#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 6.88 -0.29 1.61 0.01 -1.26 -4.78 113.70 115.88 1wot s SER -1 Ca 0.00 -2.54 -0.23 0.00 1.31 0.00 0.00 55.95 54.49 1wot s SER -1 Cb 0.00 -2.53 0.15 0.00 0.21 0.00 0.00 66.02 63.84 1wot s SER -1 CO 0.00 -1.08 1.15 -2.28 0.41 0.00 0.00 173.24 171.44 1wot s HIS 0 N 3.60 -0.35 0.26 2.43 5.65 -1.26 -5.19 115.29 120.44 1wot s HIS 0 Ca 0.51 0.81 -0.21 0.00 0.25 0.00 0.00 55.06 56.42 1wot s HIS 0 Cb 0.02 0.38 0.05 0.00 -1.18 0.00 0.00 32.58 31.85 1wot s HIS 0 CO 0.05 -0.17 0.85 0.00 -0.65 0.00 0.00 174.74 174.82 1wot s MET 1 N 0.38 1.69 0.09 2.88 0.00 -1.26 -5.00 119.30 118.09 1wot s MET 1 Ca 0.02 -1.01 -0.22 0.00 0.00 0.00 0.00 55.69 54.48 1wot s MET 1 Cb -0.05 0.53 0.06 0.00 0.00 0.00 0.00 34.83 35.37 1wot s MET 1 CO -0.10 -0.78 0.54 -0.51 0.00 0.00 0.00 175.02 174.16 1wot s ASP 2 N -3.04 -0.46 0.17 -1.18 1.01 -1.26 -5.01 116.67 106.90 1wot s ASP 2 Ca 0.14 0.06 -0.14 0.00 0.71 0.00 0.00 52.55 53.32 1wot s ASP 2 Cb -0.04 0.53 0.10 0.00 1.01 0.00 0.00 42.92 44.51 1wot s ASP 2 CO 0.07 -0.82 1.81 -0.07 0.21 0.00 0.00 175.17 176.36 1wot h LEU 3 N 2.45 0.46 -0.50 1.23 -0.00 -1.99 0.22 115.31 117.18 1wot h LEU 3 Ca -0.32 0.01 -0.01 0.00 -0.00 0.00 0.00 57.88 57.55 1wot h LEU 3 Cb 1.25 -0.09 -0.02 0.00 -0.00 0.00 0.00 40.66 41.80 1wot h LEU 3 CO 0.41 0.33 0.27 -0.33 -0.00 0.00 0.00 178.44 179.11 1wot h GLU 4 N 0.58 0.71 -0.64 1.13 4.39 -2.00 -2.26 114.58 116.49 1wot h GLU 4 Ca 0.20 -0.09 -0.03 0.00 0.34 0.00 0.00 59.36 59.79 1wot h GLU 4 Cb 0.03 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.52 1wot h GLU 4 CO -0.10 0.56 0.29 1.15 -1.16 0.00 0.00 179.01 179.75 1wot h THR 5 N 0.67 1.21 -0.94 1.13 2.02 -1.79 -1.85 112.91 113.36 1wot h THR 5 Ca 0.18 -0.62 0.05 0.00 0.77 0.00 0.00 66.41 66.79 1wot h THR 5 Cb 0.07 0.42 -0.06 0.00 -1.74 0.00 0.00 68.15 66.83 1wot h THR 5 CO -0.03 0.26 0.60 -0.07 0.37 0.00 0.00 175.52 176.65 1wot h LEU 6 N 0.91 0.97 -0.61 2.58 3.38 -0.03 0.27 115.31 122.78 1wot h LEU 6 Ca 0.22 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 58.14 1wot h LEU 6 Cb 0.12 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 1wot h LEU 6 CO -0.03 0.63 0.18 0.03 0.09 0.00 0.00 178.44 179.35 1wot h ARG 7 N 1.12 0.96 0.30 1.13 2.47 -0.92 1.37 114.38 120.80 1wot h ARG 7 Ca 0.40 -0.21 -0.01 0.00 -1.26 0.00 0.00 59.98 58.89 1wot h ARG 7 Cb 0.12 -0.14 0.00 0.00 -1.65 0.00 0.00 29.97 28.30 1wot h ARG 7 CO -0.16 0.86 -0.14 0.00 0.56 0.00 0.00 179.97 181.09 1wot h ALA 8 N 1.06 -0.40 -0.02 0.04 0.00 -0.74 -1.69 119.26 117.51 1wot h ALA 8 Ca 0.20 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.91 1wot h ALA 8 Cb 0.31 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1wot h ALA 8 CO -0.00 -0.72 -0.48 0.07 0.00 0.00 0.00 179.25 178.12 1wot h ARG 9 N -0.41 0.06 -0.55 0.00 0.11 -0.85 -3.00 114.38 109.74 1wot h ARG 9 Ca -0.04 -0.03 0.06 0.00 0.10 0.00 0.00 59.98 60.07 1wot h ARG 9 Cb 0.31 0.00 -0.05 0.00 1.11 0.00 0.00 29.97 31.34 1wot h ARG 9 CO 0.07 0.53 0.25 -0.09 0.10 0.00 0.00 179.97 180.83 1wot h ARG 10 N 0.05 0.46 -0.58 0.08 9.65 0.23 1.25 114.38 125.52 1wot h ARG 10 Ca -0.00 -0.03 0.04 0.00 -1.10 