#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 6.06 -0.30 1.61 0.01 -1.26 -4.91 113.70 114.91 1wot s SER -1 Ca 0.00 0.81 -0.02 0.00 1.31 0.00 0.00 55.95 58.06 1wot s SER -1 Cb 0.00 -2.54 0.19 0.00 0.21 0.00 0.00 66.02 63.88 1wot s SER -1 CO 0.00 -1.66 0.61 -1.00 0.41 0.00 0.00 173.24 171.60 1wot s HIS 0 N 6.34 -1.59 -0.38 2.43 3.76 -1.26 -5.10 115.29 119.49 1wot s HIS 0 Ca 0.66 1.74 0.02 0.00 -0.15 0.00 0.00 55.06 57.32 1wot s HIS 0 Cb -0.15 0.58 0.15 0.00 1.11 0.00 0.00 32.58 34.26 1wot s HIS 0 CO 0.30 -0.86 0.30 1.41 -0.85 0.00 0.00 174.74 175.04 1wot s MET 1 N 2.86 0.67 0.33 1.40 -2.45 -1.26 -5.00 119.30 115.85 1wot s MET 1 Ca 0.20 -1.38 0.07 0.00 -1.25 0.00 0.00 55.69 53.33 1wot s MET 1 Cb -0.15 -1.13 -0.06 0.00 1.25 0.00 0.00 34.83 34.74 1wot s MET 1 CO -0.21 -1.25 -0.05 -0.51 1.05 0.00 0.00 175.02 174.05 1wot s ASP 2 N 0.92 3.24 0.07 1.11 1.11 -1.26 -5.01 116.67 116.84 1wot s ASP 2 Ca 0.22 -1.24 -0.21 0.00 0.18 0.00 0.00 52.55 51.49 1wot s ASP 2 Cb -0.14 -0.26 -0.11 0.00 1.07 0.00 0.00 42.92 43.48 1wot s ASP 2 CO -0.05 -0.34 1.54 -0.07 1.18 0.00 0.00 175.17 177.43 1wot h LEU 3 N 2.09 0.25 -0.60 1.23 4.07 -1.99 0.49 115.31 120.85 1wot h LEU 3 Ca -0.41 -0.26 0.03 0.00 0.08 0.00 0.00 57.88 57.32 1wot h LEU 3 Cb 1.24 -0.07 -0.04 0.00 1.08 0.00 0.00 40.66 42.88 1wot h LEU 3 CO 0.71 0.44 0.37 -0.33 -1.08 0.00 0.00 178.44 178.55 1wot h GLU 4 N 0.05 0.71 -0.11 1.13 5.08 -2.01 -1.51 114.58 117.92 1wot h GLU 4 Ca 0.05 -0.04 -0.12 0.00 -1.00 0.00 0.00 59.36 58.25 1wot h GLU 4 Cb 0.30 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1wot h GLU 4 CO 0.00 0.47 -0.47 1.15 -1.00 0.00 0.00 179.01 179.16 1wot h THR 5 N 0.73 1.33 -0.79 1.13 2.02 -1.93 -2.91 112.91 112.49 1wot h THR 5 Ca 0.24 -1.66 0.04 0.00 0.77 0.00 0.00 66.41 65.80 1wot h THR 5 Cb 0.02 1.76 -0.05 0.00 -1.74 0.00 0.00 68.15 68.14 1wot h THR 5 CO -0.10 0.50 0.50 -0.07 0.37 0.00 0.00 175.52 176.72 1wot h LEU 6 N 0.22 0.81 -2.07 2.58 4.07 0.96 0.50 115.31 122.38 1wot h LEU 6 Ca 0.01 0.00 0.08 0.00 0.08 0.00 0.00 57.88 58.05 1wot h LEU 6 Cb 0.91 -0.17 -0.01 0.00 1.08 0.00 0.00 40.66 42.47 1wot h LEU 6 CO 0.07 0.55 0.21 0.03 -1.08 0.00 0.00 178.44 178.22 1wot h ARG 7 N 0.96 0.00 0.59 1.13 2.47 -1.14 1.35 114.38 119.74 1wot h ARG 7 Ca 0.32 0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 59.02 1wot h ARG 7 Cb 0.05 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.37 1wot h ARG 7 CO -0.13 0.00 -0.31 0.00 0.56 0.00 0.00 179.97 180.10 1wot h ALA 8 N 1.83 -0.83 0.03 0.04 0.00 -0.93 -0.68 119.26 118.72 1wot h ALA 8 Ca 0.12 -0.17 -0.21 0.00 0.00 0.00 0.00 54.91 54.65 1wot h ALA 8 Cb 0.53 0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1wot h ALA 8 CO -0.00 -0.97 -0.98 0.07 0.00 0.00 0.00 179.25 177.37 1wot h ARG 9 N -0.82 0.11 -0.62 0.00 -0.00 -1.29 -3.13 114.38 108.62 1wot h ARG 9 Ca -0.08 -0.15 0.09 0.00 -0.00 0.00 0.00 59.98 59.85 1wot h ARG 9 Cb 0.64 0.05 -0.04 0.00 -0.00 0.00 0.00 29.97 30.63 1wot h ARG 9 CO 0.11 1.00 0.41 0.00 -0.00 0.00 0.00 179.97 181.49 1wot h ARG 10 N 0.04 0.45 -0.01 0.08 -0.00 0.19 5.10 114.38 120.23 1wot h ARG 10 Ca -0.04 -0.03 -0.04 0.00 -0.50 