#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cum s SER 2 N 0.00 6.59 -0.20 1.61 0.01 -1.26 -5.06 113.70 115.40 2cum s SER 2 Ca 0.00 0.72 -0.10 0.00 1.31 0.00 0.00 55.95 57.88 2cum s SER 2 Cb 0.00 -2.31 -0.05 0.00 0.21 0.00 0.00 66.02 63.87 2cum s SER 2 CO 0.00 -0.20 0.13 -0.55 0.41 0.00 0.00 173.24 173.03 2cum s SER 3 N 1.16 6.19 0.00 2.44 0.15 -1.26 -5.09 113.70 117.29 2cum s SER 3 Ca 0.25 0.23 0.00 0.00 0.70 0.00 0.00 55.95 57.13 2cum s SER 3 Cb -0.16 -2.08 0.00 0.00 -1.71 0.00 0.00 66.02 62.07 2cum s SER 3 CO 0.10 0.18 0.00 0.61 1.20 0.00 0.00 173.24 175.33 2cum n GLY 4 N 3.49 1.45 3.95 9.45 0.00 -1.26 -5.11 105.19 117.16 2cum n GLY 4 Ca -0.16 -1.78 -0.20 0.00 0.00 0.00 0.00 46.02 43.88 2cum n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2cum s SER 5 N -1.00 5.80 0.13 1.61 0.15 -1.26 -5.03 113.70 114.10 2cum s SER 5 Ca 0.00 -0.26 0.19 0.00 0.70 0.00 0.00 55.95 56.58 2cum s SER 5 Cb 0.00 -1.20 -0.07 0.00 -1.71 0.00 0.00 66.02 63.04 2cum s SER 5 CO 0.00 -0.39 0.94 0.28 1.20 0.00 0.00 173.24 175.27 2cum h SER 6 N 1.01 0.00 0.00 5.45 0.02 -2.06 -3.49 113.55 114.49 2cum h SER 6 Ca -0.46 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 2cum h SER 6 Cb 1.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.79 2cum h SER 6 CO 0.55 0.34 0.00 0.61 -1.14 0.00 0.00 176.83 177.18 2cum n GLY 7 N 1.30 1.97 3.30 -3.77 0.00 -1.26 -5.02 105.19 101.72 2cum n GLY 7 Ca -0.05 -0.63 -0.29 0.00 0.00 0.00 0.00 46.02 45.05 2cum n GLY 7 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 2cum n LEU 8 N 0.00 -1.43 -4.62 0.99 -0.00 -1.26 -5.06 117.00 105.62 2cum n LEU 8 Ca 0.00 -0.44 -0.28 0.00 -0.00 0.00 0.00 56.01 55.29 2cum n LEU 8 Cb 0.00 -1.07 -0.09 0.00 -0.00 0.00 0.00 43.42 42.26 2cum n LEU 8 CO 0.00 -3.73 -0.25 -1.61 -0.00 0.00 0.00 177.39 171.80 2cum s GLU 9 N -4.36 2.00 0.37 1.47 2.02 -1.26 -5.11 118.70 113.83 2cum s GLU 9 Ca 0.63 -2.22 0.08 0.00 0.02 0.00 0.00 54.97 53.48 2cum s GLU 9 Cb -0.17 -1.20 -0.04 0.00 0.10 0.00 0.00 34.13 32.81 2cum s GLU 9 CO 0.60 -0.31 0.17 0.00 0.02 0.00 0.00 175.26 175.74 2cum s ALA 10 N -3.00 3.56 0.28 5.21 0.00 -1.26 -4.82 121.76 121.73 2cum s ALA 10 Ca 0.21 -1.94 -0.29 0.00 0.00 0.00 0.00 51.96 49.93 2cum s ALA 10 Cb 0.04 -0.61 -0.10 0.00 0.00 0.00 0.00 23.12 22.46 2cum s ALA 10 CO 0.11 -0.06 1.25 -1.25 0.00 0.00 0.00 175.76 175.80 2cum s PRO 11 N -3.88 4.45 0.35 0.00 0.04 -1.26 -4.69 135.00 130.00 2cum s PRO 11 Ca 0.40 2.06 0.04 0.00 0.04 0.00 0.00 61.00 63.53 2cum s PRO 11 Cb -0.00 -3.14 -0.03 0.00 0.04 0.00 0.00 34.50 31.37 2cum s PRO 11 CO 0.23 -0.09 0.16 -0.98 0.04 0.00 0.00 177.00 176.36 2cum s ARG 12 N -1.28 1.76 -1.17 4.56 1.70 -1.21 -4.81 118.95 118.49 2cum s ARG 12 Ca 0.49 -2.04 -0.01 0.00 -0.47 0.00 0.00 55.73 53.71 2cum s ARG 12 Cb -0.37 -0.28 0.00 0.00 -0.57 0.00 0.00 34.95 33.73 2cum s ARG 12 CO 0.46 -0.48 0.98 -0.25 -1.08 0.00 0.00 175.30 174.93 2cum n ASP 13 N -1.16 -2.43 -4.44 -2.89 8.00 -1.26 -0.20 116.55 112.17 2cum n ASP 13 Ca -0.01 -0.59 -0.44 0.00 0.71 0.00 0.00 54.79 54.47 2cum n ASP 13 Cb 0.65 -4.94 -0.05 0.00 -0.02 0.00 0.00 41.12 36.76 2cum n ASP 13 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 2cum s LEU 14 N -6.27 4.82 0.06 0.64 2.96 -1.26 -4.03 118.68 115.60 2cum s LEU 14 Ca 0.05 -0.94 0.05 0.00 -0.22 0.00 0.00 54.13 53.07 2cum s LEU 14 Cb -0.02 -2.48 -0.03 0.00 0.50 0.00 0.00 46.19 44.16 2cum s LEU 14 CO 0.70 -1.08 -0.13 -0.70 -1.32 0.00 0.00 