#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 3.59 0.21 2.12 1.04 -1.26 -4.98 118.95 119.67 3kw1 s ARG 6 Ca 0.00 -0.52 -0.31 0.00 -1.04 0.00 0.00 55.73 53.86 3kw1 s ARG 6 Cb 0.00 -3.20 -0.15 0.00 -2.04 0.00 0.00 34.95 29.56 3kw1 s ARG 6 CO 0.00 -0.13 1.12 0.28 -0.04 0.00 0.00 175.30 176.53 3kw1 n VAL 7 N 4.71 1.24 -0.20 4.99 0.31 -1.26 -0.70 118.33 127.42 3kw1 n VAL 7 Ca -0.17 -0.31 0.00 0.00 -0.01 0.00 0.00 64.34 63.85 3kw1 n VAL 7 Cb 0.51 -0.91 0.00 0.00 -0.91 0.00 0.00 33.84 32.53 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 1.80 2.01 3.70 2.92 0.00 0.17 -5.00 105.19 110.79 3kw1 n GLY 8 Ca 0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.72 3kw1 n GLY 8 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3kw1 n GLU 9 N -2.00 2.66 -5.13 1.61 1.02 0.13 -4.69 120.64 114.24 3kw1 n GLU 9 Ca 0.00 0.96 -0.30 0.00 -0.02 0.00 0.00 57.16 57.80 3kw1 n GLU 9 Cb 0.00 -2.81 -0.17 0.00 -0.02 0.00 0.00 31.44 28.44 3kw1 n GLU 9 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 3kw1 s ARG 10 N 1.74 2.48 -0.04 3.49 0.52 -1.26 -0.42 118.95 125.47 3kw1 s ARG 10 Ca 0.79 -0.81 0.06 0.00 -0.52 0.00 0.00 55.73 55.25 3kw1 s ARG 10 Cb -0.53 -2.03 -0.01 0.00 0.52 0.00 0.00 34.95 32.89 3kw1 s ARG 10 CO 0.35 0.28 -0.22 0.12 0.02 0.00 0.00 175.30 175.85 3kw1 s PHE 11 N 0.06 2.06 -0.08 -0.53 5.36 0.73 -4.97 117.98 120.61 3kw1 s PHE 11 Ca -0.08 -0.51 0.01 0.00 -0.96 0.00 0.00 56.93 55.39 3kw1 s PHE 11 Cb -0.15 -1.35 -0.03 0.00 -0.34 0.00 0.00 43.02 41.16 3kw1 s PHE 11 CO 0.05 -0.12 -0.10 0.99 -1.46 0.00 0.00 175.22 174.58 3kw1 s THR 12 N -0.28 3.43 -0.08 0.12 2.01 -1.26 -0.42 115.64 119.15 3kw1 s THR 12 Ca 0.02 -0.57 0.01 0.00 0.31 0.00 0.00 61.69 61.45 3kw1 s THR 12 Cb -0.11 -2.39 0.02 0.00 0.01 0.00 0.00 72.50 70.03 3kw1 s THR 12 CO 0.01 0.58 -0.08 -2.28 -0.69 0.00 0.00 174.62 172.16 3kw1 s HIS 13 N -0.56 1.28 -0.02 4.92 2.46 -0.72 -5.00 115.29 117.65 3kw1 s HIS 13 Ca 0.08 -0.53 0.04 0.00 0.47 0.00 0.00 55.06 55.12 3kw1 s HIS 13 Cb -0.12 -1.05 -0.03 0.00 -0.13 0.00 0.00 32.58 31.26 3kw1 s HIS 13 CO 0.02 -0.37 -0.11 -0.51 -2.47 0.00 0.00 174.74 171.30 3kw1 s ASP 14 N 1.26 4.27 -0.18 9.88 1.01 -1.26 -0.95 116.67 130.69 3kw1 s ASP 14 Ca -0.04 -0.20 -0.06 0.00 0.71 0.00 0.00 52.55 52.96 3kw1 s ASP 14 Cb -0.14 -0.92 0.09 0.00 1.01 0.00 0.00 42.92 42.96 3kw1 s ASP 14 CO -0.03 0.31 0.36 0.12 0.21 0.00 0.00 175.17 176.14 3kw1 s PHE 15 N -0.87 -0.67 -0.07 4.23 5.36 -0.34 -4.99 117.98 120.63 3kw1 s PHE 15 Ca 0.14 1.25 -0.30 0.00 -0.96 0.00 0.00 56.93 57.07 3kw1 s PHE 15 Cb -0.11 0.15 -0.03 0.00 -0.34 0.00 0.00 43.02 42.70 3kw1 s PHE 15 CO 0.04 -0.47 1.17 0.08 -1.46 0.00 0.00 175.22 174.58 3kw1 s VAL 16 N 2.54 4.35 -0.16 3.12 1.01 -1.26 -1.06 120.40 128.93 3kw1 s VAL 16 Ca 0.01 1.66 -0.29 0.00 0.00 0.00 0.00 61.98 63.35 3kw1 s VAL 16 Cb -0.12 -4.07 -0.02 0.00 0.00 0.00 0.00 36.38 32.17 3kw1 s VAL 16 CO -0.12 -0.01 1.37 -0.69 0.00 0.00 0.00 175.10 175.65 3kw1 s VAL 17 N 2.29 4.09 0.55 2.92 1.01 -0.61 -4.91 120.40 125.74 3kw1 s VAL 17 Ca 0.54 1.31 -0.04 0.00 0.00 0.00 0.00 61.98 63.79 3kw1 s VAL 17 Cb -0.23 -3.89 0.01 0.00 0.00 0.00 0.00 36.38 32.26 3kw1 s VAL 17 CO 0.20 -0.17 0.83 -2.16 0.00 0.00 0.00 175.10 173.80 3kw1 s PRO 18 N 3.75 2.95 0.54 2.72 0.04 -1.26 -0.75 135.00 142.99 3kw1 s PRO 18 Ca 0.60 -0.18 0.27 0.00 0.04 0.00 0.00 61.00 61.72 3kw1 s PRO 18 Cb -0.24 -2.37 1.43 0.00 0.04 0.00 0.00 34.50 33.37 3kw1 s PRO 18 CO 0.19 -0.57 1.97 -1.00 0.04 0.00 0.00 177.00 177.63 3kw1 h PRO 19 N 0.01 0.00 -0.99 0.56 0.13 -1.95 -2.63 132.00 127.13 3kw1 h PRO 19 Ca -0.45 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.47 3kw1 h PRO 19 Cb 1.26 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.27 3kw1 h PRO 19 CO 0.59 0.00 0.26 -2.39 -0.23 0.00 0.00 178.00 176.23 3kw1 n HIS 20 N -4.27 1.27 -2.17 1.56 1.44 -1.26 -3.90 115.22 107.89 3kw1 n HIS 20 Ca 0.11 -1.01 -0.21 0.00 -2.01 0.00 0.00 57.72 54.60 3kw1 n HIS 20 Cb 0.66 -0.53 0.02 0.00 0.12 0.00 0.00 29.99 30.26 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 -0.16 3.31 -2.58 -1.40 4.76 -0.99 -4.79 118.16 116.31 3kw1 n LYS 21 Ca 0.24 -4.08 -0.22 0.00 -2.87 0.00 0.00 58.31 51.38 3kw1 n LYS 21 Cb 0.97 -2.17 0.05 0.00 -1.84 0.00 0.00 35.03 32.04 3kw1 n LYS 21 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 