#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 3.46 -0.02 2.12 3.03 -1.26 -5.07 118.95 121.21 3kw1 s ARG 6 Ca 0.00 -0.59 -0.40 0.00 2.03 0.00 0.00 55.73 56.77 3kw1 s ARG 6 Cb 0.00 -3.04 -0.20 0.00 -1.03 0.00 0.00 34.95 30.68 3kw1 s ARG 6 CO 0.00 -0.14 1.08 0.28 -1.13 0.00 0.00 175.30 175.39 3kw1 n VAL 7 N 4.64 0.00 0.00 4.99 0.31 -1.26 -0.72 118.33 126.29 3kw1 n VAL 7 Ca -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.15 3kw1 n VAL 7 Cb 0.51 -0.02 0.00 0.00 -0.91 0.00 0.00 33.84 33.43 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 1.56 1.17 3.70 2.92 0.00 0.23 -4.99 105.19 109.78 3kw1 n GLY 8 Ca 0.20 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.78 3kw1 n GLY 8 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3kw1 n GLU 9 N -2.00 2.39 -4.48 1.61 2.13 0.10 -4.71 120.64 115.69 3kw1 n GLU 9 Ca 0.00 0.86 -0.30 0.00 0.66 0.00 0.00 57.16 58.38 3kw1 n GLU 9 Cb 0.00 -2.62 -0.12 0.00 0.27 0.00 0.00 31.44 28.97 3kw1 n GLU 9 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 3kw1 s ARG 10 N 0.33 1.80 -0.02 5.31 0.52 -1.26 -0.83 118.95 124.80 3kw1 s ARG 10 Ca 0.72 -1.15 0.02 0.00 -0.52 0.00 0.00 55.73 54.80 3kw1 s ARG 10 Cb -0.59 -2.08 0.01 0.00 0.52 0.00 0.00 34.95 32.80 3kw1 s ARG 10 CO 0.42 0.49 -0.05 0.12 0.02 0.00 0.00 175.30 176.30 3kw1 s PHE 11 N -1.03 0.59 -0.11 -0.53 5.36 0.01 -5.00 117.98 117.26 3kw1 s PHE 11 Ca 0.16 -0.12 0.00 0.00 -0.96 0.00 0.00 56.93 56.01 3kw1 s PHE 11 Cb -0.10 -0.44 -0.02 0.00 -0.34 0.00 0.00 43.02 42.11 3kw1 s PHE 11 CO 0.07 -0.07 -0.11 0.99 -1.46 0.00 0.00 175.22 174.64 3kw1 s THR 12 N 0.24 3.28 -0.18 0.12 2.01 -1.26 -0.84 115.64 119.00 3kw1 s THR 12 Ca -0.03 -0.60 0.01 0.00 0.31 0.00 0.00 61.69 61.38 3kw1 s THR 12 Cb -0.07 -2.37 0.03 0.00 0.01 0.00 0.00 72.50 70.11 3kw1 s THR 12 CO -0.00 0.54 -0.12 -2.28 -0.69 0.00 0.00 174.62 172.07 3kw1 s HIS 13 N 0.00 2.32 0.01 4.92 2.46 0.02 -4.99 115.29 120.04 3kw1 s HIS 13 Ca -0.03 -1.45 -0.06 0.00 0.47 0.00 0.00 55.06 53.99 3kw1 s HIS 13 Cb -0.14 -1.62 -0.05 0.00 -0.13 0.00 0.00 32.58 30.64 3kw1 s HIS 13 CO 0.04 -0.72 0.27 -0.51 -2.47 0.00 0.00 174.74 171.35 3kw1 s ASP 14 N 1.43 6.49 -0.21 9.88 1.01 -1.26 -1.07 116.67 132.94 3kw1 s ASP 14 Ca 0.01 0.56 -0.04 0.00 0.71 0.00 0.00 52.55 53.78 3kw1 s ASP 14 Cb -0.15 -2.09 0.11 0.00 1.01 0.00 0.00 42.92 41.80 3kw1 s ASP 14 CO -0.09 0.24 0.36 0.12 0.21 0.00 0.00 175.17 176.02 3kw1 s PHE 15 N -1.32 -0.72 -0.03 4.23 5.36 0.34 -4.99 117.98 120.85 3kw1 s PHE 15 Ca 0.28 1.01 -0.30 0.00 -0.96 0.00 0.00 56.93 56.96 3kw1 s PHE 15 Cb -0.13 0.07 -0.05 0.00 -0.34 0.00 0.00 43.02 42.57 3kw1 s PHE 15 CO 0.17 -0.59 1.44 0.08 -1.46 0.00 0.00 175.22 174.85 3kw1 s VAL 16 N 2.53 3.75 -0.15 3.12 1.01 -1.26 -0.73 120.40 128.66 3kw1 s VAL 16 Ca 0.07 1.07 -0.29 0.00 0.00 0.00 0.00 61.98 62.82 3kw1 s VAL 16 Cb -0.14 -3.69 -0.01 0.00 0.00 0.00 0.00 36.38 32.54 3kw1 s VAL 16 CO -0.14 -0.03 1.21 -0.69 0.00 0.00 0.00 175.10 175.45 3kw1 s VAL 17 N 2.85 4.36 0.70 2.92 1.01 0.11 -4.88 120.40 127.48 3kw1 s VAL 17 Ca 0.65 1.64 -0.05 0.00 0.00 0.00 0.00 61.98 64.22 3kw1 s VAL 17 Cb -0.31 -4.06 0.08 0.00 0.00 0.00 0.00 36.38 32.09 3kw1 s VAL 17 CO 0.26 -0.12 0.99 -2.16 0.00 0.00 0.00 175.10 174.07 3kw1 s PRO 18 N 3.19 2.06 0.58 