#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kfs s PRO 2 N 0.00 4.14 -0.40 0.03 0.04 -1.26 -4.96 135.00 132.59 2kfs s PRO 2 Ca 0.00 2.57 -0.05 0.00 0.04 0.00 0.00 61.00 63.56 2kfs s PRO 2 Cb 0.00 -4.03 0.09 0.00 0.04 0.00 0.00 34.50 30.61 2kfs s PRO 2 CO 0.00 -0.92 0.21 0.20 0.04 0.00 0.00 177.00 176.53 2kfs s GLY 3 N 3.97 1.96 0.13 0.56 0.00 -1.26 -5.06 107.32 107.62 2kfs s GLY 3 Ca 0.85 -2.32 -0.30 0.00 0.00 0.00 0.00 44.72 42.95 2kfs s GLY 3 CO 0.39 0.98 1.22 -1.60 0.00 0.00 0.00 173.10 174.08 2kfs s ARG 4 N 1.26 4.45 0.32 2.90 3.52 -1.26 -5.02 118.95 125.13 2kfs s ARG 4 Ca 0.05 1.85 -0.10 0.00 -0.13 0.00 0.00 55.73 57.40 2kfs s ARG 4 Cb -0.23 -3.28 -0.07 0.00 -1.56 0.00 0.00 34.95 29.81 2kfs s ARG 4 CO -0.02 -0.18 0.65 0.00 -0.81 0.00 0.00 175.30 174.94 2kfs s ALA 5 N 0.48 3.47 -1.08 6.12 0.00 -1.26 -5.01 121.76 124.48 2kfs s ALA 5 Ca 0.56 -0.27 -0.17 0.00 0.00 0.00 0.00 51.96 52.08 2kfs s ALA 5 Cb -0.32 -2.54 0.13 0.00 0.00 0.00 0.00 23.12 20.39 2kfs s ALA 5 CO 0.33 0.24 1.35 -1.25 0.00 0.00 0.00 175.76 176.43 2kfs s PRO 6 N -3.37 3.83 -0.88 0.00 0.05 -1.26 -4.96 135.00 128.41 2kfs s PRO 6 Ca 0.49 -2.02 -0.23 0.00 0.05 0.00 0.00 61.00 59.29 2kfs s PRO 6 Cb -0.11 -5.09 0.07 0.00 0.05 0.00 0.00 34.50 29.42 2kfs s PRO 6 CO 0.26 -1.87 1.24 0.20 0.05 0.00 0.00 177.00 176.88 2kfs s GLY 7 N 3.55 1.38 0.32 0.56 0.00 -1.26 -4.96 107.32 106.91 2kfs s GLY 7 Ca 0.40 -2.15 0.07 0.00 0.00 0.00 0.00 44.72 43.04 2kfs s GLY 7 CO -0.04 2.39 -0.04 -0.45 0.00 0.00 0.00 173.10 174.96 2kfs s SER 8 N 4.15 3.08 0.22 1.64 0.15 -1.26 -5.12 113.70 116.56 2kfs s SER 8 Ca 0.36 -1.25 -0.30 0.00 0.70 0.00 0.00 55.95 55.46 2kfs s SER 8 Cb -0.06 -0.23 -0.08 0.00 -1.71 0.00 0.00 66.02 63.94 2kfs s SER 8 CO -0.01 -0.38 1.16 -0.89 1.20 0.00 0.00 173.24 174.32 2kfs s THR 9 N -2.93 3.56 0.51 6.45 2.01 -1.26 -5.05 115.64 118.93 2kfs s THR 9 Ca 0.32 1.40 -0.06 0.00 0.31 0.00 0.00 61.69 63.66 2kfs s THR 9 Cb 0.05 -3.89 0.11 0.00 0.01 0.00 0.00 72.50 68.78 2kfs s THR 9 CO 0.14 0.26 0.69 0.18 -0.69 0.00 0.00 174.62 175.21 2kfs n LEU 10 N 2.02 0.00 -4.68 4.42 4.77 -1.26 -4.98 117.00 117.29 2kfs n LEU 10 Ca 0.02 -0.98 -0.42 0.00 -0.03 0.00 0.00 56.01 54.60 2kfs n LEU 10 Cb 0.45 -0.50 -0.03 0.00 -2.33 0.00 0.00 43.42 41.01 2kfs n LEU 10 CO 0.55 -0.94 1.37 0.00 -1.33 0.00 0.00 177.39 177.04 2kfs s ALA 11 N -3.60 3.65 -0.32 -1.18 0.00 -1.26 -4.92 121.76 114.13 2kfs s ALA 11 Ca 0.41 1.14 -0.29 0.00 0.00 0.00 0.00 51.96 53.22 2kfs s ALA 11 Cb -0.02 -3.73 0.01 0.00 0.00 0.00 0.00 23.12 19.39 2kfs s ALA 11 CO 0.28 -1.24 1.20 0.50 0.00 0.00 0.00 175.76 176.51 2kfs s ARG 12 N 3.25 3.97 -0.48 0.00 3.52 -1.26 -4.97 118.95 122.97 2kfs s ARG 12 Ca 0.75 1.15 -0.03 0.00 -0.13 0.00 0.00 55.73 57.47 2kfs s ARG 12 Cb -0.38 -3.82 0.13 0.00 -1.56 0.00 0.00 34.95 29.31 2kfs s ARG 12 CO 0.33 -1.05 0.29 0.14 -0.81 0.00 0.00 175.30 174.20 2kfs s VAL 13 N 4.08 3.45 -0.15 7.11 -7.23 -1.26 -4.90 120.40 121.50 2kfs s VAL 13 Ca 0.52 -2.37 -0.25 0.00 -1.81 0.00 0.00 61.98 58.07 2kfs s VAL 13 Cb -0.14 -3.32 -0.22 0.00 0.56 0.00 0.00 36.38 33.25 2kfs s VAL 13 CO 0.21 -0.76 0.57 1.23 -0.31 0.00 0.00 175.10 176.03 2kfs h GLY 14 N 7.70 0.00 0.00 2.32 0.00 -1.94 -3.43 103.07 107.72 2kfs h GLY 14 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.24 2kfs h GLY 14 CO 0.71 0.00 0.00 -1.26 0.00 0.00 0.00 176.54 175.99 2kfs n SER 15 N -4.58 0.00 -4.36 0.19 2.88 -1.24 -4.42 113.62 102.10 2kfs n SER 15 Ca -0.15 0.00 -0.35 0.00 -1.33 0.00 0.00 58.87 57.04 2kfs n SER 15 Cb 0.49 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.82 2kfs n SER 15 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 2kfs s ILE 16 N -2.00 3.65 0.38 2.46 1.09 -1.21 -5.01 121.20 120.56 2kfs s ILE 16 Ca 0.00 -0.40 -0.25 0.00 -1.10 0.00 0.00 60.65 58.90 2kfs s ILE 16 Cb 0.00 -2.67 -0.09 0.00 -1.06 0.00 0.00 42.46 38.64 2kfs s ILE 16 CO 0.00 0.41 1.11 -2.84 -0.10 0.00 0.00 174.94 173.51 2kfs s PRO 17 N 1.42 4.18 -0.08 2.79 0.02 -1.26 -4.82 135.00 137.25 2kfs s PRO 17 Ca 0.05 1.69 -0.26 0.00 0.02 0.00 0.00 61.00 62.50 2kfs s PRO 17 Cb -0.14 -2.69 -0.03 0.00 0.02 0.00 0.00 34.50 31.66 2kfs s PRO 17 CO -0.01 -0.17 0.83 0.00 -0.33 0.00 0.00 177.00 177.32 2kfs s ALA 18 N -1.48 3.34 0.00 -1.55 0.00 -1.26 -4.54 121.76 116.26 2kfs s ALA 18 Ca 0.56 0.23 0.00 0.00 0.00 0.00 0.00 51.96 52.75 2kfs s ALA 18 Cb -0.27 -3.16 0.00 0.00 0.00 0.00 0.00 23.12 19.69 2kfs s ALA 18 CO 0.34 -0.30 0.00 0.41 0.00 0.00 0.00 175.76 176.21 2kfs n GLY 19 N 3.14 1.17 3.70 0.00 0.00 -1.26 -4.66 105.19 107.28 2kfs n GLY 19 Ca 0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.68 2kfs n GLY 19 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kfs s ASP 20 N 0.50 6.45 0.28 1.61 2.15 -1.26 -2.24 116.67 124.16 2kfs s ASP 20 Ca 0.00 0.53 -0.29 0.00 0.43 0.00 0.00 52.55 53.22 2kfs s ASP 20 Cb 0.00 -2.21 -0.10 0.00 -0.30 0.00 0.00 42.92 40.31 2kfs s ASP 20 CO 0.00 0.02 1.23 -0.62 -0.17 0.00 0.00 175.17 175.63 2kfs s ASP 21 N 0.73 6.98 0.00 -0.34 2.15 -0.98 -4.46 116.67 120.75 2kfs s ASP 21 Ca 0.18 2.47 0.22 0.00 0.43 0.00 0.00 52.55 55.85 2kfs s ASP 21 Cb -0.14 -2.63 -0.12 0.00 -0.30 0.00 0.00 42.92 39.73 2kfs s ASP 21 CO 0.06 -0.39 0.94 0.52 -0.17 0.00 0.00 175.17 176.13 2kfs n VAL 22 N 1.35 0.02 -1.88 1.11 0.31 -1.26 -4.91 118.33 113.06 2kfs n VAL 22 Ca 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 2kfs n VAL 22 Cb 0.43 0.74 0.00 0.00 -0.91 0.00 0.00 33.84 34.10 2kfs n VAL 22 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 2kfs n LEU 23 N -1.61 0.00 -4.69 7.52 4.77 -1.26 -5.05 117.00 116.68 2kfs n LEU 23 Ca 0.03 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.66 2kfs n LEU 23 Cb 0.36 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.36 2kfs n LEU 23 CO 0.42 -0.49 -0.29 -0.62 -1.33 0.00 0.00 177.39 175.08 2kfs s ASP 24 N -1.00 5.41 0.59 -1.43 2.15 -1.26 -5.01 116.67 116.12 2kfs s ASP 24 Ca 0.00 0.17 0.29 0.00 0.43 0.00 0.00 52.55 53.44 2kfs s ASP 24 Cb 0.00 -1.63 1.42 0.00 -0.30 0.00 0.00 42.92 42.41 2kfs s ASP 24 CO 0.00 0.35 1.82 -0.65 -0.17 0.00 0.00 175.17 176.52 2kfs h PRO 25 N 5.39 0.00 -0.01 4.34 0.11 -1.98 0.59 132.00 140.45 2kfs h PRO 25 Ca -0.49 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 2kfs h PRO 25 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 2kfs h PRO 25 CO 0.57 0.00 -0.15 -3.47 -0.21 0.00 0.00 178.00 174.74 2kfs n ASP 26 N -3.68 0.87 -4.78 -2.05 2.03 -1.26 -4.89 116.55 102.79 2kfs n ASP 26 Ca 0.11 -0.89 -0.37 0.00 0.52 0.00 0.00 54.79 54.16 2kfs n ASP 26 Cb 0.80 0.03 -0.04 0.00 -0.72 0.00 0.00 41.12 41.20 2kfs n ASP 26 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 2kfs s GLU 27 N -2.38 4.16 -0.01 -0.67 0.41 0.20 -4.94 118.70 115.47 2kfs s GLU 27 Ca 0.29 1.56 -0.34 0.00 -0.41 0.00 0.00 54.97 56.07 2kfs s GLU 27 Cb 0.20 -2.58 -0.13 0.00 -1.78 0.00 0.00 34.13 29.84 2kfs s GLU 27 CO 0.46 -0.15 1.76 -0.35 -0.49 0.00 0.00 175.26 176.49 2kfs n PRO 28 N -0.01 2.09 -4.18 0.39 -0.04 -1.26 -4.96 135.00 127.03 2kfs n PRO 28 Ca 0.05 0.76 -0.11 0.00 -0.04 0.00 0.00 63.50 64.16 2kfs n PRO 28 Cb 0.49 -2.57 -0.10 0.00 -0.04 0.00 0.00 33.50 31.28 2kfs n PRO 28 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 2kfs s THR 29 N 2.89 0.02 0.27 0.52 -4.23 -1.26 -3.60 115.64 110.25 2kfs s THR 29 Ca 0.88 -1.95 0.08 0.00 -1.18 0.00 0.00 61.69 59.52 2kfs s THR 29 Cb -0.71 -2.38 -0.04 0.00 1.34 0.00 0.00 72.50 70.70 2kfs s THR 29 CO 0.47 -0.10 0.09 -0.31 -0.54 0.00 0.00 174.62 174.24 2kfs s TYR 30 N -4.13 2.88 0.12 3.99 2.02 0.16 -4.82 117.35 117.56 2kfs s TYR 30 Ca 0.35 -0.19 0.02 0.00 -0.37 0.00 0.00 57.07 56.88 2kfs s TYR 30 Cb 0.07 -1.32 -0.04 0.00 -0.40 0.00 0.00 41.96 40.27 2kfs s TYR 30 CO 0.10 0.56 -0.05 0.34 -1.57 0.00 0.00 175.55 174.92 2kfs s ASP 31 N -3.76 1.13 0.13 2.29 -1.08 -1.26 -0.68 116.67 113.43 2kfs s ASP 31 Ca 0.33 -1.05 -0.23 0.00 -0.52 0.00 0.00 52.55 51.08 2kfs s ASP 31 Cb -0.07 0.11 -0.02 0.00 -1.46 0.00 0.00 42.92 41.48 2kfs s ASP 31 CO 0.22 -0.50 1.66 -0.07 0.52 0.00 0.00 175.17 177.01 2kfs h LEU 32 N 2.90 -0.53 -1.40 -1.34 4.07 -1.98 0.14 115.31 117.16 2kfs h LEU 32 Ca -0.36 0.09 0.03 0.00 0.08 0.00 0.00 57.88 57.73 2kfs h LEU 32 Cb 1.17 0.25 -0.04 0.00 1.08 0.00 0.00 40.66 43.13 2kfs h LEU 32 CO 0.64 -0.22 0.43 1.55 -1.08 0.00 0.00 178.44 179.76 2kfs h PRO 33 N -0.22 0.77 -0.45 1.13 0.13 -1.98 0.26 132.00 131.64 2kfs h PRO 33 Ca 0.09 -0.05 -0.10 0.00 -0.87 0.00 0.00 66.00 65.08 2kfs h PRO 33 Cb 0.36 -0.17 -0.02 0.00 0.13 0.00 0.00 31.00 31.30 2kfs h PRO 33 CO -0.25 0.51 -0.13 -0.09 -0.23 0.00 0.00 178.00 177.81 2kfs h ARG 34 N 0.79 0.84 -0.35 0.86 9.65 -1.70 -0.88 114.38 123.58 2kfs h ARG 34 Ca 0.25 -0.29 -0.15 0.00 -1.10 0.00 0.00 59.98 58.70 2kfs h ARG 34 Cb 0.04 -0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 28.55 2kfs h ARG 34 CO -0.07 0.92 -0.35 0.28 2.80 0.00 0.00 179.97 183.55 2kfs h VAL 35 N 0.75 1.28 -0.71 0.20 2.07 0.12 -1.07 116.25 118.88 2kfs h VAL 35 Ca 0.12 -1.52 0.05 0.00 0.82 0.00 0.00 66.70 66.17 2kfs h VAL 35 Cb 0.63 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 31.80 2kfs h VAL 35 CO 0.04 0.50 0.42 0.00 0.02 0.00 0.00 177.57 178.56 2kfs h ALA 36 N 0.75 0.95 -0.38 1.67 0.00 -0.30 0.74 119.26 122.69 2kfs h ALA 36 Ca 0.06 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 2kfs h ALA 36 Cb 0.93 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 2kfs h ALA 36 CO 0.09 0.14 0.16 1.49 0.00 0.00 0.00 179.25 181.13 2kfs h GLU 37 N 0.79 0.57 -0.66 0.00 4.81 -1.06 0.38 114.58 119.41 2kfs h GLU 37 Ca 0.31 -0.10 -0.07 0.00 -0.13 0.00 0.00 59.36 59.37 2kfs h GLU 37 Cb 0.13 -0.09 -0.03 0.00 0.63 0.00 0.00 28.75 29.39 2kfs h GLU 37 CO -0.16 0.54 0.16 1.25 -0.73 0.00 0.00 179.01 180.07 2kfs h LEU 38 N 0.47 1.01 0.00 1.64 5.85 -0.08 -2.96 115.31 121.24 2kfs h LEU 38 Ca 0.13 -0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.61 