3kw1 s THR 22 N -4.53 2.54 0.27 -0.18 -4.23 -1.25 -2.35 115.64 105.91 3kw1 s THR 22 Ca 0.47 -0.61 0.01 0.00 -1.18 0.00 0.00 61.69 60.38 3kw1 s THR 22 Cb 0.40 -2.93 0.27 0.00 1.34 0.00 0.00 72.50 71.57 3kw1 s THR 22 CO 0.01 0.00 1.70 0.58 -0.54 0.00 0.00 174.62 176.38 3kw1 h VAL 23 N -0.10 0.52 0.00 2.29 2.07 -1.78 -2.18 116.25 117.07 3kw1 h VAL 23 Ca -0.41 -0.14 -0.04 0.00 0.82 0.00 0.00 66.70 66.93 3kw1 h VAL 23 Cb 1.29 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 3kw1 h VAL 23 CO 0.51 0.07 -0.21 0.03 0.02 0.00 0.00 177.57 177.99 3kw1 h ARG 24 N 0.40 0.00 0.00 1.57 3.08 -1.88 -2.68 114.38 114.87 3kw1 h ARG 24 Ca 0.50 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.55 3kw1 h ARG 24 Cb 0.90 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.95 3kw1 h ARG 24 CO -0.50 0.21 -0.42 0.45 -1.07 0.00 0.00 179.97 178.64 3kw1 h HIS 25 N 0.00 0.00 -0.24 3.04 3.86 -1.71 -2.99 115.15 117.12 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 0.45 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.92 3kw1 h HIS 25 CO 0.00 0.00 -0.29 1.25 0.86 0.00 0.00 177.93 179.75 3kw1 h LEU 26 N 0.00 0.67 -6.85 2.43 5.85 -1.20 -3.37 115.31 112.83 3kw1 h LEU 26 Ca 0.00 -0.49 -0.61 0.00 0.84 0.00 0.00 57.88 57.62 3kw1 h LEU 26 Cb 0.90 -0.19 -0.40 0.00 0.37 0.00 0.00 40.66 41.34 3kw1 h LEU 26 CO 0.00 1.03 -0.77 -0.31 -0.34 0.00 0.00 178.44 178.05 3kw1 s TYR 27 N -4.27 1.94 -0.85 1.25 2.02 -1.24 -4.94 117.35 111.27 3kw1 s TYR 27 Ca -0.13 -2.47 0.12 0.00 -0.37 0.00 0.00 57.07 54.23 3kw1 s TYR 27 Cb 0.08 -1.74 0.55 0.00 -0.40 0.00 0.00 41.96 40.44 3kw1 s TYR 27 CO 0.82 -0.76 1.39 -0.35 -1.57 0.00 0.00 175.55 175.07 3kw1 n PRO 28 N 3.24 0.04 0.00 -1.71 -0.05 -1.13 -2.34 135.00 133.05 3kw1 n PRO 28 Ca 0.14 0.38 0.12 0.00 -0.05 0.00 0.00 63.50 64.10 3kw1 n PRO 28 Cb 0.37 -1.60 0.66 0.00 -0.05 0.00 0.00 33.50 32.89 3kw1 n PRO 28 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 175.50 174.60 3kw1 n GLU 29 N -1.68 0.55 -3.63 0.54 0.00 -1.26 -4.78 120.64 110.38 3kw1 n GLU 29 Ca 0.02 0.03 -0.39 0.00 0.00 0.00 0.00 57.16 56.82 3kw1 n GLU 29 Cb 0.12 -1.50 -0.11 0.00 0.00 0.00 0.00 31.44 29.94 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 -2.29 5.65 0.36 -1.84 0.15 -0.99 -4.93 113.70 109.80 3kw1 s SER 30 Ca 0.30 -0.69 0.07 0.00 0.70 0.00 0.00 55.95 56.33 3kw1 s SER 30 Cb 0.16 -2.02 0.68 0.00 -1.71 0.00 0.00 66.02 63.14 3kw1 s SER 30 CO 0.32 -0.27 1.88 -0.65 1.20 0.00 0.00 173.24 175.73 3kw1 h PRO 31 N 8.39 0.37 0.00 5.44 0.11 -1.89 -3.07 132.00 141.36 3kw1 h PRO 31 Ca -0.30 -0.09 -0.03 0.00 0.11 0.00 0.00 66.00 65.70 3kw1 h PRO 31 Cb 1.13 -0.05 -0.00 0.00 0.11 0.00 0.00 31.00 32.19 3kw1 h PRO 31 CO 0.64 0.47 -0.14 0.93 -0.21 0.00 0.00 178.00 179.69 3kw1 h GLU 32 N 0.36 0.00 -0.01 1.05 3.07 -1.97 -2.55 114.58 114.53 3kw1 h GLU 32 Ca 0.07 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.93 3kw1 h GLU 32 Cb 0.38 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.29 3kw1 h GLU 32 CO 0.02 0.14 -0.38 1.19 -1.40 0.00 0.00 179.01 178.58 3kw1 n PHE 33 N -3.73 0.00 -0.35 4.33 3.72 -1.16 -4.60 117.46 115.67 3kw1 n PHE 33 Ca -0.02 0.00 0.14 0.00 -0.05 0.00 0.00 57.45 57.52 3kw1 n PHE 33 Cb 0.25 -0.05 0.34 0.00 -0.94 0.00 0.00 39.48 39.08 3kw1 n PHE 33 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3kw1 h ALA 34 N 3.83 1.72 -0.44 4.37 0.00 -1.45 -2.32 119.26 124.97 3kw1 h ALA 34 Ca 0.00 0.08 -0.18 0.00 0.00 0.00 0.00 54.91 54.80 3kw1 h ALA 34 Cb 0.66 -0.08 -0.11 0.00 0.00 0.00 0.00 17.79 18.26 3kw1 h ALA 34 CO 0.00 -0.09 0.06 0.39 0.00 0.00 0.00 179.25 179.60 3kw1 n GLU 35 N -4.75 2.26 -1.40 0.00 1.02 -1.26 -4.97 120.64 111.54 3kw1 n GLU 35 Ca 0.23 -3.08 -0.32 0.00 -0.02 0.00 0.00 57.16 53.98 3kw1 n GLU 35 Cb 0.59 -1.90 0.08 0.00 -0.02 0.00 0.00 31.44 30.20 3kw1 n GLU 35 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 3kw1 s PHE 36 N -3.14 2.52 0.73 -0.32 0.40 -0.87 -4.98 117.98 112.31 3kw1 s PHE 36 Ca 0.46 1.57 -0.16 0.00 -0.60 0.00 0.00 56.93 58.21 3kw1 s PHE 36 Cb 0.40 -3.12 0.02 0.00 0.51 0.00 0.00 43.02 40.84 3kw1 s PHE 36 CO 0.04 -1.85 1.07 -2.30 0.70 0.00 0.00 175.22 172.88 3kw1 n PRO 37 N -3.17 0.52 -1.60 0.24 -0.02 -1.26 -4.86 135.00 124.85 3kw1 n PRO 37 Ca 0.10 0.24 -0.40 0.00 -2.02 0.00 0.00 63.50 61.42 3kw1 n PRO 37 Cb 0.52 -2.32 -0.02 0.00 -0.02 0.00 0.00 33.50 31.66 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 -2.21 4.03 -4.44 -0.52 -0.58 -1.26 -4.52 120.64 111.12 3kw1 n GLU 38 Ca 0.14 -2.71 -0.23 0.00 -0.42 0.00 0.00 57.16 53.94 3kw1 n GLU 38 Cb 0.49 -2.75 -0.10 0.00 -0.57 0.00 0.00 31.44 28.51 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 0.90 2.18 -0.06 2.62 -7.23 -1.26 -4.29 120.40 113.26 3kw1 s VAL 39 Ca 0.63 -2.31 -0.33 0.00 -1.81 0.00 0.00 61.98 58.16 3kw1 s VAL 39 Cb 0.18 -2.29 -0.11 0.00 0.56 0.00 0.00 36.38 34.72 3kw1 s VAL 39 CO -0.07 -0.42 1.91 0.33 -0.31 0.00 0.00 175.10 176.54 3kw1 n PHE 40 N -0.58 2.38 -2.55 2.82 7.35 -0.01 -3.31 117.46 123.57 3kw1 n PHE 40 Ca -0.06 -0.10 -0.35 0.00 -0.76 0.00 0.00 57.45 56.18 3kw1 n PHE 40 Cb 0.61 -2.70 -0.04 0.00 0.35 0.00 0.00 39.48 37.70 3kw1 n PHE 40 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kw1 s ALA 41 N 4.19 2.92 0.22 3.13 0.00 -0.99 -4.77 121.76 126.46 3kw1 s ALA 41 Ca 0.92 0.63 -0.08 0.00 0.00 0.00 0.00 51.96 53.43 3kw1 s ALA 41 Cb -0.63 -3.26 0.29 0.00 0.00 0.00 0.00 23.12 19.53 3kw1 s ALA 41 CO 0.49 -0.28 1.81 1.15 0.00 0.00 0.00 175.76 178.93 3kw1 h THR 42 N 1.70 0.95 -0.29 0.00 2.02 -1.94 0.19 112.91 115.55 3kw1 h THR 42 Ca -0.49 -0.25 -0.06 0.00 0.77 0.00 0.00 66.41 66.38 3kw1 h THR 42 Cb 1.22 0.16 -0.02 0.00 -1.74 0.00 0.00 68.15 67.77 3kw1 h THR 42 CO 0.60 0.13 -0.07 1.23 0.37 0.00 0.00 175.52 177.78 3kw1 h GLY 43 N 0.73 0.50 1.56 2.16 0.00 -1.99 0.26 103.07 106.29 3kw1 h GLY 43 Ca 0.33 -0.32 -0.22 0.00 0.00 0.00 0.00 47.33 47.13 3kw1 h GLY 43 CO -0.21 0.29 -0.91 0.74 0.00 0.00 0.00 176.54 176.46 3kw1 h PHE 44 N 0.44 0.58 -0.62 5.60 0.04 -1.73 -1.85 116.94 119.40 3kw1 h PHE 44 Ca 0.09 -0.31 -0.01 0.00 2.80 0.00 0.00 57.97 60.54 3kw1 h PHE 44 Cb 0.40 -0.07 -0.03 0.00 2.20 0.00 0.00 35.95 38.45 3kw1 h PHE 44 CO 0.01 1.12 0.35 1.98 -0.60 0.00 0.00 178.31 181.18 3kw1 h MET 45 N 0.23 0.85 -0.17 1.51 4.05 -0.21 0.14 114.93 121.32 3kw1 h MET 45 Ca -0.07 -0.09 0.04 0.00 -0.28 0.00 0.00 59.70 59.30 3kw1 h MET 45 Cb 1.54 -0.17 -0.04 0.00 -0.80 0.00 0.00 31.60 32.13 3kw1 h MET 45 CO 0.16 0.63 -0.09 0.28 0.23 0.00 0.00 176.91 178.12 3kw1 h VAL 46 N 0.83 0.73 -0.87 -5.77 2.07 -0.48 -1.40 116.25 111.36 3kw1 h VAL 46 Ca 0.22 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.84 3kw1 h VAL 46 Cb 0.02 0.73 -0.07 0.00 -1.52 0.00 0.00 31.29 30.44 3kw1 h VAL 46 CO -0.04 0.00 0.51 1.23 0.02 0.00 0.00 177.57 179.29 3kw1 h GLY 47 N -0.07 1.36 1.55 2.17 0.00 -0.83 -0.20 103.07 107.05 3kw1 h GLY 47 Ca 0.10 -0.35 -0.15 0.00 0.00 0.00 0.00 47.33 46.93 3kw1 h GLY 47 CO -0.22 0.15 -0.54 -2.00 0.00 0.00 0.00 176.54 173.93 3kw1 h LEU 48 N 0.85 0.52 -0.57 3.11 5.85 -0.62 -0.22 115.31 124.24 3kw1 h LEU 48 Ca 0.42 -0.28 -0.13 0.00 0.84 0.00 0.00 57.88 58.73 3kw1 h LEU 48 Cb 0.37 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.24 3kw1 h LEU 48 CO -0.24 0.96 -0.26 0.24 -0.34 0.00 0.00 178.44 178.80 3kw1 h MET 49 N 0.36 0.87 -0.56 1.25 2.86 -0.62 -2.06 114.93 117.04 3kw1 h MET 49 Ca 0.01 -0.38 -0.03 0.00 -2.06 0.00 0.00 59.70 57.23 3kw1 h MET 49 Cb 1.07 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.68 3kw1 h MET 49 CO 0.10 1.03 0.23 0.93 1.06 0.00 0.00 176.91 180.26 3kw1 h GLU 50 N 0.75 0.83 -0.80 1.72 5.08 -0.89 -2.96 114.58 118.31 3kw1 h GLU 50 Ca 0.09 -0.15 0.05 0.00 -1.00 0.00 0.00 59.36 58.36 3kw1 h GLU 50 Cb 0.81 -0.14 -0.06 0.00 0.50 0.00 0.00 28.75 29.87 3kw1 h GLU 50 CO 0.07 0.71 0.49 2.35 -1.00 0.00 0.00 179.01 181.63 3kw1 h TRP 51 N 0.76 0.91 -0.37 4.33 7.01 -0.90 -1.04 115.95 126.66 3kw1 h TRP 51 Ca 0.19 0.03 0.05 0.00 2.11 0.00 0.00 58.89 61.26 3kw1 h TRP 51 Cb 0.19 -0.29 -0.05 0.00 -2.10 0.00 0.00 29.16 26.91 3kw1 h TRP 51 CO 0.01 0.48 0.10 0.00 -2.79 0.00 0.00 178.44 176.23 3kw1 h ALA 52 N 1.37 0.41 -0.46 2.65 0.00 -1.22 -1.30 119.26 120.73 3kw1 h ALA 52 Ca 0.34 0.06 -0.13 0.00 0.00 0.00 0.00 54.91 55.18 3kw1 h ALA 52 Cb 0.12 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3kw1 h ALA 52 CO -0.15 -0.30 -0.24 0.00 0.00 0.00 0.00 179.25 178.56 3kw1 h VAL 54 N 0.82 1.26 -0.16 0.00 2.07 -1.06 -1.14 116.25 118.03 3kw1 h VAL 54 Ca 0.10 -1.12 -0.01 0.00 0.82 0.00 0.00 66.70 66.50 3kw1 h VAL 54 Cb 0.81 0.93 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 3kw1 h VAL 54 CO 0.07 0.39 0.06 0.03 0.02 0.00 