#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 6.81 -0.30 1.61 1.04 -1.26 -4.85 113.70 116.75 1wot s SER -1 Ca 0.00 0.86 -0.07 0.00 0.48 0.00 0.00 55.95 57.22 1wot s SER -1 Cb 0.00 -2.49 0.19 0.00 0.10 0.00 0.00 66.02 63.82 1wot s SER -1 CO 0.00 -0.80 0.93 -1.38 0.98 0.00 0.00 173.24 172.97 1wot s HIS 0 N 3.41 -0.83 -0.11 5.02 0.00 -1.26 -5.16 115.29 116.36 1wot s HIS 0 Ca 0.40 0.51 -0.10 0.00 -3.00 0.00 0.00 55.06 52.88 1wot s HIS 0 Cb -0.13 0.15 0.03 0.00 -4.00 0.00 0.00 32.58 28.64 1wot s HIS 0 CO 0.15 -0.48 0.29 -1.64 -1.00 0.00 0.00 174.74 172.05 1wot s MET 1 N 2.92 0.33 0.04 -0.38 1.00 -1.26 -4.98 119.30 116.97 1wot s MET 1 Ca 0.22 0.42 -0.10 0.00 0.00 0.00 0.00 55.69 56.22 1wot s MET 1 Cb -0.05 0.14 0.01 0.00 0.00 0.00 0.00 34.83 34.93 1wot s MET 1 CO -0.23 -0.05 0.20 -0.51 0.00 0.00 0.00 175.02 174.43 1wot s ASP 2 N 0.25 0.02 0.15 3.03 1.01 -1.26 -5.04 116.67 114.83 1wot s ASP 2 Ca -0.01 -0.34 -0.16 0.00 0.71 0.00 0.00 52.55 52.75 1wot s ASP 2 Cb -0.03 0.29 0.03 0.00 1.01 0.00 0.00 42.92 44.23 1wot s ASP 2 CO -0.00 -0.55 1.78 -0.07 0.21 0.00 0.00 175.17 176.54 1wot h LEU 3 N 3.48 0.30 -0.62 1.23 -0.00 -1.98 0.69 115.31 118.42 1wot h LEU 3 Ca -0.32 0.01 0.06 0.00 -0.00 0.00 0.00 57.88 57.63 1wot h LEU 3 Cb 1.19 -0.05 -0.05 0.00 -0.00 0.00 0.00 40.66 41.75 1wot h LEU 3 CO 0.48 0.22 0.33 -0.33 -0.00 0.00 0.00 178.44 179.13 1wot h GLU 4 N 0.40 0.59 -0.14 1.13 4.39 -2.00 -1.00 114.58 117.95 1wot h GLU 4 Ca 0.15 -0.04 -0.13 0.00 0.34 0.00 0.00 59.36 59.68 1wot h GLU 4 Cb 0.04 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 28.54 1wot h GLU 4 CO -0.09 0.39 -0.49 1.15 -1.16 0.00 0.00 179.01 178.81 1wot h THR 5 N 0.60 1.33 -0.73 1.13 2.02 -1.79 -2.70 112.91 112.78 1wot h THR 5 Ca 0.28 -1.71 0.04 0.00 0.77 0.00 0.00 66.41 65.79 1wot h THR 5 Cb 0.20 1.76 -0.04 0.00 -1.74 0.00 0.00 68.15 68.33 1wot h THR 5 CO -0.19 0.52 0.48 -0.07 0.37 0.00 0.00 175.52 176.63 1wot h LEU 6 N 0.29 0.74 -0.26 2.58 3.38 0.16 0.10 115.31 122.30 1wot h LEU 6 Ca 0.01 -0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.84 1wot h LEU 6 Cb 0.97 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.55 1wot h LEU 6 CO 0.08 0.50 -0.38 0.03 0.09 0.00 0.00 178.44 178.76 1wot h ARG 7 N 0.86 0.72 0.15 1.13 3.08 -1.01 0.54 114.38 119.84 1wot h ARG 7 Ca 0.30 -0.42 -0.00 0.00 0.07 0.00 0.00 59.98 59.92 1wot h ARG 7 Cb 0.12 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.20 1wot h ARG 7 CO -0.09 1.04 -0.09 0.00 -1.07 0.00 0.00 179.97 179.76 1wot h ALA 8 N 0.66 -0.22 -0.24 0.04 0.00 -0.98 0.17 119.26 118.70 1wot h ALA 8 Ca 0.03 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1wot h ALA 8 Cb 0.97 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 1wot h ALA 8 CO 0.09 -0.63 -0.37 0.07 0.00 0.00 0.00 179.25 178.41 1wot h ARG 9 N -0.23 0.53 -0.30 0.00 0.11 -0.85 -2.60 114.38 111.04 1wot h ARG 9 Ca -0.01 -0.26 -0.03 0.00 0.10 0.00 0.00 59.98 59.78 1wot h ARG 9 Cb 0.19 -0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.25 1wot h ARG 9 CO 0.02 0.83 0.07 0.00 0.10 0.00 0.00 179.97 180.99 1wot h ARG 10 N 0.45 0.43 -0.07 0.08 3.08 0.52 1.34 114.38 120.21 1wot h ARG 10 Ca 0.04 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 