2kfs h LEU 38 Cb 0.18 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 40.94 2kfs h LEU 38 CO -0.01 0.98 -1.26 0.18 -0.34 0.00 0.00 178.44 177.99 2kfs n LEU 39 N -4.28 0.56 -0.02 2.25 4.77 0.15 -4.81 117.00 115.61 2kfs n LEU 39 Ca 0.04 0.14 -0.00 0.00 -0.03 0.00 0.00 56.01 56.16 2kfs n LEU 39 Cb 0.25 -0.06 -0.00 0.00 -2.33 0.00 0.00 43.42 41.29 2kfs n LEU 39 CO 0.42 -0.07 -0.00 0.61 -1.33 0.00 0.00 177.39 177.02 2kfs n GLY 40 N 1.26 0.38 3.66 -0.72 0.00 0.12 -5.05 105.19 104.84 2kfs n GLY 40 Ca -0.00 -1.02 -0.23 0.00 0.00 0.00 0.00 46.02 44.76 2kfs n GLY 40 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kfs s VAL 41 N -2.01 3.20 0.69 1.61 -7.23 -0.37 -5.00 120.40 111.29 2kfs s VAL 41 Ca 0.00 -1.89 -0.14 0.00 -1.81 0.00 0.00 61.98 58.14 2kfs s VAL 41 Cb 0.00 -2.85 0.02 0.00 0.56 0.00 0.00 36.38 34.11 2kfs s VAL 41 CO 0.00 -0.31 1.12 -2.16 -0.31 0.00 0.00 175.10 173.44 2kfs s PRO 42 N -3.71 2.58 0.37 4.82 0.04 -1.26 -4.40 135.00 133.44 2kfs s PRO 42 Ca 0.33 1.41 0.04 0.00 0.04 0.00 0.00 61.00 62.83 2kfs s PRO 42 Cb -0.04 -1.92 0.73 0.00 0.04 0.00 0.00 34.50 33.30 2kfs s PRO 42 CO 0.20 -1.43 2.02 0.28 0.04 0.00 0.00 177.00 178.12 2kfs h VAL 43 N -0.25 1.13 -0.87 -0.36 2.07 -1.92 -0.66 116.25 115.39 2kfs h VAL 43 Ca -0.46 -0.25 0.02 0.00 0.82 0.00 0.00 66.70 66.82 2kfs h VAL 43 Cb 1.25 0.32 -0.05 0.00 -1.52 0.00 0.00 31.29 31.30 2kfs h VAL 43 CO 0.53 0.13 0.57 -1.28 0.02 0.00 0.00 177.57 177.54 2kfs h SER 44 N 0.74 0.97 0.21 0.57 0.87 -1.97 -0.43 113.55 114.51 2kfs h SER 44 Ca 0.21 -0.02 -0.11 0.00 -1.23 0.00 0.00 61.79 60.64 2kfs h SER 44 Cb -0.04 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 61.67 2kfs h SER 44 CO -0.05 0.69 -0.42 0.11 -0.53 0.00 0.00 176.83 176.63 2kfs h LYS 45 N 1.14 0.27 -0.61 2.24 1.57 -1.50 -0.06 116.57 119.62 2kfs h LYS 45 Ca 0.33 -0.13 -0.02 0.00 -1.87 0.00 0.00 60.65 58.95 2kfs h LYS 45 Cb -0.08 -0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.20 2kfs h LYS 45 CO -0.08 0.65 0.29 0.28 -0.57 0.00 0.00 179.45 180.01 2kfs h VAL 46 N 0.23 1.22 -0.58 0.50 2.07 -0.85 0.05 116.25 118.88 2kfs h VAL 46 Ca 0.02 -0.62 -0.03 0.00 0.82 0.00 0.00 66.70 66.89 2kfs h VAL 46 Cb 0.84 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.08 2kfs h VAL 46 CO 0.07 0.25 0.25 0.00 0.02 0.00 0.00 177.57 178.16 2kfs h ALA 47 N 1.12 1.34 -0.35 1.67 0.00 -0.61 -1.84 119.26 120.59 2kfs h ALA 47 Ca 0.21 -0.14 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 2kfs h ALA 47 Cb 0.13 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 2kfs h ALA 47 CO -0.02 0.50 -0.18 1.96 0.00 0.00 0.00 179.25 181.51 2kfs h GLN 48 N 0.83 0.64 -0.61 0.00 1.08 -0.31 -0.99 115.11 115.74 2kfs h GLN 48 Ca 0.20 -0.23 -0.01 0.00 -1.45 0.00 0.00 58.65 57.16 2kfs h GLN 48 Cb 0.14 -0.05 -0.03 0.00 -0.05 0.00 0.00 27.48 27.50 2kfs h GLN 48 CO -0.02 0.79 0.34 1.96 -0.95 0.00 0.00 178.83 180.94 2kfs h GLN 49 N 0.57 0.85 -0.42 1.46 4.20 -0.28 0.33 115.11 121.83 2kfs h GLN 49 Ca 0.09 -0.10 -0.02 0.00 0.06 0.00 0.00 58.65 58.68 2kfs h GLN 49 Cb 0.63 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 28.22 2kfs h GLN 49 CO 0.04 0.65 0.17 -0.07 -0.67 0.00 0.00 178.83 178.96 2kfs h LEU 50 N 0.83 0.53 -0.67 1.46 -0.00 -1.00 0.71 115.31 117.16 2kfs h LEU 50 Ca 0.22 -0.05 -0.14 0.00 -0.00 0.00 0.00 57.88 57.90 2kfs h LEU 50 Cb 0.04 -0.14 -0.01 0.00 -0.00 0.00 0.00 40.66 40.55 2kfs h LEU 50 CO -0.03 0.48 -0.59 0.03 -0.00 0.00 0.00 178.44 178.33 2kfs h ARG 51 N 0.59 0.25 0.00 1.13 3.08 -0.28 -3.21 114.38 115.94 2kfs h ARG 51 Ca 0.15 -0.17 0.00 0.00 0.07 0.00 0.00 59.98 60.03 2kfs h ARG 51 Cb 0.11 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.18 2kfs h ARG 51 CO -0.02 0.76 -0.71 0.39 -1.07 0.00 0.00 179.97 179.33 2kfs n GLU 52 N -3.89 0.11 -2.33 0.04 1.02 0.02 -3.61 120.64 112.00 2kfs n GLU 52 Ca -0.02 0.01 -0.01 0.00 -0.02 0.00 0.00 57.16 57.12 2kfs n GLU 52 Cb 0.60 -1.55 0.00 0.00 -0.02 0.00 0.00 31.44 30.48 2kfs n GLU 52 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kfs n GLY 53 N 1.45 0.68 0.09 0.62 0.00 -0.01 -4.94 105.19 103.08 2kfs n GLY 53 Ca 0.04 -0.73 -0.04 0.00 0.00 0.00 0.00 46.02 45.29 2kfs n GLY 53 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kfs n HIS 54 N -3.16 0.73 -3.80 1.61 -0.00 0.03 -4.77 115.22 105.86 2kfs n HIS 54 Ca -0.00 0.25 -0.12 0.00 -0.00 0.00 0.00 57.72 57.85 2kfs n HIS 54 Cb 0.50 -1.06 -0.08 0.00 -0.00 0.00 0.00 29.99 29.35 2kfs n HIS 54 CO 0.00 0.00 0.00 -1.17 -0.00 0.00 0.00 176.34 175.17 2kfs s LEU 55 N -5.72 1.14 0.05 0.27 2.96 -1.20 -4.45 118.68 111.73 2kfs s LEU 55 Ca -0.05 -0.17 0.01 0.00 -0.22 0.00 0.00 54.13 53.70 2kfs s LEU 55 Cb 0.08 1.09 -0.03 0.00 0.50 0.00 0.00 46.19 47.83 2kfs s LEU 55 CO 0.83 -0.51 -0.05 0.54 -1.32 0.00 0.00 176.35 175.84 2kfs s VAL 56 N -2.00 0.38 0.13 1.68 0.11 -1.26 -3.99 120.40 115.45 2kfs s VAL 56 Ca -0.09 -1.42 0.02 0.00 -2.93 0.00 0.00 61.98 57.55 2kfs s VAL 56 Cb -0.03 