#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 -0.00 0.00 1.61 0.01 -1.26 -5.07 113.70 108.99 1wot s SER -1 Ca 0.00 0.00 0.00 0.00 1.31 0.00 0.00 55.95 57.26 1wot s SER -1 Cb 0.00 1.00 0.00 0.00 0.21 0.00 0.00 66.02 67.23 1wot s SER -1 CO 0.00 -0.00 0.00 1.41 0.41 0.00 0.00 173.24 175.06 1wot n HIS 0 N 4.50 0.00 -3.14 2.43 -0.00 -1.26 -5.15 115.22 112.59 1wot n HIS 0 Ca -0.06 0.00 0.06 0.00 -0.00 0.00 0.00 57.72 57.72 1wot n HIS 0 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.55 1wot n HIS 0 CO 0.00 0.00 0.00 -1.64 -0.00 0.00 0.00 176.34 174.70 1wot s MET 1 N -1.04 0.05 0.40 -0.41 1.00 -1.26 -4.88 119.30 113.16 1wot s MET 1 Ca 0.00 0.05 0.07 0.00 0.00 0.00 0.00 55.69 55.81 1wot s MET 1 Cb 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 34.83 34.78 1wot s MET 1 CO 0.00 -0.09 0.04 0.34 0.00 0.00 0.00 175.02 175.31 1wot s ASP 2 N 2.97 4.00 0.11 3.03 2.15 -1.26 -5.00 116.67 122.67 1wot s ASP 2 Ca 0.32 -1.28 -0.18 0.00 0.43 0.00 0.00 52.55 51.83 1wot s ASP 2 Cb 0.00 -0.42 -0.06 0.00 -0.30 0.00 0.00 42.92 42.14 1wot s ASP 2 CO -0.22 -0.45 1.64 -0.07 -0.17 0.00 0.00 175.17 175.90 1wot h LEU 3 N 1.71 0.38 -1.33 -1.34 -0.00 -1.98 0.22 115.31 112.98 1wot h LEU 3 Ca -0.44 -0.18 0.15 0.00 -0.00 0.00 0.00 57.88 57.41 1wot h LEU 3 Cb 1.24 -0.10 -0.07 0.00 -0.00 0.00 0.00 40.66 41.74 1wot h LEU 3 CO 0.77 0.46 0.57 1.05 -0.00 0.00 0.00 178.44 181.29 1wot h GLU 4 N 0.28 0.63 0.04 1.13 -0.00 -2.00 0.12 114.58 114.78 1wot h GLU 4 Ca 0.09 -0.04 -0.22 0.00 -0.00 0.00 0.00 59.36 59.19 1wot h GLU 4 Cb 0.21 -0.14 -0.02 0.00 -0.00 0.00 0.00 28.75 28.80 1wot h GLU 4 CO -0.01 0.42 -1.04 1.15 -0.00 0.00 0.00 179.01 179.54 1wot h THR 5 N 0.65 1.61 0.23 -1.06 2.02 -1.83 -2.35 112.91 112.18 1wot h THR 5 Ca 0.44 -3.13 0.01 0.00 0.77 0.00 0.00 66.41 64.50 1wot h THR 5 Cb 0.75 2.78 -0.02 0.00 -1.74 0.00 0.00 68.15 69.91 1wot h THR 5 CO -0.20 0.90 -0.28 -0.07 0.37 0.00 0.00 175.52 176.25 1wot h LEU 6 N 0.04 -0.77 -1.15 2.58 -0.00 0.20 1.23 115.31 117.44 1wot h LEU 6 Ca -0.05 0.08 -0.09 0.00 -0.00 0.00 0.00 57.88 57.82 1wot h LEU 6 Cb 1.76 0.27 -0.01 0.00 -0.00 0.00 0.00 40.66 42.68 1wot h LEU 6 CO 0.15 -0.39 -0.41 0.08 -0.00 0.00 0.00 178.44 177.86 1wot h ARG 7 N -0.56 0.00 -0.05 1.13 0.11 -1.40 0.12 114.38 113.73 1wot h ARG 7 Ca 0.00 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.07 1wot h ARG 7 Cb 0.54 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.62 1wot h ARG 7 CO -0.09 0.41 -0.02 0.00 0.10 0.00 0.00 179.97 180.37 1wot h ALA 8 N 1.59 0.07 -0.08 0.08 0.00 -0.75 -1.72 119.26 118.44 1wot h ALA 8 Ca -0.00 -0.22 -0.11 0.00 0.00 0.00 0.00 54.91 54.57 1wot h ALA 8 Cb 0.76 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1wot h ALA 8 CO 0.05 -0.20 -0.45 -0.09 0.00 0.00 0.00 179.25 178.57 1wot h ARG 9 N -0.28 0.19 -0.08 0.00 1.12 0.16 -2.60 114.38 112.89 1wot h ARG 9 Ca 0.01 -0.10 -0.06 0.00 -1.11 0.00 0.00 59.98 58.72 1wot h ARG 9 Cb 0.45 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 30.40 1wot h ARG 9 CO 0.01 0.61 -0.22 0.00 -3.11 0.00 0.00 179.97 177.25 1wot h ARG 10 N 0.16 0.14 -0.09 0.20 -0.00 -0.64 0.74 114.38 114.88 1wot h ARG 10 Ca 0.01 -0.04 -0.02 0.00 -0.50 0.00 0.00 