2.72 0.04 -1.26 0.53 135.00 142.86 3kw1 s PRO 18 Ca 0.53 -0.48 0.37 0.00 0.04 0.00 0.00 61.00 61.46 3kw1 s PRO 18 Cb -0.21 -2.22 1.69 0.00 0.04 0.00 0.00 34.50 33.79 3kw1 s PRO 18 CO 0.15 -1.27 2.10 -1.35 0.04 0.00 0.00 177.00 176.67 3kw1 h PRO 19 N -0.55 0.00 -0.75 0.56 0.11 -1.95 -2.87 132.00 126.55 3kw1 h PRO 19 Ca -0.43 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.61 3kw1 h PRO 19 Cb 1.30 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.37 3kw1 h PRO 19 CO 0.54 0.01 0.09 -2.39 -0.21 0.00 0.00 178.00 176.04 3kw1 n HIS 20 N -3.11 1.69 -1.60 0.65 1.44 -1.26 -4.21 115.22 108.83 3kw1 n HIS 20 Ca -0.01 -0.72 -0.19 0.00 -2.01 0.00 0.00 57.72 54.80 3kw1 n HIS 20 Cb 0.24 -0.48 0.12 0.00 0.12 0.00 0.00 29.99 29.98 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 0.24 2.60 -3.28 -1.40 4.76 -1.08 -4.78 118.16 115.22 3kw1 n LYS 21 Ca 0.25 -3.51 -0.20 0.00 -2.87 0.00 0.00 58.31 51.98 3kw1 n LYS 21 Cb 1.04 -2.09 0.00 0.00 -1.84 0.00 0.00 35.03 32.14 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 -4.04 3.86 0.18 -0.18 -4.23 -1.26 -1.79 115.64 108.19 3kw1 s THR 22 Ca 0.52 -0.89 -0.11 0.00 -1.18 0.00 0.00 61.69 60.03 3kw1 s THR 22 Cb 0.44 -3.35 0.22 0.00 1.34 0.00 0.00 72.50 71.15 3kw1 s THR 22 CO 0.01 -0.16 1.17 0.52 -0.54 0.00 0.00 174.62 175.62 3kw1 n VAL 23 N -1.78 -0.38 0.29 2.29 0.31 -1.24 -0.98 118.33 116.84 3kw1 n VAL 23 Ca 0.02 1.76 0.17 0.00 -0.01 0.00 0.00 64.34 66.27 3kw1 n VAL 23 Cb 0.58 -2.35 0.85 0.00 -0.91 0.00 0.00 33.84 32.01 3kw1 n VAL 23 CO 0.00 0.00 0.00 0.08 -1.32 0.00 0.00 176.83 175.59 3kw1 h ARG 24 N 0.00 0.00 0.00 5.55 0.11 -1.87 -2.46 114.38 115.71 3kw1 h ARG 24 Ca 0.29 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.37 3kw1 h ARG 24 Cb 0.48 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.56 3kw1 h ARG 24 CO -0.76 0.05 -0.87 0.45 0.10 0.00 0.00 179.97 178.95 3kw1 h HIS 25 N 0.00 0.00 -0.38 4.08 3.86 -1.36 -2.73 115.15 118.62 3kw1 h HIS 25 Ca -0.00 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.06 3kw1 h HIS 25 Cb 0.30 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.77 3kw1 h HIS 25 CO 0.00 0.00 -0.36 1.25 0.86 0.00 0.00 177.93 179.68 3kw1 h LEU 26 N 0.00 0.97 -6.56 2.43 5.85 -0.92 -3.39 115.31 113.70 3kw1 h LEU 26 Ca 0.00 -0.46 -0.59 0.00 0.84 0.00 0.00 57.88 57.67 3kw1 h LEU 26 Cb 0.94 -0.27 -0.39 0.00 0.37 0.00 0.00 40.66 41.31 3kw1 h LEU 26 CO 0.00 1.23 -0.88 -0.31 -0.34 0.00 0.00 178.44 178.14 3kw1 s TYR 27 N -4.41 1.23 0.41 1.25 2.02 -1.17 -4.94 117.35 111.73 3kw1 s TYR 27 Ca -0.11 -2.17 0.39 0.00 -0.37 0.00 0.00 57.07 54.81 3kw1 s TYR 27 Cb 0.11 -1.15 1.91 0.00 -0.40 0.00 0.00 41.96 42.44 3kw1 s TYR 27 CO 0.87 -0.80 2.19 -1.35 -1.57 0.00 0.00 175.55 174.89 3kw1 h PRO 28 N 6.21 0.00 0.00 -1.71 0.11 -1.68 -2.23 132.00 132.70 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 0.92 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.03 3kw1 h PRO 28 CO 0.37 0.01 0.00 0.39 -0.21 0.00 0.00 178.00 178.56 3kw1 n GLU 29 N -3.12 0.17 -3.52 1.05 4.71 -1.26 -4.72 120.64 113.94 3kw1 n GLU 29 Ca -0.01 0.55 -0.40 0.00 -0.01 0.00 0.00 57.16 57.28 3kw1 n GLU 29 Cb 0.18 -1.93 -0.10 0.00 -1.01 0.00 0.00 31.44 28.58 3kw1 n GLU 29 CO 0.00 0.00 0.00 0.45 0.09 0.00 0.00 177.13 177.67 