -4.90 118.68 111.64 1wot s LEU 42 Ca 0.37 -0.50 -0.12 0.00 -2.89 0.00 0.00 54.13 50.99 1wot s LEU 42 Cb -0.08 -1.66 -0.05 0.00 0.66 0.00 0.00 46.19 45.06 1wot s LEU 42 CO 0.28 -0.02 0.22 -1.81 -1.89 0.00 0.00 176.35 173.13 1wot s ASP 43 N 1.41 6.20 -0.08 3.68 1.01 -1.26 0.50 116.67 128.13 1wot s ASP 43 Ca 0.05 0.22 0.01 0.00 0.71 0.00 0.00 52.55 53.54 1wot s ASP 43 Cb -0.14 -2.13 0.02 0.00 1.01 0.00 0.00 42.92 41.67 1wot s ASP 43 CO -0.06 0.04 -0.09 -0.76 0.21 0.00 0.00 175.17 174.51 1wot s LEU 44 N 1.07 1.39 -0.38 1.23 1.02 0.95 -3.49 118.68 120.46 1wot s LEU 44 Ca 0.10 -0.28 -0.14 0.00 0.02 0.00 0.00 54.13 53.83 1wot s LEU 44 Cb -0.14 -0.78 0.00 0.00 0.02 0.00 0.00 46.19 45.29 1wot s LEU 44 CO 0.05 -0.05 0.29 -0.22 0.02 0.00 0.00 176.35 176.44 1wot s LEU 45 N 1.17 4.83 0.20 1.79 1.98 -1.06 -0.41 118.68 127.18 1wot s LEU 45 Ca -0.05 -0.66 0.08 0.00 -2.89 0.00 0.00 54.13 50.60 1wot s LEU 45 Cb -0.14 -2.18 -0.05 0.00 0.66 0.00 0.00 46.19 44.48 1wot s LEU 45 CO -0.02 -0.37 -0.15 0.68 -1.89 0.00 0.00 176.35 174.60 1wot s VAL 46 N 1.75 1.75 -0.15 1.68 -7.23 0.16 -3.39 120.40 114.96 1wot s VAL 46 Ca 0.06 -2.19 0.00 0.00 -1.81 0.00 0.00 61.98 58.05 1wot s VAL 46 Cb -0.18 -2.03 0.02 0.00 0.56 0.00 0.00 36.38 34.75 1wot s VAL 46 CO 0.11 -0.57 -0.15 0.00 -0.31 0.00 0.00 175.10 174.17 1wot s ALA 47 N -2.90 1.95 -0.14 1.32 0.00 -1.23 -2.66 121.76 118.11 1wot s ALA 47 Ca 0.22 -0.97 -0.17 0.00 0.00 0.00 0.00 51.96 51.04 1wot s ALA 47 Cb -0.01 -1.08 -0.04 0.00 0.00 0.00 0.00 23.12 21.99 1wot s ALA 47 CO 0.07 -0.37 0.43 -0.06 0.00 0.00 0.00 175.76 175.83 1wot s PHE 48 N 1.44 3.49 0.16 0.00 0.08 -1.26 -2.37 117.98 119.52 1wot s PHE 48 Ca 0.05 0.80 -0.02 0.00 0.12 0.00 0.00 56.93 57.87 1wot s PHE 48 Cb -0.13 -2.50 0.04 0.00 -0.57 0.00 0.00 43.02 39.86 1wot s PHE 48 CO -0.11 0.17 0.08 0.39 -0.10 0.00 0.00 175.22 175.65 1wot n GLU 49 N 3.73 -1.02 -0.43 0.44 -0.58 -1.22 -4.83 120.64 116.73 1wot n GLU 49 Ca -0.08 -0.14 0.05 0.00 -0.42 0.00 0.00 57.16 56.57 1wot n GLU 49 Cb 0.52 -0.22 0.23 0.00 -0.57 0.00 0.00 31.44 31.39 1wot n GLU 49 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1wot n GLU 50 N -1.60 2.90 -1.63 3.49 1.02 -1.26 -3.83 120.64 119.72 1wot n GLU 50 Ca 0.01 -1.78 -0.02 0.00 -0.02 0.00 0.00 57.16 55.36 1wot n GLU 50 Cb 0.06 -1.76 0.08 0.00 -0.02 0.00 0.00 31.44 29.80 1wot n GLU 50 