0.00 0.00 59.98 58.89 1wot h ARG 10 Cb 0.87 -0.10 -0.04 0.00 -1.39 0.00 0.00 29.97 29.30 1wot h ARG 10 CO 0.07 0.31 0.32 0.93 2.80 0.00 0.00 179.97 184.40 1wot h GLU 11 N 0.48 0.61 -0.16 0.20 5.08 -1.17 1.37 114.58 120.98 1wot h GLU 11 Ca 0.26 -0.04 -0.17 0.00 -1.00 0.00 0.00 59.36 58.41 1wot h GLU 11 Cb 0.23 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 1wot h GLU 11 CO -0.21 0.40 -0.61 0.00 -1.00 0.00 0.00 179.01 177.59 1wot h ALA 12 N 1.29 0.65 -0.20 3.43 0.00 -1.31 -2.15 119.26 120.97 1wot h ALA 12 Ca 0.25 -0.54 -0.11 0.00 0.00 0.00 0.00 54.91 54.50 1wot h ALA 12 Cb 0.10 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1wot h ALA 12 CO -0.14 0.71 -0.37 0.28 0.00 0.00 0.00 179.25 179.72 1wot h VAL 13 N 0.39 1.30 -0.49 0.00 2.07 0.25 -1.41 116.25 118.36 1wot h VAL 13 Ca -0.01 -1.48 -0.08 0.00 0.82 0.00 0.00 66.70 65.95 1wot h VAL 13 Cb 1.17 1.55 -0.02 0.00 -1.52 0.00 0.00 31.29 32.47 1wot h VAL 13 CO 0.11 0.46 -0.00 -0.07 0.02 0.00 0.00 177.57 178.09 1wot h LEU 14 N 0.36 0.85 -0.31 2.57 -0.00 0.20 1.76 115.31 120.73 1wot h LEU 14 Ca 0.04 -0.31 -0.02 0.00 -0.00 0.00 0.00 57.88 57.59 1wot h LEU 14 Cb 0.82 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 41.24 1wot h LEU 14 CO 0.07 0.95 0.12 0.28 -0.00 0.00 0.00 178.44 179.85 1wot h SER 15 N 0.72 0.44 0.15 -0.43 0.02 -1.13 0.23 113.55 113.54 1wot h SER 15 Ca 0.14 -0.18 -0.19 0.00 -0.84 0.00 0.00 61.79 60.72 1wot h SER 15 Cb 0.51 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.94 1wot h SER 15 CO 0.03 0.50 -0.73 0.17 -1.14 0.00 0.00 176.83 175.65 1wot h LEU 16 N 0.35 0.60 -0.95 5.07 8.10 -1.10 -2.34 115.31 125.04 1wot h LEU 16 Ca 0.10 -0.39 0.05 0.00 0.11 0.00 0.00 57.88 57.75 1wot h LEU 16 Cb 0.20 -0.18 -0.06 0.00 -0.44 0.00 0.00 40.66 40.19 1wot h LEU 16 CO -0.01 1.14 0.62 0.00 -4.11 0.00 0.00 178.44 176.08 1wot h ALA 18 N 1.41 0.96 -0.03 0.00 0.00 -0.81 0.37 119.26 121.16 1wot h ALA 18 Ca 0.39 -0.39 -0.17 0.00 0.00 0.00 0.00 54.91 54.74 1wot h ALA 18 Cb 0.08 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1wot h ALA 18 CO -0.14 0.61 -0.75 0.00 0.00 0.00 0.00 179.25 178.96 1wot h ARG 19 N 0.47 0.22 -0.04 0.00 3.08 -0.44 -2.65 114.38 115.03 1wot h ARG 19 Ca 0.06 -0.20 0.00 0.00 0.07 0.00 0.00 59.98 59.91 1wot h ARG 19 Cb 0.78 0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.88 1wot h ARG 19 CO 0.06 0.87 0.00 0.72 -1.07 0.00 0.00 179.97 180.56 1wot n HIS 20 N -3.76 0.06 -1.14 3.04 8.25 0.41 -4.88 115.22 117.19 1wot n HIS 20 Ca -0.03 -0.03 0.00 0.00 -0.26 0.00 0.00 57.72 57.40 1wot n HIS 20 Cb 0.72 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.83 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 0.82 0.02 2.65 -1.41 0.00 -0.83 -4.70 105.19 101.74 1wot n GLY 21 Ca 0.12 -0.33 -0.23 0.00 0.00 0.00 0.00 46.02 45.57 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 -2.76 0.27 -0.16 4.61 0.00 0.13 -3.69 121.76 120.15 1wot s ALA 22 Ca 0.00 -0.10 0.01 0.00 0.00 0.00 0.00 51.96 51.87 1wot s ALA 22 Cb 0.00 -0.98 -0.10 0.00 0.00 0.00 0.00 23.12 22.04 1wot s ALA 22 CO 0.00 -1.02 -0.15 1.33 0.00 0.00 0.00 175.76 175.92 1wot n VAL 23 N 5.29 0.94 -1.23 0.00 0.24 -0.54 -3.82 118.33 119.21 1wot n VAL 23 Ca -0.06 -0.35 -0.19 0.00 -2.04 0.00 0.00 64.34 61.70 1wot n VAL 23 Cb 0.49 -1.12 -0.12 0.00 -1.47 0.00 0.00 33.84 31.62 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 -3.03 2.22 -1.88 7.34 1.74 -1.25 -4.90 116.66 116.90 1wot n ARG 24 Ca -0.29 -1.63 -0.40 0.00 -0.77 0.00 0.00 57.85 54.75 1wot n ARG 24 Cb 0.80 -2.08 -0.03 0.00 -1.02 0.00 0.00 32.46 30.14 1wot n ARG 24 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1wot s VAL 25 N -0.45 3.29 0.05 1.55 0.11 -1.26 -3.69 120.40 120.01 1wot s VAL 25 Ca 0.63 0.25 -0.17 0.00 -2.93 0.00 0.00 61.98 59.77 1wot s VAL 25 Cb 0.35 -3.53 0.03 0.00 -1.53 0.00 0.00 36.38 31.70 1wot s VAL 25 CO -0.10 -0.42 0.38 -0.13 -3.33 0.00 0.00 175.10 171.50 1wot s ARG 26 N 6.62 0.91 -0.26 1.54 0.52 -1.10 -4.52 118.95 122.66 1wot s ARG 26 Ca 0.82 -0.44 -0.02 0.00 -0.52 0.00 0.00 55.73 55.58 1wot s ARG 26 Cb -0.20 0.40 0.03 0.00 0.52 0.00 0.00 34.95 35.70 1wot s ARG 26 CO 0.29 -0.31 -0.05 0.54 0.02 0.00 0.00 175.30 175.79 1wot s VAL 27 N -2.65 2.94 0.09 3.52 0.11 -0.73 -2.26 120.40 121.42 1wot s VAL 27 Ca -0.04 -1.05 0.09 0.00 -2.93 0.00 0.00 61.98 58.06 1wot s VAL 27 Cb -0.00 -2.52 -0.03 0.00 -1.53 0.00 0.00 36.38 32.29 1wot s VAL 27 CO -0.04 0.16 -0.25 0.72 -3.33 0.00 0.00 175.10 172.37 1wot s PHE 28 N 1.33 2.13 0.00 1.54 -0.12 -1.15 -0.11 117.98 121.59 1wot s PHE 28 Ca -0.00 -0.39 0.00 0.00 -0.05 0.00 0.00 56.93 56.48 1wot s PHE 28 Cb -0.17 -1.20 0.00 0.00 -0.63 0.00 0.00 43.02 41.02 1wot s PHE 28 CO -0.04 0.22 0.00 0.41 -0.05 0.00 0.00 175.22 175.77 1wot n GLY 29 N 1.29 -0.60 0.33 1.99 0.00 -1.26 -4.33 105.19 102.61 1wot n GLY 29 Ca -0.18 -2.22 0.08 0.00 0.00 0.00 0.00 46.02 43.70 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 0.43 -1.00 1.61 4.64 -1.94 -0.11 113.55 117.18 1wot h SER 30 Ca 0.00 -0.00 0.01 0.00 -0.47 0.00 0.00 61.79 61.33 1wot h SER 30 Cb 0.00 -0.09 -0.05 0.00 -0.31 0.00 0.00 62.40 61.94 1wot h SER 30 CO 0.00 0.29 0.66 -0.37 -0.87 0.00 0.00 176.83 176.54 1wot h VAL 31 N 0.50 1.24 -0.46 0.95 -1.51 -1.56 0.48 116.25 115.89 1wot h VAL 31 Ca 0.22 -0.46 0.05 0.00 -1.23 0.00 0.00 66.70 65.28 1wot h VAL 31 Cb 0.25 -0.21 -0.03 0.00 -2.13 0.00 0.00 31.29 29.17 1wot h VAL 31 CO -0.06 0.24 0.31 0.00 -1.23 0.00 0.00 177.57 176.83 1wot h ALA 32 N 1.37 1.88 -0.33 5.19 0.00 -1.24 0.48 119.26 126.62 1wot h ALA 32 Ca 0.37 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1wot h ALA 32 Cb -0.13 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1wot h ALA 32 CO -0.09 0.05 0.00 0.54 0.00 0.00 0.00 179.25 179.76 1wot n ARG 33 N -4.48 1.84 -2.59 0.00 1.74 -0.10 -4.89 116.66 108.17 1wot n ARG 33 Ca 0.06 -1.30 -0.06 0.00 -0.77 0.00 0.00 57.85 55.77 1wot n ARG 33 Cb 0.20 -1.32 0.03 0.00 -1.02 0.00 0.00 32.46 30.35 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 1.11 0.32 2.90 -0.13 0.00 0.17 -5.05 105.19 104.50 1wot n GLY 34 Ca 0.13 -0.34 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 -4.81 1.02 0.00 1.61 0.41 0.15 -4.95 118.70 112.13 1wot s GLU 35 Ca 0.07 -0.14 0.00 0.00 -0.41 0.00 0.00 54.97 54.49 1wot s GLU 35 Cb -0.03 -1.04 0.00 0.00 -1.78 0.00 0.00 34.13 