0.00 0.00 59.98 59.37 1wot h ARG 10 Cb 1.68 -0.10 0.00 0.00 0.00 0.00 0.00 29.97 31.55 1wot h ARG 10 CO 0.14 0.30 -0.16 0.93 0.00 0.00 0.00 179.97 181.18 1wot h GLU 11 N 0.47 0.13 -0.06 0.04 5.08 -1.11 -1.40 114.58 117.72 1wot h GLU 11 Ca 0.28 -0.13 -0.11 0.00 -1.00 0.00 0.00 59.36 58.40 1wot h GLU 11 Cb 0.49 0.03 0.01 0.00 0.50 0.00 0.00 28.75 29.78 1wot h GLU 11 CO -0.08 0.84 -0.40 0.00 -1.00 0.00 0.00 179.01 178.37 1wot h ALA 12 N 0.29 0.13 -0.59 3.43 0.00 -1.31 -2.58 119.26 118.64 1wot h ALA 12 Ca -0.02 -0.48 0.07 0.00 0.00 0.00 0.00 54.91 54.48 1wot h ALA 12 Cb 0.89 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.62 1wot h ALA 12 CO 0.03 0.26 0.27 0.28 0.00 0.00 0.00 179.25 180.09 1wot h VAL 13 N -0.10 0.88 -0.65 0.00 2.07 1.01 0.35 116.25 119.81 1wot h VAL 13 Ca -0.03 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.35 1wot h VAL 13 Cb 1.07 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 31.12 1wot h VAL 13 CO 0.08 0.09 0.40 -0.07 0.02 0.00 0.00 177.57 178.09 1wot h LEU 14 N 0.51 0.63 -0.99 2.57 3.38 -1.26 1.91 115.31 122.07 1wot h LEU 14 Ca 0.28 0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.19 1wot h LEU 14 Cb 0.25 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 1wot h LEU 14 CO -0.23 0.43 0.05 -1.28 0.09 0.00 0.00 178.44 177.51 1wot h SER 15 N 0.77 0.74 0.54 -0.43 0.87 -0.72 -2.34 113.55 112.97 1wot h SER 15 Ca 0.27 -0.16 -0.22 0.00 -1.23 0.00 0.00 61.79 60.45 1wot h SER 15 Cb 0.06 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 61.82 1wot h SER 15 CO -0.12 0.78 -0.97 0.25 -0.53 0.00 0.00 176.83 176.23 1wot h LEU 16 N 0.74 0.36 -0.88 2.23 6.46 0.93 -3.15 115.31 122.00 1wot h LEU 16 Ca 0.15 -0.31 0.11 0.00 -0.12 0.00 0.00 57.88 57.71 1wot h LEU 16 Cb 0.38 -0.11 -0.08 0.00 -0.73 0.00 0.00 40.66 40.12 1wot h LEU 16 CO 0.01 1.14 0.51 0.00 -0.62 0.00 0.00 178.44 179.48 1wot h ALA 18 N 1.50 1.90 0.00 0.00 0.00 -1.31 0.35 119.26 121.70 1wot h ALA 18 Ca 0.44 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.33 1wot h ALA 18 Cb 0.45 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1wot h ALA 18 CO -0.27 0.07 -0.00 0.00 0.00 0.00 0.00 179.25 179.05 1wot h ARG 19 N 0.28 0.00 -0.00 0.00 -0.00 -0.02 -2.27 114.38 112.37 1wot h ARG 19 Ca 0.10 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.58 1wot h ARG 19 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.04 1wot h ARG 19 CO -0.02 0.00 -0.61 0.72 0.00 0.00 0.00 179.97 180.06 1wot n HIS 20 N -3.09 0.00 0.00 3.04 8.25 0.94 -4.93 115.22 119.43 1wot n HIS 20 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 1wot n HIS 20 Cb 0.37 -0.14 0.00 0.00 1.12 0.00 0.00 29.99 31.33 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 1.47 2.59 3.55 -1.41 0.00 -0.41 -4.79 105.19 106.20 1wot n GLY 21 Ca 0.06 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.74 1.42 -0.10 4.61 0.00 0.41 -1.46 120.51 124.66 1wot n ALA 22 Ca 0.00 -0.11 -0.19 0.00 0.00 0.00 0.00 53.44 53.14 1wot n ALA 22 Cb 0.00 -2.73 -0.06 0.00 0.00 0.00 0.00 19.45 16.66 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 7.19 1.33 -1.45 0.00 0.24 0.53 -2.89 118.33 123.27 1wot n VAL 