#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxf s LYS 2 N 0.00 0.56 -0.33 -1.09 2.20 -0.43 -4.97 119.74 115.68 3kxf s LYS 2 Ca 0.00 0.30 0.01 0.00 -0.36 0.00 0.00 55.97 55.92 3kxf s LYS 2 Cb 0.00 0.26 0.10 0.00 -1.51 0.00 0.00 37.83 36.69 3kxf s LYS 2 CO 0.00 -0.11 0.08 0.08 -0.36 0.00 0.00 175.35 175.04 3kxf s VAL 3 N -0.36 1.51 -0.45 4.02 1.01 -1.26 -1.02 120.40 123.84 3kxf s VAL 3 Ca -0.05 -1.87 -0.20 0.00 0.00 0.00 0.00 61.98 59.86 3kxf s VAL 3 Cb -0.03 -2.13 0.03 0.00 0.00 0.00 0.00 36.38 34.25 3kxf s VAL 3 CO 0.02 -0.65 0.61 -0.89 0.00 0.00 0.00 175.10 174.19 3kxf s THR 4 N 1.24 4.88 -0.55 3.92 2.01 0.11 -4.07 115.64 123.18 3kxf s THR 4 Ca 0.11 -0.11 -0.14 0.00 0.31 0.00 0.00 61.69 61.85 3kxf s THR 4 Cb -0.18 -4.20 0.13 0.00 0.01 0.00 0.00 72.50 68.26 3kxf s THR 4 CO -0.17 -0.63 0.49 -1.10 -0.69 0.00 0.00 174.62 172.52 3kxf s GLN 5 N 2.68 2.93 0.15 4.92 -0.21 -1.26 -1.44 119.66 127.43 3kxf s GLN 5 Ca 0.19 -1.78 -0.10 0.00 0.02 0.00 0.00 55.36 53.68 3kxf s GLN 5 Cb -0.16 -4.23 -0.00 0.00 1.00 0.00 0.00 33.01 29.62 3kxf s GLN 5 CO 0.16 -1.30 1.53 0.00 -2.12 0.00 0.00 175.29 173.57 3kxf h ALA 6 N 8.71 0.66 -2.15 6.09 0.00 -1.93 -3.43 119.26 127.21 3kxf h ALA 6 Ca -0.25 -0.40 -0.57 0.00 0.00 0.00 0.00 54.91 53.69 3kxf h ALA 6 Cb 1.09 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.68 3kxf h ALA 6 CO 0.98 0.67 0.87 -0.65 0.00 0.00 0.00 179.25 181.12 3kxf s GLN 7 N -4.63 4.25 -0.11 0.00 -0.21 -1.26 -4.95 119.66 112.76 3kxf s GLN 7 Ca -0.11 1.62 -0.15 0.00 0.02 0.00 0.00 55.36 56.73 3kxf s GLN 7 Cb 0.12 -3.73 -0.13 0.00 1.00 0.00 0.00 33.01 30.27 3kxf s GLN 7 CO 0.87 -0.67 0.45 1.15 -2.12 0.00 0.00 175.29 174.97 3kxf h THR 8 N 5.45 0.82 -2.82 -0.19 2.02 -1.83 -3.39 112.91 112.97 3kxf h THR 8 Ca -0.26 -1.53 -0.20 0.00 0.77 0.00 0.00 66.41 65.19 3kxf h THR 8 Cb 1.10 1.53 -0.32 0.00 -1.74 0.00 0.00 68.15 68.72 3kxf h THR 8 CO 0.96 0.27 -0.51 -0.70 0.37 0.00 0.00 175.52 175.91 3kxf s GLU 9 N -2.15 0.17 -0.08 6.66 2.12 -1.26 -1.22 118.70 122.93 3kxf s GLU 9 Ca -0.09 0.78 0.04 0.00 0.36 0.00 0.00 54.97 56.06 3kxf s GLU 9 Cb -0.01 0.01 0.00 0.00 0.26 0.00 0.00 34.13 34.39 3kxf s GLU 9 CO 0.35 -0.28 -0.22 0.42 -0.54 0.00 0.00 175.26 174.98 3kxf s ILE 10 N 2.44 1.88 -0.08 -3.70 -1.09 0.24 -4.94 121.20 115.95 3kxf s ILE 10 Ca 0.01 -0.93 0.04 0.00 -2.23 0.00 0.00 60.65 57.54 3kxf s ILE 10 Cb -0.12 -1.63 -0.01 0.00 -1.58 0.00 0.00 42.46 39.12 3kxf s ILE 10 CO -0.09 0.52 -0.20 -0.44 -1.23 0.00 0.00 174.94 173.50 3kxf s SER 11 N 0.29 3.44 0.30 3.58 0.01 -1.26 -1.00 113.70 119.06 3kxf s SER 11 Ca -0.15 -0.43 0.03 0.00 1.31 0.00 0.00 55.95 56.71 3kxf s SER 11 Cb -0.17 -1.13 -0.04 0.00 0.21 0.00 0.00 66.02 64.89 3kxf s SER 11 CO 0.07 0.23 0.15 0.68 0.41 0.00 0.00 173.24 174.78 3kxf s VAL 12 N -0.03 0.34 -0.01 3.43 -7.23 0.14 -4.97 120.40 112.07 3kxf s VAL 12 Ca -0.06 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.12 3kxf s VAL 12 Cb -0.15 -2.53 -0.04 0.00 0.56 0.00 0.00 36.38 34.23 3kxf s VAL 12 CO 0.05 0.00 0.01 -0.69 -0.31 0.00 0.00 175.10 174.16 3kxf s VAL 13 N -3.64 4.25 0.35 1.32 1.01 -1.26 -0.65 120.40 121.78 3kxf s VAL 13 Ca 0.36 -0.54 -0.25 0.00 0.00 0.00 0.00 61.98 61.55 3kxf s VAL 13 Cb 0.05 -2.89 -0.13 0.00 0.00 0.00 0.00 36.38 33.41 3kxf s VAL 13 CO 0.17 0.40 0.72 -0.62 0.00 0.00 0.00 175.10 175.77 3kxf n GLU 14 N 1.44 0.80 0.00 2.72 1.02 -1.16 -1.56 120.64 123.90 3kxf n GLU 14 Ca -0.15 0.29 0.00 0.00 -0.02 0.00 0.00 57.16 57.28 3kxf n GLU 14 Cb 0.53 -1.59 0.00 0.00 -0.02 0.00 0.00 31.44 30.36 3kxf n GLU 14 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 3kxf n ASP 15 N 1.27 0.00 -4.53 1.62 9.92 -0.86 -4.89 116.55 119.09 3kxf n ASP 15 Ca 0.12 0.00 -0.42 0.00 -0.53 0.00 0.00 54.79 53.95 3kxf n ASP 15 Cb 0.35 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.84 3kxf n ASP 15 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3kxf n GLU 16 N 0.00 0.93 -3.49 -1.24 -0.58 -0.60 -2.97 120.64 112.69 3kxf n GLU 16 Ca 0.00 0.33 -0.37 0.00 -0.42 0.00 0.00 57.16 56.70 3kxf n GLU 16 Cb 0.00 -1.73 -0.06 0.00 -0.57 0.00 0.00 31.44 29.08 3kxf n GLU 16 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 3kxf s ASP 17 N -0.83 6.64 -0.02 1.62 1.11 -1.26 -2.47 116.67 121.47 3kxf s ASP 17 Ca 0.63 0.76 0.08 0.00 0.18 0.00 0.00 52.55 54.20 3kxf s ASP 17 Cb -0.62 -2.23 -0.02 0.00 1.07 0.00 0.00 42.92 41.13 3kxf s ASP 17 CO 0.58 0.19 -0.25 -0.69 1.18 0.00 0.00 175.17 176.17 3kxf s VAL 18 N -0.21 2.00 -0.23 -1.27 1.01 -0.33 -4.98 120.40 116.39 3kxf s VAL 18 Ca 0.22 -1.08 0.02 0.00 0.00 0.00 0.00 61.98 61.13 3kxf s VAL 18 Cb -0.15 -1.66 0.05 0.00 0.00 0.00 0.00 36.38 34.62 3kxf s VAL 18 CO 0.09 0.56 -0.10 -0.89 0.00 0.00 0.00 175.10 174.76 3kxf s THR 19 N -0.56 1.88 -0.30 3.92 2.01 -1.26 0.49 115.64 121.82 3kxf s THR 19 Ca 0.09 -1.33 -0.21 0.00 0.31 0.00 0.00 61.69 60.55 3kxf s THR 19 Cb -0.10 -2.00 -0.01 0.00 0.01 0.00 0.00 72.50 70.40 3kxf s THR 19 CO -0.01 0.05 0.65 -0.76 -0.69 0.00 0.00 174.62 173.86 3kxf s LEU 20 N 1.26 4.13 0.55 4.42 1.43 0.33 -4.93 118.68 125.87 3kxf s LEU 20 Ca -0.05 0.48 -0.18 0.00 -1.03 0.00 0.00 54.13 53.35 3kxf s LEU 20 Cb -0.18 -2.85 -0.06 0.00 0.03 0.00 0.00 46.19 43.13 3kxf s LEU 20 CO -0.07 -0.48 1.07 -1.81 0.23 0.00 0.00 176.35 175.29 3kxf s ASP 21 N 1.62 5.94 -0.14 2.29 1.11 -1.26 -0.69 116.67 125.54 3kxf s ASP 21 Ca 0.26 1.94 -0.07 0.00 0.18 0.00 0.00 52.55 54.86 3kxf s ASP 21 Cb -0.15 -2.55 0.06 0.00 1.07 0.00 0.00 42.92 41.35 3kxf s ASP 21 CO 0.11 -1.06 0.33 0.00 1.18 0.00 0.00 175.17 175.74 3kxf s VAL 23 N 1.66 1.74 0.07 0.00 1.01 -0.52 -0.99 120.40 123.37 3kxf s VAL 23 Ca -0.07 -1.41 0.00 0.00 0.00 0.00 0.00 61.98 60.50 3kxf s VAL 23 Cb -0.10 -1.55 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 3kxf s VAL 23 CO -0.11 0.07 -0.05 -0.72 0.00 0.00 0.00 175.10 174.30 3kxf s TYR 24 N -1.00 0.67 -0.05 5.22 -0.85 -0.85 0.06 117.35 120.56 3kxf s TYR 24 Ca 0.07 -0.96 0.03 0.00 -0.52 0.00 0.00 57.07 55.70 3kxf s TYR 24 Cb -0.09 -0.43 0.00 0.00 0.38 0.00 0.00 41.96 41.81 3kxf s TYR 24 CO 0.03 -0.26 -0.15 -1.21 -1.52 0.00 0.00 175.55 172.45 3kxf s GLU 25 N -3.67 1.63 0.02 -3.49 2.02 -0.19 -4.84 118.70 110.18 3kxf s GLU 25 Ca 0.07 -0.51 -0.10 0.00 0.02 0.00 0.00 54.97 54.45 3kxf s GLU 25 Cb 0.05 -1.40 0.01 0.00 0.10 0.00 0.00 34.13 32.89 3kxf s GLU 25 CO -0.07 0.16 0.21 0.99 0.02 0.00 0.00 175.26 176.57 3kxf s THR 26 N 0.23 0.09 -1.63 3.63 2.01 -1.26 -1.32 115.64 117.39 3kxf s THR 26 Ca -0.07 -0.78 0.23 0.00 0.31 0.00 0.00 61.69 61.39 3kxf s THR 26 Cb -0.12 -0.78 -0.03 0.00 0.01 0.00 0.00 72.50 71.58 3kxf s THR 26 CO 0.02 -0.43 1.13 -2.11 -0.69 0.00 0.00 174.62 172.54 3kxf n ARG 27 N 0.91 0.73 -2.44 4.92 1.85 -1.26 -4.92 116.66 116.45 3kxf n ARG 27 Ca -0.20 -0.57 -0.41 0.00 -1.00 0.00 0.00 57.85 55.67 3kxf n