#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 -0.79 -0.49 1.61 0.01 -1.26 -5.12 113.70 107.66 2cum s SER 2 Ca 0.00 1.38 0.03 0.00 1.31 0.00 0.00 55.95 58.67 2cum s SER 2 Cb 0.00 1.32 0.14 0.00 0.21 0.00 0.00 66.02 67.69 2cum s SER 2 CO 0.00 -0.23 0.27 -0.55 0.41 0.00 0.00 173.24 173.14 2cum s SER 3 N 1.02 3.95 0.00 2.44 0.15 -1.26 -4.85 113.70 115.16 2cum s SER 3 Ca -0.05 -2.89 0.00 0.00 0.70 0.00 0.00 55.95 53.71 2cum s SER 3 Cb -0.05 -1.31 0.00 0.00 -1.71 0.00 0.00 66.02 62.95 2cum s SER 3 CO -0.10 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 174.72 2cum n GLY 4 N 3.23 0.73 3.32 9.45 0.00 -1.26 -5.06 105.19 115.61 2cum n GLY 4 Ca 0.08 -0.74 -0.41 0.00 0.00 0.00 0.00 46.02 44.96 2cum n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2cum n SER 5 N 0.00 -2.57 -4.80 1.61 3.41 -1.26 -4.92 113.62 105.08 2cum n SER 5 Ca 0.00 0.80 -0.37 0.00 -0.26 0.00 0.00 58.87 59.04 2cum n SER 5 Cb 0.00 -0.93 -0.07 0.00 -0.26 0.00 0.00 64.21 62.96 2cum n SER 5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 2cum s SER 6 N -1.00 6.52 0.34 4.04 0.01 -1.26 -4.98 113.70 117.37 2cum s SER 6 Ca 0.60 0.61 0.12 0.00 1.31 0.00 0.00 55.95 58.60 2cum s SER 6 Cb -0.61 -2.17 1.06 0.00 0.21 0.00 0.00 66.02 64.52 2cum s SER 6 CO 0.62 0.25 1.61 1.23 0.41 0.00 0.00 173.24 177.35 2cum h GLY 7 N 5.68 1.87 -3.30 3.44 0.00 -2.07 -3.39 103.07 105.30 2cum h GLY 7 Ca -0.48 -0.09 -0.51 0.00 0.00 0.00 0.00 47.33 46.26 2cum h GLY 7 CO 0.67 -0.61 0.53 -2.27 0.00 0.00 0.00 176.54 174.87 2cum s LEU 8 N -10.62 4.25 0.23 3.11 2.96 -1.26 -4.93 118.68 112.41 2cum s LEU 8 Ca -0.11 2.42 0.00 0.00 -0.22 0.00 0.00 54.13 56.22 2cum s LEU 8 Cb 0.31 -3.94 -0.04 0.00 0.50 0.00 0.00 46.19 43.02 2cum s LEU 8 CO 0.78 -0.65 0.12 -1.61 -1.32 0.00 0.00 176.35 173.67 2cum s GLU 9 N -2.17 1.29 0.37 1.98 2.02 -1.26 -5.10 118.70 115.82 2cum s GLU 9 Ca 0.55 -1.69 0.08 0.00 0.02 0.00 0.00 54.97 53.93 2cum s GLU 9 Cb -0.33 0.03 -0.03 0.00 0.10 0.00 0.00 34.13 33.91 2cum s GLU 9 CO 0.42 -0.35 0.29 0.00 0.02 0.00 0.00 175.26 175.64 2cum s ALA 10 N -3.98 3.85 0.83 5.21 0.00 -1.26 -4.77 121.76 121.64 2cum s ALA 10 Ca 0.39 -1.78 -0.11 0.00 0.00 0.00 0.00 51.96 50.46 2cum s ALA 10 Cb 0.07 -1.02 0.09 0.00 0.00 0.00 0.00 23.12 22.27 2cum s ALA 10 CO 0.13 -0.07 1.09 -1.25 0.00 0.00 0.00 175.76 175.66 2cum s PRO 11 N -4.01 1.78 0.36 0.00 0.04 -1.26 -4.68 135.00 127.23 2cum s PRO 11 Ca 0.43 1.00 -0.14 0.00 0.04 0.00 0.00 61.00 62.33 2cum s PRO 11 Cb -0.04 -1.86 0.04 0.00 0.04 0.00 0.00 34.50 32.69 2cum s PRO 11 CO 0.26 -1.93 0.72 -0.98 0.04 0.00 0.00 177.00 175.11 2cum s ARG 12 N -4.92 2.12 -1.51 4.56 3.03 -1.22 -4.90 118.95 116.10 2cum s ARG 12 Ca 0.62 -1.45 -0.06 0.00 2.03 0.00 0.00 55.73 56.87 2cum s ARG 12 Cb -0.17 0.59 0.01 0.00 -1.03 0.00 0.00 34.95 34.35 2cum s ARG 12 CO 0.56 -0.97 0.71 -3.47 -1.13 0.00 0.00 175.30 171.01 2cum n ASP 13 N -1.29 -5.98 -4.56 -2.89 2.03 -1.26 -0.73 116.55 101.86 2cum n ASP 13 Ca -0.06 -0.35 -0.41 0.00 0.52 0.00 0.00 54.79 54.48 2cum n ASP 13 Cb 0.60 -4.81 -0.03 0.00 -0.72 0.00 0.00 41.12 36.16 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 -6.81 3.27 0.07 -2.67 2.96 -1.26 -4.37 118.68 109.86 2cum s LEU 14 Ca 0.37 -0.20 0.06 0.00 -0.22 0.00 0.00 54.13 54.14 2cum s LEU 14 Cb -0.17 -2.77 -0.03 0.00 0.50 0.00 0.00 46.19 43.72 2cum s LEU 14 CO 0.46 -1.75 -0.16 -0.70 -1.32 0.00 0.00 