#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 1.89 -0.30 1.61 0.01 -1.26 -5.06 113.70 110.58 1wot s SER -1 Ca 0.00 -0.37 -0.09 0.00 1.31 0.00 0.00 55.95 56.80 1wot s SER -1 Cb 0.00 -0.11 0.19 0.00 0.21 0.00 0.00 66.02 66.31 1wot s SER -1 CO 0.00 -0.32 0.99 -1.38 0.41 0.00 0.00 173.24 172.94 1wot s HIS 0 N 2.18 -0.64 -0.33 2.43 0.00 -1.26 -5.11 115.29 112.57 1wot s HIS 0 Ca 0.03 0.33 -0.09 0.00 -3.00 0.00 0.00 55.06 52.33 1wot s HIS 0 Cb -0.15 0.11 0.20 0.00 -4.00 0.00 0.00 32.58 28.74 1wot s HIS 0 CO -0.08 -0.38 1.08 1.41 -1.00 0.00 0.00 174.74 175.77 1wot s MET 1 N 2.78 0.16 0.18 -0.38 0.00 -1.26 -4.72 119.30 116.06 1wot s MET 1 Ca 0.24 -0.09 0.01 0.00 0.00 0.00 0.00 55.69 55.84 1wot s MET 1 Cb -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 34.83 34.78 1wot s MET 1 CO -0.22 -0.22 0.35 -0.51 0.00 0.00 0.00 175.02 174.41 1wot s ASP 2 N 1.67 6.36 0.20 1.11 1.01 -1.26 -4.93 116.67 120.83 1wot s ASP 2 Ca 0.17 0.30 -0.11 0.00 0.71 0.00 0.00 52.55 53.62 1wot s ASP 2 Cb 0.06 -1.96 0.23 0.00 1.01 0.00 0.00 42.92 42.26 1wot s ASP 2 CO -0.14 -0.00 1.74 -0.07 0.21 0.00 0.00 175.17 176.91 1wot h LEU 3 N 2.04 0.17 -1.20 1.23 -0.00 -1.98 1.11 115.31 116.68 1wot h LEU 3 Ca -0.48 0.07 0.01 0.00 -0.00 0.00 0.00 57.88 57.49 1wot h LEU 3 Cb 1.19 0.06 -0.04 0.00 -0.00 0.00 0.00 40.66 41.87 1wot h LEU 3 CO 0.68 0.12 0.54 -0.33 -0.00 0.00 0.00 178.44 179.45 1wot h GLU 4 N 0.36 1.06 0.00 1.13 5.08 -2.01 -1.37 114.58 118.83 1wot h GLU 4 Ca 0.27 -0.06 -0.17 0.00 -1.00 0.00 0.00 59.36 58.40 1wot h GLU 4 Cb 0.33 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 29.32 1wot h GLU 4 CO -0.29 0.70 -0.82 1.15 -1.00 0.00 0.00 179.01 178.75 1wot h THR 5 N 1.09 1.57 -0.99 1.13 2.02 -1.33 -2.98 112.91 113.43 1wot h THR 5 Ca 0.31 -2.76 0.13 0.00 0.77 0.00 0.00 66.41 64.85 1wot h THR 5 Cb -0.09 2.50 -0.08 0.00 -1.74 0.00 0.00 68.15 68.73 1wot h THR 5 CO -0.07 0.79 0.62 -0.07 0.37 0.00 0.00 175.52 177.16 1wot h LEU 6 N 0.02 0.88 -0.08 2.58 -0.00 0.23 0.51 115.31 119.44 1wot h LEU 6 Ca -0.01 0.05 -0.20 0.00 -0.00 0.00 0.00 57.88 57.72 1wot h LEU 6 Cb 1.45 -0.13 0.01 0.00 -0.00 0.00 0.00 40.66 41.99 1wot h LEU 6 CO 0.11 0.46 -0.72 0.03 -0.00 0.00 0.00 178.44 178.33 1wot h ARG 7 N 0.94 0.63 0.15 1.13 2.47 -1.46 0.39 114.38 118.63 1wot h ARG 7 Ca 0.49 -0.57 0.00 0.00 -1.26 0.00 0.00 59.98 58.65 1wot h ARG 7 Cb 0.53 0.13 -0.01 0.00 -1.65 0.00 0.00 29.97 28.98 1wot h ARG 7 CO -0.26 1.18 -0.13 0.00 0.56 0.00 0.00 179.97 181.33 1wot h ALA 8 N 0.46 -0.26 -0.22 0.04 0.00 -1.02 0.32 119.26 118.58 1wot h ALA 8 Ca -0.07 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.72 1wot h ALA 8 Cb 1.37 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.32 1wot h ALA 8 CO 0.15 -0.66 -0.23 0.07 0.00 0.00 0.00 179.25 178.57 1wot h ARG 9 N -0.29 0.41 -0.16 0.00 0.11 -0.12 -2.24 114.38 112.09 1wot h ARG 9 Ca -0.00 -0.14 -0.01 0.00 0.10 0.00 0.00 59.98 59.93 1wot h ARG 9 Cb 0.27 -0.03 -0.01 0.00 1.11 0.00 0.00 29.97 31.31 1wot h ARG 9 CO -0.02 0.62 0.07 0.00 0.10 0.00 0.00 179.97 180.73 1wot h ARG 10 N 0.37 0.23 -0.38 0.08 3.08 -0.26 1.42 114.38 118.92 1wot h ARG 10 Ca 0.06 -0.04 0.01 0.00 0.07 0.00 