ARG 27 Cb 0.58 -1.49 -0.04 0.00 -1.05 0.00 0.00 32.46 30.46 3kxf n ARG 27 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 3kxf s ASP 28 N -2.67 7.18 0.00 2.89 1.01 -1.26 -4.94 116.67 118.88 3kxf s ASP 28 Ca 0.16 2.18 0.27 0.00 0.71 0.00 0.00 52.55 55.86 3kxf s ASP 28 Cb 0.18 -2.61 0.86 0.00 1.01 0.00 0.00 42.92 42.36 3kxf s ASP 28 CO 0.66 -0.29 1.65 0.35 0.21 0.00 0.00 175.17 177.75 3kxf n THR 29 N 2.32 0.00 -4.08 -1.27 -2.24 -1.26 -4.83 114.28 102.92 3kxf n THR 29 Ca 0.03 -0.03 -0.17 0.00 -2.27 0.00 0.00 64.05 61.61 3kxf n THR 29 Cb 0.45 0.04 -0.15 0.00 -2.10 0.00 0.00 70.33 68.57 3kxf n THR 29 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3kxf s THR 30 N -2.80 0.34 -0.08 4.28 -1.32 -1.26 -4.99 115.64 109.82 3kxf s THR 30 Ca 0.18 -0.11 -0.32 0.00 -1.21 0.00 0.00 61.69 60.23 3kxf s THR 30 Cb 0.19 -0.34 0.14 0.00 -1.51 0.00 0.00 72.50 70.97 3kxf s THR 30 CO 0.58 0.14 1.37 -0.72 -2.21 0.00 0.00 174.62 173.79 3kxf s TYR 31 N 0.38 -0.02 0.18 9.09 -0.85 -1.26 -4.68 117.35 120.18 3kxf s TYR 31 Ca -0.04 -0.02 -0.00 0.00 -0.52 0.00 0.00 57.07 56.48 3kxf s TYR 31 Cb -0.07 0.52 -0.04 0.00 0.38 0.00 0.00 41.96 42.74 3kxf s TYR 31 CO -0.00 -0.12 0.08 1.52 -1.52 0.00 0.00 175.55 175.51 3kxf s TYR 32 N -2.18 1.11 0.02 -3.49 -0.85 -0.84 -0.51 117.35 110.61 3kxf s TYR 32 Ca 0.14 -1.25 0.03 0.00 -0.52 0.00 0.00 57.07 55.47 3kxf s TYR 32 Cb 0.06 -0.59 -0.02 0.00 0.38 0.00 0.00 41.96 41.79 3kxf s TYR 32 CO -0.05 -0.50 -0.10 -0.51 -1.52 0.00 0.00 175.55 172.87 3kxf s LEU 33 N -3.14 2.12 -0.06 -3.49 1.43 0.18 -2.26 118.68 113.46 3kxf s LEU 33 Ca 0.31 -0.34 0.03 0.00 -1.03 0.00 0.00 54.13 53.10 3kxf s LEU 33 Cb 0.07 -0.43 -0.02 0.00 0.03 0.00 0.00 46.19 45.83 3kxf s LEU 33 CO 0.07 0.01 -0.13 -0.36 0.23 0.00 0.00 176.35 176.18 3kxf s PHE 34 N -0.67 2.74 -0.19 0.29 2.99 -0.49 -1.69 117.98 120.96 3kxf s PHE 34 Ca -0.00 -0.19 -0.05 0.00 0.00 0.00 0.00 56.93 56.69 3kxf s PHE 34 Cb -0.06 -1.67 -0.02 0.00 0.00 0.00 0.00 43.02 41.27 3kxf s PHE 34 CO 0.00 0.16 -0.01 -1.58 -0.00 0.00 0.00 175.22 173.79 3kxf s TRP 35 N -0.61 3.03 0.12 0.36 0.52 -1.10 0.21 118.94 121.47 3kxf s TRP 35 Ca 0.09 -0.47 0.07 0.00 0.02 0.00 0.00 56.10 55.81 3kxf s TRP 35 Cb -0.11 -2.06 -0.04 0.00 -1.15 0.00 0.00 33.47 30.11 3kxf s TRP 35 CO 0.01 -0.23 -0.07 0.71 0.02 0.00 0.00 176.95 177.39 3kxf s TYR 36 N 0.92 2.77 -0.04 -1.98 1.51 -0.14 -1.90 117.35 118.49 3kxf s TYR 36 Ca 0.01 -0.14 0.04 0.00 -1.01 0.00 0.00 57.07 55.96 3kxf s TYR 36 Cb -0.14 -1.42 -0.03 0.00 -0.11 0.00 0.00 41.96 40.26 3kxf s TYR 36 CO 0.02 0.46 -0.13 0.21 -1.11 0.00 0.00 175.55 174.99 3kxf s LYS 37 N -2.40 2.49 -0.35 -0.62 2.20 0.19 -1.46 119.74 119.81 3kxf s LYS 37 Ca 0.23 -0.71 -0.00 0.00 -0.36 0.00 0.00 55.97 55.14 3kxf s LYS 37 Cb -0.11 -2.39 0.11 0.00 -1.51 0.00 0.00 37.83 33.93 3kxf s LYS 37 CO 0.15 0.62 0.14 -1.14 -0.36 0.00 0.00 175.35 174.76 3kxf s GLN 38 N -0.85 0.84 0.78 4.03 0.74 -0.81 -0.05 119.66 124.35 3kxf s GLN 38 Ca 0.12 -1.33 -0.11 0.00 0.05 0.00 0.00 55.36 54.10 3kxf s GLN 38 Cb -0.11 -2.02 0.06 0.00 1.10 0.00 0.00 33.01 32.05 3kxf s GLN 38 CO 0.01 -1.05 1.09 -1.25 -0.55 0.00 0.00 175.29 173.55 3kxf s PRO 39 N 1.25 2.18 0.66 1.67 0.04 -1.26 -1.59 135.00 137.95 3kxf s PRO 39 Ca 0.12 1.15 0.19 0.00 0.04 0.00 0.00 61.00 62.50 3kxf s PRO 39 Cb -0.20 -1.89 1.02 0.00 0.04 0.00 0.00 34.50 33.47 3kxf s PRO 39 CO -0.17 -1.69 1.57 -1.35 0.04 0.00 0.00 177.00 175.40 3kxf h PRO 40 N -1.16 0.00 0.00 0.56 0.11 -1.96 -0.19 132.00 129.36 3kxf h PRO 40 Ca -0.44 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.65 3kxf h PRO 40 Cb 1.23 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 3kxf h PRO 40 CO 0.51 0.00 -0.09 1.03 -0.21 0.00 0.00 178.00 179.25 3kxf h SER 41 N 0.00 0.00 0.00 -2.05 0.87 -1.98 -3.47 113.55 106.91 3kxf h SER 41 Ca 0.04 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.60 3kxf h SER 41 Cb 1.28 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.24 3kxf h SER 41 CO -0.00 0.09 0.00 0.61 -0.53 0.00 0.00 176.83 177.00 3kxf n GLY 42 N -0.16 2.49 3.69 5.77 0.00 -0.08 -5.09 105.19 111.80 3kxf n GLY 42 Ca -0.00 -0.76 -0.30 0.00 0.00 0.00 0.00 46.02 44.96 3kxf n GLY 42 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kxf s GLU 43 N 0.00 1.13 -0.39 1.61 1.03 -1.26 -4.89 118.70 115.93 3kxf s GLU 43 Ca 0.00 1.07 -0.11 0.00 0.03 0.00 0.00 54.97 55.95 3kxf s GLU 43 Cb 0.00 -1.78 0.04 0.00 -0.80 0.00 0.00 34.13 31.59 3kxf s GLU 43 CO 0.00 -2.40 0.23 -0.51 -1.33 0.00 0.00 175.26 171.25 3kxf s LEU 44 N -6.38 4.86 -0.19 1.83 1.43 -1.26 -4.26 118.68 114.70 3kxf s LEU 44 Ca 0.64 -1.08 -0.14 0.00 -1.03 0.00 0.00 54.13 52.52 3kxf s LEU 44 Cb -0.20 -2.04 -0.04 0.00 0.03 0.00 0.00 46.19 43.94 3kxf s LEU 44 CO 0.58 -0.43 0.32 -0.69 0.23 0.00 0.00 176.35 176.36 3kxf s VAL 45 N 1.55 5.27 0.47 -1.59 1.01 0.93 -4.89 120.40 123.15 3kxf s VAL 45 Ca 0.02 0.55 -0.24 0.00 0.00 0.00 0.00 61.98 62.32 3kxf s VAL 45 Cb -0.20 -3.65 -0.07 0.00 0.00 0.00 0.00 36.38 32.46 3kxf s VAL 45 CO 0.06 0.32 1.36 0.12 0.00 0.00 0.00 175.10 176.96 3kxf s PHE 46 N 0.97 2.50 0.07 5.22 5.36 -1.26 0.57 117.98 131.41 3kxf s PHE 46 Ca 0.16 1.35 0.00 0.00 -0.96 0.00 0.00 56.93 57.48 3kxf s PHE 46 Cb -0.14 -3.79 0.00 0.00 -0.34 0.00 0.00 43.02 38.75 3kxf s PHE 46 CO 0.06 -2.66 0.00 1.28 -1.46 0.00 0.00 175.22 172.44 3kxf n LEU 47 N -0.44 0.55 -3.64 6.12 4.77 -0.80 -4.80 117.00 118.77 3kxf n LEU 47 Ca 0.07 0.11 -0.13 0.00 -0.03 0.00 0.00 56.01 56.02 3kxf n LEU 47 Cb 0.44 -0.14 -0.06 0.00 -2.33 0.00 0.00 43.42 41.32 3kxf n LEU 47 CO 0.55 -0.47 0.18 -0.51 -1.33 0.00 0.00 177.39 175.82 3kxf s ILE 48 N -2.00 0.05 -0.03 -0.08 1.10 -1.19 -5.00 121.20 114.05 3kxf s ILE 48 Ca 0.00 -0.41 0.02 0.00 -0.51 0.00 0.00 60.65 59.75 3kxf s ILE 48 Cb 0.00 -0.96 0.01 0.00 0.15 0.00 0.00 42.46 41.66 3kxf s ILE 48 CO 0.00 -0.23 -0.07 -0.60 -2.11 0.00 0.00 174.94 171.93 3kxf s ARG 49 N -2.49 0.86 -0.05 3.50 3.00 -1.26 -2.70 118.95 119.82 3kxf s ARG 49 Ca -0.05 -0.22 -0.02 0.00 -1.00 0.00 0.00 55.73 54.44 3kxf s ARG 49 Cb -0.01 -0.82 0.03 0.00 0.00 0.00 0.00 34.95 34.15 3kxf s ARG 49 CO -0.02 0.04 0.07 0.50 0.00 0.00 0.00 175.30 175.89 3kxf s ARG 50 N 0.42 -0.06 0.41 5.12 6.06 -0.68 -4.94 118.95 125.27 3kxf s ARG 50 Ca -0.06 0.40 -0.23 0.00 -2.50 0.00 0.00 55.73 53.34 3kxf s ARG 50 Cb -0.10 -0.47 -0.09 0.00 0.06 0.00 0.00 34.95 34.34 3kxf s ARG 50 CO 0.00 -0.32 1.01 -0.80 -2.50 0.00 0.00 175.30 172.69 3kxf s ASN 51 N 2.16 6.83 0.42 -2.12 0.01 -1.26 -0.64 114.94 120.35 3kxf s ASN 51 Ca 0.04 1.91 0.30 0.00 -0.71 0.00 0.00 52.86 54.40 3kxf s ASN 51 Cb -0.12 -2.57 1.40 0.00 0.41 0.00 0.00 41.25 40.37 3kxf s ASN 51 CO -0.03 -0.43 1.89 0.77 -1.51 0.00 0.00 177.10 177.78 3kxf h SER 52 N 2.34 0.00 0.11 -1.22 4.64 -1.18 -2.63 113.55 115.61 3kxf h SER 52 