176.35 172.88 2cum s GLU 15 N 5.56 0.93 -0.22 1.98 2.56 -0.97 -4.88 118.70 123.66 2cum s GLU 15 Ca 0.40 -0.94 -0.25 0.00 0.00 0.00 0.00 54.97 54.19 2cum s GLU 15 Cb -0.08 -0.99 -0.01 0.00 2.00 0.00 0.00 34.13 35.05 2cum s GLU 15 CO 0.19 0.23 0.82 0.00 -0.56 0.00 0.00 175.26 175.94 2cum s ALA 16 N -1.12 3.61 0.36 6.30 0.00 -1.26 -2.02 121.76 127.64 2cum s ALA 16 Ca 0.01 -0.10 0.08 0.00 0.00 0.00 0.00 51.96 51.96 2cum s ALA 16 Cb -0.09 -3.26 -0.05 0.00 0.00 0.00 0.00 23.12 19.71 2cum s ALA 16 CO 0.02 -0.84 0.07 0.15 0.00 0.00 0.00 175.76 175.16 2cum s LYS 17 N 2.64 2.16 -1.62 0.00 1.02 0.13 -4.69 119.74 119.38 2cum s LYS 17 Ca 0.36 -1.75 -0.13 0.00 0.02 0.00 0.00 55.97 54.47 2cum s LYS 17 Cb -0.16 -1.97 0.11 0.00 -0.52 0.00 0.00 37.83 35.29 2cum s LYS 17 CO 0.09 0.07 0.66 0.39 -0.92 0.00 0.00 175.35 175.63 2cum n GLU 18 N -1.05 -3.14 -2.23 1.68 1.02 -1.26 -2.05 120.64 113.61 2cum n GLU 18 Ca -0.03 0.37 -0.43 0.00 -0.02 0.00 0.00 57.16 57.05 2cum n GLU 18 Cb 0.63 -4.88 -0.02 0.00 -0.02 0.00 0.00 31.44 27.14 2cum n GLU 18 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 2cum s VAL 19 N -3.52 3.95 0.10 2.62 1.01 -1.26 -3.93 120.40 119.37 2cum s VAL 19 Ca 0.51 1.16 0.01 0.00 0.00 0.00 0.00 61.98 63.66 2cum s VAL 19 Cb -0.28 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.31 2cum s VAL 19 CO 0.92 -0.10 -0.05 0.42 0.00 0.00 0.00 175.10 176.29 2cum s THR 20 N 3.69 0.58 -1.15 3.92 -4.23 0.46 -4.48 115.64 114.42 2cum s THR 20 Ca 0.63 -1.92 0.14 0.00 -1.18 0.00 0.00 61.69 59.37 2cum s THR 20 Cb -0.27 -1.72 0.17 0.00 1.34 0.00 0.00 72.50 72.02 2cum s THR 20 CO 0.22 -0.83 1.44 -0.81 -0.54 0.00 0.00 174.62 174.09 2cum n PRO 21 N -0.04 0.08 -0.07 3.99 -0.04 -1.26 -2.79 135.00 134.86 2cum n PRO 21 Ca -0.12 0.22 -0.08 0.00 -0.04 0.00 0.00 63.50 63.48 2cum n PRO 21 Cb 0.61 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.47 2cum n PRO 21 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 2cum n ARG 22 N -1.42 1.45 -3.94 0.54 3.00 -1.26 -4.24 116.66 110.78 2cum n ARG 22 Ca 0.05 0.02 -0.10 0.00 -0.00 0.00 0.00 57.85 57.82 2cum n ARG 22 Cb 0.15 -1.34 -0.02 0.00 0.00 0.00 0.00 32.46 31.25 2cum n ARG 22 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.63 178.58 2cum s THR 23 N -2.33 0.00 -0.21 5.15 -4.23 -1.12 -4.14 115.64 108.76 2cum s THR 23 Ca -0.11 -1.27 -0.14 0.00 -1.18 0.00 0.00 61.69 58.99 2cum s THR 23 Cb 0.04 -2.50 0.06 0.00 1.34 0.00 0.00 72.50 71.45 2cum s THR 23 CO 0.51 0.00 0.53 0.00 -0.54 0.00 0.00 174.62 175.12 2cum s ALA 24 N -3.22 -1.39 -0.03 3.99 0.00 -1.19 -0.40 121.76 119.52 2cum s ALA 24 Ca 0.20 1.81 0.02 0.00 0.00 0.00 0.00 51.96 53.99 2cum s ALA 24 Cb -0.03 -1.07 -0.03 0.00 0.00 0.00 0.00 23.12 21.99 2cum s ALA 24 CO 0.12 -0.30 -0.06 -1.17 0.00 0.00 0.00 175.76 174.36 2cum s LEU 25 N 1.16 3.24 -0.12 0.00 2.96 -0.87 -1.16 118.68 123.88 2cum s LEU 25 Ca -0.07 -0.06 0.02 0.00 -0.22 0.00 0.00 54.13 53.81 2cum s LEU 25 Cb -0.06 -1.79 0.01 0.00 0.50 0.00 0.00 46.19 44.85 2cum s LEU 25 CO -0.11 0.32 -0.19 -0.76 -1.32 0.00 0.00 176.35 174.29 2cum s LEU 26 N -1.15 1.93 -0.16 -0.68 1.43 -1.06 0.22 118.68 119.22 2cum s LEU 26 Ca 0.15 -0.52 -0.02 0.00 -1.03 0.00 0.00 54.13 52.72 2cum s LEU 26 Cb -0.11 -1.27 -0.02 0.00 0.03 0.00 0.00 46.19 44.82 2cum s LEU 26 CO 0.05 0.06 -0.09 0.42 0.23 0.00 0.00 176.35 177.02 2cum s THR 27 N 0.83 3.33 0.10 5.49 -4.23 -0.86 -2.40 115.64 117.91 2cum s THR 27 Ca -0.08 -0.55 0.07 0.00 -1.18 0.00 0.00 61.69 59.95 2cum s THR 27 Cb -0.16 -2.44 -0.03 0.00 1.34 0.00 0.00 72.50 71.21 2cum s THR 27 CO -0.00 0.49 -0.17 -1.66 -0.54 0.00 0.00 174.62 172.74 2cum s TRP 28 N 0.64 1.50 -1.09 3.99 -2.14 0.65 -2.29 118.94 120.21 2cum s TRP 28 Ca -0.05 -0.47 -0.19 0.00 2.66 0.00 0.00 56.10 58.05 2cum s TRP 28 Cb -0.15 -0.81 0.10 0.00 -3.10 0.00 0.00 33.47 29.51 2cum s TRP 28 CO 0.03 0.15 1.43 0.99 -2.66 0.00 0.00 176.95 176.89 2cum s THR 29 N -1.56 4.39 0.23 0.66 2.01 0.09 -4.65 115.64 116.80 2cum s THR 29 Ca 0.05 -1.59 -0.28 0.00 0.31 0.00 0.00 61.69 60.18 2cum s THR 29 Cb -0.08 -4.99 -0.16 0.00 0.01 0.00 0.00 72.50 67.28 2cum s THR 29 CO 0.03 -1.79 0.75 1.21 -0.69 0.00 0.00 174.62 174.14 2cum n GLU 30 N 7.56 0.59 -1.16 4.92 2.13 -1.26 -3.44 120.64 129.97 2cum n GLU 30 Ca 0.35 0.21 -0.29 0.00 0.66 0.00 0.00 57.16 58.09 2cum n GLU 30 Cb 0.48 -1.38 0.18 0.00 0.27 0.00 0.00 31.44 30.99 2cum n GLU 30 CO 0.00 0.00 0.00 -1.25 -0.41 0.00 0.00 177.13 175.47 2cum s PRO 31 N -1.19 0.32 0.33 5.31 0.04 -1.26 -4.95 135.00 133.59 2cum s PRO 31 Ca 0.63 0.49 0.12 0.00 0.04 0.00 0.00 61.00 62.27 2cum s PRO 31 Cb -0.84 -1.73 0.56 0.00 0.04 0.00 0.00 34.50 32.53 2cum s PRO 31 CO 0.58 -2.80 1.73 -1.00 0.04 0.00 0.00 177.00 175.54 2cum h PRO 32 N -1.94 0.00 -4.13 0.56 0.13 -1.92 -3.39 132.00 121.31 2cum h PRO 32 Ca -0.55 0.00 -0.76 0.00 -0.87 0.00 0.00 66.00 63.82 2cum h PRO 32 Cb 1.33 0.00 -0.24 0.00 0.13 0.00 0.00 31.00 32.23 2cum h PRO 32 CO 0.58 0.48 -0.24 0.08 -0.23 0.00 0.00 178.00 178.67 2cum s VAL 33 N -3.92 5.21 -0.30 1.56 1.01 -1.26 -5.02 120.40 117.68 2cum s VAL 33 Ca -0.02 -1.42 -0.35 0.00 0.00 0.00 0.00 61.98 60.19 2cum s VAL 33 Cb 0.14 -4.30 -0.11 0.00 0.00 0.00 0.00 36.38 32.11 2cum s VAL 33 CO 0.74 -0.81 2.12 -1.14 0.00 0.00 0.00 175.10 176.01 2cum n ARG 34 N 5.24 1.29 -2.09 2.72 0.63 -1.26 -4.91 116.66 118.28 2cum n ARG 34 Ca -0.14 0.38 -0.34 0.00 -0.92 0.00 0.00 57.85 56.83 2cum n ARG 34 Cb 0.41 -2.52 0.02 0.00 0.45 0.00 0.00 32.46 30.81 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 5.76 3.17 0.37 -0.14 0.04 -1.26 -4.92 135.00 138.01 2cum s PRO 35 Ca 1.06 1.53 0.12 0.00 0.04 0.00 0.00 61.00 63.76 2cum s PRO 35 Cb -0.81 -1.99 0.93 0.00 0.04 0.00 0.00 34.50 32.67 2cum s PRO 35 CO 0.50 -0.98 1.84 0.00 0.04 0.00 0.00 177.00 178.39 2cum h ALA 36 N 0.80 1.98 -2.68 8.56 0.00 -1.59 -3.45 119.26 122.88 2cum h ALA 36 Ca -0.49 0.03 0.10 0.00 0.00 0.00 0.00 54.91 54.55 2cum h ALA 36 Cb 1.26 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 2cum h ALA 36 CO 0.56 -0.27 0.43 0.20 0.00 0.00 0.00 179.25 180.17 2cum s GLY 37 N -3.76 0.09 0.05 0.00 0.00 -1.23 -4.77 107.32 97.71 2cum s GLY 37 Ca -0.09 -0.36 0.07 0.00 0.00 0.00 0.00 44.72 44.33 2cum s GLY 37 CO 0.79 0.81 -0.18 -0.19 0.00 0.00 0.00 173.10 174.33 2cum s TYR 38 N -2.63 1.61 -0.24 1.90 2.02 -1.26 -1.34 117.35 117.41 2cum s TYR 38 Ca 0.17 -0.38 -0.01 0.00 -0.37 0.00 0.00 57.07 56.47 2cum s TYR 38 Cb -0.03 -0.94 0.07 0.00 -0.40 0.00 0.00 41.96 40.66 2cum s TYR 38 CO 0.07 0.09 0.03 -1.17 -1.57 0.00 0.00 175.55 173.00 2cum s LEU 39 N -1.32 1.83 -0.56 -1.29 0.20 0.26 -2.01 118.68 115.78 2cum s LEU 39 Ca 0.05 -1.15 -0.16 0.00 0.69 0.00 0.00 54.13 53.56 2cum s LEU 39 Cb -0.09 -0.81 0.13 0.00 -0.43 0.00 0.00 46.19 44.99 2cum s LEU 39 CO 0.02 -0.32 0.53 -0.22 -0.29 0.00 0.00 176.35 176.07 2cum s LEU 40 N 1.68 6.17 -0.40 -0.68 2.96 -1.16 -1.33 118.68 125.93 2cum s LEU 40 Ca 0.01 -1.83 -0.17 0.00 -0.22 0.00 0.00 54.13 51.92 2cum s LEU 40 Cb -0.18 -2.22 0.01 0.00 0.50 0.00 0.00 46.19 44.31 2cum s LEU 40 CO -0.13 -0.86 0.44 -0.94 -1.32 0.00 0.00 176.35 173.55 2cum s SER 41 N 3.51 6.21 -0.13 3.68 1.04 -0.55 -2.99 113.70 124.46 2cum s SER 41 Ca 0.05 -0.50 0.02 0.00 0.48 0.00 0.00 55.95 56.00 2cum s SER 41 Cb -0.28 -2.23 0.01 0.00 0.10 0.00 0.00 66.02 63.62 2cum s SER 41 CO 0.02 -0.53 -0.20 0.72 0.98 0.00 0.00 173.24 174.23 2cum s PHE 42 N 2.18 2.48 0.01 5.02 -0.71 -1.08 -1.28 117.98 124.60 2cum s PHE 42 Ca 0.13 -1.25 0.04 0.00 -1.04 0.00 0.00 56.93 54.82 2cum s PHE 42 Cb -0.17 -1.71 -0.02 0.00 -1.21 0.00 0.00 43.02 39.91 2cum s PHE 42 CO 0.13 -0.59 -0.13 -3.38 -1.34 0.00 0.00 175.22 169.91 2cum s HIS 43 N 0.89 1.18 0.35 3.49 -3.43 -1.11 -2.63 115.29 114.02 2cum s HIS 43 Ca -0.06 -0.29 -0.22 0.00 -0.80 0.00 0.00 55.06 53.69 2cum s HIS 43 Cb -0.15 -0.73 -0.10 0.00 -1.43 0.00 0.00 32.58 30.17 2cum s HIS 43 CO -0.02 0.01 0.89 -0.08 -2.00 0.00 0.00 174.74 173.53 2cum s THR 44 N -0.58 4.38 -1.14 -5.38 -1.32 -1.23 -3.01 115.64 107.37 2cum s THR 44 Ca 0.03 1.52 0.14 0.00 -1.21 0.00 0.00 61.69 62.18 2cum s THR 44 Cb -0.06 -3.80 0.16 0.00 -1.51 0.00 0.00 72.50 67.29 2cum s THR 44 CO 0.00 -0.05 1.44 -0.81 -2.21 0.00 0.00 174.62 172.99 2cum n PRO 45 N 0.05 0.07 -1.78 7.08 -0.04 -1.26 -2.98 135.00 136.14 2cum n PRO 45 Ca 0.03 0.22 0.02 0.00 -0.04 0.00 0.00 63.50 63.73 2cum n PRO 45 Cb 0.52 -1.50 0.04 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 -0.03 1.73 0.07 0.55 0.00 -1.26 -5.10 105.19 101.13 2cum n GLY 46 Ca 0.05 -1.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.06 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 0.05 1.87 3.78 -0.02 0.00 -1.16 -5.17 105.19 104.53 2cum n GLY 47 Ca 0.09 -1.00 -0.30 0.00 0.00 0.00 0.00 46.02 44.81 2cum n GLY 47 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2cum s GLN 48 N -2.00 0.22 0.08 1.61 0.74 -1.26 -4.51 119.66 114.54 2cum s GLN 48 Ca 0.00 -0.08 0.04 0.00 0.05 0.00 0.00 55.36 55.36 2cum s GLN 48 Cb -0.00 -1.77 -0.04 0.00 1.10 0.00 0.00 33.01 32.30 2cum s GLN 48 CO 0.00 -2.75 0.06 0.99 -0.55 0.00 0.00 175.29 173.04 2cum s THR 49 N -3.42 4.40 -0.01 -0.34 2.01 -1.26 -3.54 115.64 113.48 2cum s THR 49 Ca 0.70 -0.83 0.02 0.00 0.31 0.00 0.00 61.69 61.89 2cum s THR 49 Cb -0.09 -3.12 -0.00 0.00 0.01 0.00 0.00 72.50 69.30 2cum s THR 49 CO 0.54 0.12 -0.07 -1.58 -0.69 0.00 0.00 174.62 172.94 2cum s GLN 50 N -2.38 0.58 0.08 4.92 2.00 -1.08 -5.02 119.66 118.76 2cum s GLN 50 Ca 0.28 -0.25 0.06 0.00 -2.00 0.00 0.00 55.36 53.45 2cum s GLN 50 Cb -0.12 -0.56 -0.04 0.00 0.80 0.00 0.00 33.01 33.09 2cum s GLN 50 CO 0.21 0.15 -0.08 -1.21 -0.50 0.00 0.00 175.29 173.86 2cum s GLU 51 N -0.14 2.30 -0.05 1.67 2.02 -1.26 -2.64 118.70 120.60 2cum s GLU 51 Ca 0.02 -0.92 0.01 0.00 0.02 0.00 0.00 54.97 54.10 2cum s GLU 51 Cb -0.03 -2.39 0.02 0.00 0.10 0.00 0.00 34.13 31.83 2cum s GLU 51 CO -0.00 0.54 -0.04 0.42 0.02 0.00 0.00 175.26 176.19 2cum s ILE 52 N -1.18 0.55 -0.29 -1.63 1.01 -1.16 -5.04 121.20 113.47 2cum s ILE 52 Ca 0.21 -0.11 -0.24 0.00 0.00 0.00 0.00 60.65 60.51 2cum s ILE 52 Cb -0.11 -0.59 0.00 0.00 0.01 0.00 0.00 42.46 41.77 2cum s ILE 52 CO 0.13 0.24 0.83 -0.22 0.00 0.00 0.00 174.94 175.92 2cum