0.00 59.98 60.08 1wot h ARG 10 Cb 0.60 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.59 1wot h ARG 10 CO 0.04 0.30 0.23 0.93 -1.07 0.00 0.00 179.97 180.40 1wot h GLU 11 N 0.11 0.45 -0.22 0.04 5.08 -0.19 0.79 114.58 120.63 1wot h GLU 11 Ca 0.05 -0.03 -0.15 0.00 -1.00 0.00 0.00 59.36 58.24 1wot h GLU 11 Cb 0.15 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1wot h GLU 11 CO -0.01 0.30 -0.48 0.00 -1.00 0.00 0.00 179.01 177.82 1wot h ALA 12 N 1.16 0.75 -0.27 3.43 0.00 -1.23 -2.42 119.26 120.69 1wot h ALA 12 Ca 0.15 -0.48 -0.08 0.00 0.00 0.00 0.00 54.91 54.50 1wot h ALA 12 Cb -0.01 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1wot h ALA 12 CO -0.06 0.67 -0.19 0.28 0.00 0.00 0.00 179.25 179.95 1wot h VAL 13 N 0.47 1.25 -0.58 0.00 2.07 0.26 -1.57 116.25 118.15 1wot h VAL 13 Ca 0.02 -1.14 -0.07 0.00 0.82 0.00 0.00 66.70 66.33 1wot h VAL 13 Cb 1.01 1.25 -0.02 0.00 -1.52 0.00 0.00 31.29 32.01 1wot h VAL 13 CO 0.09 0.37 0.10 -0.07 0.02 0.00 0.00 177.57 178.08 1wot h LEU 14 N 0.44 0.92 -0.35 2.57 -0.00 0.86 1.80 115.31 121.54 1wot h LEU 14 Ca 0.07 -0.26 -0.02 0.00 -0.00 0.00 0.00 57.88 57.68 1wot h LEU 14 Cb 0.58 -0.24 -0.02 0.00 -0.00 0.00 0.00 40.66 40.98 1wot h LEU 14 CO 0.04 0.95 0.14 0.28 -0.00 0.00 0.00 178.44 179.85 1wot h SER 15 N 0.86 0.48 0.02 -0.43 0.02 -1.00 0.14 113.55 113.64 1wot h SER 15 Ca 0.18 -0.16 -0.21 0.00 -0.84 0.00 0.00 61.79 60.76 1wot h SER 15 Cb 0.41 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.83 1wot h SER 15 CO 0.01 0.51 -0.77 0.17 -1.14 0.00 0.00 176.83 175.61 1wot h LEU 16 N 0.42 0.76 -1.29 5.07 8.10 -1.07 -2.70 115.31 124.61 1wot h LEU 16 Ca 0.12 -0.50 0.03 0.00 0.11 0.00 0.00 57.88 57.63 1wot h LEU 16 Cb 0.18 -0.23 -0.04 0.00 -0.44 0.00 0.00 40.66 40.13 1wot h LEU 16 CO -0.01 1.28 0.50 0.00 -4.11 0.00 0.00 178.44 176.10 1wot h ALA 18 N 1.56 0.23 0.00 0.00 0.00 -0.58 0.38 119.26 120.84 1wot h ALA 18 Ca 0.30 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1wot h ALA 18 Cb 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1wot h ALA 18 CO -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 179.25 179.02 1wot h ARG 19 N 0.10 0.00 -0.13 0.00 -0.00 -0.96 -2.26 114.38 111.12 1wot h ARG 19 Ca 0.06 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.54 1wot h ARG 19 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.21 1wot h ARG 19 CO -0.00 0.00 0.00 0.72 0.00 0.00 0.00 179.97 180.69 1wot n HIS 20 N -2.85 0.17 -1.63 3.04 8.25 0.42 -4.89 115.22 117.72 1wot n HIS 20 Ca 0.02 -0.08 0.00 0.00 -0.26 0.00 0.00 57.72 57.40 1wot n HIS 20 Cb 0.37 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.48 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 1.00 0.74 2.78 -1.41 0.00 -0.85 -4.81 105.19 102.64 1wot n GLY 21 Ca 0.14 -0.36 -0.25 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.95 0.90 -0.16 4.61 0.00 0.13 -3.89 121.76 120.40 1wot s ALA 22 Ca 0.00 -0.38 0.02 0.00 0.00 0.00 0.00 51.96 51.59 1wot s ALA 22 Cb 0.00 -0.92 -0.10 0.00 0.00 0.00 0.00 23.12 22.10 1wot s ALA 22 CO 0.00 -0.70 -0.13 1.33 0.00 0.00 0.00 175.76 176.26 1wot n VAL 23 N 5.08 0.90 -1.33 0.00 0.24 -0.81 -3.86 118.33 118.55 1wot n VAL 