176.35 173.82 2cum s GLU 15 N 3.08 0.82 -0.06 1.98 2.56 -0.87 -4.90 118.70 121.32 2cum s GLU 15 Ca 0.18 -0.85 -0.29 0.00 0.00 0.00 0.00 54.97 54.02 2cum s GLU 15 Cb -0.19 -0.81 -0.02 0.00 2.00 0.00 0.00 34.13 35.11 2cum s GLU 15 CO 0.12 0.19 0.94 0.00 -0.56 0.00 0.00 175.26 175.94 2cum s ALA 16 N -1.10 3.29 0.31 6.30 0.00 -1.26 -2.10 121.76 127.20 2cum s ALA 16 Ca -0.01 0.39 0.07 0.00 0.00 0.00 0.00 51.96 52.41 2cum s ALA 16 Cb -0.09 -3.31 -0.06 0.00 0.00 0.00 0.00 23.12 19.66 2cum s ALA 16 CO 0.02 -0.37 -0.06 0.15 0.00 0.00 0.00 175.76 175.50 2cum s LYS 17 N 1.39 1.67 -1.56 0.00 1.02 0.96 -4.75 119.74 118.47 2cum s LYS 17 Ca 0.48 -1.86 -0.18 0.00 0.02 0.00 0.00 55.97 54.43 2cum s LYS 17 Cb -0.19 -1.33 0.16 0.00 -0.52 0.00 0.00 37.83 35.94 2cum s LYS 17 CO 0.22 0.05 0.61 0.39 -0.92 0.00 0.00 175.35 175.70 2cum n GLU 18 N -0.68 -2.32 -2.00 1.68 -0.58 -1.26 -2.51 120.64 112.97 2cum n GLU 18 Ca -0.05 0.27 -0.42 0.00 -0.42 0.00 0.00 57.16 56.54 2cum n GLU 18 Cb 0.64 -4.93 -0.03 0.00 -0.57 0.00 0.00 31.44 26.55 2cum n GLU 18 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 2cum s VAL 19 N -3.10 3.06 0.07 2.62 1.01 -1.26 -4.21 120.40 118.58 2cum s VAL 19 Ca 0.66 0.62 -0.06 0.00 0.00 0.00 0.00 61.98 63.20 2cum s VAL 19 Cb -0.37 -3.40 -0.01 0.00 0.00 0.00 0.00 36.38 32.60 2cum s VAL 19 CO 0.82 0.02 0.12 0.42 0.00 0.00 0.00 175.10 176.47 2cum s THR 20 N 2.04 0.16 -2.00 3.92 -4.23 0.20 -4.58 115.64 111.14 2cum s THR 20 Ca 0.70 -1.31 0.12 0.00 -1.18 0.00 0.00 61.69 60.03 2cum s THR 20 Cb -0.39 -1.27 0.34 0.00 1.34 0.00 0.00 72.50 72.51 2cum s THR 20 CO 0.31 -0.72 1.14 -0.81 -0.54 0.00 0.00 174.62 173.99 2cum n PRO 21 N 0.19 0.49 0.00 3.99 -0.04 -1.26 -2.58 135.00 135.79 2cum n PRO 21 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 2cum n PRO 21 Cb 0.61 -1.38 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 2cum n PRO 21 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cum n ARG 22 N -0.88 3.69 -4.01 0.54 1.74 -1.26 -4.33 116.66 112.16 2cum n ARG 22 Ca 0.09 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 57.07 2cum n ARG 22 Cb 0.04 -0.99 -0.05 0.00 -1.02 0.00 0.00 32.46 30.45 2cum n ARG 22 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 2cum s THR 23 N -1.98 0.00 -0.27 0.55 -4.23 -1.06 -4.19 115.64 104.45 2cum s THR 23 Ca 0.00 -1.43 -0.09 0.00 -1.18 0.00 0.00 61.69 58.99 2cum s THR 23 Cb 0.00 -2.35 0.12 0.00 1.34 0.00 0.00 72.50 71.61 2cum s THR 23 CO 0.00 0.00 0.59 0.00 -0.54 0.00 0.00 174.62 174.67 2cum s ALA 24 N -3.69 -1.83 -0.18 3.99 0.00 -1.08 -0.63 121.76 118.35 2cum s ALA 24 Ca 0.24 2.12 -0.07 0.00 0.00 0.00 0.00 51.96 54.25 2cum s ALA 24 Cb -0.01 -1.68 -0.04 0.00 0.00 0.00 0.00 23.12 21.39 2cum s ALA 24 CO 0.12 -0.90 0.04 -1.17 0.00 0.00 0.00 175.76 173.85 2cum s LEU 25 N 2.83 3.71 -0.19 0.00 2.96 -1.05 -1.65 118.68 125.28 2cum s LEU 25 Ca -0.04 0.04 -0.04 0.00 -0.22 0.00 0.00 54.13 53.87 2cum s LEU 25 Cb -0.12 -1.93 -0.02 0.00 0.50 0.00 0.00 46.19 44.62 2cum s LEU 25 CO -0.18 0.17 -0.04 -0.76 -1.32 0.00 0.00 176.35 174.23 2cum s LEU 26 N 0.38 3.07 -0.09 -0.68 1.43 -1.13 -0.03 118.68 121.63 2cum s LEU 26 Ca 0.02 -0.27 -0.02 0.00 -1.03 0.00 0.00 54.13 52.83 2cum s LEU 26 Cb -0.13 -1.76 -0.03 0.00 0.03 0.00 0.00 46.19 44.30 2cum s LEU 26 CO 0.01 0.07 0.01 0.42 0.23 0.00 0.00 176.35 177.09 2cum s THR 27 N 0.94 4.37 0.04 5.49 -4.23 -0.89 -2.66 115.64 118.69 2cum s THR 27 Ca 0.00 -0.23 -0.05 0.00 -1.18 0.00 0.00 61.69 60.23 2cum s THR 27 Cb -0.15 -2.84 -0.01 0.00 1.34 0.00 0.00 72.50 70.84 2cum s THR 27 CO 0.01 0.60 0.09 -1.66 -0.54 0.00 0.00 174.62 173.12 2cum s TRP 28 N -0.85 0.21 -0.03 3.99 -2.14 0.69 -2.04 118.94 118.77 2cum s TRP 28 Ca 0.13 -0.52 -0.27 0.00 2.66 0.00 0.00 56.10 58.10 2cum s TRP 28 Cb -0.11 -0.15 -0.03 0.00 -3.10 0.00 0.00 33.47 30.07 2cum s TRP 28 CO 0.02 -0.35 0.88 0.99 -2.66 0.00 0.00 176.95 175.83 2cum s THR 29 N -2.57 4.93 0.12 0.66 2.01 0.72 -4.67 115.64 116.85 2cum s THR 29 Ca -0.05 1.83 -0.30 0.00 0.31 0.00 0.00 61.69 63.47 2cum s THR 29 Cb -0.01 -4.21 -0.06 0.00 0.01 0.00 0.00 72.50 68.22 2cum s THR 29 CO -0.04 0.18 1.03 -1.61 -0.69 0.00 0.00 174.62 173.49 2cum s GLU 30 N 1.02 4.63 1.02 4.92 2.02 -1.26 -3.35 118.70 127.69 2cum s GLU 30 Ca 0.46 1.57 -0.13 0.00 0.02 0.00 0.00 54.97 56.89 2cum s GLU 30 Cb -0.20 -3.35 0.20 0.00 0.10 0.00 0.00 34.13 30.88 2cum s GLU 30 CO 0.24 0.10 1.09 -1.25 0.02 0.00 0.00 175.26 175.46 2cum s PRO 31 N 0.06 0.29 0.18 0.39 0.04 -1.26 -4.93 135.00 129.77 2cum s PRO 31 Ca 0.49 0.47 0.21 0.00 0.04 0.00 0.00 61.00 62.21 2cum s PRO 31 Cb -0.26 -1.72 0.87 0.00 0.04 0.00 0.00 34.50 33.43 2cum s PRO 31 CO 0.31 -2.82 1.63 -0.35 0.04 0.00 0.00 177.00 175.82 2cum n PRO 32 N -4.23 0.14 -4.01 0.56 -0.04 -1.26 -4.53 135.00 121.63 2cum n PRO 32 Ca 0.05 0.38 -0.30 0.00 -0.04 0.00 0.00 63.50 63.58 2cum n PRO 32 Cb 0.57 -1.76 -0.16 0.00 -0.04 0.00 0.00 33.50 32.11 2cum n PRO 32 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2cum s VAL 33 N -3.22 1.60 -0.13 0.52 1.01 -1.26 -5.07 120.40 113.83 2cum s VAL 33 Ca 0.05 -0.77 -0.29 0.00 0.00 0.00 0.00 61.98 60.97 2cum s VAL 33 Cb 0.09 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.86 2cum s VAL 33 CO 0.35 0.35 1.71 -0.60 0.00 0.00 0.00 175.10 176.91 2cum s ARG 34 N 1.45 3.92 0.95 2.72 3.52 -1.26 -4.97 118.95 125.28 2cum s ARG 34 Ca 0.03 1.98 -0.12 0.00 -0.13 0.00 0.00 55.73 57.48 2cum s ARG 34 Cb -0.14 -4.06 0.16 0.00 -1.56 0.00 0.00 34.95 29.35 2cum s ARG 34 CO -0.10 -1.16 1.09 -1.25 -0.81 0.00 0.00 175.30 173.07 2cum s PRO 35 N 4.55 0.86 0.26 5.12 0.04 -1.26 -4.96 135.00 139.61 2cum s PRO 35 Ca 0.76 0.68 0.01 0.00 0.04 0.00 0.00 61.00 62.48 2cum s PRO 35 Cb -0.30 -1.77 0.35 0.00 0.04 0.00 0.00 34.50 32.81 2cum s PRO 35 CO 0.31 -2.48 1.70 0.00 0.04 0.00 0.00 177.00 176.56 2cum h ALA 36 N -1.72 1.04 -2.89 8.56 0.00 -1.51 -3.46 119.26 119.28 2cum h ALA 36 Ca -0.52 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.04 2cum h ALA 36 Cb 1.31 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.96 2cum h ALA 36 CO 0.56 0.58 0.00 0.41 0.00 0.00 0.00 179.25 180.80 2cum n GLY 37 N -0.34 2.59 3.20 0.00 0.00 -1.24 -4.69 105.19 104.71 2cum n GLY 37 Ca -0.00 -0.76 -0.12 0.00 0.00 0.00 0.00 46.02 45.14 2cum n GLY 37 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2cum s TYR 38 N -3.32 -0.45 -0.38 1.61 2.02 -1.14 -3.26 117.35 112.43 2cum s TYR 38 Ca 0.00 1.02 0.03 0.00 -0.37 0.00 0.00 57.07 57.74 2cum s TYR 38 Cb 0.00 0.16 0.11 0.00 -0.40 0.00 0.00 41.96 41.83 2cum s TYR 38 CO 0.00 -0.25 0.13 -1.17 -1.57 0.00 0.00 175.55 172.68 2cum s LEU 39 N 0.88 3.78 -0.36 -1.29 2.96 0.21 -1.36 118.68 123.50 2cum s LEU 39 Ca -0.06 -2.25 -0.23 0.00 -0.22 0.00 0.00 54.13 51.37 2cum s LEU 39 Cb -0.06 -1.36 0.01 0.00 0.50 0.00 0.00 46.19 45.27 2cum s LEU 39 CO -0.06 -0.35 0.78 -0.22 -1.32 0.00 0.00 176.35 175.18 2cum s LEU 40 N 0.78 4.13 -0.36 -0.68 2.96 -1.17 -2.34 118.68 122.00 2cum s LEU 40 Ca 0.13 0.36 -0.09 0.00 -0.22 0.00 0.00 54.13 54.31 2cum s LEU 40 Cb -0.21 -3.02 0.03 0.00 0.50 0.00 0.00 46.19 43.50 2cum s LEU 40 CO -0.10 -0.72 0.17 -0.44 -1.32 0.00 0.00 176.35 173.94 2cum s SER 41 N 1.82 5.57 -0.04 3.68 0.01 -0.40 -2.64 113.70 121.71 2cum s SER 41 Ca 0.31 -1.06 0.04 0.00 1.31 0.00 0.00 55.95 56.56 2cum s SER 41 Cb -0.13 -1.96 -0.00 0.00 0.21 0.00 0.00 66.02 64.13 2cum s SER 41 CO 0.16 -0.37 -0.18 0.72 0.41 0.00 0.00 173.24 173.99 2cum s PHE 42 N 1.49 1.74 0.09 2.43 -0.71 -1.15 -1.23 117.98 120.64 2cum s PHE 42 Ca 0.01 -0.49 -0.20 0.00 -1.04 0.00 0.00 56.93 55.21 2cum s PHE 42 Cb -0.19 -1.17 0.05 0.00 -1.21 0.00 0.00 43.02 40.50 2cum s PHE 42 CO 0.05 -0.16 0.48 -3.38 -1.34 0.00 0.00 175.22 170.87 2cum s HIS 43 N 0.00 -0.34 0.11 3.49 -3.43 -1.14 -2.93 115.29 111.05 2cum s HIS 43 Ca -0.03 0.21 -0.11 0.00 -0.80 0.00 0.00 55.06 54.33 2cum s HIS 43 Cb -0.11 0.33 -0.06 0.00 -1.43 0.00 0.00 32.58 31.31 2cum s HIS 43 CO 0.02 -0.69 0.45 -0.08 -2.00 0.00 0.00 174.74 172.45 2cum s THR 44 N -3.14 5.02 -0.86 -5.38 -1.32 -1.26 -1.83 115.64 106.87 2cum s THR 44 Ca -0.01 0.54 -0.25 0.00 -1.21 0.00 0.00 61.69 60.76 2cum s THR 44 Cb 0.00 -3.67 -0.04 0.00 -1.51 0.00 0.00 72.50 67.28 2cum s THR 44 CO -0.07 0.24 1.93 -2.16 -2.21 0.00 0.00 174.62 172.35 2cum s PRO 45 N -2.03 2.57 0.00 7.08 0.04 -1.26 -2.27 135.00 139.13 2cum s PRO 45 Ca 0.36 -0.17 0.00 0.00 0.04 0.00 0.00 61.00 61.23 2cum s PRO 45 Cb -0.14 -4.97 0.00 0.00 0.04 0.00 0.00 34.50 29.43 2cum s PRO 45 CO 0.19 -3.29 0.00 0.41 0.04 0.00 0.00 177.00 174.35 2cum n GLY 46 N 6.70 0.56 0.00 0.56 0.00 -1.26 -5.10 105.19 106.65 2cum n GLY 46 Ca 0.37 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.39 2cum n GLY 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cum n GLY 47 N 0.00 6.73 1.93 -0.02 0.00 -0.96 -5.16 105.19 107.70 2cum n GLY 47 Ca 0.00 -1.93 -0.14 0.00 0.00 0.00 0.00 46.02 43.95 2cum n GLY 47 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2cum n GLN 48 N 0.00 -0.59 -4.48 1.61 7.27 -1.26 -4.83 117.38 115.10 2cum n GLN 48 Ca 0.00 -1.05 -0.30 0.00 0.07 0.00 0.00 57.00 55.72 2cum n GLN 48 Cb 0.00 -0.66 -0.12 0.00 2.41 0.00 0.00 30.24 31.87 2cum n GLN 48 CO 0.00 0.00 0.00 0.99 0.07 0.00 0.00 177.06 178.12 2cum s THR 49 N -2.38 2.72 -0.08 1.69 2.01 -1.26 -4.19 115.64 114.15 2cum s THR 49 Ca 0.37 -1.40 0.03 0.00 0.31 0.00 0.00 61.69 61.00 2cum s THR 49 Cb -0.01 -2.19 0.01 0.00 0.01 0.00 0.00 72.50 70.31 2cum s THR 49 CO 0.26 0.21 -0.16 -1.58 -0.69 0.00 0.00 174.62 172.66 2cum s GLN 50 N -1.81 2.10 -0.10 4.92 2.00 -1.15 -5.05 119.66 120.57 2cum s GLN 50 Ca 0.16 -0.55 -0.04 0.00 -2.00 0.00 0.00 55.36 52.94 2cum s GLN 50 Cb -0.10 -1.68 -0.04 0.00 0.80 0.00 0.00 33.01 31.99 2cum s GLN 50 CO 0.07 0.06 0.04 -1.21 -0.50 0.00 0.00 175.29 173.75 2cum s GLU 51 N 0.61 3.19 -0.11 1.67 2.02 -1.26 -2.95 118.70 121.87 2cum s GLU 51 Ca -0.15 -0.34 0.01 0.00 0.02 0.00 0.00 54.97 54.51 2cum s GLU 51 Cb -0.16 -2.92 0.02 0.00 0.10 0.00 0.00 34.13 31.16 2cum s GLU 51 CO 0.05 0.67 -0.12 0.42 0.02 0.00 0.00 175.26 176.30 2cum s ILE 52 N -0.77 1.28 -0.33 -1.63 1.01 -1.08 -5.06 121.20 114.62 2cum s ILE 52 Ca 0.12 -0.49 -0.29 0.00 0.00 0.00 0.00 60.65 59.99 2cum s ILE 52 Cb -0.12 -1.21 0.00 0.00 0.01 0.00 0.00 42.46 41.14 2cum s ILE 52 CO 0.02 0.40 1.32 -0.22 0.00 0.00 0.00 174.94 176.47 2cum s LEU 53 N 1.23 3.81 0.19 2.97 