#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 2.33 0.02 1.61 0.15 -1.26 -5.13 113.70 111.43 2cum s SER 2 Ca 0.00 -0.41 -0.17 0.00 0.70 0.00 0.00 55.95 56.07 2cum s SER 2 Cb 0.00 -1.06 -0.06 0.00 -1.71 0.00 0.00 66.02 63.19 2cum s SER 2 CO 0.00 0.05 0.47 -0.94 1.20 0.00 0.00 173.24 174.03 2cum s SER 3 N 0.73 6.90 -0.02 5.45 1.04 -1.26 -4.80 113.70 121.75 2cum s SER 3 Ca -0.12 1.07 -0.02 0.00 0.48 0.00 0.00 55.95 57.36 2cum s SER 3 Cb -0.16 -2.29 0.01 0.00 0.10 0.00 0.00 66.02 63.67 2cum s SER 3 CO 0.03 0.28 0.03 0.61 0.98 0.00 0.00 173.24 175.17 2cum n GLY 4 N 1.89 -4.20 0.22 7.32 0.00 -1.26 -4.96 105.19 104.21 2cum n GLY 4 Ca -0.12 -0.03 -0.12 0.00 0.00 0.00 0.00 46.02 45.74 2cum n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2cum h SER 5 N 1.98 -0.41 -4.19 1.61 0.02 -2.06 -3.45 113.55 107.05 2cum h SER 5 Ca -0.07 -0.15 -0.53 0.00 -0.84 0.00 0.00 61.79 60.20 2cum h SER 5 Cb 0.16 0.11 0.15 0.00 0.14 0.00 0.00 62.40 62.95 2cum h SER 5 CO 0.00 0.00 0.37 -0.55 -1.14 0.00 0.00 176.83 175.51 2cum s SER 6 N -5.03 4.26 -1.14 3.07 0.15 -1.26 -4.94 113.70 108.82 2cum s SER 6 Ca -0.13 2.25 -0.07 0.00 0.70 0.00 0.00 55.95 58.70 2cum s SER 6 Cb 0.02 -2.58 0.26 0.00 -1.71 0.00 0.00 66.02 62.01 2cum s SER 6 CO 0.48 -2.21 1.45 0.61 1.20 0.00 0.00 173.24 174.76 2cum n GLY 7 N 0.14 4.67 3.79 9.45 0.00 -1.26 -5.02 105.19 116.96 2cum n GLY 7 Ca 0.13 -2.49 -0.29 0.00 0.00 0.00 0.00 46.02 43.37 2cum n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2cum s LEU 8 N -1.52 2.02 -0.14 0.99 2.01 -1.26 -5.01 118.68 115.77 2cum s LEU 8 Ca 0.34 0.95 -0.11 0.00 0.01 0.00 0.00 54.13 55.31 2cum s LEU 8 Cb 0.01 -3.27 0.04 0.00 0.01 0.00 0.00 46.19 42.98 2cum s LEU 8 CO 0.03 -2.55 0.36 -1.61 1.01 0.00 0.00 176.35 173.59 2cum s GLU 9 N -5.29 0.40 0.11 1.70 0.41 -1.26 -5.10 118.70 109.66 2cum s GLU 9 Ca 0.64 0.55 0.02 0.00 -0.41 0.00 0.00 54.97 55.77 2cum s GLU 9 Cb -0.15 0.14 -0.04 0.00 -1.78 0.00 0.00 34.13 32.30 2cum s GLU 9 CO 0.53 -0.08 0.20 0.00 -0.49 0.00 0.00 175.26 175.42 2cum s ALA 10 N 0.49 3.85 0.78 5.21 0.00 -1.26 -4.74 121.76 126.09 2cum s ALA 10 Ca -0.02 -0.99 -0.11 0.00 0.00 0.00 0.00 51.96 50.84 2cum s ALA 10 Cb -0.04 -1.67 0.06 0.00 0.00 0.00 0.00 23.12 21.47 2cum s ALA 10 CO -0.03 0.67 1.09 -1.25 0.00 0.00 0.00 175.76 176.25 2cum s PRO 11 N -2.82 2.16 0.36 0.00 0.04 -1.26 -4.68 135.00 128.81 2cum s PRO 11 Ca 0.33 1.14 -0.03 0.00 0.04 0.00 0.00 61.00 62.48 2cum s PRO 11 Cb -0.12 -1.89 0.01 0.00 0.04 0.00 0.00 34.50 32.54 2cum s PRO 11 CO 0.26 -1.70 0.51 -0.98 0.04 0.00 0.00 177.00 175.13 2cum s ARG 12 N -4.91 1.99 -0.70 4.56 3.03 -1.10 -4.92 118.95 116.90 2cum s ARG 12 Ca 0.61 -1.77 -0.03 0.00 2.03 0.00 0.00 55.73 56.58 2cum s ARG 12 Cb -0.17 0.46 0.00 0.00 -1.03 0.00 0.00 34.95 34.21 2cum s ARG 12 CO 0.56 -0.84 0.60 -3.47 -1.13 0.00 0.00 175.30 171.02 2cum n ASP 13 N -1.51 -3.33 -4.48 -2.89 2.03 -1.26 0.88 116.55 105.99 2cum n ASP 13 Ca 0.00 -0.31 -0.43 0.00 0.52 0.00 0.00 54.79 54.57 2cum n ASP 13 Cb 0.61 -2.97 -0.06 0.00 -0.72 0.00 0.00 41.12 37.98 2cum n ASP 13 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 2cum s LEU 14 N -4.39 4.68 -0.05 -2.67 2.96 -1.26 -3.99 118.68 113.97 2cum s LEU 14 Ca 0.18 -0.67 -0.03 0.00 -0.22 0.00 0.00 54.13 53.38 2cum s LEU 14 Cb -0.08 -2.59 0.02 0.00 0.50 0.00 0.00 46.19 44.04 2cum s LEU 14 CO 0.39 -0.95 0.12 -0.70 -1.32 0.00 