#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 -7.42 -3.33 1.61 3.41 -1.26 -5.04 113.62 101.59 1wot n SER -1 Ca 0.00 0.64 0.02 0.00 -0.26 0.00 0.00 58.87 59.27 1wot n SER -1 Cb 0.00 -4.35 -0.04 0.00 -0.26 0.00 0.00 64.21 59.56 1wot n SER -1 CO 0.00 0.00 0.00 -1.38 -0.16 0.00 0.00 175.04 173.50 1wot s HIS 0 N -2.00 -0.51 -0.39 7.33 0.00 -1.26 -5.12 115.29 113.35 1wot s HIS 0 Ca 0.19 0.87 0.03 0.00 -3.00 0.00 0.00 55.06 53.15 1wot s HIS 0 Cb -0.04 0.30 0.16 0.00 -4.00 0.00 0.00 32.58 29.00 1wot s HIS 0 CO 0.72 -0.25 0.38 1.41 -1.00 0.00 0.00 174.74 176.00 1wot s MET 1 N 2.35 0.71 0.28 -0.38 -2.45 -1.26 -4.94 119.30 113.60 1wot s MET 1 Ca -0.02 -1.13 0.11 0.00 -1.25 0.00 0.00 55.69 53.41 1wot s MET 1 Cb -0.05 -0.84 -0.05 0.00 1.25 0.00 0.00 34.83 35.15 1wot s MET 1 CO -0.17 -1.24 -0.13 -0.51 1.05 0.00 0.00 175.02 174.02 1wot s ASP 2 N 1.13 3.87 0.10 1.11 1.01 -1.26 -5.04 116.67 117.60 1wot s ASP 2 Ca 0.20 -0.93 -0.19 0.00 0.71 0.00 0.00 52.55 52.34 1wot s ASP 2 Cb -0.12 -0.46 -0.06 0.00 1.01 0.00 0.00 42.92 43.29 1wot s ASP 2 CO -0.05 0.01 1.63 -0.07 0.21 0.00 0.00 175.17 176.90 1wot h LEU 3 N 2.14 0.37 -0.72 1.23 -0.00 -1.99 0.14 115.31 116.48 1wot h LEU 3 Ca -0.41 -0.18 0.10 0.00 -0.00 0.00 0.00 57.88 57.38 1wot h LEU 3 Cb 1.26 -0.10 -0.07 0.00 -0.00 0.00 0.00 40.66 41.75 1wot h LEU 3 CO 0.61 0.46 0.36 1.05 -0.00 0.00 0.00 178.44 180.92 1wot h GLU 4 N 0.27 0.59 -0.12 1.13 4.11 -2.01 0.06 114.58 118.62 1wot h GLU 4 Ca 0.09 -0.04 -0.13 0.00 0.07 0.00 0.00 59.36 59.35 1wot h GLU 4 Cb 0.21 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.31 1wot h GLU 4 CO -0.01 0.39 -0.48 1.15 0.07 0.00 0.00 179.01 180.14 1wot h THR 5 N 0.61 1.33 -0.89 -1.06 2.02 -1.90 -2.78 112.91 110.24 1wot h THR 5 Ca 0.36 -1.70 0.08 0.00 0.77 0.00 0.00 66.41 65.93 1wot h THR 5 Cb 0.38 1.77 -0.06 0.00 -1.74 0.00 0.00 68.15 68.50 1wot h THR 5 CO -0.27 0.51 0.58 -0.07 0.37 0.00 0.00 175.52 176.64 1wot h LEU 6 N 0.25 0.84 -0.26 2.58 4.07 0.12 0.39 115.31 123.31 1wot h LEU 6 Ca 0.01 0.02 -0.12 0.00 0.08 0.00 0.00 57.88 57.87 1wot h LEU 6 Cb 0.94 -0.16 -0.00 0.00 1.08 0.00 0.00 40.66 42.52 1wot h LEU 6 CO 0.08 0.52 -0.30 0.03 -1.08 0.00 0.00 178.44 177.69 1wot h ARG 7 N 0.94 0.66 0.09 1.13 2.47 -1.10 0.45 114.38 119.02 1wot h ARG 7 Ca 0.40 -0.36 -0.00 0.00 -1.26 0.00 0.00 59.98 58.75 1wot h ARG 7 Cb 0.32 0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.66 1wot h ARG 7 CO -0.16 0.97 -0.04 0.00 0.56 0.00 0.00 179.97 181.30 1wot h ALA 8 N 0.68 -0.12 -0.08 0.04 0.00 -0.98 -0.45 119.26 118.35 1wot h ALA 8 Ca 0.04 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1wot h ALA 8 Cb 0.87 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 1wot h ALA 8 CO 0.07 -0.54 -0.36 0.07 0.00 0.00 0.00 179.25 178.50 1wot h ARG 9 N -0.19 0.15 -0.64 0.00 -0.00 -0.29 -2.65 114.38 110.77 1wot h ARG 9 Ca -0.01 -0.06 -0.04 0.00 -0.00 0.00 0.00 59.98 59.86 1wot h ARG 9 Cb 0.15 -0.01 -0.03 0.00 -0.00 0.00 0.00 29.97 30.09 1wot h ARG 9 CO 0.02 0.50 0.23 0.00 -0.00 0.00 0.00 179.97 180.72 1wot h ARG 10 N 0.13 0.95 -0.31 0.08 3.08 0.40 0.37 114.38 119.08 1wot h ARG 10 Ca 0.01 -0.17 0.00 0.00 0.07 0.00 0.00 59.98 59.90 