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.77 2kfs s VAL 56 CO -0.00 -0.69 -0.03 0.00 -3.33 0.00 0.00 175.10 171.04 2kfs s ALA 57 N -2.58 1.13 0.24 1.54 0.00 -1.26 -4.81 121.76 116.01 2kfs s ALA 57 Ca -0.02 -1.45 0.03 0.00 0.00 0.00 0.00 51.96 50.51 2kfs s ALA 57 Cb -0.02 0.35 -0.05 0.00 0.00 0.00 0.00 23.12 23.40 2kfs s ALA 57 CO -0.04 -0.28 0.02 0.14 0.00 0.00 0.00 175.76 175.60 2kfs s VAL 58 N -3.66 0.91 -0.13 0.00 -7.23 -0.02 -4.33 120.40 105.93 2kfs s VAL 58 Ca 0.17 -2.02 -0.02 0.00 -1.81 0.00 0.00 61.98 58.31 2kfs s VAL 58 Cb 0.06 -2.41 -0.02 0.00 0.56 0.00 0.00 36.38 34.56 2kfs s VAL 58 CO -0.01 -0.25 -0.07 -0.13 -0.31 0.00 0.00 175.10 174.32 2kfs s ARG 59 N -3.91 3.46 -0.23 4.82 0.52 -0.95 -0.32 118.95 122.33 2kfs s ARG 59 Ca 0.30 -0.58 -0.01 0.00 -0.52 0.00 0.00 55.73 54.92 2kfs s ARG 59 Cb 0.06 -2.77 0.02 0.00 0.52 0.00 0.00 34.95 32.78 2kfs s ARG 59 CO 0.10 0.29 -0.09 -0.98 0.02 0.00 0.00 175.30 174.64 2kfs s ARG 60 N 0.20 2.86 -0.80 3.54 1.70 0.82 -2.32 118.95 124.95 2kfs s ARG 60 Ca -0.04 -0.95 0.00 0.00 -0.47 0.00 0.00 55.73 54.27 2kfs s ARG 60 Cb -0.14 -2.91 0.00 0.00 -0.57 0.00 0.00 34.95 31.33 2kfs s ARG 60 CO 0.04 -0.36 0.00 0.00 -1.08 0.00 0.00 175.30 173.89 2kfs n ALA 61 N 4.65 -0.12 0.00 7.88 0.00 -1.26 -0.57 120.51 131.10 2kfs n ALA 61 Ca -0.17 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.39 2kfs n ALA 61 Cb 0.47 -1.53 0.00 0.00 0.00 0.00 0.00 19.45 18.39 2kfs n ALA 61 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kfs n GLY 62 N -0.03 3.03 3.79 0.00 0.00 -1.26 -5.08 105.19 105.64 2kfs n GLY 62 Ca -0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.58 2kfs n GLY 62 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2kfs s GLY 63 N -2.67 2.72 -0.27 -0.02 0.00 0.26 -4.92 107.32 102.43 2kfs s GLY 63 Ca 0.00 0.56 -0.15 0.00 0.00 0.00 0.00 44.72 45.13 2kfs s GLY 63 CO 0.00 0.97 0.36 0.14 0.00 0.00 0.00 173.10 174.57 2kfs s VAL 64 N -1.72 5.19 0.16 1.40 1.01 -1.26 -0.12 120.40 125.06 2kfs s VAL 64 Ca 0.54 0.55 0.02 0.00 0.00 0.00 0.00 61.98 63.08 2kfs s VAL 64 Cb -0.18 -3.69 -0.05 0.00 0.00 0.00 0.00 36.38 32.47 2kfs s VAL 64 CO 0.23 0.17 -0.00 0.68 0.00 0.00 0.00 175.10 176.18 2kfs s VAL 65 N 2.01 0.65 -0.09 2.92 -7.23 0.56 -4.61 120.40 114.62 2kfs s VAL 65 Ca 0.15 -1.97 0.01 0.00 -1.81 0.00 0.00 61.98 58.35 2kfs s VAL 65 Cb -0.16 -2.05 0.02 0.00 0.56 0.00 0.00 36.38 34.75 2kfs s VAL 65 CO 0.10 -0.53 -0.10 -0.63 -0.31 0.00 0.00 175.10 173.63 2kfs s ILE 66 N -3.67 1.10 0.33 -0.62 1.01 0.14 -0.84 121.20 118.64 2kfs s ILE 66 Ca 0.22 -0.40 -0.28 0.00 0.00 0.00 0.00 60.65 60.19 2kfs s ILE 66 Cb 0.06 -1.05 -0.12 0.00 0.01 0.00 0.00 42.46 41.35 2kfs s ILE 66 CO 0.03 0.36 1.33 -2.65 0.00 0.00 0.00 174.94 174.01 2kfs n PRO 67 N 4.35 2.19 -0.32 2.79 -0.02 -1.26 0.35 135.00 143.08 2kfs n PRO 67 Ca -0.18 0.77 0.26 0.00 -2.02 0.00 0.00 63.50 62.32 2kfs n PRO 67 Cb 0.51 -2.38 0.57 0.00 -0.02 0.00 0.00 33.50 32.18 2kfs n PRO 67 CO 0.00 0.00 0.00 1.96 1.98 0.00 0.00 175.50 179.44 2kfs h GLN 68 N 2.85 0.28 0.00 -0.52 1.08 -1.88 -1.55 115.11 115.38 2kfs h GLN 68 Ca -0.46 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 56.72 2kfs h GLN 68 Cb 1.28 -0.06 0.00 0.00 -0.05 0.00 0.00 27.48 28.64 2kfs h GLN 68 CO 0.65 0.19 0.00 1.33 -0.95 0.00 0.00 178.83 180.04 2kfs n VAL 69 N -4.53 0.29 1.28 -0.54 0.24 -1.26 -1.74 118.33 112.07 2kfs n VAL 69 Ca 0.25 0.07 0.13 0.00 -2.04 0.00 0.00 64.34 62.76 2kfs n VAL 69 Cb 0.97 -0.79 0.49 0.00 -1.47 0.00 0.00 33.84 33.04 2kfs n VAL 69 CO 0.00 0.00 0.00 0.49 -2.14 0.00 0.00 176.83 175.18 2kfs n PHE 70 N -1.16 0.00 -4.25 6.34 3.01 -0.58 -4.84 117.46 115.98 2kfs n PHE 70 Ca 0.10 0.00 -0.14 0.00 1.01 0.00 0.00 57.45 58.42 2kfs n PHE 70 Cb 0.10 -0.19 -0.10 0.00 -0.01 0.00 0.00 39.48 39.28 2kfs n PHE 70 CO 0.00 0.00 0.00 -0.06 1.01 0.00 0.00 176.76 177.71 2kfs s PHE 71 N -2.58 1.25 0.31 1.38 0.40 -0.71 -2.66 117.98 115.37 2kfs s PHE 71 Ca 0.24 -1.01 -0.00 0.00 -0.60 0.00 0.00 56.93 55.56 2kfs s PHE 71 Cb 0.19 -0.71 -0.04 0.00 0.51 0.00 0.00 43.02 42.98 2kfs s PHE 71 CO 0.52 -0.19 0.52 0.95 0.70 0.00 0.00 175.22 177.72 2kfs s THR 72 N -3.63 5.11 -0.35 0.64 -4.23 0.10 -4.76 115.64 108.53 2kfs s THR 72 Ca 0.24 -0.39 0.26 0.00 -1.18 0.00 0.00 61.69 60.62 2kfs s THR 72 Cb 0.06 -3.83 0.28 0.00 1.34 0.00 0.00 72.50 70.35 2kfs s THR 72 CO 0.04 -0.46 1.77 -0.55 -0.54 0.00 0.00 174.62 174.88 2kfs h ASN 73 N 1.08 0.00 0.53 3.99 7.08 -1.89 -2.71 115.58 123.66 2kfs h ASN 73 Ca -0.49 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 52.73 2kfs h ASN 73 Cb 1.21 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 37.45 2kfs h ASN 73 CO 0.63 0.00 0.00 -1.20 -2.08 0.00 0.00 177.43 174.78 2kfs n SER 74 N -2.42 0.00 0.00 6.14 7.64 -1.26 -4.89 113.62 118.83 2kfs n SER 74 Ca 0.02 -0.15 0.00 0.00 1.01 0.00 0.00 58.87 59.75 2kfs n SER 74 Cb 0.24 -0.28 0.00 0.00 -1.01 0.00 0.00 64.21 63.16 2kfs n SER 74 