3kw1 s SER 30 N -4.14 6.07 0.38 1.62 0.15 -0.84 -4.92 113.70 112.01 3kw1 s SER 30 Ca 0.00 -0.34 0.15 0.00 0.70 0.00 0.00 55.95 56.46 3kw1 s SER 30 Cb 0.08 -2.14 0.75 0.00 -1.71 0.00 0.00 66.02 62.99 3kw1 s SER 30 CO 0.28 -0.23 1.81 -0.65 1.20 0.00 0.00 173.24 175.66 3kw1 h PRO 31 N 8.47 0.00 0.00 5.44 0.11 -1.88 -3.05 132.00 141.09 3kw1 h PRO 31 Ca -0.32 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.76 3kw1 h PRO 31 Cb 1.16 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 3kw1 h PRO 31 CO 0.63 0.38 -0.17 0.93 -0.21 0.00 0.00 178.00 179.56 3kw1 h GLU 32 N 0.00 0.00 0.00 1.05 3.07 -1.96 -3.07 114.58 113.67 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 0.72 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.63 3kw1 h GLU 32 CO 0.05 0.17 -1.30 1.19 -1.40 0.00 0.00 179.01 177.71 3kw1 n PHE 33 N -3.76 0.00 -0.33 4.33 3.72 -1.20 -4.57 117.46 115.65 3kw1 n PHE 33 Ca -0.02 0.00 0.15 0.00 -0.05 0.00 0.00 57.45 57.54 3kw1 n PHE 33 Cb 0.28 -0.15 0.38 0.00 -0.94 0.00 0.00 39.48 39.04 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 2.67 1.85 -0.60 4.37 0.00 -1.43 -1.60 119.26 124.51 3kw1 h ALA 34 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3kw1 h ALA 34 Cb 0.65 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3kw1 h ALA 34 CO 0.00 -0.21 0.00 0.39 0.00 0.00 0.00 179.25 179.43 3kw1 n GLU 35 N -4.70 3.10 -1.43 0.00 -0.58 -1.26 -4.93 120.64 110.84 3kw1 n GLU 35 Ca 0.23 -2.46 -0.32 0.00 -0.42 0.00 0.00 57.16 54.19 3kw1 n GLU 35 Cb 0.64 -1.71 0.08 0.00 -0.57 0.00 0.00 31.44 29.87 3kw1 n GLU 35 CO 0.00 0.00 0.00 -0.06 -0.48 0.00 0.00 177.13 176.59 3kw1 s PHE 36 N -1.57 2.46 0.49 -0.32 0.40 -0.60 -4.96 117.98 113.88 3kw1 s PHE 36 Ca 0.45 1.58 -0.21 0.00 -0.60 0.00 0.00 56.93 58.15 3kw1 s PHE 36 Cb 0.27 -3.16 -0.10 0.00 0.51 0.00 0.00 43.02 40.54 3kw1 s PHE 36 CO 0.25 -1.92 0.69 -2.30 0.70 0.00 0.00 175.22 172.63 3kw1 n PRO 37 N -3.05 0.76 -2.50 0.24 -0.02 -1.26 -4.86 135.00 124.31 3kw1 n PRO 37 Ca 0.10 0.28 -0.43 0.00 -2.02 0.00 0.00 63.50 61.44 3kw1 n PRO 37 Cb 0.52 -1.76 0.00 0.00 -0.02 0.00 0.00 33.50 32.24 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 0.10 3.58 -4.24 -0.52 -0.58 -1.26 -4.65 120.64 113.07 3kw1 n GLU 38 Ca 0.11 -3.63 -0.20 0.00 -0.42 0.00 0.00 57.16 53.02 3kw1 n GLU 38 Cb 0.43 -2.94 -0.12 0.00 -0.57 0.00 0.00 31.44 28.24 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 0.60 1.43 -0.28 2.62 -7.23 -1.26 -4.41 120.40 111.87 3kw1 s VAL 39 Ca 0.40 -1.56 -0.41 0.00 -1.81 0.00 0.00 61.98 58.60 3kw1 s VAL 39 Cb 0.06 -1.43 -0.17 0.00 0.56 0.00 0.00 36.38 35.41 3kw1 s VAL 39 CO 0.01 -0.24 1.63 0.33 -0.31 0.00 0.00 175.10 176.52 3kw1 n PHE 40 N 0.91 1.85 -2.34 2.82 7.35 0.71 -3.66 117.46 125.11 3kw1 n PHE 40 Ca -0.18 0.72 -0.34 0.00 -0.76 0.00 0.00 57.45 56.89 3kw1 n PHE 40 Cb 0.55 -2.37 -0.01 0.00 0.35 0.00 0.00 39.48 38.00 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 2.91 2.77 0.18 3.13 0.00 -0.74 -4.75 121.76 125.26 3kw1 s ALA 41 Ca 0.98 0.64 -0.11 0.00 0.00 0.00 0.00 51.96 53.47 3kw1 s ALA 41 Cb -1.17 -3.29 0.09 0.00 0.00 0.00 0.00 23.12 18.75 3kw1 s ALA 41 CO 0.67 -0.58 1.72 1.15 0.00 0.00 0.00 175.76 178.72 3kw1 h THR 42 N 1.19 1.24 -0.04 0.00 2.02 -1.93 -0.13 112.91 115.27 3kw1 h