23 Ca 0.33 -0.15 -0.40 0.00 -2.04 0.00 0.00 64.34 62.08 1wot n VAL 23 Cb 0.35 -1.95 -0.05 0.00 -1.47 0.00 0.00 33.84 30.72 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 -4.12 1.71 -2.23 7.34 5.12 -1.26 -4.83 116.66 118.39 1wot n ARG 24 Ca -0.34 -2.10 -0.39 0.00 -1.93 0.00 0.00 57.85 53.09 1wot n ARG 24 Cb 0.69 -3.15 -0.03 0.00 -1.16 0.00 0.00 32.46 28.81 1wot n ARG 24 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 1wot s VAL 25 N 6.08 3.50 0.06 1.55 -7.23 -1.26 -3.80 120.40 119.30 1wot s VAL 25 Ca 0.59 0.24 -0.18 0.00 -1.81 0.00 0.00 61.98 60.82 1wot s VAL 25 Cb 0.11 -4.32 0.04 0.00 0.56 0.00 0.00 36.38 32.77 1wot s VAL 25 CO 0.10 -1.27 0.42 -0.13 -0.31 0.00 0.00 175.10 173.91 1wot s ARG 26 N 6.54 0.96 -0.21 4.82 0.52 -1.22 -4.53 118.95 125.84 1wot s ARG 26 Ca 0.55 -0.43 -0.05 0.00 -0.52 0.00 0.00 55.73 55.28 1wot s ARG 26 Cb -0.11 0.43 -0.02 0.00 0.52 0.00 0.00 34.95 35.77 1wot s ARG 26 CO 0.17 -0.34 0.01 0.08 0.02 0.00 0.00 175.30 175.24 1wot s VAL 27 N -2.78 3.98 -0.05 3.52 1.01 0.29 -2.79 120.40 123.59 1wot s VAL 27 Ca -0.03 -0.30 0.05 0.00 0.00 0.00 0.00 61.98 61.69 1wot s VAL 27 Cb -0.00 -2.81 -0.00 0.00 0.00 0.00 0.00 36.38 33.56 1wot s VAL 27 CO -0.05 0.42 -0.18 0.72 0.00 0.00 0.00 175.10 176.01 1wot s PHE 28 N 1.11 1.82 -0.22 5.22 -0.71 -1.23 0.10 117.98 124.08 1wot s PHE 28 Ca 0.03 -0.53 0.00 0.00 -1.04 0.00 0.00 56.93 55.38 1wot s PHE 28 Cb -0.14 -1.22 0.00 0.00 -1.21 0.00 0.00 43.02 40.44 1wot s PHE 28 CO 0.02 -0.18 0.00 0.41 -1.34 0.00 0.00 175.22 174.13 1wot n GLY 29 N 3.13 0.48 0.13 1.99 0.00 -1.26 -4.43 105.19 105.23 1wot n GLY 29 Ca -0.18 -2.20 -0.02 0.00 0.00 0.00 0.00 46.02 43.61 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 0.03 -0.22 1.61 4.64 -1.94 -3.14 113.55 114.53 1wot h SER 30 Ca 0.00 -0.02 0.03 0.00 -0.47 0.00 0.00 61.79 61.33 1wot h SER 30 Cb 0.00 -0.01 -0.03 0.00 -0.31 0.00 0.00 62.40 62.05 1wot h SER 30 CO 0.00 0.68 0.02 0.58 -0.87 0.00 0.00 176.83 177.24 1wot h VAL 31 N 0.02 0.87 -0.47 0.95 2.07 -1.60 0.79 116.25 118.87 1wot h VAL 31 Ca -0.01 -0.03 0.07 0.00 0.82 0.00 0.00 66.70 67.55 1wot h VAL 31 Cb 1.18 0.77 -0.03 0.00 -1.52 0.00 0.00 31.29 31.69 1wot h VAL 31 CO 0.09 0.02 0.32 0.00 0.02 0.00 0.00 177.57 178.01 1wot h ALA 32 N 1.17 1.99 0.00 1.67 0.00 -1.79 0.63 119.26 122.94 1wot h ALA 32 Ca 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1wot h ALA 32 Cb 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1wot h ALA 32 CO -0.16 -0.08 0.00 0.54 0.00 0.00 0.00 179.25 179.55 1wot n ARG 33 N -4.47 0.02 -0.79 0.00 5.12 -0.02 -4.88 116.66 111.63 1wot n ARG 33 Ca 0.07 0.03 0.00 0.00 -1.93 0.00 0.00 57.85 56.02 1wot n ARG 33 Cb 0.29 -1.52 0.00 0.00 -1.16 0.00 0.00 32.46 30.07 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 1.39 1.33 3.07 -0.13 0.00 0.22 -5.08 105.19 106.00 1wot n GLY 34 Ca 0.07 -0.33 -0.29 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.13 2.31 0.00 1.61 0.41 0.25 -4.95 118.70 116.20 1wot s GLU 35 Ca 0.00 -0.60 0.00 0.00 -0.41 0.00 0.00 54.97 53.96 1wot s GLU 35 Cb 0.00 -1.93 0.00 0.00 -1.78 0.00 0.00 34.13 30.42 1wot s GLU 35 CO 0.00 -0.04 0.00 0.00 -0.49 