#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kw1 s ARG 6 N 0.00 4.15 -0.00 3.17 0.52 -1.26 -5.03 118.95 120.51 3kw1 s ARG 6 Ca 0.00 -0.02 -0.38 0.00 -0.52 0.00 0.00 55.73 54.80 3kw1 s ARG 6 Cb 0.00 -3.51 -0.18 0.00 0.52 0.00 0.00 34.95 31.79 3kw1 s ARG 6 CO 0.00 0.07 1.33 0.28 0.02 0.00 0.00 175.30 177.00 3kw1 n VAL 7 N 4.12 0.03 0.00 3.52 0.31 -1.26 -1.92 118.33 123.13 3kw1 n VAL 7 Ca -0.12 -0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.20 3kw1 n VAL 7 Cb 0.52 -0.64 0.00 0.00 -0.91 0.00 0.00 33.84 32.81 3kw1 n VAL 7 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kw1 n GLY 8 N 2.51 3.14 3.75 2.92 0.00 0.13 -5.01 105.19 112.62 3kw1 n GLY 8 Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 3kw1 n GLY 8 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 3kw1 n GLU 9 N -1.56 2.59 -5.19 1.61 0.28 -0.81 -4.71 120.64 112.85 3kw1 n GLU 9 Ca 0.00 0.91 -0.31 0.00 -0.16 0.00 0.00 57.16 57.61 3kw1 n GLU 9 Cb 0.00 -2.64 -0.16 0.00 1.43 0.00 0.00 31.44 30.07 3kw1 n GLU 9 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 3kw1 s ARG 10 N -1.53 2.45 -0.02 3.44 0.52 -1.26 -1.07 118.95 121.48 3kw1 s ARG 10 Ca 0.57 -0.86 0.06 0.00 -0.52 0.00 0.00 55.73 54.99 3kw1 s ARG 10 Cb -0.50 -2.07 -0.02 0.00 0.52 0.00 0.00 34.95 32.88 3kw1 s ARG 10 CO 0.58 0.35 -0.19 0.12 0.02 0.00 0.00 175.30 176.18 3kw1 s PHE 11 N -0.10 2.54 -0.10 -0.53 5.36 0.38 -4.96 117.98 120.57 3kw1 s PHE 11 Ca -0.04 -0.27 0.02 0.00 -0.96 0.00 0.00 56.93 55.67 3kw1 s PHE 11 Cb -0.14 -1.55 -0.01 0.00 -0.34 0.00 0.00 43.02 40.98 3kw1 s PHE 11 CO 0.04 0.12 -0.16 0.95 -1.46 0.00 0.00 175.22 174.71 3kw1 s THR 12 N -0.72 2.82 -0.18 0.12 -4.23 -1.26 -1.13 115.64 111.06 3kw1 s THR 12 Ca 0.11 -0.76 -0.01 0.00 -1.18 0.00 0.00 61.69 59.85 3kw1 s THR 12 Cb -0.10 -2.14 -0.00 0.00 1.34 0.00 0.00 72.50 71.59 3kw1 s THR 12 CO 0.01 0.55 -0.13 -2.28 -0.54 0.00 0.00 174.62 172.23 3kw1 s HIS 13 N 0.08 2.84 -0.02 3.99 2.46 0.22 -4.95 115.29 119.90 3kw1 s HIS 13 Ca -0.07 -1.06 0.02 0.00 0.47 0.00 0.00 55.06 54.42 3kw1 s HIS 13 Cb -0.15 -1.95 -0.03 0.00 -0.13 0.00 0.00 32.58 30.31 3kw1 s HIS 13 CO 0.05 -0.52 -0.05 -0.51 -2.47 0.00 0.00 174.74 171.24 3kw1 s ASP 14 N 1.03 4.74 -0.23 9.88 1.01 -1.26 -0.15 116.67 131.69 3kw1 s ASP 14 Ca -0.01 -0.08 -0.04 0.00 0.71 0.00 0.00 52.55 53.13 3kw1 s ASP 14 Cb -0.15 -1.16 0.12 0.00 1.01 0.00 0.00 42.92 42.75 3kw1 s ASP 14 CO -0.03 0.30 0.39 0.12 0.21 0.00 0.00 175.17 176.17 3kw1 s PHE 15 N -0.97 -0.83 -0.16 4.23 5.36 0.42 -4.98 117.98 121.06 3kw1 s PHE 15 Ca 0.16 1.08 -0.29 0.00 -0.96 0.00 0.00 56.93 56.93 3kw1 s PHE 15 Cb -0.11 0.13 -0.00 0.00 -0.34 0.00 0.00 43.02 42.69 3kw1 s PHE 15 CO 0.06 -0.64 0.99 0.08 -1.46 0.00 0.00 175.22 174.25 3kw1 s VAL 16 N 2.57 4.76 -0.12 3.12 1.01 -1.26 -0.34 120.40 130.15 3kw1 s VAL 16 Ca 0.08 1.98 -0.29 0.00 0.00 0.00 0.00 61.98 63.74 3kw1 s VAL 16 Cb -0.14 -4.29 -0.03 0.00 0.00 0.00 0.00 36.38 31.92 3kw1 s VAL 16 CO -0.15 -0.05 1.33 -0.69 0.00 0.00 0.00 175.10 175.54 3kw1 s VAL 17 N 2.44 4.11 0.63 2.92 1.01 -0.19 -4.90 120.40 126.43 3kw1 s VAL 17 Ca 0.45 1.38 -0.08 0.00 0.00 0.00 0.00 61.98 63.73 3kw1 s VAL 17 Cb -0.17 -3.89 0.01 0.00 0.00 0.00 0.00 36.38 32.33 3kw1 s VAL 17 CO 0.13 -0.09 0.98 -2.16 0.00 0.00 0.00 175.10 173.95 3kw1 s PRO 18 N 3.31 2.92 0.60 2.72 0.04 -1.26 0.15 135.00 143.48 3kw1 s PRO 18 Ca 0.59 0.19 0.32 0.00 0.04 0.00 0.00 61.00 62.14 3kw1 s PRO 18 Cb -0.25 -2.17 1.91 0.00 0.04 0.00 0.00 34.50 34.03 3kw1 s PRO 18 CO 0.19 -0.82 2.26 -1.35 0.04 0.00 0.00 177.00 177.33 3kw1 h PRO 19 N -0.35 0.00 -1.03 0.56 0.11 -1.95 -2.90 132.00 126.44 3kw1 h PRO 19 Ca -0.45 0.00 -0.31 0.00 0.11 0.00 0.00 66.00 65.35 3kw1 h PRO 19 Cb 1.25 0.00 -0.18 0.00 0.11 0.00 0.00 31.00 32.18 3kw1 h PRO 19 CO 0.62 0.00 0.40 -2.39 -0.21 0.00 0.00 178.00 176.41 3kw1 n HIS 20 N -3.72 1.81 -1.87 0.65 1.44 -1.26 -4.03 115.22 108.24 3kw1 n HIS 20 Ca -0.03 -1.36 -0.15 0.00 -2.01 0.00 0.00 57.72 54.17 3kw1 n HIS 20 Cb 0.10 -0.69 0.08 0.00 0.12 0.00 0.00 29.99 29.60 3kw1 n HIS 20 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3kw1 n LYS 21 N -0.42 2.98 -3.39 -1.40 4.76 -1.09 -4.79 118.16 114.80 3kw1 n LYS 21 Ca 0.35 -3.88 -0.22 0.00 -2.87 0.00 0.00 58.31 51.69 3kw1 n LYS 21 Cb 1.14 -2.08 0.01 0.00 -1.84 0.00 0.00 35.03 32.26 3kw1 n LYS 21 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 3kw1 n THR 22 N -0.84 0.00 -0.29 -0.18 -2.24 -1.26 -1.97 114.28 107.51 3kw1 n THR 22 Ca 0.37 -1.90 -0.05 0.00 -2.27 0.00 0.00 64.05 60.21 3kw1 n THR 22 Cb 0.89 -0.19 0.07 0.00 -2.10 0.00 0.00 70.33 69.00 3kw1 n THR 22 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 3kw1 h VAL 23 N 0.52 1.22 0.00 2.28 2.07 -1.76 -2.29 116.25 118.30 3kw1 h VAL 23 Ca -0.30 -0.51 -0.04 0.00 0.82 0.00 0.00 66.70 66.68 3kw1 h VAL 23 Cb 1.13 0.15 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 3kw1 h VAL 23 CO 0.46 0.24 -0.17 0.08 0.02 0.00 0.00 177.57 178.19 3kw1 h ARG 24 N 1.07 0.00 0.00 1.57 0.11 -1.88 -3.05 114.38 112.21 3kw1 h ARG 24 Ca 0.28 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.36 3kw1 h ARG 24 Cb -0.02 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.06 3kw1 h ARG 24 CO -0.05 0.17 0.00 0.45 0.10 0.00 0.00 179.97 180.64 3kw1 h HIS 25 N 0.00 0.00 -0.50 4.08 3.86 -1.72 -2.52 115.15 118.35 3kw1 h HIS 25 Ca -0.00 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.10 3kw1 h HIS 25 Cb 0.38 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.83 3kw1 h HIS 25 CO 0.00 0.00 -0.12 1.25 0.86 0.00 0.00 177.93 179.92 3kw1 h LEU 26 N 0.00 0.97 -6.76 2.43 5.85 -1.40 -3.38 115.31 113.02 3kw1 h LEU 26 Ca 0.00 -0.36 -0.61 0.00 0.84 0.00 0.00 57.88 57.75 3kw1 h LEU 26 Cb 0.94 -0.26 -0.40 0.00 0.37 0.00 0.00 40.66 41.30 3kw1 h LEU 26 CO 0.00 1.11 -0.78 -0.31 -0.34 0.00 0.00 178.44 178.12 3kw1 s TYR 27 N -4.80 2.16 -0.33 1.25 2.02 -1.23 -4.96 117.35 111.45 3kw1 s TYR 27 Ca -0.12 -2.69 0.24 0.00 -0.37 0.00 0.00 57.07 54.13 3kw1 s TYR 27 Cb 0.12 -1.77 1.10 0.00 -0.40 0.00 0.00 41.96 41.02 3kw1 s TYR 27 CO 0.85 -0.72 1.73 -1.35 -1.57 0.00 0.00 175.55 174.49 3kw1 h PRO 28 N 5.83 0.00 -0.58 -1.71 0.11 -1.63 -1.78 132.00 132.25 3kw1 h PRO 28 Ca 0.16 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.27 3kw1 h PRO 28 Cb 0.86 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.97 3kw1 h PRO 28 CO 0.52 0.00 0.00 -0.85 -0.21 0.00 0.00 178.00 177.46 3kw1 n GLU 29 N -2.32 2.58 -3.58 1.05 0.00 -1.26 -4.78 120.64 112.33 3kw1 n GLU 29 Ca 0.01 -2.04 -0.40 0.00 0.00 0.00 0.00 57.16 54.73 3kw1 n GLU 29 Cb 0.17 -1.55 -0.11 0.00 0.00 0.00 0.00 31.44 29.95 3kw1 n GLU 29 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 3kw1 s SER 30 N -0.92 5.83 0.40 -1.84 0.15 -0.67 -4.94 113.70 111.72 3kw1 s SER 30 Ca 0.37 -0.59 0.20 0.00 0.70 0.00 0.00 55.95 56.63 3kw1 s SER 30 Cb 0.21 -2.07 0.83 0.00 -1.71 0.00 0.00 66.02 63.28 3kw1 s SER 30 CO 0.22 -0.26 1.81 -0.65 1.20 0.00 0.00 173.24 175.56 3kw1 h PRO 31 N 8.45 0.00 0.00 5.44 0.11 -1.88 -3.09 132.00 141.02 3kw1 h PRO 31 Ca -0.30 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.77 3kw1 h PRO 31 Cb 1.14 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.25 3kw1 h PRO 31 CO 0.64 0.32 -0.16 0.93 -0.21 0.00 0.00 178.00 179.52 3kw1 h GLU 32 N 0.00 0.00 -0.01 1.05 3.07 -1.96 -2.63 114.58 114.09 3kw1 h GLU 32 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3kw1 h GLU 32 Cb 0.76 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.67 3kw1 h GLU 32 CO 0.04 0.16 -0.58 1.19 -1.40 0.00 0.00 179.01 178.42 3kw1 n PHE 33 N -3.52 0.00 -0.33 4.33 0.99 -1.19 -4.72 117.46 113.02 3kw1 n PHE 33 Ca -0.01 0.00 0.16 0.00 -0.00 0.00 0.00 57.45 57.60 3kw1 n PHE 33 Cb 0.32 -0.02 0.39 0.00 -1.00 0.00 0.00 39.48 39.16 3kw1 n PHE 33 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kw1 h ALA 34 N 3.62 1.86 -0.50 4.37 0.00 -1.39 -2.12 119.26 125.10 3kw1 h ALA 34 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kw1 h ALA 34 Cb 0.66 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.41 3kw1 h ALA 34 CO 0.00 -0.25 0.00 -0.85 0.00 0.00 0.00 179.25 178.15 3kw1 n GLU 35 N -4.74 3.36 -1.38 0.00 0.28 -1.26 -4.90 120.64 112.00 3kw1 n GLU 35 Ca 0.24 -2.68 -0.33 0.00 -0.16 0.00 0.00 57.16 54.22 3kw1 n GLU 35 Cb 0.68 -1.73 0.09 0.00 1.43 0.00 0.00 31.44 31.91 3kw1 n GLU 35 CO 0.00 0.00 0.00 -0.06 -0.16 0.00 0.00 177.13 176.91 3kw1 s PHE 36 N -1.84 2.12 0.44 -1.84 0.08 -0.79 -4.97 117.98 111.18 3kw1 s PHE 36 Ca 0.43 1.62 -0.23 0.00 0.12 0.00 0.00 56.93 58.87 3kw1 s PHE 36 Cb 0.28 -3.38 -0.11 0.00 -0.57 0.00 0.00 43.02 39.24 3kw1 s PHE 36 CO 0.19 -2.44 0.78 -2.30 -0.10 0.00 0.00 175.22 171.36 3kw1 n PRO 37 N -2.91 0.92 -1.71 0.24 -0.02 -1.26 -4.84 135.00 125.42 3kw1 n PRO 37 Ca 0.12 0.34 -0.40 0.00 -2.02 0.00 0.00 63.50 61.54 3kw1 n PRO 37 Cb 0.51 -1.80 -0.01 0.00 -0.02 0.00 0.00 33.50 32.18 