THR 42 Ca -0.49 -0.82 -0.07 0.00 0.77 0.00 0.00 66.41 65.81 3kw1 h THR 42 Cb 1.23 0.58 -0.01 0.00 -1.74 0.00 0.00 68.15 68.21 3kw1 h THR 42 CO 0.58 0.31 -0.29 1.23 0.37 0.00 0.00 175.52 177.73 3kw1 h GLY 43 N 0.91 0.08 1.47 2.16 0.00 -1.98 0.11 103.07 105.82 3kw1 h GLY 43 Ca 0.21 -0.06 -0.17 0.00 0.00 0.00 0.00 47.33 47.31 3kw1 h GLY 43 CO -0.01 0.05 -0.62 0.74 0.00 0.00 0.00 176.54 176.70 3kw1 h PHE 44 N 0.06 0.70 -0.46 5.60 0.04 -1.73 -1.24 116.94 119.92 3kw1 h PHE 44 Ca 0.01 -0.27 -0.03 0.00 2.80 0.00 0.00 57.97 60.48 3kw1 h PHE 44 Cb 0.55 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 38.55 3kw1 h PHE 44 CO 0.00 1.02 0.17 1.98 -0.60 0.00 0.00 178.31 180.88 3kw1 h MET 45 N 0.40 0.69 -0.66 1.51 4.05 -0.32 0.85 114.93 121.45 3kw1 h MET 45 Ca -0.01 -0.13 0.01 0.00 -0.28 0.00 0.00 59.70 59.29 3kw1 h MET 45 Cb 1.18 -0.11 -0.03 0.00 -0.80 0.00 0.00 31.60 31.84 3kw1 h MET 45 CO 0.12 0.64 0.44 0.28 0.23 0.00 0.00 176.91 178.61 3kw1 h VAL 46 N 0.59 1.17 -0.33 -5.77 2.07 -0.81 -0.42 116.25 112.75 3kw1 h VAL 46 Ca 0.15 -0.31 -0.05 0.00 0.82 0.00 0.00 66.70 67.31 3kw1 h VAL 46 Cb 0.21 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.16 3kw1 h VAL 46 CO -0.01 0.16 -0.02 1.23 0.02 0.00 0.00 177.57 178.95 3kw1 h GLY 47 N 0.90 0.56 1.30 2.17 0.00 -0.63 -1.08 103.07 106.29 3kw1 h GLY 47 Ca 0.24 -0.34 -0.13 0.00 0.00 0.00 0.00 47.33 47.10 3kw1 h GLY 47 CO -0.05 0.32 -0.30 -2.00 0.00 0.00 0.00 176.54 174.51 3kw1 h LEU 48 N 0.50 0.82 -0.52 3.11 5.85 -0.15 -1.03 115.31 123.89 3kw1 h LEU 48 Ca 0.10 -0.33 -0.08 0.00 0.84 0.00 0.00 57.88 58.41 3kw1 h LEU 48 Cb 0.36 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 3kw1 h LEU 48 CO 0.01 1.06 -0.01 0.24 -0.34 0.00 0.00 178.44 179.41 3kw1 h MET 49 N 0.67 0.92 -0.73 1.25 2.86 -0.79 -1.13 114.93 117.98 3kw1 h MET 49 Ca 0.08 -0.30 -0.04 0.00 -2.06 0.00 0.00 59.70 57.38 3kw1 h MET 49 Cb 0.84 -0.08 -0.03 0.00 0.06 0.00 0.00 31.60 32.38 3kw1 h MET 49 CO 0.07 0.94 0.30 0.93 1.06 0.00 0.00 176.91 180.21 3kw1 h GLU 50 N 0.79 1.08 -0.41 1.72 5.08 -1.04 -2.58 114.58 119.22 3kw1 h GLU 50 Ca 0.15 -0.18 -0.08 0.00 -1.00 0.00 0.00 59.36 58.24 3kw1 h GLU 50 Cb 0.53 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 3kw1 h GLU 50 CO 0.03 0.88 -0.07 2.35 -1.00 0.00 0.00 179.01 181.19 3kw1 h TRP 51 N 1.06 0.87 -0.36 4.33 7.01 -0.93 0.11 115.95 128.05 3kw1 h TRP 51 Ca 0.25 -0.18 0.08 0.00 2.11 0.00 0.00 58.89 61.14 3kw1 h TRP 51 Cb 0.19 -0.22 -0.09 0.00 -2.10 0.00 0.00 29.16 26.95 3kw1 h TRP 51 CO 0.02 0.89 -0.31 0.00 -2.79 0.00 0.00 178.44 176.24 3kw1 h ALA 52 N 0.86 -0.18 -0.17 2.65 0.00 -1.02 -2.14 119.26 119.27 3kw1 h ALA 52 Ca 0.11 0.09 -0.11 0.00 0.00 0.00 0.00 54.91 55.00 3kw1 h ALA 52 Cb 0.59 0.67 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 3kw1 h ALA 52 CO 0.04 -0.72 -0.39 0.00 0.00 0.00 0.00 179.25 178.17 3kw1 h VAL 54 N 0.31 1.19 -0.42 0.00 2.07 -0.60 -2.29 116.25 116.50 3kw1 h VAL 54 Ca 0.03 -0.35 -0.15 0.00 0.82 0.00 0.00 66.70 67.05 3kw1 h VAL 54 Cb 0.83 0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 30.67 3kw1 h VAL 54 CO 0.07 0.19 -0.33 0.03 0.02 0.00 0.00 177.57 177.55 3kw1 h ARG 55 N 1.02 0.96 -0.90 1.57 3.08 -1.00 -2.13 114.38 116.98 3kw1 h ARG 55 Ca 0.28 -0.47 0.07 0.00 0.07 