0.00 0.00 175.26 174.73 1wot n ALA 36 N 4.13 0.00 -0.72 5.21 0.00 -1.26 -1.69 120.51 126.18 1wot n ALA 36 Ca -0.19 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.15 1wot n ALA 36 Cb 0.51 0.00 0.15 0.00 0.00 0.00 0.00 19.45 20.11 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 -3.15 -0.00 0.00 0.00 -1.26 -4.80 116.66 107.45 1wot n ARG 37 Ca 0.00 -0.81 0.13 0.00 -0.00 0.00 0.00 57.85 57.18 1wot n ARG 37 Cb 0.00 -0.96 0.76 0.00 -0.00 0.00 0.00 32.46 32.26 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 -3.80 1.06 0.00 2.89 1.02 -1.26 -2.58 120.64 117.97 1wot n GLU 38 Ca 0.07 -0.09 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 1wot n GLU 38 Cb 0.31 -1.42 0.00 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 -0.81 0.86 -4.92 1.62 2.03 -1.26 -5.04 116.55 109.03 1wot n ASP 39 Ca 0.20 -0.93 -0.23 0.00 0.52 0.00 0.00 54.79 54.35 1wot n ASP 39 Cb 0.11 0.20 0.06 0.00 -0.72 0.00 0.00 41.12 40.77 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 -0.26 5.01 0.47 1.67 0.15 -1.07 -5.11 113.70 114.56 1wot s SER 40 Ca 0.01 0.11 0.08 0.00 0.70 0.00 0.00 55.95 56.85 1wot s SER 40 Cb 0.01 -0.86 0.02 0.00 -1.71 0.00 0.00 66.02 63.48 1wot s SER 40 CO 0.01 -1.38 0.52 1.51 1.20 0.00 0.00 173.24 175.10 1wot s ASP 41 N -4.49 5.14 -0.25 5.45 1.47 -1.26 -4.84 116.67 117.90 1wot s ASP 41 Ca 0.59 -0.77 -0.02 0.00 1.18 0.00 0.00 52.55 53.54 1wot s ASP 41 Cb -0.10 -0.25 0.02 0.00 -0.34 0.00 0.00 42.92 42.26 1wot s ASP 41 CO 0.41 -0.90 -0.06 -0.22 0.68 0.00 0.00 175.17 175.08 1wot s LEU 42 N -4.32 3.16 -0.31 2.11 1.98 -1.26 -4.90 118.68 115.13 1wot s LEU 42 Ca 0.51 -0.85 -0.14 0.00 -2.89 0.00 0.00 54.13 50.76 1wot s LEU 42 Cb -0.05 -1.66 -0.03 0.00 0.66 0.00 0.00 46.19 45.11 1wot s LEU 42 CO 0.30 -0.12 0.29 -1.81 -1.89 0.00 0.00 176.35 173.13 1wot s ASP 43 N 1.33 6.13 -0.08 3.68 1.11 -1.26 -2.03 116.67 125.54 1wot s ASP 43 Ca 0.00 -0.13 0.01 0.00 0.18 0.00 0.00 52.55 52.61 1wot s ASP 43 Cb -0.16 -2.17 0.02 0.00 1.07 0.00 0.00 42.92 41.68 1wot s ASP 43 CO -0.05 -0.22 -0.10 -0.22 1.18 0.00 0.00 175.17 175.77 1wot s LEU 44 N 1.90 1.43 -0.38 1.23 2.96 -1.14 -3.52 118.68 121.15 1wot s LEU 44 Ca 0.10 -0.29 -0.14 0.00 -0.22 0.00 0.00 54.13 53.58 1wot s LEU 44 Cb -0.16 -0.80 0.01 0.00 0.50 0.00 0.00 46.19 45.73 1wot s LEU 44 CO 0.11 -0.04 0.27 -0.22 -1.32 0.00 0.00 176.35 175.15 1wot s LEU 45 N 1.12 4.88 0.16 -0.68 1.98 -1.12 0.63 118.68 125.66 1wot s LEU 45 Ca -0.06 -0.75 0.06 0.00 -2.89 0.00 0.00 54.13 50.48 1wot s LEU 45 Cb -0.14 -2.14 -0.04 0.00 0.66 0.00 0.00 46.19 44.52 1wot s LEU 45 CO -0.02 -0.37 -0.12 0.68 -1.89 0.00 0.00 176.35 174.63 1wot s VAL 46 N 1.68 1.34 -0.15 1.68 -7.23 0.50 -3.38 120.40 114.85 1wot s VAL 46 Ca 0.05 -2.07 0.01 0.00 -1.81 0.00 0.00 61.98 58.16 1wot s VAL 46 Cb -0.18 -1.87 0.00 0.00 0.56 0.00 0.00 36.38 34.89 1wot s VAL 46 CO 0.10 -0.68 -0.18 0.00 -0.31 0.00 0.00 175.10 174.03 1wot s ALA 47 N -3.12 2.38 -0.30 1.32 0.00 -1.26 -1.11 121.76 119.67 1wot s ALA 47 Ca 0.18 -1.06 -0.18 0.00 0.00 0.00 0.00 51.96 50.89 1wot s ALA 47 Cb 0.01 -1.11 -0.02 0.00 0.00 0.00 0.00 23.12 22.00 1wot s ALA 47 CO 0.03 -0.02 0.54 -0.06 