59.98 59.43 1wot h ARG 10 Cb 0.86 -0.02 -0.00 0.00 0.00 0.00 0.00 29.97 30.81 1wot h ARG 10 CO 0.07 0.36 -0.02 1.49 0.00 0.00 0.00 179.97 181.87 1wot h GLU 11 N 0.13 0.17 -0.08 0.04 4.81 -0.92 0.63 114.58 119.36 1wot h GLU 11 Ca 0.02 -0.06 -0.20 0.00 -0.13 0.00 0.00 59.36 58.99 1wot h GLU 11 Cb 0.47 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 29.84 1wot h GLU 11 CO 0.03 0.47 -0.77 0.00 -0.73 0.00 0.00 179.01 178.01 1wot h ALA 12 N 0.69 0.50 -0.24 2.92 0.00 -1.39 -2.86 119.26 118.89 1wot h ALA 12 Ca 0.02 -0.62 -0.10 0.00 0.00 0.00 0.00 54.91 54.21 1wot h ALA 12 Cb 0.41 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1wot h ALA 12 CO 0.01 0.75 -0.29 0.28 0.00 0.00 0.00 179.25 180.00 1wot h VAL 13 N 0.33 1.28 -0.81 0.00 2.07 0.56 -2.48 116.25 117.19 1wot h VAL 13 Ca -0.04 -1.35 -0.02 0.00 0.82 0.00 0.00 66.70 66.10 1wot h VAL 13 Cb 1.37 1.42 -0.04 0.00 -1.52 0.00 0.00 31.29 32.52 1wot h VAL 13 CO 0.14 0.43 0.42 -0.07 0.02 0.00 0.00 177.57 178.51 1wot h LEU 14 N 0.42 1.02 -0.46 2.57 -0.00 0.39 1.56 115.31 120.81 1wot h LEU 14 Ca 0.06 -0.11 -0.01 0.00 -0.00 0.00 0.00 57.88 57.81 1wot h LEU 14 Cb 0.73 -0.26 -0.02 0.00 -0.00 0.00 0.00 40.66 41.11 1wot h LEU 14 CO 0.06 0.84 0.24 -1.28 -0.00 0.00 0.00 178.44 178.30 1wot h SER 15 N 1.13 0.59 0.76 -0.43 0.87 -1.25 -1.74 113.55 113.47 1wot h SER 15 Ca 0.28 -0.11 -0.16 0.00 -1.23 0.00 0.00 61.79 60.58 1wot h SER 15 Cb 0.06 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 61.85 1wot h SER 15 CO -0.04 0.52 -0.76 0.17 -0.53 0.00 0.00 176.83 176.19 1wot h LEU 16 N 0.60 0.00 -0.78 2.23 8.10 -1.00 -2.74 115.31 121.72 1wot h LEU 16 Ca 0.16 -0.00 0.07 0.00 0.11 0.00 0.00 57.88 58.22 1wot h LEU 16 Cb 0.08 -0.00 -0.06 0.00 -0.44 0.00 0.00 40.66 40.24 1wot h LEU 16 CO -0.02 0.76 0.46 0.00 -4.11 0.00 0.00 178.44 175.53 1wot h ALA 18 N 1.39 0.90 -0.42 0.00 0.00 -1.24 1.54 119.26 121.44 1wot h ALA 18 Ca 0.35 -0.51 -0.13 0.00 0.00 0.00 0.00 54.91 54.63 1wot h ALA 18 Cb 0.22 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1wot h ALA 18 CO -0.19 0.69 -0.24 0.00 0.00 0.00 0.00 179.25 179.51 1wot h ARG 19 N 0.21 0.90 -0.01 0.00 3.08 -0.59 -3.00 114.38 114.96 1wot h ARG 19 Ca 0.00 -0.41 -0.19 0.00 0.07 0.00 0.00 59.98 59.45 1wot h ARG 19 Cb 1.03 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 31.05 1wot h ARG 19 CO 0.09 1.06 -0.83 0.45 -1.07 0.00 0.00 179.97 179.66 1wot h HIS 20 N 0.73 0.35 0.00 3.04 3.86 0.76 -3.48 115.15 120.41 1wot h HIS 20 Ca 0.09 -0.18 0.00 0.00 -1.16 0.00 0.00 60.37 59.12 1wot h HIS 20 Cb 0.81 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.24 1wot h HIS 20 CO 0.06 0.97 0.00 0.41 0.86 0.00 0.00 177.93 180.23 1wot n GLY 21 N 0.77 0.71 3.15 2.45 0.00 0.56 -4.89 105.19 107.94 1wot n GLY 21 Ca -0.04 -0.34 -0.28 0.00 0.00 0.00 0.00 46.02 45.37 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 -0.62 1.70 0.00 4.61 0.00 0.50 -3.34 121.76 124.60 1wot s ALA 22 Ca 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.22 1wot s ALA 22 Cb 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 23.12 22.52 1wot s ALA 22 CO 0.00 0.27 0.00 1.33 0.00 0.00 0.00 175.76 177.36 1wot n VAL 23 N 3.33 0.00 -2.57 0.00 0.24 0.13 -3.95 118.33 115.50 1wot n VAL 23 Ca -0.19 0.00 -0.06 0.00 -2.04 0.00 0.00 64.34 62.04 1wot n VAL 23 Cb 0.53 0.00 -0.01 0.00 -1.47 0.00 0.00 33.84 32.88 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 0.00 -2.39 -1.49 7.34 5.12 -1.26 -2.76 116.66 121.22 1wot n ARG 24 Ca 0.00 0.02 -0.43 0.00 -1.93 0.00 0.00 57.85 55.51 1wot n ARG 24 Cb 0.00 -3.94 -0.09 0.00 -1.16 0.00 0.00 32.46 27.27 1wot n ARG 24 CO 0.00 0.00 0.00 1.33 -1.93 0.00 0.00 177.63 177.03 1wot n VAL 25 N -2.42 0.02 -3.68 1.55 0.24 -1.26 -4.70 118.33 108.08 1wot n VAL 25 Ca 0.02 -0.32 -0.12 0.00 -2.04 0.00 0.00 64.34 61.88 1wot n VAL 25 Cb 0.43 -1.52 -0.06 0.00 -1.47 0.00 0.00 33.84 31.21 1wot n VAL 25 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1wot s ARG 26 N 7.85 0.92 -0.20 7.34 0.52 -1.24 -4.17 118.95 129.98 1wot s ARG 26 Ca 1.16 -0.45 -0.03 0.00 -0.52 0.00 0.00 55.73 55.89 1wot s ARG 26 Cb -0.83 0.41 -0.01 0.00 0.52 0.00 0.00 34.95 35.03 1wot s ARG 26 CO 0.43 -0.32 -0.06 0.54 0.02 0.00 0.00 175.30 175.91 1wot s VAL 27 N -2.69 3.35 0.09 3.52 0.11 0.53 -2.98 120.40 122.32 1wot s VAL 27 Ca -0.04 -0.51 0.09 0.00 -2.93 0.00 0.00 61.98 58.58 1wot s VAL 27 Cb -0.00 -2.50 -0.03 0.00 -1.53 0.00 0.00 36.38 32.32 1wot s VAL 27 CO -0.04 0.45 -0.23 0.72 -3.33 0.00 0.00 175.10 172.67 1wot s PHE 28 N 1.14 2.00 0.00 1.54 -0.12 -1.24 -0.28 117.98 121.02 1wot s PHE 28 Ca 0.02 -0.40 0.00 0.00 -0.05 0.00 0.00 56.93 56.50 1wot s PHE 28 Cb -0.14 -1.13 0.00 0.00 -0.63 0.00 0.00 43.02 41.12 1wot s PHE 28 CO -0.01 0.20 0.00 0.41 -0.05 0.00 0.00 175.22 175.77 1wot n GLY 29 N 1.34 -0.65 0.35 1.99 0.00 -1.26 -4.43 105.19 102.52 1wot n GLY 29 Ca -0.18 -2.19 0.00 0.00 0.00 0.00 0.00 46.02 43.65 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 0.86 -0.46 1.61 4.64 -1.97 -0.59 113.55 117.64 1wot h SER 30 Ca 0.00 -0.03 0.02 0.00 -0.47 0.00 0.00 61.79 61.31 1wot h SER 30 Cb 0.00 -0.22 -0.02 0.00 -0.31 0.00 0.00 62.40 61.85 1wot h SER 30 CO 0.00 0.64 0.31 -0.37 -0.87 0.00 0.00 176.83 176.54 1wot h VAL 31 N 1.01 1.07 -0.78 0.95 -1.51 -1.65 0.34 116.25 115.67 1wot h VAL 31 Ca 0.27 -0.19 0.03 0.00 -1.23 0.00 0.00 66.70 65.58 1wot h VAL 31 Cb -0.08 0.47 -0.05 0.00 -2.13 0.00 0.00 31.29 29.50 1wot h VAL 31 CO -0.05 0.10 0.50 0.00 -1.23 0.00 0.00 177.57 176.88 1wot h ALA 32 N 1.73 1.02 0.00 5.19 0.00 -1.31 0.22 119.26 126.11 1wot h ALA 32 Ca 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1wot h ALA 32 Cb 0.05 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1wot h ALA 32 CO -0.04 0.31 0.00 0.54 0.00 0.00 0.00 179.25 180.06 1wot n ARG 33 N -4.60 0.83 -1.73 0.00 5.12 -0.29 -4.86 116.66 111.13 1wot n ARG 33 Ca 0.09 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.01 1wot n ARG 33 Cb 0.08 -1.50 0.00 0.00 -1.16 0.00 0.00 32.46 29.88 1wot n ARG 33 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wot n GLY 34 N 1.01 0.94 3.18 -0.13 0.00 0.79 -5.07 105.19 105.91 1wot n GLY 34 Ca 0.21 -0.53 -0.32 0.00 0.00 0.00 0.00 46.02 45.38 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 -3.53 3.03 0.00 1.61 0.41 0.10 -4.95 118.70 115.38 1wot s GLU 35 Ca 0.00 -0.86 0.00 0.00 -0.41 0.00 0.00 54.97 53.70 1wot s GLU 35 Cb 0.00 -2.42 0.00 