0.00 0.00 59.98 59.92 3kw1 h ARG 55 Cb -0.11 -0.00 -0.06 0.00 0.08 0.00 0.00 29.97 29.88 3kw1 h ARG 55 CO -0.06 1.14 0.59 0.00 -1.07 0.00 0.00 179.97 180.56 3kw1 h ALA 56 N 0.81 1.52 0.00 0.04 0.00 -1.20 -2.88 119.26 117.56 3kw1 h ALA 56 Ca 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3kw1 h ALA 56 Cb 0.92 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.44 3kw1 h ALA 56 CO 0.09 0.34 -0.74 0.00 0.00 0.00 0.00 179.25 178.93 3kw1 n MET 57 N -4.49 0.01 -0.17 0.00 0.00 -0.88 -4.40 117.12 107.19 3kw1 n MET 57 Ca 0.14 -0.00 -0.02 0.00 0.00 0.00 0.00 57.70 57.82 3kw1 n MET 57 Cb 0.20 -1.50 0.08 0.00 0.00 0.00 0.00 33.22 32.00 3kw1 n MET 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3kw1 h ALA 58 N 2.98 0.65 0.00 3.17 0.00 -1.15 -2.22 119.26 122.68 3kw1 h ALA 58 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kw1 h ALA 58 Cb 0.51 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3kw1 h ALA 58 CO 0.00 -0.25 0.00 -0.35 0.00 0.00 0.00 179.25 178.65 3kw1 n PRO 59 N -5.05 0.09 -0.07 0.00 -0.04 -1.26 -2.35 135.00 126.31 3kw1 n PRO 59 Ca 0.07 0.25 0.04 0.00 -0.04 0.00 0.00 63.50 63.82 3kw1 n PRO 59 Cb 0.25 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.29 3kw1 n PRO 59 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kw1 n TYR 60 N -1.37 0.19 -2.74 0.54 4.01 -0.84 -5.00 117.16 111.96 3kw1 n TYR 60 Ca 0.04 -0.28 -0.36 0.00 -0.16 0.00 0.00 57.90 57.14 3kw1 n TYR 60 Cb 0.09 -0.02 -0.06 0.00 -0.31 0.00 0.00 39.34 39.04 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 -0.86 4.19 0.45 7.72 1.43 -0.99 -5.06 118.68 125.56 3kw1 s LEU 61 Ca 0.14 1.84 -0.03 0.00 -1.03 0.00 0.00 54.13 55.05 3kw1 s LEU 61 Cb 0.08 -4.19 -0.03 0.00 0.03 0.00 0.00 46.19 42.08 3kw1 s LEU 61 CO 0.11 -0.24 0.72 -1.61 0.23 0.00 0.00 176.35 175.56 3kw1 s GLU 62 N -2.45 3.40 0.09 1.70 0.41 -1.26 -5.00 118.70 115.60 3kw1 s GLU 62 Ca 0.55 -0.06 -0.36 0.00 -0.41 0.00 0.00 54.97 54.69 3kw1 s GLU 62 Cb -0.17 -2.47 -0.18 0.00 -1.78 0.00 0.00 34.13 29.54 3kw1 s GLU 62 CO 0.22 -0.16 1.15 -2.30 -0.49 0.00 0.00 175.26 173.67 3kw1 n PRO 63 N -2.14 0.69 -0.64 0.39 -0.02 -1.26 -1.60 135.00 130.43 3kw1 n PRO 63 Ca -0.00 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.72 3kw1 n PRO 63 Cb 0.56 -1.76 0.00 0.00 -0.02 0.00 0.00 33.50 32.28 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 2.02 1.41 3.85 -1.23 0.00 -1.26 -5.04 105.19 104.94 3kw1 n GLY 64 Ca 0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.12 3.89 0.00 1.61 2.02 -0.62 -0.98 118.70 124.49 3kw1 s GLU 65 Ca 0.00 0.37 0.00 0.00 0.02 0.00 0.00 54.97 55.36 3kw1 s GLU 65 Cb 0.00 -3.11 0.00 0.00 0.10 0.00 0.00 34.13 31.12 3kw1 s GLU 65 CO 0.00 0.62 0.00 0.41 0.02 0.00 0.00 175.26 176.31 3kw1 n GLY 66 N 1.38 4.56 3.24 -1.39 0.00 -0.29 -4.78 105.19 107.91 3kw1 n GLY 66 Ca -0.11 -1.75 -0.10 0.00 0.00 0.00 0.00 46.02 44.06 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 -0.47 -0.02 0.07 1.61 1.04 -1.26 -0.48 113.70 114.18 3kw1 s SER 67 Ca 0.00 -0.47 0.04 0.00 0.48 0.00 0.00 55.95 56.00 3kw1 s SER 67 Cb 0.00 0.38 -0.03 0.00 0.10 0.00 0.00 66.02 66.47 3kw1 s SER 67 CO 0.00 -0.74 -0.11 -0.76 0.98 0.00 0.00 173.24 172.61 3kw1 s LEU 68 N -2.68 2.33 0.19 2.42 1.43 -0.41 -4.92 118.68 117.03 3kw1 