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 3kxf h SER 52 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 3kxf h SER 52 CO 0.62 0.00 -1.15 2.22 -0.87 0.00 0.00 176.83 177.65 3kxf n PHE 53 N -2.61 0.05 -2.10 4.77 1.16 -1.26 -4.92 117.46 112.55 3kxf n PHE 53 Ca -0.00 0.01 -0.40 0.00 -1.87 0.00 0.00 57.45 55.19 3kxf n PHE 53 Cb 0.17 -0.19 -0.02 0.00 -1.61 0.00 0.00 39.48 37.83 3kxf n PHE 53 CO 0.00 0.00 0.00 -0.51 -1.87 0.00 0.00 176.76 174.38 3kxf s ASP 54 N -3.45 6.67 0.04 5.98 -0.00 -0.99 -5.00 116.67 119.93 3kxf s ASP 54 Ca 0.04 2.69 -0.19 0.00 -0.00 0.00 0.00 52.55 55.09 3kxf s ASP 54 Cb 0.15 -2.65 -0.10 0.00 -0.00 0.00 0.00 42.92 40.33 3kxf s ASP 54 CO 0.85 -0.60 1.30 -0.33 -0.00 0.00 0.00 175.17 176.39 3kxf h GLU 55 N 3.23 -0.55 -0.05 8.23 5.08 -1.91 -3.48 114.58 125.13 3kxf h GLU 55 Ca -0.49 0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 57.85 3kxf h GLU 55 Cb 1.23 0.12 -0.14 0.00 0.50 0.00 0.00 28.75 30.47 3kxf h GLU 55 CO 0.65 -0.37 -0.08 0.94 -1.00 0.00 0.00 179.01 179.15 3kxf n GLN 56 N -4.01 0.14 -1.73 2.33 -0.06 -1.26 -4.93 117.38 107.86 3kxf n GLN 56 Ca -0.07 -0.75 -0.43 0.00 -2.00 0.00 0.00 57.00 53.75 3kxf n GLN 56 Cb 0.25 -0.18 -0.03 0.00 -4.06 0.00 0.00 30.24 26.23 3kxf n GLN 56 CO 0.00 0.00 0.00 -0.80 -0.20 0.00 0.00 177.06 176.06 3kxf s ASN 57 N -0.00 5.68 -1.08 1.69 0.02 -1.26 -4.93 114.94 115.06 3kxf s ASN 57 Ca 0.26 1.82 -0.07 0.00 -1.02 0.00 0.00 52.86 53.84 3kxf s ASN 57 Cb 0.19 -2.52 0.28 0.00 0.02 0.00 0.00 41.25 39.22 3kxf s ASN 57 CO -0.09 -1.79 1.13 -0.62 0.02 0.00 0.00 177.10 175.75 3kxf n GLU 58 N 8.52 3.57 -1.64 -0.60 1.02 -1.26 -4.89 120.64 125.36 3kxf n GLU 58 Ca 0.27 -4.48 -0.31 0.00 -0.02 0.00 0.00 57.16 52.62 3kxf n GLU 58 Cb 0.45 -2.52 -0.04 0.00 -0.02 0.00 0.00 31.44 29.31 3kxf n GLU 58 CO 0.00 0.00 0.00 0.44 1.18 0.00 0.00 177.13 178.75 3kxf n ILE 59 N 2.39 3.71 -3.20 -3.67 -5.35 -1.26 -3.40 119.36 108.57 3kxf n ILE 59 Ca 0.24 -3.42 -0.41 0.00 -0.27 0.00 0.00 62.75 58.90 3kxf n ILE 59 Cb 0.38 -1.62 -0.07 0.00 -1.74 0.00 0.00 39.64 36.58 3kxf n ILE 59 CO 0.00 0.00 0.00 -0.44 -1.76 0.00 0.00 176.55 174.35 3kxf s SER 60 N 0.15 6.41 0.00 7.28 0.01 -1.22 -4.92 113.70 121.41 3kxf s SER 60 Ca 0.57 0.30 0.00 0.00 1.31 0.00 0.00 55.95 58.13 3kxf s SER 60 Cb 0.36 -2.29 0.00 0.00 0.21 0.00 0.00 66.02 64.29 3kxf s SER 60 CO -0.22 -0.42 0.00 0.61 0.41 0.00 0.00 173.24 173.61 3kxf n GLY 61 N 4.55 -0.56 0.15 3.44 0.00 -1.26 -3.81 105.19 107.70 3kxf n GLY 61 Ca -0.03 -1.15 0.02 0.00 0.00 0.00 0.00 46.02 44.86 3kxf n GLY 61 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kxf h ARG 62 N 0.00 0.00 -6.80 1.61 3.08 -1.91 -3.45 114.38 106.91 3kxf h ARG 62 Ca 0.00 0.00 -0.49 0.00 0.07 0.00 0.00 59.98 59.56 3kxf h ARG 62 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 3kxf h ARG 62 CO 0.00 0.53 0.38 0.71 -1.07 0.00 0.00 179.97 180.52 3kxf s TYR 63 N -3.22 3.79 -0.09 3.04 2.02 -1.25 -2.23 117.35 119.40 3kxf s TYR 63 Ca 0.02 1.82 -0.06 0.00 -0.37 0.00 0.00 57.07 58.48 3kxf s TYR 63 Cb 0.10 -3.05 0.03 0.00 -0.40 0.00 0.00 41.96 38.64 3kxf s TYR 63 CO 0.73 0.10 0.22 0.45 -1.57 0.00 0.00 175.55 175.49 3kxf s SER 64 N -1.22 -0.23 -0.10 2.29 0.15 -0.37 -3.38 113.70 110.83 3kxf s SER 64 Ca 0.45 0.46 0.02 0.00 0.70 0.00 0.00 55.95 57.58 3kxf s SER 64 Cb -0.26 0.41 0.01 0.00 -1.71 0.00 0.00 66.02 64.48 3kxf s SER 64 CO 0.32 -0.12 -0.17 0.26 1.20 0.00 0.00 173.24 174.74 3kxf s TRP 65 N 0.63 2.08 -0.37 3.44 0.51 -1.22 -0.03 118.94 123.98 3kxf s TRP 65 Ca -0.04 -0.93 -0.07 0.00 -2.12 0.00 0.00 56.10 52.93 3kxf s TRP 65 Cb -0.06 -1.46 0.05 0.00 -0.81 0.00 0.00 33.47 31.19 3kxf s TRP 65 CO -0.04 -0.45 0.16 1.21 -0.51 0.00 0.00 176.95 177.33 3kxf s ASN 66 N 0.79 5.44 -0.44 2.95 3.04 -0.14 -4.05 114.94 122.52 3kxf s ASN 66 Ca -0.10 -1.28 -0.16 0.00 0.04 0.00 0.00 52.86 51.36 3kxf s ASN 66 Cb -0.16 -1.91 0.04 0.00 -1.54 0.00 0.00 41.25 37.68 3kxf s ASN 66 CO 0.01 -0.40 0.37 0.12 -3.04 0.00 0.00 177.10 174.16 3kxf s PHE 67 N 1.41 3.23 -0.65 0.43 5.36 -1.26 -1.44 117.98 125.06 3kxf s PHE 67 Ca 0.00 -0.71 -0.01 0.00 -0.96 0.00 0.00 56.93 55.25 3kxf s PHE 67 Cb -0.21 -2.91 0.17 0.00 -0.34 0.00 0.00 43.02 39.73 3kxf s PHE 67 CO 0.03 -0.71 0.46 -0.65 -1.46 0.00 0.00 175.22 172.89 3kxf s GLN 68 N 1.75 2.57 0.64 10.12 -1.52 -0.89 -4.72 119.66 127.60 3kxf s GLN 68 Ca 0.06 -2.70 0.34 0.00 -1.95 0.00 0.00 55.36 51.11 3kxf s GLN 68 Cb -0.21 -3.68 1.86 0.00 -0.22 0.00 0.00 33.01 30.76 3kxf s GLN 68 CO 0.09 -1.18 2.04 -0.22 -0.25 0.00 0.00 175.29 175.77 3kxf h LYS 69 N 6.70 0.00 0.09 2.91 3.64 -1.94 -1.86 116.57 126.11 3kxf h LYS 69 Ca 0.01 0.00 -0.27 0.00 -1.27 0.00 0.00 60.65 59.12 3kxf h LYS 69 Cb 0.91 0.00 0.03 0.00 -0.41 0.00 0.00 32.23 32.76 3kxf h LYS 69 CO 0.73 0.00 -1.10 0.66 -2.27 0.00 0.00 179.45 177.47 3kxf h SER 70 N 0.00 0.81 0.16 4.20 4.64 -1.93 -3.22 113.55 118.22 3kxf h SER 70 Ca 0.00 -0.81 0.00 0.00 -0.47 0.00 0.00 61.79 60.51 3kxf h SER 70 Cb 0.40 -0.25 0.00 0.00 -0.31 0.00 0.00 62.40 62.23 3kxf h SER 70 CO 0.00 1.54 -0.11 0.41 -0.87 0.00 0.00 176.83 177.80 3kxf n THR 71 N -3.89 0.00 -3.63 2.95 -1.04 -0.75 -4.94 114.28 102.98 3kxf n THR 71 Ca -0.13 -0.14 -0.23 0.00 -2.04 0.00 0.00 64.05 61.51 3kxf n THR 71 Cb 0.92 0.23 0.06 0.00 -1.82 0.00 0.00 70.33 69.72 3kxf n THR 71 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 3kxf n SER 72 N -0.48 -3.69 -4.47 8.00 7.64 -0.91 -4.91 113.62 114.81 3kxf n SER 72 Ca 0.16 -0.67 -0.24 0.00 1.01 0.00 0.00 58.87 59.13 3kxf n SER 72 Cb 0.31 -4.63 -0.10 0.00 -1.01 0.00 0.00 64.21 58.78 3kxf n SER 72 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 3kxf s SER 73 N -3.85 3.51 -0.44 6.43 1.04 -1.06 -2.00 113.70 117.33 3kxf s SER 73 Ca 0.31 -1.05 0.07 0.00 0.48 0.00 0.00 55.95 55.76 3kxf s SER 73 Cb -0.14 -0.29 0.29 0.00 0.10 0.00 0.00 66.02 65.98 3kxf s SER 73 CO 0.77 -0.01 0.91 0.33 0.98 0.00 0.00 173.24 176.21 3kxf n PHE 74 N -0.62 -2.12 -2.06 5.02 7.35 -0.16 -2.10 117.46 122.76 3kxf n PHE 74 Ca -0.05 -2.52 -0.42 0.00 -0.76 0.00 0.00 57.45 53.70 3kxf n PHE 74 Cb 0.60 0.98 -0.03 0.00 0.35 0.00 0.00 39.48 41.39 3kxf n PHE 74 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3kxf s ASN 75 N -1.59 6.72 -0.26 -2.13 0.01 -0.52 -4.36 114.94 112.81 3kxf s ASN 75 Ca 0.30 2.56 -0.10 0.00 -0.71 0.00 0.00 52.86 54.90 3kxf s ASN 75 Cb 0.27 -2.61 -0.05 0.00 0.41 0.00 0.00 41.25 39.27 3kxf s ASN 75 CO -0.12 -0.68 0.16 0.12 -1.51 0.00 0.00 177.10 175.07 3kxf s PHE 76 N 0.35 3.25 -0.12 2.20 5.36 0.14 -0.97 117.98 128.19 3kxf s PHE 76 Ca 0.61 0.12 0.01 0.00 -0.96 0.00 0.00 56.93 56.72 3kxf s PHE 76 Cb -0.40 -2.31 -0.01 0.00 -0.34 0.00 0.00 43.02 39.96 3kxf s PHE 76 CO 0.39 -0.06 -0.17 0.99 -1.46 0.00 0.00 175.22 174.91 3kxf s THR 77 N 1.37 2.72 -0.20 0.12 2.01 0.95 0.12 115.64 122.73 3kxf s THR 77 Ca 