23 Ca -0.08 -0.35 -0.25 0.00 -2.04 0.00 0.00 64.34 61.61 1wot n VAL 23 Cb 0.49 -1.04 -0.09 0.00 -1.47 0.00 0.00 33.84 31.73 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 -2.94 2.82 -1.88 7.34 5.12 -1.25 -4.91 116.66 120.96 1wot n ARG 24 Ca -0.28 -1.94 -0.40 0.00 -1.93 0.00 0.00 57.85 53.30 1wot n ARG 24 Cb 0.80 -2.29 -0.03 0.00 -1.16 0.00 0.00 32.46 29.78 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 0.07 3.30 0.05 1.55 -7.23 -1.26 -3.79 120.40 113.09 1wot s VAL 25 Ca 0.64 0.25 -0.16 0.00 -1.81 0.00 0.00 61.98 60.90 1wot s VAL 25 Cb 0.29 -3.55 0.03 0.00 0.56 0.00 0.00 36.38 33.71 1wot s VAL 25 CO -0.08 -0.45 0.36 -0.13 -0.31 0.00 0.00 175.10 174.49 1wot s ARG 26 N 6.65 0.88 -0.20 4.82 0.52 -1.19 -4.65 118.95 125.77 1wot s ARG 26 Ca 0.82 -0.46 0.02 0.00 -0.52 0.00 0.00 55.73 55.58 1wot s ARG 26 Cb -0.20 0.39 0.03 0.00 0.52 0.00 0.00 34.95 35.69 1wot s ARG 26 CO 0.28 -0.30 -0.16 0.54 0.02 0.00 0.00 175.30 175.68 1wot s VAL 27 N -2.62 2.05 0.08 3.52 0.11 -0.99 -3.07 120.40 119.48 1wot s VAL 27 Ca -0.04 -1.15 0.09 0.00 -2.93 0.00 0.00 61.98 57.95 1wot s VAL 27 Cb -0.01 -1.96 -0.03 0.00 -1.53 0.00 0.00 36.38 32.85 1wot s VAL 27 CO -0.04 0.34 -0.23 0.72 -3.33 0.00 0.00 175.10 172.56 1wot s PHE 28 N 1.25 2.00 0.00 1.54 -0.12 -1.18 -0.09 117.98 121.38 1wot s PHE 28 Ca 0.00 -0.39 0.00 0.00 -0.05 0.00 0.00 56.93 56.49 1wot s PHE 28 Cb -0.15 -1.14 0.00 0.00 -0.63 0.00 0.00 43.02 41.09 1wot s PHE 28 CO -0.10 0.18 0.00 0.41 -0.05 0.00 0.00 175.22 175.66 1wot n GLY 29 N 1.42 -0.19 0.28 1.99 0.00 -1.26 -4.31 105.19 103.12 1wot n GLY 29 Ca -0.18 -2.22 0.02 0.00 0.00 0.00 0.00 46.02 43.64 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 0.41 -0.43 1.61 4.64 -1.94 -0.98 113.55 116.87 1wot h SER 30 Ca 0.00 -0.04 0.03 0.00 -0.47 0.00 0.00 61.79 61.30 1wot h SER 30 Cb 0.00 -0.11 -0.02 0.00 -0.31 0.00 0.00 62.40 61.96 1wot h SER 30 CO 0.00 0.41 0.29 0.58 -0.87 0.00 0.00 176.83 177.23 1wot h VAL 31 N 0.45 1.05 -0.97 0.95 2.07 -1.45 0.15 116.25 118.51 1wot h VAL 31 Ca 0.11 -0.17 0.11 0.00 0.82 0.00 0.00 66.70 67.57 1wot h VAL 31 Cb 0.15 0.52 -0.08 0.00 -1.52 0.00 0.00 31.29 30.36 1wot h VAL 31 CO -0.01 0.09 0.62 0.00 0.02 0.00 0.00 177.57 178.29 1wot h ALA 32 N 1.75 1.57 0.00 1.67 0.00 -1.41 0.37 119.26 123.21 1wot h ALA 32 Ca 0.17 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1wot h ALA 32 Cb 0.08 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.66 1wot h ALA 32 CO -0.04 0.21 -0.05 0.00 0.00 0.00 0.00 179.25 179.37 1wot h ARG 33 N 0.96 0.00 0.00 0.00 2.47 -1.11 -3.47 114.38 113.23 1wot h ARG 33 Ca 0.46 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.18 1wot h ARG 33 Cb 0.46 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.78 1wot h ARG 33 CO -0.23 0.00 0.00 0.41 0.56 0.00 0.00 179.97 180.71 1wot n GLY 34 N 1.19 1.59 3.12 0.04 0.00 0.13 -5.10 105.19 106.16 1wot n GLY 34 Ca 0.04 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.45 2.30 -0.30 1.61 2.56 -0.25 -4.95 118.70 119.21 1wot s GLU 35 Ca 0.00 -0.63 -0.14 0.00 0.00 0.00 0.00 54.97 54.20 1wot s GLU 35 Cb 0.00 -1.81 0.18 0.00 2.00 0.00 0.00 34.13 34.50 1wot s GLU 35 CO 0.00 0.11 1.10 