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kfs n GLY 75 N 1.16 0.52 3.84 0.23 0.00 -1.02 -5.08 105.19 104.83 2kfs n GLY 75 Ca 0.14 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.94 2kfs n GLY 75 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kfs s GLN 76 N -0.69 2.81 0.58 1.61 -2.07 -1.26 -4.54 119.66 116.10 2kfs s GLN 76 Ca 0.00 -1.19 -0.15 0.00 -1.82 0.00 0.00 55.36 52.20 2kfs s GLN 76 Cb 0.00 -2.51 -0.05 0.00 -1.09 0.00 0.00 33.01 29.36 2kfs s GLN 76 CO 0.00 0.23 1.02 0.54 -1.32 0.00 0.00 175.29 175.76 2kfs s VAL 77 N -2.23 4.30 0.06 3.63 0.11 -1.26 0.02 120.40 125.03 2kfs s VAL 77 Ca 0.37 0.99 -0.31 0.00 -2.93 0.00 0.00 61.98 60.11 2kfs s VAL 77 Cb -0.07 -3.61 -0.08 0.00 -1.53 0.00 0.00 36.38 31.09 2kfs s VAL 77 CO 0.26 -0.74 1.60 -0.69 -3.33 0.00 0.00 175.10 172.20 2kfs s VAL 78 N -2.73 3.17 0.54 2.04 1.01 -1.09 -4.65 120.40 118.70 2kfs s VAL 78 Ca 0.59 0.61 0.37 0.00 0.00 0.00 0.00 61.98 63.55 2kfs s VAL 78 Cb -0.12 -3.39 0.39 0.00 0.00 0.00 0.00 36.38 33.26 2kfs s VAL 78 CO 0.40 -0.00 2.25 0.07 0.00 0.00 0.00 175.10 177.82 2kfs h LYS 79 N 8.23 0.00 -0.60 2.72 2.10 -1.93 -0.55 116.57 126.54 2kfs h LYS 79 Ca -0.42 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.23 2kfs h LYS 79 Cb 1.20 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.53 2kfs h LYS 79 CO 0.92 0.02 0.00 0.45 -2.00 0.00 0.00 179.45 178.85 2kfs n SER 80 N -3.38 3.94 0.08 7.07 2.88 -1.26 -4.57 113.62 118.38 2kfs n SER 80 Ca -0.02 -2.17 -0.13 0.00 -1.33 0.00 0.00 58.87 55.21 2kfs n SER 80 Cb 0.13 -0.46 -0.08 0.00 -0.75 0.00 0.00 64.21 63.05 2kfs n SER 80 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 2kfs h LEU 81 N 3.57 -0.14 -1.87 2.46 5.85 -1.47 -2.87 115.31 120.84 2kfs h LEU 81 Ca 0.00 -0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.56 2kfs h LEU 81 Cb 1.08 0.04 -0.00 0.00 0.37 0.00 0.00 40.66 42.14 2kfs h LEU 81 CO 0.08 0.06 -0.08 -0.65 -0.34 0.00 0.00 178.44 177.50 2kfs h PRO 82 N -0.34 0.00 -0.49 5.25 0.11 -1.80 -2.82 132.00 131.92 2kfs h PRO 82 Ca -0.02 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.09 2kfs h PRO 82 Cb 0.27 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.36 2kfs h PRO 82 CO 0.03 0.08 0.31 0.78 -0.21 0.00 0.00 178.00 178.98 2kfs h GLY 83 N 0.26 0.69 1.10 -0.55 0.00 -1.80 0.33 103.07 103.09 2kfs h GLY 83 Ca -0.00 -0.28 -0.13 0.00 0.00 0.00 0.00 47.33 46.92 2kfs h GLY 83 CO 0.01 0.27 -0.23 0.17 0.00 0.00 0.00 176.54 176.76 2kfs h LEU 84 N 0.65 1.00 -0.57 3.11 8.10 -1.42 -3.03 115.31 123.14 2kfs h LEU 84 Ca 0.18 -0.40 -0.05 0.00 0.11 0.00 0.00 57.88 57.72 2kfs h LEU 84 Cb -0.04 -0.28 -0.02 0.00 -0.44 0.00 0.00 40.66 39.88 2kfs h LEU 84 CO -0.04 1.18 0.18 -0.07 -4.11 0.00 0.00 178.44 175.58 2kfs h LEU 85 N 0.81 0.83 -0.40 0.17 3.38 -1.24 -2.41 115.31 116.45 2kfs h LEU 85 Ca 0.10 -0.21 0.04 0.00 0.09 0.00 0.00 57.88 57.90 2kfs h LEU 85 Cb 0.81 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.30 2kfs h LEU 85 CO 0.07 0.82 0.18 0.74 0.09 0.00 0.00 178.44 180.34 2kfs h THR 86 N 0.80 0.95 -0.40 0.22 2.02 -0.24 0.35 112.91 116.61 2kfs h THR 86 Ca 0.18 -0.13 -0.11 0.00 0.77 0.00 0.00 66.41 67.13 2kfs h THR 86 Cb 0.28 0.54 -0.01 0.00 -1.74 0.00 0.00 68.15 67.22 2kfs h THR 86 CO -0.01 0.07 -0.17 -0.29 0.37 0.00 0.00 175.52 175.50 2kfs h ILE 87 N 0.38 1.28 -0.33 3.11 -0.00 -1.46 -2.43 117.51 118.05 2kfs h ILE 87 Ca 0.17 -1.29 -0.10 0.00 -0.00 0.00 0.00 64.86 63.64 2kfs h ILE 87 Cb 0.10 1.27 -0.02 0.00 -0.00 0.00 0.00 36.82 38.18 2kfs h ILE 87 CO -0.14 0.43 -0.20 -0.07 -0.00 0.00 0.00 178.15 178.17 2kfs h LEU 88 N 0.62 0.62 -1.22 2.19 3.38 -0.96 -2.52 115.31 117.42 2kfs h LEU 88 Ca 0.09 -0.20 -0.06 0.00 0.09 0.00 0.00 57.88 57.80 2kfs h LEU 88 Cb 0.72 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 2kfs h LEU 88 CO 0.05 0.82 -0.14 0.45 0.09 0.00 0.00 178.44 179.71 2kfs h HIS 89 N 0.55 0.38 -0.13 1.13 3.86 -0.20 -1.08 115.15 119.66 2kfs h HIS 89 Ca 0.08 -0.05 -0.04 0.00 -1.16 0.00 0.00 60.37 59.20 2kfs h HIS 89 Cb 0.65 -0.11 -0.01 0.00 1.06 0.00 0.00 27.41 29.01 2kfs h HIS 89 CO 0.03 0.50 -0.10 0.22 0.86 0.00 0.00 177.93 179.43 2kfs h ASP 90 N 0.34 0.18 0.12 2.45 3.58 -0.99 -1.68 116.42 120.42 2kfs h ASP 90 Ca 0.06 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.48 2kfs h ASP 90 Cb 0.46 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.46 2kfs h ASP 90 CO 0.03 0.31 -0.19 0.61 -2.88 0.00 0.00 179.24 177.12 2kfs n GLY 91 N -0.99 -0.24 2.30 -0.78 0.00 -0.81 -4.95 105.19 99.71 2kfs n GLY 91 Ca -0.01 -0.46 -0.09 0.00 0.00 0.00 0.00 46.02 45.45 2kfs n GLY 91 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kfs n GLY 92 N 1.30 0.26 3.73 -0.02 0.00 -0.63 -5.01 105.19 104.82 2kfs n GLY 92 Ca 0.14 -0.27 -0.37 0.00 0.00 0.00 0.00 46.02 45.52 2kfs n GLY 92 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kfs s TYR 93 N -3.14 3.51 0.82 1.61 1.51 -0.50 -5.02 117.35 116.14 2kfs s TYR 93 Ca 0.18 0.80 -0.12 0.00 -1.01 0.00 