0.07 -0.78 -0.04 0.00 0.31 0.00 0.00 61.69 61.25 3kxf s THR 77 Cb -0.15 -2.11 -0.02 0.00 0.01 0.00 0.00 72.50 70.23 3kxf s THR 77 CO 0.07 0.53 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.88 3kxf s ILE 78 N 0.38 3.64 -0.13 1.82 1.01 0.18 -1.24 121.20 126.86 3kxf s ILE 78 Ca -0.13 -0.42 -0.06 0.00 0.00 0.00 0.00 60.65 60.05 3kxf s ILE 78 Cb -0.17 -2.64 -0.04 0.00 0.01 0.00 0.00 42.46 39.62 3kxf s ILE 78 CO 0.06 0.43 0.08 0.42 0.00 0.00 0.00 174.94 175.94 3kxf s THR 79 N 1.15 5.00 -0.92 2.92 -4.23 -0.95 -1.19 115.64 117.41 3kxf s THR 79 Ca 0.02 0.02 -0.05 0.00 -1.18 0.00 0.00 61.69 60.50 3kxf s THR 79 Cb -0.15 -3.18 -0.03 0.00 1.34 0.00 0.00 72.50 70.49 3kxf s THR 79 CO 0.00 0.57 0.80 0.00 -0.54 0.00 0.00 174.62 175.45 3kxf n ALA 80 N 2.43 -2.52 -0.83 3.99 0.00 -1.16 -4.83 120.51 117.59 3kxf n ALA 80 Ca -0.19 0.01 -0.30 0.00 0.00 0.00 0.00 53.44 52.96 3kxf n ALA 80 Cb 0.54 -3.55 0.16 0.00 0.00 0.00 0.00 19.45 16.60 3kxf n ALA 80 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3kxf s SER 81 N -3.22 2.92 0.24 0.00 1.04 -1.03 -4.58 113.70 109.08 3kxf s SER 81 Ca 0.25 1.93 0.01 0.00 0.48 0.00 0.00 55.95 58.63 3kxf s SER 81 Cb -0.05 -2.47 -0.04 0.00 0.10 0.00 0.00 66.02 63.56 3kxf s SER 81 CO 0.77 -3.06 0.16 -1.10 0.98 0.00 0.00 173.24 170.99 3kxf s GLN 82 N -4.69 1.38 0.21 4.02 -0.21 -1.26 -2.03 119.66 117.07 3kxf s GLN 82 Ca 0.66 -1.76 0.03 0.00 0.02 0.00 0.00 55.36 54.31 3kxf s GLN 82 Cb -0.22 0.20 0.14 0.00 1.00 0.00 0.00 33.01 34.13 3kxf s GLN 82 CO 0.59 -0.45 1.48 -0.39 -2.12 0.00 0.00 175.29 174.41 3kxf h VAL 83 N 2.45 1.43 0.00 1.09 -1.51 -1.96 -2.82 116.25 114.93 3kxf h VAL 83 Ca -0.34 -2.24 -0.02 0.00 -1.23 0.00 0.00 66.70 62.88 3kxf h VAL 83 Cb 1.25 2.19 -0.00 0.00 -2.13 0.00 0.00 31.29 32.59 3kxf h VAL 83 CO 0.50 0.66 -0.09 -0.37 -1.23 0.00 0.00 177.57 177.04 3kxf h VAL 84 N 0.15 0.40 0.00 7.19 -1.51 -1.97 -1.20 116.25 119.31 3kxf h VAL 84 Ca -0.02 -0.49 0.00 0.00 -1.23 0.00 0.00 66.70 64.96 3kxf h VAL 84 Cb 1.27 1.35 0.00 0.00 -2.13 0.00 0.00 31.29 31.78 3kxf h VAL 84 CO 0.11 0.09 0.00 0.47 -1.23 0.00 0.00 177.57 177.01 3kxf n ASP 85 N -3.47 0.54 -4.62 4.19 8.00 -1.06 -4.75 116.55 115.38 3kxf n ASP 85 Ca -0.01 0.66 -0.43 0.00 0.71 0.00 0.00 54.79 55.71 3kxf n ASP 85 Cb 0.24 -0.76 -0.03 0.00 -0.02 0.00 0.00 41.12 40.55 3kxf n ASP 85 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 3kxf s SER 86 N -4.01 5.99 0.35 -2.24 0.01 -0.45 -4.90 113.70 108.45 3kxf s SER 86 Ca 0.03 1.79 -0.16 0.00 1.31 0.00 0.00 55.95 58.92 3kxf s SER 86 Cb 0.08 -2.52 0.04 0.00 0.21 0.00 0.00 66.02 63.83 3kxf s SER 86 CO 0.33 -1.55 0.74 0.00 0.41 0.00 0.00 173.24 173.17 3kxf s ALA 87 N 6.43 -0.78 -0.31 1.44 0.00 -0.83 -4.57 121.76 123.15 3kxf s ALA 87 Ca 0.85 -0.67 -0.11 0.00 0.00 0.00 0.00 51.96 52.02 3kxf s ALA 87 Cb -0.30 0.76 -0.03 0.00 0.00 0.00 0.00 23.12 23.56 3kxf s ALA 87 CO 0.34 -0.99 0.19 0.08 0.00 0.00 0.00 175.76 175.39 3kxf s VAL 88 N -2.86 5.10 -0.33 0.00 1.01 -0.62 -0.29 120.40 122.41 3kxf s VAL 88 Ca 0.15 -0.10 -0.10 0.00 0.00 0.00 0.00 61.98 61.93 3kxf s VAL 88 Cb -0.05 -3.53 0.00 0.00 0.00 0.00 0.00 36.38 32.81 3kxf s VAL 88 CO 0.11 0.13 0.17 -0.31 0.00 0.00 0.00 175.10 175.19 3kxf s TYR 89 N 1.71 3.20 -0.03 5.22 2.02 0.12 -1.92 117.35 127.66 3kxf s TYR 89 Ca 0.06 -0.66 -0.09 0.00 -0.37 0.00 0.00 57.07 56.01 3kxf s TYR 89 Cb -0.17 -2.38 -0.05 0.00 -0.40 0.00 0.00 41.96 38.96 3kxf s TYR 89 CO 0.09 -0.50 0.27 -0.06 -1.57 0.00 0.00 175.55 173.78 3kxf s PHE 90 N 1.60 3.63 -0.06 2.71 0.08 -0.54 -1.86 117.98 123.54 3kxf s PHE 90 Ca 0.04 0.68 0.01 0.00 0.12 0.00 0.00 56.93 57.78 3kxf s PHE 90 Cb -0.18 -2.06 -0.03 0.00 -0.57 0.00 0.00 43.02 40.18 3kxf s PHE 90 CO 0.06 0.66 -0.05 0.00 -0.10 0.00 0.00 175.22 175.79 3kxf s ALA 92 N -0.85 0.66 0.01 0.00 0.00 0.13 -0.51 121.76 121.21 3kxf s ALA 92 Ca 0.13 -0.94 0.02 0.00 0.00 0.00 0.00 51.96 51.18 3kxf s ALA 92 Cb -0.11 0.09 -0.01 0.00 0.00 0.00 0.00 23.12 23.09 3kxf s ALA 92 CO 0.03 -0.10 -0.08 -1.17 0.00 0.00 0.00 175.76 174.44 3kxf s LEU 93 N -2.03 2.11 0.09 0.00 2.96 -0.15 -1.40 118.68 120.26 3kxf s LEU 93 Ca -0.04 -0.29 -0.13 0.00 -0.22 0.00 0.00 54.13 53.46 3kxf s LEU 93 Cb -0.05 -0.31 0.02 0.00 0.50 0.00 0.00 46.19 46.35 3kxf s LEU 93 CO -0.01 -0.01 0.31 -0.55 -1.32 0.00 0.00 176.35 174.76 3kxf s SER 94 N -0.70 -0.09 0.66 3.68 0.15 -0.96 -0.90 113.70 115.54 3kxf s SER 94 Ca -0.01 -0.40 -0.05 0.00 0.70 0.00 0.00 55.95 56.18 3kxf s SER 94 Cb -0.05 0.40 0.05 0.00 -1.71 0.00 0.00 66.02 64.71 3kxf s SER 94 CO 0.00 -0.75 0.96 -0.83 1.20 0.00 0.00 173.24 173.82 3kxf s GLY 95 N -2.65 1.69 0.00 9.45 0.00 -1.23 -1.98 107.32 112.61 3kxf s GLY 95 Ca 0.02 -0.95 0.29 0.00 0.00 0.00 0.00 44.72 44.08 3kxf s GLY 95 CO -0.10 -0.58 1.89 0.69 0.00 0.00 0.00 173.10 175.01 3kxf n PHE 96 N -2.78 0.00 -4.49 1.90 3.01 -1.26 -4.87 117.46 108.96 3kxf n PHE 96 Ca 0.07 0.00 -0.30 0.00 1.01 0.00 0.00 57.45 58.23 3kxf n PHE 96 Cb 0.60 -0.13 -0.12 0.00 -0.01 0.00 0.00 39.48 39.82 3kxf n PHE 96 CO 0.00 0.00 0.00 0.71 1.01 0.00 0.00 176.76 178.48 3kxf s TYR 97 N -2.35 2.61 0.34 1.38 1.51 -1.26 -5.00 117.35 114.58 3kxf s TYR 97 Ca 0.33 -0.22 0.13 0.00 -1.01 0.00 0.00 57.07 56.30 3kxf s TYR 97 Cb 0.20 -1.44 1.03 0.00 -0.11 0.00 0.00 41.96 41.64 3kxf s TYR 97 CO 0.44 0.32 1.69 -2.95 -1.11 0.00 0.00 175.55 173.94 3kxf h ASN 98 N 4.21 0.56 0.92 2.29 -1.07 -2.02 0.35 115.58 120.82 3kxf h ASN 98 Ca -0.48 0.17 -0.03 0.00 0.07 0.00 0.00 56.30 56.02 3kxf h ASN 98 Cb 1.16 0.09 -0.00 0.00 -2.07 0.00 0.00 38.32 37.50 3kxf h ASN 98 CO 0.48 -0.04 -0.15 0.71 0.07 0.00 0.00 177.43 178.50 3kxf h THR 99 N 0.41 0.38 -3.95 6.14 1.35 -1.97 -3.45 112.91 111.82 3kxf h THR 99 Ca 0.70 -0.89 -0.47 0.00 -0.55 0.00 0.00 66.41 65.20 3kxf h THR 99 Cb 1.54 1.66 -0.00 0.00 -1.73 0.00 0.00 68.15 69.62 3kxf h THR 99 CO -0.54 0.14 0.38 -1.81 -0.25 0.00 0.00 175.52 173.44 3kxf s ASP 100 N -6.03 6.98 0.63 5.36 1.01 0.12 -5.05 116.67 119.68 3kxf s ASP 100 Ca 0.01 1.91 -0.09 0.00 0.71 0.00 0.00 52.55 55.09 3kxf s ASP 100 Cb 0.10 -2.58 0.00 0.00 1.01 0.00 0.00 42.92 41.46 3kxf s ASP 100 CO 0.60 -0.33 0.99 -0.54 0.21 0.00 0.00 175.17 176.10 3kxf s LYS 101 N -2.48 3.04 -0.18 8.23 1.02 -1.26 -4.80 119.74 123.31 3kxf s LYS 101 Ca 0.56 0.30 0.01 0.00 0.02 0.00 0.00 55.97 56.85 3kxf s LYS 101 Cb -0.19 -2.16 0.04 0.00 -0.52 0.00 0.00 37.83 35.01 3kxf s LYS 101 CO 0.24 -0.78 -0.11 -1.17 -0.92 0.00 0.00 175.35 172.61 3kxf s LEU 102 N -5.14 2.05 0.03 3.17 2.96 -1.26 -3.57 118.68 116.92 3kxf s LEU 102 Ca 0.55 -0.75 0.05 0.00 -0.22 0.00 0.00 54.13 53.77 3kxf s LEU 102 Cb -0.11 -1.20 -0.03 0.00 0.50 0.00 0.00 46.19 45.35 3kxf s LEU 102 CO 0.49 -0.12 -0.11 -0.63 -1.32 0.00 0.00 176.35 174.66 3kxf s ILE 103 N 1.44 3.28 0.18 6.68 -1.09 -0.08 -4.96 121.20 126.64 3kxf s ILE 103 Ca 