0.00 -0.56 0.00 0.00 175.26 175.91 1wot s ALA 36 N 0.47 -3.84 1.00 6.30 0.00 -1.26 -1.28 121.76 123.15 1wot s ALA 36 Ca -0.16 1.37 -0.17 0.00 0.00 0.00 0.00 51.96 53.00 1wot s ALA 36 Cb -0.16 -2.68 -0.14 0.00 0.00 0.00 0.00 23.12 20.14 1wot s ALA 36 CO 0.06 -1.74 -0.76 -2.13 0.00 0.00 0.00 175.76 171.20 1wot n ARG 37 N 5.33 -0.01 0.00 0.00 3.00 -1.26 -4.80 116.66 118.91 1wot n ARG 37 Ca -0.01 -0.00 0.15 0.00 -0.00 0.00 0.00 57.85 57.99 1wot n ARG 37 Cb 0.56 -1.04 0.78 0.00 0.00 0.00 0.00 32.46 32.76 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 2.30 1.13 0.00 -0.14 -0.58 -1.26 -2.97 120.64 119.13 1wot n GLU 38 Ca -0.02 -0.30 0.00 0.00 -0.42 0.00 0.00 57.16 56.42 1wot n GLU 38 Cb 0.56 -1.49 0.00 0.00 -0.57 0.00 0.00 31.44 29.94 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 -0.67 1.27 -4.99 1.62 2.03 -1.26 -4.92 116.55 109.62 1wot n ASP 39 Ca 0.21 -1.54 -0.19 0.00 0.52 0.00 0.00 54.79 53.79 1wot n ASP 39 Cb 0.20 0.00 0.06 0.00 -0.72 0.00 0.00 41.12 40.66 1wot n ASP 39 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1wot s SER 40 N -0.54 5.14 0.47 1.67 0.01 -1.16 -5.11 113.70 114.19 1wot s SER 40 Ca 0.00 -0.70 0.06 0.00 1.31 0.00 0.00 55.95 56.62 1wot s SER 40 Cb 0.00 0.05 0.02 0.00 0.21 0.00 0.00 66.02 66.30 1wot s SER 40 CO 0.00 -1.27 0.65 1.51 0.41 0.00 0.00 173.24 174.54 1wot s ASP 41 N -4.61 5.50 -0.20 2.44 1.47 -1.26 -4.73 116.67 115.28 1wot s ASP 41 Ca 0.61 -0.30 -0.02 0.00 1.18 0.00 0.00 52.55 54.02 1wot s ASP 41 Cb -0.07 -0.69 0.00 0.00 -0.34 0.00 0.00 42.92 41.83 1wot s ASP 41 CO 0.38 -0.92 -0.11 -0.22 0.68 0.00 0.00 175.17 174.98 1wot s LEU 42 N -4.51 2.57 -0.40 2.11 2.96 -1.26 -4.90 118.68 115.25 1wot s LEU 42 Ca 0.56 -0.51 -0.24 0.00 -0.22 0.00 0.00 54.13 53.71 1wot s LEU 42 Cb -0.10 -1.63 0.02 0.00 0.50 0.00 0.00 46.19 44.98 1wot s LEU 42 CO 0.35 -0.01 0.84 -1.81 -1.32 0.00 0.00 176.35 174.40 1wot s ASP 43 N 1.39 6.54 -0.07 3.68 1.11 -1.26 -2.21 116.67 125.85 1wot s ASP 43 Ca 0.05 0.26 0.01 0.00 0.18 0.00 0.00 52.55 53.05 1wot s ASP 43 Cb -0.14 -2.42 0.02 0.00 1.07 0.00 0.00 42.92 41.45 1wot s ASP 43 CO -0.08 -0.86 -0.06 -0.22 1.18 0.00 0.00 175.17 175.13 1wot s LEU 44 N 3.36 1.23 -0.32 1.23 2.96 -1.02 -3.11 118.68 123.01 1wot s LEU 44 Ca 0.34 -0.20 -0.11 0.00 -0.22 0.00 0.00 54.13 53.93 1wot s LEU 44 Cb -0.12 -0.63 -0.01 0.00 0.50 0.00 0.00 46.19 45.92 1wot s LEU 44 CO 0.20 -0.08 0.19 -0.22 -1.32 0.00 0.00 176.35 175.13 1wot s LEU 45 N 1.25 4.28 0.11 -0.68 2.96 -1.17 -0.18 118.68 125.24 1wot s LEU 45 Ca -0.05 -0.45 0.02 0.00 -0.22 0.00 0.00 54.13 53.43 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 -0.20 -0.07 0.68 -1.32 0.00 0.00 176.35 175.41 1wot s VAL 46 N 1.67 0.78 -0.16 1.68 -7.23 0.13 -3.17 120.40 114.10 1wot s VAL 46 Ca 0.05 -1.93 0.01 0.00 -1.81 0.00 0.00 61.98 58.30 1wot s VAL 46 Cb -0.17 -1.68 0.02 0.00 0.56 0.00 0.00 36.38 35.11 1wot s VAL 46 CO 0.08 -0.83 -0.17 0.00 -0.31 0.00 0.00 175.10 173.87 1wot s ALA 47 N -3.50 2.03 -0.07 1.32 0.00 -1.26 -1.49 121.76 118.79 1wot s ALA 47 Ca 0.12 -1.01 -0.18 0.00 0.00 0.00 0.00 51.96 50.89 1wot s ALA 47 Cb 0.04 -1.08 -0.05 0.00 0.00 0.00 0.00 23.12 22.04 1wot s ALA 47 CO -0.04 -0.33 0.49 -0.06 0.00 0.00 0.00 175.76 175.83 1wot s PHE 48 N 1.35 3.59 0.33 0.00 0.40 -1.25 -1.92 117.98 120.47 1wot s PHE 48 Ca 0.03 0.98 -0.06 0.00 -0.60 0.00 0.00 56.93 57.29 1wot s PHE 48 Cb -0.13 -2.52 0.08 0.00 0.51 0.00 0.00 43.02 40.96 1wot s PHE 48 CO -0.10 0.29 0.32 -0.85 0.70 0.00 0.00 175.22 175.58 1wot n GLU 49 N 3.16 -1.31 -2.92 0.44 0.28 -1.25 -4.99 120.64 114.04 1wot n GLU 49 Ca -0.08 -0.51 -0.34 0.00 -0.16 0.00 0.00 57.16 56.06 1wot n GLU 49 Cb 0.52 -0.44 -0.07 0.00 1.43 0.00 0.00 31.44 32.88 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 -3.73 4.26 0.00 3.44 8.01 -1.26 -3.74 118.70 125.69 1wot s GLU 50 Ca 0.20 1.03 0.00 0.00 0.01 0.00 0.00 54.97 56.21 1wot s GLU 50 Cb -0.02 -2.48 0.00 0.00 -4.31 0.00 0.00 34.13 27.32 1wot s GLU 50 CO 0.15 0.15 0.00 0.41 0.01 0.00 0.00 175.26 175.98 1wot n GLY 51 N -0.10 0.38 3.94 -1.39 0.00 -1.26 -5.06 105.19 101.70 1wot n GLY 51 Ca 0.04 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.81 1wot n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wot s ARG 52 N -0.90 3.50 0.25 1.61 1.81 -1.25 -5.11 118.95 118.85 1wot s ARG 52 Ca 0.00 -0.33 0.02 0.00 -1.72 0.00 0.00 55.73 53.70 1wot s ARG 52 Cb 0.00 -2.68 -0.04 0.00 -0.45 0.00 0.00 34.95 31.78 1wot s ARG 52 CO 0.00 0.18 0.17 0.95 -0.68 0.00 0.00 175.30 175.93 1wot s THR 53 N -2.25 0.05 0.43 0.02 -4.23 -1.26 -5.03 115.64 103.36 1wot s THR 53 Ca 0.40 -2.00 0.11 0.00 -1.18 0.00 0.00 61.69 59.02 1wot s THR 53 Cb -0.10 -2.51 0.30 0.00 1.34 0.00 0.00 72.50 71.54 1wot s THR 53 CO 0.35 0.00 2.01 -0.07 -0.54 0.00 0.00 174.62 176.37 1wot h LEU 54 N 2.45 0.40 -0.96 4.79 -0.00 -1.99 0.35 115.31 120.33 1wot h LEU 54 Ca -0.33 0.00 0.11 0.00 -0.00 0.00 0.00 57.88 57.66 1wot h LEU 54 Cb 1.24 -0.08 -0.08 0.00 -0.00 0.00 0.00 40.66 41.74 1wot h LEU 54 CO 0.49 0.26 0.60 0.25 -0.00 0.00 0.00 178.44 180.03 1wot h LEU 55 N 0.45 0.88 -0.49 1.67 7.12 -1.99 0.16 115.31 123.11 1wot h LEU 55 Ca 0.23 0.04 -0.16 0.00 0.13 0.00 0.00 57.88 58.12 1wot h LEU 55 Cb 0.32 -0.13 -0.01 0.00 -0.53 0.00 0.00 40.66 40.31 1wot h LEU 55 CO -0.06 0.49 -0.53 0.44 -0.13 0.00 0.00 178.44 178.64 1wot h ASP 56 N 0.97 0.68 0.11 1.25 5.19 -1.34 -0.92 116.42 122.36 1wot h ASP 56 Ca 0.47 -0.36 0.00 0.00 -0.62 0.00 0.00 57.03 56.52 1wot h ASP 56 Cb 0.42 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.73 1wot h ASP 56 CO -0.25 1.08 -0.10 0.45 -3.12 0.00 0.00 179.24 177.30 1wot h HIS 57 N 0.48 -0.26 -0.35 4.55 3.86 -0.21 0.28 115.15 123.49 1wot h HIS 57 Ca 0.01 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.17 1wot h HIS 57 Cb 1.09 0.10 -0.02 0.00 1.06 0.00 0.00 27.41 29.64 1wot h HIS 57 CO 0.05 -0.16 -0.02 0.00 0.86 0.00 0.00 177.93 178.66 1wot h ALA 58 N 0.65 1.31 -0.65 2.45 0.00 -0.78 0.14 119.26 122.38 1wot h ALA 58 Ca 0.00 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 1wot h ALA 58 Cb 0.22 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 1wot h ALA 58 CO -0.02 0.47 0.19 0.00 0.00 0.00 0.00 179.25 179.88 1wot h ARG 59 N 0.53 0.99 -0.05 0.00 3.08 -0.38 0.19 114.38 118.75 1wot h ARG 59 Ca 0.11 -0.20 -0.11 0.00 0.07 0.00 0.00 59.98 59.85 1wot h ARG 59 Cb 0.37 -0.15 0.01 