60.00 1wot h ARG 10 Cb 0.85 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.82 1wot h ARG 10 CO 0.07 0.40 -0.08 0.93 -1.07 0.00 0.00 179.97 180.22 1wot h GLU 11 N 0.43 0.19 -0.15 0.04 5.08 -0.35 0.17 114.58 119.98 1wot h GLU 11 Ca 0.10 -0.10 -0.16 0.00 -1.00 0.00 0.00 59.36 58.20 1wot h GLU 11 Cb 0.17 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1wot h GLU 11 CO -0.00 0.64 -0.57 0.00 -1.00 0.00 0.00 179.01 178.07 1wot h ALA 12 N 0.55 0.72 -0.35 3.43 0.00 -1.11 -2.88 119.26 119.62 1wot h ALA 12 Ca 0.01 -0.52 -0.10 0.00 0.00 0.00 0.00 54.91 54.29 1wot h ALA 12 Cb 0.61 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1wot h ALA 12 CO 0.02 0.70 -0.21 0.28 0.00 0.00 0.00 179.25 180.04 1wot h VAL 13 N 0.37 1.27 -0.68 0.00 2.07 0.18 -1.64 116.25 117.81 1wot h VAL 13 Ca 0.00 -1.27 0.05 0.00 0.82 0.00 0.00 66.70 66.30 1wot h VAL 13 Cb 1.11 1.23 -0.05 0.00 -1.52 0.00 0.00 31.29 32.05 1wot h VAL 13 CO 0.10 0.42 0.40 -0.07 0.02 0.00 0.00 177.57 178.44 1wot h LEU 14 N 0.58 0.62 -0.80 2.57 -0.00 -0.44 2.65 115.31 120.49 1wot h LEU 14 Ca 0.09 0.02 -0.12 0.00 -0.00 0.00 0.00 57.88 57.87 1wot h LEU 14 Cb 0.67 -0.11 -0.01 0.00 -0.00 0.00 0.00 40.66 41.21 1wot h LEU 14 CO 0.05 0.41 -0.35 -1.28 -0.00 0.00 0.00 178.44 177.27 1wot h SER 15 N 0.75 0.51 -0.00 -0.43 0.87 -1.33 -1.82 113.55 112.10 1wot h SER 15 Ca 0.30 -0.21 -0.25 0.00 -1.23 0.00 0.00 61.79 60.40 1wot h SER 15 Cb 0.13 -0.14 0.02 0.00 -0.44 0.00 0.00 62.40 61.97 1wot h SER 15 CO -0.16 0.82 -0.97 0.25 -0.53 0.00 0.00 176.83 176.25 1wot h LEU 16 N 0.41 0.85 -1.06 2.23 6.46 -0.20 -2.84 115.31 121.17 1wot h LEU 16 Ca 0.05 -0.74 0.08 0.00 -0.12 0.00 0.00 57.88 57.15 1wot h LEU 16 Cb 0.81 -0.26 -0.07 0.00 -0.73 0.00 0.00 40.66 40.41 1wot h LEU 16 CO 0.07 1.48 0.63 0.00 -0.62 0.00 0.00 178.44 180.00 1wot h ALA 18 N 1.49 1.35 -0.43 0.00 0.00 -1.17 0.60 119.26 121.11 1wot h ALA 18 Ca 0.44 -0.24 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 1wot h ALA 18 Cb 0.27 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1wot h ALA 18 CO -0.19 0.44 -0.20 0.00 0.00 0.00 0.00 179.25 179.31 1wot h ARG 19 N 0.37 0.83 0.00 0.00 -0.00 -0.28 -2.58 114.38 112.73 1wot h ARG 19 Ca 0.07 -0.33 -0.11 0.00 -0.50 0.00 0.00 59.98 59.12 1wot h ARG 19 Cb 0.44 -0.04 -0.02 0.00 0.00 0.00 0.00 29.97 30.35 1wot h ARG 19 CO 0.02 0.96 -0.52 0.45 0.00 0.00 0.00 179.97 180.89 1wot h HIS 20 N 0.73 0.00 0.00 3.04 3.86 -0.48 -3.46 115.15 118.83 1wot h HIS 20 Ca 0.10 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.31 1wot h HIS 20 Cb 0.72 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.19 1wot h HIS 20 CO 0.04 0.52 0.00 0.41 0.86 0.00 0.00 177.93 179.76 1wot n GLY 21 N 0.14 1.28 3.63 2.45 0.00 -0.39 -4.70 105.19 107.59 1wot n GLY 21 Ca -0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.58 1wot n GLY 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wot s ALA 22 N -0.92 3.10 -0.24 4.61 0.00 0.20 -1.19 121.76 127.32 1wot s ALA 22 Ca 0.00 0.96 -0.03 0.00 0.00 0.00 0.00 51.96 52.89 1wot s ALA 22 Cb 0.00 -3.97 -0.14 0.00 0.00 0.00 0.00 23.12 19.01 1wot s ALA 22 CO 0.00 -2.26 -0.25 1.33 0.00 0.00 0.00 175.76 174.58 1wot n VAL 23 N 6.80 