0.00 177.57 178.14 3kw1 h ARG 55 N 0.78 0.23 -0.93 1.57 3.08 -0.84 -2.22 114.38 116.06 3kw1 h ARG 55 Ca 0.14 -0.04 0.07 0.00 0.07 0.00 0.00 59.98 60.22 3kw1 h ARG 55 Cb 0.54 -0.04 -0.07 0.00 0.08 0.00 0.00 29.97 30.49 3kw1 h ARG 55 CO 0.03 0.32 0.58 0.00 -1.07 0.00 0.00 179.97 179.83 3kw1 h ALA 56 N 0.90 1.30 0.00 0.04 0.00 -1.15 -2.82 119.26 117.53 3kw1 h ALA 56 Ca 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kw1 h ALA 56 Cb 0.17 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.71 3kw1 h ALA 56 CO -0.00 0.32 -0.22 0.00 0.00 0.00 0.00 179.25 179.35 3kw1 h MET 57 N 1.04 0.00 -0.70 0.00 -0.00 -1.17 -3.38 114.93 110.73 3kw1 h MET 57 Ca 0.41 0.00 0.14 0.00 -0.00 0.00 0.00 59.70 60.25 3kw1 h MET 57 Cb 0.22 0.00 -0.10 0.00 -0.00 0.00 0.00 31.60 31.72 3kw1 h MET 57 CO -0.19 0.00 0.20 0.00 -0.00 0.00 0.00 176.91 176.93 3kw1 h ALA 58 N 2.41 0.91 0.00 -3.00 0.00 -1.13 -1.49 119.26 116.96 3kw1 h ALA 58 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3kw1 h ALA 58 Cb 0.80 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.75 3kw1 h ALA 58 CO 0.00 -0.28 0.00 -0.35 0.00 0.00 0.00 179.25 178.62 3kw1 n PRO 59 N -5.09 0.72 0.00 0.00 -0.05 -1.26 -2.67 135.00 126.64 3kw1 n PRO 59 Ca 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.57 3kw1 n PRO 59 Cb 0.40 -1.03 0.00 0.00 -0.05 0.00 0.00 33.50 32.82 3kw1 n PRO 59 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 175.50 176.11 3kw1 n TYR 60 N -0.53 0.00 -3.06 0.54 4.01 -0.56 -5.04 117.16 112.51 3kw1 n TYR 60 Ca 0.01 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.38 3kw1 n TYR 60 Cb 0.01 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 38.97 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 -0.98 4.38 0.50 7.72 1.43 -1.09 -5.01 118.68 125.63 3kw1 s LEU 61 Ca 0.00 1.48 -0.11 0.00 -1.03 0.00 0.00 54.13 54.47 3kw1 s LEU 61 Cb 0.00 -3.56 -0.06 0.00 0.03 0.00 0.00 46.19 42.60 3kw1 s LEU 61 CO 0.00 0.06 0.89 -1.61 0.23 0.00 0.00 176.35 175.92 3kw1 s GLU 62 N -1.84 3.73 0.30 1.70 0.41 -1.26 -4.96 118.70 116.79 3kw1 s GLU 62 Ca 0.42 0.61 -0.29 0.00 -0.41 0.00 0.00 54.97 55.30 3kw1 s GLU 62 Cb -0.18 -2.25 -0.13 0.00 -1.78 0.00 0.00 34.13 29.80 3kw1 s GLU 62 CO 0.22 -0.26 1.27 -2.30 -0.49 0.00 0.00 175.26 173.70 3kw1 n PRO 63 N -1.91 1.94 -0.95 0.39 -0.02 -1.26 -1.45 135.00 131.75 3kw1 n PRO 63 Ca 0.04 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 3kw1 n PRO 63 Cb 0.54 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 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 1.24 0.84 3.88 -1.23 0.00 -1.26 -5.04 105.19 103.62 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 -0.05 3.35 0.00 1.61 2.02 -0.53 -1.87 118.70 123.24 3kw1 s GLU 65 Ca 0.00 -0.35 0.00 0.00 0.02 0.00 0.00 54.97 54.64 3kw1 s GLU 65 Cb 0.00 -3.05 0.00 0.00 0.10 0.00 0.00 34.13 31.18 3kw1 s GLU 65 CO 0.00 0.67 0.00 0.41 0.02 0.00 0.00 175.26 176.36 3kw1 n GLY 66 N 1.04 5.41 3.55 -1.39 0.00 -0.85 -4.80 105.19 108.15 3kw1 n GLY 66 Ca -0.12 -1.31 -0.10 0.00 0.00 0.00 0.00 46.02 44.50 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 -0.33 0.03 1.61 1.04 -1.26 -1.14 113.70 114.64 3kw1 s SER 67 Ca 0.00 -0.38 0.01 0.00 0.48 0.00 0.00 55.95 56.05 3kw1 s SER 67 Cb 0.00 0.61 -0.02 0.00 0.10 0.00 0.00 66.02 66.70 3kw1 s SER 67 CO 0.00 -1.08 -0.04 -0.76 0.98 0.00 0.00 173.24 172.34 3kw1 s LEU 68 N -2.85 2.23 0.13 2.42 1.43 -0.50 -4.93 118.68 116.62 3kw1 s LEU 68 Ca 0.07 -0.49 -0.30 0.00 -1.03 0.00 0.00 54.13 52.38 3kw1 s LEU 68 Cb -0.02 0.02 -0.07 0.00 0.03 0.00 0.00 46.19 46.16 3kw1 s LEU 68 CO -0.04 -0.26 1.09 -0.83 0.23 0.00 0.00 176.35 176.54 3kw1 s GLY 69 N -1.44 2.79 0.00 -3.19 0.00 -1.26 -0.41 107.32 103.81 3kw1 s GLY 69 Ca -0.14 0.77 0.02 0.00 0.00 0.00 0.00 44.72 45.37 3kw1 s GLY 69 CO -0.01 1.71 0.15 -1.30 0.00 0.00 0.00 173.10 173.65 3kw1 n THR 70 N 2.85 0.00 -3.62 0.90 -2.24 0.32 -4.90 114.28 107.60 3kw1 n THR 70 Ca 0.04 -0.46 -0.08 0.00 -2.27 0.00 0.00 64.05 61.28 3kw1 n THR 70 Cb 0.47 1.01 -0.06 0.00 -2.10 0.00 0.00 70.33 69.65 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 -1.04 -2.01 -0.03 6.98 0.00 -1.15 -4.94 121.76 119.58 3kw1 s ALA 71 Ca 0.01 1.73 -0.00 0.00 0.00 0.00 0.00 51.96 53.70 3kw1 s ALA 71 Cb 0.01 -1.20 0.03 0.00 0.00 0.00 0.00 23.12 21.96 3kw1 s ALA 71 CO 0.07 -0.25 0.02 -1.50 