1wot h ARG 10 Cb 0.70 -0.16 -0.02 0.00 0.08 0.00 0.00 29.97 30.58 1wot h ARG 10 CO 0.05 0.79 0.20 0.93 -1.07 0.00 0.00 179.97 180.88 1wot h GLU 11 N 0.93 0.40 -0.15 0.04 5.08 -0.72 0.85 114.58 121.01 1wot h GLU 11 Ca 0.21 -0.02 -0.16 0.00 -1.00 0.00 0.00 59.36 58.39 1wot h GLU 11 Cb 0.22 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 1wot h GLU 11 CO -0.01 0.27 -0.59 0.00 -1.00 0.00 0.00 179.01 177.67 1wot h ALA 12 N 1.12 0.70 -0.33 3.43 0.00 -1.42 -2.73 119.26 120.02 1wot h ALA 12 Ca 0.11 -0.53 -0.09 0.00 0.00 0.00 0.00 54.91 54.40 1wot h ALA 12 Cb -0.04 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1wot h ALA 12 CO -0.03 0.70 -0.17 0.28 0.00 0.00 0.00 179.25 180.03 1wot h VAL 13 N 0.37 1.25 -0.80 0.00 2.07 0.29 -2.21 116.25 117.22 1wot h VAL 13 Ca -0.00 -1.17 -0.04 0.00 0.82 0.00 0.00 66.70 66.31 1wot h VAL 13 Cb 1.13 1.19 -0.04 0.00 -1.52 0.00 0.00 31.29 32.05 1wot h VAL 13 CO 0.11 0.39 0.35 -0.07 0.02 0.00 0.00 177.57 178.37 1wot h LEU 14 N 0.54 1.07 -0.47 2.57 -0.00 0.93 1.12 115.31 121.07 1wot h LEU 14 Ca 0.09 -0.14 -0.02 0.00 -0.00 0.00 0.00 57.88 57.80 1wot h LEU 14 Cb 0.60 -0.28 -0.02 0.00 -0.00 0.00 0.00 40.66 40.96 1wot h LEU 14 CO 0.04 0.92 0.20 0.28 -0.00 0.00 0.00 178.44 179.88 1wot h SER 15 N 1.15 0.65 0.56 -0.43 0.02 -1.15 -1.44 113.55 112.91 1wot h SER 15 Ca 0.27 -0.16 -0.16 0.00 -0.84 0.00 0.00 61.79 60.90 1wot h SER 15 Cb 0.16 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1wot h SER 15 CO -0.03 0.63 -0.73 0.17 -1.14 0.00 0.00 176.83 175.73 1wot h LEU 16 N 0.62 0.17 -0.78 5.07 8.10 -0.93 -2.46 115.31 125.10 1wot h LEU 16 Ca 0.16 -0.12 0.05 0.00 0.11 0.00 0.00 57.88 58.08 1wot h LEU 16 Cb 0.18 -0.05 -0.05 0.00 -0.44 0.00 0.00 40.66 40.29 1wot h LEU 16 CO -0.01 0.84 0.48 0.00 -4.11 0.00 0.00 178.44 175.64 1wot h ALA 18 N 1.36 0.91 -0.26 0.00 0.00 -1.15 1.94 119.26 122.06 1wot h ALA 18 Ca 0.33 -0.48 -0.17 0.00 0.00 0.00 0.00 54.91 54.59 1wot h ALA 18 Cb 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1wot h ALA 18 CO -0.15 0.67 -0.48 0.00 0.00 0.00 0.00 179.25 179.29 1wot h ARG 19 N 0.26 0.79 -0.22 0.00 3.08 -0.54 -3.06 114.38 114.69 1wot h ARG 19 Ca 0.01 -0.50 -0.10 0.00 0.07 0.00 0.00 59.98 59.46 1wot h ARG 19 Cb 0.98 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 31.07 1wot h ARG 19 CO 0.08 1.13 -0.31 0.45 -1.07 0.00 0.00 179.97 180.25 1wot h HIS 20 N 0.55 0.52 0.00 3.04 3.86 0.17 -3.46 115.15 119.82 1wot h HIS 20 Ca 0.02 -0.12 0.00 0.00 -1.16 0.00 0.00 60.37 59.10 1wot h HIS 20 Cb 1.08 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 29.43 1wot h HIS 20 CO 0.08 0.72 0.00 0.41 0.86 0.00 0.00 177.93 179.99 1wot n GLY 21 N -0.28 0.95 3.23 2.45 0.00 -0.28 -4.92 105.19 106.34 1wot n GLY 21 Ca -0.01 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 -1.46 2.70 -0.25 4.61 0.00 0.64 -3.12 121.76 124.90 1wot s ALA 22 Ca 0.00 -1.35 -0.17 0.00 0.00 0.00 0.00 51.96 50.44 1wot s ALA 22 Cb 0.00 -1.65 -0.14 0.00 0.00 0.00 0.00 23.12 21.33 1wot s ALA 22 CO 0.00 -0.66 -0.16 1.33 0.00 0.00 0.00 175.76 176.27 1wot n VAL 23 N 4.71 1.53 -2.72 0.00 0.24 -0.91 -3.64 118.33 117.53 1wot n VAL 23 Ca -0.17 -0.22 -0.43 0.00 -2.04 0.00 