1.36 -3.27 0.00 0.24 0.22 -2.84 118.33 120.84 1wot n VAL 23 Ca 0.25 -0.46 -0.45 0.00 -2.04 0.00 0.00 64.34 61.64 1wot n VAL 23 Cb 0.44 -1.51 -0.00 0.00 -1.47 0.00 0.00 33.84 31.29 1wot n VAL 23 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1wot s ARG 24 N -2.47 4.18 -0.56 7.34 0.52 -1.23 -4.96 118.95 121.76 1wot s ARG 24 Ca -0.33 -3.10 -0.23 0.00 -0.52 0.00 0.00 55.73 51.55 1wot s ARG 24 Cb 0.10 -4.64 0.05 0.00 0.52 0.00 0.00 34.95 30.98 1wot s ARG 24 CO 0.51 -1.33 0.87 0.08 0.02 0.00 0.00 175.30 175.45 1wot s VAL 25 N -0.76 4.49 0.06 3.52 1.01 -1.26 -3.35 120.40 124.10 1wot s VAL 25 Ca 0.33 -0.04 0.01 0.00 0.00 0.00 0.00 61.98 62.27 1wot s VAL 25 Cb -0.09 -4.52 -0.03 0.00 0.00 0.00 0.00 36.38 31.74 1wot s VAL 25 CO -0.07 -1.12 -0.05 -0.13 0.00 0.00 0.00 175.10 173.73 1wot s ARG 26 N 3.66 0.60 -0.20 2.72 0.52 -1.09 -4.26 118.95 120.91 1wot s ARG 26 Ca 0.25 -1.02 -0.05 0.00 -0.52 0.00 0.00 55.73 54.39 1wot s ARG 26 Cb -0.15 -0.07 -0.03 0.00 0.52 0.00 0.00 34.95 35.22 1wot s ARG 26 CO 0.16 -0.03 0.01 0.54 0.02 0.00 0.00 175.30 176.00 1wot s VAL 27 N -2.68 4.07 -0.01 3.52 0.11 -0.09 -2.07 120.40 123.25 1wot s VAL 27 Ca -0.00 -0.27 0.07 0.00 -2.93 0.00 0.00 61.98 58.84 1wot s VAL 27 Cb -0.01 -2.84 -0.02 0.00 -1.53 0.00 0.00 36.38 31.98 1wot s VAL 27 CO -0.04 0.43 -0.21 0.72 -3.33 0.00 0.00 175.10 172.67 1wot s PHE 28 N 0.90 1.91 0.00 1.54 -0.71 -1.25 -0.40 117.98 119.97 1wot s PHE 28 Ca 0.01 -0.36 0.00 0.00 -1.04 0.00 0.00 56.93 55.54 1wot s PHE 28 Cb -0.14 -1.21 0.00 0.00 -1.21 0.00 0.00 43.02 40.46 1wot s PHE 28 CO 0.02 -0.01 0.00 0.41 -1.34 0.00 0.00 175.22 174.30 1wot n GLY 29 N 2.44 0.13 0.21 1.99 0.00 -1.26 -4.51 105.19 104.19 1wot n GLY 29 Ca -0.16 -2.01 -0.13 0.00 0.00 0.00 0.00 46.02 43.72 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 0.75 -0.49 1.61 0.02 -1.95 -2.96 113.55 110.53 1wot h SER 30 Ca 0.00 -0.46 0.04 0.00 -0.84 0.00 0.00 61.79 60.53 1wot h SER 30 Cb 0.00 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 1wot h SER 30 CO 0.00 1.22 0.33 0.58 -1.14 0.00 0.00 176.83 177.82 1wot h VAL 31 N 0.46 1.02 -0.15 2.27 2.07 -0.92 0.41 116.25 121.41 1wot h VAL 31 Ca -0.02 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.36 1wot h VAL 31 Cb 1.27 0.48 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 1wot h VAL 31 CO 0.13 0.09 0.11 0.00 0.02 0.00 0.00 177.57 177.92 1wot h ALA 32 N 1.72 2.09 0.00 1.67 0.00 -1.74 0.17 119.26 123.18 1wot h ALA 32 Ca 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1wot h ALA 32 Cb 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1wot h ALA 32 CO -0.05 -0.13 -0.89 0.54 0.00 0.00 0.00 179.25 178.72 1wot n ARG 33 N -4.50 0.20 0.00 0.00 5.12 0.62 -4.94 116.66 113.17 1wot n ARG 33 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.93 1wot n ARG 33 Cb 0.20 -1.57 0.00 0.00 -1.16 0.00 0.00 32.46 29.93 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 1.40 1.84 3.28 -0.13 0.00 0.59 -5.11 105.19 107.07 1wot n GLY 34 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.66 2.75 -0.33 1.61 2.02 0.11 -4.91 118.70 119.29 1wot s GLU 35 Ca 0.00 -0.86 0.03 0.00 0.02 0.00 0.00 54.97 54.15 1wot s GLU 35 Cb 0.00 -2.26 0.16 0.00 0.10 0.00 