s LEU 53 N 1.09 4.07 0.46 2.97 1.98 -1.26 -2.96 118.68 125.02 2cum s LEU 53 Ca -0.08 0.83 -0.09 0.00 -2.89 0.00 0.00 54.13 51.90 2cum s LEU 53 Cb -0.14 -3.16 -0.05 0.00 0.66 0.00 0.00 46.19 43.49 2cum s LEU 53 CO -0.01 -0.61 0.81 -0.76 -1.89 0.00 0.00 176.35 173.90 2cum s LEU 54 N 2.99 3.70 0.21 -0.68 2.01 -0.85 -4.97 118.68 121.08 2cum s LEU 54 Ca 0.35 1.12 0.22 0.00 0.01 0.00 0.00 54.13 55.82 2cum s LEU 54 Cb -0.14 -4.04 0.91 0.00 0.01 0.00 0.00 46.19 42.93 2cum s LEU 54 CO 0.11 -0.51 1.66 -0.81 1.01 0.00 0.00 176.35 177.81 2cum n PRO 55 N -1.76 0.16 -2.45 1.29 -0.04 -1.26 -4.29 135.00 126.64 2cum n PRO 55 Ca 0.02 0.39 -0.04 0.00 -0.04 0.00 0.00 63.50 63.83 2cum n PRO 55 Cb 0.54 -1.80 0.01 0.00 -0.04 0.00 0.00 33.50 32.21 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 -0.02 -1.08 0.00 0.55 0.00 -1.26 -4.89 105.19 98.49 2cum n GLY 56 Ca 0.02 0.70 0.00 0.00 0.00 0.00 0.00 46.02 46.74 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 -0.63 0.00 2.87 -0.02 0.00 -1.26 -4.82 105.19 101.33 2cum n GLY 57 Ca 0.06 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.88 2cum n GLY 57 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 2cum n ILE 58 N 0.00 0.00 -0.46 -0.61 -5.35 -1.26 -5.07 119.36 106.61 2cum n ILE 58 Ca 0.00 -2.10 0.00 0.00 -0.27 0.00 0.00 62.75 60.38 2cum n ILE 58 Cb 0.00 0.89 0.00 0.00 -1.74 0.00 0.00 39.64 38.79 2cum n ILE 58 CO 0.00 0.00 0.00 0.35 -1.76 0.00 0.00 176.55 175.14 2cum n THR 59 N -0.69 0.00 -3.63 7.28 -2.24 -1.26 -4.78 114.28 108.96 2cum n THR 59 Ca 0.00 -0.20 -0.04 0.00 -2.27 0.00 0.00 64.05 61.54 2cum n THR 59 Cb 0.53 1.46 -0.06 0.00 -2.10 0.00 0.00 70.33 70.16 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 -0.09 -0.93 -0.02 3.42 1.04 -1.26 -0.25 113.70 115.61 2cum s SER 60 Ca 0.00 1.40 0.07 0.00 0.48 0.00 0.00 55.95 57.89 2cum s SER 60 Cb 0.00 1.67 -0.02 0.00 0.10 0.00 0.00 66.02 67.77 2cum s SER 60 CO 0.00 -0.21 -0.21 -2.28 0.98 0.00 0.00 173.24 171.52 2cum s HIS 61 N 2.05 2.48 -0.10 5.02 2.46 -1.01 -4.97 115.29 121.22 2cum s HIS 61 Ca -0.08 -0.32 -0.14 0.00 0.47 0.00 0.00 55.06 54.98 2cum s HIS 61 Cb -0.07 -1.53 -0.05 0.00 -0.13 0.00 0.00 32.58 30.80 2cum s HIS 61 CO -0.19 0.08 0.35 -1.14 -2.47 0.00 0.00 174.74 171.36 2cum s GLN 62 N -0.77 4.09 -0.11 2.88 2.00 -1.26 -2.55 119.66 123.94 2cum s GLN 62 Ca 0.11 0.23 -0.06 0.00 -2.00 0.00 0.00 55.36 53.64 2cum s GLN 62 Cb -0.10 -3.34 -0.04 0.00 0.80 0.00 0.00 33.01 30.32 2cum s GLN 62 CO 0.00 0.41 0.11 -0.51 -0.50 0.00 0.00 175.29 174.81 2cum s LEU 63 N -0.10 4.23 0.14 3.68 1.43 -0.31 -5.02 118.68 122.73 2cum s LEU 63 Ca 0.20 0.40 0.11 0.00 -1.03 0.00 0.00 54.13 53.81 2cum s LEU 63 Cb -0.14 -2.04 -0.04 0.00 0.03 0.00 0.00 46.19 44.00 2cum s LEU 63 CO 0.08 0.40 -0.26 -0.76 0.23 0.00 0.00 176.35 176.03 2cum s LEU 64 N -1.03 2.34 -0.16 1.79 2.01 -1.26 -3.17 118.68 119.20 2cum s LEU 64 Ca 0.15 -0.77 -0.05 0.00 0.01 0.00 0.00 54.13 53.47 2cum s LEU 64 Cb -0.12 -1.21 0.01 0.00 0.01 0.00 0.00 46.19 44.88 2cum s LEU 64 CO 0.04 0.17 0.20 0.61 1.01 0.00 0.00 176.35 178.37 2cum n GLY 65 N 0.80 -1.32 3.34 -3.19 0.00 -1.26 -5.07 105.19 98.49 2cum n GLY 65 Ca -0.17 0.36 -0.17 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.47 2.15 0.06 0.99 1.43 -1.26 -5.09 118.68 115.50 2cum s LEU 66 Ca 0.08 -1.24 -0.03 0.00 -1.03 0.00 0.00 54.13 51.91 2cum s LEU 66 Cb -0.02 -0.26 -0.05 0.00 