0.00 176.35 173.90 2cum s GLU 15 N 2.96 0.11 0.29 1.98 2.56 -1.13 -4.90 118.70 120.58 2cum s GLU 15 Ca 0.20 0.21 -0.30 0.00 0.00 0.00 0.00 54.97 55.09 2cum s GLU 15 Cb -0.17 -0.02 -0.11 0.00 2.00 0.00 0.00 34.13 35.84 2cum s GLU 15 CO 0.15 -0.06 1.57 0.00 -0.56 0.00 0.00 175.26 176.35 2cum s ALA 16 N 0.40 3.72 0.16 6.30 0.00 -1.26 -3.48 121.76 127.60 2cum s ALA 16 Ca -0.03 1.54 -0.01 0.00 0.00 0.00 0.00 51.96 53.46 2cum s ALA 16 Cb -0.04 -3.63 -0.04 0.00 0.00 0.00 0.00 23.12 19.40 2cum s ALA 16 CO -0.02 -0.95 0.08 0.15 0.00 0.00 0.00 175.76 175.02 2cum s LYS 17 N -0.58 1.02 -1.47 0.00 1.02 0.82 -4.85 119.74 115.71 2cum s LYS 17 Ca 0.62 -1.51 -0.19 0.00 0.02 0.00 0.00 55.97 54.92 2cum s LYS 17 Cb -0.47 0.22 0.19 0.00 -0.52 0.00 0.00 37.83 37.25 2cum s LYS 17 CO 0.48 -0.29 0.47 0.39 -0.92 0.00 0.00 175.35 175.47 2cum n GLU 18 N -0.16 -1.25 -2.07 1.68 -0.58 -1.26 -1.80 120.64 115.20 2cum n GLU 18 Ca -0.03 0.11 -0.40 0.00 -0.42 0.00 0.00 57.16 56.42 2cum n GLU 18 Cb 0.64 -4.68 -0.01 0.00 -0.57 0.00 0.00 31.44 26.83 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 -2.97 2.66 0.10 2.62 1.01 -1.26 -3.89 120.40 118.67 2cum s VAL 19 Ca 0.65 0.60 -0.10 0.00 0.00 0.00 0.00 61.98 63.12 2cum s VAL 19 Cb -0.38 -3.36 0.01 0.00 0.00 0.00 0.00 36.38 32.65 2cum s VAL 19 CO 0.80 0.10 0.25 0.42 0.00 0.00 0.00 175.10 176.66 2cum s THR 20 N -1.25 0.12 -2.00 3.92 -4.23 0.97 -4.78 115.64 108.39 2cum s THR 20 Ca 0.55 -1.06 0.12 0.00 -1.18 0.00 0.00 61.69 60.13 2cum s THR 20 Cb -0.38 -1.35 0.33 0.00 1.34 0.00 0.00 72.50 72.45 2cum s THR 20 CO 0.49 -0.54 1.13 -0.81 -0.54 0.00 0.00 174.62 174.36 2cum n PRO 21 N -0.11 0.49 0.00 3.99 -0.04 -1.26 -3.16 135.00 134.89 2cum n PRO 21 Ca -0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.31 2cum n PRO 21 Cb 0.63 -1.38 0.00 0.00 -0.04 0.00 0.00 33.50 32.71 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 0.35 -4.32 0.54 1.74 -1.26 -3.50 116.66 109.33 2cum n ARG 22 Ca 0.09 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.97 2cum n ARG 22 Cb 0.04 -0.80 -0.08 0.00 -1.02 0.00 0.00 32.46 30.59 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 -1.61 0.13 -0.27 0.55 -4.23 -1.19 -3.09 115.64 105.93 2cum s THR 23 Ca 0.00 -2.00 -0.24 0.00 -1.18 0.00 0.00 61.69 58.27 2cum s THR 23 Cb 0.00 -2.47 0.09 0.00 1.34 0.00 0.00 72.50 71.46 2cum s THR 23 CO 0.00 0.00 0.81 0.00 -0.54 0.00 0.00 174.62 174.89 2cum s ALA 24 N -3.48 -1.86 -0.12 3.99 0.00 -1.23 -0.02 121.76 119.04 2cum s ALA 24 Ca 0.37 2.03 -0.01 0.00 0.00 0.00 0.00 51.96 54.36 2cum s ALA 24 Cb 0.03 -1.29 -0.02 0.00 0.00 0.00 0.00 23.12 21.83 2cum s ALA 24 CO 0.23 -0.32 -0.10 -1.17 0.00 0.00 0.00 175.76 174.40 2cum s LEU 25 N 0.50 2.90 -0.33 0.00 2.96 -0.74 -1.45 118.68 122.52 2cum s LEU 25 Ca -0.00 -0.23 -0.02 0.00 -0.22 0.00 0.00 54.13 53.66 2cum s LEU 25 Cb -0.05 -1.66 0.07 0.00 0.50 0.00 0.00 46.19 45.05 2cum s LEU 25 CO -0.04 0.21 0.06 -0.76 -1.32 0.00 0.00 176.35 174.50 2cum s LEU 26 N 0.11 4.30 -0.02 -0.68 1.43 -1.15 -0.13 118.68 122.54 2cum s LEU 26 Ca -0.04 -1.50 -0.14 0.00 -1.03 0.00 0.00 54.13 51.41 2cum s LEU 26 Cb -0.14 -1.74 -0.05 0.00 0.03 0.00 0.00 46.19 44.28 2cum s LEU 26 CO 0.04 -0.34 0.39 0.42 0.23 0.00 0.00 176.35 177.09 2cum s THR 27 N 1.21 5.08 0.30 5.49 -4.23 -1.23 -3.28 115.64 118.98 2cum s THR 27 Ca -0.01 0.78 -0.02 0.00 -1.18 0.00 0.00 61.69 61.26 2cum s THR 27 