0.00 64.34 61.48 1wot n VAL 23 Cb 0.48 -1.98 -0.03 0.00 -1.47 0.00 0.00 33.84 30.85 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 -2.48 3.63 -0.29 7.34 0.52 -1.25 -4.95 118.95 121.47 1wot s ARG 24 Ca -0.34 0.36 0.03 0.00 -0.52 0.00 0.00 55.73 55.26 1wot s ARG 24 Cb 0.11 -3.91 0.07 0.00 0.52 0.00 0.00 34.95 31.74 1wot s ARG 24 CO 0.51 -1.28 -0.05 0.14 0.02 0.00 0.00 175.30 174.64 1wot s VAL 25 N 4.06 2.25 0.04 3.52 -7.23 -1.26 -3.17 120.40 118.61 1wot s VAL 25 Ca 0.42 -1.88 -0.17 0.00 -1.81 0.00 0.00 61.98 58.53 1wot s VAL 25 Cb -0.09 -2.45 0.03 0.00 0.56 0.00 0.00 36.38 34.44 1wot s VAL 25 CO 0.28 -0.24 0.39 -0.13 -0.31 0.00 0.00 175.10 175.10 1wot s ARG 26 N 1.04 0.90 -0.24 4.82 0.52 -1.25 -4.21 118.95 120.53 1wot s ARG 26 Ca -0.02 -0.39 -0.09 0.00 -0.52 0.00 0.00 55.73 54.71 1wot s ARG 26 Cb -0.20 0.40 -0.04 0.00 0.52 0.00 0.00 34.95 35.63 1wot s ARG 26 CO -0.06 -0.31 0.13 0.08 0.02 0.00 0.00 175.30 175.16 1wot s VAL 27 N -2.50 5.00 -0.07 3.52 1.01 0.22 -3.33 120.40 124.26 1wot s VAL 27 Ca -0.05 0.06 0.04 0.00 0.00 0.00 0.00 61.98 62.03 1wot s VAL 27 Cb -0.01 -3.34 -0.00 0.00 0.00 0.00 0.00 36.38 33.03 1wot s VAL 27 CO -0.03 0.34 -0.20 0.72 0.00 0.00 0.00 175.10 175.93 1wot s PHE 28 N 1.26 2.09 0.00 5.22 -0.12 -1.25 0.62 117.98 125.79 1wot s PHE 28 Ca 0.06 -0.71 0.00 0.00 -0.05 0.00 0.00 56.93 56.23 1wot s PHE 28 Cb -0.14 -1.40 0.00 0.00 -0.63 0.00 0.00 43.02 40.84 1wot s PHE 28 CO 0.05 -0.27 0.00 0.41 -0.05 0.00 0.00 175.22 175.37 1wot n GLY 29 N 3.30 0.39 0.16 1.99 0.00 -1.26 -4.52 105.19 105.25 1wot n GLY 29 Ca -0.19 -2.27 -0.06 0.00 0.00 0.00 0.00 46.02 43.50 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 0.29 -0.46 1.61 0.02 -1.95 -3.11 113.55 109.95 1wot h SER 30 Ca 0.00 -0.18 0.02 0.00 -0.84 0.00 0.00 61.79 60.79 1wot h SER 30 Cb 0.00 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 62.42 1wot h SER 30 CO 0.00 0.88 0.27 -0.37 -1.14 0.00 0.00 176.83 176.47 1wot h VAL 31 N 0.17 1.04 -0.88 2.27 -1.51 -1.56 1.30 116.25 117.08 1wot h VAL 31 Ca -0.02 -0.19 0.08 0.00 -1.23 0.00 0.00 66.70 65.34 1wot h VAL 31 Cb 1.21 0.45 -0.06 0.00 -2.13 0.00 0.00 31.29 30.77 1wot h VAL 31 CO 0.11 0.10 0.57 0.00 -1.23 0.00 0.00 177.57 177.11 1wot h ALA 32 N 1.21 1.58 0.00 5.19 0.00 -1.79 0.63 119.26 126.08 1wot h ALA 32 Ca 0.18 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1wot h ALA 32 Cb 0.02 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1wot h ALA 32 CO -0.09 0.27 0.00 0.54 0.00 0.00 0.00 179.25 179.97 1wot n ARG 33 N -4.50 0.99 -2.05 0.00 1.74 -0.41 -4.85 116.66 107.58 1wot n ARG 33 Ca 0.14 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 1wot n ARG 33 Cb 0.24 -1.47 0.00 0.00 -1.02 0.00 0.00 32.46 30.21 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 0.95 0.88 3.10 -0.13 0.00 0.22 -5.07 105.19 105.15 1wot n GLY 34 Ca 0.22 -0.63 -0.30 0.00 0.00 0.00 0.00 46.02 45.31 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 -4.13 2.52 0.00 1.61 0.41 0.43 -4.94 118.70 114.60 1wot s GLU 35 Ca 0.00 -0.67 0.00 0.00 -0.41 0.00 0.00 54.97 53.89 1wot s GLU 35 Cb 0.00 -2.08 0.00 0.00 -1.78 0.00 0.00 34.13 30.27 1wot s GLU 35 CO 0.00 -0.03 0.00 0.00 -0.49 0.00 0.00 175.26 174.74 1wot n ALA 36 N 4.11 0.00 -0.99 5.21 0.00 -1.26 -1.55 120.51 126.03 1wot n ALA 36 Ca -0.19 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.19 1wot n ALA 36 Cb 0.51 0.00 0.08 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 -1.81 0.00 0.00 0.00 -1.26 -4.85 116.66 108.73 1wot n ARG 37 Ca 0.00 -0.52 0.13 0.00 -0.00 0.00 0.00 57.85 57.46 1wot n ARG 37 Cb 0.00 -0.51 0.69 0.00 -0.00 0.00 0.00 32.46 32.64 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 -2.60 0.44 -1.43 2.89 1.02 -1.26 -2.80 120.64 116.90 1wot n GLU 38 Ca 0.05 0.03 -0.05 0.00 -0.02 0.00 0.00 57.16 57.17 1wot n GLU 38 Cb 0.18 -1.50 0.10 0.00 -0.02 0.00 0.00 31.44 30.20 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1wot n ASP 39 N -1.25 2.65 -4.66 1.62 2.03 -1.26 -5.05 116.55 110.62 1wot n ASP 39 Ca 0.14 -3.39 -0.26 0.00 0.52 0.00 0.00 54.79 51.80 1wot n ASP 39 Cb 0.20 -0.43 -0.09 0.00 -0.72 0.00 0.00 41.12 40.07 1wot n ASP 39 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 1wot s SER 40 N -3.24 4.10 0.31 1.67 1.04 -1.12 -5.15 113.70 111.30 1wot s SER 40 Ca 0.40 -1.23 0.07 0.00 0.48 0.00 0.00 55.95 55.67 1wot s SER 40 Cb 0.38 -0.44 -0.02 0.00 0.10 0.00 0.00 66.02 66.04 1wot s SER 40 CO -0.04 -0.46 0.33 1.51 0.98 0.00 0.00 173.24 175.55 1wot s ASP 41 N -3.78 5.65 -0.16 7.02 1.47 -1.26 -4.90 116.67 120.71 1wot s ASP 41 Ca 0.37 -0.29 -0.01 0.00 1.18 0.00 0.00 52.55 53.80 1wot s ASP 41 Cb 0.07 -1.24 -0.01 0.00 -0.34 0.00 0.00 42.92 41.40 1wot s ASP 41 CO 0.20 -0.28 -0.11 -0.22 0.68 0.00 0.00 175.17 175.44 1wot s LEU 42 N -4.01 2.74 -0.21 2.11 1.98 -1.26 -4.87 118.68 115.16 1wot s LEU 42 Ca 0.39 -0.36 -0.07 0.00 -2.89 0.00 0.00 54.13 51.20 1wot s LEU 42 Cb -0.08 -1.64 -0.04 0.00 0.66 0.00 0.00 46.19 45.09 1wot s LEU 42 CO 0.28 0.10 0.07 -1.81 -1.89 0.00 0.00 176.35 173.09 1wot s ASP 43 N 0.74 5.41 -0.06 3.68 1.01 -1.26 -1.03 116.67 125.18 1wot s ASP 43 Ca -0.05 -0.05 0.00 0.00 0.71 0.00 0.00 52.55 53.17 1wot s ASP 43 Cb -0.15 -1.95 0.02 0.00 1.01 0.00 0.00 42.92 41.86 1wot s ASP 43 CO 0.02 0.08 -0.03 -0.76 0.21 0.00 0.00 175.17 174.69 1wot s LEU 44 N 0.94 1.03 -0.35 1.23 1.43 -0.60 -3.79 118.68 118.56 1wot s LEU 44 Ca 0.04 -0.12 -0.11 0.00 -1.03 0.00 0.00 54.13 52.91 1wot s LEU 44 Cb -0.14 -0.47 0.01 0.00 0.03 0.00 0.00 46.19 45.63 1wot s LEU 44 CO 0.03 -0.11 0.20 -0.22 0.23 0.00 0.00 176.35 176.48 1wot s LEU 45 N 1.38 4.54 0.23 1.79 1.98 -1.21 0.17 118.68 127.55 1wot s LEU 45 Ca -0.04 -0.78 0.10 0.00 -2.89 0.00 0.00 54.13 50.53 1wot s LEU 45 Cb -0.13 -2.04 -0.05 0.00 0.66 0.00 0.00 46.19 44.63 1wot s LEU 45 CO -0.03 -0.31 -0.18 0.68 -1.89 0.00 0.00 176.35 174.62 1wot s VAL 46 N 1.60 2.12 -0.17 1.68 -7.23 0.91 -3.76 120.40 115.55 1wot s VAL 46 Ca 0.04 -2.26 0.01 0.00 -1.81 0.00 0.00 61.98 57.96 1wot s VAL 46 Cb -0.18 -2.14 0.02 0.00 0.56 0.00 0.00 36.38 34.64 1wot s VAL 46 CO 0.07 -0.45 -0.19 0.00 -0.31 0.00 0.00 175.10 174.22 1wot s ALA 47 N -2.58 2.25 -0.11 1.32 0.00 -1.19 -2.42 121.76 119.03 1wot s ALA 47 Ca 0.25 -1.16 -0.16 0.00 0.00 0.00 0.00 51.96 50.89 1wot s ALA 47 Cb -0.04 -1.15 -0.05 0.00 0.00 0.00 0.00 23.12 21.89 1wot s ALA 47 CO 0.11 -0.34 