0.00 0.00 0.00 175.76 174.10 3kw1 s ILE 72 N -0.49 0.08 -0.27 0.00 1.10 -1.26 -1.30 121.20 119.05 3kw1 s ILE 72 Ca 0.02 0.17 -0.04 0.00 -0.51 0.00 0.00 60.65 60.30 3kw1 s ILE 72 Cb -0.03 -0.21 0.09 0.00 0.15 0.00 0.00 42.46 42.47 3kw1 s ILE 72 CO -0.05 0.14 0.12 0.00 -2.11 0.00 0.00 174.94 173.04 3kw1 s VAL 74 N 2.05 0.14 0.46 0.00 -7.23 -1.26 -0.96 120.40 113.60 3kw1 s VAL 74 Ca 0.07 -1.14 0.00 0.00 -1.81 0.00 0.00 61.98 59.10 3kw1 s VAL 74 Cb -0.16 -0.82 -0.00 0.00 0.56 0.00 0.00 36.38 35.96 3kw1 s VAL 74 CO -0.30 -0.63 0.69 0.42 -0.31 0.00 0.00 175.10 174.97 3kw1 s THR 75 N -2.48 3.88 -0.30 5.32 -4.23 -0.41 -4.95 115.64 112.48 3kw1 s THR 75 Ca -0.06 -0.48 -0.03 0.00 -1.18 0.00 0.00 61.69 59.93 3kw1 s THR 75 Cb -0.02 -3.44 0.11 0.00 1.34 0.00 0.00 72.50 70.49 3kw1 s THR 75 CO -0.04 -0.32 0.15 -2.28 -0.54 0.00 0.00 174.62 171.59 3kw1 s HIS 76 N -2.59 0.29 -0.53 3.99 2.46 -1.26 -3.28 115.29 114.37 3kw1 s HIS 76 Ca 0.49 -0.90 0.13 0.00 0.47 0.00 0.00 55.06 55.25 3kw1 s HIS 76 Cb -0.10 -0.86 -0.15 0.00 -0.13 0.00 0.00 32.58 31.34 3kw1 s HIS 76 CO 0.38 -0.84 0.51 0.25 -2.47 0.00 0.00 174.74 172.58 3kw1 n THR 77 N 5.14 0.00 -3.70 0.89 -2.24 0.18 -4.96 114.28 109.59 3kw1 n THR 77 Ca -0.04 -0.21 -0.12 0.00 -2.27 0.00 0.00 64.05 61.41 3kw1 n THR 77 Cb 0.42 0.90 -0.06 0.00 -2.10 0.00 0.00 70.33 69.48 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 -2.30 -0.86 0.14 6.98 0.00 -1.22 -4.98 121.76 119.51 3kw1 s ALA 78 Ca 0.04 0.13 -0.05 0.00 0.00 0.00 0.00 51.96 52.07 3kw1 s ALA 78 Cb 0.10 0.39 -0.06 0.00 0.00 0.00 0.00 23.12 23.55 3kw1 s ALA 78 CO 0.53 -0.47 0.38 0.00 0.00 0.00 0.00 175.76 176.20 3kw1 s ALA 79 N -2.74 3.79 -0.19 0.00 0.00 -1.26 -4.75 121.76 116.61 3kw1 s ALA 79 Ca -0.04 -0.56 -0.01 0.00 0.00 0.00 0.00 51.96 51.36 3kw1 s ALA 79 Cb -0.00 -2.13 0.05 0.00 0.00 0.00 0.00 23.12 21.04 3kw1 s ALA 79 CO -0.04 0.67 -0.01 0.99 0.00 0.00 0.00 175.76 177.36 3kw1 s THR 80 N -1.65 0.96 0.69 0.00 2.01 -1.26 -5.01 115.64 111.38 3kw1 s THR 80 Ca 0.41 -0.74 -0.11 0.00 0.31 0.00 0.00 61.69 61.56 3kw1 s THR 80 Cb -0.12 -1.30 0.00 0.00 0.01 0.00 0.00 72.50 71.09 3kw1 s THR 80 CO 0.24 -0.07 1.06 -2.16 -0.69 0.00 0.00 174.62 173.00 3kw1 s PRO 81 N 1.67 2.97 0.54 4.92 0.04 -1.26 -0.83 135.00 143.04 3kw1 s PRO 81 Ca -0.02 0.96 -0.22 0.00 0.04 0.00 0.00 61.00 61.76 3kw1 s PRO 81 Cb -0.17 -1.99 -0.06 0.00 0.04 0.00 0.00 34.50 32.32 3kw1 s PRO 81 CO -0.07 -1.07 1.26 -2.30 0.04 0.00 0.00 177.00 174.86 3kw1 n PRO 82 N -3.08 1.56 0.00 0.56 -0.02 -1.26 -3.62 135.00 129.14 3kw1 n PRO 82 Ca 0.07 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 62.13 3kw1 n PRO 82 Cb 0.53 -2.45 0.00 0.00 -0.02 0.00 0.00 33.50 31.56 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 0.88 1.00 3.81 -1.23 0.00 0.08 -4.99 105.19 104.74 3kw1 n GLY 83 Ca 0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.79 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 3.93 -0.27 0.99 1.43 -1.24 -4.70 118.68 118.83 3kw1 s LEU 84 Ca 0.00 1.80 -0.23 0.00 -1.03 0.00 0.00 54.13 54.67 3kw1 s LEU 84 Cb 0.00 -4.51 -0.01 0.00 0.03 0.00 0.00 46.19 41.70 3kw1 s LEU 84 CO 0.00 -0.51 0.77 -0.89 0.23 0.00 0.00 176.35 175.95 3kw1 s THR 85 N -2.06 4.86 -0.18 5.49 2.01 -1.25 -1.57 115.64 122.93 3kw1 s THR 85 Ca 0.63 1.33 -0.19 0.00 0.31 0.00 0.00 61.69 63.78 3kw1 s THR 85 Cb -0.13 -4.08 -0.03 0.00 0.01 0.00 0.00 72.50 68.27 3kw1 s THR 85 CO 0.17 -0.11 0.52 -0.69 -0.69 0.00 0.00 174.62 173.81 3kw1 s VAL 86 N 2.80 5.12 -0.23 3.82 1.01 -0.23 -3.55 120.40 129.14 3kw1 s VAL 86 Ca 0.32 0.97 -0.06 0.00 0.00 0.00 0.00 61.98 63.21 3kw1 s VAL 86 Cb -0.15 -3.84 -0.02 0.00 0.00 0.00 0.00 36.38 32.36 3kw1 s VAL 86 CO 0.09 0.21 0.03 -0.89 0.00 0.00 0.00 175.10 174.54 3kw1 s THR 87 N 1.41 4.05 -0.14 3.92 2.01 0.06 -1.20 115.64 125.75 3kw1 s THR 87 Ca 0.25 -0.27 -0.14 0.00 0.31 0.00 0.00 61.69 61.85 3kw1 s THR 87 Cb -0.15 -2.87 -0.05 0.00 0.01 0.00 0.00 72.50 69.44 3kw1 s THR 87 CO 0.10 0.38 0.30 -0.69 -0.69 0.00 0.00 174.62 174.02 3kw1 s VAL 88 N 1.41 5.29 -0.22 3.82 1.01 -0.13 -1.86 120.40 129.72 3kw1 s VAL 88 Ca 0.05 0.56 -0.07 0.00 0.00 0.00 0.00 61.98 62.53 3kw1 s VAL 88 Cb -0.15 -3.63 -0.03 0.00 0.00 0.00 0.00 36.38 32.57 3kw1 s VAL 88 CO 0.02 0.42 0.05 -0.89 0.00 0.00 0.00 175.10 174.69 3kw1 s THR 89 N 0.25 4.28 -0.25 