#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 1.66 0.19 1.61 0.01 -1.26 -5.07 113.70 110.84 1wot s SER -1 Ca 0.00 1.19 -0.02 0.00 1.31 0.00 0.00 55.95 58.43 1wot s SER -1 Cb 0.00 -1.85 0.01 0.00 0.21 0.00 0.00 66.02 64.38 1wot s SER -1 CO 0.00 -3.73 0.28 1.57 0.41 0.00 0.00 173.24 171.77 1wot n HIS 0 N -4.57 -1.10 -1.35 2.43 -0.00 -1.26 -5.14 115.22 104.24 1wot n HIS 0 Ca 0.05 -1.17 0.00 0.00 -0.00 0.00 0.00 57.72 56.60 1wot n HIS 0 Cb 0.57 0.32 0.00 0.00 -0.00 0.00 0.00 29.99 30.88 1wot n HIS 0 CO 0.00 0.00 0.00 -0.12 -0.00 0.00 0.00 176.34 176.22 1wot n MET 1 N -0.29 -3.74 -3.59 1.57 0.00 -1.26 -5.07 117.12 104.72 1wot n MET 1 Ca -0.01 2.83 -0.11 0.00 0.00 0.00 0.00 57.70 60.42 1wot n MET 1 Cb 0.30 -3.32 -0.04 0.00 0.00 0.00 0.00 33.22 30.16 1wot n MET 1 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 175.97 176.13 1wot s ASP 2 N -3.95 -0.31 0.20 6.12 -4.77 -1.26 -5.00 116.67 107.71 1wot s ASP 2 Ca 0.00 -0.21 -0.10 0.00 -3.30 0.00 0.00 52.55 48.94 1wot s ASP 2 Cb 0.00 0.49 0.25 0.00 -1.09 0.00 0.00 42.92 42.57 1wot s ASP 2 CO 0.00 -0.85 1.77 -0.07 0.70 0.00 0.00 175.17 176.72 1wot h LEU 3 N 2.38 0.34 -0.85 2.11 -0.00 -1.99 0.42 115.31 117.72 1wot h LEU 3 Ca -0.34 0.06 -0.07 0.00 -0.00 0.00 0.00 57.88 57.53 1wot h LEU 3 Cb 1.26 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 41.90 1wot h LEU 3 CO 0.45 0.21 0.11 -0.33 -0.00 0.00 0.00 178.44 178.88 1wot h GLU 4 N 0.50 0.96 -0.53 1.13 5.08 -2.00 -2.33 114.58 117.39 1wot h GLU 4 Ca 0.29 -0.23 -0.07 0.00 -1.00 0.00 0.00 59.36 58.35 1wot h GLU 4 Cb 0.29 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 1wot h GLU 4 CO -0.25 0.89 0.06 1.15 -1.00 0.00 0.00 179.01 179.86 1wot h THR 5 N 0.91 1.26 -0.73 1.13 2.02 -1.49 -1.80 112.91 114.21 1wot h THR 5 Ca 0.19 -1.00 0.06 0.00 0.77 0.00 0.00 66.41 66.42 1wot h THR 5 Cb 0.39 0.87 -0.06 0.00 -1.74 0.00 0.00 68.15 67.61 1wot h THR 5 CO 0.01 0.36 0.43 -0.07 0.37 0.00 0.00 175.52 176.61 1wot h LEU 6 N 0.77 0.65 -0.78 2.58 3.38 0.07 0.31 115.31 122.31 1wot h LEU 6 Ca 0.16 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.11 1wot h LEU 6 Cb 0.45 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.05 1wot h LEU 6 CO 0.02 0.42 0.32 0.03 0.09 0.00 0.00 178.44 179.32 1wot h ARG 7 N 0.78 1.15 0.11 1.13 3.08 -1.13 1.65 114.38 121.16 1wot h ARG 7 Ca 0.32 -0.20 -0.01 0.00 0.07 0.00 0.00 59.98 60.16 1wot h ARG 7 Cb 0.17 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1wot h ARG 7 CO -0.17 0.93 -0.05 0.00 -1.07 0.00 0.00 179.97 179.60 1wot h ALA 8 N 1.17 -0.15 0.00 0.04 0.00 -0.34 -2.53 119.26 117.45 1wot h ALA 8 Ca 0.26 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1wot h ALA 8 Cb 0.20 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1wot h ALA 8 CO -0.02 -0.47 -0.44 0.07 0.00 0.00 0.00 179.25 178.38 1wot h ARG 9 N -0.37 0.00 -0.78 0.00 -0.00 -0.23 -2.92 114.38 110.08 1wot h ARG 9 Ca -0.02 0.00 0.07 0.00 -0.00 0.00 0.00 59.98 60.03 1wot h ARG 9 Cb 0.30 0.00 -0.06 0.00 -0.00 0.00 0.00 29.97 30.21 1wot h ARG 9 CO 0.02 0.44 0.46 -0.09 -0.00 0.00 0.00 179.97 180.80 1wot h ARG 10 N 0.00 0.79 -0.20 0.08 9.65 0.27 2.15 114.38 127.13 1wot h ARG 10 Ca -0.00 -0.05 0.01 0.00 -1.10 0.00 0.00 59.98 