0.39 -0.06 0.00 0.00 0.00 175.76 175.85 1wot s PHE 48 N 1.30 3.54 0.45 0.00 0.08 -1.26 -2.15 117.98 119.94 1wot s PHE 48 Ca 0.04 0.79 -0.07 0.00 0.12 0.00 0.00 56.93 57.82 1wot s PHE 48 Cb -0.13 -2.41 0.11 0.00 -0.57 0.00 0.00 43.02 40.02 1wot s PHE 48 CO -0.12 0.31 0.24 0.39 -0.10 0.00 0.00 175.22 175.93 1wot n GLU 49 N 3.21 -1.89 -0.40 0.44 1.02 -1.18 -4.84 120.64 117.00 1wot n GLU 49 Ca -0.11 -0.40 0.05 0.00 -0.02 0.00 0.00 57.16 56.68 1wot n GLU 49 Cb 0.52 -0.61 0.21 0.00 -0.02 0.00 0.00 31.44 31.55 1wot n GLU 49 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1wot n GLU 50 N -2.36 2.77 -0.97 3.49 -0.58 -1.26 -3.72 120.64 118.02 1wot n GLU 50 Ca 0.04 -1.69 0.05 0.00 -0.42 0.00 0.00 57.16 55.13 1wot n GLU 50 Cb 0.17 -1.72 0.10 0.00 -0.57 0.00 0.00 31.44 29.42 1wot n GLU 50 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1wot n GLY 51 N 0.66 2.87 3.25 0.62 0.00 -1.26 -5.06 105.19 106.27 1wot n GLY 51 Ca 0.15 -0.98 -0.24 0.00 0.00 0.00 0.00 46.02 44.94 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 -1.48 1.25 0.45 1.61 1.81 -1.24 -5.08 118.95 116.27 1wot s ARG 52 Ca 0.33 -1.01 0.06 0.00 -1.72 0.00 0.00 55.73 53.39 1wot s ARG 52 Cb 0.34 -1.41 -0.04 0.00 -0.45 0.00 0.00 34.95 33.39 1wot s ARG 52 CO -0.10 0.35 0.10 0.95 -0.68 0.00 0.00 175.30 175.92 1wot s THR 53 N -0.94 1.86 0.54 0.02 -4.23 -1.26 -4.95 115.64 106.68 1wot s THR 53 Ca 0.06 -1.85 0.21 0.00 -1.18 0.00 0.00 61.69 58.94 1wot s THR 53 Cb -0.09 -2.71 0.30 0.00 1.34 0.00 0.00 72.50 71.33 1wot s THR 53 CO 0.03 0.00 2.18 0.25 -0.54 0.00 0.00 174.62 176.53 1wot h LEU 54 N 1.45 0.00 -0.65 4.79 7.12 -2.01 -1.10 115.31 124.92 1wot h LEU 54 Ca -0.43 0.00 0.06 0.00 0.13 0.00 0.00 57.88 57.64 1wot h LEU 54 Cb 1.27 0.00 -0.06 0.00 -0.53 0.00 0.00 40.66 41.34 1wot h LEU 54 CO 0.73 0.02 0.35 -0.07 -0.13 0.00 0.00 178.44 179.34 1wot h LEU 55 N 0.00 0.50 -0.61 2.25 -0.00 -1.99 0.27 115.31 115.74 1wot h LEU 55 Ca -0.00 0.04 -0.14 0.00 -0.00 0.00 0.00 57.88 57.78 1wot h LEU 55 Cb 0.03 -0.06 -0.01 0.00 -0.00 0.00 0.00 40.66 40.62 1wot h LEU 55 CO 0.00 0.32 -0.39 0.44 -0.00 0.00 0.00 178.44 178.81 1wot h ASP 56 N 0.64 0.71 0.11 -0.43 5.19 -1.57 -0.03 116.42 121.03 1wot h ASP 56 Ca 0.29 -0.31 -0.00 0.00 -0.62 0.00 0.00 57.03 56.39 1wot h ASP 56 Cb 0.21 -0.20 -0.00 0.00 0.18 0.00 0.00 39.33 39.51 1wot h ASP 56 CO -0.19 1.02 -0.08 0.45 -3.12 0.00 0.00 179.24 177.31 1wot h HIS 57 N 0.55 -0.21 -0.58 4.55 3.86 -0.69 0.52 115.15 123.16 1wot h HIS 57 Ca 0.05 -0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.20 1wot h HIS 57 Cb 0.91 0.08 -0.03 0.00 1.06 0.00 0.00 27.41 29.43 1wot h HIS 57 CO 0.04 -0.13 0.11 0.00 0.86 0.00 0.00 177.93 178.82 1wot h ALA 58 N 0.68 1.11 -0.70 2.45 0.00 -0.45 0.22 119.26 122.58 1wot h ALA 58 Ca -0.01 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.63 1wot h ALA 58 Cb 0.17 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1wot h ALA 58 CO 0.00 0.59 0.25 0.00 0.00 0.00 0.00 179.25 180.09 1wot h ARG 59 N 0.87 1.05 -0.06 0.00 2.47 -0.41 0.37 114.38 118.68 1wot h ARG 59 Ca 0.18 -0.20 -0.05 0.00 -1.26 0.00 0.00 59.98 58.65 1wot h ARG 59 Cb 0.35 -0.17 0.00 0.00 -1.65 0.00 0.00 29.97 28.51 