3.92 2.01 0.31 -1.75 115.64 124.40 3kw1 s THR 89 Ca 0.17 -0.19 -0.05 0.00 0.31 0.00 0.00 61.69 61.93 3kw1 s THR 89 Cb -0.13 -2.97 0.00 0.00 0.01 0.00 0.00 72.50 69.41 3kw1 s THR 89 CO 0.05 0.39 0.00 0.00 -0.69 0.00 0.00 174.62 174.37 3kw1 s ALA 90 N 1.18 2.90 -0.18 7.40 0.00 0.44 -1.90 121.76 131.61 3kw1 s ALA 90 Ca 0.04 -1.31 0.00 0.00 0.00 0.00 0.00 51.96 50.69 3kw1 s ALA 90 Cb -0.14 -1.87 0.01 0.00 0.00 0.00 0.00 23.12 21.11 3kw1 s ALA 90 CO 0.03 -0.67 -0.17 -2.00 0.00 0.00 0.00 175.76 172.95 3kw1 s GLU 91 N 1.47 3.08 0.03 0.00 2.12 -0.02 -0.19 118.70 125.19 3kw1 s GLU 91 Ca 0.04 -0.79 -0.30 0.00 0.36 0.00 0.00 54.97 54.28 3kw1 s GLU 91 Cb -0.16 -2.65 -0.07 0.00 0.26 0.00 0.00 34.13 31.52 3kw1 s GLU 91 CO -0.01 -0.18 1.48 -1.17 -0.54 0.00 0.00 175.26 174.84 3kw1 s LEU 92 N 1.26 4.34 -0.20 2.70 2.96 0.44 -0.72 118.68 129.46 3kw1 s LEU 92 Ca 0.04 2.25 0.11 0.00 -0.22 0.00 0.00 54.13 56.31 3kw1 s LEU 92 Cb -0.14 -3.56 -0.20 0.00 0.50 0.00 0.00 46.19 42.79 3kw1 s LEU 92 CO -0.09 -0.76 -0.03 0.54 -1.32 0.00 0.00 176.35 174.68 3kw1 n ARG 93 N 5.28 0.86 -3.59 1.98 5.12 0.27 0.41 116.66 127.00 3kw1 n ARG 93 Ca 0.14 0.04 -0.16 0.00 -1.93 0.00 0.00 57.85 55.94 3kw1 n ARG 93 Cb 0.42 -1.47 -0.06 0.00 -1.16 0.00 0.00 32.46 30.19 3kw1 n ARG 93 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 3kw1 s SER 94 N -5.60 -0.49 -0.09 0.55 1.04 -0.86 -4.80 113.70 103.45 3kw1 s SER 94 Ca -0.17 0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.67 3kw1 s SER 94 Cb 0.06 0.48 0.02 0.00 0.10 0.00 0.00 66.02 66.68 3kw1 s SER 94 CO 0.68 -0.62 -0.08 -0.69 0.98 0.00 0.00 173.24 173.52 3kw1 s VAL 95 N -1.67 0.92 -0.37 5.02 1.01 -1.26 -0.72 120.40 123.32 3kw1 s VAL 95 Ca -0.09 -0.28 0.01 0.00 0.00 0.00 0.00 61.98 61.62 3kw1 s VAL 95 Cb -0.01 -0.92 0.12 0.00 0.00 0.00 0.00 36.38 35.56 3kw1 s VAL 95 CO 0.05 0.33 0.17 -1.61 0.00 0.00 0.00 175.10 174.04 3kw1 s GLU 96 N 1.33 0.98 6.81 2.72 2.02 0.12 -4.99 118.70 127.69 3kw1 s GLU 96 Ca -0.03 -1.55 0.00 0.00 0.02 0.00 0.00 54.97 53.42 3kw1 s GLU 96 Cb -0.14 -2.12 0.00 0.00 0.10 0.00 0.00 34.13 31.97 3kw1 s GLU 96 CO -0.03 -1.08 0.00 0.41 0.02 0.00 0.00 175.26 174.57 3kw1 n GLY 97 N 4.16 2.39 0.19 -1.39 0.00 -1.26 -2.25 105.19 107.04 3kw1 n GLY 97 Ca 0.04 0.14 0.14 0.00 0.00 0.00 0.00 46.02 46.34 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 5.46 0.88 -3.97 1.61 5.12 -1.26 -4.86 116.66 119.64 3kw1 n ARG 98 Ca 0.00 -0.37 -0.35 0.00 -1.93 0.00 0.00 57.85 55.19 3kw1 n ARG 98 Cb 0.00 -1.49 -0.13 0.00 -1.16 0.00 0.00 32.46 29.68 3kw1 n ARG 98 CO 0.00 0.00 0.00 -0.98 -1.93 0.00 0.00 177.63 174.72 3kw1 s ARG 99 N -2.38 3.52 -0.07 5.56 1.04 -0.95 -1.02 118.95 124.65 3kw1 s ARG 99 Ca 0.30 -0.56 0.04 0.00 -1.04 0.00 0.00 55.73 54.47 3kw1 s ARG 99 Cb 0.20 -3.08 -0.02 0.00 -2.04 0.00 0.00 34.95 30.01 3kw1 s ARG 99 CO 0.46 -0.11 -0.19 -0.51 -0.04 0.00 0.00 175.30 174.92 3kw1 s LEU 100 N 1.29 2.45 -0.13 -1.89 1.02 -0.56 -0.70 118.68 120.16 3kw1 s LEU 100 Ca 0.04 -0.36 0.02 0.00 0.02 0.00 0.00 54.13 53.86 3kw1 s LEU 100 Cb -0.15 -1.49 0.01 0.00 0.02 0.00 0.00 46.19 44.59 3kw1 s LEU 100 CO 0.00 0.27 -0.21 -0.55 0.02 0.00 0.00 176.35 175.88 3kw1 s SER 101 N -0.27 2.96 -0.05 2.29 0.15 0.10 -1.54 113.70 117.33 3kw1 s SER 101 Ca 0.01 -0.56 0.04 0.00 0.70 0.00 0.00 55.95 56.14 3kw1 s SER 101 Cb -0.13 -1.36 -0.02 0.00 -1.71 0.00 0.00 66.02 62.80 3kw1 s SER 101 CO 0.03 0.07 -0.18 0.26 1.20 0.00 0.00 173.24 174.62 3kw1 s TRP 102 N 0.83 2.60 -0.22 3.44 0.52 0.13 0.94 118.94 127.19 3kw1 s TRP 102 Ca -0.08 -0.35 -0.25 0.00 0.02 0.00 0.00 56.10 55.44 3kw1 s TRP 102 Cb -0.15 -1.63 -0.01 0.00 -1.15 0.00 0.00 33.47 30.53 3kw1 s TRP 102 CO -0.01 0.04 0.85 0.50 0.02 0.00 0.00 176.95 178.34 3kw1 s ARG 103 N -0.49 4.23 0.02 4.98 3.52 0.10 -1.10 118.95 130.21 3kw1 s ARG 103 Ca 0.06 1.00 0.06 0.00 -0.13 0.00 0.00 55.73 56.73 3kw1 s ARG 103 Cb -0.12 -3.62 -0.03 0.00 -1.56 0.00 0.00 34.95 29.62 3kw1 s ARG 103 CO 0.01 -0.47 -0.16 0.14 -0.81 0.00 0.00 175.30 174.02 3kw1 s VAL 104 N 2.65 2.97 0.05 7.11 -7.23 -0.24 -0.84 120.40 124.87 3kw1 s VAL 104 Ca 0.37 -1.06 -0.12 0.00 -1.81 0.00 0.00 61.98 59.36 3kw1 s VAL 104 Cb -0.16 -2.25 0.01 0.00 0.56 0.00 0.00 36.38 34.55 3kw1 s VAL 104 CO 0.09 0.38 0.25 -0.94 -0.31 0.00 0.00 175.10 174.57 3kw1 s SER 105 N -1.35 -0.04 0.02 