31.28 1wot s GLU 35 CO 0.22 -0.12 0.00 0.00 -0.49 0.00 0.00 175.26 174.87 1wot n ALA 36 N 4.29 0.00 -0.73 5.21 0.00 -1.26 -1.59 120.51 126.44 1wot n ALA 36 Ca -0.20 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.19 1wot n ALA 36 Cb 0.51 0.00 0.09 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 -1.28 0.01 0.00 1.85 -1.26 -4.71 116.66 111.28 1wot n ARG 37 Ca 0.00 -0.43 0.11 0.00 -1.00 0.00 0.00 57.85 56.53 1wot n ARG 37 Cb 0.00 -0.75 0.48 0.00 -1.05 0.00 0.00 32.46 31.14 1wot n ARG 37 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 177.63 176.77 1wot n GLU 38 N -1.76 0.03 -0.62 2.89 0.28 -1.26 -2.53 120.64 117.67 1wot n GLU 38 Ca 0.04 0.13 0.05 0.00 -0.16 0.00 0.00 57.16 57.22 1wot n GLU 38 Cb 0.18 -1.54 0.21 0.00 1.43 0.00 0.00 31.44 31.72 1wot n GLU 38 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1wot n ASP 39 N -1.59 1.80 -4.74 -1.84 9.92 -1.26 -5.03 116.55 113.82 1wot n ASP 39 Ca 0.05 -3.89 -0.23 0.00 -0.53 0.00 0.00 54.79 50.19 1wot n ASP 39 Cb 0.27 -0.54 -0.06 0.00 -0.64 0.00 0.00 41.12 40.15 1wot n ASP 39 CO 0.00 0.00 0.00 -0.55 0.13 0.00 0.00 177.20 176.78 1wot s SER 40 N -3.16 4.61 0.44 -2.24 0.15 -1.05 -5.15 113.70 107.31 1wot s SER 40 Ca 0.39 -0.87 0.07 0.00 0.70 0.00 0.00 55.95 56.25 1wot s SER 40 Cb 0.37 -0.64 -0.01 0.00 -1.71 0.00 0.00 66.02 64.03 1wot s SER 40 CO -0.06 -0.39 0.37 -1.81 1.20 0.00 0.00 173.24 172.55 1wot s ASP 41 N -3.88 4.94 -0.22 5.45 1.01 -1.26 -4.88 116.67 117.84 1wot s ASP 41 Ca 0.39 -0.84 -0.04 0.00 0.71 0.00 0.00 52.55 52.78 1wot s ASP 41 Cb -0.01 -0.42 -0.01 0.00 1.01 0.00 0.00 42.92 43.50 1wot s ASP 41 CO 0.23 -0.72 -0.05 -0.22 0.21 0.00 0.00 175.17 174.62 1wot s LEU 42 N -4.14 2.86 -0.36 1.23 1.98 -1.26 -4.85 118.68 114.14 1wot s LEU 42 Ca 0.46 -0.40 -0.15 0.00 -2.89 0.00 0.00 54.13 51.15 1wot s LEU 42 Cb -0.02 -1.73 -0.01 0.00 0.66 0.00 0.00 46.19 45.09 1wot s LEU 42 CO 0.27 -0.02 0.33 -1.81 -1.89 0.00 0.00 176.35 173.23 1wot s ASP 43 N 1.47 6.14 -0.09 3.68 1.01 -1.26 -0.72 116.67 126.91 1wot s ASP 43 Ca 0.06 -0.40 0.01 0.00 0.71 0.00 0.00 52.55 52.93 1wot s ASP 43 Cb -0.14 -2.18 0.02 0.00 1.01 0.00 0.00 42.92 41.63 1wot s ASP 43 CO -0.04 -0.35 -0.09 -0.22 0.21 0.00 0.00 175.17 174.68 1wot s LEU 44 N 1.92 1.39 -0.36 1.23 2.96 -0.64 -2.96 118.68 122.23 1wot s LEU 44 Ca 0.10 -0.29 -0.13 0.00 -0.22 0.00 0.00 54.13 53.59 1wot s LEU 44 Cb -0.17 -0.80 -0.00 0.00 0.50 0.00 0.00 46.19 45.72 1wot s LEU 44 CO 0.11 -0.05 0.25 -0.22 -1.32 0.00 0.00 176.35 175.13 1wot s LEU 45 N 1.19 4.70 0.15 -0.68 2.96 -0.96 0.19 118.68 126.24 1wot s LEU 45 Ca -0.05 -0.62 0.05 0.00 -0.22 0.00 0.00 54.13 53.30 1wot s LEU 45 Cb -0.14 -2.13 -0.04 0.00 0.50 0.00 0.00 46.19 44.37 1wot s LEU 45 CO -0.02 -0.31 -0.11 0.68 -1.32 0.00 0.00 176.35 175.26 1wot s VAL 46 N 1.69 1.26 -0.13 1.68 -7.23 0.11 -2.72 120.40 115.05 1wot s VAL 46 Ca 0.05 -2.02 0.01 0.00 -1.81 0.00 0.00 61.98 58.21 1wot s VAL 46 Cb -0.18 -1.81 0.02 0.00 0.56 0.00 0.00 36.38 34.97 1wot s VAL 46 CO 0.10 -0.68 -0.15 0.00 -0.31 0.00 0.00 175.10 174.07 1wot s ALA 47 N -3.08 1.82 -0.17 1.32 0.00 -1.26 -1.76 121.76 118.62 1wot s ALA 47 Ca 0.16 -0.85 -0.18 0.00 