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wot n GLY 51 N 0.64 3.40 3.25 0.62 0.00 -1.26 -5.06 105.19 106.78 1wot n GLY 51 Ca 0.16 -1.38 -0.15 0.00 0.00 0.00 0.00 46.02 44.65 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 -2.44 1.07 0.30 1.61 1.81 -1.25 -5.07 118.95 114.98 1wot s ARG 52 Ca 0.37 -1.43 0.04 0.00 -1.72 0.00 0.00 55.73 52.99 1wot s ARG 52 Cb 0.37 -0.68 -0.06 0.00 -0.45 0.00 0.00 34.95 34.14 1wot s ARG 52 CO -0.07 0.09 0.04 0.95 -0.68 0.00 0.00 175.30 175.63 1wot s THR 53 N -3.17 1.14 0.44 0.02 -4.23 -1.26 -4.99 115.64 103.60 1wot s THR 53 Ca 0.16 -2.01 0.10 0.00 -1.18 0.00 0.00 61.69 58.76 1wot s THR 53 Cb 0.01 -2.69 0.25 0.00 1.34 0.00 0.00 72.50 71.41 1wot s THR 53 CO 0.01 -0.07 2.06 0.25 -0.54 0.00 0.00 174.62 176.33 1wot h LEU 54 N 2.20 0.27 -0.77 4.79 7.12 -2.02 -1.26 115.31 125.65 1wot h LEU 54 Ca -0.40 -0.02 0.10 0.00 0.13 0.00 0.00 57.88 57.69 1wot h LEU 54 Cb 1.24 -0.07 -0.07 0.00 -0.53 0.00 0.00 40.66 41.23 1wot h LEU 54 CO 0.68 0.24 0.41 0.25 -0.13 0.00 0.00 178.44 179.89 1wot h LEU 55 N 0.31 0.55 -0.56 2.25 7.12 -1.99 0.24 115.31 123.24 1wot h LEU 55 Ca 0.08 0.06 -0.15 0.00 0.13 0.00 0.00 57.88 58.00 1wot h LEU 55 Cb 0.05 -0.04 -0.01 0.00 -0.53 0.00 0.00 40.66 40.13 1wot h LEU 55 CO -0.01 0.31 -0.49 -0.78 -0.13 0.00 0.00 178.44 177.34 1wot h ASP 56 N 0.68 0.65 0.11 1.25 1.82 -1.64 0.58 116.42 119.87 1wot h ASP 56 Ca 0.38 -0.32 0.00 0.00 -0.39 0.00 0.00 57.03 56.70 1wot h ASP 56 Cb 0.39 -0.18 -0.01 0.00 0.68 0.00 0.00 39.33 40.20 1wot h ASP 56 CO -0.27 1.03 -0.11 0.45 -1.61 0.00 0.00 179.24 178.73 1wot h HIS 57 N 0.47 -0.28 -0.58 0.28 3.86 -0.30 0.77 115.15 119.37 1wot h HIS 57 Ca 0.02 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.13 1wot h HIS 57 Cb 1.02 0.11 -0.02 0.00 1.06 0.00 0.00 27.41 29.58 1wot h HIS 57 CO 0.04 -0.17 -0.04 0.00 0.86 0.00 0.00 177.93 178.63 1wot h ALA 58 N 0.63 0.83 -0.36 2.45 0.00 -0.58 -1.63 119.26 120.60 1wot h ALA 58 Ca 0.00 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.56 1wot h ALA 58 Cb 0.23 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1wot h ALA 58 CO -0.03 0.67 0.09 0.00 0.00 0.00 0.00 179.25 179.98 1wot h ARG 59 N 0.95 0.53 -0.16 0.00 2.47 -0.40 -0.87 114.38 116.90 1wot h ARG 59 Ca 0.16 -0.08 -0.15 0.00 -1.26 0.00 0.00 59.98 58.65 1wot h ARG 59 Cb 0.60 -0.09 -0.01 0.00 -1.65 0.00 0.00 29.97 28.82 1wot h ARG 