Cb -0.20 -3.69 -0.01 0.00 1.34 0.00 0.00 72.50 69.94 2cum s THR 27 CO -0.02 0.57 0.38 -1.66 -0.54 0.00 0.00 174.62 173.36 2cum s TRP 28 N -1.00 1.08 -0.09 3.99 -2.14 0.79 -2.84 118.94 118.74 2cum s TRP 28 Ca 0.23 -1.28 -0.02 0.00 2.66 0.00 0.00 56.10 57.69 2cum s TRP 28 Cb -0.16 -0.23 -0.03 0.00 -3.10 0.00 0.00 33.47 29.95 2cum s TRP 28 CO 0.12 -0.99 -0.01 0.99 -2.66 0.00 0.00 176.95 174.41 2cum s THR 29 N -3.46 4.22 -0.11 0.66 2.01 0.25 -4.64 115.64 114.58 2cum s THR 29 Ca 0.32 -0.28 -0.08 0.00 0.31 0.00 0.00 61.69 61.97 2cum s THR 29 Cb 0.01 -2.77 -0.04 0.00 0.01 0.00 0.00 72.50 69.71 2cum s THR 29 CO 0.18 0.60 0.17 -1.61 -0.69 0.00 0.00 174.62 173.27 2cum s GLU 30 N -0.80 3.53 0.98 4.92 2.02 -1.26 -2.71 118.70 125.37 2cum s GLU 30 Ca 0.12 -0.07 -0.12 0.00 0.02 0.00 0.00 54.97 54.92 2cum s GLU 30 Cb -0.11 -3.20 0.18 0.00 0.10 0.00 0.00 34.13 31.09 2cum s GLU 30 CO 0.02 0.75 1.09 -1.25 0.02 0.00 0.00 175.26 175.89 2cum s PRO 31 N -0.97 0.58 0.00 0.39 0.04 -1.26 -4.92 135.00 128.86 2cum s PRO 31 Ca 0.16 0.57 0.14 0.00 0.04 0.00 0.00 61.00 61.92 2cum s PRO 31 Cb -0.13 -1.75 0.64 0.00 0.04 0.00 0.00 34.50 33.31 2cum s PRO 31 CO 0.05 -2.64 1.44 -0.35 0.04 0.00 0.00 177.00 175.54 2cum n PRO 32 N -4.12 0.05 -3.73 0.56 -0.04 -1.26 -4.06 135.00 122.40 2cum n PRO 32 Ca 0.06 0.23 -0.33 0.00 -0.04 0.00 0.00 63.50 63.41 2cum n PRO 32 Cb 0.57 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.44 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 -2.90 3.80 -0.46 0.52 1.01 -1.26 -5.05 120.40 116.06 2cum s VAL 33 Ca 0.09 -3.89 -0.42 0.00 0.00 0.00 0.00 61.98 57.75 2cum s VAL 33 Cb 0.09 -3.41 -0.18 0.00 0.00 0.00 0.00 36.38 32.88 2cum s VAL 33 CO 0.25 -1.03 1.62 -1.14 0.00 0.00 0.00 175.10 174.80 2cum n ARG 34 N 2.35 0.00 -1.19 2.72 0.63 -1.26 -4.88 116.66 115.03 2cum n ARG 34 Ca 0.19 0.00 -0.29 0.00 -0.92 0.00 0.00 57.85 56.83 2cum n ARG 34 Cb 0.36 -1.38 0.15 0.00 0.45 0.00 0.00 32.46 32.05 2cum n ARG 34 CO 0.00 0.00 0.00 -1.25 -2.51 0.00 0.00 177.63 173.87 2cum s PRO 35 N 3.62 0.90 0.06 -0.14 0.04 -1.26 -4.99 135.00 133.23 2cum s PRO 35 Ca 1.01 0.68 -0.16 0.00 0.04 0.00 0.00 61.00 62.57 2cum s PRO 35 Cb -1.38 -1.78 -0.21 0.00 0.04 0.00 0.00 34.50 31.17 2cum s PRO 35 CO 0.71 -2.45 1.19 0.00 0.04 0.00 0.00 177.00 176.49 2cum h ALA 36 N -1.70 0.15 -2.99 8.56 0.00 -1.75 -3.46 119.26 118.07 2cum h ALA 36 Ca -0.52 -0.62 0.02 0.00 0.00 0.00 0.00 54.91 53.79 2cum h ALA 36 Cb 1.30 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 19.09 2cum h ALA 36 CO 0.56 0.56 0.22 0.20 0.00 0.00 0.00 179.25 180.79 2cum s GLY 37 N -4.16 0.18 0.01 0.00 0.00 -1.25 -4.83 107.32 97.27 2cum s GLY 37 Ca -0.11 -0.56 0.02 0.00 0.00 0.00 0.00 44.72 44.07 2cum s GLY 37 CO 0.88 -0.24 -0.08 -0.19 0.00 0.00 0.00 173.10 173.48 2cum s TYR 38 N -3.23 0.69 -0.40 1.90 2.02 -1.26 -1.44 117.35 115.63 2cum s TYR 38 Ca 0.14 -0.25 0.02 0.00 -0.37 0.00 0.00 57.07 56.61 2cum s TYR 38 Cb -0.05 -0.43 0.12 0.00 -0.40 0.00 0.00 41.96 41.20 2cum s TYR 38 CO 0.09 -0.02 0.17 -1.17 -1.57 0.00 0.00 175.55 173.05 2cum s LEU 39 N -0.69 3.14 -0.42 -1.29 2.96 -0.28 -1.14 118.68 120.96 2cum s LEU 39 Ca -0.01 -2.33 -0.25 0.00 -0.22 0.00 0.00 54.13 51.32 2cum s LEU 39 Cb -0.05 -1.17 0.02 0.00 0.50 0.00 0.00 46.19 45.49 2cum s LEU 39 CO 0.00 -0.32 0.90 -0.22 -1.32 0.00 0.00 176.35 175.39 2cum s LEU 40 N 0.71 4.03 -0.20 -0.68 2.96 -0.93 -3.40 118.68 121.16 2cum s LEU 40 Ca 0.14 0.28 -0.03 0.00 -0.22 0.00 0.00 54.13 54.31 2cum s LEU 40 Cb -0.22 -3.19 -0.01 0.00 0.50 0.00 0.00 46.19 43.28 2cum s LEU 40 CO -0.08 -0.95 -0.08 -0.44 -1.32 0.00 0.00 176.35 173.49 2cum s SER 41 N 2.09 4.13 -0.12 3.68 0.01 -0.97 -2.07 113.70 120.45 2cum s SER 41 Ca 0.36 -0.40 0.00 0.00 1.31 0.00 0.00 55.95 57.23 2cum s SER 41 Cb -0.11 -1.69 0.02 0.00 0.21 0.00 0.00 66.02 64.45 2cum s SER 41 CO 0.23 0.03 -0.11 0.72 0.41 0.00 0.00 173.24 174.51 2cum s PHE 42 N 1.20 1.79 0.20 2.43 -0.71 -1.10 -1.77 117.98 120.02 2cum s PHE 42 Ca 0.02 -0.92 0.09 0.00 -1.04 0.00 0.00 56.93 55.09 2cum s PHE 42 Cb -0.14 -1.37 -0.04 0.00 -1.21 0.00 0.00 43.02 40.25 2cum s PHE 42 CO -0.02 -0.54 -0.18 -3.38 -1.34 0.00 0.00 175.22 169.75 2cum s HIS 43 N 1.45 1.92 -0.03 3.49 -3.43 -1.18 -3.30 115.29 114.22 2cum s HIS 43 Ca 0.02 -0.46 -0.01 0.00 -0.80 0.00 0.00 55.06 53.81 2cum s HIS 43 Cb -0.13 -0.91 -0.04 0.00 -1.43 0.00 0.00 32.58 30.07 2cum s HIS 43 CO -0.07 0.43 0.06 -0.08 -2.00 0.00 0.00 174.74 173.07 2cum s THR 44 N -2.35 4.63 -1.86 -5.38 -1.32 -1.21 -2.46 115.64 105.69 2cum s THR 44 Ca 0.21 -0.36 0.15 0.00 -1.21 0.00 0.00 61.69 60.48 2cum s THR 44 Cb -0.04 -3.07 0.40 0.00 -1.51 0.00 0.00 72.50 68.27 2cum s THR 44 CO 0.09 0.42 1.36 -0.81 -2.21 0.00 0.00 174.62 173.47 2cum n PRO 45 N 1.45 0.42 -0.70 7.08 -0.04 -1.26 -2.57 135.00 139.38 2cum n PRO 45 Ca -0.15 0.04 0.02 0.00 -0.04 0.00 0.00 63.50 63.37 2cum n PRO 45 Cb 0.53 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.52 2cum n PRO 45 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2cum n GLY 46 N -0.02 1.24 0.00 0.55 0.00 -1.26 -5.10 105.19 100.60 2cum n GLY 46 Ca 0.11 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.07 4.42 4.00 -0.02 0.00 -1.06 -5.18 105.19 107.27 2cum n GLY 47 Ca 0.04 -0.70 -0.21 0.00 0.00 0.00 0.00 46.02 45.14 2cum n GLY 47 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2cum s GLN 48 N 2.81 2.31 -0.01 1.61 -2.07 -1.26 -4.75 119.66 118.30 2cum s GLN 48 Ca 0.00 -1.73 0.01 0.00 -1.82 0.00 0.00 55.36 51.82 2cum s GLN 48 Cb 0.00 -2.50 -0.03 0.00 -1.09 0.00 0.00 33.01 29.39 2cum s GLN 48 CO 0.00 -0.77 -0.01 0.99 -1.32 0.00 0.00 175.29 174.18 2cum s THR 49 N -2.69 4.08 0.03 3.63 2.01 -1.26 -3.35 115.64 118.09 2cum s THR 49 Ca 0.54 -0.58 0.03 0.00 0.31 0.00 0.00 61.69 61.99 2cum s THR 49 Cb -0.05 -2.80 -0.02 0.00 0.01 0.00 0.00 72.50 69.65 2cum s THR 49 CO 0.34 0.42 -0.10 -1.58 -0.69 0.00 0.00 174.62 173.01 2cum s GLN 50 N -1.42 0.67 0.23 4.92 0.74 -1.21 -5.03 119.66 118.56 2cum s GLN 50 Ca 0.18 -0.65 0.09 0.00 0.05 0.00 0.00 55.36 55.04 2cum s GLN 50 Cb -0.11 -0.59 -0.04 0.00 1.10 0.00 0.00 33.01 33.37 2cum s GLN 50 CO 0.08 0.14 -0.04 -1.21 -0.55 0.00 0.00 175.29 173.71 2cum s GLU 51 N -1.11 2.20 -0.10 1.67 2.02 -1.26 -2.69 118.70 119.42 2cum s GLU 51 Ca -0.03 -1.35 -0.06 0.00 0.02 0.00 0.00 54.97 53.55 2cum s GLU 51 Cb -0.07 -2.16 0.04 0.00 0.10 0.00 0.00 34.13 32.03 2cum s GLU 51 CO 0.01 0.40 0.23 0.42 0.02 0.00 0.00 175.26 176.34 2cum s ILE 52 N -2.07 -0.03 0.02 -1.63 1.01 -0.88 -5.01 121.20 112.61 2cum s ILE 52 Ca 0.29 0.10 -0.23 0.00 0.00 0.00 0.00 60.65 60.80 2cum s ILE 52 Cb -0.07 -0.35 -0.05 0.00 0.01 0.00 0.00 42.46 41.99 2cum s ILE 52 CO 0.18 0.04 0.70 -0.76 0.00 0.00 0.00 174.94 175.10 2cum s LEU 53 N 0.86 4.43 0.08 2.97 2.01 -1.26 -2.19 118.68 125.58 