0.03 0.00 0.00 46.19 45.89 2cum s LEU 66 CO 0.30 -0.53 0.26 -0.36 0.23 0.00 0.00 176.35 176.25 2cum s PHE 67 N -3.43 3.52 0.07 0.29 0.08 -1.26 -4.82 117.98 112.42 2cum s PHE 67 Ca 0.30 0.41 -0.31 0.00 0.12 0.00 0.00 56.93 57.45 2cum s PHE 67 Cb 0.06 -1.88 -0.07 0.00 -0.57 0.00 0.00 43.02 40.56 2cum s PHE 67 CO 0.09 0.56 1.40 -1.25 -0.10 0.00 0.00 175.22 175.92 2cum s PRO 68 N -2.32 4.31 -1.48 0.24 0.04 -1.26 -2.84 135.00 131.69 2cum s PRO 68 Ca 0.34 2.03 -0.03 0.00 0.04 0.00 0.00 61.00 63.38 2cum s PRO 68 Cb -0.13 -3.38 0.01 0.00 0.04 0.00 0.00 34.50 31.04 2cum s PRO 68 CO 0.23 -0.49 0.31 0.45 0.04 0.00 0.00 177.00 177.55 2cum n SER 69 N 4.52 -5.25 -4.40 6.66 2.88 0.28 -4.96 113.62 113.35 2cum n SER 69 Ca 0.12 -0.14 -0.35 0.00 -1.33 0.00 0.00 58.87 57.17 2cum n SER 69 Cb 0.43 -4.32 -0.13 0.00 -0.75 0.00 0.00 64.21 59.43 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 -2.99 3.81 0.30 2.46 2.01 -1.13 -4.78 115.64 115.31 2cum s THR 70 Ca 0.18 -0.35 -0.29 0.00 0.31 0.00 0.00 61.69 61.54 2cum s THR 70 Cb -0.09 -2.74 -0.10 0.00 0.01 0.00 0.00 72.50 69.59 2cum s THR 70 CO 0.22 0.41 1.16 -0.55 -0.69 0.00 0.00 174.62 175.18 2cum s SER 71 N 1.24 7.12 0.00 3.53 0.15 -1.26 -3.54 113.70 120.94 2cum s SER 71 Ca 0.03 2.40 0.03 0.00 0.70 0.00 0.00 55.95 59.12 2cum s SER 71 Cb -0.15 -2.63 -0.01 0.00 -1.71 0.00 0.00 66.02 61.52 2cum s SER 71 CO 0.01 -0.26 -0.10 -0.31 1.20 0.00 0.00 173.24 173.77 2cum s TYR 72 N -1.16 0.93 -0.43 3.44 2.02 -0.78 -4.18 117.35 117.19 2cum s TYR 72 Ca 0.46 -0.22 -0.09 0.00 -0.37 0.00 0.00 57.07 56.85 2cum s TYR 72 Cb -0.34 -0.59 0.09 0.00 -0.40 0.00 0.00 41.96 40.72 2cum s TYR 72 CO 0.45 -0.01 0.27 1.21 -1.57 0.00 0.00 175.55 175.90 2cum s ASN 73 N -0.46 5.61 0.01 2.29 3.84 -1.16 -2.70 114.94 122.37 2cum s ASN 73 Ca 0.03 -1.65 -0.09 0.00 0.21 0.00 0.00 52.86 51.35 2cum s ASN 73 Cb -0.05 -1.98 -0.05 0.00 -0.55 0.00 0.00 41.25 38.62 2cum s ASN 73 CO -0.00 -0.58 0.32 0.00 -2.79 0.00 0.00 177.10 174.05 2cum s ALA 74 N 1.38 3.78 -0.09 1.71 0.00 -1.16 -2.76 121.76 124.63 2cum s ALA 74 Ca 0.04 -0.45 -0.01 0.00 0.00 0.00 0.00 51.96 51.55 2cum s ALA 74 Cb -0.24 -2.19 0.03 0.00 0.00 0.00 0.00 23.12 20.72 2cum s ALA 74 CO 0.01 0.58 -0.04 0.50 0.00 0.00 0.00 175.76 176.81 2cum s ARG 75 N -1.56 1.09 -0.40 0.00 3.52 -0.41 -2.64 118.95 118.55 2cum s ARG 75 Ca 0.27 -0.09 -0.16 0.00 -0.13 0.00 0.00 55.73 55.62 2cum s ARG 75 Cb -0.14 -1.28 0.01 0.00 -1.56 0.00 0.00 34.95 31.98 2cum s ARG 75 CO 0.15 -0.27 0.37 -1.17 -0.81 0.00 0.00 175.30 173.56 2cum s LEU 76 N 1.78 4.85 -0.11 -0.88 2.96 -1.19 -1.48 118.68 124.61 2cum s LEU 76 Ca 0.04 -0.66 0.00 0.00 -0.22 0.00 0.00 54.13 53.30 2cum s LEU 76 Cb -0.13 -2.30 0.02 0.00 0.50 0.00 0.00 46.19 44.29 2cum s LEU 76 CO -0.06 -0.48 -0.11 -1.58 -1.32 0.00 0.00 176.35 172.80 2cum s GLN 77 N 1.96 1.78 -0.07 1.98 0.74 -0.44 -3.06 119.66 122.55 2cum s GLN 77 Ca 0.10 -0.38 -0.06 0.00 0.05 0.00 0.00 55.36 55.07 2cum s GLN 77 Cb -0.18 -1.69 -0.04 0.00 1.10 0.00 0.00 33.01 32.21 2cum s GLN 77 CO 0.12 -0.18 0.17 0.00 -0.55 0.00 0.00 175.29 174.85 2cum s ALA 78 N 1.39 3.90 -0.27 1.58 0.00 -1.26 0.92 121.76 128.01 2cum s ALA 78 Ca 0.00 -0.66 -0.21 0.00 0.00 0.00 0.00 51.96 51.09 2cum s ALA 78 Cb -0.13 -1.96 -0.01 0.00 0.00 0.00 0.00 23.12 21.01 2cum s ALA 78 CO -0.06 0.66 0.65 -1.64 0.00 0.00 0.00 175.76 175.37 2cum s MET 79 N -1.38 4.04 0.23 