0.01 -1.00 0.09 0.00 -2.23 0.00 0.00 60.65 57.52 3kxf s ILE 103 Cb -0.15 -2.42 -0.04 0.00 -1.58 0.00 0.00 42.46 38.26 3kxf s ILE 103 CO -0.09 0.33 -0.09 -0.36 -1.23 0.00 0.00 174.94 173.50 3kxf s PHE 104 N -1.00 2.64 0.89 3.97 0.40 -1.26 -0.97 117.98 122.65 3kxf s PHE 104 Ca 0.17 -0.22 -0.10 0.00 -0.60 0.00 0.00 56.93 56.17 3kxf s PHE 104 Cb -0.11 -1.29 0.19 0.00 0.51 0.00 0.00 43.02 42.32 3kxf s PHE 104 CO 0.08 0.51 1.22 0.20 0.70 0.00 0.00 175.22 177.93 3kxf s GLY 105 N -2.82 1.79 0.62 4.36 0.00 0.34 -4.74 107.32 106.86 3kxf s GLY 105 Ca 0.25 -1.50 0.38 0.00 0.00 0.00 0.00 44.72 43.85 3kxf s GLY 105 CO 0.15 -0.77 2.27 -0.91 0.00 0.00 0.00 173.10 173.84 3kxf h THR 106 N -1.30 0.19 0.00 0.90 1.35 -1.83 -3.44 112.91 108.79 3kxf h THR 106 Ca -0.41 -0.13 0.00 0.00 -0.55 0.00 0.00 66.41 65.33 3kxf h THR 106 Cb 1.24 1.10 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 3kxf h THR 106 CO 0.35 0.02 0.00 0.61 -0.25 0.00 0.00 175.52 176.25 3kxf n GLY 107 N -0.95 -0.03 2.86 5.82 0.00 -1.26 -5.03 105.19 106.61 3kxf n GLY 107 Ca -0.02 -1.62 -0.24 0.00 0.00 0.00 0.00 46.02 44.14 3kxf n GLY 107 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kxf s THR 108 N -2.96 0.71 -0.42 2.61 2.01 -0.78 -4.67 115.64 112.15 3kxf s THR 108 Ca 0.00 -0.12 -0.23 0.00 0.31 0.00 0.00 61.69 61.65 3kxf s THR 108 Cb 0.00 -0.77 0.02 0.00 0.01 0.00 0.00 72.50 71.76 3kxf s THR 108 CO 0.00 0.30 0.79 -0.60 -0.69 0.00 0.00 174.62 174.42 3kxf s ARG 109 N 1.59 3.55 -0.35 4.92 3.52 -0.36 -0.70 118.95 131.12 3kxf s ARG 109 Ca 0.01 0.08 -0.16 0.00 -0.13 0.00 0.00 55.73 55.52 3kxf s ARG 109 Cb -0.13 -3.89 -0.01 0.00 -1.56 0.00 0.00 34.95 29.37 3kxf s ARG 109 CO -0.05 -1.02 0.42 -1.17 -0.81 0.00 0.00 175.30 172.68 3kxf s LEU 110 N 3.24 4.45 -0.31 -0.88 2.96 0.60 -0.59 118.68 128.15 3kxf s LEU 110 Ca 0.31 -0.20 -0.05 0.00 -0.22 0.00 0.00 54.13 53.96 3kxf s LEU 110 Cb -0.12 -2.43 0.03 0.00 0.50 0.00 0.00 46.19 44.17 3kxf s LEU 110 CO 0.21 -0.41 0.06 -1.10 -1.32 0.00 0.00 176.35 173.79 3kxf s GLN 111 N 2.15 2.77 -0.81 1.98 -0.21 -0.17 -1.97 119.66 123.40 3kxf s GLN 111 Ca 0.14 -1.06 -0.06 0.00 0.02 0.00 0.00 55.36 54.40 3kxf s GLN 111 Cb -0.16 -3.33 0.21 0.00 1.00 0.00 0.00 33.01 30.72 3kxf s GLN 111 CO 0.12 -0.56 0.70 0.08 -2.12 0.00 0.00 175.29 173.52 3kxf s VAL 112 N 1.40 4.65 0.23 1.09 1.01 -1.26 0.25 120.40 127.77 3kxf s VAL 112 Ca -0.01 -3.16 -0.30 0.00 0.00 0.00 0.00 61.98 58.52 3kxf s VAL 112 Cb -0.18 -3.91 -0.09 0.00 0.00 0.00 0.00 36.38 32.20 3kxf s VAL 112 CO 0.01 -1.01 1.23 -0.36 0.00 0.00 0.00 175.10 174.97 3kxf s PHE 113 N -0.52 3.34 0.72 5.22 0.40 0.18 -4.28 117.98 123.04 3kxf s PHE 113 Ca 0.22 1.40 -0.14 0.00 -0.60 0.00 0.00 56.93 57.81 3kxf s PHE 113 Cb -0.13 -3.50 0.03 0.00 0.51 0.00 0.00 43.02 39.94 3kxf s PHE 113 CO -0.08 -1.41 1.15 -1.25 0.70 0.00 0.00 175.22 174.33 3kxf s PRO 114 N -0.63 2.34 -1.26 0.24 0.04 -1.26 -2.99 135.00 131.49 3kxf s PRO 114 Ca 0.52 1.53 -0.11 0.00 0.04 0.00 0.00 61.00 62.98 3kxf s PRO 114 Cb -0.35 -1.88 0.17 0.00 0.04 0.00 0.00 34.50 32.48 3kxf s PRO 114 CO 0.40 -1.63 1.73 -1.71 0.04 0.00 0.00 177.00 175.84 3kxf n ASN 115 N -2.78 5.12 -4.62 6.66 2.85 -1.26 -4.59 115.26 116.64 3kxf n ASN 115 Ca 0.12 -3.06 -0.43 0.00 -0.11 0.00 0.00 54.58 51.09 3kxf n ASN 115 Cb 0.51 -1.51 -0.03 0.00 1.24 0.00 0.00 39.78 39.99 3kxf n ASN 115 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3kxf s ILE 116 N 0.82 3.05 -0.13 -1.44 -1.09 -1.26 -4.89 121.20 116.26 3kxf s ILE 116 Ca 0.41 0.06 -0.03 0.00 -2.23 0.00 0.00 60.65 58.85 3kxf s ILE 116 Cb 0.06 -3.06 -0.25 0.00 -1.58 0.00 0.00 42.46 37.63 3kxf s ILE 116 CO 0.00 -0.03 0.33 0.00 -1.23 0.00 0.00 174.94 174.01 3kxf n GLN 117 N 8.33 0.73 -3.10 2.79 1.13 -1.26 -4.54 117.38 121.46 3kxf n GLN 117 Ca 0.26 0.25 -0.35 0.00 -1.94 0.00 0.00 57.00 55.22 3kxf n GLN 117 Cb 0.44 -1.69 -0.03 0.00 0.11 0.00 0.00 30.24 29.07 3kxf n GLN 117 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 3kxf n ASN 118 N -3.40 5.33 -4.66 1.08 4.13 -1.26 -5.06 115.26 111.43 3kxf n ASN 118 Ca -0.32 -3.50 -0.43 0.00 1.68 0.00 0.00 54.58 52.02 3kxf n ASN 118 Cb 1.04 -0.95 -0.03 0.00 -1.54 0.00 0.00 39.78 38.31 3kxf n ASN 118 CO 0.00 0.00 0.00 -2.84 0.28 0.00 0.00 177.26 174.70 3kxf s PRO 119 N -2.97 4.15 -0.56 3.52 0.02 -1.26 -4.95 135.00 132.95 3kxf s PRO 119 Ca 0.38 1.97 0.07 0.00 0.02 0.00 0.00 61.00 63.43 3kxf s PRO 119 Cb 0.13 -3.92 0.26 0.00 0.02 0.00 0.00 34.50 30.99 3kxf s PRO 119 CO 0.00 -0.86 0.72 -3.47 -0.33 0.00 0.00 177.00 173.07 3kxf n ASP 120 N 7.12 2.90 -4.66 2.53 -0.08 0.17 -4.99 116.55 119.55 3kxf n ASP 120 Ca 0.16 -3.28 -0.42 0.00 -1.51 0.00 0.00 54.79 49.74 3kxf n ASP 120 Cb 0.44 -0.65 -0.03 0.00 2.34 0.00 0.00 41.12 43.22 3kxf n ASP 120 CO 0.00 0.00 0.00 -2.84 0.12 0.00 0.00 177.20 174.48 3kxf s PRO 121 N -2.29 4.13 -0.03 -0.67 0.02 -1.24 -4.46 135.00 130.46 3kxf s PRO 121 Ca 0.40 2.47 -0.18 0.00 0.02 0.00 0.00 61.00 63.71 3kxf s PRO 121 Cb 0.18 -4.11 0.03 0.00 0.02 0.00 0.00 34.50 30.62 3kxf s PRO 121 CO -0.05 -0.95 0.38 0.00 -0.33 0.00 0.00 177.00 176.05 3kxf s ALA 122 N 4.42 -0.97 -0.30 -1.55 0.00 -0.86 0.79 121.76 123.28 3kxf s ALA 122 Ca 0.84 0.55 0.03 0.00 0.00 0.00 0.00 51.96 53.38 3kxf s ALA 122 Cb -0.39 0.01 0.08 0.00 0.00 0.00 0.00 23.12 22.82 3kxf s ALA 122 CO 0.38 -0.27 -0.02 0.08 0.00 0.00 0.00 175.76 175.92 3kxf s VAL 123 N -1.20 2.33 0.27 0.00 1.01 -0.82 -1.19 120.40 120.80 3kxf s VAL 123 Ca -0.12 -1.95 0.05 0.00 0.00 0.00 0.00 61.98 59.95 3kxf s VAL 123 Cb -0.04 -2.54 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 3kxf s VAL 123 CO 0.05 -0.32 0.41 -0.31 0.00 0.00 0.00 175.10 174.93 3kxf s TYR 124 N 1.03 3.39 -0.43 5.22 2.02 -0.17 -4.49 117.35 123.91 3kxf s TYR 124 Ca 0.01 -0.01 -0.00 0.00 -0.37 0.00 0.00 57.07 56.69 3kxf s TYR 124 Cb -0.20 -1.70 0.12 0.00 -0.40 0.00 0.00 41.96 39.78 3kxf s TYR 124 CO -0.06 0.30 0.20 -1.14 -1.57 0.00 0.00 175.55 173.28 3kxf s GLN 125 N -4.07 1.94 0.11 -0.62 0.74 -1.26 -1.28 119.66 115.21 3kxf s GLN 125 Ca 0.37 -2.04 -0.31 0.00 0.05 0.00 0.00 55.36 53.43 3kxf s GLN 125 Cb -0.09 -3.47 -0.08 0.00 1.10 0.00 0.00 33.01 30.47 3kxf s GLN 125 CO 0.30 -1.06 1.44 -0.51 -0.55 0.00 0.00 175.29 174.92 3kxf s LEU 126 N 0.73 4.36 0.56 3.68 1.02 -0.92 -4.96 118.68 123.14 3kxf s LEU 126 Ca 0.11 2.37 -0.20 0.00 0.02 0.00 0.00 54.13 56.43 3kxf s LEU 126 Cb -0.22 -3.58 -0.05 0.00 0.02 0.00 0.00 46.19 42.36 3kxf s LEU 126 CO -0.05 -0.70 1.22 -0.13 0.02 0.00 0.00 176.35 176.71 3kxf s ARG 127 N 1.33 3.18 0.42 1.70 1.81 -1.26 -3.73 118.95 122.40 3kxf s ARG 127 Ca 0.66 1.87 -0.18 0.00 -1.72 0.00 0.00 55.73 56.36 3kxf s ARG 127 Cb -0.38 -2.08 -0.10 0.00 -0.45 0.00 0.00 34.95 31.95 3kxf s ARG 127 CO 0.30 -1.05 0.90 0.34 -0.68 0.00 0.00 175.30 175.11 3kxf s ASP 128 N -1.46 6.82 0.00 0.23 2.15 -1.26 -4.96 116.67 118.20 3kxf s ASP 128 Ca 0.74 1.54 0.22 0.00 0.43 0.00 0.00 52.55 55.48 3kxf s ASP 128 Cb -0.31 -2.48 0.53 0.00 -0.30 0.00 0.00 42.92 40.36 3kxf s ASP 128 CO 0.35 -0.37 1.45 -0.24 -0.17 0.00 0.00 175.17 176.19 3kxf n SER 129 N -0.79 2.77 -1.70 -0.34 2.88 -1.26 -5.07 113.62 110.11 3kxf n SER 129 Ca 0.06 -1.89 0.00 0.00 -1.33 0.00 0.00 58.87 55.71 3kxf n SER 129 Cb 0.54 -0.19 0.00 0.00 -0.75 0.00 0.00 64.21 63.81 3kxf n SER 129 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 3kxf n LYS 130 N 1.05 -2.79 -4.40 -1.46 4.01 -1.26 -5.03 118.16 108.27 3kxf n LYS 130 Ca 0.18 2.02 -0.31 0.00 -0.51 0.00 0.00 58.31 59.69 3kxf n LYS 130 Cb 0.50 -2.47 -0.10 0.00 -0.51 0.00 0.00 35.03 32.45 3kxf n LYS 130 CO 0.00 0.00 0.00 -1.12 -1.11 0.00 0.00 177.40 175.17 3kxf s SER 131 N -1.71 4.58 0.10 4.39 0.01 -1.26 -5.22 113.70 114.59 3kxf s SER 131 Ca 0.00 -0.20 -0.26 0.00 1.31 0.00 0.00 55.95 56.80 3kxf s SER 131 Cb 0.00 -1.03 0.08 0.00 0.21 0.00 0.00 66.02 65.29 3kxf s SER 131 CO 0.00 0.26 1.08 -0.94 0.41 0.00 0.00 173.24 174.05 3kxf s SER 132 N -1.62 -0.11 0.52 2.44 1.04 -1.26 -5.05 113.70 109.65 3kxf s SER 132 Ca 0.18 -0.34 0.32 0.00 0.48 0.00 0.00 55.95 56.59 3kxf s SER 132 Cb -0.11 0.38 1.46 0.00 0.10 0.00 0.00 66.02 67.84 3kxf s SER 132 CO 0.09 -0.70 1.82 0.44 0.98 0.00 0.00 173.24 175.87 3kxf h ASP 133 N 2.00 0.08 0.00 7.02 3.45 -1.98 -3.45 116.42 123.53 3kxf h ASP 133 Ca -0.26 0.01 0.00 0.00 0.43 0.00 0.00 57.03 57.21 3kxf h ASP 133 Cb 1.22 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.99 3kxf h ASP 133 CO 0.28 0.02 0.00 1.17 -1.57 0.00 0.00 179.24 179.13 3kxf n LYS 134 N -4.28 0.00 -3.91 3.56 4.81 -1.26 -4.95 118.16 112.13 3kxf n LYS 134 Ca 0.24 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.58 3kxf n LYS 134 Cb 1.11 0.00 -0.06 0.00 0.02 0.00 0.00 35.03 36.10 3kxf n LYS 134 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 3kxf s SER 135 N -3.05 -0.04 0.13 3.14 1.04 -1.26 -4.12 113.70 109.54 3kxf s SER 135 Ca 0.00 -0.78 0.08 0.00 0.48 0.00 0.00 55.95 55.73 3kxf s SER 135 Cb 0.00 0.48 -0.04 0.00 0.10 0.00 0.00 66.02 66.56 3kxf s SER 135 CO 0.00 -0.95 -0.19 -0.69 0.98 0.00 0.00 173.24 172.40 3kxf s VAL 136 N -3.95 1.68 -0.05 5.02 1.01 -1.24 -4.27 120.40 118.60 3kxf s VAL 136 Ca 0.15 -1.71 0.03 0.00 0.00 0.00 0.00 61.98 60.45 3kxf s VAL 136 Cb 0.02 -1.65 -0.03 0.00 0.00 0.00 0.00 36.38 34.73 3kxf s VAL 136 CO -0.00 -0.22 -0.10 0.00 0.00 0.00 0.00 175.10 174.78 3kxf s LEU 138 N -0.87 1.97 -0.29 0.00 2.96 -0.41 -0.97 118.68 121.07 3kxf s LEU 138 Ca 0.13 -0.55 -0.10 0.00 -0.22 0.00 0.00 54.13 53.39 3kxf s LEU 138 Cb -0.11 -1.33 -0.02 0.00 0.50 0.00 0.00 46.19 45.23 3kxf s LEU 138 CO 0.02 0.05 0.15 0.12 -1.32 0.00 0.00 176.35 175.36 3kxf s PHE 139 N 0.95 3.17 0.10 5.38 5.36 -0.46 -1.00 117.98 131.48 3kxf s PHE 139 Ca -0.05 -0.34 -0.04 0.00 -0.96 0.00 0.00 56.93 55.55 3kxf s PHE 139 Cb -0.15 -2.34 -0.03 0.00 -0.34 0.00 0.00 43.02 40.16 3kxf s PHE 139 CO -0.03 -0.35 0.09 -0.08 -1.46 0.00 0.00 175.22 173.39 3kxf s THR 140 N 1.66 0.14 -0.55 0.12 -1.32 -0.33 -0.18 115.64 115.17 3kxf s THR 140 Ca 0.06 -1.67 0.00 0.00 -1.21 0.00 0.00 61.69 58.87 3kxf s THR 140 Cb -0.16 -1.72 0.00 0.00 -1.51 0.00 0.00 72.50 69.10 3kxf s THR 140 CO 0.07 -0.64 0.00 0.47 -2.21 0.00 0.00 174.62 172.31 3kxf n ASP 141 N -0.04 -5.12 -4.90 8.08 9.92 0.04 -2.03 116.55 122.49 3kxf n ASP 141 Ca -0.10 0.13 -0.28 0.00 -0.53 0.00 0.00 54.79 54.00 3kxf n ASP 141 Cb 0.62 -3.08 0.08 0.00 -0.64 0.00 0.00 41.12 38.10 3kxf n ASP 141 CO 0.00 0.00 0.00 0.72 0.13 0.00 0.00 177.20 178.05 3kxf s PHE 142 N -1.70 3.02 0.97 1.24 -0.12 -1.26 -0.65 117.98 119.48 3kxf s PHE 142 Ca 0.00 0.74 -0.16 0.00 -0.05 0.00 0.00 56.93 57.46 3kxf s PHE 142 Cb 0.00 -3.35 0.20 0.00 -0.63 0.00 0.00 43.02 39.24 3kxf s PHE 142 CO 0.00 -1.58 1.28 0.16 -0.05 0.00 0.00 175.22 175.03 3kxf s ASP 143 N -4.52 3.03 0.00 1.98 3.84 -1.26 -4.24 116.67 115.49 3kxf s ASP 143 Ca 0.61 0.37 0.09 0.00 -0.00 0.00 0.00 52.55 53.62 3kxf s ASP 143 Cb -0.11 -0.49 0.30 0.00 -1.38 0.00 0.00 42.92 41.24 3kxf s ASP 143 CO 0.49 -2.79 1.23 -1.20 -0.00 0.00 0.00 175.17 172.89 3kxf n SER 144 N -3.83 1.08 -0.48 2.11 7.64 -1.26 -3.51 113.62 115.38 3kxf n SER 144 Ca 0.14 -1.93 0.06 0.00 1.01 0.00 0.00 58.87 58.15 3kxf n SER 144 Cb 0.60 -0.13 0.05 0.00 -1.01 0.00 0.00 64.21 63.72 3kxf n SER 144 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kxf n GLN 145 N 0.06 0.77 -3.92 1.43 1.13 -1.26 -4.95 117.38 110.65 3kxf n GLN 145 Ca 0.08 -1.20 -0.34 0.00 -1.94 0.00 0.00 57.00 53.61 3kxf n GLN 145 Cb 0.18 -1.23 -0.05 0.00 0.11 0.00 0.00 30.24 29.25 3kxf n GLN 145 CO 0.00 0.00 0.00 0.99 -1.44 0.00 0.00 177.06 176.61 3kxf s THR 146 N -1.05 5.39 -0.14 5.09 2.01 -1.23 -5.10 115.64 120.60 3kxf s THR 146 Ca 0.14 -0.15 0.02 0.00 0.31 0.00 0.00 61.69 62.01 3kxf s THR 146 Cb 0.10 -3.50 0.01 0.00 0.01 0.00 0.00 72.50 69.12 3kxf s THR 146 CO 0.16 0.35 -0.20 0.20 -0.69 0.00 0.00 174.62 174.44 3kxf s ASN 147 N -1.85 3.29 -0.34 3.53 0.01 -1.26 -5.01 114.94 113.31 3kxf s ASN 147 Ca 0.26 -0.56 -0.29 0.00 -0.71 0.00 0.00 52.86 51.56 3kxf s ASN 147 Cb -0.13 -1.48 0.02 0.00 0.41 0.00 0.00 41.25 40.07 3kxf s ASN 147 CO 0.17 0.08 1.06 -0.69 -1.51 0.00 0.00 177.10 176.22 3kxf s VAL 148 N 0.80 4.49 0.61 1.60 1.01 -1.26 -4.58 120.40 123.07 3kxf s VAL 148 Ca -0.07 1.62 -0.10 0.00 0.00 0.00 0.00 61.98 63.43 3kxf s VAL 148 Cb -0.15 -4.43 -0.04 0.00 0.00 0.00 0.00 36.38 31.76 3kxf s VAL 148 CO -0.01 -0.54 1.01 -0.44 0.00 0.00 0.00 175.10 175.12 3kxf s SER 149 N 1.76 6.17 0.91 3.32 0.01 -1.26 -4.80 113.70 119.82 3kxf s SER 149 Ca 0.45 1.34 -0.08 0.00 1.31 0.00 0.00 55.95 58.97 3kxf s SER 149 Cb -0.12 -2.40 0.12 0.00 0.21 0.00 0.00 66.02 63.84 3kxf s SER 149 CO 0.17 -0.88 0.75 0.00 0.41 0.00 0.00 173.24 173.70 3kxf n GLN 150 N -2.72 -0.57 -4.87 12.44 1.13 -1.26 -4.87 117.38 116.67 3kxf n GLN 150 Ca 0.06 -1.31 -0.28 0.00 -1.94 0.00 0.00 57.00 53.53 3kxf n GLN 150 Cb 0.54 -0.73 -0.17 0.00 0.11 0.00 0.00 30.24 30.00 3kxf n GLN 150 CO 0.00 0.00 0.00 -1.54 -1.44 0.00 0.00 177.06 174.08 3kxf s SER 151 N -3.80 2.32 0.39 1.08 1.04 -1.26 -4.79 113.70 108.68 3kxf s SER 151 Ca 0.44 -0.40 0.10 0.00 0.48 0.00 0.00 55.95 56.57 3kxf s SER 151 Cb -0.01 -0.97 0.88 0.00 0.10 0.00 0.00 66.02 66.02 3kxf s SER 151 CO 0.30 0.11 1.93 0.11 0.98 0.00 0.00 173.24 176.67 3kxf h LYS 152 N 6.71 0.58 -5.95 4.02 1.79 -1.99 -3.40 116.57 118.33 3kxf h LYS 152 Ca -0.27 -0.03 -0.56 0.00 -2.18 0.00 0.00 60.65 57.60 3kxf h LYS 152 Cb 1.20 -0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 31.72 3kxf h LYS 152 CO 0.47 0.38 1.49 0.34 -1.08 0.00 0.00 179.45 181.06 3kxf s ASP 153 N -6.05 5.30 0.47 0.86 -1.08 -1.26 -4.85 116.67 110.05 3kxf s ASP 153 Ca -0.09 1.63 0.13 0.00 -0.52 0.00 0.00 52.55 