1wot h ARG 59 CO 0.00 0.87 -0.17 1.25 0.56 0.00 0.00 179.97 182.49 1wot h LEU 60 N 1.02 0.25 0.03 3.04 6.46 0.58 0.31 115.31 127.00 1wot h LEU 60 Ca 0.23 -0.61 0.02 0.00 -0.12 0.00 0.00 57.88 57.39 1wot h LEU 60 Cb 0.24 -0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 40.07 1wot h LEU 60 CO -0.01 0.82 -0.12 0.50 -0.62 0.00 0.00 178.44 179.00 1wot h LYS 61 N -0.31 -0.21 -0.42 1.25 1.63 -0.37 0.78 116.57 118.92 1wot h LYS 61 Ca -0.01 0.01 -0.07 0.00 -0.85 0.00 0.00 60.65 59.74 1wot h LYS 61 Cb 0.80 0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 32.45 1wot h LYS 61 CO 0.04 -0.14 -0.01 1.37 -3.45 0.00 0.00 179.45 177.26 1wot h LEU 62 N -0.22 0.65 -0.76 5.20 8.10 -0.30 0.76 115.31 128.74 1wot h LEU 62 Ca 0.03 -0.15 -0.06 0.00 0.11 0.00 0.00 57.88 57.81 1wot h LEU 62 Cb 0.26 -0.17 -0.03 0.00 -0.44 0.00 0.00 40.66 40.27 1wot h LEU 62 CO -0.10 0.73 0.20 0.00 -4.11 0.00 0.00 178.44 175.16 1wot h ALA 63 N 1.35 0.99 0.00 0.17 0.00 0.57 -1.46 119.26 120.87 1wot h ALA 63 Ca 0.13 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 54.69 1wot h ALA 63 Cb 0.41 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1wot h ALA 63 CO 0.02 0.67 -0.56 -0.07 0.00 0.00 0.00 179.25 179.30 1wot h LEU 64 N 1.09 0.00 -1.10 0.00 3.38 0.12 -2.72 115.31 116.07 1wot h LEU 64 Ca 0.23 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.11 1wot h LEU 64 Cb 0.34 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1wot h LEU 64 CO -0.00 0.56 -0.32 -0.33 0.09 0.00 0.00 178.44 178.44 1wot h GLU 65 N 0.00 0.22 -0.11 1.13 5.08 -0.05 -0.21 114.58 120.64 1wot h GLU 65 Ca -0.01 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.15 1wot h GLU 65 Cb 1.04 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.28 1wot h GLU 65 CO 0.07 0.52 -0.39 0.78 -1.00 0.00 0.00 179.01 178.99 1wot h GLY 66 N 1.07 0.51 0.88 -3.84 0.00 -1.02 1.95 103.07 102.63 1wot h GLY 66 Ca 0.03 -0.68 -0.02 0.00 0.00 0.00 0.00 47.33 46.65 1wot h GLY 66 CO 0.05 0.60 0.07 1.41 0.00 0.00 0.00 176.54 178.68 1wot h LEU 67 N 0.04 0.40 0.00 3.11 4.07 -1.35 -2.41 115.31 119.17 1wot h LEU 67 Ca -0.02 -0.22 0.00 0.00 0.08 0.00 0.00 57.88 57.72 1wot h LEU 67 Cb 1.02 -0.10 0.00 0.00 1.08 0.00 0.00 40.66 42.66 1wot h LEU 67 CO 0.08 0.51 -0.24 0.18 -1.08 0.00 0.00 178.44 177.90 1wot n LEU 68 N -4.71 0.74 -1.35 1.67 4.77 -0.10 -4.89 117.00 113.12 1wot n LEU 68 Ca -0.03 0.43 -0.12 0.00 -0.03 0.00 0.00 56.01 56.27 1wot n LEU 68 Cb 0.17 -0.27 -0.05 0.00 -2.33 0.00 0.00 43.42 40.94 1wot n LEU 68 CO 0.36 -0.12 -0.11 0.61 -1.33 0.00 0.00 177.39 176.80 1wot n GLY 69 N 1.33 1.09 3.03 -0.72 0.00 0.66 -4.88 105.19 105.69 1wot n GLY 69 Ca 0.05 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.99 0.10 0.11 1.61 -7.23 -0.89 -4.97 120.40 107.14 1wot s VAL 70 Ca 0.00 -0.81 -0.33 0.00 -1.81 0.00 0.00 61.98 59.03 1wot s VAL 70 Cb 0.00 -0.32 -0.18 0.00 0.56 0.00 0.00 36.38 36.44 1wot s VAL 70 CO 0.00 -0.45 0.77 0.54 -0.31 0.00 0.00 175.10 175.66 1wot n ARG 71 N 1.58 0.02 -4.28 4.82 5.12 -1.26 -4.56 116.66 118.10 1wot n ARG 71 Ca -0.23 0.01 -0.18 0.00 -1.93 0.00 0.00 57.85 55.52 1wot n ARG 71 Cb 0.55 -1.23 -0.14 0.00 -1.16 0.00 0.00 32.46 30.48 1wot