0.00 34.13 32.13 1wot s GLU 35 CO 0.00 0.34 0.40 0.00 0.02 0.00 0.00 175.26 176.01 1wot s ALA 36 N -0.04 -0.89 1.00 5.21 0.00 -1.26 -0.31 121.76 125.47 1wot s ALA 36 Ca -0.07 -0.34 -0.18 0.00 0.00 0.00 0.00 51.96 51.37 1wot s ALA 36 Cb -0.15 -2.09 -0.15 0.00 0.00 0.00 0.00 23.12 20.74 1wot s ALA 36 CO 0.05 -1.94 -0.84 -2.13 0.00 0.00 0.00 175.76 170.89 1wot n ARG 37 N 4.83 -0.02 0.00 0.00 3.00 -1.26 -4.79 116.66 118.41 1wot n ARG 37 Ca 0.05 -0.00 0.15 0.00 -0.00 0.00 0.00 57.85 58.05 1wot n ARG 37 Cb 0.48 -1.04 0.85 0.00 0.00 0.00 0.00 32.46 32.75 1wot n ARG 37 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1wot n GLU 38 N 2.30 0.76 -0.34 -0.14 -0.58 -1.26 -3.00 120.64 118.38 1wot n GLU 38 Ca -0.02 -0.02 0.01 0.00 -0.42 0.00 0.00 57.16 56.71 1wot n GLU 38 Cb 0.58 -1.50 0.02 0.00 -0.57 0.00 0.00 31.44 29.97 1wot n GLU 38 CO 0.00 0.00 0.00 -0.25 -0.48 0.00 0.00 177.13 176.40 1wot n ASP 39 N -1.10 0.34 -4.95 1.62 9.92 -1.26 -5.09 116.55 116.03 1wot n ASP 39 Ca 0.19 -1.94 -0.20 0.00 -0.53 0.00 0.00 54.79 52.32 1wot n ASP 39 Cb 0.17 -0.18 -0.00 0.00 -0.64 0.00 0.00 41.12 40.47 1wot n ASP 39 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 1wot s SER 40 N -1.03 5.27 0.26 -2.24 0.01 -1.16 -5.13 113.70 109.66 1wot s SER 40 Ca 0.04 -0.67 0.10 0.00 1.31 0.00 0.00 55.95 56.73 1wot s SER 40 Cb 0.03 -0.43 -0.04 0.00 0.21 0.00 0.00 66.02 65.79 1wot s SER 40 CO 0.00 -0.81 -0.07 1.51 0.41 0.00 0.00 173.24 174.29 1wot s ASP 41 N -4.29 4.26 -0.31 2.44 1.47 -1.26 -4.82 116.67 114.16 1wot s ASP 41 Ca 0.52 -0.73 -0.29 0.00 1.18 0.00 0.00 52.55 53.22 1wot s ASP 41 Cb -0.06 -0.69 0.02 0.00 -0.34 0.00 0.00 42.92 41.85 1wot s ASP 41 CO 0.31 0.02 1.06 -0.22 0.68 0.00 0.00 175.17 177.02 1wot s LEU 42 N -3.52 3.96 -0.27 2.11 1.98 -1.26 -4.93 118.68 116.75 1wot s LEU 42 Ca 0.30 1.08 -0.11 0.00 -2.89 0.00 0.00 54.13 52.51 1wot s LEU 42 Cb -0.06 -3.52 -0.05 0.00 0.66 0.00 0.00 46.19 43.22 1wot s LEU 42 CO 0.18 -0.84 0.20 -1.81 -1.89 0.00 0.00 176.35 172.20 1wot s ASP 43 N 1.59 6.05 -0.05 3.68 1.01 -1.26 -1.19 116.67 126.50 1wot s ASP 43 Ca 0.45 0.03 -0.00 0.00 0.71 0.00 0.00 52.55 53.74 1wot s ASP 43 Cb -0.13 -2.13 0.03 0.00 1.01 0.00 0.00 42.92 41.70 1wot s ASP 43 CO 0.14 -0.05 -0.01 -0.22 0.21 0.00 0.00 175.17 175.23 1wot s LEU 44 N 1.71 0.97 -0.39 1.23 2.96 -1.08 -3.76 118.68 120.32 1wot s LEU 44 Ca 0.08 -0.09 -0.15 0.00 -0.22 0.00 0.00 54.13 53.75 1wot s LEU 44 Cb -0.16 -0.40 0.01 0.00 0.50 0.00 0.00 46.19 46.14 1wot s LEU 44 CO 0.10 -0.13 0.32 -0.22 -1.32 0.00 0.00 176.35 175.11 1wot s LEU 45 N 1.40 4.86 0.21 -0.68 1.98 -0.88 -0.07 118.68 125.51 1wot s LEU 45 Ca -0.04 -0.68 0.10 0.00 -2.89 0.00 0.00 54.13 50.62 1wot s LEU 45 Cb -0.13 -2.22 -0.05 0.00 0.66 0.00 0.00 46.19 44.45 1wot s LEU 45 CO -0.03 -0.41 -0.19 0.68 -1.89 0.00 0.00 176.35 174.51 1wot s VAL 46 N 1.81 2.09 -0.11 1.68 -7.23 0.32 -2.65 120.40 116.31 1wot s VAL 46 Ca 0.07 -2.15 -0.00 0.00 -1.81 0.00 0.00 61.98 58.09 1wot s VAL 46 Cb -0.18 -2.08 0.02 0.00 0.56 0.00 0.00 36.38 34.71 1wot s VAL 46 CO 0.11 -0.37 -0.09 0.00 -0.31 0.00 0.00 175.10 174.44 1wot s ALA 47 N -2.33 1.41 0.01 1.32 0.00 -1.21 -1.56 121.76 119.39 1wot s ALA 47 Ca 0.22 -0.59 -0.17 