0.00 57.07 56.93 2kfs s TYR 93 Cb -0.08 -2.47 0.10 0.00 -0.11 0.00 0.00 41.96 39.40 2kfs s TYR 93 CO 0.31 0.22 1.18 -0.98 -1.11 0.00 0.00 175.55 175.17 2kfs s ARG 94 N 0.48 1.73 0.20 -0.62 1.70 -1.26 -4.65 118.95 116.52 2kfs s ARG 94 Ca 0.23 -0.08 -0.11 0.00 -0.47 0.00 0.00 55.73 55.31 2kfs s ARG 94 Cb -0.15 -1.97 0.24 0.00 -0.57 0.00 0.00 34.95 32.51 2kfs s ARG 94 CO 0.08 -1.70 1.75 0.38 -1.08 0.00 0.00 175.30 174.73 2kfs h ASP 95 N -1.09 0.21 -0.82 -2.89 2.03 -1.89 -0.22 116.42 111.75 2kfs h ASP 95 Ca -0.45 0.07 -0.02 0.00 -0.73 0.00 0.00 57.03 55.90 2kfs h ASP 95 Cb 1.31 0.05 -0.04 0.00 -0.83 0.00 0.00 39.33 39.82 2kfs h ASP 95 CO 0.59 0.14 0.44 0.74 -1.03 0.00 0.00 179.24 180.12 2kfs h THR 96 N 0.40 1.24 -0.59 1.15 2.02 -1.89 -2.52 112.91 112.71 2kfs h THR 96 Ca 0.29 -0.61 -0.09 0.00 0.77 0.00 0.00 66.41 66.76 2kfs h THR 96 Cb 0.33 0.16 -0.02 0.00 -1.74 0.00 0.00 68.15 66.88 2kfs h THR 96 CO -0.29 0.27 0.01 -0.33 0.37 0.00 0.00 175.52 175.56 2kfs h GLU 97 N 1.14 1.03 -0.05 6.66 4.39 -1.46 0.29 114.58 126.58 2kfs h GLU 97 Ca 0.29 -0.32 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 2kfs h GLU 97 Cb 0.04 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 28.59 2kfs h GLU 97 CO -0.05 1.00 0.03 0.82 -1.16 0.00 0.00 179.01 179.66 2kfs h ILE 98 N 0.95 1.06 0.00 3.13 1.08 -0.80 -2.18 117.51 120.74 2kfs h ILE 98 Ca 0.17 -0.15 0.00 0.00 -0.39 0.00 0.00 64.86 64.49 2kfs h ILE 98 Cb 0.53 1.07 0.00 0.00 -3.07 0.00 0.00 36.82 35.35 2kfs h ILE 98 CO 0.03 0.05 0.00 0.24 -0.69 0.00 0.00 178.15 177.77 2kfs h MET 99 N 0.02 0.00 0.19 2.37 2.86 -1.40 -3.24 114.93 115.73 2kfs h MET 99 Ca 0.02 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.65 2kfs h MET 99 Cb 0.05 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.71 2kfs h MET 99 CO -0.00 0.00 -0.14 -0.09 1.06 0.00 0.00 176.91 177.74 2kfs h ARG 100 N 0.00 -0.30 -0.12 1.72 2.43 -0.25 -0.21 114.38 117.64 2kfs h ARG 100 Ca 0.00 0.02 -0.11 0.00 -0.81 0.00 0.00 59.98 59.08 2kfs h ARG 100 Cb 0.75 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.35 2kfs h ARG 100 CO 0.00 -0.20 -0.40 0.11 -1.51 0.00 0.00 179.97 177.97 2kfs h TRP 101 N -0.31 0.32 -0.98 2.20 5.08 -1.70 -2.93 115.95 117.62 2kfs h TRP 101 Ca -0.03 -0.08 0.00 0.00 1.08 0.00 0.00 58.89 59.86 2kfs h TRP 101 Cb 0.26 -0.07 -0.05 0.00 -3.00 0.00 0.00 29.16 26.30 2kfs h TRP 101 CO -0.01 0.64 0.62 -0.07 -1.28 0.00 0.00 178.44 178.34 2kfs h LEU 102 N 0.23 1.14 -1.30 0.11 3.38 -1.55 -2.60 115.31 114.72 2kfs h LEU 102 Ca 0.02 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.95 2kfs h LEU 102 Cb 0.81 -0.29 0.00 0.00 0.09 0.00 0.00 40.66 41.28 2kfs h LEU 102 CO 0.06 0.84 -0.04 0.49 0.09 0.00 0.00 178.44 179.89 2kfs n PHE 103 N -4.38 0.00 -3.01 1.13 3.01 -0.10 -2.98 117.46 111.13 2kfs n PHE 103 Ca 0.11 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.16 2kfs n PHE 103 Cb 0.03 -0.01 -0.05 0.00 -0.01 0.00 0.00 39.48 39.44 2kfs n PHE 103 CO 0.00 0.00 0.00 0.99 1.01 0.00 0.00 176.76 178.76 2kfs s THR 104 N -2.05 4.92 0.13 4.37 2.01 -0.98 -4.84 115.64 119.20 2kfs s THR 104 Ca 0.33 1.33 -0.31 0.00 0.31 0.00 0.00 61.69 63.35 2kfs s THR 104 Cb 0.20 -4.02 -0.09 0.00 0.01 0.00 0.00 72.50 68.61 2kfs s THR 104 CO 0.34 -0.01 1.46 -2.84 -0.69 0.00 0.00 174.62 172.89 2kfs s PRO 105 N 2.60 4.28 -0.23 4.92 0.02 -1.26 -4.36 135.00 140.96 2kfs s PRO 105 Ca 0.30 2.18 -0.09 0.00 0.02 0.00 0.00 61.00 63.42 2kfs s PRO 105 Cb -0.15 -3.23 -0.04 0.00 0.02 0.00 0.00 34.50 31.09 2kfs s PRO 105 CO 0.08 -0.51 0.12 0.34 -0.33 0.00 0.00 177.00 176.70 2kfs s ASP 106 N 1.17 5.73 0.61 2.53 -1.08 0.07 -4.79 116.67 120.90 2kfs s ASP 106 Ca 0.67 0.00 0.33 0.00 -0.52 0.00 0.00 52.55 53.03 2kfs s ASP 106 Cb -0.39 -2.03 1.96 0.00 -1.46 0.00 0.00 42.92 41.00 2kfs s ASP 106 CO 0.31 0.05 2.28 1.55 0.52 0.00 0.00 175.17 179.87 2kfs h PRO 107 N 7.63 0.00 -0.58 4.34 0.13 -1.91 -1.06 132.00 140.56 2kfs h PRO 107 Ca -0.37 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 2kfs h PRO 107 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2kfs h PRO 107 CO 0.63 0.01 0.00 0.43 -0.23 0.00 0.00 178.00 178.84 2kfs n SER 108 N -3.64 3.60 -4.54 1.44 7.64 -1.26 -4.29 113.62 112.56 2kfs n SER 108 Ca -0.03 -2.03 -0.36 0.00 1.01 0.00 0.00 58.87 57.46 2kfs n SER 108 Cb 0.09 -0.40 -0.11 0.00 -1.01 0.00 0.00 64.21 62.78 2kfs n SER 108 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2kfs s LEU 109 N -1.05 3.70 -0.20 -3.43 2.96 -0.41 -5.00 118.68 115.26 2kfs s LEU 109 Ca 0.39 -0.07 -0.01 0.00 -0.22 0.00 0.00 54.13 54.22 2kfs s LEU 109 Cb 0.21 -1.99 0.06 0.00 0.50 0.00 0.00 46.19 44.97 2kfs s LEU 109 CO 0.26 0.03 -0.01 -0.89 -1.32 0.00 0.00 176.35 174.42 2kfs s THR 110 N 1.25 0.90 0.05 3.68 2.01 -1.26 -0.56 115.64 121.71 2kfs s THR 110 Ca 0.05 -0.73 0.06 0.00 0.31 0.00 0.00 61.69 61.39 2kfs s THR 110 Cb -0.14 -1.27 -0.02 0.00 0.01 0.00 0.00 72.50 71.07 2kfs s THR 110 CO 0.04 -0.10 -0.18 0.27 -0.69 0.00 