#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 4.66 -0.00 1.61 0.01 -1.26 -3.87 113.70 114.85 1wot s SER -1 Ca 0.00 -1.04 0.00 0.00 1.31 0.00 0.00 55.95 56.22 1wot s SER -1 Cb 0.00 -2.58 0.01 0.00 0.21 0.00 0.00 66.02 63.66 1wot s SER -1 CO 0.00 -3.35 0.37 1.57 0.41 0.00 0.00 173.24 172.23 1wot n HIS 0 N 15.65 -0.03 -0.14 2.43 -0.00 -1.26 -5.16 115.22 126.72 1wot n HIS 0 Ca 0.43 -0.19 -0.05 0.00 -0.00 0.00 0.00 57.72 57.91 1wot n HIS 0 Cb 0.46 0.36 0.05 0.00 -0.00 0.00 0.00 29.99 30.86 1wot n HIS 0 CO 0.00 0.00 0.00 -1.33 -0.00 0.00 0.00 176.34 175.01 1wot n MET 1 N -0.02 -2.31 -3.51 1.57 2.00 -1.25 -5.08 117.12 108.52 1wot n MET 1 Ca -0.10 -0.26 -0.10 0.00 0.00 0.00 0.00 57.70 57.24 1wot n MET 1 Cb 0.41 -0.32 -0.03 0.00 0.00 0.00 0.00 33.22 33.28 1wot n MET 1 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1wot s ASP 2 N -2.16 -0.43 0.14 7.83 1.11 -1.26 -5.01 116.67 116.90 1wot s ASP 2 Ca 0.12 0.16 -0.17 0.00 0.18 0.00 0.00 52.55 52.84 1wot s ASP 2 Cb -0.02 0.41 -0.01 0.00 1.07 0.00 0.00 42.92 44.38 1wot s ASP 2 CO 0.10 -0.61 1.72 -0.07 1.18 0.00 0.00 175.17 177.49 1wot h LEU 3 N 2.22 0.48 -0.67 1.23 -0.00 -1.98 0.42 115.31 117.01 1wot h LEU 3 Ca -0.23 -0.11 -0.01 0.00 -0.00 0.00 0.00 57.88 57.53 1wot h LEU 3 Cb 1.22 -0.12 -0.03 0.00 -0.00 0.00 0.00 40.66 41.73 1wot h LEU 3 CO 0.33 0.46 0.38 -0.33 -0.00 0.00 0.00 178.44 179.28 1wot h GLU 4 N 0.47 0.92 -0.54 1.13 5.08 -2.00 -2.16 114.58 117.49 1wot h GLU 4 Ca 0.13 -0.10 -0.11 0.00 -1.00 0.00 0.00 59.36 58.28 1wot h GLU 4 Cb 0.09 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 29.14 1wot h GLU 4 CO -0.02 0.68 -0.10 1.15 -1.00 0.00 0.00 179.01 179.72 1wot h THR 5 N 0.91 1.27 -0.78 1.13 2.02 -1.86 -1.98 112.91 113.63 1wot h THR 5 Ca 0.24 -1.25 0.11 0.00 0.77 0.00 0.00 66.41 66.27 1wot h THR 5 Cb 0.01 0.95 -0.05 0.00 -1.74 0.00 0.00 68.15 67.32 1wot h THR 5 CO -0.04 0.44 0.51 -0.07 0.37 0.00 0.00 175.52 176.73 1wot h LEU 6 N 0.90 0.60 -0.21 2.58 3.38 0.32 0.58 115.31 123.46 1wot h LEU 6 Ca 0.14 0.02 -0.22 0.00 0.09 0.00 0.00 57.88 57.91 1wot h LEU 6 Cb 0.66 -0.11 0.01 0.00 0.09 0.00 0.00 40.66 41.31 1wot h LEU 6 CO 0.05 0.35 -0.77 0.03 0.09 0.00 0.00 178.44 178.19 1wot h ARG 7 N 0.67 0.73 0.12 1.13 3.08 -0.98 0.32 114.38 119.45 1wot h ARG 7 Ca 0.36 -0.59 -0.01 0.00 0.07 0.00 0.00 59.98 59.82 1wot h ARG 7 Cb 0.52 0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.69 1wot h ARG 7 CO -0.14 1.21 -0.06 0.00 -1.07 0.00 0.00 179.97 179.91 1wot h ALA 8 N 0.63 -0.16 -0.09 0.04 0.00 -0.29 -2.10 119.26 117.29 1wot h ALA 8 Ca -0.05 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.66 1wot h ALA 8 Cb 1.39 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 1wot h ALA 8 CO 0.15 -0.45 -0.16 0.07 0.00 0.00 0.00 179.25 178.86 1wot h ARG 9 N -0.44 0.14 -0.89 0.00 0.11 0.01 -2.24 114.38 111.07 1wot h ARG 9 Ca -0.02 -0.03 -0.02 0.00 0.10 0.00 0.00 59.98 60.01 1wot h ARG 9 Cb 0.36 -0.02 -0.04 0.00 1.11 0.00 0.00 29.97 31.38 1wot h ARG 9 CO 0.03 0.31 0.47 0.00 0.10 0.00 0.00 179.97 180.87 1wot h ARG 10 N 0.13 1.25 -0.22 0.08 -0.00 -0.68 1.30 114.38 116.25 1wot h ARG 10 Ca 0.03 -0.16 0.01 0.00 -0.50 0.00 0.00 59.98 59.36 1wot h ARG 