59 CO 0.04 0.48 -0.54 1.25 0.56 0.00 0.00 179.97 181.75 1wot h LEU 60 N 0.52 0.51 -0.83 3.04 6.46 0.10 -2.43 115.31 122.68 1wot h LEU 60 Ca 0.12 -0.27 -0.09 0.00 -0.12 0.00 0.00 57.88 57.52 1wot h LEU 60 Cb 0.19 -0.15 -0.02 0.00 -0.73 0.00 0.00 40.66 39.96 1wot h LEU 60 CO -0.00 0.95 -0.12 0.07 -0.62 0.00 0.00 178.44 178.72 1wot h LYS 61 N 0.36 0.76 -0.05 1.25 5.09 -0.34 -0.62 116.57 123.02 1wot h LYS 61 Ca 0.01 -0.25 -0.07 0.00 0.09 0.00 0.00 60.65 60.42 1wot h LYS 61 Cb 1.06 -0.06 -0.01 0.00 0.10 0.00 0.00 32.23 33.32 1wot h LYS 61 CO 0.10 0.84 -0.31 -0.07 -2.09 0.00 0.00 179.45 177.92 1wot h LEU 62 N 0.68 0.09 -0.10 7.07 4.07 -0.98 0.19 115.31 126.34 1wot h LEU 62 Ca 0.12 -0.03 -0.11 0.00 0.08 0.00 0.00 57.88 57.94 1wot h LEU 62 Cb 0.59 -0.02 0.00 0.00 1.08 0.00 0.00 40.66 42.31 1wot h LEU 62 CO 0.04 0.39 -0.35 0.00 -1.08 0.00 0.00 178.44 177.44 1wot h ALA 63 N 1.61 0.18 -0.60 1.53 0.00 -0.89 -2.00 119.26 119.09 1wot h ALA 63 Ca 0.01 -0.44 -0.05 0.00 0.00 0.00 0.00 54.91 54.42 1wot h ALA 63 Cb 0.59 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1wot h ALA 63 CO 0.04 0.25 0.16 -0.07 0.00 0.00 0.00 179.25 179.63 1wot h LEU 64 N -0.03 0.90 -1.34 0.00 3.38 -0.82 0.12 115.31 117.52 1wot h LEU 64 Ca -0.02 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.73 1wot h LEU 64 Cb 0.98 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.46 1wot h LEU 64 CO 0.07 0.89 0.38 -0.33 0.09 0.00 0.00 178.44 179.54 1wot h GLU 65 N 0.87 0.82 0.03 1.13 5.08 -0.62 1.34 114.58 123.24 1wot h GLU 65 Ca 0.19 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1wot h GLU 65 Cb 0.33 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.40 1wot h GLU 65 CO -0.00 0.57 -0.02 0.78 -1.00 0.00 0.00 179.01 179.34 1wot h GLY 66 N 0.87 -0.05 0.90 -3.84 0.00 -0.81 1.59 103.07 101.73 1wot h GLY 66 Ca 0.22 0.02 -0.03 0.00 0.00 0.00 0.00 47.33 47.54 1wot h GLY 66 CO -0.04 -0.02 0.08 1.41 0.00 0.00 0.00 176.54 177.97 1wot h LEU 67 N -0.73 0.47 0.00 3.11 4.07 -0.55 -2.17 115.31 119.51 1wot h LEU 67 Ca -0.00 -0.22 0.00 0.00 0.08 0.00 0.00 57.88 57.73 1wot h LEU 67 Cb 0.65 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.26 1wot h LEU 67 CO 0.01 0.57 -0.10 0.18 -1.08 0.00 0.00 178.44 178.02 1wot n LEU 68 N -4.66 0.60 -1.34 1.67 4.32 0.46 -4.88 117.00 113.17 1wot n LEU 68 Ca -0.02 0.49 -0.11 0.00 -0.02 0.00 0.00 56.01 