0.00 0.00 0.00 175.76 176.25 1wot s PHE 48 N 0.79 3.22 1.04 0.00 0.40 -1.24 0.20 117.98 122.40 1wot s PHE 48 Ca -0.07 0.48 -0.24 0.00 -0.60 0.00 0.00 56.93 56.50 1wot s PHE 48 Cb -0.15 -2.85 -0.08 0.00 0.51 0.00 0.00 43.02 40.45 1wot s PHE 48 CO -0.01 -0.41 -0.94 0.39 0.70 0.00 0.00 175.22 174.96 1wot n GLU 49 N 5.69 -0.66 -2.56 0.44 -0.58 -0.54 -4.79 120.64 117.65 1wot n GLU 49 Ca -0.04 -0.19 -0.43 0.00 -0.42 0.00 0.00 57.16 56.09 1wot n GLU 49 Cb 0.49 -1.27 -0.02 0.00 -0.57 0.00 0.00 31.44 30.07 1wot n GLU 49 CO 0.00 0.00 0.00 -2.00 -0.48 0.00 0.00 177.13 174.65 1wot s GLU 50 N -2.57 3.77 0.00 3.49 -6.30 -1.26 -3.04 118.70 112.79 1wot s GLU 50 Ca 0.43 0.74 0.00 0.00 -2.50 0.00 0.00 54.97 53.64 1wot s GLU 50 Cb 0.02 -3.90 0.00 0.00 0.00 0.00 0.00 34.13 30.25 1wot s GLU 50 CO 0.65 -1.32 0.00 0.41 0.02 0.00 0.00 175.26 175.02 1wot n GLY 51 N 4.70 1.01 3.74 -1.50 0.00 -1.26 -5.12 105.19 106.76 1wot n GLY 51 Ca 0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.74 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 0.00 4.66 0.32 1.61 1.81 -1.17 -5.05 118.95 121.14 1wot s ARG 52 Ca 0.00 1.65 0.07 0.00 -1.72 0.00 0.00 55.73 55.73 1wot s ARG 52 Cb 0.00 -3.28 -0.03 0.00 -0.45 0.00 0.00 34.95 31.19 1wot s ARG 52 CO 0.00 0.20 0.29 0.95 -0.68 0.00 0.00 175.30 176.05 1wot s THR 53 N -0.50 3.69 0.56 0.02 -4.23 -1.26 -4.99 115.64 108.93 1wot s THR 53 Ca 0.47 -1.35 0.24 0.00 -1.18 0.00 0.00 61.69 59.87 1wot s THR 53 Cb -0.28 -3.23 0.34 0.00 1.34 0.00 0.00 72.50 70.67 1wot s THR 53 CO 0.34 -0.20 2.11 0.25 -0.54 0.00 0.00 174.62 176.59 1wot h LEU 54 N 1.26 0.00 -0.77 4.79 7.12 -1.99 0.17 115.31 125.89 1wot h LEU 54 Ca -0.45 0.00 0.07 0.00 0.13 0.00 0.00 57.88 57.62 1wot h LEU 54 Cb 1.25 0.00 -0.06 0.00 -0.53 0.00 0.00 40.66 41.32 1wot h LEU 54 CO 0.58 0.00 0.45 0.25 -0.13 0.00 0.00 178.44 179.59 1wot h LEU 55 N 0.00 0.68 -0.55 2.25 7.12 -1.99 0.21 115.31 123.03 1wot h LEU 55 Ca 0.09 0.03 -0.15 0.00 0.13 0.00 0.00 57.88 57.97 1wot h LEU 55 Cb 0.40 -0.11 -0.01 0.00 -0.53 0.00 0.00 40.66 40.41 1wot h LEU 55 CO -0.00 0.43 -0.46 0.44 -0.13 0.00 0.00 178.44 178.72 1wot h ASP 56 N 0.81 0.69 0.06 1.25 5.19 -1.34 -0.92 116.42 122.16 1wot h ASP 56 Ca 0.35 -0.33 0.00 0.00 -0.62 0.00 0.00 57.03 56.43 1wot h ASP 56 Cb 0.21 -0.19 -0.01 0.00 0.18 0.00 0.00 39.33 39.52 1wot h ASP 56 CO -0.19 1.04 -0.06 0.45 -3.12 0.00 0.00 179.24 177.37 1wot h HIS 57 N 0.51 -0.14 -0.73 4.55 3.86 -0.71 1.42 115.15 123.90 1wot h HIS 57 Ca 0.03 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.21 1wot h HIS 57 Cb 1.00 0.06 -0.03 0.00 1.06 0.00 0.00 27.41 29.49 1wot h HIS 57 CO 0.05 -0.09 0.33 0.00 0.86 0.00 0.00 177.93 179.07 1wot h ALA 58 N 0.81 0.94 -0.53 2.45 0.00 -0.60 -0.43 119.26 121.91 1wot h ALA 58 Ca 0.00 -0.16 -0.09 0.00 0.00 0.00 0.00 54.91 54.66 1wot h ALA 58 Cb 0.13 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1wot h ALA 58 CO -0.02 0.52 -0.05 0.00 0.00 0.00 0.00 179.25 179.71 1wot h ARG 59 N 1.02 0.93 0.13 0.00 2.47 -0.64 -0.35 114.38 117.95 1wot h ARG 59 Ca 0.25 -0.30 -0.01 0.00 -1.26 0.00 0.00 59.98 58.66 1wot h ARG 59 Cb 0.15 -0.08 0.00 0.00 -1.65 0.00 0.00 