4.85 1.04 -0.80 -0.54 113.70 116.88 3kw1 s SER 105 Ca 0.15 -0.30 -0.01 0.00 0.48 0.00 0.00 55.95 56.27 3kw1 s SER 105 Cb -0.11 0.33 -0.02 0.00 0.10 0.00 0.00 66.02 66.33 3kw1 s SER 105 CO 0.05 -0.61 -0.01 0.00 0.98 0.00 0.00 173.24 173.65 3kw1 s ALA 106 N -2.70 0.07 0.01 5.32 0.00 0.31 -0.53 121.76 124.25 3kw1 s ALA 106 Ca -0.04 -0.51 -0.02 0.00 0.00 0.00 0.00 51.96 51.39 3kw1 s ALA 106 Cb -0.00 0.14 -0.01 0.00 0.00 0.00 0.00 23.12 23.24 3kw1 s ALA 106 CO -0.04 -0.15 0.03 -3.38 0.00 0.00 0.00 175.76 172.21 3kw1 s HIS 107 N -1.36 0.17 -0.25 0.00 -3.43 -0.78 -0.98 115.29 108.67 3kw1 s HIS 107 Ca -0.15 -0.36 0.14 0.00 -0.80 0.00 0.00 55.06 53.89 3kw1 s HIS 107 Cb -0.09 -0.13 0.74 0.00 -1.43 0.00 0.00 32.58 31.66 3kw1 s HIS 107 CO -0.01 -0.21 1.69 -0.40 -2.00 0.00 0.00 174.74 173.81 3kw1 n ASP 108 N 1.67 5.07 0.00 7.38 5.68 0.08 -0.76 116.55 135.67 3kw1 n ASP 108 Ca -0.23 -3.04 0.00 0.00 -0.50 0.00 0.00 54.79 51.02 3kw1 n ASP 108 Cb 0.56 -0.67 0.00 0.00 -1.14 0.00 0.00 41.12 39.87 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 0.16 3.01 0.63 6.12 0.00 -1.23 -3.96 105.19 109.90 3kw1 n GLY 109 Ca 0.29 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.19 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 -1.18 0.66 -4.34 1.61 0.31 -1.26 -5.05 118.33 109.07 3kw1 n VAL 110 Ca 0.00 -0.17 -0.20 0.00 -0.01 0.00 0.00 64.34 63.96 3kw1 n VAL 110 Cb 0.00 -1.66 -0.13 0.00 -0.91 0.00 0.00 33.84 31.14 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 -6.08 1.71 0.11 4.52 1.01 -1.26 -5.11 116.67 111.58 3kw1 s ASP 111 Ca -0.17 -0.48 -0.33 0.00 0.71 0.00 0.00 52.55 52.28 3kw1 s ASP 111 Cb 0.06 -0.10 -0.12 0.00 1.01 0.00 0.00 42.92 43.77 3kw1 s ASP 111 CO 0.21 0.03 1.75 -0.62 0.21 0.00 0.00 175.17 176.75 3kw1 n GLU 112 N 1.81 2.49 -0.00 8.23 -0.58 -1.26 -0.74 120.64 130.59 3kw1 n GLU 112 Ca -0.18 0.90 0.07 0.00 -0.42 0.00 0.00 57.16 57.53 3kw1 n GLU 112 Cb 0.55 -2.74 -0.10 0.00 -0.57 0.00 0.00 31.44 28.58 3kw1 n GLU 112 CO 0.00 0.00 0.00 0.44 -0.48 0.00 0.00 177.13 177.09 3kw1 n ILE 113 N 4.28 0.00 0.00 -3.67 -5.35 -0.15 -4.11 119.36 110.35 3kw1 n ILE 113 Ca 0.18 -0.27 0.00 0.00 -0.27 0.00 0.00 62.75 62.39 3kw1 n ILE 113 Cb 0.33 0.48 0.00 0.00 -1.74 0.00 0.00 39.64 38.71 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 1.57 1.21 3.61 3.28 0.00 -1.15 0.52 105.19 114.23 3kw1 n GLY 114 Ca -0.01 -0.55 -0.14 0.00 0.00 0.00 0.00 46.02 45.32 3kw1 n GLY 114 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kw1 s SER 115 N 0.00 -0.67 0.00 1.61 0.15 -1.20 -0.53 113.70 113.05 3kw1 s SER 115 Ca 0.00 1.20 0.00 0.00 0.70 0.00 0.00 55.95 57.85 3kw1 s SER 115 Cb 0.00 1.18 0.00 0.00 -1.71 0.00 0.00 66.02 65.49 3kw1 s SER 115 CO 0.00 -0.29 0.00 0.61 1.20 0.00 0.00 173.24 174.76 3kw1 n GLY 116 N 2.26 -0.44 3.23 9.45 0.00 0.30 -1.28 105.19 118.71 3kw1 n GLY 116 Ca -0.14 -0.60 -0.22 0.00 0.00 0.00 0.00 46.02 45.06 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 -4.00 1.47 -0.06 2.61 -4.23 -0.13 -1.08 115.64 110.21 3kw1 s THR 117 Ca 0.00 -1.38 0.01 0.00 -1.18 0.00 0.00 61.69 59.14 3kw1 s THR 117 Cb 0.00 -1.34 0.02 0.00 1.34 0.00 0.00 72.50 72.52 3kw1 s THR 117 CO 0.00 -0.08 -0.07 -2.28 -0.54 0.00 0.00 174.62 171.65 3kw1 s HIS 118 N -1.13 1.04 0.03 3.99 5.04 -0.26 -0.95 115.29 123.05 3kw1 s HIS 118 Ca 0.03 -0.36 0.05 0.00 -1.54 0.00 0.00 55.06 53.25 3kw1 s HIS 118 Cb -0.10 -0.85 -0.03 0.00 0.04 0.00 0.00 32.58 31.64 3kw1 s HIS 118 CO 0.03 -0.25 -0.10 -1.21 -2.34 0.00 0.00 174.74 170.87 3kw1 s GLU 119 N 0.95 2.37 0.06 2.88 2.02 -0.42 -0.69 118.70 125.86 3kw1 s GLU 119 Ca -0.10 -0.83 0.02 0.00 0.02 0.00 0.00 54.97 54.07 3kw1 s GLU 119 Cb -0.15 -2.39 -0.03 0.00 0.10 0.00 0.00 34.13 31.66 3kw1 s GLU 119 CO 0.00 0.57 -0.07 1.03 0.02 0.00 0.00 175.26 176.82 3kw1 s ARG 120 N -1.56 0.60 -0.08 1.61 0.52 -0.59 -0.52 118.95 118.94 3kw1 s ARG 120 Ca 0.17 -0.94 0.04 0.00 -0.52 0.00 0.00 55.73 54.49 3kw1 s ARG 120 Cb -0.11 -0.21 0.00 0.00 0.52 0.00 0.00 34.95 35.15 3kw1 s ARG 120 CO 0.08 0.01 -0.21 0.00 0.02 0.00 0.00 175.30 175.20 3kw1 s ALA 121 N -2.16 1.92 0.13 2.13 0.00 0.45 -1.50 121.76 122.73 3kw1 s ALA 121 Ca -0.03 -0.84 -0.31 0.00 0.00 0.00 0.00 51.96 50.78 3kw1 s ALA 121 Cb -0.05 -0.71 -0.07 0.00 0.00 0.00 0.00 23.12 22.29 3kw1 s ALA 121 CO -0.02 0.27 1.28 0.08 0.00 0.00 