2cum s LEU 53 Ca -0.06 1.33 0.01 0.00 0.01 0.00 0.00 54.13 55.42 2cum s LEU 53 Cb -0.07 -3.12 -0.04 0.00 0.01 0.00 0.00 46.19 42.97 2cum s LEU 53 CO -0.05 0.03 0.18 -0.76 1.01 0.00 0.00 176.35 176.76 2cum s LEU 54 N -0.02 4.19 0.43 1.79 2.01 -0.29 -4.95 118.68 121.84 2cum s LEU 54 Ca 0.36 0.17 0.22 0.00 0.01 0.00 0.00 54.13 54.89 2cum s LEU 54 Cb -0.19 -2.81 0.94 0.00 0.01 0.00 0.00 46.19 44.14 2cum s LEU 54 CO 0.21 0.15 1.85 1.55 1.01 0.00 0.00 176.35 181.12 2cum h PRO 55 N 2.99 0.00 -3.01 1.29 0.13 -1.98 -3.36 132.00 128.06 2cum h PRO 55 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2cum h PRO 55 Cb 1.17 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.30 2cum h PRO 55 CO 0.72 0.27 -0.01 0.41 -0.23 0.00 0.00 178.00 179.16 2cum n GLY 56 N -0.08 -2.95 0.00 1.56 0.00 -1.26 -4.92 105.19 97.55 2cum n GLY 56 Ca -0.01 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.63 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 0.01 0.60 3.21 -0.02 0.00 -1.26 -5.01 105.19 102.72 2cum n GLY 57 Ca -0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 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 -1.12 0.07 0.00 -0.61 -4.36 -1.26 -5.05 121.20 108.86 2cum s ILE 58 Ca 0.00 -1.85 0.00 0.00 -0.26 0.00 0.00 60.65 58.54 2cum s ILE 58 Cb 0.00 -2.15 0.00 0.00 1.25 0.00 0.00 42.46 41.56 2cum s ILE 58 CO 0.00 -0.30 0.39 0.35 0.24 0.00 0.00 174.94 175.62 2cum n THR 59 N -0.17 0.00 -3.67 8.37 -2.24 -1.26 -4.81 114.28 110.50 2cum n THR 59 Ca -0.03 -0.44 -0.09 0.00 -2.27 0.00 0.00 64.05 61.22 2cum n THR 59 Cb 0.64 1.10 -0.09 0.00 -2.10 0.00 0.00 70.33 69.88 2cum n THR 59 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2cum s SER 60 N -0.10 -0.55 -0.06 3.42 1.04 -1.26 -0.15 113.70 116.04 2cum s SER 60 Ca 0.00 1.07 0.05 0.00 0.48 0.00 0.00 55.95 57.55 2cum s SER 60 Cb 0.00 1.15 -0.01 0.00 0.10 0.00 0.00 66.02 67.26 2cum s SER 60 CO 0.00 -0.21 -0.21 -2.28 0.98 0.00 0.00 173.24 171.51 2cum s HIS 61 N 1.91 2.12 -0.22 5.02 2.46 -1.21 -5.00 115.29 120.38 2cum s HIS 61 Ca -0.07 -0.65 -0.21 0.00 0.47 0.00 0.00 55.06 54.60 2cum s HIS 61 Cb -0.09 -1.41 -0.02 0.00 -0.13 0.00 0.00 32.58 30.93 2cum s HIS 61 CO -0.14 -0.21 0.65 -1.14 -2.47 0.00 0.00 174.74 171.42 2cum s GLN 62 N -0.02 4.18 0.02 2.88 2.00 -1.26 -2.96 119.66 124.51 2cum s GLN 62 Ca -0.05 0.63 -0.16 0.00 -2.00 0.00 0.00 55.36 53.78 2cum s GLN 62 Cb -0.13 -3.61 -0.06 0.00 0.80 0.00 0.00 33.01 30.01 2cum s GLN 62 CO 0.03 -0.32 0.47 -0.51 -0.50 0.00 0.00 175.29 174.46 2cum s LEU 63 N 2.18 4.49 0.08 3.68 1.43 -0.53 -5.02 118.68 125.01 2cum s LEU 63 Ca 0.29 1.07 0.09 0.00 -1.03 0.00 0.00 54.13 54.55 2cum s LEU 63 Cb -0.16 -2.70 -0.03 0.00 0.03 0.00 0.00 46.19 43.33 2cum s LEU 63 CO 0.10 0.30 -0.24 -0.76 0.23 0.00 0.00 176.35 175.98 2cum s LEU 64 N -1.07 2.24 -0.03 1.79 1.43 -1.26 -3.52 118.68 118.26 2cum s LEU 64 Ca 0.26 -0.64 -0.00 0.00 -1.03 0.00 0.00 54.13 52.71 2cum s LEU 64 Cb -0.18 -1.08 0.00 0.00 0.03 0.00 0.00 46.19 44.96 2cum s LEU 64 CO 0.15 0.16 0.03 0.61 0.23 0.00 0.00 176.35 177.53 2cum n GLY 65 N 1.38 -0.49 3.51 -3.19 0.00 -1.26 -5.08 105.19 100.06 2cum n GLY 65 Ca -0.18 -0.12 -0.24 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.67 2.28 0.05 0.99 1.43 -1.18 -5.08 118.68 115.51 2cum s LEU 66 Ca 0.00 -1.43 0.05 0.00 -1.03 0.00 0.00 54.13 51.72 2cum s LEU 66 Cb -0.00 -0.46 -0.04 0.00 0.03 0.00 0.00 