0.00 -1.78 0.00 0.00 34.13 29.93 1wot s GLU 35 CO 0.00 0.01 0.00 0.00 -0.49 0.00 0.00 175.26 174.78 1wot n ALA 36 N 4.00 0.00 -1.31 5.21 0.00 -1.26 -1.93 120.51 125.21 1wot n ALA 36 Ca -0.20 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.14 1wot n ALA 36 Cb 0.52 0.00 0.11 0.00 0.00 0.00 0.00 19.45 20.08 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 -1.17 0.00 0.00 0.00 -1.26 -4.86 116.66 109.37 1wot n ARG 37 Ca 0.00 -0.99 0.13 0.00 -0.00 0.00 0.00 57.85 56.99 1wot n ARG 37 Cb 0.00 -0.74 0.71 0.00 -0.00 0.00 0.00 32.46 32.43 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 -2.71 0.62 -0.54 2.89 1.02 -1.26 -2.41 120.64 118.25 1wot n GLU 38 Ca 0.08 0.02 0.05 0.00 -0.02 0.00 0.00 57.16 57.29 1wot n GLU 38 Cb 0.30 -1.50 0.08 0.00 -0.02 0.00 0.00 31.44 30.29 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 -1.12 1.18 -4.94 1.62 2.03 -1.26 -5.03 116.55 109.02 1wot n ASP 39 Ca 0.16 -2.63 -0.26 0.00 0.52 0.00 0.00 54.79 52.58 1wot n ASP 39 Cb 0.13 -0.34 -0.03 0.00 -0.72 0.00 0.00 41.12 40.17 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 -2.10 6.35 0.44 1.67 0.15 -1.01 -5.11 113.70 114.09 1wot s SER 40 Ca 0.22 0.26 0.02 0.00 0.70 0.00 0.00 55.95 57.15 1wot s SER 40 Cb 0.21 -1.95 0.00 0.00 -1.71 0.00 0.00 66.02 62.58 1wot s SER 40 CO -0.03 -0.01 0.64 1.51 1.20 0.00 0.00 173.24 176.54 1wot s ASP 41 N -3.33 5.75 -0.12 5.45 1.47 -1.26 -4.84 116.67 119.79 1wot s ASP 41 Ca 0.36 0.08 0.00 0.00 1.18 0.00 0.00 52.55 54.17 1wot s ASP 41 Cb -0.11 -1.29 -0.02 0.00 -0.34 0.00 0.00 42.92 41.17 1wot s ASP 41 CO 0.29 -0.72 -0.13 -0.22 0.68 0.00 0.00 175.17 175.07 1wot s LEU 42 N -4.49 2.72 -0.25 2.11 1.98 -1.26 -4.88 118.68 114.61 1wot s LEU 42 Ca 0.50 -0.31 -0.06 0.00 -2.89 0.00 0.00 54.13 51.37 1wot s LEU 42 Cb -0.10 -1.60 -0.01 0.00 0.66 0.00 0.00 46.19 45.13 1wot s LEU 42 CO 0.36 0.19 0.03 -1.81 -1.89 0.00 0.00 176.35 173.23 1wot s ASP 43 N 0.19 4.83 -0.08 3.68 1.01 -1.26 -1.11 116.67 123.94 1wot s ASP 43 Ca -0.08 -0.37 0.01 0.00 0.71 0.00 0.00 52.55 52.82 1wot s ASP 43 Cb -0.15 -1.85 0.02 0.00 1.01 0.00 0.00 42.92 41.95 1wot s ASP 43 CO 0.05 -0.06 -0.08 -0.76 0.21 0.00 0.00 175.17 174.52 1wot s LEU 44 N 1.54 1.37 -0.35 1.23 1.02 -0.92 -3.67 118.68 118.90 1wot s LEU 44 Ca 0.05 -0.26 -0.13 0.00 0.02 0.00 0.00 54.13 53.82 1wot s LEU 44 Cb -0.15 -0.74 -0.01 0.00 0.02 0.00 0.00 46.19 45.31 1wot s LEU 44 CO 0.01 -0.05 0.24 -0.22 0.02 0.00 0.00 176.35 176.35 1wot s LEU 45 N 1.15 4.56 -0.07 1.79 2.96 -1.16 -0.23 118.68 127.68 1wot s LEU 45 Ca -0.06 -0.47 0.03 0.00 -0.22 0.00 0.00 54.13 53.41 1wot s LEU 45 Cb -0.14 -2.14 0.01 0.00 0.50 0.00 0.00 46.19 44.42 1wot s LEU 45 CO -0.02 -0.25 -0.15 0.68 -1.32 0.00 0.00 176.35 175.29 1wot s VAL 46 N 1.72 1.37 -0.23 1.68 -7.23 0.49 -3.60 120.40 114.59 1wot s VAL 46 Ca 0.06 -0.63 -0.15 0.00 -1.81 0.00 0.00 61.98 59.46 1wot s VAL 46 Cb -0.18 -1.22 -0.04 0.00 0.56 0.00 0.00 36.38 35.51 1wot s VAL 46 CO 0.10 0.40 0.35 0.00 -0.31 0.00 0.00 175.10 175.65 1wot s ALA 47 N 0.49 3.57 -0.30 1.32 0.00 -1.11 -3.35 121.76 122.37 1wot s ALA 47 Ca -0.14 -0.69 -0.19 0.00 0.00 0.00 0.00 51.96 50.95 1wot s ALA 47 Cb -0.15 -2.62 -0.02 0.00 0.00 0.00 0.00 23.12 