3kw1 n PRO 37 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 3kw1 n GLU 38 N 0.22 3.74 -4.36 -0.52 -0.58 -1.26 -4.45 120.64 113.43 3kw1 n GLU 38 Ca 0.11 -2.78 -0.22 0.00 -0.42 0.00 0.00 57.16 53.85 3kw1 n GLU 38 Cb 0.40 -2.88 -0.11 0.00 -0.57 0.00 0.00 31.44 28.29 3kw1 n GLU 38 CO 0.00 0.00 0.00 0.14 -0.48 0.00 0.00 177.13 176.79 3kw1 s VAL 39 N 1.30 1.93 0.04 2.62 -7.23 -1.26 -4.37 120.40 113.43 3kw1 s VAL 39 Ca 0.57 -2.08 -0.34 0.00 -1.81 0.00 0.00 61.98 58.32 3kw1 s VAL 39 Cb 0.16 -1.99 -0.13 0.00 0.56 0.00 0.00 36.38 34.99 3kw1 s VAL 39 CO -0.07 -0.39 1.72 0.33 -0.31 0.00 0.00 175.10 176.38 3kw1 n PHE 40 N -0.03 2.28 -2.61 2.82 -0.00 -0.16 -3.13 117.46 116.62 3kw1 n PHE 40 Ca -0.10 0.15 -0.35 0.00 -0.00 0.00 0.00 57.45 57.14 3kw1 n PHE 40 Cb 0.58 -2.59 -0.05 0.00 -0.00 0.00 0.00 39.48 37.42 3kw1 n PHE 40 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3kw1 s ALA 41 N 2.42 3.04 0.18 3.13 0.00 -0.83 -4.76 121.76 124.94 3kw1 s ALA 41 Ca 0.86 0.61 -0.14 0.00 0.00 0.00 0.00 51.96 53.29 3kw1 s ALA 41 Cb -0.70 -3.24 0.18 0.00 0.00 0.00 0.00 23.12 19.36 3kw1 s ALA 41 CO 0.45 -0.14 1.68 1.15 0.00 0.00 0.00 175.76 178.89 3kw1 h THR 42 N 2.03 0.60 -0.37 0.00 2.02 -1.93 -0.53 112.91 114.73 3kw1 h THR 42 Ca -0.49 -0.03 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 3kw1 h THR 42 Cb 1.21 0.50 -0.02 0.00 -1.74 0.00 0.00 68.15 68.10 3kw1 h THR 42 CO 0.62 0.02 0.14 1.23 0.37 0.00 0.00 175.52 177.89 3kw1 h GLY 43 N 0.10 0.56 1.65 2.16 0.00 -1.99 -1.07 103.07 104.48 3kw1 h GLY 43 Ca 0.24 -0.26 -0.17 0.00 0.00 0.00 0.00 47.33 47.15 3kw1 h GLY 43 CO -0.42 0.25 -0.67 0.74 0.00 0.00 0.00 176.54 176.44 3kw1 h PHE 44 N 0.52 0.46 -0.81 5.60 0.04 -1.74 -2.18 116.94 118.83 3kw1 h PHE 44 Ca 0.13 -0.19 0.03 0.00 2.80 0.00 0.00 57.97 60.74 3kw1 h PHE 44 Cb 0.12 -0.08 -0.05 0.00 2.20 0.00 0.00 35.95 38.14 3kw1 h PHE 44 CO 0.00 0.91 0.51 1.98 -0.60 0.00 0.00 178.31 181.12 3kw1 h MET 45 N 0.25 0.96 -0.57 1.51 4.05 -0.42 -1.17 114.93 119.54 3kw1 h MET 45 Ca -0.02 -0.06 -0.01 0.00 -0.28 0.00 0.00 59.70 59.34 3kw1 h MET 45 Cb 1.22 -0.22 -0.03 0.00 -0.80 0.00 0.00 31.60 31.77 3kw1 h MET 45 CO 0.11 0.64 0.32 0.28 0.23 0.00 0.00 176.91 178.49 3kw1 h VAL 46 N 0.99 1.18 -0.61 -5.77 2.07 -1.18 -0.93 116.25 112.01 3kw1 h VAL 46 Ca 0.33 -0.45 0.07 0.00 0.82 0.00 0.00 66.70 67.47 3kw1 h VAL 46 Cb 0.03 0.44 -0.06 0.00 -1.52 0.00 0.00 31.29 30.18 3kw1 h VAL 46 CO -0.12 0.20 0.28 1.23 0.02 0.00 0.00 177.57 179.18 3kw1 h GLY 47 N 0.77 0.87 1.19 2.17 0.00 -1.02 0.67 103.07 107.73 3kw1 h GLY 47 Ca 0.20 -0.18 -0.16 0.00 0.00 0.00 0.00 47.33 47.19 3kw1 h GLY 47 CO -0.03 0.06 -0.42 -2.00 0.00 0.00 0.00 176.54 174.15 3kw1 h LEU 48 N 0.52 0.94 -0.40 3.11 5.85 -0.79 -0.28 115.31 124.25 3kw1 h LEU 48 Ca 0.29 -0.45 0.03 0.00 0.84 0.00 0.00 57.88 58.59 3kw1 h LEU 48 Cb 0.27 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.00 3kw1 h LEU 48 CO -0.23 1.23 0.20 0.24 -0.34 0.00 0.00 178.44 179.53 3kw1 h MET 49 N 0.70 0.39 -0.64 1.25 2.86 -0.86 -0.69 114.93 117.94 3kw1 h MET 49 Ca 0.05 -0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 57.64 3kw1 h MET 49 Cb 1.01 -0.09 -0.03 0.00 0.06 0.00 0.00 31.60 32.55 3kw1 h MET 49 CO 0.10 0.26 0.30 0.93 1.06 0.00 0.00 176.91 179.56 3kw1 h GLU 50 N 0.40 0.93 -0.38 1.72 5.08 -0.70 -2.25 114.58 119.38 3kw1 h GLU 50 Ca 0.17 -0.14 0.01 0.00 -1.00 0.00 0.00 59.36 58.40 3kw1 h GLU 50 Cb 0.08 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 3kw1 h GLU 50 CO -0.12 0.75 0.23 2.35 -1.00 0.00 0.00 179.01 181.22 3kw1 h TRP 51 N 0.89 0.43 -0.78 4.33 7.01 -0.71 0.15 115.95 127.26 3kw1 h TRP 51 Ca 0.22 0.01 0.10 0.00 2.11 0.00 0.00 58.89 61.33 3kw1 h TRP 51 Cb 0.14 -0.14 -0.07 0.00 -2.10 0.00 0.00 29.16 26.99 3kw1 h TRP 51 CO 0.00 0.25 0.43 0.00 -2.79 0.00 0.00 178.44 176.33 3kw1 h ALA 52 N 1.16 1.11 -0.07 2.65 0.00 -0.95 -1.06 119.26 122.11 3kw1 h ALA 52 Ca 0.15 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 3kw1 h ALA 52 Cb -0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.69 3kw1 h ALA 52 CO -0.06 0.03 -0.08 0.00 0.00 0.00 0.00 179.25 179.13 3kw1 h VAL 54 N -0.27 0.57 -0.48 0.00 2.07 -0.69 -1.25 116.25 116.20 3kw1 h VAL 54 Ca 0.01 -0.12 -0.03 0.00 0.82 0.00 0.00 66.70 67.37 3kw1 h VAL 54 Cb 0.61 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.54 3kw1 h VAL 54 CO 0.02 0.07 0.17 0.03 0.02 0.00 0.00 177.57 177.87 3kw1 h ARG 55 N 0.36 0.74 -0.67 1.57 3.08 -1.08 -2.90 114.38 115.48 3kw1 h ARG 55 Ca 0.43 -0.15 -0.01 0.00 0.07 0.00 0.00 59.98 60.32 3kw1 h ARG 55 Cb 0.72 -0.11 -0.03 0.00 0.08 0.00 0.00 29.97 30.62 3kw1 h ARG 55 CO -0.47 0.68 0.37 0.00 -1.07 0.00 0.00 179.97 179.49 3kw1 h ALA 56 N 1.02 1.40 0.00 0.04 0.00 -0.84 -2.56 119.26 118.32 3kw1 h ALA 56 Ca 0.16 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3kw1 h ALA 56 Cb 0.24 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.76 3kw1 h ALA 56 CO -0.01 0.50 -0.03 0.52 0.00 0.00 0.00 179.25 180.23 3kw1 h MET 57 N 0.93 0.00 -0.66 0.00 2.86 -1.20 -3.39 114.93 113.46 3kw1 h MET 57 Ca 0.24 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.86 3kw1 h MET 57 Cb 0.01 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.64 3kw1 h MET 57 CO -0.04 0.00 0.33 0.00 1.06 0.00 0.00 176.91 178.26 3kw1 h ALA 58 N 2.37 1.33 0.00 6.32 0.00 -1.24 -1.86 119.26 126.18 3kw1 h ALA 58 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 3kw1 h ALA 58 Cb 0.82 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3kw1 h ALA 58 CO 0.00 0.53 0.00 -2.30 0.00 0.00 0.00 179.25 177.48 3kw1 n PRO 59 N -4.35 0.46 0.00 0.00 -0.02 -1.26 -2.49 135.00 127.34 3kw1 n PRO 59 Ca 0.06 0.01 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 3kw1 n PRO 59 Cb 0.12 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.10 3kw1 n PRO 59 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3kw1 n TYR 60 N -1.01 0.00 -3.09 6.00 4.01 -0.70 -4.98 117.16 117.39 3kw1 n TYR 60 Ca 0.11 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.48 3kw1 n TYR 60 Cb 0.05 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.02 3kw1 n TYR 60 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 3kw1 s LEU 61 N -0.13 4.44 0.70 7.72 1.43 -1.04 -4.98 118.68 126.81 3kw1 s LEU 61 Ca 0.00 1.46 -0.11 0.00 -1.03 0.00 0.00 54.13 54.45 3kw1 s LEU 61 Cb 0.00 -3.42 0.01 0.00 0.03 0.00 0.00 46.19 42.81 3kw1 s LEU 61 CO 0.00 0.11 1.07 -1.61 0.23 0.00 0.00 176.35 176.15 3kw1 s GLU 62 N -1.64 2.94 0.30 1.70 0.41 -1.26 -4.97 118.70 116.18 3kw1 s GLU 62 Ca 0.39 0.76 -0.30 0.00 -0.41 0.00 0.00 54.97 55.41 3kw1 s GLU 62 Cb -0.19 -2.01 -0.12 0.00 -1.78 0.00 0.00 34.13 30.04 3kw1 s GLU 62 CO 0.22 -1.05 1.55 -2.30 -0.49 0.00 0.00 175.26 173.19 3kw1 n PRO 63 N -3.07 2.60 -0.14 0.39 -0.02 -1.26 -2.23 135.00 131.28 3kw1 n PRO 63 Ca 0.07 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.47 3kw1 n PRO 63 Cb 0.55 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.35 3kw1 n PRO 63 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kw1 n GLY 64 N 1.85 0.85 3.80 -1.23 0.00 -1.26 -5.06 105.19 104.14 3kw1 n GLY 64 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 3kw1 n GLY 64 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kw1 s GLU 65 N -0.67 3.14 0.00 1.61 2.02 -0.95 -1.14 118.70 122.71 3kw1 s GLU 65 Ca 0.00 -0.44 0.00 0.00 0.02 0.00 0.00 54.97 54.55 3kw1 s GLU 65 Cb 0.00 -2.91 0.00 0.00 0.10 0.00 0.00 34.13 31.32 3kw1 s GLU 65 CO 0.00 0.66 0.00 0.41 0.02 0.00 0.00 175.26 176.35 3kw1 n GLY 66 N 1.25 5.40 3.32 -1.39 0.00 0.75 -4.82 105.19 109.70 3kw1 n GLY 66 Ca -0.13 -1.42 -0.13 0.00 0.00 0.00 0.00 46.02 44.33 3kw1 n GLY 66 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kw1 s SER 67 N 1.00 -0.29 0.15 1.61 1.04 -1.26 -0.79 113.70 115.16 3kw1 s SER 67 Ca 0.00 0.06 0.08 0.00 0.48 0.00 0.00 55.95 56.57 3kw1 s SER 67 Cb 0.00 0.41 -0.04 0.00 0.10 0.00 0.00 66.02 66.49 3kw1 s SER 67 CO 0.00 -0.62 -0.18 -0.76 0.98 0.00 0.00 173.24 172.66 3kw1 s LEU 68 N -1.83 2.41 -0.06 2.42 1.43 -0.31 -4.92 118.68 117.82 3kw1 s LEU 68 Ca -0.07 -0.82 -0.27 0.00 -1.03 0.00 0.00 54.13 51.93 3kw1 s LEU 68 Cb -0.01 -0.80 -0.03 0.00 0.03 0.00 0.00 46.19 45.38 3kw1 s LEU 68 CO -0.00 -0.03 0.88 -0.83 0.23 0.00 0.00 176.35 176.59 3kw1 s GLY 69 N -2.50 2.65 -0.00 -3.19 0.00 -1.26 -1.10 107.32 101.91 3kw1 s GLY 69 Ca 0.13 0.33 0.08 0.00 0.00 0.00 0.00 44.72 45.26 3kw1 s GLY 69 CO 0.06 1.56 0.32 -1.30 0.00 0.00 0.00 173.10 173.74 3kw1 n THR 70 N 4.06 0.00 -3.52 0.90 -2.24 -0.09 -4.94 114.28 108.45 3kw1 n THR 70 Ca 0.04 -0.29 -0.17 0.00 -2.27 0.00 0.00 64.05 61.37 3kw1 n THR 70 Cb 0.51 0.87 -0.06 0.00 -2.10 0.00 0.00 70.33 69.55 3kw1 n THR 70 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kw1 s ALA 71 N -1.93 -1.78 -0.09 6.98 0.00 -1.12 -4.94 121.76 118.88 3kw1 s ALA 71 Ca 0.02 1.31 -0.08 0.00 0.00 0.00 0.00 51.96 53.21 