56.35 1wot n LEU 68 Cb 0.18 -0.34 -0.05 0.00 -1.62 0.00 0.00 43.42 41.60 1wot n LEU 68 CO 0.37 -0.11 -0.10 0.61 -1.22 0.00 0.00 177.39 176.94 1wot n GLY 69 N 1.37 0.99 3.19 -0.72 0.00 0.54 -4.86 105.19 105.69 1wot n GLY 69 Ca 0.06 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.98 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 -1.93 0.11 0.31 1.61 -7.23 -0.75 -4.96 120.40 107.56 1wot s VAL 70 Ca 0.00 -1.74 -0.29 0.00 -1.81 0.00 0.00 61.98 58.14 1wot s VAL 70 Cb 0.00 -1.91 -0.13 0.00 0.56 0.00 0.00 36.38 34.91 1wot s VAL 70 CO 0.00 -0.49 1.30 0.54 -0.31 0.00 0.00 175.10 176.14 1wot n ARG 71 N -0.10 2.04 -4.35 4.82 1.74 -1.26 -4.18 116.66 115.37 1wot n ARG 71 Ca -0.07 0.72 -0.19 0.00 -0.77 0.00 0.00 57.85 57.54 1wot n ARG 71 Cb 0.63 -2.30 -0.15 0.00 -1.02 0.00 0.00 32.46 29.62 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 -0.81 0.70 -0.24 1.55 1.01 -1.26 -4.11 120.40 117.23 1wot s VAL 72 Ca 0.59 -0.37 0.02 0.00 0.00 0.00 0.00 61.98 62.22 1wot s VAL 72 Cb -0.60 -0.59 0.05 0.00 0.00 0.00 0.00 36.38 35.25 1wot s VAL 72 CO 0.59 0.20 -0.11 -0.62 0.00 0.00 0.00 175.10 175.16 1wot s ASP 73 N -0.15 4.05 -0.03 3.32 -1.08 0.18 -4.92 116.67 118.05 1wot s ASP 73 Ca 0.03 -1.21 -0.02 0.00 -0.52 0.00 0.00 52.55 50.82 1wot s ASP 73 Cb -0.04 -1.42 -0.04 0.00 -1.46 0.00 0.00 42.92 39.96 1wot s ASP 73 CO -0.00 -0.18 0.13 -0.63 0.52 0.00 0.00 175.17 175.02 1wot s ILE 74 N 1.22 5.16 0.02 4.11 1.01 -1.26 -0.04 121.20 131.42 1wot s ILE 74 Ca -0.06 -0.20 0.02 0.00 0.00 0.00 0.00 60.65 60.42 1wot s ILE 74 Cb -0.19 -3.36 -0.02 0.00 0.01 0.00 0.00 42.46 38.91 1wot s ILE 74 CO -0.06 0.39 -0.07 -0.69 0.00 0.00 0.00 174.94 174.50 1wot s VAL 75 N -1.22 0.52 -0.16 2.92 1.01 0.45 -4.91 120.40 119.00 1wot s VAL 75 Ca 0.23 -0.70 -0.05 0.00 0.00 0.00 0.00 61.98 61.47 1wot s VAL 75 Cb -0.12 -0.52 -0.03 0.00 0.00 0.00 0.00 36.38 35.71 1wot s VAL 75 CO 0.14 -0.14 -0.02 -0.94 0.00 0.00 0.00 175.10 174.14 1wot s SER 76 N -0.92 4.99 0.30 3.32 1.04 -1.25 -0.66 113.70 120.51 1wot s SER 76 Ca -0.04 -0.08 0.06 0.00 0.48 0.00 0.00 55.95 56.37 1wot s SER 76 Cb -0.06 -1.82 0.80 0.00 0.10 0.00 0.00 66.02 65.03 1wot s SER 76 CO 0.00 0.17 1.71 -0.33 0.98 0.00 0.00 173.24 175.78 1wot h GLU 77 N 6.68 0.47 0.00 4.02 3.07 -1.89 1.65 114.58 128.58 1wot h GLU 77 Ca -0.32 -0.03 -0.01 0.00 -0.50 0.00 0.00 59.36 58.50 1wot h GLU 77 Cb 1.19 -0.11 -0.00 0.00 -0.84 0.00 0.00 28.75 28.99 1wot h GLU 77 CO 0.65 0.31 -0.05 0.07 -1.40 0.00 0.00 179.01 178.59 1wot h ARG 78 N 0.48 0.00 0.00 2.33 0.11 -1.94 -0.74 114.38 114.62 1wot h ARG 78 Ca 0.60 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.68 1wot h ARG 78 Cb 1.