0.00 0.00 0.00 51.96 51.09 1wot s ALA 47 Cb 0.01 -0.98 -0.04 0.00 0.00 0.00 0.00 23.12 22.11 1wot s ALA 47 CO 0.02 -0.27 0.48 -0.06 0.00 0.00 0.00 175.76 175.93 1wot s PHE 48 N 1.30 3.42 0.60 0.00 0.40 -1.24 -1.47 117.98 120.99 1wot s PHE 48 Ca 0.01 0.79 -0.10 0.00 -0.60 0.00 0.00 56.93 57.03 1wot s PHE 48 Cb -0.14 -2.60 0.15 0.00 0.51 0.00 0.00 43.02 40.94 1wot s PHE 48 CO -0.07 0.02 0.44 -0.85 0.70 0.00 0.00 175.22 175.46 1wot n GLU 49 N 4.32 -2.55 -2.78 0.44 0.28 -1.26 -4.96 120.64 114.14 1wot n GLU 49 Ca -0.06 -0.72 -0.33 0.00 -0.16 0.00 0.00 57.16 55.89 1wot n GLU 49 Cb 0.51 -0.78 -0.06 0.00 1.43 0.00 0.00 31.44 32.53 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 -4.03 4.18 0.00 3.44 2.02 -1.26 -3.66 118.70 119.38 1wot s GLU 50 Ca 0.31 1.07 0.00 0.00 0.02 0.00 0.00 54.97 56.37 1wot s GLU 50 Cb -0.04 -2.19 0.00 0.00 0.10 0.00 0.00 34.13 32.00 1wot s GLU 50 CO 0.25 -0.05 0.00 0.41 0.02 0.00 0.00 175.26 175.88 1wot n GLY 51 N -0.76 0.81 3.85 -1.39 0.00 -1.26 -5.05 105.19 101.39 1wot n GLY 51 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.71 3.78 0.40 1.61 1.81 -1.24 -5.10 118.95 119.50 1wot s ARG 52 Ca 0.00 0.22 0.08 0.00 -1.72 0.00 0.00 55.73 54.31 1wot s ARG 52 Cb 0.00 -3.22 -0.06 0.00 -0.45 0.00 0.00 34.95 31.22 1wot s ARG 52 CO 0.00 0.70 0.10 0.95 -0.68 0.00 0.00 175.30 176.36 1wot s THR 53 N -0.98 2.29 0.53 0.02 -4.23 -1.26 -5.00 115.64 107.00 1wot s THR 53 Ca 0.21 -1.84 0.22 0.00 -1.18 0.00 0.00 61.69 59.10 1wot s THR 53 Cb -0.15 -2.96 0.34 0.00 1.34 0.00 0.00 72.50 71.08 1wot s THR 53 CO 0.10 -0.04 2.07 0.25 -0.54 0.00 0.00 174.62 176.46 1wot h LEU 54 N 1.60 0.00 -0.83 4.79 5.85 -1.99 0.45 115.31 125.19 1wot h LEU 54 Ca -0.43 0.00 0.10 0.00 0.84 0.00 0.00 57.88 58.38 1wot h LEU 54 Cb 1.25 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.21 1wot h LEU 54 CO 0.72 0.00 0.48 -0.07 -0.34 0.00 0.00 178.44 179.24 1wot h LEU 55 N 0.00 0.69 -0.49 2.25 -0.00 -1.99 0.31 115.31 116.08 1wot h LEU 55 Ca 0.13 0.05 -0.16 0.00 -0.00 0.00 0.00 57.88 57.90 1wot h LEU 55 Cb 0.55 -0.09 -0.01 0.00 -0.00 0.00 0.00 40.66 41.12 1wot h LEU 55 CO -0.00 0.39 -0.53 0.44 -0.00 0.00 0.00 178.44 178.74 1wot h ASP 56 N 0.80 0.69 -0.20 -0.43 5.19 -1.28 -2.24 116.42 118.96 1wot h ASP 56 Ca 0.40 -0.36 0.00 0.00 -0.62 0.00 0.00 57.03 56.45 1wot h ASP 56 Cb 0.37 -0.20 -0.01 0.00 0.18 0.00 0.00 39.33 39.67 1wot h ASP 56 CO -0.25 1.09 0.12 0.45 -3.12 0.00 0.00 179.24 177.54 1wot h HIS 57 N 0.48 0.23 -0.61 4.55 3.86 -0.56 0.29 115.15 123.40 1wot h HIS 57 Ca 0.01 0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 1wot h HIS 57 Cb 1.09 -0.08 -0.03 0.00 1.06 0.00 0.00 27.41 29.45 1wot h HIS 57 CO 0.05 0.14 0.35 0.00 0.86 0.00 0.00 177.93 179.34 1wot h ALA 58 N 1.08 1.47 -0.22 2.45 0.00 -0.43 -0.45 119.26 123.16 1wot h ALA 58 Ca 0.07 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 1wot h ALA 58 Cb -0.02 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 1wot h ALA 58 CO -0.02 0.45 -0.35 0.00 0.00 0.00 0.00 179.25 179.32 1wot h ARG 59 N 0.84 0.49 -0.23 0.00 3.08 -0.68 0.06 114.38 117.94 1wot h ARG 59 Ca 0.22 -0.22 -0.04 0.00 0.07 0.00 0.00 59.98 60.00 1wot