20.33 1wot s ALA 47 CO 0.05 -0.43 0.54 -0.06 0.00 0.00 0.00 175.76 175.86 1wot s PHE 48 N 1.58 3.22 0.00 0.00 0.08 -1.26 0.19 117.98 121.79 1wot s PHE 48 Ca 0.16 0.48 0.00 0.00 0.12 0.00 0.00 56.93 57.68 1wot s PHE 48 Cb -0.15 -2.86 0.00 0.00 -0.57 0.00 0.00 43.02 39.44 1wot s PHE 48 CO 0.08 -0.41 0.00 0.39 -0.10 0.00 0.00 175.22 175.18 1wot n GLU 49 N 5.70 0.47 -2.90 0.44 -0.58 -1.21 -4.91 120.64 117.64 1wot n GLU 49 Ca -0.04 0.00 -0.36 0.00 -0.42 0.00 0.00 57.16 56.34 1wot n GLU 49 Cb 0.49 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 31.30 1wot n GLU 49 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 1wot s GLU 50 N -0.70 4.45 0.00 3.49 2.02 -1.26 -3.59 118.70 123.11 1wot s GLU 50 Ca 0.00 1.16 0.00 0.00 0.02 0.00 0.00 54.97 56.15 1wot s GLU 50 Cb 0.00 -2.81 0.00 0.00 0.10 0.00 0.00 34.13 31.42 1wot s GLU 50 CO 0.00 0.31 0.00 0.41 0.02 0.00 0.00 175.26 176.00 1wot n GLY 51 N 0.57 3.19 3.76 -1.39 0.00 -1.26 -5.03 105.19 105.03 1wot n GLY 51 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.46 4.64 0.36 1.61 1.81 -1.24 -5.05 118.95 120.62 1wot s ARG 52 Ca 0.00 1.62 0.03 0.00 -1.72 0.00 0.00 55.73 55.67 1wot s ARG 52 Cb 0.00 -3.09 -0.05 0.00 -0.45 0.00 0.00 34.95 31.36 1wot s ARG 52 CO 0.00 0.27 0.09 0.95 -0.68 0.00 0.00 175.30 175.93 1wot s THR 53 N -1.28 0.90 0.47 0.02 -4.23 -1.26 -4.96 115.64 105.30 1wot s THR 53 Ca 0.46 -2.00 0.19 0.00 -1.18 0.00 0.00 61.69 59.16 1wot s THR 53 Cb -0.27 -2.59 0.37 0.00 1.34 0.00 0.00 72.50 71.34 1wot s THR 53 CO 0.35 0.00 1.97 -0.07 -0.54 0.00 0.00 174.62 176.32 1wot h LEU 54 N 2.00 0.22 -0.77 4.79 -0.00 -1.98 0.15 115.31 119.70 1wot h LEU 54 Ca -0.38 0.01 0.10 0.00 -0.00 0.00 0.00 57.88 57.60 1wot h LEU 54 Cb 1.26 -0.03 -0.07 0.00 -0.00 0.00 0.00 40.66 41.81 1wot h LEU 54 CO 0.64 0.12 0.42 -0.07 -0.00 0.00 0.00 178.44 179.54 1wot h LEU 55 N 0.23 0.58 -0.51 1.67 -0.00 -1.99 0.34 115.31 115.63 1wot h LEU 55 Ca 0.30 0.05 -0.16 0.00 -0.00 0.00 0.00 57.88 58.07 1wot h LEU 55 Cb 0.84 -0.05 -0.01 0.00 -0.00 0.00 0.00 40.66 41.45 1wot h LEU 55 CO -0.06 0.33 -0.51 0.44 -0.00 0.00 0.00 178.44 178.63 1wot h ASP 56 N 0.70 0.68 0.17 -0.43 3.32 -1.10 -1.85 116.42 117.91 1wot h ASP 56 Ca 0.38 -0.35 -0.00 0.00 0.02 0.00 0.00 57.03 57.07 1wot h ASP 56 Cb 0.37 -0.19 -0.00 0.00 0.22 0.00 0.00 39.33 39.72 1wot h ASP 56 CO -0.26 1.07 -0.11 0.45 -1.72 0.00 0.00 179.24 178.67 1wot h HIS 57 N 0.48 -0.28 -0.95 4.55 3.86 -0.23 0.28 115.15 122.86 1wot h HIS 57 Ca 0.02 -0.00 0.02 0.00 -1.16 0.00 0.00 60.37 59.25 1wot h HIS 57 Cb 1.06 0.10 -0.05 0.00 1.06 0.00 0.00 27.41 29.58 1wot h HIS 57 CO 0.05 -0.17 0.63 0.00 0.86 0.00 0.00 177.93 179.30 1wot h ALA 58 N 0.55 1.35 -0.53 2.45 0.00 -0.40 0.75 119.26 123.43 1wot h ALA 58 Ca -0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1wot h ALA 58 Cb 0.23 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1wot h ALA 58 CO 0.01 0.57 0.13 0.00 0.00 0.00 0.00 179.25 179.97 1wot h ARG 59 N 1.25 0.80 -0.00 0.00 2.47 -0.68 0.28 114.38 118.50 1wot h ARG 59 Ca 0.37 -0.16 -0.11 0.00 -1.26 0.00 0.00 59.98 58.82 1wot h ARG 59 Cb -0.07 -0.12 0.01 0.00 -1.65 0.00 0.00 29.97 28.14 1wot h ARG 59 CO -0.10 0.72 -0.42 1.25 0.56 0.00 