0.00 0.00 0.00 0.00 51.96 51.42 1wot s ALA 47 Cb -0.05 -0.90 -0.06 0.00 0.00 0.00 0.00 23.12 22.11 1wot s ALA 47 CO 0.10 -0.35 0.47 -0.06 0.00 0.00 0.00 175.76 175.91 1wot s PHE 48 N 1.56 3.73 0.00 0.00 0.40 -1.26 0.69 117.98 123.10 1wot s PHE 48 Ca 0.03 1.07 0.00 0.00 -0.60 0.00 0.00 56.93 57.43 1wot s PHE 48 Cb -0.13 -2.39 0.00 0.00 0.51 0.00 0.00 43.02 41.01 1wot s PHE 48 CO -0.07 0.57 0.00 0.39 0.70 0.00 0.00 175.22 176.81 1wot n GLU 49 N 2.01 1.00 -0.05 0.44 1.02 -0.33 -4.90 120.64 119.83 1wot n GLU 49 Ca -0.12 0.00 0.10 0.00 -0.02 0.00 0.00 57.16 57.12 1wot n GLU 49 Cb 0.52 0.00 0.11 0.00 -0.02 0.00 0.00 31.44 32.05 1wot n GLU 49 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1wot n GLU 50 N -0.33 1.86 -2.10 3.49 1.02 -1.26 -4.37 120.64 118.95 1wot n GLU 50 Ca 0.00 -1.78 -0.25 0.00 -0.02 0.00 0.00 57.16 55.11 1wot n GLU 50 Cb 0.00 -1.39 0.02 0.00 -0.02 0.00 0.00 31.44 30.05 1wot n GLU 50 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1wot n GLY 51 N 1.12 6.32 3.08 0.62 0.00 -1.26 -5.01 105.19 110.06 1wot n GLY 51 Ca 0.13 -2.68 -0.22 0.00 0.00 0.00 0.00 46.02 43.25 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 -3.59 1.11 0.25 1.61 1.04 -1.26 -5.01 118.95 113.10 1wot s ARG 52 Ca 0.51 -0.46 -0.11 0.00 -1.04 0.00 0.00 55.73 54.63 1wot s ARG 52 Cb 0.41 -1.05 -0.08 0.00 -2.04 0.00 0.00 34.95 32.19 1wot s ARG 52 CO -0.01 0.25 0.60 0.95 -0.04 0.00 0.00 175.30 177.06 1wot s THR 53 N -0.20 4.86 0.54 4.99 -4.23 -1.26 -4.96 115.64 115.38 1wot s THR 53 Ca 0.03 0.60 0.22 0.00 -1.18 0.00 0.00 61.69 61.36 1wot s THR 53 Cb -0.06 -3.61 0.33 0.00 1.34 0.00 0.00 72.50 70.50 1wot s THR 53 CO -0.00 -0.10 2.09 -0.07 -0.54 0.00 0.00 174.62 175.99 1wot h LEU 54 N 2.47 0.00 -0.83 4.79 -0.00 -1.99 0.22 115.31 119.97 1wot h LEU 54 Ca -0.47 0.00 0.10 0.00 -0.00 0.00 0.00 57.88 57.51 1wot h LEU 54 Cb 1.17 0.00 -0.07 0.00 -0.00 0.00 0.00 40.66 41.76 1wot h LEU 54 CO 0.68 0.00 0.47 0.25 -0.00 0.00 0.00 178.44 179.84 1wot h LEU 55 N 0.00 0.67 -0.59 1.67 6.46 -1.99 0.18 115.31 121.70 1wot h LEU 55 Ca 0.11 0.05 -0.14 0.00 -0.12 0.00 0.00 57.88 57.78 1wot h LEU 55 Cb 0.46 -0.08 -0.01 0.00 -0.73 0.00 0.00 40.66 40.31 1wot h LEU 55 CO -0.00 0.38 -0.40 0.44 -0.62 0.00 0.00 178.44 178.23 1wot h ASP 56 N 0.79 0.70 0.11 1.25 3.32 -1.30 0.13 116.42 121.42 1wot h ASP 56 Ca 0.40 -0.32 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1wot h ASP 56 Cb 0.37 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 1wot h ASP 56 CO -0.25 1.02 -0.11 0.45 -1.72 0.00 0.00 179.24 178.64 1wot h HIS 57 N 0.54 -0.27 -0.45 4.55 3.86 -0.59 1.32 115.15 124.10 1wot h HIS 57 Ca 0.04 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.15 1wot h HIS 57 Cb 0.93 0.11 -0.02 0.00 1.06 0.00 0.00 27.41 29.49 1wot h HIS 57 CO 0.04 -0.17 -0.14 0.00 0.86 0.00 0.00 177.93 178.53 1wot h ALA 58 N 0.64 0.90 -0.24 2.45 0.00 -0.70 -2.54 119.26 119.77 1wot h ALA 58 Ca 0.00 -0.34 -0.08 0.00 0.00 0.00 0.00 54.91 54.49 1wot h ALA 58 Cb 0.23 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1wot h ALA 58 CO -0.03 0.63 -0.20 0.00 0.00 0.00 0.00 179.25 179.65 1wot h ARG 59 N 0.75 0.43 -0.99 0.00 3.08 -0.21 -2.42 114.38 115.03 1wot h ARG 59 Ca 