10 Cb 0.38 -0.24 -0.02 0.00 0.00 0.00 0.00 29.97 30.09 1wot h ARG 10 CO 0.02 0.93 0.12 0.93 0.00 0.00 0.00 179.97 181.97 1wot h GLU 11 N 1.25 0.24 -0.12 0.04 4.39 -0.76 1.97 114.58 121.60 1wot h GLU 11 Ca 0.31 -0.01 -0.19 0.00 0.34 0.00 0.00 59.36 59.81 1wot h GLU 11 Cb 0.06 -0.05 0.01 0.00 -0.10 0.00 0.00 28.75 28.67 1wot h GLU 11 CO -0.05 0.16 -0.66 0.00 -1.16 0.00 0.00 179.01 177.30 1wot h ALA 12 N 1.10 0.24 -0.39 3.43 0.00 -1.38 -2.52 119.26 119.73 1wot h ALA 12 Ca 0.09 -0.56 -0.05 0.00 0.00 0.00 0.00 54.91 54.38 1wot h ALA 12 Cb 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1wot h ALA 12 CO -0.05 0.54 0.03 0.28 0.00 0.00 0.00 179.25 180.05 1wot h VAL 13 N 0.32 1.20 -0.46 0.00 2.07 0.19 0.30 116.25 119.88 1wot h VAL 13 Ca -0.05 -0.79 -0.03 0.00 0.82 0.00 0.00 66.70 66.65 1wot h VAL 13 Cb 1.31 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 1wot h VAL 13 CO 0.14 0.28 0.17 -0.07 0.02 0.00 0.00 177.57 178.10 1wot h LEU 14 N 0.58 0.65 -0.59 2.57 -0.00 0.32 2.50 115.31 121.35 1wot h LEU 14 Ca 0.13 -0.19 -0.15 0.00 -0.00 0.00 0.00 57.88 57.67 1wot h LEU 14 Cb 0.32 -0.17 -0.01 0.00 -0.00 0.00 0.00 40.66 40.80 1wot h LEU 14 CO 0.01 0.66 -0.51 0.28 -0.00 0.00 0.00 178.44 178.88 1wot h SER 15 N 0.61 0.57 -0.01 -0.43 0.02 -0.97 -0.58 113.55 112.75 1wot h SER 15 Ca 0.15 -0.29 -0.16 0.00 -0.84 0.00 0.00 61.79 60.66 1wot h SER 15 Cb 0.23 -0.16 0.01 0.00 0.14 0.00 0.00 62.40 62.62 1wot h SER 15 CO -0.01 0.97 -0.61 0.25 -1.14 0.00 0.00 176.83 176.29 1wot h LEU 16 N 0.41 0.56 -0.86 5.07 6.46 -0.04 -2.07 115.31 124.84 1wot h LEU 16 Ca 0.02 -0.74 0.03 0.00 -0.12 0.00 0.00 57.88 57.07 1wot h LEU 16 Cb 1.03 -0.17 -0.05 0.00 -0.73 0.00 0.00 40.66 40.74 1wot h LEU 16 CO 0.09 1.23 0.56 0.00 -0.62 0.00 0.00 178.44 179.70 1wot h ALA 18 N 1.36 1.37 0.00 0.00 0.00 -1.09 0.83 119.26 121.72 1wot h ALA 18 Ca 0.34 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1wot h ALA 18 Cb 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1wot h ALA 18 CO -0.12 0.43 0.00 0.00 0.00 0.00 0.00 179.25 179.57 1wot h ARG 19 N 0.32 0.00 -0.01 0.00 3.08 -0.18 -1.47 114.38 116.12 1wot h ARG 19 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.11 1wot h ARG 19 Cb 0.46 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.51 1wot h ARG 19 CO 0.03 0.00 -0.38 0.72 -1.07 0.00 0.00 179.97 179.27 1wot n HIS 20 N -2.99 0.00 0.00 3.04 8.25 -0.38 -4.92 115.22 118.23 1wot n HIS 20 Ca 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1wot n HIS 20 Cb 0.30 -0.12 0.00 0.00 1.12 0.00 0.00 29.99 31.29 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 1.39 2.54 3.66 -1.41 0.00 -0.55 -4.67 105.19 106.15 1wot n GLY 21 Ca 0.10 0.00 -0.59 0.00 0.00 0.00 0.00 46.02 45.53 1wot n GLY 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wot n ALA 22 N -0.71 -0.25 -0.04 4.61 0.00 0.15 -2.40 120.51 121.86 1wot n ALA 22 Ca 0.00 0.35 -0.05 0.00 0.00 0.00 0.00 53.44 53.73 1wot n ALA 22 Cb 0.00 -2.19 -0.04 0.00 0.00 0.00 0.00 19.45 17.22 1wot n ALA 22 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1wot n VAL 23 N 4.91 0.48 -1.64 0.00 0.24 0.55 -3.67 118.33 119.20 1wot n VAL 23 Ca 0.31 -0.20 -0.31 0.00 -2.04 0.00 0.00 64.34 