58.84 1wot h ARG 10 Cb 0.81 -0.18 -0.02 0.00 -1.39 0.00 0.00 29.97 29.20 1wot h ARG 10 CO 0.06 0.53 0.10 0.93 2.80 0.00 0.00 179.97 184.38 1wot h GLU 11 N 0.82 0.21 -0.11 0.20 4.39 -1.26 1.29 114.58 120.12 1wot h GLU 11 Ca 0.35 -0.01 -0.19 0.00 0.34 0.00 0.00 59.36 59.85 1wot h GLU 11 Cb 0.23 -0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 28.83 1wot h GLU 11 CO -0.20 0.14 -0.71 0.00 -1.16 0.00 0.00 179.01 177.08 1wot h ALA 12 N 1.10 0.57 -0.51 3.43 0.00 -1.39 -2.72 119.26 119.74 1wot h ALA 12 Ca 0.08 -0.59 -0.06 0.00 0.00 0.00 0.00 54.91 54.34 1wot h ALA 12 Cb 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1wot h ALA 12 CO -0.05 0.74 0.09 0.28 0.00 0.00 0.00 179.25 180.31 1wot h VAL 13 N 0.34 1.25 -0.69 0.00 2.07 0.40 -0.52 116.25 119.09 1wot h VAL 13 Ca -0.03 -0.92 0.05 0.00 0.82 0.00 0.00 66.70 66.62 1wot h VAL 13 Cb 1.28 0.86 -0.05 0.00 -1.52 0.00 0.00 31.29 31.86 1wot h VAL 13 CO 0.13 0.33 0.41 -0.07 0.02 0.00 0.00 177.57 178.39 1wot h LEU 14 N 0.73 0.65 -0.80 2.57 3.38 0.17 3.05 115.31 125.05 1wot h LEU 14 Ca 0.16 0.02 -0.07 0.00 0.09 0.00 0.00 57.88 58.07 1wot h LEU 14 Cb 0.38 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.99 1wot h LEU 14 CO 0.01 0.43 0.09 -1.28 0.09 0.00 0.00 178.44 177.78 1wot h SER 15 N 0.78 0.95 0.13 -0.43 0.87 -1.15 -0.13 113.55 114.57 1wot h SER 15 Ca 0.30 -0.22 -0.27 0.00 -1.23 0.00 0.00 61.79 60.37 1wot h SER 15 Cb 0.11 -0.25 0.02 0.00 -0.44 0.00 0.00 62.40 61.84 1wot h SER 15 CO -0.15 0.95 -1.09 0.25 -0.53 0.00 0.00 176.83 176.26 1wot h LEU 16 N 0.93 0.81 -0.81 2.23 6.46 0.15 -3.06 115.31 122.03 1wot h LEU 16 Ca 0.19 -0.69 0.05 0.00 -0.12 0.00 0.00 57.88 57.31 1wot h LEU 16 Cb 0.42 -0.25 -0.06 0.00 -0.73 0.00 0.00 40.66 40.04 1wot h LEU 16 CO 0.01 1.49 0.50 0.00 -0.62 0.00 0.00 178.44 179.82 1wot h ALA 18 N 1.37 1.76 0.00 0.00 0.00 -1.01 0.41 119.26 121.79 1wot h ALA 18 Ca 0.34 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 55.13 1wot h ALA 18 Cb 0.12 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1wot h ALA 18 CO -0.15 0.21 -0.48 0.00 0.00 0.00 0.00 179.25 178.82 1wot h ARG 19 N 0.52 0.00 -0.40 0.00 -0.00 -0.65 -2.62 114.38 111.22 1wot h ARG 19 Ca 0.16 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.64 1wot h ARG 19 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29.97 29.98 1wot h ARG 19 CO -0.04 0.48 0.00 0.72 0.00 0.00 0.00 179.97 181.14 1wot n HIS 20 N -3.54 0.52 -1.46 3.04 8.25 0.22 -4.96 115.22 117.30 1wot n HIS 20 Ca -0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 57.72 57.20 1wot n HIS 20 Cb 0.59 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.70 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 1.44 -0.44 3.08 -1.41 0.00 0.12 -4.58 105.19 103.40 1wot n GLY 21 Ca 0.19 -0.17 -0.04 0.00 0.00 0.00 0.00 46.02 46.00 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 -2.05 -1.84 -0.07 4.61 0.00 0.41 -2.68 121.76 120.14 1wot s ALA 22 Ca 0.00 -0.13 0.04 0.00 0.00 0.00 0.00 51.96 51.87 1wot s ALA 22 Cb 0.00 -2.56 -0.24 0.00 0.00 0.00 0.00 23.12 20.32 1wot s ALA 22 CO 0.00 -2.20 0.57 -0.39 0.00 0.00 0.00 175.76 173.73 1wot h VAL 23 N 5.00 0.78 -1.19 0.00 -1.51 -1.56 -3.22 116.25 114.55 1wot h VAL 23 Ca 