0.00 179.97 181.99 1wot h LEU 60 N 0.78 0.37 -0.92 3.04 6.46 0.92 0.12 115.31 126.08 1wot h LEU 60 Ca 0.17 -0.77 0.05 0.00 -0.12 0.00 0.00 57.88 57.21 1wot h LEU 60 Cb 0.28 -0.11 -0.06 0.00 -0.73 0.00 0.00 40.66 40.03 1wot h LEU 60 CO -0.00 1.09 0.59 0.07 -0.62 0.00 0.00 178.44 179.57 1wot h LYS 61 N -0.32 1.08 -0.10 1.25 5.09 0.66 1.48 116.57 125.71 1wot h LYS 61 Ca -0.05 -0.06 -0.21 0.00 0.09 0.00 0.00 60.65 60.42 1wot h LYS 61 Cb 1.15 -0.24 0.00 0.00 0.10 0.00 0.00 32.23 33.24 1wot h LYS 61 CO 0.08 0.71 -0.78 1.37 -2.09 0.00 0.00 179.45 178.74 1wot h LEU 62 N 1.11 0.68 -0.69 7.07 8.10 -0.47 -0.68 115.31 130.42 1wot h LEU 62 Ca 0.38 -0.46 -0.12 0.00 0.11 0.00 0.00 57.88 57.79 1wot h LEU 62 Cb 0.09 -0.20 -0.01 0.00 -0.44 0.00 0.00 40.66 40.09 1wot h LEU 62 CO -0.15 1.23 -0.29 0.00 -4.11 0.00 0.00 178.44 175.12 1wot h ALA 63 N 0.75 0.87 -0.23 0.17 0.00 0.45 -0.56 119.26 120.72 1wot h ALA 63 Ca -0.05 -0.39 -0.16 0.00 0.00 0.00 0.00 54.91 54.31 1wot h ALA 63 Cb 1.39 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 1wot h ALA 63 CO 0.15 0.63 -0.51 -0.07 0.00 0.00 0.00 179.25 179.44 1wot h LEU 64 N 0.60 0.71 -1.20 0.00 3.38 0.21 -2.43 115.31 116.57 1wot h LEU 64 Ca 0.07 -0.36 -0.07 0.00 0.09 0.00 0.00 57.88 57.61 1wot h LEU 64 Cb 0.79 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 1wot h LEU 64 CO 0.07 1.09 -0.34 -0.33 0.09 0.00 0.00 178.44 179.02 1wot h GLU 65 N 0.50 0.00 -0.15 1.13 5.08 -0.83 -2.12 114.58 118.19 1wot h GLU 65 Ca 0.02 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.27 1wot h GLU 65 Cb 1.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.32 1wot h GLU 65 CO 0.10 0.34 -0.35 0.78 -1.00 0.00 0.00 179.01 178.88 1wot h GLY 66 N 1.57 0.54 0.93 -3.84 0.00 -0.80 1.75 103.07 103.21 1wot h GLY 66 Ca -0.00 -0.67 -0.03 0.00 0.00 0.00 0.00 47.33 46.63 1wot h GLY 66 CO 0.04 0.60 0.13 -2.00 0.00 0.00 0.00 176.54 175.31 1wot h LEU 67 N 0.11 0.52 0.00 3.11 5.85 -1.30 -2.18 115.31 121.42 1wot h LEU 67 Ca -0.00 -0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.53 1wot h LEU 67 Cb 0.96 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1wot h LEU 67 CO 0.08 0.57 -0.24 0.18 -0.34 0.00 0.00 178.44 178.69 1wot n LEU 68 N -4.65 0.75 -1.08 2.25 4.77 -0.81 -4.89 117.00 113.33 1wot n LEU 68 Ca -0.01 0.44 -0.11 0.00 -0.03 0.00 0.00 56.01 56.30 1wot n LEU 68 Cb 0.16 -0.27 -0.05 0.00 -2.33 0.00 0.00 43.42 40.93 1wot n LEU 68 CO 0.37 -0.12 -0.11 0.61 -1.33 0.00 0.00 177.39 176.81 1wot n GLY 69 N 1.33 1.06 3.36 -0.72 0.00 0.59 -4.82 105.19 105.98 1wot n GLY 69 Ca 0.05 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.86 1wot n GLY 69 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1wot s VAL 70 N -1.87 0.26 0.21 1.61 -7.23 -0.79 -4.80 120.40 107.80 1wot s VAL 70 Ca 0.00 -2.00 -0.31 0.00 -1.81 0.00 0.00 61.98 57.86 1wot s VAL 70 Cb 0.00 -2.46 -0.10 0.00 0.56 0.00 0.00 36.38 34.38 1wot s VAL 70 CO 0.00 0.00 1.45 -0.60 -0.31 0.00 0.00 175.10 175.64 1wot s ARG 71 N -3.67 4.27 0.02 4.82 6.06 -1.26 -4.48 118.95 124.72 1wot s ARG 71 Ca 0.34 2.26 0.03 0.00 -2.50 0.00 0.00 55.73 55.86 1wot s ARG 71 Cb 0.03 -3.15 -0.02 0.00 0.06 0.00 0.00 34.95 31.88 1wot s ARG 71 CO 0.20 -0.45 -0.09 0.08 -2.50 0.00 0.00 175.30 172.54 1wot s VAL 72 N 0.42 0.72 -0.25 7.11 1.01 -1.26 -4.18 120.40 123.96 1wot s VAL 72 Ca 0.62 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.86 1wot s VAL 72 Cb -0.41 -0.68 0.06 0.00 0.00 0.00 0.00 36.38 35.35 1wot s VAL 72 CO 0.38 -0.07 -0.10 -1.81 0.00 0.00 0.00 175.10 173.50 1wot s ASP 73 N -0.92 4.18 -0.08 3.32 1.11 -0.26 -4.94 116.67 119.08 1wot s ASP 73 Ca -0.02 -1.28 -0.06 0.00 0.18 0.00 0.00 52.55 51.38 1wot s ASP 73 Cb -0.07 -1.45 -0.04 0.00 1.07 0.00 0.00 42.92 42.44 1wot s ASP 73 CO 0.00 -0.19 0.16 -0.63 1.18 0.00 0.00 175.17 175.70 1wot s ILE 74 N 1.19 5.47 0.05 0.77 1.01 -1.26 -2.18 121.20 126.26 1wot s ILE 74 Ca -0.07 0.09 0.07 0.00 0.00 0.00 0.00 60.65 60.74 1wot s ILE 74 Cb -0.19 -3.46 -0.03 0.00 0.01 0.00 0.00 42.46 38.80 1wot s ILE 74 CO -0.06 0.51 -0.18 -0.69 0.00 0.00 0.00 174.94 174.52 1wot s VAL 75 N -1.14 1.48 -0.23 2.92 1.01 0.68 -4.95 120.40 120.17 1wot s VAL 75 Ca 0.20 -1.17 -0.07 0.00 0.00 0.00 0.00 61.98 60.94 1wot s VAL 75 Cb -0.12 -1.31 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 1wot s VAL 75 CO 0.09 0.10 0.06 -0.94 0.00 0.00 0.00 175.10 174.41 1wot s SER 76 N -1.25 5.13 0.45 3.32 1.04 -1.26 -0.38 113.70 120.76 1wot s SER 76 Ca 0.05 -0.17 0.31 0.00 0.48 0.00 0.00 55.95 56.61 1wot s SER 76 Cb -0.09 -1.91 1.41 0.00 0.10 0.00 0.00 66.02 65.53 1wot s SER 76 CO 0.02 0.01 1.67 -0.33 0.98 0.00 0.00 173.24 175.59 1wot h GLU 77 N 7.92 0.13 0.13 4.02 5.08 -1.92 0.14 114.58 130.07 1wot h GLU 77 Ca -0.38 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 57.97 1wot h GLU 77 Cb 1.18 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1wot h GLU 77 CO 0.60 0.08 -0.06 0.00 -1.00 0.00 0.00 179.01 178.63 1wot h ARG 78 N 0.13 -0.17 -0.17 2.33 3.08 -1.93 -2.86 114.38 114.79 1wot h ARG 78 Ca 0.76 0.01 0.05 0.00 0.07 0.00 0.00 59.98 60.87 1wot h ARG 78 Cb 2.45 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 32.53 1wot h ARG 78 CO -0.31 -0.11 0.45 0.78 -1.07 0.00 0.00 179.97 179.72 1wot h GLY 79 N -0.20 0.00 -0.54 0.04 0.00 -1.59 -3.41 103.07 97.38 1wot h GLY 79 Ca -0.02 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.10 1wot h GLY 79 CO 0.03 0.00 -0.09 1.04 0.00 0.00 0.00 176.54 177.52 1wot n LEU 80 N -3.14 0.00 -4.78 3.11 4.77 0.36 -5.01 117.00 112.31 1wot n LEU 80 Ca 0.02 -0.51 -0.23 0.00 -0.03 0.00 0.00 56.01 55.26 1wot n LEU 80 Cb 0.55 -0.57 -0.06 0.00 -2.33 0.00 0.00 43.42 41.01 1wot n LEU 80 CO 0.17 -2.25 -0.12 0.00 -1.33 0.00 0.00 177.39 173.86 1wot s ALA 81 N -2.11 3.70 -0.00 -1.18 0.00 -1.26 -4.95 121.76 115.96 1wot s ALA 81 Ca 0.39 -1.96 -0.21 0.00 0.00 0.00 0.00 51.96 50.18 1wot s ALA 81 Cb -0.07 -0.67 -0.22 0.00 0.00 0.00 0.00 23.12 22.17 1wot s ALA 81 CO 0.32 -0.12 1.12 -1.00 0.00 0.00 0.00 175.76 176.08 1wot h PRO 82 N 1.34 0.36 0.00 0.00 0.13 -1.94 0.55 132.00 132.44 1wot h PRO 82 Ca -0.43 -0.35 -0.09 0.00 -0.87 0.00 0.00 66.00 64.26 1wot h PRO 82 Cb 1.26 0.09 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1wot h PRO 82 CO 0.64 1.02 -0.44 0.07 -0.23 0.00 0.00 178.00 179.06 1wot h ARG 83 N -0.16 0.00 0.14 0.86 0.11 -1.99 -2.92 114.38 110.41 1wot h ARG 83 Ca -0.05 0.00 -0.26 0.00 0.10 