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.21 1wot h ARG 78 CO -0.50 0.05 -1.31 0.41 0.10 0.00 0.00 179.97 178.72 1wot n GLY 79 N -0.91 -1.15 3.28 0.08 0.00 0.52 -4.95 105.19 102.08 1wot n GLY 79 Ca -0.02 -0.45 -0.27 0.00 0.00 0.00 0.00 46.02 45.28 1wot n GLY 79 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wot n LEU 80 N -2.07 0.00 -4.89 0.99 4.77 0.12 -4.94 117.00 110.98 1wot n LEU 80 Ca 0.00 -1.16 -0.20 0.00 -0.03 0.00 0.00 56.01 54.62 1wot n LEU 80 Cb 0.47 -0.91 -0.03 0.00 -2.33 0.00 0.00 43.42 40.63 1wot n LEU 80 CO 0.42 -1.75 -0.03 0.00 -1.33 0.00 0.00 177.39 174.70 1wot s ALA 81 N -3.42 3.99 0.01 -1.18 0.00 -1.26 -4.94 121.76 114.95 1wot s ALA 81 Ca 0.65 -1.65 -0.20 0.00 0.00 0.00 0.00 51.96 50.76 1wot s ALA 81 Cb -0.04 -1.27 -0.22 0.00 0.00 0.00 0.00 23.12 21.59 1wot s ALA 81 CO 0.48 -0.05 1.13 -1.00 0.00 0.00 0.00 175.76 176.33 1wot h PRO 82 N 1.11 0.42 0.00 0.00 0.13 -1.98 0.68 132.00 132.36 1wot h PRO 82 Ca -0.44 -0.41 -0.12 0.00 -0.87 0.00 0.00 66.00 64.16 1wot h PRO 82 Cb 1.26 0.11 -0.02 0.00 0.13 0.00 0.00 31.00 32.48 1wot h PRO 82 CO 0.56 1.06 -0.59 0.07 -0.23 0.00 0.00 178.00 178.88 1wot h ARG 83 N -0.08 0.00 0.20 0.86 0.11 -2.01 -3.05 114.38 110.41 1wot h ARG 83 Ca -0.06 0.00 -0.34 0.00 0.10 0.00 0.00 59.98 59.69 1wot h ARG 83 Cb 1.23 0.00 0.02 0.00 1.11 0.00 0.00 29.97 32.32 1wot h ARG 83 CO 0.11 0.59 -1.62 1.25 0.10 0.00 0.00 179.97 180.40 1wot h LEU 84 N 0.00 0.66 -0.35 0.08 5.85 -1.97 -3.29 115.31 116.29 1wot h LEU 84 Ca -0.01 -0.93 0.07 0.00 0.84 0.00 0.00 57.88 57.86 1wot h LEU 84 Cb 1.35 -0.22 -0.07 0.00 0.37 0.00 0.00 40.66 42.09 1wot h LEU 84 CO 0.08 1.74 -0.10 -0.09 -0.34 0.00 0.00 178.44 179.73 1wot h ARG 85 N 0.06 -0.01 -0.95 1.25 2.43 0.34 0.28 114.38 117.79 1wot h ARG 85 Ca -0.31 0.00 0.15 0.00 -0.81 0.00 0.00 59.98 59.01 1wot h ARG 85 Cb 2.08 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 31.55 1wot h ARG 85 CO 0.20 -0.01 0.60 0.93 -1.51 0.00 0.00 179.97 180.18 1wot h GLU 86 N -0.01 0.76 -0.13 0.20 5.08 -1.66 0.70 114.58 119.52 1wot h GLU 86 Ca 0.17 -0.05 -0.16 