n ARG 71 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1wot s VAL 72 N -0.55 0.74 -0.24 1.55 1.01 -1.26 -4.35 120.40 117.30 1wot s VAL 72 Ca 0.76 -0.64 0.02 0.00 0.00 0.00 0.00 61.98 62.12 1wot s VAL 72 Cb -1.08 -0.67 0.05 0.00 0.00 0.00 0.00 36.38 34.69 1wot s VAL 72 CO 0.56 0.04 -0.11 -1.81 0.00 0.00 0.00 175.10 173.78 1wot s ASP 73 N -0.67 4.02 -0.13 3.32 1.11 -0.19 -4.95 116.67 119.18 1wot s ASP 73 Ca 0.00 -1.19 -0.06 0.00 0.18 0.00 0.00 52.55 51.48 1wot s ASP 73 Cb -0.05 -1.42 -0.04 0.00 1.07 0.00 0.00 42.92 42.47 1wot s ASP 73 CO 0.00 -0.17 0.09 -0.63 1.18 0.00 0.00 175.17 175.65 1wot s ILE 74 N 1.22 5.10 0.06 0.77 1.01 -1.26 -1.56 121.20 126.54 1wot s ILE 74 Ca -0.06 0.06 0.10 0.00 0.00 0.00 0.00 60.65 60.75 1wot s ILE 74 Cb -0.18 -3.23 -0.03 0.00 0.01 0.00 0.00 42.46 39.02 1wot s ILE 74 CO -0.07 0.57 -0.26 -0.69 0.00 0.00 0.00 174.94 174.49 1wot s VAL 75 N -0.62 2.16 -0.12 2.92 1.01 0.44 -4.92 120.40 121.27 1wot s VAL 75 Ca 0.12 -1.46 0.01 0.00 0.00 0.00 0.00 61.98 60.64 1wot s VAL 75 Cb -0.12 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.39 1wot s VAL 75 CO 0.02 0.31 -0.14 -0.94 0.00 0.00 0.00 175.10 174.35 1wot s SER 76 N -1.41 3.93 0.27 3.32 1.04 -1.26 -0.07 113.70 119.53 1wot s SER 76 Ca 0.12 -0.33 -0.07 0.00 0.48 0.00 0.00 55.95 56.16 1wot s SER 76 Cb -0.10 -1.49 0.49 0.00 0.10 0.00 0.00 66.02 65.02 1wot s SER 76 CO 0.03 0.19 1.58 -0.33 0.98 0.00 0.00 173.24 175.69 1wot h GLU 77 N 6.52 0.02 -0.16 4.02 5.08 -1.86 0.51 114.58 128.71 1wot h GLU 77 Ca -0.28 -0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.13 1wot h GLU 77 Cb 1.21 -0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.39 1wot h GLU 77 CO 0.54 0.01 -0.29 -0.09 -1.00 0.00 0.00 179.01 178.18 1wot h ARG 78 N 0.02 -0.34 0.00 2.33 2.43 -1.95 0.66 114.38 117.53 1wot h ARG 78 Ca 0.47 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.63 1wot h ARG 78 Cb 0.80 0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.42 1wot h ARG 78 CO -0.89 -0.23 -0.14 0.78 -1.51 0.00 0.00 179.97 177.98 1wot h GLY 79 N -0.35 0.00 -0.49 2.80 0.00 -0.79 -3.43 103.07 100.81 1wot h GLY 79 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.24 1wot h GLY 79 CO -0.36 0.00 -0.05 1.04 0.00 0.00 0.00 176.54 177.17 1wot n LEU 80 N -4.11 0.00 -4.69 3.11 4.77 0.14 -4.98 117.00 111.23 1wot n LEU 80 Ca -0.02 -0.50 -0.26 0.00 -0.03 0.00 0.00 56.01 55.20 1wot n LEU 80 Cb 0.22 -0.52 -0.09 0.00 -2.33 0.00 0.00 43.42 40.70 1wot n LEU 80 CO 0.34 -2.05 -0.21 0.00 -1.33 0.00 0.00 177.39 174.13 1wot s ALA 81 N -2.31 3.42 0.00 -1.18 0.00 -1.26 -4.95 121.76 115.48 1wot s ALA 81 Ca 0.36 -2.19 -0.21 0.00 0.00 0.00 0.00 51.96 49.92 1wot s ALA 81 Cb -0.06 -0.16 -0.22 0.00 0.00 0.00 0.00 23.12 22.68 1wot s ALA 81 CO 0.29 -0.15 1.12 -1.00 0.00 0.00 0.00 175.76 176.03 1wot h PRO 82 N 1.57 0.37 0.00 0.00 0.13 -1.96 0.62 132.00 132.73 1wot h PRO 82 Ca -0.43 -0.36 -0.10 0.00 -0.87 0.00 0.00 66.00 64.23 1wot h PRO 82 Cb 1.25 0.09 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1wot h PRO 82 CO 0.74 1.03 -0.50 0.07 -0.23 0.00 0.00 178.00 179.11 1wot h ARG 83 N -0.15 0.00 0.08 0.86 0.11 -2.00 -2.86 114.38 110.42 1wot h ARG 83 Ca -0.05 0.00 -0.18 0.00 0.10 0.00 0.00 59.98 59.85 1wot h ARG 83 Cb 1.