0.00 0.08 0.00 0.00 29.97 30.28 1wot h ARG 59 CO 0.01 0.86 -0.41 1.25 -1.07 0.00 0.00 179.97 180.61 1wot h LEU 60 N 0.96 0.45 -1.18 3.04 5.85 0.21 -1.47 115.31 123.17 1wot h LEU 60 Ca 0.21 -0.69 0.05 0.00 0.84 0.00 0.00 57.88 58.29 1wot h LEU 60 Cb 0.29 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.13 1wot h LEU 60 CO -0.01 1.07 0.57 0.07 -0.34 0.00 0.00 178.44 179.80 1wot h LYS 61 N -0.14 0.99 -0.17 1.25 5.09 -0.53 0.50 116.57 123.57 1wot h LYS 61 Ca -0.04 -0.06 -0.14 0.00 0.09 0.00 0.00 60.65 60.50 1wot h LYS 61 Cb 1.09 -0.22 -0.01 0.00 0.10 0.00 0.00 32.23 33.19 1wot h LYS 61 CO 0.08 0.66 -0.50 1.37 -2.09 0.00 0.00 179.45 178.97 1wot h LEU 62 N 1.02 0.49 -0.64 7.07 8.10 -0.60 -0.11 115.31 130.65 1wot h LEU 62 Ca 0.36 -0.24 -0.14 0.00 0.11 0.00 0.00 57.88 57.97 1wot h LEU 62 Cb 0.13 -0.14 -0.01 0.00 -0.44 0.00 0.00 40.66 40.20 1wot h LEU 62 CO -0.12 0.91 -0.45 0.00 -4.11 0.00 0.00 178.44 174.66 1wot h ALA 63 N 1.11 0.81 -0.22 0.17 0.00 0.12 -2.69 119.26 118.57 1wot h ALA 63 Ca 0.02 -0.46 -0.17 0.00 0.00 0.00 0.00 54.91 54.29 1wot h ALA 63 Cb 1.00 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 1wot h ALA 63 CO 0.09 0.66 -0.57 -0.07 0.00 0.00 0.00 179.25 179.36 1wot h LEU 64 N 0.44 0.77 -1.69 0.00 3.38 0.15 -2.47 115.31 115.89 1wot h LEU 64 Ca 0.03 -0.42 0.03 0.00 0.09 0.00 0.00 57.88 57.61 1wot h LEU 64 Cb 0.96 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 1wot h LEU 64 CO 0.09 1.17 0.26 -0.33 0.09 0.00 0.00 178.44 179.72 1wot h GLU 65 N 0.52 0.39 0.02 1.13 5.08 -0.82 1.56 114.58 122.47 1wot h GLU 65 Ca 0.01 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1wot h GLU 65 Cb 1.14 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1wot h GLU 65 CO 0.11 0.26 -0.01 0.78 -1.00 0.00 0.00 179.01 179.16 1wot h GLY 66 N 0.41 -0.03 0.83 -3.84 0.00 -1.26 0.96 103.07 100.13 1wot h GLY 66 Ca 0.16 0.01 -0.05 0.00 0.00 0.00 0.00 47.33 47.45 1wot h GLY 66 CO -0.04 -0.01 -0.06 1.41 0.00 0.00 0.00 176.54 177.84 1wot h LEU 67 N -0.71 0.44 -0.03 3.11 4.07 -1.02 -2.39 115.31 118.79 1wot h LEU 67 Ca -0.00 -0.37 0.00 0.00 0.08 0.00 0.00 57.88 57.59 1wot h LEU 67 Cb 0.66 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.28 1wot h LEU 67 CO 0.00 0.71 -0.03 0.18 -1.08 0.00 0.00 178.44 178.22 1wot n LEU 68 N -4.58 0.07 -2.20 1.67 4.32 0.53 -4.87 117.00 111.94 1wot n LEU 68 Ca -0.04 0.30 0.00 0.00 -0.02 0.00 0.00 56.01 56.25 1wot n LEU 68 Cb 0.29 -0.33 0.00 0.00 -1.62 0.00 0.00 43.42 41.76 1wot n LEU 68 CO 0.39 0.01 0.00 0.61 -1.22 0.00 0.00 177.39 177.18 1wot n GLY 69 N 1.35 -0.41 3.38 -0.72 0.00 0.33 -4.79 105.19 104.32 1wot n GLY 69 Ca 0.12 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.76 0.03 0.19 1.61 -7.23 -0.89 -4.82 120.40 107.54 1wot s VAL 70 Ca 0.00 -0.27 -0.26 0.00 -1.81 0.00 0.00 61.98 59.64 1wot s VAL 70 Cb 0.00 -1.02 -0.16 0.00 0.56 0.00 0.00 36.38 35.76 1wot s VAL 70 CO 0.00 -0.15 0.48 -1.14 -0.31 0.00 0.00 175.10 173.98 1wot n ARG 71 N 0.12 0.00 -4.24 4.82 0.63 -1.26 -4.36 116.66 112.37 1wot n ARG 71 Ca -0.18 0.00 -0.20 0.00 -0.92 0.00 0.00 57.85 56.55 1wot n ARG 71 Cb 0.62 -0.94 -0.16 0.00 0.45 0.00 0.00 32.46 32.43 1wot n ARG 71 