29.97 28.39 1wot h ARG 59 CO -0.03 0.95 -0.06 1.25 0.56 0.00 0.00 179.97 182.64 1wot h LEU 60 N 0.85 -0.15 -0.30 3.04 5.85 0.25 0.74 115.31 125.58 1wot h LEU 60 Ca 0.15 -0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.83 1wot h LEU 60 Cb 0.57 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.60 1wot h LEU 60 CO 0.03 -0.02 0.10 0.50 -0.34 0.00 0.00 178.44 178.71 1wot h LYS 61 N -0.27 0.23 0.00 1.25 3.11 -0.96 0.53 116.57 120.45 1wot h LYS 61 Ca -0.02 -0.01 -0.04 0.00 -2.81 0.00 0.00 60.65 57.77 1wot h LYS 61 Cb 0.22 -0.05 -0.01 0.00 -1.00 0.00 0.00 32.23 31.39 1wot h LYS 61 CO 0.03 0.15 -0.17 1.37 -2.81 0.00 0.00 179.45 178.02 1wot h LEU 62 N 0.23 0.00 -0.13 5.20 8.10 -0.83 0.36 115.31 128.25 1wot h LEU 62 Ca 0.13 0.00 -0.19 0.00 0.11 0.00 0.00 57.88 57.93 1wot h LEU 62 Cb 0.10 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.33 1wot h LEU 62 CO -0.14 0.17 -0.65 0.00 -4.11 0.00 0.00 178.44 173.71 1wot h ALA 63 N 1.83 0.25 -0.17 0.17 0.00 0.26 -2.22 119.26 119.39 1wot h ALA 63 Ca -0.00 -0.56 -0.15 0.00 0.00 0.00 0.00 54.91 54.20 1wot h ALA 63 Cb 0.34 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 1wot h ALA 63 CO 0.02 0.54 -0.53 -0.07 0.00 0.00 0.00 179.25 179.21 1wot h LEU 64 N 0.34 0.54 -1.63 0.00 3.38 0.70 -2.62 115.31 116.01 1wot h LEU 64 Ca -0.05 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.60 1wot h LEU 64 Cb 1.29 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.88 1wot h LEU 64 CO 0.14 0.96 -0.20 -0.33 0.09 0.00 0.00 178.44 179.10 1wot h GLU 65 N 0.38 0.00 0.05 1.13 5.08 -0.27 0.42 114.58 121.36 1wot h GLU 65 Ca 0.01 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1wot h GLU 65 Cb 1.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1wot h GLU 65 CO 0.10 0.20 -0.02 0.78 -1.00 0.00 0.00 179.01 179.06 1wot h GLY 66 N 1.06 -0.06 0.99 -3.84 0.00 -1.03 1.97 103.07 102.16 1wot h GLY 66 Ca -0.00 0.02 -0.07 0.00 0.00 0.00 0.00 47.33 47.28 1wot h GLY 66 CO 0.03 -0.02 0.02 1.41 0.00 0.00 0.00 176.54 177.98 1wot h LEU 67 N -0.63 0.82 0.00 3.11 4.07 -1.34 -2.23 115.31 119.11 1wot h LEU 67 Ca -0.01 -0.29 0.00 0.00 0.08 0.00 0.00 57.88 57.66 1wot h LEU 67 Cb 0.55 -0.22 0.00 0.00 1.08 0.00 0.00 40.66 42.08 1wot h LEU 67 CO 0.01 0.91 -0.11 -0.07 -1.08 0.00 0.00 178.44 178.10 1wot h LEU 68 N 0.70 0.00 1.24 1.67 3.38 -0.97 -3.47 115.31 117.87 1wot h LEU 68 Ca 0.14 -0.03 -0.19 0.00 0.09 0.00 0.00 57.88 57.89 1wot h LEU 68 Cb 0.48 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.16 1wot h LEU 68 CO 0.02 0.02 -0.18 0.61 0.09 0.00 0.00 178.44 178.99 1wot n GLY 69 N 1.29 0.65 3.12 0.83 0.00 0.66 -4.86 105.19 106.88 1wot n GLY 69 Ca 0.05 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.90 0.09 -0.11 1.61 -7.23 -0.90 -4.98 120.40 106.98 1wot s VAL 70 Ca 0.00 -0.74 -0.41 0.00 -1.81 0.00 0.00 61.98 59.02 1wot s VAL 70 Cb 0.00 -0.53 -0.20 0.00 0.56 0.00 0.00 36.38 36.21 1wot s VAL 70 CO 0.00 -0.41 1.17 0.54 -0.31 0.00 0.00 175.10 176.10 1wot n ARG 71 N 1.30 0.00 -4.27 4.82 1.74 -1.26 -4.48 116.66 114.51 1wot n ARG 71 Ca -0.22 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.66 1wot n ARG 71 Cb 0.56 -1.48 -0.16 0.00 -1.02 0.00 0.00 32.46 30.36 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 0.65 0.64 -0.10 1.55 1.01 -1.26 -4.46 120.40 118.43 1wot s VAL 72 Ca 0.93 -0.23 0.01 0.00 0.00 0.00 0.00 61.98 62.69 1wot s VAL 72 Cb -1.31 -0.