0.00 0.00 59.98 59.77 1wot h ARG 83 Cb 1.16 0.00 0.01 0.00 1.11 0.00 0.00 29.97 32.25 1wot h ARG 83 CO 0.09 0.44 -1.27 1.25 0.10 0.00 0.00 179.97 180.58 1wot h LEU 84 N 0.00 0.47 -0.25 0.08 7.12 -1.97 -2.90 115.31 117.87 1wot h LEU 84 Ca -0.00 -0.90 0.05 0.00 0.13 0.00 0.00 57.88 57.16 1wot h LEU 84 Cb 1.29 -0.15 -0.05 0.00 -0.53 0.00 0.00 40.66 41.22 1wot h LEU 84 CO 0.06 1.58 -0.06 -0.09 -0.13 0.00 0.00 178.44 179.79 1wot h ARG 85 N -0.25 -0.00 -0.61 1.25 2.43 0.06 2.08 114.38 119.34 1wot h ARG 85 Ca -0.26 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 58.87 1wot h ARG 85 Cb 1.79 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 31.32 1wot h ARG 85 CO 0.12 -0.00 0.19 1.49 -1.51 0.00 0.00 179.97 180.26 1wot h GLU 86 N -0.00 0.92 -0.21 0.20 4.81 -1.65 1.61 114.58 120.25 1wot h GLU 86 Ca 0.12 -0.17 -0.20 0.00 -0.13 0.00 0.00 59.36 58.97 1wot h GLU 86 Cb 0.19 -0.15 0.01 0.00 0.63 0.00 0.00 28.75 29.43 1wot h GLU 86 CO -0.26 0.79 -0.67 0.37 -0.73 0.00 0.00 179.01 178.51 1wot h GLN 87 N 0.89 0.82 -0.02 1.92 4.15 -1.03 -1.21 115.11 120.63 1wot h GLN 87 Ca 0.20 -0.60 -0.03 0.00 0.77 0.00 0.00 58.65 58.99 1wot h GLN 87 Cb 0.25 0.11 0.00 0.00 0.21 0.00 0.00 27.48 28.05 1wot h GLN 87 CO -0.01 1.22 -0.09 -0.24 -1.93 0.00 0.00 178.83 177.78 1wot h VAL 88 N 0.57 1.50 -0.23 2.39 3.04 0.37 -3.06 116.25 120.83 1wot h VAL 88 Ca -0.03 -1.62 0.06 0.00 -1.01 0.00 0.00 66.70 64.10 1wot h VAL 88 Cb 1.29 2.53 -0.06 0.00 -2.01 0.00 0.00 31.29 33.05 1wot h VAL 88 CO 0.14 0.43 -0.14 -0.07 -1.01 0.00 0.00 177.57 176.92 1wot h LEU 89 N -0.52 -0.47 -1.93 3.16 3.38 0.23 1.61 115.31 120.76 1wot h LEU 89 Ca -0.01 0.10 0.09 0.00 0.09 0.00 0.00 57.88 58.15 1wot h LEU 89 Cb 0.76 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1wot h LEU 89 CO 0.02 -0.18 0.43 0.03 0.09 0.00 0.00 178.44 178.83 1wot h ARG 90 N -0.13 0.00 0.01 1.13 3.08 -1.27 0.27 114.38 117.47 1wot h ARG 90 Ca 0.13 0.00 -0.35 0.00 0.07 0.00 0.00 59.98 59.83 1wot h ARG 90 Cb 0.32 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.31 1wot h ARG 90 CO -0.31 0.00 -2.19 0.39 -1.07 0.00 0.00 179.97 176.79 1wot n GLU 91 N -3.44 0.67 -1.71 0.04 -0.58 0.13 -4.93 120.64 110.82 1wot n GLU 91 Ca 0.05 0.11 -0.43 0.00 -0.42 0.00 0.00 57.16 56.47 1wot n GLU 91 Cb 0.57 -1.61 -0.03 0.00 -0.57 0.00 0.00 31.44 29.81 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 -2.77 2.28 -2.39 0.62 0.00 0.51 -4.54 120.51 114.22 1wot n ALA 92 Ca -0.30 0.40 -0.30 0.00 0.00 0.00 0.00 53.44 53.25 1wot n ALA 92 Cb 1.10 -2.44 -0.13 0.00 0.00 0.00 0.00 19.45 17.98 1wot n ALA 92 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1wot s ILE 93 N 0.58 2.31 0.24 0.00 -4.36 0.62 -4.86 121.20 115.73 1wot s ILE 93 Ca 0.71 -1.56 -0.30 0.00 -0.26 0.00 0.00 60.65 59.25 1wot s ILE 93 Cb -0.55 -1.98 -0.09 0.00 1.25 0.00 0.00 42.46 41.09 1wot s ILE 93 CO 0.41 0.21 1.09 -2.16 0.24 0.00 0.00 174.94 174.73 1wot s PRO 94 N -1.72 4.64 0.00 0.37 0.04 -1.26 -0.35 135.00 136.72 1wot s PRO 94 Ca 0.14 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.94 1wot s PRO 94 Cb -0.10 -3.22 0.00 0.00 0.04 0.00 0.00 34.50 31.21 1wot s PRO 94 CO 0.05 0.18 0.50 -0.11 0.04 0.00 0.00 177.00 177.66