0.00 1.00 -0.45 -4.14 119.30 118.60 2cum s MET 79 Ca 0.20 0.50 0.09 0.00 0.00 0.00 0.00 55.69 56.48 2cum s MET 79 Cb -0.12 -3.68 -0.04 0.00 0.00 0.00 0.00 34.83 30.98 2cum s MET 79 CO 0.10 -0.49 -0.05 -1.58 0.00 0.00 0.00 175.02 173.00 2cum s TRP 80 N 2.59 2.65 -0.34 -0.03 0.51 -0.22 -1.41 118.94 122.69 2cum s TRP 80 Ca 0.27 -0.23 -0.42 0.00 -2.12 0.00 0.00 56.10 53.60 2cum s TRP 80 Cb -0.15 -1.22 -0.17 0.00 -0.81 0.00 0.00 33.47 31.12 2cum s TRP 80 CO 0.10 0.58 1.71 0.41 -0.51 0.00 0.00 176.95 179.24 2cum n GLY 81 N -0.49 0.68 3.28 0.98 0.00 -1.26 -0.85 105.19 107.53 2cum n GLY 81 Ca -0.08 0.95 -0.24 0.00 0.00 0.00 0.00 46.02 46.65 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 5.01 -1.06 -3.53 1.61 1.13 -1.26 -4.80 117.38 114.48 2cum n GLN 82 Ca 0.28 0.08 -0.16 0.00 -1.94 0.00 0.00 57.00 55.25 2cum n GLN 82 Cb 0.08 -3.18 -0.06 0.00 0.11 0.00 0.00 30.24 27.19 2cum n GLN 82 CO 0.00 0.00 0.00 -1.12 -1.44 0.00 0.00 177.06 174.50 2cum s SER 83 N -2.33 -0.60 -0.30 1.08 0.01 -0.03 -5.14 113.70 106.39 2cum s SER 83 Ca 0.47 0.65 -0.02 0.00 1.31 0.00 0.00 55.95 58.36 2cum s SER 83 Cb -0.28 0.50 0.10 0.00 0.21 0.00 0.00 66.02 66.55 2cum s SER 83 CO 0.58 -0.57 0.11 -0.76 0.41 0.00 0.00 173.24 173.01 2cum s LEU 84 N -1.21 1.56 0.75 2.44 1.43 -1.26 -1.06 118.68 121.34 2cum s LEU 84 Ca -0.09 -1.46 -0.15 0.00 -1.03 0.00 0.00 54.13 51.40 2cum s LEU 84 Cb -0.00 -0.66 0.04 0.00 0.03 0.00 0.00 46.19 45.60 2cum s LEU 84 CO 0.08 -0.42 1.17 0.18 0.23 0.00 0.00 176.35 177.59 2cum n LEU 85 N 5.00 4.62 -4.63 1.79 4.77 -1.26 -4.90 117.00 122.39 2cum n LEU 85 Ca -0.04 0.66 -0.43 0.00 -0.03 0.00 0.00 56.01 56.18 2cum n LEU 85 Cb 0.42 -1.50 -0.03 0.00 -2.33 0.00 0.00 43.42 39.99 2cum n LEU 85 CO 0.09 -1.60 1.35 -2.16 -1.33 0.00 0.00 177.39 173.74 2cum s PRO 86 N -3.76 3.87 1.07 3.23 0.04 -1.26 -4.69 135.00 133.49 2cum s PRO 86 Ca 0.76 1.72 -0.14 0.00 0.04 0.00 0.00 61.00 63.37 2cum s PRO 86 Cb -0.32 -4.01 0.22 0.00 0.04 0.00 0.00 34.50 30.43 2cum s PRO 86 CO 0.48 -1.21 1.10 -1.25 0.04 0.00 0.00 177.00 176.16 2cum s PRO 87 N 4.53 -0.13 -0.17 0.56 0.04 -1.26 -4.81 135.00 133.77 2cum s PRO 87 Ca 0.71 0.32 0.01 0.00 0.04 0.00 0.00 61.00 62.07 2cum s PRO 87 Cb -0.26 -1.69 0.02 0.00 0.04 0.00 0.00 34.50 32.61 2cum s PRO 87 CO 0.28 -3.06 -0.19 0.14 0.04 0.00 0.00 177.00 174.21 2cum s VAL 88 N -2.98 1.97 -0.15 -0.36 -7.23 -1.17 -4.94 120.40 105.53 2cum s VAL 88 Ca 0.67 -0.89 -0.10 0.00 -1.81 0.00 0.00 61.98 59.85 2cum s VAL 88 Cb -0.16 -1.79 -0.05 0.00 0.56 0.00 0.00 36.38 34.95 2cum s VAL 88 CO 0.57 0.53 0.18 -0.94 -0.31 0.00 0.00 175.10 175.12 2cum s SER 89 N 1.25 6.34 0.00 4.85 1.04 -1.26 -3.19 113.70 122.73 2cum s SER 89 Ca 0.03 0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.86 2cum s SER 89 Cb -0.13 -2.11 -0.00 0.00 0.10 0.00 0.00 66.02 63.87 2cum s SER 89 CO -0.11 0.25 -0.01 0.28 0.98 0.00 0.00 173.24 174.64 2cum s THR 90 N -0.18 0.03 -0.19 2.02 -1.32 -1.08 -5.03 115.64 109.89 2cum s THR 90 Ca 0.13 -0.22 -0.09 0.00 -1.21 0.00 0.00 61.69 60.30 2cum s THR 90 Cb -0.12 -0.08 -0.05 0.00 -1.51 0.00 0.00 72.50 70.75 2cum s THR 90 CO 0.02 -0.12 0.11 -0.94 -2.21 0.00 0.00 174.62 171.48 2cum s SER 91 N -0.35 6.02 -0.01 8.08 1.04 -1.26 -2.97 113.70 124.26 2cum s SER 91 Ca -0.04 0.18 0.01 0.00 0.48 0.00 0.00 55.95 56.59 2cum s SER 91 Cb -0.02 -2.05 0.00 0.00 0.10 0.00 0.00 66.02 64.05 2cum s