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1wot s VAL 72 N -0.95 0.61 -0.25 5.15 1.01 -1.26 -4.34 120.40 120.37 1wot s VAL 72 Ca 0.60 -0.19 0.02 0.00 0.00 0.00 0.00 61.98 62.41 1wot s VAL 72 Cb -0.86 -0.60 0.06 0.00 0.00 0.00 0.00 36.38 34.97 1wot s VAL 72 CO 0.53 0.23 -0.10 -1.81 0.00 0.00 0.00 175.10 173.95 1wot s ASP 73 N 0.71 4.19 -0.03 3.32 1.01 -0.94 -4.85 116.67 120.07 1wot s ASP 73 Ca -0.10 -1.28 -0.04 0.00 0.71 0.00 0.00 52.55 51.84 1wot s ASP 73 Cb -0.13 -1.44 -0.04 0.00 1.01 0.00 0.00 42.92 42.32 1wot s ASP 73 CO 0.01 -0.19 0.18 -0.63 0.21 0.00 0.00 175.17 174.74 1wot s ILE 74 N 1.20 5.45 0.04 0.77 1.01 -1.26 -2.42 121.20 125.98 1wot s ILE 74 Ca -0.07 -0.08 0.06 0.00 0.00 0.00 0.00 60.65 60.56 1wot s ILE 74 Cb -0.19 -3.51 -0.02 0.00 0.01 0.00 0.00 42.46 38.74 1wot s ILE 74 CO -0.06 0.38 -0.17 -0.69 0.00 0.00 0.00 174.94 174.40 1wot s VAL 75 N -1.27 1.39 -0.23 2.92 1.01 0.75 -4.93 120.40 120.05 1wot s VAL 75 Ca 0.25 -1.08 -0.06 0.00 0.00 0.00 0.00 61.98 61.09 1wot s VAL 75 Cb -0.13 -1.22 -0.02 0.00 0.00 0.00 0.00 36.38 35.01 1wot s VAL 75 CO 0.16 0.12 0.03 -0.94 0.00 0.00 0.00 175.10 174.47 1wot s SER 76 N -1.12 4.90 0.28 3.32 1.04 -1.25 -0.69 113.70 120.19 1wot s SER 76 Ca 0.05 -0.23 0.01 0.00 0.48 0.00 0.00 55.95 56.26 1wot s SER 76 Cb -0.08 -1.86 0.68 0.00 0.10 0.00 0.00 66.02 64.86 1wot s SER 76 CO 0.01 0.01 1.43 -0.62 0.98 0.00 0.00 173.24 175.05 1wot n GLU 77 N 4.64 -0.07 -0.12 4.02 1.02 -0.55 0.17 120.64 129.75 1wot n GLU 77 Ca -0.17 1.38 -0.05 0.00 -0.02 0.00 0.00 57.16 58.30 1wot n GLU 77 Cb 0.51 -2.18 0.02 0.00 -0.02 0.00 0.00 31.44 29.78 1wot n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wot h ARG 78 N 0.00 0.09 -0.41 3.49 3.08 -1.94 -0.84 114.38 117.85 1wot h ARG 78 Ca 0.55 -0.01 -0.06 0.00 0.07 0.00 0.00 59.98 60.53 1wot h ARG 78 Cb 1.11 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 31.12 1wot h ARG 78 CO -0.87 0.06 -0.01 0.78 -1.07 0.00 0.00 179.97 178.87 1wot h GLY 79 N 0.09 0.72 -1.00 0.04 0.00 0.13 -3.44 103.07 99.62 1wot h GLY 79 Ca 0.19 -0.46 -0.31 0.00 0.00 0.00 0.00 47.33 46.76 1wot h GLY 79 CO -0.33 0.43 -0.19 1.04 0.00 0.00 0.00 176.54 177.48 1wot n LEU 80 N -4.24 -0.80 -4.76 3.11 4.77 0.41 -5.01 117.00 110.50 1wot n LEU 80 Ca 0.02 -0.64 -0.25 0.00 -0.03 0.00 0.00 56.01 55.11 1wot n LEU 80 Cb 0.28 -0.92 -0.07 0.00 -2.33 0.00 0.00 43.42 40.38 1wot n LEU 80 CO 0.40 -4.01 -0.14 0.00 -1.33 0.00 0.00 177.39 172.31 1wot s ALA 81 N -2.11 3.68 0.01 -1.18 0.00 -1.26 -4.93 121.76 115.96 1wot s ALA 81 Ca 0.54 -1.97 -0.20 0.00 0.00 0.00 0.00 51.96 50.33 1wot s ALA 81 Cb -0.10 -0.40 -0.22 0.00 0.00 0.00 0.00 23.12 22.39 1wot s ALA 81 CO 0.47 -0.18 1.13 -1.00 0.00 0.00 0.00 175.76 176.18 1wot h PRO 82 N 1.36 0.41 0.00 0.00 0.13 -1.96 0.62 132.00 132.56 1wot h PRO 82 Ca -0.42 -0.40 -0.10 0.00 -0.87 0.00 0.00 66.00 64.20 1wot h PRO 82 Cb 1.26 0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.48 1wot h PRO 82 CO 0.69 1.06 -0.49 0.07 -0.23 0.00 0.00 178.00 179.09 1wot h ARG 83 N -0.09 0.00 0.03 0.86 -0.00 -1.99 -2.73 114.38 110.45 1wot h ARG 83 Ca -0.06 0.00 -0.12 0.00 -0.00 0.00 0.00 59.98 59.81 1wot h ARG 83 Cb 1.22 