0.05 -2.57 -0.62 0.00 -1.23 0.00 0.00 66.70 62.33 1wot h VAL 23 Cb 1.14 2.47 -0.16 0.00 -2.13 0.00 0.00 31.29 32.61 1wot h VAL 23 CO 0.12 0.66 1.22 0.54 -1.23 0.00 0.00 177.57 178.88 1wot n ARG 24 N -3.23 3.39 -1.62 5.19 1.74 -1.26 -4.86 116.66 116.01 1wot n ARG 24 Ca -0.22 -2.92 -0.37 0.00 -0.77 0.00 0.00 57.85 53.56 1wot n ARG 24 Cb 1.05 -2.35 -0.05 0.00 -1.02 0.00 0.00 32.46 30.09 1wot n ARG 24 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 1wot n VAL 25 N 1.10 2.04 -4.20 1.55 0.31 -1.26 -3.72 118.33 114.16 1wot n VAL 25 Ca 0.54 -1.95 -0.26 0.00 -0.01 0.00 0.00 64.34 62.66 1wot n VAL 25 Cb 0.41 -2.27 -0.07 0.00 -0.91 0.00 0.00 33.84 30.99 1wot n VAL 25 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1wot s ARG 26 N 5.48 2.44 -0.28 5.55 0.52 -0.96 -4.40 118.95 127.30 1wot s ARG 26 Ca 0.61 -1.11 -0.07 0.00 -0.52 0.00 0.00 55.73 54.64 1wot s ARG 26 Cb 0.08 -2.37 -0.01 0.00 0.52 0.00 0.00 34.95 33.17 1wot s ARG 26 CO 0.12 0.45 0.08 0.54 0.02 0.00 0.00 175.30 176.51 1wot s VAL 27 N -1.78 4.14 0.09 3.52 0.11 -0.91 -1.90 120.40 123.67 1wot s VAL 27 Ca 0.28 -0.46 0.09 0.00 -2.93 0.00 0.00 61.98 58.96 1wot s VAL 27 Cb -0.09 -3.05 -0.03 0.00 -1.53 0.00 0.00 36.38 31.68 1wot s VAL 27 CO 0.19 0.19 -0.23 0.72 -3.33 0.00 0.00 175.10 172.64 1wot s PHE 28 N 1.56 2.00 0.00 1.54 -0.12 -1.08 -0.88 117.98 121.00 1wot s PHE 28 Ca 0.04 -0.40 0.00 0.00 -0.05 0.00 0.00 56.93 56.53 1wot s PHE 28 Cb -0.16 -1.13 0.00 0.00 -0.63 0.00 0.00 43.02 41.10 1wot s PHE 28 CO 0.03 0.20 0.00 0.41 -0.05 0.00 0.00 175.22 175.81 1wot n GLY 29 N 1.34 -0.66 0.33 1.99 0.00 -1.26 -4.31 105.19 102.62 1wot n GLY 29 Ca -0.18 -2.21 0.03 0.00 0.00 0.00 0.00 46.02 43.66 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 0.64 -0.56 1.61 0.02 -1.94 -0.16 113.55 113.16 1wot h SER 30 Ca 0.00 -0.01 0.03 0.00 -0.84 0.00 0.00 61.79 60.97 1wot h SER 30 Cb 0.00 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.35 1wot h SER 30 CO 0.00 0.46 0.37 -0.37 -1.14 0.00 0.00 176.83 176.15 1wot h VAL 31 N 0.76 1.08 -0.64 2.27 -1.51 -1.70 0.30 116.25 116.81 1wot h VAL 31 Ca 0.22 -0.23 0.01 0.00 -1.23 0.00 0.00 66.70 65.47 1wot h VAL 31 Cb -0.02 0.36 -0.03 0.00 -2.13 0.00 0.00 31.29 29.46 1wot h VAL 31 CO -0.05 0.12 0.42 0.00 -1.23 0.00 0.00 177.57 176.82 1wot h ALA 32 N 1.67 1.54 -0.15 5.19 0.00 -1.24 0.26 119.26 126.53 1wot h ALA 32 Ca 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1wot h ALA 32 Cb 0.07 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.60 1wot h ALA 32 CO -0.06 0.43 0.00 0.54 0.00 0.00 0.00 179.25 180.16 1wot n ARG 33 N -4.44 1.36 -1.01 0.00 1.74 0.08 -4.83 116.66 109.57 1wot n ARG 33 Ca 0.06 -0.56 -0.00 0.00 -0.77 0.00 0.00 57.85 56.58 1wot n ARG 33 Cb 0.04 -1.15 -0.00 0.00 -1.02 0.00 0.00 32.46 30.33 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 0.78 0.47 3.68 -0.13 0.00 0.92 -5.00 105.19 105.90 1wot n GLY 34 Ca 0.07 -0.21 -0.40 0.00 0.00 0.00 0.00 46.02 45.48 1wot n GLY 34 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wot s GLU 35 N -0.55 4.26 -0.25 1.61 0.41 0.85 -4.94 118.70 120.10 1wot s GLU 35 Ca 0.00 0.62 -0.29 0.00 -0.41 0.00 0.00 54.97 54.89 1wot s GLU 35 Cb 0.00 -3.53 0.17 0.00 -1.78 0.00 0.00 34.13 