3kw1 s ALA 71 Cb 0.06 -0.03 0.03 0.00 0.00 0.00 0.00 23.12 23.18 3kw1 s ALA 71 CO 0.34 -0.39 0.24 -1.50 0.00 0.00 0.00 175.76 174.46 3kw1 s ILE 72 N -1.33 -0.01 -0.30 0.00 1.10 -1.26 -1.39 121.20 118.01 3kw1 s ILE 72 Ca -0.09 0.03 -0.02 0.00 -0.51 0.00 0.00 60.65 60.06 3kw1 s ILE 72 Cb -0.00 -0.35 0.12 0.00 0.15 0.00 0.00 42.46 42.38 3kw1 s ILE 72 CO 0.08 0.01 0.22 0.00 -2.11 0.00 0.00 174.94 173.14 3kw1 s VAL 74 N 2.09 0.11 0.40 0.00 -7.23 -1.26 -0.86 120.40 113.65 3kw1 s VAL 74 Ca 0.10 -0.94 -0.07 0.00 -1.81 0.00 0.00 61.98 59.26 3kw1 s VAL 74 Cb -0.16 -0.39 -0.05 0.00 0.56 0.00 0.00 36.38 36.34 3kw1 s VAL 74 CO -0.30 -0.52 0.72 0.42 -0.31 0.00 0.00 175.10 175.11 3kw1 s THR 75 N -1.65 4.88 -0.34 5.32 -4.23 -0.62 -4.91 115.64 114.09 3kw1 s THR 75 Ca -0.14 0.34 0.01 0.00 -1.18 0.00 0.00 61.69 60.72 3kw1 s THR 75 Cb -0.08 -3.77 0.10 0.00 1.34 0.00 0.00 72.50 70.09 3kw1 s THR 75 CO -0.01 -0.57 0.11 -2.28 -0.54 0.00 0.00 174.62 171.32 3kw1 s HIS 76 N -2.41 2.29 -0.64 3.99 2.46 -1.26 -3.22 115.29 116.50 3kw1 s HIS 76 Ca 0.48 -2.17 0.12 0.00 0.47 0.00 0.00 55.06 53.96 3kw1 s HIS 76 Cb -0.10 -2.06 -0.11 0.00 -0.13 0.00 0.00 32.58 30.17 3kw1 s HIS 76 CO 0.35 -0.88 0.53 0.25 -2.47 0.00 0.00 174.74 172.52 3kw1 n THR 77 N 4.51 0.00 -3.82 0.89 -2.24 0.70 -4.98 114.28 109.34 3kw1 n THR 77 Ca 0.01 -0.24 -0.12 0.00 -2.27 0.00 0.00 64.05 61.43 3kw1 n THR 77 Cb 0.41 1.02 -0.09 0.00 -2.10 0.00 0.00 70.33 69.57 3kw1 n THR 77 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kw1 s ALA 78 N -2.03 -0.50 0.05 6.98 0.00 -1.24 -4.98 121.76 120.04 3kw1 s ALA 78 Ca 0.05 -0.03 -0.05 0.00 0.00 0.00 0.00 51.96 51.93 3kw1 s ALA 78 Cb 0.09 0.17 -0.05 0.00 0.00 0.00 0.00 23.12 23.33 3kw1 s ALA 78 CO 0.46 -0.29 0.28 0.00 0.00 0.00 0.00 175.76 176.21 3kw1 s ALA 79 N -1.82 3.87 -0.20 0.00 0.00 -1.26 -4.73 121.76 117.62 3kw1 s ALA 79 Ca -0.11 -0.64 0.01 0.00 0.00 0.00 0.00 51.96 51.23 3kw1 s ALA 79 Cb -0.04 -2.02 0.04 0.00 0.00 0.00 0.00 23.12 21.09 3kw1 s ALA 79 CO 0.00 0.70 -0.13 0.99 0.00 0.00 0.00 175.76 177.32 3kw1 s THR 80 N -1.43 1.84 0.67 0.00 2.01 -1.26 -5.01 115.64 112.46 3kw1 s THR 80 Ca 0.32 -1.06 -0.12 0.00 0.31 0.00 0.00 61.69 61.14 3kw1 s THR 80 Cb -0.13 -1.83 -0.00 0.00 0.01 0.00 0.00 72.50 70.55 3kw1 s THR 80 CO 0.21 0.26 1.06 -2.84 -0.69 0.00 0.00 174.62 172.61 3kw1 s PRO 81 N 1.32 3.06 0.44 4.92 0.02 -1.26 -0.99 135.00 142.51 3kw1 s PRO 81 Ca -0.00 0.97 -0.24 0.00 0.02 0.00 0.00 61.00 61.74 3kw1 s PRO 81 Cb -0.16 -2.01 -0.09 0.00 0.02 0.00 0.00 34.50 32.26 3kw1 s PRO 81 CO -0.09 -1.00 1.15 -2.30 -0.33 0.00 0.00 177.00 174.43 3kw1 n PRO 82 N -2.93 1.61 0.00 5.54 -0.02 -1.26 -3.51 135.00 134.43 3kw1 n PRO 82 Ca 0.08 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 62.13 3kw1 n PRO 82 Cb 0.53 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.77 3kw1 n PRO 82 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kw1 n GLY 83 N 0.99 2.39 3.89 -1.23 0.00 0.12 -4.99 105.19 106.36 3kw1 n GLY 83 Ca 0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.81 3kw1 n GLY 83 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kw1 s LEU 84 N 0.00 3.86 -0.26 0.99 1.43 -1.23 -4.76 118.68 118.71 3kw1 s LEU 84 Ca 0.00 1.01 -0.21 0.00 -1.03 0.00 0.00 54.13 53.91 3kw1 s LEU 84 Cb 0.00 -3.89 -0.02 0.00 0.03 0.00 0.00 46.19 42.32 3kw1 s LEU 84 CO 0.00 -0.38 0.65 -0.89 0.23 0.00 0.00 176.35 175.96 3kw1 s THR 85 N -2.35 4.97 -0.16 5.49 2.01 -1.26 -1.02 115.64 123.32 3kw1 s THR 85 Ca 0.49 1.14 -0.16 0.00 0.31 0.00 0.00 61.69 63.47 3kw1 s THR 85 Cb -0.10 -3.96 -0.04 0.00 0.01 0.00 0.00 72.50 68.41 3kw1 s THR 85 CO 0.33 -0.00 0.39 -0.69 -0.69 0.00 0.00 174.62 173.95 3kw1 s VAL 86 N 2.55 5.24 -0.18 3.82 1.01 0.53 -3.78 120.40 129.58 3kw1 s VAL 86 Ca 0.27 0.73 -0.05 0.00 0.00 0.00 0.00 61.98 62.93 3kw1 s VAL 86 Cb -0.15 -3.72 -0.03 0.00 0.00 0.00 0.00 36.38 32.47 3kw1 s VAL 86 CO 0.09 0.33 0.01 -0.89 0.00 0.00 0.00 175.10 174.64 3kw1 s THR 87 N 0.74 4.17 -0.17 3.92 2.01 0.96 -0.43 115.64 126.84 3kw1 s THR 87 Ca 0.20 -0.25 -0.06 0.00 0.31 0.00 0.00 61.69 61.90 3kw1 s THR 87 Cb -0.14 -2.87 -0.04 0.00 0.01 0.00 0.00 72.50 69.46 3kw1 s THR 87 CO 0.07 0.45 0.03 -0.69 -0.69 0.00 0.00 174.62 173.79 3kw1 s VAL 88 N 0.66 4.52 -0.16 3.82 1.01 0.79 -1.19 120.40 129.85 3kw1 s VAL 88 Ca 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 61.98 61.80 3kw1 s VAL 88 Cb -0.14 -3.01 -0.03 0.00 0.00 0.00 