0.20 -1.26 -3.05 118.68 122.78 2cum s LEU 53 Ca -0.03 1.11 0.06 0.00 0.69 0.00 0.00 54.13 55.96 2cum s LEU 53 Cb -0.14 -3.54 -0.04 0.00 -0.43 0.00 0.00 46.19 42.04 2cum s LEU 53 CO -0.04 -1.16 0.15 -0.76 -0.29 0.00 0.00 176.35 174.25 2cum s LEU 54 N 4.59 3.79 0.00 -0.68 1.02 -0.46 -5.03 118.68 121.91 2cum s LEU 54 Ca 0.57 -0.18 0.00 0.00 0.02 0.00 0.00 54.13 54.54 2cum s LEU 54 Cb -0.16 -2.38 0.00 0.00 0.02 0.00 0.00 46.19 43.68 2cum s LEU 54 CO 0.25 0.04 0.00 -0.81 0.02 0.00 0.00 176.35 175.85 2cum n PRO 55 N -0.60 -0.24 -3.44 1.29 -0.04 -1.26 -2.88 135.00 127.83 2cum n PRO 55 Ca -0.08 0.00 -0.26 0.00 -0.04 0.00 0.00 63.50 63.11 2cum n PRO 55 Cb 0.56 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.92 2cum n PRO 55 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2cum n GLY 56 N 2.45 3.24 0.00 0.55 0.00 -1.26 -3.01 105.19 107.16 2cum n GLY 56 Ca 0.00 -1.93 0.00 0.00 0.00 0.00 0.00 46.02 44.09 2cum n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cum n GLY 57 N 1.87 0.00 3.27 -0.02 0.00 -1.26 -4.90 105.19 104.14 2cum n GLY 57 Ca 0.25 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.12 2cum n GLY 57 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2cum s ILE 58 N 0.00 0.25 0.00 -0.61 -4.36 -1.26 -5.06 121.20 110.16 2cum s ILE 58 Ca 0.00 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 58.39 2cum s ILE 58 Cb 0.00 -2.55 0.00 0.00 1.25 0.00 0.00 42.46 41.16 2cum s ILE 58 CO 0.00 0.00 0.13 0.35 0.24 0.00 0.00 174.94 175.66 2cum n THR 59 N -0.40 0.00 -3.49 8.37 -2.24 -1.26 -4.80 114.28 110.45 2cum n THR 59 Ca 0.01 -0.46 -0.14 0.00 -2.27 0.00 0.00 64.05 61.19 2cum n THR 59 Cb 0.66 1.02 -0.04 0.00 -2.10 0.00 0.00 70.33 69.87 2cum n THR 59 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 2cum s SER 60 N -0.66 -0.55 -0.00 3.42 0.01 -1.26 -0.22 113.70 114.44 2cum s SER 60 Ca 0.00 0.35 0.01 0.00 1.31 0.00 0.00 55.95 57.62 2cum s SER 60 Cb 0.00 0.50 -0.00 0.00 0.21 0.00 0.00 66.02 66.73 2cum s SER 60 CO 0.00 -0.68 -0.04 -2.28 0.41 0.00 0.00 173.24 170.65 2cum s HIS 61 N -2.24 0.36 -0.19 2.43 2.46 -1.09 -4.99 115.29 112.03 2cum s HIS 61 Ca -0.04 -0.07 -0.22 0.00 0.47 0.00 0.00 55.06 55.21 2cum s HIS 61 Cb -0.01 -0.23 -0.02 0.00 -0.13 0.00 0.00 32.58 32.19 2cum s HIS 61 CO -0.01 -0.01 0.67 -1.14 -2.47 0.00 0.00 174.74 171.79 2cum s GLN 62 N -0.08 4.23 -0.13 2.88 2.00 -1.26 -2.85 119.66 124.44 2cum s GLN 62 Ca 0.01 0.70 -0.07 0.00 -2.00 0.00 0.00 55.36 54.01 2cum s GLN 62 Cb -0.02 -3.57 -0.04 0.00 0.80 0.00 0.00 33.01 30.18 2cum s GLN 62 CO -0.00 -0.25 0.10 -0.51 -0.50 0.00 0.00 175.29 174.13 2cum s LEU 63 N 1.93 4.13 0.27 3.68 1.43 -0.66 -5.00 118.68 124.47 2cum s LEU 63 Ca 0.31 0.32 0.11 0.00 -1.03 0.00 0.00 54.13 53.84 2cum s LEU 63 Cb -0.16 -2.01 -0.05 0.00 0.03 0.00 0.00 46.19 44.00 2cum s LEU 63 CO 0.11 0.34 -0.19 -0.76 0.23 0.00 0.00 176.35 176.07 2cum s LEU 64 N -0.61 2.59 -0.17 1.79 2.01 -1.26 -2.62 118.68 120.41 2cum s LEU 64 Ca 0.12 -1.03 -0.01 0.00 0.01 0.00 0.00 54.13 53.22 2cum s LEU 64 Cb -0.12 -1.05 0.00 0.00 0.01 0.00 0.00 46.19 45.03 2cum s LEU 64 CO 0.02 0.01 0.17 0.61 1.01 0.00 0.00 176.35 178.18 2cum n GLY 65 N -0.60 -0.63 3.25 -3.19 0.00 -1.26 -5.05 105.19 97.71 2cum n GLY 65 Ca -0.05 0.05 -0.16 0.00 0.00 0.00 0.00 46.02 45.85 2cum n GLY 65 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2cum s LEU 66 N -2.20 2.46 0.15 0.99 1.43 -1.26 -5.10 118.68 115.15 2cum s LEU 66 Ca 0.02 -0.90 -0.05 0.00 -1.03 0.00 0.00 54.13 52.17 2cum s LEU 66 Cb -0.01 -0.47 -0.06 0.00 0.03 0.00 0.00 46.19 45.69 2cum s LEU 66 CO 0.19 -0.22 0.39 -0.36 0.23 0.00 0.00 176.35 176.59 2cum s PHE 67 N -2.64 3.47 -0.07 0.29 0.08 -1.26 -4.75 117.98 113.10 2cum s PHE 67 Ca 0.12 0.56 -0.30 0.00 0.12 0.00 0.00 56.93 57.44 2cum s PHE 67 Cb -0.02 -2.01 -0.05 0.00 -0.57 0.00 0.00 43.02 40.37 2cum s PHE 67 CO 0.02 0.41 1.51 -1.25 -0.10 0.00 0.00 175.22 175.81 2cum s PRO 68 N -2.73 4.21 -1.29 0.24 0.04 -1.26 -2.87 135.00 131.35 2cum s PRO 68 Ca 0.41 2.02 -0.07 0.00 0.04 0.00 0.00 61.00 63.40 2cum s PRO 68 Cb -0.12 -3.84 0.01 0.00 0.04 0.00 0.00 34.50 30.59 2cum s PRO 68 CO 0.25 -0.76 0.86 0.45 0.04 0.00 0.00 177.00 177.85 2cum n SER 69 N 6.61 -5.84 -4.20 6.66 2.88 -0.37 -4.98 113.62 114.38 2cum n SER 69 Ca 0.16 -0.40 -0.34 0.00 -1.33 0.00 0.00 58.87 56.96 2cum n SER 69 Cb 0.43 -4.53 -0.15 0.00 -0.75 0.00 0.00 64.21 59.21 2cum n SER 69 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2cum s THR 70 N -3.22 2.69 0.41 2.46 2.01 -1.14 -4.81 115.64 114.04 2cum s THR 70 Ca 0.43 -0.81 -0.25 0.00 0.31 0.00 0.00 61.69 61.36 2cum s THR 70 Cb -0.19 -2.22 -0.08 0.00 0.01 0.00 0.00 72.50 70.01 2cum s THR 70 CO 0.53 0.42 1.26 -0.55 -0.69 0.00 0.00 174.62 175.59 2cum s SER 71 N 1.36 6.31 0.11 3.53 0.15 -1.26 -3.78 113.70 120.12 2cum s SER 71 Ca 0.04 2.57 0.04 0.00 0.70 0.00 0.00 55.95 59.29 2cum s SER 71 Cb -0.14 -2.63 -0.04 0.00 -1.71 0.00 0.00 66.02 61.50 2cum s SER 71 CO -0.08 -0.84 -0.10 -0.31 1.20 0.00 0.00 173.24 173.11 2cum s TYR 72 N -1.31 1.10 -0.31 3.44 2.02 -0.90 -4.10 117.35 117.29 2cum s TYR 72 Ca 0.58 -0.69 0.03 0.00 -0.37 0.00 0.00 57.07 56.62 2cum s TYR 72 Cb -0.36 -0.59 0.09 0.00 -0.40 0.00 0.00 41.96 40.69 2cum s TYR 72 CO 0.46 0.01 0.00 1.21 -1.57 0.00 0.00 175.55 175.66 2cum s ASN 73 N -2.63 4.57 0.25 2.29 2.47 -0.76 -3.08 114.94 118.05 2cum s ASN 73 Ca 0.08 -1.85 0.02 0.00 0.42 0.00 0.00 52.86 51.53 2cum s ASN 73 Cb -0.01 -1.52 -0.03 0.00 -1.45 0.00 0.00 41.25 38.23 2cum s ASN 73 CO -0.00 -0.32 0.41 0.00 -3.72 0.00 0.00 177.10 173.47 2cum s ALA 74 N 1.04 3.84 -0.18 1.71 0.00 -1.22 -2.87 121.76 124.08 2cum s ALA 74 Ca 0.04 -1.03 -0.08 0.00 0.00 0.00 0.00 51.96 50.90 2cum s ALA 74 Cb -0.19 -1.91 0.07 0.00 0.00 0.00 0.00 23.12 21.10 2cum s ALA 74 CO -0.08 0.24 0.41 0.50 0.00 0.00 0.00 175.76 176.83 2cum s ARG 75 N -3.85 0.35 -0.46 0.00 3.52 -0.37 -3.20 118.95 114.94 2cum s ARG 75 Ca 0.37 0.91 -0.15 0.00 -0.13 0.00 0.00 55.73 56.73 2cum s ARG 75 Cb -0.10 0.15 0.07 0.00 -1.56 0.00 0.00 34.95 33.51 2cum s ARG 75 CO 0.31 -0.21 0.38 -1.17 -0.81 0.00 0.00 175.30 173.80 2cum s LEU 76 N 2.04 5.54 -0.27 -0.88 2.96 -1.22 -1.27 118.68 125.57 2cum s LEU 76 Ca -0.05 -1.28 0.01 0.00 -0.22 0.00 0.00 54.13 52.59 2cum s LEU 76 Cb -0.10 -2.17 0.05 0.00 0.50 0.00 0.00 46.19 44.47 2cum s LEU 76 CO -0.13 -0.62 -0.07 -1.58 -1.32 0.00 0.00 176.35 172.63 2cum s GLN 77 N 1.64 2.34 0.06 1.98 0.74 -0.99 -3.67 119.66 121.76 2cum s GLN 77 Ca 0.04 -1.30 -0.20 0.00 0.05 0.00 0.00 55.36 53.95 2cum s GLN 77 Cb -0.24 -2.99 -0.06 0.00 1.10 0.00 0.00 33.01 30.82 2cum s GLN 77 CO 0.07 -0.58 0.58 0.00 -0.55 0.00 0.00 175.29 174.82 2cum s ALA 78 N 1.16 3.56 -0.35 1.58 0.00 -1.26 -0.62 121.76 125.83 2cum s ALA 78 Ca -0.07 0.05 -0.27 0.00 0.00 0.00 0.00 51.96 51.66 2cum s ALA 78 Cb -0.20 -2.68 0.02 0.00 0.00 0.00 0.00 23.12 20.26 2cum s ALA 78 CO -0.04 0.33 0.99 -1.64 0.00 