28.99 1wot s GLU 35 CO 0.00 -0.13 1.25 0.00 -0.49 0.00 0.00 175.26 175.89 1wot s ALA 36 N 1.52 -2.07 0.26 5.21 0.00 -1.26 -2.19 121.76 123.24 1wot s ALA 36 Ca 0.29 1.78 0.01 0.00 0.00 0.00 0.00 51.96 54.05 1wot s ALA 36 Cb -0.16 -1.31 -0.00 0.00 0.00 0.00 0.00 23.12 21.65 1wot s ALA 36 CO 0.11 -0.25 0.05 2.89 0.00 0.00 0.00 175.76 178.57 1wot n ARG 37 N 0.76 0.98 0.00 0.00 1.85 -1.26 -5.01 116.66 113.98 1wot n ARG 37 Ca -0.05 -2.08 0.14 0.00 -1.00 0.00 0.00 57.85 54.86 1wot n ARG 37 Cb 0.58 0.87 0.81 0.00 -1.05 0.00 0.00 32.46 33.67 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 1wot n GLU 38 N -0.63 0.77 -2.64 2.89 1.02 -1.26 -3.08 120.64 117.72 1wot n GLU 38 Ca -0.07 0.01 -0.08 0.00 -0.02 0.00 0.00 57.16 57.00 1wot n GLU 38 Cb 0.37 -1.50 0.04 0.00 -0.02 0.00 0.00 31.44 30.32 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 -1.07 2.30 -4.37 1.62 -0.08 -1.26 -5.08 116.55 108.61 1wot n ASP 39 Ca 0.19 -2.58 -0.27 0.00 -1.51 0.00 0.00 54.79 50.63 1wot n ASP 39 Cb 0.12 -0.47 -0.08 0.00 2.34 0.00 0.00 41.12 43.03 1wot n ASP 39 CO 0.00 0.00 0.00 -0.94 0.12 0.00 0.00 177.20 176.38 1wot s SER 40 N -3.60 3.17 0.45 1.67 1.04 -1.18 -5.17 113.70 110.09 1wot s SER 40 Ca 0.32 -1.61 0.04 0.00 0.48 0.00 0.00 55.95 55.18 1wot s SER 40 Cb 0.37 0.38 -0.04 0.00 0.10 0.00 0.00 66.02 66.83 1wot s SER 40 CO -0.02 -0.84 0.02 1.51 0.98 0.00 0.00 173.24 174.89 1wot s ASP 41 N -3.67 3.82 -0.20 7.02 1.47 -1.26 -4.90 116.67 118.95 1wot s ASP 41 Ca 0.21 -1.53 -0.02 0.00 1.18 0.00 0.00 52.55 52.40 1wot s ASP 41 Cb 0.04 0.12 0.00 0.00 -0.34 0.00 0.00 42.92 42.73 1wot s ASP 41 CO 0.12 -0.68 -0.11 -0.22 0.68 0.00 0.00 175.17 174.96 1wot s LEU 42 N -3.77 2.61 -0.32 2.11 1.98 -1.26 -4.85 118.68 115.19 1wot s LEU 42 Ca 0.21 -0.47 -0.09 0.00 -2.89 0.00 0.00 54.13 50.88 1wot s LEU 42 Cb 0.05 -1.64 0.00 0.00 0.66 0.00 0.00 46.19 45.27 1wot s LEU 42 CO 0.11 0.01 0.15 -1.81 -1.89 0.00 0.00 176.35 172.91 1wot s ASP 43 N 1.30 5.53 -0.07 3.68 1.11 -1.26 -0.90 116.67 126.06 1wot s ASP 43 Ca 0.04 -0.68 0.01 0.00 0.18 0.00 0.00 52.55 52.10 1wot s ASP 43 Cb -0.14 -1.99 0.02 0.00 1.07 0.00 0.00 42.92 41.88 1wot s ASP 43 CO -0.06 -0.24 -0.08 -0.76 1.18 0.00 0.00 175.17 175.21 1wot s LEU 44 N 1.58 1.39 -0.26 1.23 1.43 -1.00 -2.64 118.68 120.41 1wot s LEU 44 Ca 0.03 -0.22 -0.13 0.00 -1.03 0.00 0.00 54.13 52.78 1wot s LEU 44 Cb -0.18 -0.66 -0.04 0.00 0.03 0.00 0.00 46.19 45.33 1wot s LEU 44 CO 0.06 -0.04 0.27 -0.22 0.23 0.00 0.00 176.35 176.65 1wot s LEU 45 N 1.00 4.07 0.15 1.79 2.96 -0.80 -1.06 118.68 126.78 1wot s LEU 45 Ca -0.09 0.18 0.05 0.00 -0.22 0.00 0.00 54.13 54.05 1wot s LEU 45 Cb -0.15 -2.27 -0.04 0.00 0.50 0.00 0.00 46.19 44.24 1wot s LEU 45 CO -0.00 -0.07 -0.11 0.68 -1.32 0.00 0.00 176.35 175.53 1wot s VAL 46 N 1.64 1.26 -0.11 1.68 -7.23 0.35 -2.27 120.40 115.72 1wot s VAL 46 Ca 0.11 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.29 1wot s VAL 46 Cb -0.15 -1.80 0.02 0.00 0.56 0.00 0.00 36.38 35.01 1wot s VAL 46 CO 0.09 -0.66 -0.13 0.00 -0.31 0.00 0.00 175.10 174.08 1wot s ALA 47 N -3.04 1.58 -0.31 1.32 0.00 -1.26 -1.85 121.76 118.20 1wot s ALA 47 Ca 0.16 -0.67 -0.18 0.00 0.00 0.00 0.00 51.96 51.26 1wot s ALA 47 Cb 0.01 -0.84 -0.01 0.00 0.00 0.00 0.00 23.12 22.27 1wot s ALA 47 CO 0.02 -0.16 0.52 -0.06 0.00 0.00 0.00 175.76 176.08 1wot s PHE 48 N 1.15 3.22 0.00 0.00 0.40 -1.09 -1.53 117.98 120.12 1wot s PHE 48 Ca -0.04 0.40 0.00 0.00 -0.60 0.00 0.00 56.93 56.70 1wot s PHE 48 Cb -0.14 -2.85 0.00 0.00 0.51 0.00 0.00 43.02 40.54 1wot s PHE 48 CO -0.03 -0.43 0.00 -0.85 0.70 0.00 0.00 175.22 174.61 1wot n GLU 49 N 5.68 2.71 0.00 0.44 0.28 -1.26 -4.89 120.64 123.60 1wot n GLU 49 Ca -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.96 1wot n GLU 49 Cb 0.49 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.36 1wot n GLU 49 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1wot n GLU 50 N 0.00 0.00 -3.56 3.44 2.13 -1.26 -3.64 120.64 117.74 1wot n GLU 50 Ca 0.00 0.00 -0.41 0.00 0.66 0.00 0.00 57.16 57.41 1wot n GLU 50 Cb 0.00 0.00 -0.07 0.00 0.27 0.00 0.00 31.44 31.64 1wot n GLU 50 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1wot s GLY 51 N 0.00 2.56 0.28 8.31 0.00 -1.26 -5.05 107.32 112.16 1wot s GLY 51 Ca 0.00 -3.28 0.11 0.00 0.00 0.00 0.00 44.72 41.56 1wot s GLY 51 CO 0.00 1.16 -0.16 1.09 0.00 0.00 0.00 173.10 175.19 1wot s ARG 52 N 0.04 1.81 0.36 2.90 1.04 -1.24 -5.12 118.95 118.73 1wot s ARG 52 Ca 0.17 -1.70 0.03 0.00 -1.04 0.00 0.00 55.73 53.19 1wot s ARG 52 Cb -0.16 -1.85 -0.04 0.00 -2.04 0.00 0.00 34.95 30.86 1wot s ARG 52 CO -0.05 0.33 0.09 0.95 -0.04 0.00 0.00 175.30 176.58 1wot s THR 53 N -2.48 0.84 0.53 4.99 -4.23 -1.26 -5.02 115.64 109.02 1wot s THR 53 Ca 0.30 -2.00 0.21 0.00 -1.18 0.00 0.00 61.69 59.03 1wot s THR 53 Cb -0.05 -2.56 0.29 0.00 1.34 0.00 0.00 72.50 71.52 1wot s THR 53 CO 0.16 0.00 2.16 0.25 -0.54 0.00 0.00 174.62 176.65 1wot h LEU 54 N 1.97 0.00 -0.63 4.79 7.12 -2.00 -1.35 115.31 125.22 1wot h LEU 54 Ca -0.38 0.00 0.08 0.00 0.13 0.00 0.00 57.88 57.71 1wot h LEU 54 Cb 1.26 0.00 -0.07 0.00 -0.53 0.00 0.00 40.66 41.32 1wot h LEU 54 CO 0.63 0.03 0.28 0.25 -0.13 0.00 0.00 178.44 179.50 1wot h LEU 55 N 0.00 0.34 -0.43 2.25 7.12 -1.99 0.75 115.31 123.36 1wot h LEU 55 Ca -0.00 0.06 -0.17 0.00 0.13 0.00 0.00 57.88 57.90 1wot h LEU 55 Cb 0.06 0.01 -0.00 0.00 -0.53 0.00 0.00 40.66 40.20 1wot h LEU 55 CO 0.00 0.21 -0.54 -0.78 -0.13 0.00 0.00 178.44 177.20 1wot h ASP 56 N 0.50 0.77 0.02 1.25 1.82 -1.61 -2.06 116.42 117.11 1wot h ASP 56 Ca 0.31 -0.41 -0.00 0.00 -0.39 0.00 0.00 57.03 56.54 1wot h ASP 56 Cb 0.32 -0.22 0.00 0.00 0.68 0.00 0.00 39.33 40.11 1wot h ASP 56 CO -0.26 1.16 -0.01 0.45 -1.61 0.00 0.00 179.24 178.97 1wot h HIS 57 N 0.54 -0.03 -0.88 0.28 3.86 -0.63 0.86 115.15 119.15 1wot h HIS 57 Ca 0.01 -0.00 0.05 0.00 -1.16 0.00 0.00 60.37 59.27 1wot h HIS 57 Cb 1.11 0.01 -0.06 0.00 1.06 0.00 0.00 27.41 29.53 1wot h HIS 57 CO 0.06 0.00 0.56 0.00 0.86 0.00 0.00 177.93 179.41 1wot h ALA 58 N 0.93 1.18 -0.36 2.45 0.00 0.48 -0.52 119.26 123.42 1wot h ALA 58 Ca -0.00 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.75 1wot h ALA 58 Cb 0.04 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1wot h ALA 58 CO 0.00 0.36 -0.29 0.00 0.00 0.00 0.00 179.25 179.33 1wot h ARG 59 N 1.06 0.78 -0.07 0.00 2.47 -0.80 -1.99 114.38 115.82 1wot h ARG 59 Ca 0.37 -0.35 0.02 0.00 -1.26 0.00 0.00 59.98 58.75 1wot h