h ARG 59 Cb -0.01 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.03 1wot h ARG 59 CO -0.04 0.78 -0.02 1.25 -1.07 0.00 0.00 179.97 180.87 1wot h LEU 60 N 0.41 0.41 -0.74 3.04 5.85 0.77 0.40 115.31 125.45 1wot h LEU 60 Ca 0.05 -0.33 -0.06 0.00 0.84 0.00 0.00 57.88 58.37 1wot h LEU 60 Cb 0.81 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.70 1wot h LEU 60 CO 0.07 0.64 0.21 0.50 -0.34 0.00 0.00 178.44 179.52 1wot h LYS 61 N 0.17 1.16 -0.37 1.25 3.11 -0.99 0.57 116.57 121.47 1wot h LYS 61 Ca 0.06 -0.26 -0.11 0.00 -2.81 0.00 0.00 60.65 57.53 1wot h LYS 61 Cb 0.44 -0.16 -0.02 0.00 -1.00 0.00 0.00 32.23 31.50 1wot h LYS 61 CO 0.02 1.00 -0.20 1.37 -2.81 0.00 0.00 179.45 178.82 1wot h LEU 62 N 1.11 0.71 -0.43 5.20 8.10 -0.78 0.33 115.31 129.55 1wot h LEU 62 Ca 0.23 -0.24 -0.18 0.00 0.11 0.00 0.00 57.88 57.80 1wot h LEU 62 Cb 0.34 -0.19 -0.00 0.00 -0.44 0.00 0.00 40.66 40.36 1wot h LEU 62 CO -0.00 0.91 -0.66 0.00 -4.11 0.00 0.00 178.44 174.57 1wot h ALA 63 N 1.15 0.61 -0.05 0.17 0.00 0.40 -1.66 119.26 119.87 1wot h ALA 63 Ca 0.09 -0.57 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 1wot h ALA 63 Cb 0.68 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.41 1wot h ALA 63 CO 0.05 0.72 -0.04 -0.07 0.00 0.00 0.00 179.25 179.92 1wot h LEU 64 N 0.37 0.12 -2.20 0.00 3.38 0.49 -1.81 115.31 115.66 1wot h LEU 64 Ca -0.02 -0.46 -0.00 0.00 0.09 0.00 0.00 57.88 57.49 1wot h LEU 64 Cb 1.23 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.94 1wot h LEU 64 CO 0.12 0.55 -0.02 -0.33 0.09 0.00 0.00 178.44 178.85 1wot h GLU 65 N -0.31 0.00 0.09 1.13 5.08 -0.36 0.90 114.58 121.11 1wot h GLU 65 Ca 0.01 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1wot h GLU 65 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1wot h GLU 65 CO 0.01 0.02 -0.04 0.78 -1.00 0.00 0.00 179.01 178.77 1wot h GLY 66 N 0.08 -0.13 1.03 -3.84 0.00 -1.06 1.38 103.07 100.53 1wot h GLY 66 Ca -0.00 0.05 -0.14 0.00 0.00 0.00 0.00 47.33 47.24 1wot h GLY 66 CO 0.00 -0.05 -0.35 -2.00 0.00 0.00 0.00 176.54 174.14 1wot h LEU 67 N -0.71 0.84 -0.00 3.11 6.46 -0.89 -2.65 115.31 121.47 1wot h LEU 67 Ca -0.01 -0.49 0.00 0.00 -0.12 0.00 0.00 57.88 57.26 1wot h LEU 67 Cb 0.56 -0.24 0.00 0.00 -0.73 0.00 0.00 40.66 40.25 1wot h LEU 67 CO 0.02 1.15 0.00 0.18 -0.62 0.00 0.00 178.44 179.17 1wot n LEU 68 N -4.18 0.53 -1.76 2.25 4.32 0.31 -4.87 117.00 113.60 1wot n LEU 68 Ca -0.04 0.55 -0.02 0.00 -0.02 0.00 0.00 56.01 56.48 1wot n LEU 68 Cb 0.52 -0.38 -0.00 0.00 -1.62 0.00 0.00 43.42 41.93 1wot n LEU 68 CO 0.47 -0.12 -0.02 0.61 -1.22 0.00 0.00 177.39 177.10 1wot n GLY 69 N 1.37 -0.16 3.22 -0.72 0.00 0.47 -4.81 105.19 104.56 1wot n GLY 69 Ca 0.06 0.00 -0.10 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 -1.62 0.10 0.09 1.61 -7.23 -1.07 -4.69 120.40 107.59 1wot s VAL 70 Ca 0.00 -0.86 -0.36 0.00 -1.81 0.00 0.00 61.98 58.94 1wot s VAL 70 Cb 0.00 -1.03 -0.18 0.00 0.56 0.00 0.00 36.38 35.73 1wot s VAL 70 CO 0.00 -0.48 1.15 0.54 -0.31 0.00 0.00 175.10 176.00 1wot n ARG 71 N 0.43 0.69 -4.28 4.82 5.12 -1.26 -4.46 116.66 117.73 1wot n ARG 71 Ca -0.18 0.25 -0.19 0.00 -1.93 0.00 0.00 57.85 55.80 1wot