0.00 175.76 177.38 3kw1 s VAL 122 N 0.29 3.53 0.13 0.00 1.01 -0.18 -1.41 120.40 123.77 3kw1 s VAL 122 Ca -0.14 1.17 0.09 0.00 0.00 0.00 0.00 61.98 63.09 3kw1 s VAL 122 Cb -0.16 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.43 3kw1 s VAL 122 CO 0.06 0.13 -0.21 0.27 0.00 0.00 0.00 175.10 175.35 3kw1 s ILE 123 N 0.65 1.85 -0.50 2.22 -4.36 -0.30 -4.94 121.20 115.82 3kw1 s ILE 123 Ca 0.59 -1.73 -0.24 0.00 -0.26 0.00 0.00 60.65 59.01 3kw1 s ILE 123 Cb -0.34 -1.74 0.03 0.00 1.25 0.00 0.00 42.46 41.66 3kw1 s ILE 123 CO 0.33 -0.14 0.88 -2.28 0.24 0.00 0.00 174.94 173.97 3kw1 s HIS 124 N -1.51 2.89 0.50 1.37 2.46 -1.26 -2.00 115.29 117.74 3kw1 s HIS 124 Ca 0.11 0.12 0.17 0.00 0.47 0.00 0.00 55.06 55.93 3kw1 s HIS 124 Cb -0.08 -3.91 1.22 0.00 -0.13 0.00 0.00 32.58 29.68 3kw1 s HIS 124 CO 0.06 -1.17 2.09 -0.07 -2.47 0.00 0.00 174.74 173.17 3kw1 h LEU 125 N 10.57 0.10 0.08 8.88 3.38 -1.72 0.29 115.31 136.89 3kw1 h LEU 125 Ca -0.25 -0.00 -0.18 0.00 0.09 0.00 0.00 57.88 57.53 3kw1 h LEU 125 Cb 1.08 -0.02 0.02 0.00 0.09 0.00 0.00 40.66 41.82 3kw1 h LEU 125 CO 1.03 0.07 -0.76 -0.33 0.09 0.00 0.00 178.44 178.54 3kw1 h GLU 126 N 0.11 0.38 -0.24 1.13 3.07 -1.93 -1.99 114.58 115.10 3kw1 h GLU 126 Ca 0.11 -0.51 -0.12 0.00 -0.50 0.00 0.00 59.36 58.34 3kw1 h GLU 126 Cb 0.28 0.17 -0.00 0.00 -0.84 0.00 0.00 28.75 28.36 3kw1 h GLU 126 CO -0.01 1.19 -0.31 0.87 -1.40 0.00 0.00 179.01 179.35 3kw1 h LYS 127 N -0.20 0.63 0.14 2.33 1.79 -1.81 -0.65 116.57 118.80 3kw1 h LYS 127 Ca -0.12 -0.36 -0.01 0.00 -2.18 0.00 0.00 60.65 57.99 3kw1 h LYS 127 Cb 1.53 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 32.20 3kw1 h LYS 127 CO 0.15 0.97 -0.07 0.35 -1.08 0.00 0.00 179.45 179.77 3kw1 h PHE 128 N 0.34 -0.17 -0.83 -1.35 3.57 -0.56 -2.51 116.94 115.43 3kw1 h PHE 128 Ca 0.03 -0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.60 3kw1 h PHE 128 Cb 0.88 0.06 -0.05 0.00 2.79 0.00 0.00 35.95 39.63 3kw1 h PHE 128 CO 0.08 -0.07 0.54 -0.91 -2.23 0.00 0.00 178.31 175.72 3kw1 h ASN 129 N -0.23 0.78 -0.04 0.41 2.35 -1.29 -1.22 115.58 116.34 3kw1 h ASN 129 Ca -0.02 0.01 0.01 0.00 -0.55 0.00 0.00 56.30 55.75 3kw1 h ASN 129 Cb 0.18 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.38 3kw1 h ASN 129 CO 0.03 0.49 -0.03 0.00 -1.65 0.00 0.00 177.43 176.27 3kw1 h ALA 130 N 1.56 0.01 -0.96 -0.83 0.00 -1.10 -2.62 119.26 115.32 3kw1 h ALA 130 Ca 0.37 0.02 0.16 0.00 0.00 0.00 0.00 54.91 55.45 3kw1 h ALA 130 Cb 0.29 0.06 -0.10 0.00 0.00 0.00 0.00 17.79 18.04 3kw1 h ALA 130 CO -0.14 -0.51 0.57 0.87 0.00 0.00 0.00 179.25 180.04 3kw1 h LYS 131 N -0.03 0.77 -0.58 0.00 1.57 -0.92 -2.19 116.57 115.19 3kw1 h LYS 131 Ca 0.03 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.71 3kw1 h LYS 131 Cb 0.07 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.18 3kw1 h LYS 131 CO -0.06 0.51 0.16 -0.39 -0.57 0.00 0.00 179.45 179.10 3kw1 h VAL 132 N 0.79 1.23 -0.83 0.50 -1.51 -1.10 -3.14 116.25 112.20 3kw1 h VAL 132 Ca 0.52 -0.82 -0.04 0.00 -1.23 0.00 0.00 66.70 65.13 3kw1 h VAL 132 Cb 0.71 0.62 -0.04 0.00 -2.13 0.00 0.00 31.29 30.45 3kw1 h VAL 132 CO -0.34 0.31 0.37 -0.09 -1.23 0.00 0.00 177.57 176.59 3kw1 h ARG 133 N 0.86 1.21 0.00 5.19 2.43 -1.03 -1.97 114.38 121.07 3kw1 h ARG 133 Ca 0.19 -0.19 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3kw1 h ARG 133 Cb 0.29 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 3kw1 h ARG 133 CO -0.00 0.95 0.00 0.00 -1.51 0.00 0.00 179.97 179.40 3kw1 n GLN 134 N -4.29 0.19 0.00 0.20 10.64 -1.04 -1.64 117.38 121.44 3kw1 n GLN 134 Ca 0.08 0.14 0.00 0.00 -1.83 0.00 0.00 57.00 55.39 3kw1 n GLN 134 Cb 0.16 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 28.04 3kw1 n GLN 134 CO 0.00 0.00 0.00 0.36 -1.83 0.00 0.00 177.06 175.59 3kw1 n LYS 135 N -1.22 1.73 -2.74 2.61 2.85 -0.81 -5.03 118.16 115.56 3kw1 n LYS 135 Ca 0.06 -1.09 -0.42 0.00 -1.05 0.00 0.00 58.31 55.81 3kw1 n LYS 135 Cb 0.07 -0.85 -0.03 0.00 -0.65 0.00 0.00 35.03 33.57 3kw1 n LYS 135 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 3kw1 s THR 136 N -0.61 4.86 -2.00 0.58 2.01 -0.65 -5.11 115.64 114.72 3kw1 s THR 136 Ca 0.00 1.98 0.13 0.00 0.31 0.00 0.00 61.69 64.11 3kw1 s THR 136 Cb 0.00 -4.29 0.36 0.00 0.01 0.00 0.00 72.50 68.58 3kw1 s THR 136 CO 0.00 0.11 1.18 -0.81 -0.69 0.00 0.00 174.62 174.41