ARG 59 Cb 0.08 -0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.37 1wot h ARG 59 CO -0.14 0.97 -0.03 1.25 0.56 0.00 0.00 179.97 182.57 1wot h LEU 60 N 0.66 -0.10 -0.59 3.04 5.85 0.19 1.02 115.31 125.38 1wot h LEU 60 Ca 0.08 0.03 0.03 0.00 0.84 0.00 0.00 57.88 58.85 1wot h LEU 60 Cb 0.82 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.87 1wot h LEU 60 CO 0.07 -0.04 0.35 0.50 -0.34 0.00 0.00 178.44 178.98 1wot h LYS 61 N -0.02 0.67 -0.13 1.25 3.11 -1.05 1.00 116.57 121.41 1wot h LYS 61 Ca 0.04 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 57.77 1wot h LYS 61 Cb 0.08 -0.15 -0.01 0.00 -1.00 0.00 0.00 32.23 31.15 1wot h LYS 61 CO -0.09 0.45 -0.23 1.37 -2.81 0.00 0.00 179.45 178.15 1wot h LEU 62 N 0.70 0.21 -0.09 5.20 8.10 -0.68 0.26 115.31 129.01 1wot h LEU 62 Ca 0.24 -0.06 -0.16 0.00 0.11 0.00 0.00 57.88 58.01 1wot h LEU 62 Cb 0.04 -0.06 0.01 0.00 -0.44 0.00 0.00 40.66 40.21 1wot h LEU 62 CO -0.11 0.45 -0.57 0.00 -4.11 0.00 0.00 178.44 174.10 1wot h ALA 63 N 1.57 0.19 -0.69 0.17 0.00 0.28 -1.22 119.26 119.57 1wot h ALA 63 Ca 0.03 -0.53 -0.08 0.00 0.00 0.00 0.00 54.91 54.33 1wot h ALA 63 Cb 0.52 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.28 1wot h ALA 63 CO 0.04 0.42 0.12 -0.07 0.00 0.00 0.00 179.25 179.76 1wot h LEU 64 N 0.15 1.08 -1.28 0.00 3.38 0.13 -1.52 115.31 117.26 1wot h LEU 64 Ca -0.05 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.60 1wot h LEU 64 Cb 1.22 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 41.67 1wot h LEU 64 CO 0.12 1.06 -0.31 -0.33 0.09 0.00 0.00 178.44 179.07 1wot h GLU 65 N 1.06 0.00 -0.13 1.13 5.08 -0.48 -1.97 114.58 119.28 1wot h GLU 65 Ca 0.21 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.47 1wot h GLU 65 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1wot h GLU 65 CO 0.01 0.31 -0.30 0.78 -1.00 0.00 0.00 179.01 178.81 1wot h GLY 66 N 1.48 0.47 0.91 -3.84 0.00 -0.46 1.95 103.07 103.58 1wot h GLY 66 Ca -0.00 -0.58 -0.02 0.00 0.00 0.00 0.00 47.33 46.73 1wot h GLY 66 CO 0.04 0.52 0.10 1.41 0.00 0.00 0.00 176.54 178.61 1wot h LEU 67 N 0.02 0.40 -1.08 3.11 4.07 -1.15 -2.01 115.31 118.68 1wot h LEU 67 Ca -0.00 -0.18 0.00 0.00 0.08 0.00 0.00 57.88 57.78 1wot h LEU 67 Cb 0.90 -0.10 0.00 0.00 1.08 0.00 0.00 40.66 42.54 1wot h LEU 67 CO 0.07 0.48 0.00 0.18 -1.08 0.00 0.00 178.44 178.08 1wot n LEU 68 N -4.73 1.65 -2.24 1.67 4.77 -0.75 -4.89 117.00 112.46 1wot n LEU 68 Ca -0.02 -0.61 0.00 0.00 -0.03 0.00 0.00 56.01 55.34 1wot n LEU 68 Cb 0.15 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.19 1wot n LEU 68 CO 0.36 0.31 0.00 0.61 -1.33 0.00 0.00 177.39 177.34 1wot n GLY 69 N 1.17 -0.43 0.52 -0.72 0.00 0.64 -4.80 105.19 101.58 1wot n GLY 69 Ca 0.18 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.16 1wot n GLY 69 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1wot n VAL 70 N -2.21 0.00 -3.22 1.61 0.24 0.02 -4.96 118.33 109.81 1wot n VAL 70 Ca 0.00 -0.37 -0.39 0.00 -2.04 0.00 0.00 64.34 61.54 1wot n VAL 70 Cb 0.43 0.15 -0.06 0.00 -1.47 0.00 0.00 33.84 32.89 1wot n VAL 70 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 1wot s ARG 71 N -2.24 4.34 0.01 7.34 6.06 -1.26 -4.33 118.95 128.88 1wot s ARG 71 Ca 0.04 0.58 0.03 