0.00 36.38 33.20 3kw1 s VAL 88 CO 0.02 0.49 0.00 -0.89 0.00 0.00 0.00 175.10 174.72 3kw1 s THR 89 N 0.23 4.26 -0.10 3.92 2.01 0.11 -0.61 115.64 125.45 3kw1 s THR 89 Ca 0.02 -0.23 0.01 0.00 0.31 0.00 0.00 61.69 61.80 3kw1 s THR 89 Cb -0.13 -2.89 0.02 0.00 0.01 0.00 0.00 72.50 69.51 3kw1 s THR 89 CO 0.01 0.48 -0.11 0.00 -0.69 0.00 0.00 174.62 174.31 3kw1 s ALA 90 N 0.32 1.45 -0.12 7.40 0.00 -0.29 -1.44 121.76 129.09 3kw1 s ALA 90 Ca -0.01 -0.59 0.02 0.00 0.00 0.00 0.00 51.96 51.38 3kw1 s ALA 90 Cb -0.13 -0.82 0.01 0.00 0.00 0.00 0.00 23.12 22.18 3kw1 s ALA 90 CO 0.02 -0.20 -0.17 -2.00 0.00 0.00 0.00 175.76 173.40 3kw1 s GLU 91 N 1.26 2.47 -0.05 0.00 2.12 -0.25 -0.47 118.70 123.78 3kw1 s GLU 91 Ca -0.03 -0.66 -0.30 0.00 0.36 0.00 0.00 54.97 54.35 3kw1 s GLU 91 Cb -0.14 -2.05 -0.04 0.00 0.26 0.00 0.00 34.13 32.16 3kw1 s GLU 91 CO -0.04 -0.03 1.38 -1.17 -0.54 0.00 0.00 175.26 174.86 3kw1 s LEU 92 N 0.90 4.29 -0.15 2.70 2.96 -0.23 -0.90 118.68 128.25 3kw1 s LEU 92 Ca -0.08 2.01 -0.01 0.00 -0.22 0.00 0.00 54.13 55.83 3kw1 s LEU 92 Cb -0.15 -3.55 -0.24 0.00 0.50 0.00 0.00 46.19 42.75 3kw1 s LEU 92 CO -0.01 -0.74 0.25 0.54 -1.32 0.00 0.00 176.35 175.07 3kw1 n ARG 93 N 5.84 0.72 -3.55 1.98 1.74 0.41 0.19 116.66 123.98 3kw1 n ARG 93 Ca 0.14 0.23 -0.13 0.00 -0.77 0.00 0.00 57.85 57.32 3kw1 n ARG 93 Cb 0.44 -1.67 -0.05 0.00 -1.02 0.00 0.00 32.46 30.16 3kw1 n ARG 93 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 3kw1 s SER 94 N -6.74 -0.47 -0.26 0.55 1.04 -1.15 -4.81 113.70 101.86 3kw1 s SER 94 Ca -0.23 0.46 -0.00 0.00 0.48 0.00 0.00 55.95 56.66 3kw1 s SER 94 Cb 0.07 0.40 0.08 0.00 0.10 0.00 0.00 66.02 66.67 3kw1 s SER 94 CO 0.74 -0.47 0.03 -0.69 0.98 0.00 0.00 173.24 173.83 3kw1 s VAL 95 N -1.38 1.10 -0.49 5.02 1.01 -1.26 -2.18 120.40 122.22 3kw1 s VAL 95 Ca -0.04 -1.23 -0.05 0.00 0.00 0.00 0.00 61.98 60.67 3kw1 s VAL 95 Cb -0.00 -1.64 0.13 0.00 0.00 0.00 0.00 36.38 34.86 3kw1 s VAL 95 CO 0.03 -0.39 0.31 -1.61 0.00 0.00 0.00 175.10 173.45 3kw1 s GLU 96 N 1.55 2.30 7.36 2.72 8.01 -0.15 -4.98 118.70 135.51 3kw1 s GLU 96 Ca 0.03 -2.00 0.00 0.00 0.01 0.00 0.00 54.97 53.00 3kw1 s GLU 96 Cb -0.18 -3.73 0.00 0.00 -4.31 0.00 0.00 34.13 25.91 3kw1 s GLU 96 CO -0.14 -1.13 0.00 0.41 0.01 0.00 0.00 175.26 174.41 3kw1 n GLY 97 N 4.37 2.56 1.12 -1.39 0.00 -1.26 -1.63 105.19 108.97 3kw1 n GLY 97 Ca -0.01 -0.17 0.11 0.00 0.00 0.00 0.00 46.02 45.96 3kw1 n GLY 97 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kw1 n ARG 98 N 8.64 2.43 -4.00 1.61 1.74 -1.26 -4.93 116.66 120.90 3kw1 n ARG 98 Ca 0.00 -2.19 -0.35 0.00 -0.77 0.00 0.00 57.85 54.53 3kw1 n ARG 98 Cb 0.00 -1.50 -0.11 0.00 -1.02 0.00 0.00 32.46 29.82 3kw1 n ARG 98 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3kw1 s ARG 99 N -1.37 3.77 -0.05 5.56 1.81 -0.65 -0.49 118.95 127.54 3kw1 s ARG 99 Ca 0.40 -0.44 0.06 0.00 -1.72 0.00 0.00 55.73 54.04 3kw1 s ARG 99 Cb 0.22 -3.19 -0.01 0.00 -0.45 0.00 0.00 34.95 31.52 3kw1 s ARG 99 CO 0.30 0.08 -0.24 -0.51 -0.68 0.00 0.00 175.30 174.25 3kw1 s LEU 100 N 0.87 2.13 -0.03 2.53 1.02 0.41 -0.97 118.68 124.64 3kw1 s LEU 100 Ca 0.03 -0.47 0.07 0.00 0.02 0.00 0.00 54.13 53.78 3kw1 s LEU 100 Cb -0.14 -1.38 -0.02 0.00 0.02 0.00 0.00 46.19 44.67 3kw1 s LEU 100 CO 0.02 0.27 -0.25 -0.44 0.02 0.00 0.00 176.35 175.97 3kw1 s SER 101 N -0.33 3.08 0.06 2.29 0.01 -0.93 0.04 113.70 117.93 3kw1 s SER 101 Ca 0.02 -0.47 0.06 0.00 1.31 0.00 0.00 55.95 56.86 3kw1 s SER 101 Cb -0.12 -0.50 -0.03 0.00 0.21 0.00 0.00 66.02 65.58 3kw1 s SER 101 CO 0.02 0.30 -0.16 0.26 0.41 0.00 0.00 173.24 174.07 3kw1 s TRP 102 N -0.49 1.38 -0.07 2.43 0.52 0.36 -0.45 118.94 122.63 3kw1 s TRP 102 Ca 0.06 -0.40 -0.13 0.00 0.02 0.00 0.00 56.10 55.64 3kw1 s TRP 102 Cb -0.11 -0.79 -0.05 0.00 -1.15 0.00 0.00 33.47 31.37 3kw1 s TRP 102 CO 0.00 0.08 0.33 0.50 0.02 0.00 0.00 176.95 177.89 3kw1 s ARG 103 N -1.49 3.92 0.04 4.98 3.52 -0.08 -2.02 118.95 127.82 3kw1 s ARG 103 Ca 0.02 0.24 0.07 0.00 -0.13 0.00 0.00 55.73 55.92 3kw1 s ARG 103 Cb -0.09 -3.27 -0.02 0.00 -1.56 0.00 0.00 34.95 30.00 3kw1 s ARG 103 CO 0.02 0.58 -0.19 0.14 -0.81 0.00 0.00 175.30 175.04 3kw1 s VAL 104 N -0.63 1.53 -0.04 7.11 -7.23 -0.22 -1.09 120.40 119.84 3kw1 s VAL 104 Ca 0.21 -1.16 -0.10 0.00 -1.81 0.00 0.00 61.98 59.11 3kw1 s VAL 104 Cb -0.15 -1.34 0.02 0.00 0.56 0.00 0.00 36.38 35.46 3kw1 s VAL 104 CO 0.09 0.14 0.23 -0.55 -0.31 0.00 0.00 175.10 174.70 