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.44 1wot s VAL 72 CO 0.62 0.23 -0.12 -0.62 0.00 0.00 0.00 175.10 175.20 1wot s ASP 73 N 0.58 4.12 0.02 3.32 2.15 -0.86 -4.88 116.67 121.13 1wot s ASP 73 Ca -0.08 -0.25 0.09 0.00 0.43 0.00 0.00 52.55 52.73 1wot s ASP 73 Cb -0.12 -1.38 -0.03 0.00 -0.30 0.00 0.00 42.92 41.10 1wot s ASP 73 CO 0.01 0.23 -0.26 -0.63 -0.17 0.00 0.00 175.17 174.35 1wot s ILE 74 N -0.04 2.06 0.01 4.11 1.01 -1.26 -2.88 121.20 124.21 1wot s ILE 74 Ca -0.03 -1.28 0.08 0.00 0.00 0.00 0.00 60.65 59.43 1wot s ILE 74 Cb -0.14 -1.75 -0.02 0.00 0.01 0.00 0.00 42.46 40.56 1wot s ILE 74 CO 0.04 0.42 -0.26 -0.69 0.00 0.00 0.00 174.94 174.45 1wot s VAL 75 N -0.74 2.04 -0.24 2.92 1.01 0.21 -4.93 120.40 120.67 1wot s VAL 75 Ca 0.11 -1.20 -0.07 0.00 0.00 0.00 0.00 61.98 60.82 1wot s VAL 75 Cb -0.10 -1.72 -0.03 0.00 0.00 0.00 0.00 36.38 34.54 1wot s VAL 75 CO 0.01 0.48 0.06 -0.94 0.00 0.00 0.00 175.10 174.71 1wot s SER 76 N -0.85 5.09 0.39 3.32 1.04 -1.25 -0.37 113.70 121.07 1wot s SER 76 Ca 0.10 -0.20 0.25 0.00 0.48 0.00 0.00 55.95 56.57 1wot s SER 76 Cb -0.10 -1.91 1.38 0.00 0.10 0.00 0.00 66.02 65.49 1wot s SER 76 CO 0.00 -0.02 1.59 -0.33 0.98 0.00 0.00 173.24 175.46 1wot h GLU 77 N 8.12 0.03 0.12 4.02 5.08 -1.50 1.05 114.58 131.51 1wot h GLU 77 Ca -0.38 -0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.97 1wot h GLU 77 Cb 1.17 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1wot h GLU 77 CO 0.59 0.02 -0.06 0.00 -1.00 0.00 0.00 179.01 178.56 1wot h ARG 78 N 0.04 -0.15 0.00 2.33 3.08 -1.93 -2.12 114.38 115.62 1wot h ARG 78 Ca 0.85 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.91 1wot h ARG 78 Cb 2.40 0.03 0.00 0.00 0.08 0.00 0.00 29.97 32.49 1wot h ARG 78 CO -0.64 -0.01 0.00 0.78 -1.07 0.00 0.00 179.97 179.03 1wot h GLY 79 N -0.26 0.00 -0.92 0.04 0.00 0.58 -3.43 103.07 99.07 1wot h GLY 79 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 47.33 46.89 1wot h GLY 79 CO 0.03 0.00 0.11 1.08 0.00 0.00 0.00 176.54 177.76 1wot s LEU 80 N -5.91 0.87 0.39 3.11 1.43 0.54 -4.97 118.68 114.14 1wot s LEU 80 Ca -0.01 0.98 0.08 0.00 -1.03 0.00 0.00 54.13 54.15 1wot s LEU 80 Cb 0.10 -2.89 -0.02 0.00 0.03 0.00 0.00 46.19 43.42 1wot s LEU 80 CO 0.46 -3.88 0.39 0.00 0.23 0.00 0.00 176.35 173.55 1wot s ALA 81 N -2.85 4.08 -0.00 4.21 0.00 -1.26 -4.92 121.76 121.01 1wot s ALA 81 Ca 0.68 -1.77 -0.21 0.00 0.00 0.00 0.00 51.96 50.66 1wot s ALA 81 Cb -0.16 -1.18 -0.22 0.00 0.00 0.00 0.00 23.12 21.56 1wot s ALA 81 CO 0.58 -0.16 1.12 -1.00 0.00 0.00 0.00 175.76 176.30 1wot h PRO 82 N 1.02 0.35 0.00 0.00 0.13 -1.97 0.63 132.00 132.17 1wot h PRO 82 Ca -0.42 -0.34 -0.11 0.00 -0.87 0.00 0.00 66.00 64.26 1wot h PRO 82 Cb 1.26 0.09 -0.02 0.00 0.13 0.00 0.00 31.00 32.47 1wot h PRO 82 CO 0.56 1.01 -0.53 0.07 -0.23 0.00 0.00 178.00 178.88 1wot h ARG 83 N -0.18 0.00 0.11 0.86 0.11 -2.00 -2.98 114.38 110.30 1wot h ARG 