0.12 -0.14 0.06 0.00 0.07 0.00 0.00 59.98 60.09 1wot h ARG 59 Cb 0.65 -0.04 -0.06 0.00 0.08 0.00 0.00 29.97 30.60 1wot h ARG 59 CO 0.05 0.62 0.64 1.25 -1.07 0.00 0.00 179.97 181.46 1wot h LEU 60 N 0.39 1.04 -0.09 3.04 6.46 0.21 1.47 115.31 127.83 1wot h LEU 60 Ca 0.07 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.82 1wot h LEU 60 Cb 0.57 -0.22 -0.00 0.00 -0.73 0.00 0.00 40.66 40.28 1wot h LEU 60 CO 0.04 0.67 0.01 0.50 -0.62 0.00 0.00 178.44 179.05 1wot h LYS 61 N 1.18 0.15 -0.08 1.25 3.11 -1.32 0.28 116.57 121.14 1wot h LYS 61 Ca 0.42 -0.04 -0.07 0.00 -2.81 0.00 0.00 60.65 58.15 1wot h LYS 61 Cb 0.13 -0.02 -0.01 0.00 -1.00 0.00 0.00 32.23 31.33 1wot h LYS 61 CO -0.16 0.37 -0.28 1.37 -2.81 0.00 0.00 179.45 177.94 1wot h LEU 62 N -0.09 0.14 -0.41 5.20 8.10 -1.02 0.16 115.31 127.39 1wot h LEU 62 Ca 0.03 -0.04 -0.16 0.00 0.11 0.00 0.00 57.88 57.82 1wot h LEU 62 Cb 0.29 -0.04 -0.01 0.00 -0.44 0.00 0.00 40.66 40.47 1wot h LEU 62 CO 0.00 0.43 -0.39 0.00 -4.11 0.00 0.00 178.44 174.36 1wot h ALA 63 N 1.59 0.59 -0.11 0.17 0.00 0.24 -1.35 119.26 120.38 1wot h ALA 63 Ca 0.02 -0.46 -0.16 0.00 0.00 0.00 0.00 54.91 54.31 1wot h ALA 63 Cb 0.57 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1wot h ALA 63 CO 0.04 0.68 -0.61 -0.07 0.00 0.00 0.00 179.25 179.29 1wot h LEU 64 N 0.74 0.45 -1.34 0.00 3.38 0.07 -2.65 115.31 115.96 1wot h LEU 64 Ca 0.06 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.71 1wot h LEU 64 Cb 0.98 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.60 1wot h LEU 64 CO 0.10 0.95 -0.30 -0.33 0.09 0.00 0.00 178.44 178.94 1wot h GLU 65 N 0.29 0.00 0.05 1.13 5.08 -0.52 0.09 114.58 120.70 1wot h GLU 65 Ca -0.01 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1wot h GLU 65 Cb 1.14 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1wot h GLU 65 CO 0.10 0.30 -0.02 0.78 -1.00 0.00 0.00 179.01 179.17 1wot h GLY 66 N 1.32 -0.06 0.96 -3.84 0.00 -0.96 1.86 103.07 102.35 1wot h GLY 66 Ca -0.00 0.02 -0.04 0.00 0.00 0.00 0.00 47.33 47.31 1wot h GLY 66 CO 0.04 -0.02 0.13 1.41 0.00 0.00 0.00 176.54 178.10 1wot h LEU 67 N -0.68 0.68 0.00 3.11 3.38 -1.40 -2.01 115.31 118.39 1wot h LEU 67 Ca -0.01 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.75 1wot h LEU 67 Cb 0.60 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1wot h LEU 67 CO 0.01 0.71 -0.15 0.18 0.09 0.00 0.00 178.44 179.28 1wot n LEU 68 N -4.53 0.76 -1.40 1.67 4.77 0.01 -4.88 117.00 113.40 1wot n LEU 68 Ca 0.01 0.49 -0.06 0.00 -0.03 0.00 0.00 56.01 56.42 1wot n LEU 68 Cb 0.20 -0.29 -0.02 0.00 -2.33 0.00 0.00 43.42 40.97 1wot n LEU 68 CO 0.39 -0.14 -0.06 0.61 -1.33 0.00 0.00 177.39 176.85 1wot n GLY 69 N 1.32 0.37 3.08 -0.72 0.00 0.63 -4.84 105.19 105.03 1wot n GLY 69 Ca 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.64 0.18 -0.20 1.61 -7.23 -0.99 -4.60 120.40 107.52 1wot s VAL 70 Ca 0.00 -1.44 -0.41 0.00 -1.81 0.00 0.00 61.98 58.32 1wot s VAL 70 Cb 0.00 -1.13 -0.17 0.00 0.56 0.00 0.00 36.38 35.63 1wot s VAL 70 CO 0.00 -0.80 1.54 0.54 -0.31 0.00 0.00 175.10 176.07 1wot n ARG 71 N 0.52 0.80 -4.28 4.82 1.74 -1.26 -4.53 116.66 114.47 1wot n ARG 71 Ca -0.17 0.29 -0.18 0.00 -0.77 0.00 0.00 57.85 57.02 1wot n ARG 