s LEU 68 Ca 0.02 -0.68 -0.30 0.00 -1.03 0.00 0.00 54.13 52.14 3kw1 s LEU 68 Cb 0.03 -0.33 -0.08 0.00 0.03 0.00 0.00 46.19 45.84 3kw1 s LEU 68 CO -0.10 -0.19 1.17 -0.83 0.23 0.00 0.00 176.35 176.63 3kw1 s GLY 69 N -2.00 2.74 0.00 -3.19 0.00 -1.26 -1.50 107.32 102.11 3kw1 s GLY 69 Ca -0.01 0.91 0.00 0.00 0.00 0.00 0.00 44.72 45.62 3kw1 s GLY 69 CO 0.01 1.78 0.00 -1.30 0.00 0.00 0.00 173.10 173.59 3kw1 n THR 70 N 2.42 0.00 -3.70 0.90 -2.24 0.26 -4.89 114.28 107.03 3kw1 n THR 70 Ca 0.04 -0.27 -0.14 0.00 -2.27 0.00 0.00 64.05 61.40 3kw1 n THR 70 Cb 0.45 0.79 -0.08 0.00 -2.10 0.00 0.00 70.33 69.40 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 -1.17 -1.01 -0.03 6.98 0.00 -1.11 -4.95 121.76 120.46 3kw1 s ALA 71 Ca 0.00 0.54 0.01 0.00 0.00 0.00 0.00 51.96 52.50 3kw1 s ALA 71 Cb 0.00 0.08 0.02 0.00 0.00 0.00 0.00 23.12 23.22 3kw1 s ALA 71 CO 0.00 -0.30 -0.01 -1.50 0.00 0.00 0.00 175.76 173.95 3kw1 s ILE 72 N -1.38 0.23 -0.20 0.00 1.10 -1.26 -1.65 121.20 118.04 3kw1 s ILE 72 Ca -0.12 0.03 -0.04 0.00 -0.51 0.00 0.00 60.65 60.01 3kw1 s ILE 72 Cb -0.04 -0.31 0.08 0.00 0.15 0.00 0.00 42.46 42.34 3kw1 s ILE 72 CO 0.05 0.15 0.14 0.00 -2.11 0.00 0.00 174.94 173.17 3kw1 s VAL 74 N 2.19 0.16 0.11 0.00 -7.23 -1.26 -0.54 120.40 113.84 3kw1 s VAL 74 Ca 0.04 -1.43 0.02 0.00 -1.81 0.00 0.00 61.98 58.80 3kw1 s VAL 74 Cb -0.16 -1.46 -0.04 0.00 0.56 0.00 0.00 36.38 35.28 3kw1 s VAL 74 CO -0.14 -0.74 0.22 0.42 -0.31 0.00 0.00 175.10 174.55 3kw1 s THR 75 N -3.89 5.19 -0.32 5.32 -4.23 -0.74 -4.97 115.64 112.00 3kw1 s THR 75 Ca 0.07 -0.62 0.03 0.00 -1.18 0.00 0.00 61.69 60.00 3kw1 s THR 75 Cb 0.06 -3.60 0.09 0.00 1.34 0.00 0.00 72.50 70.39 3kw1 s THR 75 CO -0.09 0.02 0.02 -2.28 -0.54 0.00 0.00 174.62 171.75 3kw1 s HIS 76 N -1.62 3.46 -0.75 3.99 2.46 -1.26 -3.25 115.29 118.31 3kw1 s HIS 76 Ca 0.34 -2.74 0.15 0.00 0.47 0.00 0.00 55.06 53.29 3kw1 s HIS 76 Cb -0.12 -2.60 -0.16 0.00 -0.13 0.00 0.00 32.58 29.57 3kw1 s HIS 76 CO 0.27 -0.92 0.66 0.25 -2.47 0.00 0.00 174.74 172.53 3kw1 n THR 77 N 4.35 0.00 -3.74 0.89 -2.24 0.31 -4.97 114.28 108.88 3kw1 n THR 77 Ca -0.00 -0.14 -0.11 0.00 -2.27 0.00 0.00 64.05 61.53 3kw1 n THR 77 Cb 0.42 1.01 -0.06 0.00 -2.10 0.00 0.00 70.33 69.59 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 -2.44 -0.66 -0.07 6.98 0.00 -1.21 -4.94 121.76 119.41 3kw1 s ALA 78 Ca 0.06 -0.14 -0.10 0.00 0.00 0.00 0.00 51.96 51.78 3kw1 s ALA 78 Cb 0.12 0.46 -0.05 0.00 0.00 0.00 0.00 23.12 23.65 3kw1 s ALA 78 CO 0.63 -0.50 0.25 0.00 0.00 0.00 0.00 175.76 176.14 3kw1 s ALA 79 N -3.20 3.80 -0.20 0.00 0.00 -1.26 -4.73 121.76 116.18 3kw1 s ALA 79 Ca -0.00 -0.46 0.01 0.00 0.00 0.00 0.00 51.96 51.50 3kw1 s ALA 79 Cb 0.01 -2.15 0.04 0.00 0.00 0.00 0.00 23.12 21.03 3kw1 s ALA 79 CO -0.07 0.56 -0.11 0.99 0.00 0.00 0.00 175.76 177.13 3kw1 s THR 80 N -1.05 1.65 0.58 0.00 2.01 -1.26 -5.01 115.64 112.56 3kw1 s THR 80 Ca 0.19 -0.99 -0.13 0.00 0.31 0.00 0.00 61.69 61.07 3kw1 s THR 80 Cb -0.14 -1.71 -0.05 0.00 0.01 0.00 0.00 72.50 70.61 3kw1 s THR 80 CO 0.08 0.19 1.01 -2.16 -0.69 0.00 0.00 174.62 173.06 3kw1 s PRO 81 N 1.40 3.71 0.39 4.92 0.04 -1.26 -0.21 135.00 143.98 3kw1 s PRO 81 Ca -0.01 0.86 -0.24 0.00 0.04 0.00 0.00 61.00 61.65 3kw1 s PRO 81 Cb -0.16 -2.10 -0.13 