0.00 -2.50 0.00 0.00 55.73 53.87 1wot s ARG 71 Cb 0.00 -3.47 -0.01 0.00 0.06 0.00 0.00 34.95 31.53 1wot s ARG 71 CO 0.03 0.06 -0.09 0.08 -2.50 0.00 0.00 175.30 172.88 1wot s VAL 72 N 0.91 0.67 -0.26 7.11 1.01 -1.26 -4.17 120.40 124.41 1wot s VAL 72 Ca 0.29 -0.62 0.02 0.00 0.00 0.00 0.00 61.98 61.66 1wot s VAL 72 Cb -0.16 -0.62 0.05 0.00 0.00 0.00 0.00 36.38 35.66 1wot s VAL 72 CO 0.12 0.01 -0.10 -0.62 0.00 0.00 0.00 175.10 174.51 1wot s ASP 73 N -0.69 4.38 0.02 3.32 -1.08 -0.08 -4.92 116.67 117.62 1wot s ASP 73 Ca -0.00 -1.26 -0.09 0.00 -0.52 0.00 0.00 52.55 50.68 1wot s ASP 73 Cb -0.05 -1.58 -0.05 0.00 -1.46 0.00 0.00 42.92 39.78 1wot s ASP 73 CO 0.00 -0.18 0.32 -0.63 0.52 0.00 0.00 175.17 175.20 1wot s ILE 74 N 1.16 5.22 0.05 4.11 1.01 -1.26 -2.36 121.20 129.13 1wot s ILE 74 Ca -0.06 0.34 0.06 0.00 0.00 0.00 0.00 60.65 60.99 1wot s ILE 74 Cb -0.19 -3.60 -0.03 0.00 0.01 0.00 0.00 42.46 38.66 1wot s ILE 74 CO -0.05 0.39 -0.17 -0.69 0.00 0.00 0.00 174.94 174.41 1wot s VAL 75 N -1.28 1.40 -0.22 2.92 1.01 -0.23 -4.96 120.40 119.04 1wot s VAL 75 Ca 0.28 -1.18 -0.06 0.00 0.00 0.00 0.00 61.98 61.02 1wot s VAL 75 Cb -0.14 -1.25 -0.03 0.00 0.00 0.00 0.00 36.38 34.96 1wot s VAL 75 CO 0.15 0.05 0.03 -0.94 0.00 0.00 0.00 175.10 174.40 1wot s SER 76 N -1.32 5.02 0.24 3.32 1.04 -1.25 -0.49 113.70 120.26 1wot s SER 76 Ca 0.04 -0.18 -0.13 0.00 0.48 0.00 0.00 55.95 56.15 1wot s SER 76 Cb -0.09 -1.88 0.32 0.00 0.10 0.00 0.00 66.02 64.48 1wot s SER 76 CO 0.02 0.03 1.57 -0.33 0.98 0.00 0.00 173.24 175.51 1wot h GLU 77 N 7.75 -0.02 -0.99 4.02 5.08 -1.75 1.43 114.58 130.10 1wot h GLU 77 Ca -0.37 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.13 1wot h GLU 77 Cb 1.18 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.34 1wot h GLU 77 CO 0.60 -0.01 0.61 -0.09 -1.00 0.00 0.00 179.01 179.13 1wot h ARG 78 N -0.02 0.89 0.00 2.33 2.43 -1.94 0.18 114.38 118.24 1wot h ARG 78 Ca 0.39 -0.05 -0.12 0.00 -0.81 0.00 0.00 59.98 59.38 1wot h ARG 78 Cb 0.63 -0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 29.97 1wot h ARG 78 CO -0.94 0.59 -0.58 0.78 -1.51 0.00 0.00 179.97 178.31 1wot h GLY 79 N 0.91 0.00 -0.60 2.80 0.00 0.12 -3.45 103.07 102.85 1wot h GLY 79 Ca 0.52 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.60 1wot h GLY 79 CO -0.30 0.00 -0.06 1.04 0.00 0.00 0.00 176.54 177.22 1wot n LEU 80 N -3.63 0.00 -4.81 3.11 4.77 0.18 -4.97 117.00 111.64 1wot n LEU 80 Ca -0.01 -0.63 -0.22 0.00 -0.03 0.00 0.00 56.01 55.13 1wot n LEU 80 Cb 0.63 -0.65 -0.05 0.00 -2.33 0.00 0.00 43.42 41.02 1wot n LEU 80 CO 0.41 -2.21 -0.11 0.00 -1.33 0.00 0.00 177.39 174.15 1wot s ALA 81 N -2.34 3.76 0.01 -1.18 0.00 -1.26 -4.94 121.76 115.81 1wot s ALA 81 Ca 0.45 -1.79 -0.20 0.00 0.00 0.00 0.00 51.96 50.41 1wot s ALA 81 Cb -0.07 -0.94 -0.22 0.00 0.00 0.00 0.00 23.12 21.89 1wot s ALA 81 CO 0.36 -0.04 1.13 -1.00 0.00 0.00 0.00 175.76 176.21 1wot h PRO 82 N 1.31 0.40 0.00 0.00 0.13 -1.96 0.60 132.00 132.47 1wot h PRO 82 Ca -0.44 -0.39 -0.11 0.00 -0.87 0.00 0.00 66.00 64.20 1wot h PRO 82 Cb 1.26 0.10 -0.02 0.00 0.13 0.00 0.00 31.00 32.47 1wot h PRO 82 CO 0.60 1.05 -0.53 0.07 -0.23 0.00 0.00 178.00 178.96 1wot h ARG 83 N -0.10 0.00 0.04 0.86 0.11 -2.00 -2.80 114.38 110.49 1wot h ARG 83 Ca -0.05 0.00 -0.12 0.00 0.10 0.00 0.00 59.98 59.90 1wot h ARG 83 Cb 1.20 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.28 1wot h ARG 83 CO 0.10 0.53 -0.61 1.25 0.10 0.00 0.00 179.97 181.34 1wot h LEU 84 N 0.00 0.14 -0.29 0.08 5.85 -1.97 -3.15 115.31 115.97 1wot h LEU 84 Ca -0.01 -0.87 0.06 0.00 0.84 0.00 0.00 57.88 57.91 1wot h LEU 84 Cb 1.34 -0.04 -0.07 0.00 0.37 0.00 0.00 40.66 42.26 1wot h LEU 84 CO 0.07 1.26 -0.15 -0.09 -0.34 0.00 0.00 178.44 179.20 1wot h ARG 85 N -0.79 -0.10 -0.78 1.25 2.43 0.13 1.49 114.38 118.01 1wot h ARG 85 Ca -0.14 0.01 0.10 0.00 -0.81 0.00 0.00 59.98 59.14 1wot h ARG 85 Cb 1.29 0.02 -0.08 0.00 -0.42 0.00 0.00 29.97 30.78 1wot h ARG 85 CO -0.01 -0.07 0.41 0.93 -1.51 0.00 0.00 179.97 179.73 1wot h GLU 86 N -0.11 0.66 -0.14 0.20 5.08 -1.64 0.17 114.58 118.80 1wot h GLU 86 Ca 0.15 -0.04 -0.19 0.00 -1.00 0.00 0.00 59.36 58.28 1wot h GLU 86 Cb 0.34 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.44 1wot h GLU 86 CO -0.36 0.43 -0.68 1.96 -1.00 0.00 0.00 179.01 179.37 1wot h GLN 87 N 0.68 0.58 -0.95 2.33 4.20 -1.09 -3.05 115.11 117.80 1wot h GLN 87 Ca 0.39 -0.43 0.01 0.00 0.06 0.00 0.00 58.65 58.68 1wot h GLN 87 Cb 0.43 0.08 -0.05 0.00 0.30 0.00 0.00 27.48 28.24 1wot h GLN 87 CO -0.28 1.05 0.63 0.28 -0.67 0.00 0.00 178.83 179.84 1wot h VAL 88 N 0.41 1.24 -0.58 -0.54 2.07 0.35 -1.69 116.25 117.52 1wot h VAL 88 Ca -0.02 -0.44 0.06 0.00 0.82 0.00 0.00 66.70 67.12 1wot h VAL 88 Cb 1.26 -0.16 -0.06 0.00 -1.52 0.00 0.00 31.29 30.82 1wot h VAL 88 CO 0.13 0.23 0.27 -0.07 0.02 0.00 0.00 177.57 178.16 1wot h LEU 89 N 1.28 0.37 -2.05 2.57 3.38 -0.62 1.98 115.31 122.22 1wot h LEU 89 Ca 0.35 0.04 0.07 0.00 0.09 0.00 0.00 57.88 58.43 1wot h LEU 89 Cb -0.14 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1wot h LEU 89 CO -0.08 0.24 0.36 0.03 0.09 0.00 0.00 178.44 179.08 1wot h ARG 90 N 0.51 0.00 0.00 1.13 3.08 -1.28 -2.43 114.38 115.40 1wot h ARG 90 Ca 0.27 0.00 -0.44 0.00 0.07 0.00 0.00 59.98 59.88 1wot h ARG 90 Cb 0.23 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.21 1wot h ARG 90 CO -0.21 0.00 -2.48 0.39 -1.07 0.00 0.00 179.97 176.60 1wot n GLU 91 N -3.48 0.57 -1.55 0.04 -0.58 0.82 -4.97 120.64 111.48 1wot n GLU 91 Ca 0.03 0.24 -0.47 0.00 -0.42 0.00 0.00 57.16 56.54 1wot n GLU 91 Cb 0.48 -1.45 -0.03 0.00 -0.57 0.00 0.00 31.44 29.88 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 -4.10 -1.07 -3.49 0.62 0.00 0.64 -4.59 120.51 108.52 1wot n ALA 92 Ca -0.52 0.44 -0.20 0.00 0.00 0.00 0.00 53.44 53.17 1wot n ALA 92 Cb 0.88 -1.94 -0.16 0.00 0.00 0.00 0.00 19.45 18.23 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 -0.66 0.55 -0.18 0.00 -4.36 -0.06 -4.84 121.20 111.65 1wot s ILE 93 Ca 0.67 -0.16 -0.29 0.00 -0.26 0.00 0.00 60.65 60.60 1wot s ILE 93 Cb -0.82 -0.56 -0.01 0.00 1.25 0.00 0.00 42.46 42.31 1wot s ILE 93 CO 0.56 0.22 1.28 -2.16 0.24 0.00 0.00 174.94 175.08 1wot s PRO 94 N 0.73 4.20 0.00 0.37 0.04 -1.26 -2.13 135.00 136.94 1wot s PRO 94 Ca -0.10 1.64 0.19 0.00 0.04 0.00 0.00 61.00 62.76 1wot s PRO 94 Cb -0.13 -3.78 1.12 0.00 0.04 0.00 0.00 34.50 31.74 1wot s PRO 94 CO 0.00 -0.76 1.51 -0.11 0.04 0.00 0.00 177.00 177.69