3kw1 s SER 105 N -1.20 -0.14 0.00 4.85 0.15 -0.52 -0.65 113.70 116.20 3kw1 s SER 105 Ca 0.06 0.14 0.00 0.00 0.70 0.00 0.00 55.95 56.85 3kw1 s SER 105 Cb -0.09 0.35 -0.00 0.00 -1.71 0.00 0.00 66.02 64.57 3kw1 s SER 105 CO 0.02 -0.28 -0.01 0.00 1.20 0.00 0.00 173.24 174.16 3kw1 s ALA 106 N -0.79 0.10 -0.05 5.45 0.00 0.06 0.06 121.76 126.58 3kw1 s ALA 106 Ca -0.09 -0.12 -0.05 0.00 0.00 0.00 0.00 51.96 51.70 3kw1 s ALA 106 Cb -0.05 -0.00 0.01 0.00 0.00 0.00 0.00 23.12 23.08 3kw1 s ALA 106 CO 0.02 0.00 0.14 -1.58 0.00 0.00 0.00 175.76 174.34 3kw1 s HIS 107 N -0.21 -0.14 -0.29 0.00 5.04 -0.33 -1.00 115.29 118.36 3kw1 s HIS 107 Ca -0.02 0.34 0.11 0.00 -1.54 0.00 0.00 55.06 53.95 3kw1 s HIS 107 Cb -0.02 0.04 0.79 0.00 0.04 0.00 0.00 32.58 33.44 3kw1 s HIS 107 CO -0.00 -0.10 1.80 -0.40 -2.34 0.00 0.00 174.74 173.70 3kw1 n ASP 108 N 2.84 5.27 0.00 9.88 5.68 -0.57 -0.03 116.55 139.62 3kw1 n ASP 108 Ca -0.13 -3.11 0.00 0.00 -0.50 0.00 0.00 54.79 51.05 3kw1 n ASP 108 Cb 0.59 -0.73 0.00 0.00 -1.14 0.00 0.00 41.12 39.84 3kw1 n ASP 108 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3kw1 n GLY 109 N 0.18 3.01 0.80 6.12 0.00 -1.25 -4.18 105.19 109.87 3kw1 n GLY 109 Ca 0.36 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.32 3kw1 n GLY 109 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3kw1 n VAL 110 N -2.00 0.31 -4.17 1.61 0.31 -1.26 -5.08 118.33 108.05 3kw1 n VAL 110 Ca 0.00 -0.08 -0.13 0.00 -0.01 0.00 0.00 64.34 64.12 3kw1 n VAL 110 Cb 0.00 -1.55 -0.11 0.00 -0.91 0.00 0.00 33.84 31.28 3kw1 n VAL 110 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 3kw1 s ASP 111 N -5.47 1.33 0.06 4.52 1.01 -1.26 -5.12 116.67 111.73 3kw1 s ASP 111 Ca -0.08 -0.85 -0.31 0.00 0.71 0.00 0.00 52.55 52.02 3kw1 s ASP 111 Cb 0.03 0.03 -0.06 0.00 1.01 0.00 0.00 42.92 43.94 3kw1 s ASP 111 CO 0.10 -0.32 1.22 -0.70 0.21 0.00 0.00 175.17 175.68 3kw1 s GLU 112 N -3.03 4.41 -0.01 8.23 2.56 -1.26 -1.52 118.70 128.09 3kw1 s GLU 112 Ca 0.06 1.80 0.13 0.00 0.00 0.00 0.00 54.97 56.96 3kw1 s GLU 112 Cb -0.01 -3.35 -0.18 0.00 2.00 0.00 0.00 34.13 32.59 3kw1 s GLU 112 CO -0.01 -0.29 0.35 0.44 -0.56 0.00 0.00 175.26 175.18 3kw1 n ILE 113 N 3.98 0.00 0.00 -3.70 -5.35 -0.17 -4.15 119.36 109.97 3kw1 n ILE 113 Ca 0.09 -0.27 0.00 0.00 -0.27 0.00 0.00 62.75 62.31 3kw1 n ILE 113 Cb 0.46 0.44 0.00 0.00 -1.74 0.00 0.00 39.64 38.80 3kw1 n ILE 113 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kw1 n GLY 114 N 1.64 1.26 3.54 3.28 0.00 -1.12 -0.22 105.19 113.57 3kw1 n GLY 114 Ca -0.01 -0.58 -0.07 0.00 0.00 0.00 0.00 46.02 45.36 3kw1 n GLY 114 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kw1 s SER 115 N 0.00 -0.32 0.00 1.61 1.04 -1.20 -0.76 113.70 114.07 3kw1 s SER 115 Ca 0.00 -0.04 0.00 0.00 0.48 0.00 0.00 55.95 56.39 3kw1 s SER 115 Cb 0.00 0.37 0.00 0.00 0.10 0.00 0.00 66.02 66.49 3kw1 s SER 115 CO 0.00 -0.60 0.00 0.61 0.98 0.00 0.00 173.24 174.23 3kw1 n GLY 116 N -0.25 -0.42 3.19 7.32 0.00 0.18 -1.59 105.19 113.62 3kw1 n GLY 116 Ca -0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 46.02 45.55 3kw1 n GLY 116 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3kw1 s THR 117 N -0.76 0.71 -0.14 2.61 -4.23 -0.04 -1.05 115.64 112.75 3kw1 s THR 117 Ca 0.00 -1.95 -0.12 0.00 -1.18 0.00 0.00 61.69 58.44 3kw1 s THR 117 Cb 0.00 -1.81 0.04 0.00 1.34 0.00 0.00 72.50 72.07 3kw1 s THR 117 CO 0.00 -0.76 0.36 -2.28 -0.54 0.00 0.00 174.62 171.40 3kw1 s HIS 118 N -3.62 -0.42 -0.07 3.99 5.04 -0.86 -0.82 115.29 118.53 3kw1 s HIS 118 Ca 0.15 0.99 0.05 0.00 -1.54 0.00 0.00 55.06 54.71 3kw1 s HIS 118 Cb 0.05 0.15 -0.01 0.00 0.04 0.00 0.00 32.58 32.81 3kw1 s HIS 118 CO -0.02 -0.21 -0.21 -1.21 -2.34 0.00 0.00 174.74 170.75 3kw1 s GLU 119 N 0.40 2.67 0.13 2.88 8.01 -0.48 -0.49 118.70 131.82 3kw1 s GLU 119 Ca -0.02 -0.83 0.09 0.00 0.01 0.00 0.00 54.97 54.22 3kw1 s GLU 119 Cb -0.04 -2.28 -0.04 0.00 -4.31 0.00 0.00 34.13 27.47 3kw1 s GLU 119 CO -0.02 0.40 -0.20 1.03 0.01 0.00 0.00 175.26 176.48 3kw1 s ARG 120 N -0.19 1.20 -0.13 1.61 0.52 0.11 -0.91 118.95 121.16 3kw1 s ARG 120 Ca -0.02 -1.27 0.02 0.00 -0.52 0.00 0.00 55.73 53.94 3kw1 s ARG 120 Cb -0.14 -1.41 0.01 0.00 0.52 0.00 0.00 34.95 33.94 3kw1 s ARG 120 CO 0.03 0.31 -0.20 0.00 0.02 0.00 0.00 175.30 175.47 3kw1 s ALA 121 N -1.48 2.09 0.14 2.13 0.00 -0.26 -0.45 121.76 123.93 3kw1 s ALA 121 Ca 0.10 -0.99 -0.30 0.00 0.00 0.00 0.00 51.96 50.77 3kw1 s ALA 