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.25 1wot h ARG 83 CO 0.10 0.50 -0.88 -0.07 0.10 0.00 0.00 179.97 179.72 1wot h LEU 84 N 0.00 0.26 -0.28 0.08 3.38 -1.97 -3.17 115.31 113.61 1wot h LEU 84 Ca -0.00 -0.87 0.06 0.00 0.09 0.00 0.00 57.88 57.16 1wot h LEU 84 Cb 1.30 -0.08 -0.07 0.00 0.09 0.00 0.00 40.66 41.90 1wot h LEU 84 CO 0.06 1.39 -0.15 -0.09 0.09 0.00 0.00 178.44 179.74 1wot h ARG 85 N -0.59 -0.11 -0.89 1.13 2.43 0.19 1.23 114.38 117.78 1wot h ARG 85 Ca -0.19 0.01 0.10 0.00 -0.81 0.00 0.00 59.98 59.08 1wot h ARG 85 Cb 1.48 0.02 -0.08 0.00 -0.42 0.00 0.00 29.97 30.98 1wot h ARG 85 CO 0.03 -0.07 0.53 1.49 -1.51 0.00 0.00 179.97 180.44 1wot h GLU 86 N -0.11 0.85 -0.18 0.20 4.81 -1.65 0.11 114.58 118.61 1wot h GLU 86 Ca 0.15 -0.05 -0.18 0.00 -0.13 0.00 0.00 59.36 59.15 1wot h GLU 86 Cb 0.34 -0.19 -0.00 0.00 0.63 0.00 0.00 28.75 29.52 1wot h GLU 86 CO -0.35 0.56 -0.62 1.96 -0.73 0.00 0.00 179.01 179.83 1wot h GLN 87 N 0.88 0.63 -0.75 1.92 4.20 -1.08 -3.07 115.11 117.83 1wot h GLN 87 Ca 0.43 -0.43 0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wot h GLN 87 Cb 0.38 0.07 -0.04 0.00 0.30 0.00 0.00 27.48 28.18 1wot h GLN 87 CO -0.24 1.05 0.50 0.28 -0.67 0.00 0.00 178.83 179.75 1wot h VAL 88 N 0.46 1.19 -0.85 -0.54 2.07 0.29 -1.02 116.25 117.85 1wot h VAL 88 Ca -0.01 -0.35 0.09 0.00 0.82 0.00 0.00 66.70 67.26 1wot h VAL 88 Cb 1.20 0.08 -0.06 0.00 -1.52 0.00 0.00 31.29 30.99 1wot h VAL 88 CO 0.12 0.19 0.55 -0.07 0.02 0.00 0.00 177.57 178.38 1wot h LEU 89 N 1.01 0.75 -2.64 2.57 3.38 -0.77 1.95 115.31 121.57 1wot h LEU 89 Ca 0.28 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.27 1wot h LEU 89 Cb -0.11 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.50 1wot h LEU 89 CO -0.06 0.45 0.03 0.03 0.09 0.00 0.00 178.44 178.98 1wot h ARG 90 N 0.84 0.00 0.00 1.13 -0.00 -1.11 -2.90 114.38 112.34 1wot h ARG 90 Ca 0.39 0.00 -0.31 0.00 -0.50 0.00 0.00 59.98 59.57 1wot h ARG 90 Cb 0.40 0.00 -0.05 0.00 0.00 0.00 0.00 29.97 30.32 1wot h ARG 90 CO -0.16 0.00 -2.10 0.39 0.00 0.00 0.00 179.97 178.10 1wot n GLU 91 N -3.50 0.46 -1.57 0.04 -0.58 0.14 -4.97 120.64 110.66 1wot n GLU 91 Ca -0.03 0.14 -0.65 0.00 -0.42 0.00 0.00 57.16 56.21 1wot n GLU 91 Cb 0.11 -1.32 -0.11 0.00 -0.57 0.00 0.00 31.44 29.56 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 -3.39 -0.75 -2.38 0.62 0.00 0.62 -4.54 120.51 110.68 1wot n ALA 92 Ca -0.36 0.38 -0.30 0.00 0.00 0.00 0.00 53.44 53.16 1wot n ALA 92 Cb 0.83 -1.99 -0.14 0.00 0.00 0.00 0.00 19.45 18.15 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 4.13 2.35 0.29 0.00 -5.25 0.20 -4.77 121.20 118.16 1wot s ILE 93 Ca 1.10 -1.34 -0.29 0.00 -0.99 0.00 0.00 60.65 59.14 1wot s ILE 93 Cb -1.49 -1.95 -0.09 0.00 2.95 0.00 0.00 42.46 41.89 1wot s ILE 93 CO 0.76 0.35 1.08 -2.16 -1.79 0.00 0.00 174.94 173.17 1wot s PRO 94 N -1.33 4.59 0.00 0.37 0.04 -1.26 0.71 135.00 138.12 1wot s PRO 94 Ca 0.13 1.73 0.05 0.00 0.04 0.00 0.00 61.00 62.95 1wot s PRO 94 Cb -0.10 -3.10 0.04 0.00 0.04 0.00 0.00 34.50 31.38 1wot s PRO 94 CO 0.03 0.19 0.66 -0.11 0.04 0.00 0.00 177.00 177.81