83 Ca -0.05 0.00 -0.22 0.00 0.10 0.00 0.00 59.98 59.82 1wot h ARG 83 Cb 1.15 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.23 1wot h ARG 83 CO 0.09 0.53 -1.05 -0.07 0.10 0.00 0.00 179.97 179.56 1wot h LEU 84 N 0.00 0.36 -0.35 0.08 3.38 -1.97 -3.23 115.31 113.59 1wot h LEU 84 Ca -0.01 -0.88 0.07 0.00 0.09 0.00 0.00 57.88 57.16 1wot h LEU 84 Cb 1.35 -0.12 -0.07 0.00 0.09 0.00 0.00 40.66 41.91 1wot h LEU 84 CO 0.07 1.47 -0.12 -0.09 0.09 0.00 0.00 178.44 179.86 1wot h ARG 85 N -0.43 -0.05 -0.94 1.13 2.43 0.21 0.78 114.38 117.51 1wot h ARG 85 Ca -0.22 0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.07 1wot h ARG 85 Cb 1.62 0.01 -0.08 0.00 -0.42 0.00 0.00 29.97 31.10 1wot h ARG 85 CO 0.07 -0.03 0.57 1.49 -1.51 0.00 0.00 179.97 180.56 1wot h GLU 86 N -0.05 0.87 -0.15 0.20 4.81 -1.66 0.27 114.58 118.87 1wot h GLU 86 Ca 0.17 -0.05 -0.17 0.00 -0.13 0.00 0.00 59.36 59.18 1wot h GLU 86 Cb 0.31 -0.20 -0.00 0.00 0.63 0.00 0.00 28.75 29.49 1wot h GLU 86 CO -0.39 0.58 -0.62 0.37 -0.73 0.00 0.00 179.01 178.22 1wot h GLN 87 N 0.90 0.54 -0.32 1.92 4.15 -1.03 -2.80 115.11 118.46 1wot h GLN 87 Ca 0.47 -0.37 -0.02 0.00 0.77 0.00 0.00 58.65 59.50 1wot h GLN 87 Cb 0.49 0.06 -0.01 0.00 0.21 0.00 0.00 27.48 28.22 1wot h GLN 87 CO -0.28 0.99 0.14 0.28 -1.93 0.00 0.00 178.83 178.03 1wot h VAL 88 N 0.39 1.17 -0.77 2.39 2.07 0.24 -2.47 116.25 119.28 1wot h VAL 88 Ca -0.01 -0.52 0.09 0.00 0.82 0.00 0.00 66.70 67.08 1wot h VAL 88 Cb 1.18 0.92 -0.07 0.00 -1.52 0.00 0.00 31.29 31.80 1wot h VAL 88 CO 0.11 0.18 0.43 -0.07 0.02 0.00 0.00 177.57 178.25 1wot h LEU 89 N 0.38 0.61 -2.06 2.57 3.38 -0.52 1.80 115.31 121.46 1wot h LEU 89 Ca 0.11 0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.19 1wot h LEU 89 Cb 0.16 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1wot h LEU 89 CO -0.01 0.36 0.35 0.03 0.09 0.00 0.00 178.44 179.26 1wot h ARG 90 N 0.73 0.00 0.00 1.13 3.08 -1.17 -1.75 114.38 116.40 1wot h ARG 90 Ca 0.37 0.00 -0.31 0.00 0.07 0.00 0.00 59.98 60.11 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 -0.24 0.00 -2.16 0.39 -1.07 0.00 0.00 179.97 176.89 1wot n GLU 91 N -3.44 0.55 -1.57 0.04 -0.58 0.11 -4.98 120.64 110.77 1wot n GLU 91 Ca 0.03 0.11 -0.60 0.00 -0.42 0.00 0.00 57.16 56.28 1wot n GLU 91 Cb 0.47 -1.41 -0.08 0.00 -0.57 0.00 0.00 31.44 29.85 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 -3.08 -2.68 -2.81 0.62 0.00 0.57 -4.56 120.51 108.58 1wot n ALA 92 Ca -0.36 0.56 -0.15 0.00 0.00 0.00 0.00 53.44 53.49 1wot n ALA 92 Cb 0.89 -1.86 -0.12 0.00 0.00 0.00 0.00 19.45 18.37 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 0.82 0.65 0.29 0.00 -5.25 0.29 -4.83 121.20 113.18 1wot s ILE 93 Ca 0.93 -0.98 -0.29 0.00 -0.99 0.00 0.00 60.65 59.33 1wot s ILE 93 Cb -1.26 -0.67 -0.09 0.00 2.95 0.00 0.00 42.46 43.38 1wot s ILE 93 CO 0.61 -0.25 1.08 -2.16 -1.79 0.00 0.00 174.94 172.42 1wot s PRO 94 N -1.35 4.59 0.00 0.37 0.04 -1.26 0.10 135.00 137.49 1wot s PRO 94 Ca -0.06 1.73 0.25 0.00 0.04 0.00 0.00 61.00 62.96 1wot s PRO 94 Cb -0.09 -3.10 0.32 0.00 0.04 0.00 0.00 34.50 31.67 1wot s PRO 94 CO 0.01 0.19 1.33 -0.11 0.04 0.00 0.00 177.00 178.45