53.70 3kxf s ASP 153 Cb 0.20 -2.51 1.09 0.00 -1.46 0.00 0.00 42.92 40.24 3kxf s ASP 153 CO 0.77 -2.12 2.08 0.28 0.52 0.00 0.00 175.17 176.70 3kxf h SER 154 N 15.69 0.23 -0.61 -0.34 0.02 -2.05 -2.54 113.55 123.96 3kxf h SER 154 Ca -0.37 -0.00 -0.24 0.00 -0.84 0.00 0.00 61.79 60.34 3kxf h SER 154 Cb 1.23 -0.05 -0.14 0.00 0.14 0.00 0.00 62.40 63.58 3kxf h SER 154 CO 1.01 0.16 0.21 -0.67 -1.14 0.00 0.00 176.83 176.40 3kxf n ASP 155 N -4.49 3.79 -4.06 3.07 -0.08 -1.26 -4.82 116.55 108.70 3kxf n ASP 155 Ca 0.02 -3.43 -0.29 0.00 -1.51 0.00 0.00 54.79 49.58 3kxf n ASP 155 Cb 0.16 -0.70 -0.17 0.00 2.34 0.00 0.00 41.12 42.75 3kxf n ASP 155 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 3kxf s VAL 156 N -3.11 1.56 -0.27 5.18 1.01 -0.96 -4.52 120.40 119.28 3kxf s VAL 156 Ca 0.51 -0.67 -0.06 0.00 0.00 0.00 0.00 61.98 61.76 3kxf s VAL 156 Cb 0.42 -1.42 0.00 0.00 0.00 0.00 0.00 36.38 35.38 3kxf s VAL 156 CO 0.08 0.45 0.04 -0.31 0.00 0.00 0.00 175.10 175.37 3kxf s TYR 157 N 1.06 3.10 -0.21 5.22 2.02 -0.75 -4.69 117.35 123.11 3kxf s TYR 157 Ca -0.05 -0.96 -0.02 0.00 -0.37 0.00 0.00 57.07 55.67 3kxf s TYR 157 Cb -0.15 -2.21 -0.00 0.00 -0.40 0.00 0.00 41.96 39.21 3kxf s TYR 157 CO -0.03 -0.56 -0.09 0.42 -1.57 0.00 0.00 175.55 173.72 3kxf s ILE 158 N 1.49 3.01 0.51 2.71 1.01 -1.26 -1.42 121.20 127.25 3kxf s ILE 158 Ca 0.03 -0.62 -0.17 0.00 0.00 0.00 0.00 60.65 59.89 3kxf s ILE 158 Cb -0.16 -2.34 -0.08 0.00 0.01 0.00 0.00 42.46 39.88 3kxf s ILE 158 CO 0.01 0.46 0.99 0.42 0.00 0.00 0.00 174.94 176.81 3kxf s THR 159 N 1.40 4.48 1.07 2.92 -4.23 0.10 -4.85 115.64 116.51 3kxf s THR 159 Ca 0.05 1.23 -0.14 0.00 -1.18 0.00 0.00 61.69 61.65 3kxf s THR 159 Cb -0.14 -3.69 0.22 0.00 1.34 0.00 0.00 72.50 70.23 3kxf s THR 159 CO -0.06 -0.63 1.09 -0.62 -0.54 0.00 0.00 174.62 173.86 3kxf s ASP 160 N -2.94 2.05 0.99 3.99 -1.08 -1.26 -4.24 116.67 114.18 3kxf s ASP 160 Ca 0.60 1.06 -0.12 0.00 -0.52 0.00 0.00 52.55 53.56 3kxf s ASP 160 Cb -0.10 -1.64 0.18 0.00 -1.46 0.00 0.00 42.92 39.91 3kxf s ASP 160 CO 0.29 -3.47 1.08 -1.59 0.52 0.00 0.00 175.17 172.00 3kxf s LYS 161 N -5.04 0.47 -0.18 4.34 -2.85 -1.26 -4.65 119.74 110.58 3kxf s LYS 161 Ca 0.67 0.91 -0.17 0.00 -1.00 0.00 0.00 55.97 56.38 3kxf s LYS 161 Cb -0.17 -1.71 0.05 0.00 -2.06 0.00 0.00 37.83 33.94 3kxf s LYS 161 CO 0.58 -2.80 0.48 0.00 0.10 0.00 0.00 175.35 173.70 3kxf s VAL 163 N 0.23 4.73 -0.17 0.00 1.01 -1.26 -1.78 120.40 123.16 3kxf s VAL 163 Ca -0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 61.98 61.90 3kxf s VAL 163 Cb -0.03 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.14 3kxf s VAL 163 CO 0.01 0.38 -0.03 -0.22 0.00 0.00 0.00 175.10 175.24 3kxf s LEU 164 N 1.04 3.24 -0.45 3.92 1.98 0.70 -4.96 118.68 124.16 3kxf s LEU 164 Ca 0.05 -0.15 0.02 0.00 -2.89 0.00 0.00 54.13 51.15 3kxf s LEU 164 Cb -0.14 -1.79 0.12 0.00 0.66 0.00 0.00 46.19 45.04 3kxf s LEU 164 CO 0.03 0.14 0.20 -0.62 -1.89 0.00 0.00 176.35 174.21 3kxf s ASP 165 N 0.53 4.79 -1.19 3.68 -1.08 -1.26 -1.49 116.67 120.64 3kxf s ASP 165 Ca -0.03 -2.49 -0.17 0.00 -0.52 0.00 0.00 52.55 49.35 3kxf s ASP 165 Cb -0.14 -1.70 0.12 0.00 -1.46 0.00 0.00 42.92 39.73 3kxf s ASP 165 CO 0.03 -0.36 1.51 -0.04 0.52 0.00 0.00 175.17 176.82 3kxf s MET 166 N 0.45 3.95 0.10 4.34 -1.94 0.10 -4.87 119.30 121.44 3kxf s MET 166 Ca 0.13 -2.14 -0.30 0.00 -1.71 0.00 0.00 55.69 51.67 3kxf s MET 166 Cb -0.22 -5.25 -0.11 0.00 2.01 0.00 0.00 34.83 31.26 3kxf s MET 166 CO -0.04 -1.99 1.61 0.00 -0.01 0.00 0.00 175.02 174.59 3kxf h ARG 167 N 7.74 -0.63 -0.95 2.03 3.08 -1.95 -1.11 114.38 122.59 3kxf h ARG 167 Ca 0.34 0.04 0.12 0.00 0.07 0.00 0.00 59.98 60.55 3kxf h ARG 167 Cb 0.90 0.14 -0.08 0.00 0.08 0.00 0.00 29.97 31.02 3kxf h ARG 167 CO 1.32 -0.42 0.60 0.66 -1.07 0.00 0.00 179.97 181.07 3kxf h SER 168 N -0.65 0.82 0.16 7.04 4.64 -1.95 -1.49 113.55 122.12 3kxf h SER 168 Ca 0.00 0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3kxf h SER 168 Cb 0.63 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3kxf h SER 168 CO -0.13 0.44 -0.07 0.80 -0.87 0.00 0.00 176.83 177.00 3kxf n MET 169 N -4.58 1.05 -3.05 4.77 1.56 -0.95 -4.93 117.12 110.99 3kxf n MET 169 Ca 0.18 -0.41 -0.23 0.00 -0.27 0.00 0.00 57.70 56.97 3kxf n MET 169 Cb 0.38 -1.49 0.03 0.00 2.15 0.00 0.00 33.22 34.29 3kxf n MET 169 CO 0.00 0.00 0.00 -0.25 -0.73 0.00 0.00 175.97 174.99 3kxf n ASP 170 N -0.62 -5.92 -4.18 6.12 10.43 -0.56 -4.99 116.55 116.82 3kxf n ASP 170 Ca 0.18 -0.29 -0.24 0.00 2.57 0.00 0.00 54.79 57.00 3kxf n ASP 170 Cb 0.27 -4.79 -0.15 0.00 1.84 0.00 0.00 41.12 38.29 3kxf n ASP 170 CO 0.00 0.00 0.00 0.12 -1.07 0.00 0.00 177.20 176.25 3kxf s PHE 171 N -3.16 1.59 0.08 1.24 5.36 -0.53 -5.03 117.98 117.54 3kxf s PHE 171 Ca 0.31 -0.32 0.06 0.00 -0.96 0.00 0.00 56.93 56.02 3kxf s PHE 171 Cb -0.14 -1.00 -0.03 0.00 -0.34 0.00 0.00 43.02 41.51 3kxf s PHE 171 CO 0.38 0.01 -0.15 0.15 -1.46 0.00 0.00 175.22 174.15 3kxf s LYS 172 N -0.67 0.89 0.06 10.12 1.02 -1.26 0.01 119.74 129.92 3kxf s LYS 172 Ca 0.06 -1.02 -0.13 0.00 0.02 0.00 0.00 55.97 54.91 3kxf s LYS 172 Cb -0.07 -0.94 0.02 0.00 -0.52 0.00 0.00 37.83 36.31 3kxf s LYS 172 CO 0.00 0.21 0.29 -1.54 -0.92 0.00 0.00 175.35 173.38 3kxf s SER 173 N -1.83 -0.08 -0.11 2.83 1.04 -0.55 -4.92 113.70 110.08 3kxf s SER 173 Ca 0.00 -0.32 -0.03 0.00 0.48 0.00 0.00 55.95 56.08 3kxf s SER 173 Cb -0.10 0.37 -0.03 0.00 0.10 0.00 0.00 66.02 66.36 3kxf s SER 173 CO 0.03 -0.67 0.00 0.20 0.98 0.00 0.00 173.24 173.78 3kxf s ASN 174 N -2.35 5.22 0.03 7.02 0.01 -1.26 -0.21 114.94 123.40 3kxf s ASN 174 Ca -0.02 0.09 -0.08 0.00 -0.71 0.00 0.00 52.86 52.15 3kxf s ASN 174 Cb 0.01 -1.60 -0.00 0.00 0.41 0.00 0.00 41.25 40.07 3kxf s ASN 174 CO -0.06 0.32 0.15 -0.94 -1.51 0.00 0.00 177.10 175.05 3kxf s SER 175 N -0.51 0.07 0.02 -1.22 1.04 -0.73 -0.78 113.70 111.59 3kxf s SER 175 Ca 0.09 -0.37 -0.01 0.00 0.48 0.00 0.00 55.95 56.15 3kxf s SER 175 Cb -0.12 0.25 -0.02 0.00 0.10 0.00 0.00 66.02 66.23 3kxf s SER 175 CO 0.02 -0.49 -0.01 0.00 0.98 0.00 0.00 173.24 173.74 3kxf s ALA 176 N -2.23 0.06 -0.16 5.32 0.00 0.75 -1.24 121.76 124.26 3kxf s ALA 176 Ca -0.08 -0.48 0.01 0.00 0.00 0.00 0.00 51.96 51.41 3kxf s ALA 176 Cb -0.03 0.13 0.00 0.00 0.00 0.00 0.00 23.12 23.22 3kxf s ALA 176 CO -0.02 -0.15 -0.17 0.08 0.00 0.00 0.00 175.76 175.50 3kxf s VAL 177 N -1.31 2.45 0.06 0.00 1.01 -1.26 -1.36 120.40 120.00 3kxf s VAL 177 Ca -0.14 -0.84 0.09 0.00 0.00 0.00 0.00 61.98 61.09 3kxf s VAL 177 Cb -0.09 -2.03 -0.03 0.00 0.00 0.00 0.00 36.38 34.24 3kxf s VAL 177 CO -0.01 0.52 -0.26 0.00 0.00 0.00 0.00 175.10 175.36 3kxf s ALA 178 N 0.93 2.19 0.21 5.51 0.00 -0.14 -0.73 121.76 129.73 3kxf s ALA 178 Ca -0.04 -1.27 -0.17 0.00 0.00 0.00 0.00 51.96 50.49 3kxf s ALA 178 Cb -0.15 -0.44 0.02 0.00 0.00 0.00 0.00 