0.00 0.00 175.76 175.40 2cum s MET 79 N -0.86 3.93 -0.35 0.00 1.00 -1.20 -4.21 119.30 117.62 2cum s MET 79 Ca 0.30 0.78 -0.00 0.00 0.00 0.00 0.00 55.69 56.76 2cum s MET 79 Cb -0.19 -3.78 0.09 0.00 0.00 0.00 0.00 34.83 30.95 2cum s MET 79 CO 0.19 -0.94 0.08 -1.58 0.00 0.00 0.00 175.02 172.78 2cum s TRP 80 N 3.57 3.54 0.00 -0.03 0.51 -0.97 -1.14 118.94 124.42 2cum s TRP 80 Ca 0.41 -2.45 0.00 0.00 -2.12 0.00 0.00 56.10 51.94 2cum s TRP 80 Cb -0.12 -2.76 0.00 0.00 -0.81 0.00 0.00 33.47 29.78 2cum s TRP 80 CO 0.18 -0.92 0.00 0.41 -0.51 0.00 0.00 176.95 176.11 2cum n GLY 81 N 4.49 2.46 2.15 0.98 0.00 -1.26 0.21 105.19 114.22 2cum n GLY 81 Ca -0.04 0.08 -0.24 0.00 0.00 0.00 0.00 46.02 45.82 2cum n GLY 81 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2cum n GLN 82 N 13.94 2.15 -3.67 1.61 6.02 -1.26 -4.88 117.38 131.29 2cum n GLN 82 Ca 0.00 -2.16 -0.10 0.00 -0.01 0.00 0.00 57.00 54.73 2cum n GLN 82 Cb 0.00 -1.89 -0.04 0.00 1.02 0.00 0.00 30.24 29.33 2cum n GLN 82 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2cum s SER 83 N -0.25 -0.25 -0.45 1.08 0.01 0.13 -5.12 113.70 108.84 2cum s SER 83 Ca 0.45 -0.38 0.03 0.00 1.31 0.00 0.00 55.95 57.35 2cum s SER 83 Cb 0.33 0.52 0.15 0.00 0.21 0.00 0.00 66.02 67.23 2cum s SER 83 CO -0.07 -0.93 0.29 -0.76 0.41 0.00 0.00 173.24 172.18 2cum s LEU 84 N -2.83 2.35 0.67 2.44 1.43 -1.26 -2.28 118.68 119.19 2cum s LEU 84 Ca 0.06 -2.82 -0.17 0.00 -1.03 0.00 0.00 54.13 50.16 2cum s LEU 84 Cb 0.01 -0.85 -0.12 0.00 0.03 0.00 0.00 46.19 45.26 2cum s LEU 84 CO -0.08 -0.23 -0.06 0.18 0.23 0.00 0.00 176.35 176.39 2cum n LEU 85 N 3.25 -2.72 -4.61 1.79 4.77 -1.26 -4.79 117.00 113.43 2cum n LEU 85 Ca 0.16 0.54 -0.43 0.00 -0.03 0.00 0.00 56.01 56.25 2cum n LEU 85 Cb 0.38 -0.95 -0.03 0.00 -2.33 0.00 0.00 43.42 40.50 2cum n LEU 85 CO 0.19 -4.51 1.42 -2.16 -1.33 0.00 0.00 177.39 171.00 2cum s PRO 86 N -1.75 3.58 0.97 3.23 0.04 -1.26 -4.74 135.00 135.06 2cum s PRO 86 Ca 0.56 1.47 -0.12 0.00 0.04 0.00 0.00 61.00 62.95 2cum s PRO 86 Cb -0.39 -4.10 0.17 0.00 0.04 0.00 0.00 34.50 30.22 2cum s PRO 86 CO 0.67 -1.56 1.09 -1.25 0.04 0.00 0.00 177.00 175.99 2cum s PRO 87 N 5.12 0.70 -0.18 0.56 0.04 -1.26 -4.88 135.00 135.09 2cum s PRO 87 Ca 0.74 0.61 -0.04 0.00 0.04 0.00 0.00 61.00 62.35 2cum s PRO 87 Cb -0.22 -1.76 -0.02 0.00 0.04 0.00 0.00 34.50 32.54 2cum s PRO 87 CO 0.32 -2.57 -0.04 0.14 0.04 0.00 0.00 177.00 174.88 2cum s VAL 88 N -2.96 3.62 -0.17 -0.36 -7.23 -1.24 -4.93 120.40 107.13 2cum s VAL 88 Ca 0.65 -0.43 -0.08 0.00 -1.81 0.00 0.00 61.98 60.30 2cum s VAL 88 Cb -0.18 -2.61 -0.04 0.00 0.56 0.00 0.00 36.38 34.10 2cum s VAL 88 CO 0.57 0.46 0.11 -0.94 -0.31 0.00 0.00 175.10 174.99 2cum s SER 89 N 0.89 6.04 -0.04 4.85 1.04 -1.26 -3.46 113.70 121.75 2cum s SER 89 Ca -0.01 0.25 -0.03 0.00 0.48 0.00 0.00 55.95 56.64 2cum s SER 89 Cb -0.15 -2.01 0.02 0.00 0.10 0.00 0.00 66.02 63.98 2cum s SER 89 CO 0.01 0.25 0.11 0.28 0.98 0.00 0.00 173.24 174.87 2cum s THR 90 N -0.08 -0.02 0.05 2.02 -1.32 -1.19 -5.04 115.64 110.05 2cum s THR 90 Ca 0.09 0.07 -0.09 0.00 -1.21 0.00 0.00 61.69 60.55 2cum s THR 90 Cb -0.12 -0.17 -0.05 0.00 -1.51 0.00 0.00 72.50 70.65 2cum s THR 90 CO 0.00 0.03 0.36 -0.94 -2.21 0.00 0.00 174.62 171.86 2cum s SER 91 N 0.48 6.60 -0.13 8.08 1.04 -1.26 -3.39 113.70 125.12 2cum s SER 91 Ca -0.04 0.73 -0.13 0.00 0.48 0.00 0.00 55.95 57.00 2cum s SER 91 Cb -0.05 -2.15 0.03 0.00 0.10 0.00 0.00 66.02 63.95 2cum