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 31.18 1wot h ARG 83 CO 0.10 0.49 -0.60 -0.07 -0.00 0.00 0.00 179.97 179.90 1wot h LEU 84 N 0.00 0.09 -0.28 0.08 4.07 -1.97 -3.13 115.31 114.17 1wot h LEU 84 Ca -0.00 -0.84 0.06 0.00 0.08 0.00 0.00 57.88 57.17 1wot h LEU 84 Cb 1.32 -0.03 -0.06 0.00 1.08 0.00 0.00 40.66 42.97 1wot h LEU 84 CO 0.06 1.25 -0.12 -0.09 -1.08 0.00 0.00 178.44 178.47 1wot h ARG 85 N -0.85 -0.07 -0.79 1.13 2.43 0.17 1.37 114.38 117.77 1wot h ARG 85 Ca -0.15 0.00 0.09 0.00 -0.81 0.00 0.00 59.98 59.12 1wot h ARG 85 Cb 1.24 0.02 -0.07 0.00 -0.42 0.00 0.00 29.97 30.73 1wot h ARG 85 CO -0.04 -0.05 0.43 0.93 -1.51 0.00 0.00 179.97 179.74 1wot h GLU 86 N -0.07 0.70 -0.16 0.20 5.08 -1.63 0.43 114.58 119.13 1wot h GLU 86 Ca 0.14 -0.04 -0.18 0.00 -1.00 0.00 0.00 59.36 58.28 1wot h GLU 86 Cb 0.29 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.38 1wot h GLU 86 CO -0.33 0.46 -0.63 1.96 -1.00 0.00 0.00 179.01 179.47 1wot h GLN 87 N 0.72 0.58 -0.32 2.33 4.20 -1.12 -2.75 115.11 118.75 1wot h GLN 87 Ca 0.38 -0.41 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 1wot h GLN 87 Cb 0.37 0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.20 1wot h GLN 87 CO -0.26 1.03 0.14 0.28 -0.67 0.00 0.00 178.83 179.36 1wot h VAL 88 N 0.43 1.17 -0.81 -0.54 2.07 0.32 -2.41 116.25 116.47 1wot h VAL 88 Ca -0.01 -0.50 0.08 0.00 0.82 0.00 0.00 66.70 67.09 1wot h VAL 88 Cb 1.21 0.91 -0.07 0.00 -1.52 0.00 0.00 31.29 31.81 1wot h VAL 88 CO 0.12 0.18 0.47 -0.07 0.02 0.00 0.00 177.57 178.29 1wot h LEU 89 N 0.38 0.70 -2.16 2.57 3.38 -0.16 1.62 115.31 121.64 1wot h LEU 89 Ca 0.11 0.04 0.05 0.00 0.09 0.00 0.00 57.88 58.17 1wot h LEU 89 Cb 0.15 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1wot h LEU 89 CO -0.01 0.42 0.29 -0.09 0.09 0.00 0.00 178.44 179.13 1wot h ARG 90 N 0.82 0.00 0.00 1.13 1.12 -1.13 -2.56 114.38 113.76 1wot h ARG 90 Ca 0.38 0.00 -0.40 0.00 -1.11 0.00 0.00 59.98 58.85 1wot h ARG 90 Cb 0.30 0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 30.19 1wot h ARG 90 CO -0.22 0.00 -2.38 0.39 -3.11 0.00 0.00 179.97 174.65 1wot n GLU 91 N -3.50 0.54 -1.45 0.20 -0.58 0.11 -4.99 120.64 110.97 1wot n GLU 91 Ca 0.02 0.21 -0.45 0.00 -0.42 0.00 0.00 57.16 56.52 1wot n GLU 91 Cb 0.40 -1.40 -0.02 0.00 -0.57 0.00 0.00 31.44 29.85 1wot n GLU 91 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1wot n ALA 92 N -3.91 -1.98 -3.73 0.62 0.00 0.51 -4.59 120.51 107.44 1wot n ALA 92 Ca -0.47 0.35 -0.16 0.00 0.00 0.00 0.00 53.44 53.15 1wot n ALA 92 Cb 0.87 -1.73 -0.16 0.00 0.00 0.00 0.00 19.45 18.43 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 -1.17 -0.09 -0.28 0.00 -4.36 0.87 -4.87 121.20 111.30 1wot s ILE 93 Ca 0.62 0.29 -0.29 0.00 -0.26 0.00 0.00 60.65 61.01 1wot s ILE 93 Cb -0.78 -0.14 -0.00 0.00 1.25 0.00 0.00 42.46 42.78 1wot s ILE 93 CO 0.58 0.12 1.34 -2.16 0.24 0.00 0.00 174.94 175.06 1wot s PRO 94 N 1.52 3.92 0.00 0.37 0.04 -1.26 -2.34 135.00 137.25 1wot s PRO 94 Ca -0.04 1.32 0.18 0.00 0.04 0.00 0.00 61.00 62.51 1wot s PRO 94 Cb -0.12 -3.89 1.07 0.00 0.04 0.00 0.00 34.50 31.59 1wot s PRO 94 CO -0.04 -1.12 1.47 -0.11 0.04 0.00 0.00 177.00 177.24