71 Cb 0.59 -1.91 -0.15 0.00 -1.02 0.00 0.00 32.46 29.98 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 2.27 0.59 -0.08 1.55 1.01 -1.26 -4.18 120.40 120.30 1wot s VAL 72 Ca 0.95 -0.30 0.04 0.00 0.00 0.00 0.00 61.98 62.67 1wot s VAL 72 Cb -1.15 -0.51 -0.00 0.00 0.00 0.00 0.00 36.38 34.72 1wot s VAL 72 CO 0.63 0.18 -0.22 -0.62 0.00 0.00 0.00 175.10 175.07 1wot s ASP 73 N -0.07 2.82 0.05 3.32 2.15 -0.33 -4.89 116.67 119.72 1wot s ASP 73 Ca 0.01 -0.50 0.08 0.00 0.43 0.00 0.00 52.55 52.58 1wot s ASP 73 Cb -0.04 -1.13 -0.03 0.00 -0.30 0.00 0.00 42.92 41.41 1wot s ASP 73 CO -0.00 0.16 -0.22 -0.63 -0.17 0.00 0.00 175.17 174.31 1wot s ILE 74 N 0.25 2.49 0.05 4.11 1.01 -1.26 -2.62 121.20 125.22 1wot s ILE 74 Ca -0.14 -1.31 0.07 0.00 0.00 0.00 0.00 60.65 59.27 1wot s ILE 74 Cb -0.16 -2.02 -0.03 0.00 0.01 0.00 0.00 42.46 40.26 1wot s ILE 74 CO 0.07 0.33 -0.20 -0.69 0.00 0.00 0.00 174.94 174.45 1wot s VAL 75 N -0.89 1.61 -0.19 2.92 1.01 0.90 -4.93 120.40 120.83 1wot s VAL 75 Ca 0.13 -1.24 -0.07 0.00 0.00 0.00 0.00 61.98 60.80 1wot s VAL 75 Cb -0.10 -1.42 -0.04 0.00 0.00 0.00 0.00 36.38 34.82 1wot s VAL 75 CO 0.04 0.13 0.06 -0.94 0.00 0.00 0.00 175.10 174.39 1wot s SER 76 N -1.31 5.46 0.38 3.32 1.04 -1.25 -0.52 113.70 120.81 1wot s SER 76 Ca 0.07 0.01 0.16 0.00 0.48 0.00 0.00 55.95 56.66 1wot s SER 76 Cb -0.09 -1.94 1.05 0.00 0.10 0.00 0.00 66.02 65.14 1wot s SER 76 CO 0.02 0.13 1.76 -0.33 0.98 0.00 0.00 173.24 175.80 1wot h GLU 77 N 7.01 0.43 0.05 4.02 5.08 -1.66 0.43 114.58 129.94 1wot h GLU 77 Ca -0.36 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 57.97 1wot h GLU 77 Cb 1.17 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.33 1wot h GLU 77 CO 0.67 0.29 -0.03 0.00 -1.00 0.00 0.00 179.01 178.94 1wot h ARG 78 N 0.45 -0.07 0.00 2.33 3.08 -1.93 -2.71 114.38 115.52 1wot h ARG 78 Ca 0.61 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.66 1wot h ARG 78 Cb 1.43 0.02 0.00 0.00 0.08 0.00 0.00 29.97 31.50 1wot h ARG 78 CO -0.34 0.26 0.00 0.78 -1.07 0.00 0.00 179.97 179.60 1wot h GLY 79 N -0.40 0.00 -0.51 0.04 0.00 -1.26 -3.43 103.07 97.51 1wot h GLY 79 Ca -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.11 1wot h GLY 79 CO 0.01 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.60 1wot n LEU 80 N -2.97 0.00 -4.76 3.11 4.77 0.13 -4.96 117.00 112.31 1wot n LEU 80 Ca -0.01 -0.59 -0.23 0.00 -0.03 0.00 0.00 56.01 55.15 1wot n LEU 80 Cb 0.18 -0.56 -0.06 0.00 -2.33 0.00 0.00 43.42 40.65 1wot n LEU 80 CO 0.22 -1.88 -0.16 0.00 -1.33 0.00 0.00 177.39 174.24 1wot s ALA 81 N -2.66 3.60 0.01 -1.18 0.00 -1.26 -4.95 121.76 115.33 1wot s ALA 81 Ca 0.39 -1.89 -0.20 0.00 0.00 0.00 0.00 51.96 50.27 1wot s ALA 81 Cb -0.05 -0.71 -0.22 0.00 0.00 0.00 0.00 23.12 22.14 1wot s ALA 81 CO 0.31 -0.04 1.13 -1.00 0.00 0.00 0.00 175.76 176.16 1wot h PRO 82 N 1.44 0.41 0.00 0.00 0.13 -1.96 0.68 132.00 132.70 1wot h PRO 82 Ca -0.43 -0.40 -0.12 0.00 -0.87 0.00 0.00 66.00 64.18 1wot h PRO 82 Cb 1.25 0.11 -0.02 0.00 0.13 0.00 0.00 31.00 32.47 1wot h PRO 82 CO 0.64 1.06 -0.55 0.07 -0.23 0.00 0.00 178.00 178.99 1wot h ARG 83 N -0.08 0.00 0.09 0.86 0.11 -2.00 -2.86 114.38 110.51 1wot h ARG 83 Ca -0.06 0.00 -0.19 0.00 