121 Cb -0.08 -0.95 -0.07 0.00 0.00 0.00 0.00 23.12 22.01 3kw1 s ALA 121 CO 0.05 -0.05 1.26 0.08 0.00 0.00 0.00 175.76 177.10 3kw1 s VAL 122 N 0.88 3.57 0.13 0.00 1.01 0.36 -1.16 120.40 125.19 3kw1 s VAL 122 Ca -0.07 1.21 0.07 0.00 0.00 0.00 0.00 61.98 63.20 3kw1 s VAL 122 Cb -0.15 -3.78 -0.04 0.00 0.00 0.00 0.00 36.38 32.41 3kw1 s VAL 122 CO -0.02 0.14 -0.16 0.27 0.00 0.00 0.00 175.10 175.33 3kw1 s ILE 123 N 0.54 1.54 -0.44 2.22 -4.36 0.03 -4.94 121.20 115.80 3kw1 s ILE 123 Ca 0.58 -1.75 -0.21 0.00 -0.26 0.00 0.00 60.65 59.01 3kw1 s ILE 123 Cb -0.33 -1.62 0.02 0.00 1.25 0.00 0.00 42.46 41.78 3kw1 s ILE 123 CO 0.33 -0.33 0.67 -1.00 0.24 0.00 0.00 174.94 174.86 3kw1 s HIS 124 N -1.94 3.06 0.13 1.37 3.76 -1.26 -0.18 115.29 120.23 3kw1 s HIS 124 Ca 0.10 0.01 -0.19 0.00 -0.15 0.00 0.00 55.06 54.83 3kw1 s HIS 124 Cb -0.06 -3.40 -0.01 0.00 1.11 0.00 0.00 32.58 30.23 3kw1 s HIS 124 CO 0.04 -0.88 1.71 -0.07 -0.85 0.00 0.00 174.74 174.69 3kw1 h LEU 125 N 9.76 -0.16 -0.94 0.89 3.38 -1.47 -1.01 115.31 125.76 3kw1 h LEU 125 Ca -0.25 0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.70 3kw1 h LEU 125 Cb 1.09 0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 3kw1 h LEU 125 CO 0.90 -0.05 -0.08 -0.33 0.09 0.00 0.00 178.44 178.98 3kw1 h GLU 126 N 0.03 0.69 -0.20 1.13 5.08 -1.94 -0.08 114.58 119.30 3kw1 h GLU 126 Ca 0.11 -0.20 -0.03 0.00 -1.00 0.00 0.00 59.36 58.24 3kw1 h GLU 126 Cb 0.16 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 3kw1 h GLU 126 CO -0.22 0.76 0.01 -0.22 -1.00 0.00 0.00 179.01 178.35 3kw1 h LYS 127 N 0.64 0.35 -0.42 2.33 3.64 -1.88 -2.06 116.57 119.17 3kw1 h LYS 127 Ca 0.12 -0.10 -0.01 0.00 -1.27 0.00 0.00 60.65 59.38 3kw1 h LYS 127 Cb 0.51 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.28 3kw1 h LYS 127 CO 0.03 0.53 0.22 0.35 -2.27 0.00 0.00 179.45 178.31 3kw1 h PHE 128 N 0.12 0.59 -0.53 1.91 3.57 -0.95 -1.74 116.94 119.91 3kw1 h PHE 128 Ca 0.06 -0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.62 3kw1 h PHE 128 Cb 0.36 -0.19 -0.07 0.00 2.79 0.00 0.00 35.95 38.85 3kw1 h PHE 128 CO 0.03 0.46 0.15 -0.91 -2.23 0.00 0.00 178.31 175.81 3kw1 h ASN 129 N 0.54 0.10 -0.63 0.41 2.35 -0.95 0.25 115.58 117.65 3kw1 h ASN 129 Ca 0.15 0.08 0.06 0.00 -0.55 0.00 0.00 56.30 56.03 3kw1 h ASN 129 Cb 0.07 0.09 -0.05 0.00 0.05 0.00 0.00 38.32 38.48 3kw1 h ASN 129 CO -0.02 0.08 0.33 0.00 -1.65 0.00 0.00 177.43 176.17 3kw1 h ALA 130 N 1.38 0.83 -0.69 -0.83 0.00 -1.09 -0.96 119.26 117.90 3kw1 h ALA 130 Ca 0.26 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.17 3kw1 h ALA 130 Cb 0.33 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 3kw1 h ALA 130 CO -0.30 -0.00 0.32 0.87 0.00 0.00 0.00 179.25 180.14 3kw1 h LYS 131 N 0.62 0.99 -0.24 0.00 1.79 -0.39 -2.73 116.57 116.61 3kw1 h LYS 131 Ca 0.28 -0.14 -0.02 0.00 -2.18 0.00 0.00 60.65 58.59 3kw1 h LYS 131 Cb 0.19 -0.18 -0.01 0.00 -1.58 0.00 0.00 32.23 30.64 3kw1 h LYS 131 CO -0.18 0.78 0.06 0.28 -1.08 0.00 0.00 179.45 179.30 3kw1 h VAL 132 N 0.98 1.21 -0.72 0.50 2.07 -0.34 -2.58 116.25 117.37 3kw1 h VAL 132 Ca 0.24 -0.69 0.21 0.00 0.82 0.00 0.00 66.70 67.28 3kw1 h VAL 132 Cb 0.12 1.20 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 3kw1 h VAL 132 CO -0.03 0.22 0.63 0.03 0.02 0.00 0.00 177.57 178.44 3kw1 h ARG 133 N 0.22 0.00 -0.02 1.57 -0.00 -0.89 0.83 114.38 116.08 3kw1 h ARG 133 Ca 0.08 0.00 0.01 0.00 -0.50 0.00 0.00 59.98 59.56 3kw1 h ARG 133 Cb 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.25 3kw1 h ARG 133 CO 0.00 0.00 0.07 1.96 0.00 0.00 0.00 179.97 182.00 3kw1 h GLN 134 N 0.00 0.00 0.00 0.04 4.20 -1.28 -3.06 115.11 115.01 3kw1 h GLN 134 Ca 0.34 0.00 -0.35 0.00 0.06 0.00 0.00 58.65 58.70 3kw1 h GLN 134 Cb 1.60 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 29.32 3kw1 h GLN 134 CO -0.00 0.00 -2.32 1.63 -0.67 0.00 0.00 178.83 177.47 3kw1 n LYS 135 N -3.33 0.73 -1.59 1.46 5.02 0.26 -5.00 118.16 115.71 3kw1 n LYS 135 Ca -0.02 0.08 -0.53 0.00 -2.02 0.00 0.00 58.31 55.82 3kw1 n LYS 135 Cb 0.14 -1.47 -0.06 0.00 -0.02 0.00 0.00 35.03 33.62 3kw1 n LYS 135 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3kw1 n THR 136 N -3.01 0.01 1.89 -0.18 -1.04 -1.05 -5.16 114.28 105.74 3kw1 n THR 136 Ca -0.38 -0.00 0.16 0.00 -2.04 0.00 0.00 64.05 61.79 3kw1 n THR 136 Cb 1.00 -0.79 0.85 0.00 -1.82 0.00 0.00 70.33 69.58 3kw1 n THR 136 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62