s SER 91 CO -0.02 0.20 0.36 0.72 0.98 0.00 0.00 173.24 175.48 2cum s PHE 92 N -1.35 -0.39 -0.11 5.02 -0.71 -1.18 -4.94 117.98 114.31 2cum s PHE 92 Ca 0.31 0.94 -0.04 0.00 -1.04 0.00 0.00 56.93 57.10 2cum s PHE 92 Cb -0.14 0.13 -0.04 0.00 -1.21 0.00 0.00 43.02 41.77 2cum s PHE 92 CO 0.17 -0.20 0.04 0.99 -1.34 0.00 0.00 175.22 174.89 2cum s THR 93 N 0.15 4.63 0.42 -4.49 2.01 -1.26 -2.12 115.64 114.97 2cum s THR 93 Ca -0.00 -0.12 -0.16 0.00 0.31 0.00 0.00 61.69 61.72 2cum s THR 93 Cb -0.03 -2.99 -0.09 0.00 0.01 0.00 0.00 72.50 69.41 2cum s THR 93 CO 0.01 0.58 0.86 0.42 -0.69 0.00 0.00 174.62 175.79 2cum s THR 94 N -0.62 4.60 0.00 -0.82 -4.23 -1.25 -4.87 115.64 108.45 2cum s THR 94 Ca 0.11 1.06 0.00 0.00 -1.18 0.00 0.00 61.69 61.68 2cum s THR 94 Cb -0.12 -3.67 0.00 0.00 1.34 0.00 0.00 72.50 70.06 2cum s THR 94 CO 0.02 -0.43 0.00 0.61 -0.54 0.00 0.00 174.62 174.28 2cum n GLY 95 N -0.97 -2.48 3.61 3.99 0.00 -1.26 -2.66 105.19 105.42 2cum n GLY 95 Ca 0.05 -1.40 -0.28 0.00 0.00 0.00 0.00 46.02 44.38 2cum n GLY 95 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2cum s GLY 96 N -1.89 1.77 -1.16 -0.02 0.00 -1.26 -1.24 107.32 103.52 2cum s GLY 96 Ca 0.00 -1.32 -0.21 0.00 0.00 0.00 0.00 44.72 43.19 2cum s GLY 96 CO 0.00 -1.32 1.76 1.08 0.00 0.00 0.00 173.10 174.62 2cum s LEU 97 N -2.55 3.48 -0.24 0.66 1.43 -1.26 -4.74 118.68 115.45 2cum s LEU 97 Ca 0.24 -1.82 -0.26 0.00 -1.03 0.00 0.00 54.13 51.26 2cum s LEU 97 Cb -0.10 -2.58 0.08 0.00 0.03 0.00 0.00 46.19 43.62 2cum s LEU 97 CO 0.16 -1.94 0.77 -0.60 0.23 0.00 0.00 176.35 174.97 2cum s ARG 98 N 5.31 0.81 -0.19 1.70 3.52 -1.26 -5.13 118.95 123.72 2cum s ARG 98 Ca 0.58 0.82 -0.29 0.00 -0.13 0.00 0.00 55.73 56.71 2cum s ARG 98 Cb 0.01 0.39 -0.03 0.00 -1.56 0.00 0.00 34.95 33.76 2cum s ARG 98 CO 0.05 -0.12 1.63 0.42 -0.81 0.00 0.00 175.30 176.46 2cum s ILE 99 N 0.12 3.68 -0.29 4.11 1.09 -1.26 -4.95 121.20 123.70 2cum s ILE 99 Ca -0.01 0.77 -0.16 0.00 -1.10 0.00 0.00 60.65 60.16 2cum s ILE 99 Cb -0.04 -3.65 0.13 0.00 -1.06 0.00 0.00 42.46 37.83 2cum s ILE 99 CO 0.01 -0.24 0.89 -0.55 -0.10 0.00 0.00 174.94 174.95 2cum s SER 100 N 4.10 -0.65 0.06 3.58 0.15 -1.26 -5.18 113.70 114.50 2cum s SER 100 Ca 0.72 1.02 -0.05 0.00 0.70 0.00 0.00 55.95 58.34 2cum s SER 100 Cb -0.26 1.35 0.02 0.00 -1.71 0.00 0.00 66.02 65.41 2cum s SER 100 CO 0.29 -0.16 0.23 0.61 1.20 0.00 0.00 173.24 175.41 2cum n GLY 101 N 4.06 1.33 2.04 9.45 0.00 -1.26 -5.18 105.19 115.63 2cum n GLY 101 Ca -0.18 -1.00 -0.17 0.00 0.00 0.00 0.00 46.02 44.66 2cum n GLY 101 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cum n PRO 102 N -0.16 -2.27 -4.39 1.61 -0.04 -1.26 -5.09 135.00 123.40 2cum n PRO 102 Ca -0.01 -1.02 -0.26 0.00 -0.04 0.00 0.00 63.50 62.17 2cum n PRO 102 Cb 0.14 -0.95 -0.09 0.00 -0.04 0.00 0.00 33.50 32.55 2cum n PRO 102 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2cum s SER 103 N -3.22 4.11 1.00 3.54 0.01 -1.26 -5.12 113.70 112.76 2cum s SER 103 Ca 0.41 -1.20 -0.13 0.00 1.31 0.00 0.00 55.95 56.34 2cum s SER 103 Cb -0.04 -0.45 0.09 0.00 0.21 0.00 0.00 66.02 65.84 2cum s SER 103 CO 0.32 -0.44 0.53 -1.20 0.41 0.00 0.00 173.24 172.86 2cum n SER 104 N -1.05 -1.64 0.00 2.44 7.64 -1.26 -5.36 113.62 114.39 2cum n SER 104 Ca -0.03 0.22 0.00 0.00 1.01 0.00 0.00 58.87 60.07 2cum n SER 104 Cb 0.65 -1.22 0.00 0.00 -1.01 0.00 0.00 64.21 62.63 2cum n SER 104 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64