23.12 22.55 3kxf s ALA 178 CO -0.03 0.51 0.53 1.67 0.00 0.00 0.00 175.76 178.44 3kxf s TRP 179 N -0.85 -0.01 -0.04 0.00 -2.14 -0.50 0.60 118.94 115.99 3kxf s TRP 179 Ca 0.11 -0.35 -0.30 0.00 2.66 0.00 0.00 56.10 58.23 3kxf s TRP 179 Cb -0.10 0.37 0.11 0.00 -3.10 0.00 0.00 33.47 30.75 3kxf s TRP 179 CO 0.03 -0.96 0.93 0.45 -2.66 0.00 0.00 176.95 174.74 3kxf s SER 180 N -2.91 -0.34 0.05 -2.66 0.15 -1.26 -1.80 113.70 104.92 3kxf s SER 180 Ca 0.12 0.03 0.19 0.00 0.70 0.00 0.00 55.95 57.00 3kxf s SER 180 Cb -0.01 0.35 -0.15 0.00 -1.71 0.00 0.00 66.02 64.49 3kxf s SER 180 CO 0.01 -0.55 0.73 -0.46 1.20 0.00 0.00 173.24 174.16 3kxf n ASN 181 N -0.15 0.62 -4.70 5.45 0.23 -1.26 -4.67 115.26 110.78 3kxf n ASN 181 Ca -0.08 0.26 -0.30 0.00 -0.53 0.00 0.00 54.58 53.93 3kxf n ASN 181 Cb 0.61 0.62 0.14 0.00 -2.08 0.00 0.00 39.78 39.08 3kxf n ASN 181 CO 0.00 0.00 0.00 -1.59 -0.93 0.00 0.00 177.26 174.74 3kxf s LYS 182 N -3.07 1.28 0.04 -3.83 -2.85 -1.26 -4.97 119.74 105.07 3kxf s LYS 182 Ca -0.04 1.03 -0.27 0.00 -1.00 0.00 0.00 55.97 55.69 3kxf s LYS 182 Cb 0.09 -1.79 -0.17 0.00 -2.06 0.00 0.00 37.83 33.90 3kxf s LYS 182 CO 0.83 -2.29 1.46 0.77 0.10 0.00 0.00 175.35 176.21 3kxf h SER 183 N -1.59 -0.42 0.45 0.03 0.02 -2.02 -3.26 113.55 106.76 3kxf h SER 183 Ca -0.48 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.39 3kxf h SER 183 Cb 1.27 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.92 3kxf h SER 183 CO 0.51 -0.16 0.00 -0.90 -1.14 0.00 0.00 176.83 175.14 3kxf n ASP 184 N -5.23 0.51 -4.57 3.07 5.75 -1.26 -4.73 116.55 110.08 3kxf n ASP 184 Ca -0.10 0.66 -0.40 0.00 -0.01 0.00 0.00 54.79 54.93 3kxf n ASP 184 Cb 0.25 -0.75 -0.03 0.00 -1.03 0.00 0.00 41.12 39.56 3kxf n ASP 184 CO 0.00 0.00 0.00 0.12 -0.11 0.00 0.00 177.20 177.21 3kxf s PHE 185 N -3.32 1.55 0.21 2.11 2.19 -1.23 -4.96 117.98 114.54 3kxf s PHE 185 Ca 0.02 0.85 0.11 0.00 0.33 0.00 0.00 56.93 58.25 3kxf s PHE 185 Cb 0.08 -3.99 -0.05 0.00 -1.31 0.00 0.00 43.02 37.75 3kxf s PHE 185 CO 0.29 -2.76 -0.22 0.00 1.83 0.00 0.00 175.22 174.36 3kxf s ALA 186 N 8.79 2.52 0.44 11.12 0.00 -1.26 -5.01 121.76 138.35 3kxf s ALA 186 Ca 0.81 -1.69 0.12 0.00 0.00 0.00 0.00 51.96 51.20 3kxf s ALA 186 Cb -0.19 -0.29 0.96 0.00 0.00 0.00 0.00 23.12 23.60 3kxf s ALA 186 CO 0.28 0.36 2.01 0.00 0.00 0.00 0.00 175.76 178.40 3kxf h ALA 188 N 1.78 1.62 -0.51 0.00 0.00 -1.97 -2.26 119.26 117.93 3kxf h ALA 188 Ca 0.04 0.08 -0.37 0.00 0.00 0.00 0.00 54.91 54.65 3kxf h ALA 188 Cb 0.22 -0.09 -0.33 0.00 0.00 0.00 0.00 17.79 17.60 3kxf h ALA 188 CO 0.01 -0.03 -0.79 0.27 0.00 0.00 0.00 179.25 178.71 3kxf n ASN 189 N -4.76 3.63 0.01 0.00 6.94 -1.20 -4.77 115.26 115.11 3kxf n ASN 189 Ca 0.22 -3.51 -0.18 0.00 -0.02 0.00 0.00 54.58 51.10 3kxf n ASN 189 Cb 0.54 -0.40 -0.13 0.00 -2.36 0.00 0.00 39.78 37.44 3kxf n ASN 189 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3kxf h ALA 190 N 1.91 -0.00 -0.96 -2.53 0.00 -1.35 -3.31 119.26 113.02 3kxf h ALA 190 Ca 0.20 -0.59 -0.63 0.00 0.00 0.00 0.00 54.91 53.89 3kxf h ALA 190 Cb 1.40 0.05 -0.30 0.00 0.00 0.00 0.00 17.79 18.94 3kxf h ALA 190 CO 0.49 0.28 0.66 1.19 0.00 0.00 0.00 179.25 181.87 3kxf n PHE 191 N -4.27 3.11 0.27 0.00 3.01 -1.26 -4.70 117.46 113.62 3kxf n PHE 191 Ca -0.11 -2.78 0.12 0.00 1.01 0.00 0.00 57.45 55.69 3kxf n PHE 191 Cb 0.68 -1.26 0.74 0.00 -0.01 0.00 0.00 39.48 39.63 3kxf n PHE 191 CO 0.00 0.00 0.00 -0.97 1.01 0.00 0.00 176.76 176.80 3kxf h ASN 192 N 1.87 0.00 -0.12 4.37 -1.24 -1.89 -1.98 115.58 116.59 3kxf h ASN 192 Ca 0.58 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.59 3kxf h ASN 192 Cb 1.15 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.20 3kxf h ASN 192 CO 1.43 0.10 0.00 -3.20 -1.29 0.00 0.00 177.43 174.47 3kxf n ASN 193 N -3.75 1.93 -4.69 1.15 5.15 -1.26 -4.88 115.26 108.91 3kxf n ASN 193 Ca -0.02 -1.69 -0.33 0.00 -0.60 0.00 0.00 54.58 51.94 3kxf n ASN 193 Cb 0.21 -0.07 -0.09 0.00 -0.53 0.00 0.00 39.78 39.30 3kxf n ASN 193 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 3kxf s SER 194 N -1.76 5.16 -1.19 1.20 0.01 -0.75 -4.71 113.70 111.66 3kxf s SER 194 Ca 0.35 0.02 -0.20 0.00 1.31 0.00 0.00 55.95 57.43 3kxf s SER 194 Cb 0.20 -1.37 0.05 0.00 0.21 0.00 0.00 66.02 65.10 3kxf s SER 194 CO 0.30 0.30 1.67 -0.63 0.41 0.00 0.00 173.24 175.29 3kxf s ILE 195 N -1.06 4.00 0.36 1.44 1.01 -1.26 -4.98 121.20 120.72 3kxf s ILE 195 Ca 0.19 -1.45 -0.27 0.00 0.00 0.00 0.00 60.65 59.12 3kxf s ILE 195 Cb -0.11 -5.08 -0.09 0.00 0.01 0.00 0.00 42.46 37.19 3kxf s ILE 195 CO 0.09 -1.90 1.17 0.27 0.00 0.00 0.00 174.94 174.57 3kxf s ILE 196 N 5.10 3.19 0.61 2.92 -4.36 -1.26 -4.82 121.20 122.58 3kxf s ILE 196 Ca 0.53 1.07 -0.19 0.00 -0.26 0.00 0.00 60.65 61.80 3kxf s ILE 196 Cb 0.02 -3.63 -0.02 0.00 1.25 0.00 0.00 42.46 40.08 3kxf s ILE 196 CO 0.03 0.15 1.31 -2.16 0.24 0.00 0.00 174.94 174.51 3kxf s PRO 197 N -2.05 2.75 0.10 0.37 0.04 -1.26 -4.90 135.00 130.05 3kxf s PRO 197 Ca 0.53 2.10 -0.15 0.00 0.04 0.00 0.00 61.00 63.52 3kxf s PRO 197 Cb -0.32 -1.97 0.01 0.00 0.04 0.00 0.00 34.50 32.27 3kxf s PRO 197 CO 0.41 -1.46 0.88 -1.91 0.04 0.00 0.00 177.00 174.96 3kxf n GLU 198 N -1.63 -0.21 -2.96 4.56 4.07 -1.26 -3.50 120.64 119.70 3kxf n GLU 198 Ca 0.14 0.87 -0.41 0.00 -0.06 0.00 0.00 57.16 57.70 3kxf n GLU 198 Cb 0.47 -1.28 -0.04 0.00 -0.06 0.00 0.00 31.44 30.53 3kxf n GLU 198 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 3kxf s ASP 199 N -5.26 6.99 -0.21 4.31 2.15 -1.26 -5.04 116.67 118.35 3kxf s ASP 199 Ca -0.07 1.20 -0.06 0.00 0.43 0.00 0.00 52.55 54.05 3kxf s ASP 199 Cb 0.08 -2.44 0.10 0.00 -0.30 0.00 0.00 42.92 40.36 3kxf s ASP 199 CO 0.37 -0.25 0.40 -0.89 -0.17 0.00 0.00 175.17 174.63 3kxf s THR 200 N 1.43 -0.63 -0.17 1.71 2.01 -1.23 -4.78 115.64 113.99 3kxf s THR 200 Ca 0.38 0.11 -0.29 0.00 0.31 0.00 0.00 61.69 62.20 3kxf s THR 200 Cb -0.17 -0.70 -0.05 0.00 0.01 0.00 0.00 72.50 71.59 3kxf s THR 200 CO 0.16 0.02 1.90 0.12 -0.69 0.00 0.00 174.62 176.13 3kxf s PHE 201 N 2.59 1.59 -0.48 4.92 5.36 0.24 -4.88 117.98 127.31 3kxf s PHE 201 Ca 0.03 0.31 -0.04 0.00 -0.96 0.00 0.00 56.93 56.27 3kxf s PHE 201 Cb -0.13 -4.04 0.13 0.00 -0.34 0.00 0.00 43.02 38.64 3kxf s PHE 201 CO -0.13 -3.92 0.30 -0.06 -1.46 0.00 0.00 175.22 169.94 3kxf s PHE 202 N 6.14 3.52 1.25 10.12 0.40 -1.26 -1.95 117.98 136.20 3kxf s PHE 202 Ca 0.85 -2.43 -0.21 0.00 -0.60 0.00 0.00 56.93 54.54 3kxf s PHE 202 Cb -0.31 -3.26 0.31 0.00 0.51 0.00 0.00 43.02 40.27 3kxf s PHE 202 CO 0.34 -0.94 1.12 -1.25 0.70 0.00 0.00 175.22 175.19 3kxf s PRO 203 N 0.82 -1.64 0.00 0.24 0.04 -1.26 -5.09 135.00 128.10 3kxf s PRO 203 Ca 0.10 -0.22 0.00 0.00 0.04 0.00 0.00 61.00 60.93 3kxf s PRO 203 Cb -0.22 -1.56 0.00 0.00 0.04 0.00 0.00 34.50 32.76 3kxf s PRO 203 CO -0.04 -3.96 0.40 -1.13 0.04 0.00 0.00 177.00 172.32