62.10 1wot n VAL 23 Cb 0.09 -0.80 -0.04 0.00 -1.47 0.00 0.00 33.84 31.61 1wot n VAL 23 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1wot n ARG 24 N -2.64 3.03 -1.98 7.34 3.00 -1.24 -4.88 116.66 119.28 1wot n ARG 24 Ca -0.14 -2.67 -0.42 0.00 -0.01 0.00 0.00 57.85 54.61 1wot n ARG 24 Cb 0.67 -2.28 -0.03 0.00 0.00 0.00 0.00 32.46 30.82 1wot n ARG 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1wot s VAL 25 N -1.98 3.42 0.07 1.55 0.11 -1.26 -3.60 120.40 118.72 1wot s VAL 25 Ca 0.57 0.39 -0.16 0.00 -2.93 0.00 0.00 61.98 59.85 1wot s VAL 25 Cb 0.33 -3.67 0.03 0.00 -1.53 0.00 0.00 36.38 31.53 1wot s VAL 25 CO -0.19 -0.50 0.38 -0.13 -3.33 0.00 0.00 175.10 171.33 1wot s ARG 26 N 6.10 0.93 -0.29 1.54 0.52 -0.52 -4.52 118.95 122.72 1wot s ARG 26 Ca 0.78 -0.51 -0.10 0.00 -0.52 0.00 0.00 55.73 55.38 1wot s ARG 26 Cb -0.20 0.41 -0.03 0.00 0.52 0.00 0.00 34.95 35.65 1wot s ARG 26 CO 0.30 -0.33 0.17 0.08 0.02 0.00 0.00 175.30 175.54 1wot s VAL 27 N -2.91 4.96 -0.06 3.52 1.01 -0.80 -1.45 120.40 124.67 1wot s VAL 27 Ca -0.03 -0.08 0.05 0.00 0.00 0.00 0.00 61.98 61.92 1wot s VAL 27 Cb 0.00 -3.42 -0.00 0.00 0.00 0.00 0.00 36.38 32.96 1wot s VAL 27 CO -0.05 0.19 -0.21 0.72 0.00 0.00 0.00 175.10 175.74 1wot s PHE 28 N 1.69 2.11 0.00 5.22 -0.12 -1.25 -0.46 117.98 125.17 1wot s PHE 28 Ca 0.06 -0.66 0.00 0.00 -0.05 0.00 0.00 56.93 56.28 1wot s PHE 28 Cb -0.16 -1.41 0.00 0.00 -0.63 0.00 0.00 43.02 40.82 1wot s PHE 28 CO 0.08 -0.23 0.00 0.41 -0.05 0.00 0.00 175.22 175.44 1wot n GLY 29 N 3.15 0.18 0.15 1.99 0.00 -1.26 -4.53 105.19 104.87 1wot n GLY 29 Ca -0.18 -2.20 -0.04 0.00 0.00 0.00 0.00 46.02 43.60 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 0.16 -0.21 1.61 4.64 -1.95 -3.13 113.55 114.66 1wot h SER 30 Ca 0.00 -0.10 0.02 0.00 -0.47 0.00 0.00 61.79 61.24 1wot h SER 30 Cb 0.00 -0.05 -0.02 0.00 -0.31 0.00 0.00 62.40 62.02 1wot h SER 30 CO 0.00 0.76 0.09 -0.37 -0.87 0.00 0.00 176.83 176.44 1wot h VAL 31 N 0.10 0.98 -0.75 0.95 -1.51 -0.85 0.56 116.25 115.72 1wot h VAL 31 Ca -0.01 -0.07 0.17 0.00 -1.23 0.00 0.00 66.70 65.56 1wot h VAL 31 Cb 1.16 0.75 -0.05 0.00 -2.13 0.00 0.00 31.29 31.03 1wot h VAL 31 CO 0.09 0.04 0.51 0.00 -1.23 0.00 0.00 177.57 176.98 1wot h ALA 32 N 1.12 2.28 -0.25 5.19 0.00 -1.78 1.47 119.26 127.29 1wot h ALA 32 Ca 0.09 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1wot h ALA 32 Cb 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1wot h ALA 32 CO -0.07 -0.50 0.00 0.54 0.00 0.00 0.00 179.25 179.22 1wot n ARG 33 N -4.44 1.60 -2.80 0.00 1.74 -0.23 -4.87 116.66 107.66 1wot n ARG 33 Ca 0.15 -0.93 -0.08 0.00 -0.77 0.00 0.00 57.85 56.22 1wot n ARG 33 Cb 0.62 -1.22 0.03 0.00 -1.02 0.00 0.00 32.46 30.87 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 0.93 0.34 2.77 -0.13 0.00 0.50 -5.05 105.19 104.56 1wot n GLY 34 Ca 0.09 -0.32 -0.15 0.00 0.00 0.00 0.00 46.02 45.64 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 -5.21 -0.03 -0.36 1.61 0.41 0.18 -4.95 118.70 110.34 1wot s GLU 35 Ca 0.16 0.19 0.07 0.00 -0.41 0.00 0.00 54.97 54.97 1wot s GLU 35 Cb -0.07 -0.25 0.19 0.00 -1.78 0.00 0.00 34.13 32.22 1wot s GLU 35 CO 0.26 -0.17 0.62 0.00 -0.49 0.00 0.00 175.26 