0.10 0.00 0.00 59.98 59.83 1wot h ARG 83 Cb 1.22 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.31 1wot h ARG 83 CO 0.11 0.55 -0.96 -0.07 0.10 0.00 0.00 179.97 179.69 1wot h LEU 84 N 0.00 0.30 -0.30 0.08 3.38 -1.97 -3.19 115.31 113.61 1wot h LEU 84 Ca -0.01 -0.87 0.07 0.00 0.09 0.00 0.00 57.88 57.16 1wot h LEU 84 Cb 1.33 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 41.92 1wot h LEU 84 CO 0.07 1.43 -0.12 -0.09 0.09 0.00 0.00 178.44 179.81 1wot h ARG 85 N -0.53 -0.07 -0.92 1.13 2.43 0.31 1.00 114.38 117.72 1wot h ARG 85 Ca -0.21 0.00 0.10 0.00 -0.81 0.00 0.00 59.98 59.07 1wot h ARG 85 Cb 1.54 0.02 -0.08 0.00 -0.42 0.00 0.00 29.97 31.03 1wot h ARG 85 CO 0.05 -0.05 0.56 1.49 -1.51 0.00 0.00 179.97 180.51 1wot h GLU 86 N -0.07 0.90 -0.17 0.20 4.22 -1.65 0.54 114.58 118.56 1wot h GLU 86 Ca 0.15 -0.05 -0.18 0.00 0.08 0.00 0.00 59.36 59.36 1wot h GLU 86 Cb 0.30 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 29.35 1wot h GLU 86 CO -0.35 0.59 -0.62 1.96 -2.18 0.00 0.00 179.01 178.41 1wot h GLN 87 N 0.92 0.58 0.01 1.92 4.20 -1.08 -2.62 115.11 119.04 1wot h GLN 87 Ca 0.45 -0.41 -0.00 0.00 0.06 0.00 0.00 58.65 58.75 1wot h GLN 87 Cb 0.40 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1wot h GLN 87 CO -0.25 1.02 -0.00 0.28 -0.67 0.00 0.00 178.83 179.21 1wot h VAL 88 N 0.43 1.19 -0.19 -0.54 2.07 0.26 -2.08 116.25 117.38 1wot h VAL 88 Ca -0.01 -0.58 0.06 0.00 0.82 0.00 0.00 66.70 66.98 1wot h VAL 88 Cb 1.19 1.58 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 1wot h VAL 88 CO 0.12 0.15 0.20 -0.07 0.02 0.00 0.00 177.57 177.99 1wot h LEU 89 N -0.26 0.00 -1.20 2.57 3.38 0.01 2.10 115.31 121.91 1wot h LEU 89 Ca -0.00 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 1wot h LEU 89 Cb 0.26 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1wot h LEU 89 CO 0.00 0.00 -0.18 0.03 0.09 0.00 0.00 178.44 178.39 1wot h ARG 90 N 0.00 0.00 0.00 1.13 3.08 -0.99 -3.30 114.38 114.30 1wot h ARG 90 Ca 0.09 0.00 -0.27 0.00 0.07 0.00 0.00 59.98 59.87 1wot h ARG 90 Cb 0.49 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.50 1wot h ARG 90 CO -0.00 0.18 -1.95 0.39 -1.07 0.00 0.00 179.97 177.51 1wot n GLU 91 N -3.34 0.39 -1.44 0.04 -0.58 0.22 -5.01 120.64 110.91 1wot n GLU 91 Ca 0.00 0.13 -0.53 0.00 -0.42 0.00 0.00 57.16 56.34 1wot n GLU 91 Cb 0.40 -1.23 -0.05 0.00 -0.57 0.00 0.00 31.44 29.99 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 -3.36 -3.21 -2.82 0.62 0.00 0.65 -4.71 120.51 107.67 1wot n ALA 92 Ca -0.31 0.51 -0.14 0.00 0.00 0.00 0.00 53.44 53.49 1wot n ALA 92 Cb 0.78 -1.68 -0.12 0.00 0.00 0.00 0.00 19.45 18.43 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 -0.56 0.59 0.25 0.00 -4.36 0.46 -4.88 121.20 112.71 1wot s ILE 93 Ca 0.76 -0.93 -0.30 0.00 -0.26 0.00 0.00 60.65 59.92 1wot s ILE 93 Cb -1.08 -0.61 -0.09 0.00 1.25 0.00 0.00 42.46 41.93 1wot s ILE 93 CO 0.56 -0.25 1.09 -2.16 0.24 0.00 0.00 174.94 174.42 1wot s PRO 94 N -1.29 4.64 0.00 0.37 0.04 -1.26 -0.91 135.00 136.59 1wot s PRO 94 Ca -0.07 1.76 0.17 0.00 0.04 0.00 0.00 61.00 62.91 1wot s PRO 94 Cb -0.08 -3.22 0.14 0.00 0.04 0.00 0.00 34.50 31.37 1wot s PRO 94 CO 0.00 0.20 1.05 -0.11 0.04 0.00 0.00 177.00 178.18