46.19 45.73 2cum s LEU 66 CO 0.03 -0.64 -0.08 -0.36 0.23 0.00 0.00 176.35 175.54 2cum s PHE 67 N -3.16 2.83 -0.09 0.29 0.08 -1.26 -4.79 117.98 111.88 2cum s PHE 67 Ca 0.33 -0.09 -0.30 0.00 0.12 0.00 0.00 56.93 56.99 2cum s PHE 67 Cb 0.08 -1.53 -0.04 0.00 -0.57 0.00 0.00 43.02 40.96 2cum s PHE 67 CO 0.15 0.40 1.52 -1.25 -0.10 0.00 0.00 175.22 175.94 2cum s PRO 68 N -1.81 4.20 -1.11 0.24 0.04 -1.23 -2.86 135.00 132.47 2cum s PRO 68 Ca 0.20 2.01 -0.06 0.00 0.04 0.00 0.00 61.00 63.19 2cum s PRO 68 Cb -0.11 -3.91 0.01 0.00 0.04 0.00 0.00 34.50 30.52 2cum s PRO 68 CO 0.11 -0.80 0.81 0.45 0.04 0.00 0.00 177.00 177.61 2cum n SER 69 N 6.95 -5.38 -4.19 6.66 2.88 0.35 -4.92 113.62 115.98 2cum n SER 69 Ca 0.16 -0.37 -0.34 0.00 -1.33 0.00 0.00 58.87 56.99 2cum n SER 69 Cb 0.43 -4.05 -0.15 0.00 -0.75 0.00 0.00 64.21 59.70 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 -3.19 2.57 0.27 2.46 2.01 -1.13 -4.84 115.64 113.78 2cum s THR 70 Ca 0.40 -0.85 -0.29 0.00 0.31 0.00 0.00 61.69 61.26 2cum s THR 70 Cb -0.18 -2.16 -0.10 0.00 0.01 0.00 0.00 72.50 70.07 2cum s THR 70 CO 0.50 0.43 1.37 -0.55 -0.69 0.00 0.00 174.62 175.67 2cum s SER 71 N 1.34 6.74 0.08 3.53 0.15 -1.26 -3.82 113.70 120.46 2cum s SER 71 Ca 0.04 2.63 0.05 0.00 0.70 0.00 0.00 55.95 59.37 2cum s SER 71 Cb -0.14 -2.63 -0.03 0.00 -1.71 0.00 0.00 66.02 61.51 2cum s SER 71 CO -0.09 -0.61 -0.14 -0.31 1.20 0.00 0.00 173.24 173.30 2cum s TYR 72 N -0.44 1.25 -0.31 3.44 2.02 -0.87 -4.19 117.35 118.24 2cum s TYR 72 Ca 0.55 -0.49 0.01 0.00 -0.37 0.00 0.00 57.07 56.77 2cum s TYR 72 Cb -0.40 -0.69 0.07 0.00 -0.40 0.00 0.00 41.96 40.54 2cum s TYR 72 CO 0.46 0.07 0.00 1.21 -1.57 0.00 0.00 175.55 175.73 2cum s ASN 73 N -1.93 4.75 0.22 2.29 2.47 -1.03 -2.63 114.94 119.08 2cum s ASN 73 Ca 0.01 -1.65 -0.11 0.00 0.42 0.00 0.00 52.86 51.53 2cum s ASN 73 Cb -0.08 -1.65 -0.07 0.00 -1.45 0.00 0.00 41.25 37.99 2cum s ASN 73 CO 0.02 -0.31 0.56 0.00 -3.72 0.00 0.00 177.10 173.66 2cum s ALA 74 N 1.09 3.55 -0.15 1.71 0.00 -1.11 -3.09 121.76 123.76 2cum s ALA 74 Ca -0.00 -0.23 -0.04 0.00 0.00 0.00 0.00 51.96 51.69 2cum s ALA 74 Cb -0.20 -2.47 0.07 0.00 0.00 0.00 0.00 23.12 20.52 2cum s ALA 74 CO -0.05 0.49 0.19 0.50 0.00 0.00 0.00 175.76 176.89 2cum s ARG 75 N -2.67 0.11 -0.29 0.00 3.52 -0.73 -2.83 118.95 116.06 2cum s ARG 75 Ca 0.46 0.34 -0.13 0.00 -0.13 0.00 0.00 55.73 56.27 2cum s ARG 75 Cb -0.12 -0.87 -0.04 0.00 -1.56 0.00 0.00 34.95 32.36 2cum s ARG 75 CO 0.21 -0.51 0.25 -1.17 -0.81 0.00 0.00 175.30 173.27 2cum s LEU 76 N 2.30 4.12 -0.11 -0.88 2.96 -1.17 -2.29 118.68 123.61 2cum s LEU 76 Ca 0.04 -0.01 -0.01 0.00 -0.22 0.00 0.00 54.13 53.94 2cum s LEU 76 Cb -0.14 -2.21 0.03 0.00 0.50 0.00 0.00 46.19 44.36 2cum s LEU 76 CO -0.09 -0.13 -0.04 -1.58 -1.32 0.00 0.00 176.35 173.19 2cum s GLN 77 N 1.85 1.18 0.12 1.98 0.74 -1.22 -2.84 119.66 121.47 2cum s GLN 77 Ca 0.09 -0.16 -0.05 0.00 0.05 0.00 0.00 55.36 55.29 2cum s GLN 77 Cb -0.16 -1.44 -0.05 0.00 1.10 0.00 0.00 33.01 32.45 2cum s GLN 77 CO 0.11 -0.31 0.35 0.00 -0.55 0.00 0.00 175.29 174.89 2cum s ALA 78 N 1.80 3.82 -0.35 1.58 0.00 -1.26 -1.13 121.76 126.21 2cum s ALA 78 Ca 0.04 -0.58 -0.17 0.00 0.00 0.00 0.00 51.96 51.25 2cum s ALA 78 Cb -0.13 -2.10 -0.01 0.00 0.00 0.00 0.00 23.12 20.89 2cum s ALA 78 CO -0.07 0.68 0.48 -1.64 0.00 0.00 0.00 175.76 175.21 2cum s MET 79 N -2.56 3.61 -0.38 0.00 1.00 -0.52 -4.27 119.30 116.17 2cum s MET 79 Ca 0.39 -0.22 -0.01 0.00 0.00 0.00 0.00 55.69 55.85 2cum s MET 79 Cb -0.12 -3.81 0.10 0.00 0.00 0.00 0.00 34.83 31.00 2cum s MET 79 CO 0.24 -0.62 0.15 -1.58 0.00 0.00 0.00 175.02 173.21 2cum s TRP 80 N 2.30 3.61 0.00 -0.03 0.51 -1.11 -2.04 118.94 122.19 2cum s TRP 80 Ca 0.17 -2.54 0.00 0.00 -2.12 0.00 0.00 56.10 51.61 2cum s TRP 80 Cb -0.16 -3.06 0.00 0.00 -0.81 0.00 0.00 33.47 29.45 2cum s TRP 80 CO 0.13 -0.95 0.00 0.41 -0.51 0.00 0.00 176.95 176.02 2cum n GLY 81 N 4.50 1.50 0.10 0.98 0.00 -1.26 -1.23 105.19 109.78 2cum n GLY 81 Ca -0.01 0.52 -0.11 0.00 0.00 0.00 0.00 46.02 46.42 2cum n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cum n GLN 82 N 0.00 0.87 -2.00 1.61 10.64 -1.26 -4.99 117.38 122.25 2cum n GLN 82 Ca 0.00 0.03 -0.29 0.00 -1.83 0.00 0.00 57.00 54.90 2cum n GLN 82 Cb 0.00 -1.48 0.05 0.00 -0.86 0.00 0.00 30.24 27.95 2cum n GLN 82 CO 0.00 0.00 0.00 -1.12 -1.83 0.00 0.00 177.06 174.11 2cum s SER 83 N -5.53 5.41 -0.42 2.61 0.01 -0.36 -5.06 113.70 110.35 2cum s SER 83 Ca -0.15 1.01 0.02 0.00 1.31 0.00 0.00 55.95 58.14 2cum s SER 83 Cb 0.06 -1.82 0.14 0.00 0.21 0.00 0.00 66.02 64.61 2cum s SER 83 CO 0.71 -1.32 0.26 -0.76 0.41 0.00 0.00 173.24 172.54 2cum s LEU 84 N -5.29 1.95 0.61 2.44 1.43 -1.26 -2.73 118.68 115.82 2cum s LEU 84 Ca 0.57 -2.60 -0.18 0.00 -1.03 0.00 0.00 54.13 50.89 2cum s LEU 84 Cb -0.11 -0.73 -0.15 0.00 0.03 0.00 0.00 46.19 45.24 2cum s LEU 84 CO 0.50 -0.26 -0.28 0.18 0.23 0.00 0.00 176.35 176.73 2cum n LEU 85 N 3.52 -4.17 -4.66 1.79 4.77 -1.26 -4.79 117.00 112.20 2cum n LEU 85 Ca 0.14 0.55 -0.42 0.00 -0.03 0.00 0.00 56.01 56.24 2cum n LEU 85 Cb 0.38 -0.82 -0.03 0.00 -2.33 0.00 0.00 43.42 40.62 2cum n LEU 85 CO 0.18 -5.04 1.28 -2.16 -1.33 0.00 0.00 177.39 170.32 2cum s PRO 86 N -1.22 4.19 0.92 3.23 0.04 -1.26 -4.70 135.00 136.20 2cum s PRO 86 Ca 0.53 2.01 -0.12 0.00 0.04 0.00 0.00 61.00 63.46 2cum s PRO 86 Cb -0.42 -3.92 0.14 0.00 0.04 0.00 0.00 34.50 30.34 2cum s PRO 86 CO 0.69 -0.81 1.09 -1.25 0.04 0.00 0.00 177.00 176.76 2cum s PRO 87 N 3.88 1.05 -0.15 0.56 0.04 -1.26 -4.90 135.00 134.21 2cum s PRO 87 Ca 0.67 0.75 -0.04 0.00 0.04 0.00 0.00 61.00 62.42 2cum s PRO 87 Cb -0.29 -1.79 -0.03 0.00 0.04 0.00 0.00 34.50 32.43 2cum s PRO 87 CO 0.25 -2.37 -0.02 0.14 0.04 0.00 0.00 177.00 175.04 2cum s VAL 88 N -2.94 4.02 -0.16 -0.36 -7.23 -1.13 -4.92 120.40 107.68 2cum s VAL 88 Ca 0.64 -0.31 -0.07 0.00 -1.81 0.00 0.00 61.98 60.43 2cum s VAL 88 Cb -0.18 -2.77 -0.04 0.00 0.56 0.00 0.00 36.38 33.95 2cum s VAL 88 CO 0.57 0.50 0.08 -0.94 -0.31 0.00 0.00 175.10 174.99 2cum s SER 89 N 0.29 5.78 -0.06 4.85 1.04 -1.26 -3.07 113.70 121.27 2cum s SER 89 Ca -0.02 0.18 -0.02 0.00 0.48 0.00 0.00 55.95 56.56 2cum s SER 89 Cb -0.14 -1.93 0.04 0.00 0.10 0.00 0.00 66.02 64.09 2cum s SER 89 CO 0.03 0.25 0.12 0.28 0.98 0.00 0.00 173.24 174.90 2cum s THR 90 N -0.08 -0.10 -0.12 2.02 -1.32 -1.13 -5.03 115.64 109.88 2cum s THR 90 Ca 0.07 0.24 -0.13 0.00 -1.21 0.00 0.00 61.69 60.66 2cum s THR 90 Cb -0.12 -0.22 -0.05 0.00 -1.51 0.00 0.00 72.50 70.60 2cum s THR 90 CO 0.01 0.10 0.30 -0.44 -2.21 0.00 0.00 174.62 172.38 2cum s SER 91 N 1.45 6.51 0.00 8.08 0.01 -1.26 -2.75 113.70 125.74 2cum s SER 91 Ca -0.06 0.60 0.00 0.00 1.31 0.00 0.00 55.95 57.81 2cum s SER 91 Cb -0.12 -2.18 -0.00 0.00 0.21 0.00 0.00 66.02 63.92 2cum s SER 91 CO -0.05 0.18 -0.01 0.72 0.41 0.00 0.00 173.24 174.49 2cum s PHE 92 N -0.03 0.08 -0.12 2.43 -0.71 -1.08 -4.89 117.98 113.66 2cum s PHE 92 Ca 0.18 -0.08 -0.03 0.00 -1.04 0.00 0.00 56.93 55.97 2cum s PHE 92 Cb -0.14 -0.06 -0.03 0.00 -1.21 0.00 0.00 43.02 41.59 2cum s PHE 92 CO 0.06 -0.02 -0.02 0.99 -1.34 0.00 0.00 175.22 174.88 2cum s THR 93 N -0.20 4.07 0.56 -4.49 2.01 -1.26 -2.05 115.64 114.28 2cum s THR 93 Ca -0.02 -0.32 -0.09 0.00 0.31 0.00 0.00 61.69 61.58 2cum s THR 93 Cb -0.01 -2.75 -0.04 0.00 0.01 0.00 0.00 72.50 69.71 2cum s THR 93 CO -0.00 0.54 0.93 0.42 -0.69 0.00 0.00 174.62 175.82 2cum s THR 94 N -0.19 4.79 0.00 -0.82 -4.23 -1.25 -4.89 115.64 109.06 2cum s THR 94 Ca 0.04 0.61 0.00 0.00 -1.18 0.00 0.00 61.69 61.16 2cum s THR 94 Cb -0.13 -3.87 0.00 0.00 1.34 0.00 0.00 72.50 69.85 2cum s THR 94 CO 0.02 -1.02 0.00 0.61 -0.54 0.00 0.00 174.62 173.69 2cum n GLY 95 N -2.52 -0.45 3.20 3.99 0.00 -1.25 -2.96 105.19 105.19 2cum n GLY 95 Ca 0.04 -1.22 -0.12 0.00 0.00 0.00 0.00 46.02 44.72 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 0.00 -0.26 -0.79 -0.02 0.00 -1.26 0.13 107.32 105.13 2cum s GLY 96 Ca 0.00 1.23 -0.15 0.00 0.00 0.00 0.00 44.72 45.80 2cum s GLY 96 CO 0.00 1.34 1.89 1.04 0.00 0.00 0.00 173.10 177.36 2cum n LEU 97 N 3.89 -0.53 -3.57 0.66 4.77 -1.26 -4.79 117.00 116.17 2cum n LEU 97 Ca -0.21 -0.17 -0.12 0.00 -0.03 0.00 0.00 56.01 55.48 2cum n LEU 97 Cb 0.55 -0.56 -0.04 0.00 -2.33 0.00 0.00 43.42 41.04 2cum n LEU 97 CO 0.12 -0.87 0.25 -0.60 -1.33 0.00 0.00 177.39 174.96 2cum s ARG 98 N 6.21 1.10 -0.11 3.23 3.52 -1.26 -5.09 118.95 126.55 2cum s ARG 98 Ca 1.05 -0.49 -0.10 0.00 -0.13 0.00 0.00 55.73 56.06 2cum s ARG 98 Cb -0.81 0.49 -0.09 0.00 -1.56 0.00 0.00 34.95 32.98 2cum s ARG 98 CO 0.42 -0.43 0.28 0.82 -0.81 0.00 0.00 175.30 175.58 2cum h ILE 99 N 2.45 0.61 -5.93 4.11 2.04 -2.08 -3.48 117.51 115.22 2cum h ILE 99 Ca -0.33 -1.44 -0.40 0.00 1.00 0.00 0.00 64.86 63.70 2cum h ILE 99 Cb 1.25 1.14 0.10 0.00 -0.74 0.00 0.00 36.82 38.57 2cum h ILE 99 CO 0.43 0.20 -0.75 -0.24 0.00 0.00 0.00 178.15 177.79 2cum n SER 100 N -4.73 -3.89 -4.01 1.72 2.88 -1.26 -4.95 113.62 99.38 2cum n SER 100 Ca -0.04 -0.66 -0.32 0.00 -1.33 0.00 0.00 58.87 56.52 2cum n SER 100 Cb 0.17 -4.65 -0.09 0.00 -0.75 0.00 0.00 64.21 58.89 2cum n SER 100 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cum n GLY 101 N -1.63 4.10 0.00 0.46 0.00 -1.26 -5.08 105.19 101.79 2cum n GLY 101 Ca -0.13 -2.60 0.00 0.00 0.00 0.00 0.00 46.02 43.29 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 2.11 -0.47 0.00 1.61 -0.04 -1.26 -5.00 135.00 131.95 2cum n PRO 102 Ca 0.21 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.67 2cum n PRO 102 Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2cum n PRO 102 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2cum n SER 103 N -2.19 0.00 -3.55 3.54 3.41 -1.26 -4.85 113.62 108.72 2cum n SER 103 Ca 0.00 0.79 -0.16 0.00 -0.26 0.00 0.00 58.87 59.25 2cum n SER 103 Cb 0.00 -0.29 0.09 0.00 -0.26 0.00 0.00 64.21 63.75 2cum n SER 103 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2cum n SER 104 N -1.41 0.69 0.00 4.04 7.64 -1.26 -5.31 113.62 118.02 2cum n SER 104 Ca 0.00 -1.64 0.00 0.00 1.01 0.00 0.00 58.87 58.24 2cum n SER 104 Cb 0.00 -0.47 0.00 0.00 -1.01 0.00 0.00 64.21 62.73 2cum n SER 104 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64