175.49 1wot s ALA 36 N 1.08 -2.43 0.93 5.21 0.00 -1.26 -0.20 121.76 125.09 1wot s ALA 36 Ca -0.09 0.58 -0.17 0.00 0.00 0.00 0.00 51.96 52.28 1wot s ALA 36 Cb -0.13 -2.66 -0.15 0.00 0.00 0.00 0.00 23.12 20.18 1wot s ALA 36 CO -0.03 -2.06 -0.71 -2.13 0.00 0.00 0.00 175.76 170.83 1wot n ARG 37 N 4.83 0.00 0.00 0.00 0.63 -1.26 -4.77 116.66 116.08 1wot n ARG 37 Ca 0.08 0.00 0.12 0.00 -0.92 0.00 0.00 57.85 57.14 1wot n ARG 37 Cb 0.56 -1.00 0.65 0.00 0.45 0.00 0.00 32.46 33.12 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1wot n GLU 38 N 2.35 0.47 0.00 -0.14 -0.58 -1.26 -2.17 120.64 119.31 1wot n GLU 38 Ca -0.01 0.04 0.00 0.00 -0.42 0.00 0.00 57.16 56.78 1wot n GLU 38 Cb 0.55 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.92 1wot n GLU 38 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1wot n ASP 39 N -1.21 1.42 -4.90 1.62 -0.08 -1.26 -5.04 116.55 107.10 1wot n ASP 39 Ca 0.14 -1.55 -0.21 0.00 -1.51 0.00 0.00 54.79 51.66 1wot n ASP 39 Cb 0.16 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 43.61 1wot n ASP 39 CO 0.00 0.00 0.00 -0.44 0.12 0.00 0.00 177.20 176.88 1wot s SER 40 N -0.55 5.02 0.24 1.67 0.01 -0.92 -5.14 113.70 114.03 1wot s SER 40 Ca 0.00 -0.82 0.02 0.00 1.31 0.00 0.00 55.95 56.46 1wot s SER 40 Cb 0.00 -0.32 0.02 0.00 0.21 0.00 0.00 66.02 65.93 1wot s SER 40 CO 0.00 -0.81 0.18 0.47 0.41 0.00 0.00 173.24 173.49 1wot n ASP 41 N -1.67 1.76 -4.35 2.44 9.92 -1.26 -4.76 116.55 118.62 1wot n ASP 41 Ca 0.04 -1.82 -0.34 0.00 -0.53 0.00 0.00 54.79 52.14 1wot n ASP 41 Cb 0.62 -0.02 -0.14 0.00 -0.64 0.00 0.00 41.12 40.94 1wot n ASP 41 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1wot s LEU 42 N 0.00 2.90 -0.17 0.64 2.96 -1.26 -4.85 118.68 118.90 1wot s LEU 42 Ca 0.13 -0.34 -0.12 0.00 -0.22 0.00 0.00 54.13 53.58 1wot s LEU 42 Cb -0.01 -1.72 -0.05 0.00 0.50 0.00 0.00 46.19 44.92 1wot s LEU 42 CO 0.09 0.04 0.22 -1.81 -1.32 0.00 0.00 176.35 173.57 1wot s ASP 43 N 1.09 6.36 -0.05 3.68 1.11 -1.26 -0.99 116.67 126.61 1wot s ASP 43 Ca 0.01 0.41 0.00 0.00 0.18 0.00 0.00 52.55 53.15 1wot s ASP 43 Cb -0.15 -2.14 0.02 0.00 1.07 0.00 0.00 42.92 41.73 1wot s ASP 43 CO -0.01 0.16 -0.02 -0.76 1.18 0.00 0.00 175.17 175.72 1wot s LEU 44 N 0.27 1.07 -0.37 1.23 1.43 -0.50 -3.92 118.68 117.89 1wot s LEU 44 Ca 0.13 -0.10 -0.16 0.00 -1.03 0.00 0.00 54.13 52.97 1wot s LEU 44 Cb -0.12 -0.41 -0.00 0.00 0.03 0.00 0.00 46.19 45.68 1wot s LEU 44 CO 0.02 -0.11 0.40 -0.22 0.23 0.00 0.00 176.35 176.67 1wot s LEU 45 N 1.27 4.57 0.06 1.79 2.96 -0.53 0.15 118.68 128.94 1wot s LEU 45 Ca -0.06 -0.36 0.02 0.00 -0.22 0.00 0.00 54.13 53.51 1wot s LEU 45 Cb -0.14 -2.38 -0.03 0.00 0.50 0.00 0.00 46.19 44.15 1wot s LEU 45 CO -0.02 -0.43 -0.06 0.68 -1.32 0.00 0.00 176.35 175.20 1wot s VAL 46 N 2.09 0.51 -0.12 1.68 -7.23 0.10 -1.43 120.40 115.99 1wot s VAL 46 Ca 0.12 -1.37 0.00 0.00 -1.81 0.00 0.00 61.98 58.92 1wot s VAL 46 Cb -0.17 -0.96 0.02 0.00 0.56 0.00 0.00 36.38 35.84 1wot s VAL 46 CO 0.12 -0.59 -0.10 0.00 -0.31 0.00 0.00 175.10 174.22 1wot s ALA 47 N -2.25 1.48 -0.07 1.32 0.00 -1.26 -2.42 121.76 118.56 1wot s ALA 47 Ca -0.03 -0.64 -0.18 0.00 0.00 0.00 0.00 51.96 51.11 1wot s ALA 47 Cb -0.04 -0.92 -0.05 0.00 0.00 0.00 0.00 23.12 22.11 1wot s ALA 47 CO -0.02 -0.35 0.50 -0.06 0.00 0.00 0.00 175.76 175.83 1wot s PHE 48 N 1.54 3.59 0.29 0.00 0.40 -1.26 0.21 117.98 122.75 1wot s PHE 48 Ca 0.03 0.99 0.06 0.00 -0.60 0.00 0.00 56.93 57.41 1wot s PHE 48 Cb -0.13 -2.53 -0.02 0.00 0.51 0.00 0.00 43.02 40.85 1wot s PHE 48 CO -0.08 0.29 0.42 -1.83 0.70 0.00 0.00 175.22 174.72 1wot s GLU 49 N 0.15 3.24 0.05 0.44 4.04 -1.01 -4.91 118.70 120.71 1wot s GLU 49 Ca 0.27 -0.91 -0.31 0.00 0.04 0.00 0.00 54.97 54.06 1wot s GLU 49 Cb -0.16 -2.84 -0.16 0.00 0.02 0.00 0.00 34.13 30.99 1wot s GLU 49 CO 0.13 0.22 0.76 -1.91 -1.84 0.00 0.00 175.26 172.61 1wot n GLU 50 N -1.53 0.00 0.00 -4.83 2.13 -1.26 -3.26 120.64 111.89 1wot n GLU 50 Ca -0.04 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.78 1wot n GLU 50 Cb 0.58 -1.13 0.00 0.00 0.27 0.00 0.00 31.44 31.15 1wot n GLU 50 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1wot n GLY 51 N 1.39 0.98 3.24 8.31 0.00 -1.26 -5.03 105.19 112.82 1wot n GLY 51 Ca 0.16 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.05 1wot n GLY 51 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1wot s ARG 52 N 0.00 1.04 0.32 1.61 1.04 -1.20 -4.98 118.95 116.78 1wot s ARG 52 Ca 0.00 -1.46 0.04 0.00 -1.04 0.00 0.00 55.73 53.27 1wot s ARG 52 Cb 0.00 -0.47 -0.03 0.00 -2.04 0.00 0.00 34.95 32.41 1wot s ARG 52 CO 0.00 0.00 0.18 0.95 -0.04 0.00 0.00 175.30 176.40 1wot s THR 53 N -3.46 0.27 0.57 4.99 -4.23 -1.26 -5.00 115.64 107.53 1wot s THR 53 Ca 0.18 -2.00 0.28 0.00 -1.18 0.00 0.00 61.69 58.97 1wot s THR 53 Cb 0.04 -2.48 0.38 0.00 1.34 0.00 0.00 72.50 71.78 1wot s THR 53 CO 0.01 0.00 1.97 0.25 -0.54 0.00 0.00 174.62 176.31 1wot h LEU 54 N 2.16 0.00 -0.48 4.79 7.12 -2.01 0.31 115.31 127.19 1wot h LEU 54 Ca -0.32 0.00 -0.03 0.00 0.13 0.00 0.00 57.88 57.66 1wot h LEU 54 Cb 1.25 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 41.36 1wot h LEU 54 CO 0.49 0.00 0.17 -0.07 -0.13 0.00 0.00 178.44 178.90 1wot h LEU 55 N 0.00 0.68 -1.15 2.25 4.07 -2.00 -2.05 115.31 117.11 1wot h LEU 55 Ca 0.20 -0.19 -0.07 0.00 0.08 0.00 0.00 57.88 57.90 1wot h LEU 55 Cb 0.99 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 42.54 1wot h LEU 55 CO -0.00 0.68 -0.16 -0.78 -1.08 0.00 0.00 178.44 177.10 1wot h ASP 56 N 0.64 0.40 0.02 -0.43 3.58 -0.80 0.11 116.42 119.93 1wot h ASP 56 Ca 0.16 -0.10 0.02 0.00 0.42 0.00 0.00 57.03 57.52 1wot h ASP 56 Cb 0.23 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.15 1wot h ASP 56 CO -0.01 0.58 -0.14 0.45 -2.88 0.00 0.00 179.24 177.24 1wot h HIS 57 N 0.38 -0.35 -0.39 0.28 3.86 -0.71 2.05 115.15 120.25 1wot h HIS 57 Ca 0.07 0.01 -0.12 0.00 -1.16 0.00 0.00 60.37 59.17 1wot h HIS 57 Cb 0.50 0.15 -0.01 0.00 1.06 0.00 0.00 27.41 29.11 1wot h HIS 57 CO 0.01 -0.21 -0.21 0.00 0.86 0.00 0.00 177.93 178.38 1wot h ALA 58 N 0.69 0.56 -0.54 2.45 0.00 -1.17 -2.45 119.26 118.80 1wot h ALA 58 Ca 0.04 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 1wot h ALA 58 Cb 0.29 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 1wot h ALA 58 CO -0.12 0.53 0.28 0.00 0.00 0.00 0.00 179.25 179.94 1wot h ARG 59 N 0.65 0.77 -0.86 0.00 3.08 -0.31 -1.92 114.38 115.78 