0.00 -1.00 0.00 0.00 59.36 58.32 1wot h GLU 86 Cb 0.27 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 1wot h GLU 86 CO -0.37 0.51 -0.60 0.37 -1.00 0.00 0.00 179.01 177.91 1wot h GLN 87 N 0.79 0.43 -0.11 2.33 4.15 -1.00 -2.15 115.11 119.55 1wot h GLN 87 Ca 0.49 -0.29 -0.16 0.00 0.77 0.00 0.00 58.65 59.46 1wot h GLN 87 Cb 0.70 0.04 -0.01 0.00 0.21 0.00 0.00 27.48 28.42 1wot h GLN 87 CO -0.25 0.90 -0.61 0.28 -1.93 0.00 0.00 178.83 177.22 1wot h VAL 88 N 0.32 1.36 0.13 2.39 2.07 0.23 0.14 116.25 122.90 1wot h VAL 88 Ca -0.01 -1.94 -0.01 0.00 0.82 0.00 0.00 66.70 65.56 1wot h VAL 88 Cb 1.14 1.95 0.00 0.00 -1.52 0.00 0.00 31.29 32.86 1wot h VAL 88 CO 0.11 0.59 -0.06 -0.07 0.02 0.00 0.00 177.57 178.15 1wot h LEU 89 N 0.27 -0.15 -0.59 2.57 3.38 0.41 2.02 115.31 123.21 1wot h LEU 89 Ca -0.01 -0.17 -0.09 0.00 0.09 0.00 0.00 57.88 57.70 1wot h LEU 89 Cb 1.13 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.90 1wot h LEU 89 CO 0.10 0.08 0.02 0.08 0.09 0.00 0.00 178.44 178.81 1wot h ARG 90 N -0.39 1.04 0.30 1.13 0.11 -1.37 -3.23 114.38 111.96 1wot h ARG 90 Ca -0.02 -0.32 -0.01 0.00 0.10 0.00 0.00 59.98 59.73 1wot h ARG 90 Cb 0.31 -0.10 0.00 0.00 1.11 0.00 0.00 29.97 31.30 1wot h ARG 90 CO 0.03 1.01 -0.14 0.93 0.10 0.00 0.00 179.97 181.90 1wot h GLU 91 N 0.93 -0.38 -5.93 0.08 4.39 -0.60 -3.45 114.58 109.63 1wot h GLU 91 Ca 0.17 0.03 -0.55 0.00 0.34 0.00 0.00 59.36 59.34 1wot h GLU 91 Cb 0.53 0.09 0.23 0.00 -0.10 0.00 0.00 28.75 29.50 1wot h GLU 91 CO 0.03 -0.05 -1.71 0.00 -1.16 0.00 0.00 179.01 176.12 1wot n ALA 92 N -2.58 -5.02 -3.53 3.43 0.00 0.68 -4.69 120.51 108.81 1wot n ALA 92 Ca -0.08 -0.56 -0.12 0.00 0.00 0.00 0.00 53.44 52.68 1wot n ALA 92 Cb 0.26 -1.18 -0.12 0.00 0.00 0.00 0.00 19.45 18.41 1wot n ALA 92 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1wot s ILE 93 N -1.98 -0.02 -0.30 0.00 -4.36 0.21 -4.90 121.20 109.84 1wot s ILE 93 Ca 0.43 0.09 -0.29 0.00 -0.26 0.00 0.00 60.65 60.61 1wot s ILE 93 Cb -0.24 -0.43 -0.00 0.00 1.25 0.00 0.00 42.46 43.05 1wot s ILE 93 CO 0.79 0.04 1.35 -2.16 0.24 0.00 0.00 174.94 175.19 1wot s PRO 94 N 0.90 3.86 0.00 0.37 0.04 -1.26 -2.56 135.00 136.35 1wot s PRO 94 Ca -0.06 1.26 0.07 0.00 0.04 0.00 0.00 61.00 62.30 1wot s PRO 94 Cb -0.07 -3.91 0.40 0.00 0.04 0.00 0.00 34.50 30.95 1wot s PRO 94 CO -0.06 -1.19 0.86 -0.11 0.04 0.00 0.00 177.00 176.54