0.00 174.62 173.97 2kfs s ILE 111 N 1.70 1.42 0.30 1.82 -4.36 -0.28 -4.85 121.20 116.94 2kfs s ILE 111 Ca -0.02 -1.14 -0.09 0.00 -0.26 0.00 0.00 60.65 59.14 2kfs s ILE 111 Cb -0.17 -1.26 -0.07 0.00 1.25 0.00 0.00 42.46 42.21 2kfs s ILE 111 CO -0.07 0.09 0.63 0.28 0.24 0.00 0.00 174.94 176.10 2kfs s THR 112 N -0.86 4.89 -0.03 8.37 -1.32 -1.26 0.13 115.64 125.56 2kfs s THR 112 Ca 0.05 0.45 -0.02 0.00 -1.21 0.00 0.00 61.69 60.95 2kfs s THR 112 Cb -0.08 -3.68 0.02 0.00 -1.51 0.00 0.00 72.50 67.24 2kfs s THR 112 CO 0.02 -0.28 0.07 -0.60 -2.21 0.00 0.00 174.62 171.62 2kfs s ARG 113 N -3.32 0.05 0.12 7.08 3.00 -1.25 -4.90 118.95 119.73 2kfs s ARG 113 Ca 0.48 0.15 -0.35 0.00 -1.00 0.00 0.00 55.73 55.02 2kfs s ARG 113 Cb -0.11 -0.07 -0.15 0.00 0.00 0.00 0.00 34.95 34.63 2kfs s ARG 113 CO 0.26 -0.07 1.52 -3.47 0.00 0.00 0.00 175.30 173.54 2kfs n ASP 114 N 3.50 2.68 0.00 -2.12 2.03 -1.26 -2.72 116.55 118.66 2kfs n ASP 114 Ca -0.18 1.09 0.00 0.00 0.52 0.00 0.00 54.79 56.22 2kfs n ASP 114 Cb 0.56 -1.35 0.00 0.00 -0.72 0.00 0.00 41.12 39.61 2kfs n ASP 114 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kfs n GLY 115 N 3.21 1.52 3.32 0.27 0.00 -1.26 -5.06 105.19 107.18 2kfs n GLY 115 Ca 0.18 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.05 2kfs n GLY 115 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kfs s SER 116 N -1.30 -0.32 0.00 1.61 0.01 -1.10 -5.03 113.70 107.57 2kfs s SER 116 Ca 0.00 0.24 0.26 0.00 1.31 0.00 0.00 55.95 57.76 2kfs s SER 116 Cb 0.00 0.38 0.66 0.00 0.21 0.00 0.00 66.02 67.27 2kfs s SER 116 CO 0.00 -0.51 1.51 -2.11 0.41 0.00 0.00 173.24 172.55 2kfs n ARG 117 N 1.11 0.15 -2.44 12.44 -4.01 -1.26 -4.22 116.66 118.43 2kfs n ARG 117 Ca -0.21 -0.08 -0.34 0.00 -1.04 0.00 0.00 57.85 56.19 2kfs n ARG 117 Cb 0.57 -1.50 -0.03 0.00 -3.04 0.00 0.00 32.46 28.46 2kfs n ARG 117 CO 0.00 0.00 0.00 -0.51 -3.04 0.00 0.00 177.63 174.08 2kfs s ASP 118 N -2.91 6.25 0.01 2.89 1.11 -1.26 -4.87 116.67 117.89 2kfs s ASP 118 Ca 0.14 1.89 -0.01 0.00 0.18 0.00 0.00 52.55 54.75 2kfs s ASP 118 Cb 0.18 -2.55 -0.04 0.00 1.07 0.00 0.00 42.92 41.58 2kfs s ASP 118 CO 0.65 -0.85 0.13 0.00 1.18 0.00 0.00 175.17 176.28 2kfs s ALA 119 N -2.10 3.76 -0.26 5.23 0.00 -1.26 -3.92 121.76 123.22 2kfs s ALA 119 Ca 0.66 -0.84 -0.09 0.00 0.00 0.00 0.00 51.96 51.69 2kfs s ALA 119 Cb -0.16 -1.70 -0.04 0.00 0.00 0.00 0.00 23.12 21.22 2kfs s ALA 119 CO 0.24 0.73 0.13 0.08 0.00 0.00 0.00 175.76 176.93 2kfs s VAL 120 N -1.29 4.85 0.20 0.00 1.01 0.12 -4.86 120.40 120.43 2kfs s VAL 120 Ca 0.26 0.01 -0.11 0.00 0.00 0.00 0.00 61.98 62.14 2kfs s VAL 120 Cb -0.12 -3.28 -0.07 0.00 0.00 0.00 0.00 36.38 32.91 2kfs s VAL 120 CO 0.18 0.31 0.55 -0.55 0.00 0.00 0.00 175.10 175.59 2kfs s SER 121 N 1.52 6.69 -0.69 3.32 0.15 -1.26 -1.13 113.70 122.30 2kfs s SER 121 Ca 0.06 0.98 -0.03 0.00 0.70 0.00 0.00 55.95 57.66 2kfs s SER 121 Cb -0.15 -2.25 -0.03 0.00 -1.71 0.00 0.00 66.02 61.88 2kfs s SER 121 CO 0.06 -0.01 0.62 -3.20 1.20 0.00 0.00 173.24 171.91 2kfs n ASN 122 N 0.18 -5.74 -4.47 5.45 5.15 0.27 -4.97 115.26 111.14 2kfs n ASN 122 Ca -0.01 -0.35 -0.23 0.00 -0.60 0.00 0.00 54.58 53.38 2kfs n ASN 122 Cb 0.52 -4.05 -0.10 0.00 -0.53 0.00 0.00 39.78 35.62 2kfs n ASN 122 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 2kfs s ALA 123 N -3.18 2.55 0.16 5.20 0.00 -1.22 -4.64 121.76 120.63 2kfs s ALA 123 Ca 0.22 -1.96 -0.19 0.00 0.00 0.00 0.00 51.96 50.02 2kfs s ALA 123 Cb -0.03 0.10 -0.08 0.00 0.00 0.00 0.00 23.12 23.12 2kfs s ALA 123 CO 0.55 -0.01 0.66 -0.98 0.00 0.00 0.00 175.76 175.97 2kfs s ARG 124 N -3.68 4.22 0.56 0.00 1.70 -1.26 -0.75 118.95 119.73 2kfs s ARG 124 Ca 0.30 0.79 0.32 0.00 -0.47 0.00 0.00 55.73 56.68 2kfs s ARG 124 Cb 0.03 -3.03 1.75 0.00 -0.57 0.00 0.00 34.95 33.14 2kfs s ARG 124 CO 0.13 0.49 1.98 -1.35 -1.08 0.00 0.00 175.30 175.47 2kfs h PRO 125 N 3.83 0.00 -0.78 3.89 0.11 -1.73 -2.32 132.00 135.00 2kfs h PRO 125 Ca -0.48 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.63 2kfs h PRO 125 Cb 1.20 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.27 2kfs h PRO 125 CO 0.65 0.00 0.49 0.28 -0.21 0.00 0.00 178.00 179.20 2kfs h VAL 126 N 0.00 1.21 -0.22 3.15 2.07 -1.90 -2.14 116.25 118.43 2kfs h VAL 126 Ca 0.00 -0.45 -0.03 0.00 0.82 0.00 0.00 66.70 67.05 2kfs h VAL 126 Cb 0.26 0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 30.12 2kfs h VAL 126 CO 0.00 0.22 0.02 0.44 0.02 0.00 0.00 177.57 178.27 2kfs h ASP 127 N 1.07 0.29 -0.03 0.57 5.19 -1.74 -1.54 116.42 120.23 2kfs h ASP 127 Ca 0.28 -0.03 -0.14 0.00 -0.62 0.00 0.00 57.03 56.52 2kfs h ASP 127 Cb -0.06 -0.07 -0.01 0.00 0.18 0.00 0.00 39.33 39.36 2kfs h ASP 127 CO -0.06 0.33 -0.45 0.00 -3.12 0.00 0.00 179.24 175.94 2kfs h ALA 128 N 1.72 0.79 -0.64 3.45 0.00 -1.53 -3.20 119.26 119.86 2kfs h ALA 128 Ca 0.07 -0.46 0.01 0.00 0.00 0.00 0.00 54.91 54.53 2kfs h ALA 128 Cb 0.19 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 