SER 91 CO -0.00 0.18 -0.04 0.72 0.98 0.00 0.00 173.24 175.07 2cum s PHE 92 N 0.37 0.44 -0.10 5.02 -0.71 -1.10 -4.98 117.98 116.92 2cum s PHE 92 Ca 0.06 -0.08 -0.04 0.00 -1.04 0.00 0.00 56.93 55.84 2cum s PHE 92 Cb -0.11 -0.33 -0.04 0.00 -1.21 0.00 0.00 43.02 41.33 2cum s PHE 92 CO -0.01 -0.04 0.05 0.99 -1.34 0.00 0.00 175.22 174.87 2cum s THR 93 N 0.15 4.76 0.51 -4.49 2.01 -1.26 -1.87 115.64 115.45 2cum s THR 93 Ca -0.01 -0.08 -0.06 0.00 0.31 0.00 0.00 61.69 61.85 2cum s THR 93 Cb -0.05 -3.03 -0.03 0.00 0.01 0.00 0.00 72.50 69.40 2cum s THR 93 CO -0.00 0.61 0.82 0.42 -0.69 0.00 0.00 174.62 175.78 2cum s THR 94 N -0.94 4.67 0.00 -0.82 -4.23 -1.23 -4.86 115.64 108.22 2cum s THR 94 Ca 0.14 0.21 0.00 0.00 -1.18 0.00 0.00 61.69 60.86 2cum s THR 94 Cb -0.12 -3.79 0.00 0.00 1.34 0.00 0.00 72.50 69.93 2cum s THR 94 CO 0.03 -0.80 0.00 0.61 -0.54 0.00 0.00 174.62 173.92 2cum n GLY 95 N -2.35 -1.44 2.95 3.99 0.00 -1.26 -2.90 105.19 104.19 2cum n GLY 95 Ca 0.02 -1.28 -0.11 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.28 0.18 -0.82 -0.02 0.00 -1.26 1.00 107.32 106.12 2cum s GLY 96 Ca 0.00 -0.38 -0.21 0.00 0.00 0.00 0.00 44.72 44.14 2cum s GLY 96 CO 0.00 -0.42 1.08 1.08 0.00 0.00 0.00 173.10 174.85 2cum s LEU 97 N -0.89 4.63 -0.50 0.66 1.43 -1.26 -4.82 118.68 117.93 2cum s LEU 97 Ca -0.09 -1.53 0.08 0.00 -1.03 0.00 0.00 54.13 51.56 2cum s LEU 97 Cb -0.06 -2.42 0.29 0.00 0.03 0.00 0.00 46.19 44.02 2cum s LEU 97 CO -0.01 -1.27 0.71 -2.11 0.23 0.00 0.00 176.35 173.90 2cum n ARG 98 N 7.26 1.76 -1.33 1.70 1.85 -1.26 -5.11 116.66 121.53 2cum n ARG 98 Ca 0.12 -3.98 -0.41 0.00 -1.00 0.00 0.00 57.85 52.58 2cum n ARG 98 Cb 0.48 -1.81 0.01 0.00 -1.05 0.00 0.00 32.46 30.09 2cum n ARG 98 CO 0.00 0.00 0.00 -0.89 -0.01 0.00 0.00 177.63 176.73 2cum n ILE 99 N 0.73 0.88 -4.16 8.89 -0.00 -1.26 -4.99 119.36 119.43 2cum n ILE 99 Ca 0.26 -0.50 -0.10 0.00 -0.00 0.00 0.00 62.75 62.41 2cum n ILE 99 Cb 0.49 -0.16 -0.10 0.00 -0.00 0.00 0.00 39.64 39.87 2cum n ILE 99 CO 0.00 0.00 0.00 -0.94 -0.00 0.00 0.00 176.55 175.61 2cum s SER 100 N -1.01 0.60 -0.39 4.38 1.04 -1.26 -5.11 113.70 111.95 2cum s SER 100 Ca 0.60 -1.16 0.09 0.00 0.48 0.00 0.00 55.95 55.96 2cum s SER 100 Cb -0.59 0.23 0.27 0.00 0.10 0.00 0.00 66.02 66.03 2cum s SER 100 CO 0.62 -0.66 0.57 0.61 0.98 0.00 0.00 173.24 175.36 2cum n GLY 101 N -0.09 2.95 3.67 7.32 0.00 -1.26 -5.11 105.19 112.67 2cum n GLY 101 Ca -0.07 -1.56 -0.42 0.00 0.00 0.00 0.00 46.02 43.96 2cum n GLY 101 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cum s PRO 102 N -1.39 4.23 -0.12 1.61 0.04 -1.26 -5.01 135.00 133.10 2cum s PRO 102 Ca 0.36 2.02 -0.08 0.00 0.04 0.00 0.00 61.00 63.34 2cum s PRO 102 Cb 0.21 -3.75 -0.04 0.00 0.04 0.00 0.00 34.50 30.95 2cum s PRO 102 CO -0.11 -0.71 0.15 -1.12 0.04 0.00 0.00 177.00 175.26 2cum s SER 103 N 2.45 6.39 0.12 6.66 0.01 -1.26 -5.02 113.70 123.05 2cum s SER 103 Ca 0.66 0.47 -0.30 0.00 1.31 0.00 0.00 55.95 58.09 2cum s SER 103 Cb -0.31 -2.08 -0.09 0.00 0.21 0.00 0.00 66.02 63.76 2cum s SER 103 CO 0.26 0.39 1.59 0.28 0.41 0.00 0.00 173.24 176.17 2cum h SER 104 N 5.13 -1.17 0.00 2.44 0.02 -2.08 -3.58 113.55 114.31 2cum h SER 104 Ca -0.54 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 60.55 2cum h SER 104 Cb 1.22 0.45 0.00 0.00 0.14 0.00 0.00 62.40 64.21 2cum h SER 104 CO 0.60 -0.46 0.00 0.61 -1.14 0.00 0.00 176.83 176.44