1wot h ARG 59 Ca 0.09 -0.10 0.06 0.00 0.07 0.00 0.00 59.98 60.09 1wot h ARG 59 Cb 0.78 -0.14 -0.05 0.00 0.08 0.00 0.00 29.97 30.63 1wot h ARG 59 CO 0.06 0.61 0.56 1.25 -1.07 0.00 0.00 179.97 181.39 1wot h LEU 60 N 0.73 0.86 0.22 3.04 6.46 0.34 0.94 115.31 127.90 1wot h LEU 60 Ca 0.19 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.94 1wot h LEU 60 Cb 0.08 -0.18 0.00 0.00 -0.73 0.00 0.00 40.66 39.83 1wot h LEU 60 CO -0.03 0.56 -0.11 0.50 -0.62 0.00 0.00 178.44 178.74 1wot h LYS 61 N 0.98 -0.29 -0.94 1.25 1.63 -0.88 -0.17 116.57 118.15 1wot h LYS 61 Ca 0.37 0.02 0.05 0.00 -0.85 0.00 0.00 60.65 60.24 1wot h LYS 61 Cb 0.19 0.07 -0.06 0.00 -0.60 0.00 0.00 32.23 31.82 1wot h LYS 61 CO -0.13 -0.20 0.60 -0.07 -3.45 0.00 0.00 179.45 176.20 1wot h LEU 62 N -0.31 0.97 -1.41 5.20 3.38 -0.73 0.17 115.31 122.59 1wot h LEU 62 Ca -0.03 0.01 0.03 0.00 0.09 0.00 0.00 57.88 57.98 1wot h LEU 62 Cb 0.24 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.75 1wot h LEU 62 CO 0.05 0.64 0.43 0.00 0.09 0.00 0.00 178.44 179.64 1wot h ALA 63 N 1.42 1.64 -0.09 1.53 0.00 -0.26 -0.17 119.26 123.33 1wot h ALA 63 Ca 0.40 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.20 1wot h ALA 63 Cb 0.11 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1wot h ALA 63 CO -0.15 0.29 -0.24 -0.07 0.00 0.00 0.00 179.25 179.08 1wot h LEU 64 N 0.77 0.37 -2.17 0.00 3.38 0.94 -2.59 115.31 116.01 1wot h LEU 64 Ca 0.26 -0.59 0.06 0.00 0.09 0.00 0.00 57.88 57.69 1wot h LEU 64 Cb 0.06 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1wot h LEU 64 CO -0.07 0.90 0.19 -0.33 0.09 0.00 0.00 178.44 179.22 1wot h GLU 65 N -0.13 0.00 0.04 1.13 5.08 0.04 1.77 114.58 122.51 1wot h GLU 65 Ca -0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1wot h GLU 65 Cb 0.85 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.11 1wot h GLU 65 CO 0.05 0.00 -0.02 0.78 -1.00 0.00 0.00 179.01 178.82 1wot h GLY 66 N 0.00 -0.05 0.93 -3.84 0.00 -0.88 0.80 103.07 100.03 1wot h GLY 66 Ca 0.10 0.02 -0.15 0.00 0.00 0.00 0.00 47.33 47.29 1wot h GLY 66 CO -0.00 -0.02 -0.52 1.41 0.00 0.00 0.00 176.54 177.41 1wot h LEU 67 N -0.76 0.68 -0.01 3.11 3.38 -0.95 -2.90 115.31 117.86 1wot h LEU 67 Ca -0.01 -0.62 0.00 0.00 0.09 0.00 0.00 57.88 57.34 1wot h LEU 67 Cb 0.66 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1wot h LEU 67 CO 0.01 1.19 0.00 0.18 0.09 0.00 0.00 178.44 179.91 1wot n LEU 68 N -4.19 0.15 -1.64 1.67 4.32 0.60 -4.86 117.00 113.04 1wot n LEU 68 Ca -0.08 0.51 -0.04 0.00 -0.02 0.00 0.00 56.01 56.39 1wot n LEU 68 Cb 0.61 -0.47 -0.01 0.00 -1.62 0.00 0.00 43.42 41.93 1wot n LEU 68 CO 0.47 -0.05 -0.04 0.61 -1.22 0.00 0.00 177.39 177.16 1wot n GLY 69 N 1.38 0.02 3.37 -0.72 0.00 0.28 -4.63 105.19 104.88 1wot n GLY 69 Ca 0.07 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.65 0.04 0.11 1.61 -7.23 -1.02 -1.19 120.40 111.06 1wot s VAL 70 Ca 0.00 -0.31 -0.34 0.00 -1.81 0.00 0.00 61.98 59.52 1wot s VAL 70 Cb 0.00 -0.97 -0.18 0.00 0.56 0.00 0.00 36.38 35.79 1wot s VAL 70 CO 0.00 -0.17 0.81 0.54 -0.31 0.00 0.00 175.10 175.97 1wot n ARG 71 N 0.42 0.09 -4.32 4.82 1.74 -1.26 -4.28 116.66 113.88 1wot n ARG 71 Ca -0.18 0.03 -0.18 0.00 -0.77 0.00 