n ARG 71 Cb 0.60 -1.76 -0.15 0.00 -1.16 0.00 0.00 32.46 29.99 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 0.05 0.62 -0.25 1.55 1.01 -1.26 -4.18 120.40 117.94 1wot s VAL 72 Ca 0.82 -0.27 0.02 0.00 0.00 0.00 0.00 61.98 62.55 1wot s VAL 72 Cb -1.03 -0.56 0.06 0.00 0.00 0.00 0.00 36.38 34.85 1wot s VAL 72 CO 0.52 0.20 -0.10 -1.81 0.00 0.00 0.00 175.10 173.91 1wot s ASP 73 N 0.21 4.22 0.04 3.32 1.01 0.10 -4.88 116.67 120.69 1wot s ASP 73 Ca -0.03 -1.29 -0.08 0.00 0.71 0.00 0.00 52.55 51.86 1wot s ASP 73 Cb -0.07 -1.47 -0.05 0.00 1.01 0.00 0.00 42.92 42.34 1wot s ASP 73 CO 0.00 -0.18 0.32 -0.63 0.21 0.00 0.00 175.17 174.89 1wot s ILE 74 N 1.18 5.22 0.01 0.77 1.01 -1.26 -1.62 121.20 126.50 1wot s ILE 74 Ca -0.07 0.27 0.08 0.00 0.00 0.00 0.00 60.65 60.93 1wot s ILE 74 Cb -0.19 -3.60 -0.02 0.00 0.01 0.00 0.00 42.46 38.65 1wot s ILE 74 CO -0.06 0.32 -0.24 -0.69 0.00 0.00 0.00 174.94 174.28 1wot s VAL 75 N -1.35 1.91 -0.22 2.92 1.01 0.50 -4.89 120.40 120.28 1wot s VAL 75 Ca 0.30 -1.15 -0.04 0.00 0.00 0.00 0.00 61.98 61.09 1wot s VAL 75 Cb -0.13 -1.61 -0.01 0.00 0.00 0.00 0.00 36.38 34.62 1wot s VAL 75 CO 0.17 0.43 -0.02 -0.94 0.00 0.00 0.00 175.10 174.74 1wot s SER 76 N -0.85 4.49 0.57 3.32 1.04 -1.25 0.06 113.70 121.09 1wot s SER 76 Ca 0.10 -0.33 0.43 0.00 0.48 0.00 0.00 55.95 56.62 1wot s SER 76 Cb -0.09 -1.77 1.52 0.00 0.10 0.00 0.00 66.02 65.77 1wot s SER 76 CO 0.00 -0.00 1.54 -0.33 0.98 0.00 0.00 173.24 175.43 1wot h GLU 77 N 7.98 0.00 -0.34 4.02 5.08 -1.70 1.39 114.58 131.01 1wot h GLU 77 Ca -0.40 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 57.97 1wot h GLU 77 Cb 1.17 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.40 1wot h GLU 77 CO 0.60 0.00 0.22 0.00 -1.00 0.00 0.00 179.01 178.83 1wot h ARG 78 N 0.00 0.44 -0.10 2.33 3.08 -1.93 -2.70 114.38 115.50 1wot h ARG 78 Ca 0.78 -0.03 -0.20 0.00 0.07 0.00 0.00 59.98 60.60 1wot h ARG 78 Cb 3.37 -0.10 0.00 0.00 0.08 0.00 0.00 29.97 33.32 1wot h ARG 78 CO -0.01 0.29 -0.75 0.78 -1.07 0.00 0.00 179.97 179.21 1wot h GLY 79 N 0.45 0.58 -4.00 0.04 0.00 0.14 -3.45 103.07 96.84 1wot h GLY 79 Ca 0.13 -0.82 -0.55 0.00 0.00 0.00 0.00 47.33 46.09 1wot h GLY 79 CO -0.04 0.73 0.73 1.04 0.00 0.00 0.00 176.54 179.01 1wot n LEU 80 N -3.87 4.58 -4.91 3.11 4.77 -0.71 -4.99 117.00 114.98 1wot n LEU 80 Ca -0.05 1.23 -0.29 0.00 -0.03 0.00 0.00 56.01 56.86 1wot n LEU 80 Cb 0.72 -1.60 0.11 0.00 -2.33 0.00 0.00 43.42 40.32 1wot n LEU 80 CO 0.50 0.05 0.80 0.00 -1.33 0.00 0.00 177.39 177.41 1wot s ALA 81 N -1.11 2.60 0.03 -1.18 0.00 -1.26 -4.84 121.76 115.99 1wot s ALA 81 Ca 0.54 -0.82 -0.18 0.00 0.00 0.00 0.00 51.96 51.50 1wot s ALA 81 Cb -0.49 -2.88 -0.21 0.00 0.00 0.00 0.00 23.12 19.54 1wot s ALA 81 CO 0.64 -1.83 1.16 -1.00 0.00 0.00 0.00 175.76 174.73 1wot h PRO 82 N -1.16 0.51 0.00 0.00 0.13 -1.94 0.28 132.00 129.81 1wot h PRO 82 Ca -0.45 -0.49 -0.11 0.00 -0.87 0.00 0.00 66.00 64.07 1wot h PRO 82 Cb 1.31 0.13 -0.02 0.00 0.13 0.00 0.00 31.00 32.54 1wot h PRO 82 CO 0.59 1.13 -0.54 0.07 -0.23 0.00 0.00 178.00 179.01 1wot h ARG 83 N 0.07 0.00 0.21 0.86 -0.00 -2.01 -3.07 114.38 110.43 1wot h ARG 83 Ca -0.07 0.00 -0.33 0.00 -0.00 0.00 0.00 59.98 59.58 1wot h ARG 83 Cb 1.32 0.00 0.02 0.00 -0.00 0.00 0.00 29.97 31.31 1wot h ARG 83 CO 0.13 0.54 -1.51 -0.07 -0.00 0.00 0.00 179.97 179.06 1wot h LEU 84 N 0.00 0.68 -0.29 0.08 4.07 -1.94 -3.24 115.31 114.66 1wot h LEU 84 Ca -0.01 -0.80 0.06 0.00 0.08 0.00 0.00 57.88 57.22 1wot h LEU 84 Cb 1.24 -0.22 -0.06 0.00 1.08 0.00 0.00 40.66 42.70 1wot h LEU 84 CO 0.07 1.64 -0.10 -0.09 -1.08 0.00 0.00 178.44 178.88 1wot h ARG 85 N 0.12 -0.04 -0.86 1.13 2.43 -0.43 1.01 114.38 117.74 1wot h ARG 85 Ca -0.25 0.00 0.10 0.00 -0.81 0.00 0.00 59.98 59.02 1wot h ARG 85 Cb 2.11 0.01 -0.08 0.00 -0.42 0.00 0.00 29.97 31.59 1wot h ARG 85 CO 0.23 -0.03 0.50 1.49 -1.51 0.00 0.00 179.97 180.65 1wot h GLU 86 N -0.04 0.80 -0.17 0.20 4.81 -1.65 0.53 114.58 119.05 1wot h GLU 86 Ca 0.15 -0.05 -0.17 0.00 -0.13 0.00 0.00 59.36 59.16 1wot h GLU 86 Cb 0.27 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.46 1wot h GLU 86 CO -0.33 0.53 -0.60 0.37 -0.73 0.00 0.00 179.01 178.25 1wot h GLN 87 N 0.82 0.57 -0.09 1.92 4.15 -1.18 -2.08 115.11 119.23 1wot h GLN 87 Ca 0.42 -0.39 -0.01 0.00 0.77 0.00 0.00 58.65 59.44 1wot h GLN 87 Cb 0.39 0.06 -0.00 0.00 0.21 0.00 0.00 27.48 28.13 1wot h GLN 87 CO -0.25 1.00 0.02 0.28 -1.93 0.00 0.00 178.83 177.95 1wot h VAL 88 N 0.43 1.19 -0.94 2.39 2.07 0.25 -2.71 116.25 118.94 1wot h VAL 88 Ca -0.00 -0.58 0.06 0.00 0.82 0.00 0.00 66.70 66.99 1wot h VAL 88 Cb 1.16 1.42 -0.06 0.00 -1.52 0.00 0.00 31.29 32.29 1wot h VAL 88 CO 0.11 0.17 0.60 -0.07 0.02 0.00 0.00 177.57 178.40 1wot h LEU 89 N -0.07 0.97 -2.06 2.57 3.38 -0.00 1.67 115.31 121.77 1wot h LEU 89 Ca 0.03 0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.08 1wot h LEU 89 Cb 0.24 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 1wot h LEU 89 CO 0.00 0.63 0.35 0.03 0.09 0.00 0.00 178.44 179.55 1wot h ARG 90 N 1.12 0.00 0.00 1.13 3.08 -1.05 -2.13 114.38 116.52 1wot h ARG 90 Ca 0.40 0.00 -0.28 0.00 0.07 0.00 0.00 59.98 60.17 1wot h ARG 90 Cb 0.12 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.12 1wot h ARG 90 CO -0.16 0.00 -2.05 0.39 -1.07 0.00 0.00 179.97 177.08 1wot n GLU 91 N -3.51 0.46 -1.66 0.04 -0.58 0.53 -4.98 120.64 110.94 1wot n GLU 91 Ca 0.04 0.11 -0.46 0.00 -0.42 0.00 0.00 57.16 56.43 1wot n GLU 91 Cb 0.48 -1.36 -0.04 0.00 -0.57 0.00 0.00 31.44 29.96 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 -3.09 1.05 -3.10 0.62 0.00 0.54 -4.52 120.51 112.00 1wot n ALA 92 Ca -0.33 0.44 -0.26 0.00 0.00 0.00 0.00 53.44 53.29 1wot n ALA 92 Cb 0.84 -2.29 -0.16 0.00 0.00 0.00 0.00 19.45 17.84 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 0.44 1.38 -0.32 0.00 -4.36 0.84 -4.82 121.20 114.35 1wot s ILE 93 Ca 0.74 -0.66 -0.29 0.00 -0.26 0.00 0.00 60.65 60.18 1wot s ILE 93 Cb -0.69 -1.21 0.00 0.00 1.25 0.00 0.00 42.46 41.82 1wot s ILE 93 CO 0.44 0.40 1.36 -2.16 0.24 0.00 0.00 174.94 175.22 1wot s PRO 94 N 0.26 3.81 0.00 0.37 0.04 -1.26 -1.78 135.00 136.45 1wot s PRO 94 Ca -0.08 1.20 0.17 0.00 0.04 0.00 0.00 61.00 62.33 1wot s PRO 94 Cb -0.13 -3.93 1.03 0.00 0.04 0.00 0.00 34.50 31.51 1wot s PRO 94 CO 0.03 -1.25 1.44 -0.11 0.04 0.00 0.00 177.00 177.14