2kfs h ALA 128 CO 0.00 0.66 0.42 1.25 0.00 0.00 0.00 179.25 181.58 2kfs h LEU 129 N 0.46 0.74 -0.69 0.00 5.85 -0.79 0.57 115.31 121.45 2kfs h LEU 129 Ca 0.03 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.73 2kfs h LEU 129 Cb 0.97 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.81 2kfs h LEU 129 CO 0.09 0.54 0.00 0.45 -0.34 0.00 0.00 178.44 179.18 2kfs h HIS 130 N 0.86 0.00 -0.64 1.25 3.86 -1.53 -2.48 115.15 116.48 2kfs h HIS 130 Ca 0.23 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.44 2kfs h HIS 130 Cb -0.09 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.38 2kfs h HIS 130 CO -0.03 0.00 0.00 0.00 0.86 0.00 0.00 177.93 178.76 2kfs n ALA 131 N -1.84 2.83 -2.05 2.45 0.00 -0.55 -4.91 120.51 116.45 2kfs n ALA 131 Ca 0.02 -1.52 -0.15 0.00 0.00 0.00 0.00 53.44 51.79 2kfs n ALA 131 Cb 0.28 -0.94 -0.02 0.00 0.00 0.00 0.00 19.45 18.77 2kfs n ALA 131 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 2kfs n HIS 132 N 1.16 -0.51 -1.09 0.00 -0.00 -0.93 -4.85 115.22 108.99 2kfs n HIS 132 Ca 0.24 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.42 2kfs n HIS 132 Cb 0.79 -2.98 0.28 0.00 -0.12 0.00 0.00 29.99 27.96 2kfs n HIS 132 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 2kfs n GLN 133 N -2.46 3.18 0.05 1.57 6.02 0.08 -4.56 117.38 121.27 2kfs n GLN 133 Ca -0.17 -3.03 0.21 0.00 -0.01 0.00 0.00 57.00 54.00 2kfs n GLN 133 Cb 0.59 -2.02 0.74 0.00 1.02 0.00 0.00 30.24 30.57 2kfs n GLN 133 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kfs h ALA 134 N 2.15 2.24 -0.96 -1.58 0.00 -1.76 -1.22 119.26 118.14 2kfs h ALA 134 Ca 0.15 -0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.14 2kfs h ALA 134 Cb 1.90 0.04 -0.07 0.00 0.00 0.00 0.00 17.79 19.65 2kfs h ALA 134 CO 0.49 -0.70 0.62 0.00 0.00 0.00 0.00 179.25 179.66 2kfs h ARG 135 N 0.00 0.99 -0.16 0.00 3.08 -1.93 0.62 114.38 116.98 2kfs h ARG 135 Ca 0.23 -0.06 -0.12 0.00 0.07 0.00 0.00 59.98 60.10 2kfs h ARG 135 Cb 1.13 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.94 2kfs h ARG 135 CO -0.00 0.65 -0.41 0.93 -1.07 0.00 0.00 179.97 180.07 2kfs h GLU 136 N 1.02 0.36 -0.55 0.04 4.39 -1.61 -0.37 114.58 117.85 2kfs h GLU 136 Ca 0.44 -0.18 -0.02 0.00 0.34 0.00 0.00 59.36 59.94 2kfs h GLU 136 Cb 0.33 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.96 2kfs h GLU 136 CO -0.19 0.71 0.28 0.28 -1.16 0.00 0.00 179.01 178.92 2kfs h VAL 137 N 0.30 1.20 -0.08 3.13 2.07 -1.10 0.26 116.25 122.02 2kfs h VAL 137 Ca 0.03 -0.55 -0.00 0.00 0.82 0.00 0.00 66.70 67.00 2kfs h VAL 137 Cb 0.86 0.54 -0.00 0.00 -1.52 0.00 0.00 31.29 31.17 2kfs h VAL 137 CO 0.07 0.22 0.04 0.58 0.02 0.00 0.00 177.57 178.51 2kfs h VAL 138 N 0.74 1.08 -0.85 2.57 2.07 -0.69 0.42 116.25 121.60 2kfs h VAL 138 Ca 0.19 -0.23 0.05 0.00 0.82 0.00 0.00 66.70 67.53 2kfs h VAL 138 Cb 0.10 1.09 -0.06 0.00 -1.52 0.00 0.00 31.29 30.90 2kfs h VAL 138 CO -0.03 0.07 0.53 -0.09 0.02 0.00 0.00 177.57 178.08 2kfs h ARG 139 N 0.04 0.97 -0.37 1.57 1.12 -0.60 0.22 114.38 117.33 2kfs h ARG 139 Ca 0.03 -0.06 -0.13 0.00 -1.11 0.00 0.00 59.98 58.71 2kfs h ARG 139 Cb 0.07 -0.22 -0.01 0.00 -0.01 0.00 0.00 29.97 29.80 2kfs h ARG 139 CO -0.00 0.64 -0.28 0.00 -3.11 0.00 0.00 179.97 177.22 2kfs h ARG 140 N 1.00 0.78 -0.49 0.20 2.47 -0.24 -1.43 114.38 116.67 2kfs h ARG 140 Ca 0.35 -0.34 -0.03 0.00 -1.26 0.00 0.00 59.98 58.70 2kfs h ARG 140 Cb 0.09 -0.02 -0.02 0.00 -1.65 0.00 0.00 29.97 28.37 2kfs h ARG 140 CO -0.15 0.96 0.19 0.00 0.56 0.00 0.00 179.97 181.53 2kfs h ALA 141 N 1.02 0.64 -0.15 0.04 0.00 0.18 -1.47 119.26 119.51 2kfs h ALA 141 Ca 0.08 -0.16 0.02 0.00 0.00 0.00 0.00 54.91 54.85 2kfs h ALA 141 Cb 0.81 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 2kfs h ALA 141 CO 0.07 0.25 0.04 1.96 0.00 0.00 0.00 179.25 181.57 2kfs h GLN 142 N 0.65 0.10 -0.01 0.00 4.20 -0.38 0.24 115.11 119.91 2kfs h GLN 142 Ca 0.16 -0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.83 2kfs h GLN 142 Cb 0.21 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 2kfs h GLN 142 CO -0.01 0.07 -0.16 0.00 -0.67 0.00 0.00 178.83 178.05 2kfs h ALA 143 N 1.10 1.71 0.14 3.87 0.00 -1.09 0.51 119.26 125.51 2kfs h ALA 143 Ca 0.07 -0.15 -0.32 0.00 0.00 0.00 0.00 54.91 54.51 2kfs h ALA 143 Cb 0.05 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 2kfs h ALA 143 CO -0.08 0.22 -1.59 0.52 0.00 0.00 0.00 179.25 178.31 2kfs h MET 144 N 0.01 0.29 0.07 0.00 2.86 -0.73 -3.38 114.93 114.05 2kfs h MET 144 Ca 0.00 -0.49 -0.21 0.00 -2.06 0.00 0.00 59.70 56.94 2kfs h MET 144 Cb 0.30 0.18 0.02 0.00 0.06 0.00 0.00 31.60 32.16 2kfs h MET 144 CO 0.02 1.16 -0.87 0.00 1.06 0.00 0.00 176.91 178.28 2kfs h ALA 145 N 0.40 0.01 -0.02 6.32 0.00 -0.17 -3.51 119.26 122.28 2kfs h ALA 145 Ca -0.27 -0.67 0.00 0.00 0.00 0.00 0.00 54.91 53.97 2kfs h ALA 145 Cb 2.04 0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.91 2kfs h ALA 145 CO 0.17 0.48 0.00 0.66 0.00 0.00 0.00 179.25 180.55