0.00 57.85 56.75 1wot n ARG 71 Cb 0.60 -1.29 -0.15 0.00 -1.02 0.00 0.00 32.46 30.61 1wot n ARG 71 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1wot s VAL 72 N -0.51 0.64 -0.25 1.55 1.01 -1.26 -4.41 120.40 117.17 1wot s VAL 72 Ca 0.76 -0.34 0.03 0.00 0.00 0.00 0.00 61.98 62.43 1wot s VAL 72 Cb -1.07 -0.54 0.06 0.00 0.00 0.00 0.00 36.38 34.83 1wot s VAL 72 CO 0.56 0.18 -0.11 -1.81 0.00 0.00 0.00 175.10 173.93 1wot s ASP 73 N -0.17 4.27 0.03 3.32 1.11 -0.16 -4.95 116.67 120.12 1wot s ASP 73 Ca 0.03 -1.32 -0.07 0.00 0.18 0.00 0.00 52.55 51.37 1wot s ASP 73 Cb -0.03 -1.48 -0.05 0.00 1.07 0.00 0.00 42.92 42.42 1wot s ASP 73 CO -0.00 -0.19 0.30 -0.63 1.18 0.00 0.00 175.17 175.84 1wot s ILE 74 N 1.16 5.24 0.06 0.77 1.01 -1.26 -1.41 121.20 126.77 1wot s ILE 74 Ca -0.08 0.24 0.09 0.00 0.00 0.00 0.00 60.65 60.91 1wot s ILE 74 Cb -0.19 -3.59 -0.03 0.00 0.01 0.00 0.00 42.46 38.66 1wot s ILE 74 CO -0.06 0.34 -0.26 -0.69 0.00 0.00 0.00 174.94 174.28 1wot s VAL 75 N -1.33 2.13 -0.20 2.92 1.01 0.39 -4.88 120.40 120.44 1wot s VAL 75 Ca 0.29 -1.44 -0.03 0.00 0.00 0.00 0.00 61.98 60.80 1wot s VAL 75 Cb -0.13 -1.83 -0.01 0.00 0.00 0.00 0.00 36.38 34.41 1wot s VAL 75 CO 0.17 0.31 -0.06 -0.94 0.00 0.00 0.00 175.10 174.57 1wot s SER 76 N -1.38 4.24 0.33 3.32 1.04 -1.25 -0.72 113.70 119.28 1wot s SER 76 Ca 0.12 -0.38 0.09 0.00 0.48 0.00 0.00 55.95 56.26 1wot s SER 76 Cb -0.10 -1.71 0.96 0.00 0.10 0.00 0.00 66.02 65.27 1wot s SER 76 CO 0.03 0.02 1.61 -0.33 0.98 0.00 0.00 173.24 175.54 1wot h GLU 77 N 7.82 0.10 -0.97 4.02 5.08 -1.84 1.69 114.58 130.48 1wot h GLU 77 Ca -0.39 -0.01 0.12 0.00 -1.00 0.00 0.00 59.36 58.09 1wot h GLU 77 Cb 1.17 -0.02 -0.08 0.00 0.50 0.00 0.00 28.75 30.32 1wot h GLU 77 CO 0.60 0.07 0.61 0.00 -1.00 0.00 0.00 179.01 179.29 1wot h ARG 78 N 0.10 0.89 -0.14 2.33 3.08 -1.94 -0.94 114.38 117.76 1wot h ARG 78 Ca 0.68 -0.05 -0.22 0.00 0.07 0.00 0.00 59.98 60.46 1wot h ARG 78 Cb 1.55 -0.20 0.01 0.00 0.08 0.00 0.00 29.97 31.41 1wot h ARG 78 CO -0.77 0.59 -0.77 0.78 -1.07 0.00 0.00 179.97 178.73 1wot h GLY 79 N 0.91 0.79 -3.22 0.04 0.00 0.20 -3.45 103.07 98.35 1wot h GLY 79 Ca 0.48 -1.12 -0.56 0.00 0.00 0.00 0.00 47.33 46.13 1wot h GLY 79 CO -0.24 1.00 0.52 1.04 0.00 0.00 0.00 176.54 178.86 1wot n LEU 80 N -3.92 4.71 -4.78 3.11 4.77 -0.24 -4.97 117.00 115.67 1wot n LEU 80 Ca -0.07 1.03 -0.30 0.00 -0.03 0.00 0.00 56.01 56.65 1wot n LEU 80 Cb 0.74 -1.53 0.11 0.00 -2.33 0.00 0.00 43.42 40.41 1wot n LEU 80 CO 0.52 -0.68 0.70 0.00 -1.33 0.00 0.00 177.39 176.60 1wot s ALA 81 N -1.26 1.99 0.02 -1.18 0.00 -1.26 -4.84 121.76 115.23 1wot s ALA 81 Ca 0.66 -0.27 -0.19 0.00 0.00 0.00 0.00 51.96 52.17 1wot s ALA 81 Cb -0.46 -3.10 -0.22 0.00 0.00 0.00 0.00 23.12 19.35 1wot s ALA 81 CO 0.53 -1.99 1.15 -1.00 0.00 0.00 0.00 175.76 174.46 1wot h PRO 82 N -1.28 0.48 0.00 0.00 0.13 -1.94 0.26 132.00 129.65 1wot h PRO 82 Ca -0.48 -0.47 -0.10 0.00 -0.87 0.00 0.00 66.00 64.08 1wot h PRO 82 Cb 1.29 0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.52 1wot h PRO 82 CO 0.59 1.11 -0.46 0.07 -0.23 0.00 0.00 178.00 179.08 1wot h ARG 83 N 0.02 0.00 0.09 0.86 0.11 -2.02 -3.16 114.38 110.29 1wot h ARG 83 Ca -0.07 0.00 -0.28 0.00 0.10 0.00 0.00 59.98 59.73 1wot h ARG 83 Cb 1.29 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.36 1wot h ARG 83 CO 0.12 0.46 -1.39 1.25 0.10 0.00 0.00 179.97 180.52 1wot h LEU 84 N 0.00 0.31 -0.32 0.08 5.85 -1.94 -3.31 115.31 115.97 1wot h LEU 84 Ca -0.00 -0.39 0.07 0.00 0.84 0.00 0.00 57.88 58.39 1wot h LEU 84 Cb 1.22 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 42.09 1wot h LEU 84 CO 0.06 1.32 -0.10 -0.09 -0.34 0.00 0.00 178.44 179.29 1wot h ARG 85 N 0.05 -0.02 -0.90 1.25 2.43 -0.45 0.87 114.38 117.62 1wot h ARG 85 Ca -0.18 0.00 0.11 0.00 -0.81 0.00 0.00 59.98 59.10 1wot h ARG 85 Cb 1.97 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 31.44 1wot h ARG 85 CO 0.16 -0.01 0.53 0.93 -1.51 0.00 0.00 179.97 180.07 1wot h GLU 86 N -0.02 0.83 -0.16 0.20 4.39 -1.67 0.29 114.58 118.44 1wot h GLU 86 Ca 0.16 -0.05 -0.18 0.00 0.34 0.00 0.00 59.36 59.63 1wot h GLU 86 Cb 0.26 -0.19 -0.00 0.00 -0.10 0.00 0.00 28.75 28.72 1wot h GLU 86 CO -0.34 0.55 -0.63 0.37 -1.16 0.00 0.00 179.01 177.79 1wot h GLN 87 N 0.86 0.58 -0.55 2.33 4.15 -1.19 -2.87 115.11 118.42 1wot h GLN 87 Ca 0.45 -0.41 -0.02 0.00 0.77 0.00 0.00 58.65 59.44 1wot h GLN 87 Cb 0.45 0.06 -0.02 0.00 0.21 0.00 0.00 27.48 28.18 1wot h GLN 87 CO -0.27 1.03 0.26 0.28 -1.93 0.00 0.00 178.83 178.19 1wot h VAL 88 N 0.42 1.21 -0.66 2.39 2.07 0.24 -2.37 116.25 119.55 1wot h VAL 88 Ca -0.01 -0.59 0.06 0.00 0.82 0.00 0.00 66.70 66.98 1wot h VAL 88 Cb 1.20 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 31.50 1wot h VAL 88 CO 0.12 0.23 0.36 -0.07 0.02 0.00 0.00 177.57 178.23 1wot h LEU 89 N 0.74 0.51 -2.02 2.57 3.38 -0.44 1.76 115.31 121.81 1wot h LEU 89 Ca 0.19 0.04 0.07 0.00 0.09 0.00 0.00 57.88 58.27 1wot h LEU 89 Cb 0.13 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1wot h LEU 89 CO -0.02 0.33 0.38 0.03 0.09 0.00 0.00 178.44 179.24 1wot h ARG 90 N 0.65 0.00 0.00 1.13 3.08 -1.20 -1.29 114.38 116.75 1wot h ARG 90 Ca 0.30 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 60.02 1wot h ARG 90 Cb 0.21 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.20 1wot h ARG 90 CO -0.20 0.00 -2.24 0.39 -1.07 0.00 0.00 179.97 176.85 1wot n GLU 91 N -3.47 0.67 -1.67 0.04 -0.58 0.75 -4.95 120.64 111.42 1wot n GLU 91 Ca 0.04 0.10 -0.50 0.00 -0.42 0.00 0.00 57.16 56.38 1wot n GLU 91 Cb 0.51 -1.44 -0.05 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 -3.05 0.58 -3.61 0.62 0.00 0.57 -4.49 120.51 111.12 1wot n ALA 92 Ca -0.37 0.37 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 1wot n ALA 92 Cb 0.94 -2.36 -0.17 0.00 0.00 0.00 0.00 19.45 17.87 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 2.77 1.85 -0.33 0.00 -5.25 0.39 -4.85 121.20 115.78 1wot s ILE 93 Ca 0.89 -0.86 -0.29 0.00 -0.99 0.00 0.00 60.65 59.41 1wot s ILE 93 Cb -0.79 -1.64 0.00 0.00 2.95 0.00 0.00 42.46 42.98 1wot s ILE 93 CO 0.50 0.51 1.36 -2.16 -1.79 0.00 0.00 174.94 173.37 1wot s PRO 94 N 0.82 3.80 0.00 0.37 0.04 -1.26 -1.91 135.00 136.85 1wot s PRO 94 Ca -0.08 1.19 0.17 0.00 0.04 0.00 0.00 61.00 62.32 1wot s PRO 94 Cb -0.16 -3.94 1.04 0.00 0.04 0.00 0.00 34.50 31.49 1wot s PRO 94 CO -0.00 -1.28 1.44 -0.11 0.04 0.00 0.00 177.00 177.09