0.00 0.04 0.00 0.00 34.50 32.16 3kw1 s PRO 81 CO -0.08 -0.48 0.70 -2.30 0.04 0.00 0.00 177.00 174.88 3kw1 n PRO 82 N -2.26 0.78 0.00 0.56 -0.01 -1.26 -3.51 135.00 129.29 3kw1 n PRO 82 Ca 0.06 0.28 0.00 0.00 -0.01 0.00 0.00 63.50 63.84 3kw1 n PRO 82 Cb 0.54 -1.62 0.00 0.00 -0.01 0.00 0.00 33.50 32.41 3kw1 n PRO 82 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 175.50 175.90 3kw1 n GLY 83 N 1.61 3.31 3.86 -1.23 0.00 0.19 -4.98 105.19 107.94 3kw1 n GLY 83 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 3.64 -0.36 0.99 1.43 -1.23 -4.72 118.68 118.43 3kw1 s LEU 84 Ca 0.00 1.42 -0.20 0.00 -1.03 0.00 0.00 54.13 54.32 3kw1 s LEU 84 Cb 0.00 -4.36 0.00 0.00 0.03 0.00 0.00 46.19 41.87 3kw1 s LEU 84 CO 0.00 -0.56 0.63 -0.89 0.23 0.00 0.00 176.35 175.75 3kw1 s THR 85 N -2.61 4.90 -0.18 5.49 2.01 -1.26 -0.71 115.64 123.28 3kw1 s THR 85 Ca 0.56 0.53 -0.24 0.00 0.31 0.00 0.00 61.69 62.86 3kw1 s THR 85 Cb -0.10 -4.08 -0.02 0.00 0.01 0.00 0.00 72.50 68.32 3kw1 s THR 85 CO 0.34 -0.32 0.77 -0.69 -0.69 0.00 0.00 174.62 174.03 3kw1 s VAL 86 N 2.69 4.92 -0.28 3.82 1.01 0.09 -3.62 120.40 129.03 3kw1 s VAL 86 Ca 0.24 1.50 -0.08 0.00 0.00 0.00 0.00 61.98 63.64 3kw1 s VAL 86 Cb -0.15 -4.08 -0.01 0.00 0.00 0.00 0.00 36.38 32.14 3kw1 s VAL 86 CO 0.15 0.05 0.11 -0.89 0.00 0.00 0.00 175.10 174.51 3kw1 s THR 87 N 2.10 4.39 -0.18 3.92 2.01 0.53 -0.50 115.64 127.91 3kw1 s THR 87 Ca 0.35 -0.35 -0.10 0.00 0.31 0.00 0.00 61.69 61.90 3kw1 s THR 87 Cb -0.16 -3.16 -0.05 0.00 0.01 0.00 0.00 72.50 69.13 3kw1 s THR 87 CO 0.12 0.18 0.16 -0.69 -0.69 0.00 0.00 174.62 173.70 3kw1 s VAL 88 N 1.60 5.41 -0.15 3.82 1.01 -0.23 -1.85 120.40 130.01 3kw1 s VAL 88 Ca 0.05 0.25 -0.05 0.00 0.00 0.00 0.00 61.98 62.24 3kw1 s VAL 88 Cb -0.16 -3.48 -0.03 0.00 0.00 0.00 0.00 36.38 32.70 3kw1 s VAL 88 CO 0.05 0.46 0.01 -0.89 0.00 0.00 0.00 175.10 174.73 3kw1 s THR 89 N 0.14 4.35 -0.16 3.92 2.01 0.36 -0.80 115.64 125.46 3kw1 s THR 89 Ca 0.10 -0.20 0.01 0.00 0.31 0.00 0.00 61.69 61.91 3kw1 s THR 89 Cb -0.11 -2.90 0.02 0.00 0.01 0.00 0.00 72.50 69.51 3kw1 s THR 89 CO -0.00 0.51 -0.18 0.00 -0.69 0.00 0.00 174.62 174.27 3kw1 s ALA 90 N 0.00 2.14 -0.13 7.40 0.00 -0.02 -0.85 121.76 130.29 3kw1 s ALA 90 Ca 0.03 -1.09 0.02 0.00 0.00 0.00 0.00 51.96 50.92 3kw1 s ALA 90 Cb -0.13 -1.12 0.00 0.00 0.00 0.00 0.00 23.12 21.88 3kw1 s ALA 90 CO 0.02 -0.34 -0.19 -2.00 0.00 0.00 0.00 175.76 173.25 3kw1 s GLU 91 N 1.33 3.14 0.08 0.00 2.12 0.16 -0.81 118.70 124.73 3kw1 s GLU 91 Ca 0.04 -0.80 -0.31 0.00 0.36 0.00 0.00 54.97 54.26 3kw1 s GLU 91 Cb -0.13 -2.49 -0.07 0.00 0.26 0.00 0.00 34.13 31.69 3kw1 s GLU 91 CO -0.11 0.07 1.43 -1.17 -0.54 0.00 0.00 175.26 174.94 3kw1 s LEU 92 N 0.64 4.36 -0.15 2.70 2.96 -0.01 -0.22 118.68 128.95 3kw1 s LEU 92 Ca -0.10 2.31 0.03 0.00 -0.22 0.00 0.00 54.13 56.15 3kw1 s LEU 92 Cb -0.16 -3.58 -0.11 0.00 0.50 0.00 0.00 46.19 42.84 3kw1 s LEU 92 CO 0.02 -0.70 -0.10 0.54 -1.32 0.00 0.00 176.35 174.79 3kw1 n ARG 93 N 4.46 0.70 -3.77 1.98 5.12 0.19 -0.60 116.66 124.74 3kw1 n ARG 93 Ca 0.12 0.07 -0.13 0.00 -1.93 0.00 0.00 57.85 55.99 3kw1 n ARG 93 Cb 0.42 -1.31 -0.08 0.00 -1.16 0.00 0.00 32.46 30.33 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 -5.31 -0.15 -0.21 0.55 1.04 -0.95 -4.86 113.70 103.80 3kw1 s SER 94 Ca -0.18 -0.01 -0.04 0.00 0.48 0.00 0.00 55.95 56.20 3kw1 s SER 94 Cb 0.05 0.31 0.07 0.00 0.10 0.00 0.00 66.02 66.55 3kw1 s SER 94 CO 0.39 -0.48 0.08 -0.69 0.98 0.00 0.00 173.24 173.52 3kw1 s VAL 95 N -1.61 0.14 -0.25 5.02 1.01 -1.26 -1.44 120.40 122.00 3kw1 s VAL 95 Ca -0.12 -0.47 0.02 0.00 0.00 0.00 0.00 61.98 61.42 3kw1 s VAL 95 Cb -0.04 -0.85 0.06 0.00 0.00 0.00 0.00 36.38 35.55 3kw1 s VAL 95 CO 0.02 -0.38 -0.10 -1.61 0.00 0.00 0.00 175.10 173.03 3kw1 s GLU 96 N 2.02 2.14 5.04 2.72 2.02 -1.12 -5.03 118.70 126.49 3kw1 s GLU 96 Ca 0.03 -1.25 0.00 0.00 0.02 0.00 0.00 54.97 53.77 3kw1 s GLU 96 Cb -0.16 -2.81 0.00 0.00 0.10 0.00 0.00 34.13 31.26 3kw1 s GLU 96 CO -0.16 -0.56 0.00 0.41 0.02 0.00 0.00 175.26 174.97 3kw1 n GLY 97 N 4.49 1.04 0.03 -1.39 0.00 -1.26 -3.46 105.19 104.63 3kw1 n GLY 97 Ca -0.14 -0.78 0.12 0.00 0.00 0.00 0.00 46.02 45.21 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 8.89 0.17 -3.27 1.61 5.12 -1.26 -4.91 116.66 123.01 3kw1 n ARG 98 Ca 0.00 0.02 -0.39 0.00 -1.93 0.00 0.00 57.85 55.55 3kw1 n ARG 98 Cb 0.00 -1.57 -0.07 0.00 -1.16 0.00 0.00 32.46 29.66 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 -3.11 4.21 -0.03 5.56 1.04 -1.22 -1.16 118.95 124.24 3kw1 s ARG 99 Ca 0.07 0.40 0.06 0.00 -1.04 0.00 0.00 55.73 55.23 3kw1 s ARG 99 Cb 0.15 -3.54 -0.02 0.00 -2.04 0.00 0.00 34.95 29.50 3kw1 s ARG 99 CO 0.75 -0.09 -0.22 -0.51 -0.04 0.00 0.00 175.30 175.19 3kw1 s LEU 100 N 1.45 2.30 -0.09 -1.89 1.02 0.04 -2.80 118.68 118.71 3kw1 s LEU 100 Ca 0.24 -0.37 0.02 0.00 0.02 0.00 0.00 54.13 54.04 3kw1 s LEU 100 Cb -0.15 -1.42 0.01 0.00 0.02 0.00 0.00 46.19 44.65 3kw1 s LEU 100 CO 0.10 0.33 -0.14 -0.55 0.02 0.00 0.00 176.35 176.10 3kw1 s SER 101 N -0.66 2.20 -0.05 2.29 0.15 -0.52 -0.47 113.70 116.63 3kw1 s SER 101 Ca 0.11 -0.38 0.05 0.00 0.70 0.00 0.00 55.95 56.43 3kw1 s SER 101 Cb -0.10 -0.99 -0.02 0.00 -1.71 0.00 0.00 66.02 63.19 3kw1 s SER 101 CO -0.00 0.03 -0.19 0.26 1.20 0.00 0.00 173.24 174.54 3kw1 s TRP 102 N 0.80 2.57 -0.12 3.44 0.52 0.76 0.56 118.94 127.46 3kw1 s TRP 102 Ca -0.11 -0.35 -0.24 0.00 0.02 0.00 0.00 56.10 55.42 3kw1 s TRP 102 Cb -0.16 -1.60 -0.02 0.00 -1.15 0.00 0.00 33.47 30.54 3kw1 s TRP 102 CO 0.02 0.04 0.77 0.50 0.02 0.00 0.00 176.95 178.30 3kw1 s ARG 103 N -0.54 4.36 0.00 4.98 6.06 0.69 -1.02 118.95 133.47 3kw1 s ARG 103 Ca 0.07 0.95 0.08 0.00 -2.50 0.00 0.00 55.73 54.33 3kw1 s ARG 103 Cb -0.11 -3.52 -0.02 0.00 0.06 0.00 0.00 34.95 31.35 3kw1 s ARG 103 CO 0.01 -0.16 -0.24 0.14 -2.50 0.00 0.00 175.30 172.55 3kw1 s VAL 104 N 1.55 2.28 0.09 7.11 -7.23 -0.67 0.39 120.40 123.92 3kw1 s VAL 104 Ca 0.38 -1.15 -0.09 0.00 -1.81 0.00 0.00 61.98 59.30 3kw1 s VAL 104 Cb -0.17 -1.85 0.00 0.00 0.56 0.00 0.00 36.38 34.92 3kw1 s VAL 104 CO 0.15 0.49 0.21 -0.94 -0.31 0.00 0.00 175.10 174.71 3kw1 s SER 105 N -0.89 0.09 -0.02 4.85 1.04 -0.03 -1.46 113.70 117.28 3kw1 s SER 105 Ca 0.11 -0.63 -0.02 0.00 0.48 0.00 0.00 55.95 55.89 3kw1 s SER 105 Cb -0.10 0.35 0.01 0.00 0.10 0.00 0.00 66.02 66.38 3kw1 s SER 105 CO 0.01 -0.74 0.06 0.00 0.98 0.00 0.00 173.24 173.54 3kw1 s ALA 106 N -3.86 -0.13 0.09 5.32 0.00 0.47 -0.49 121.76 123.16 3kw1 s ALA 106 Ca 0.05 0.16 0.04 0.00 0.00 0.00 0.00 51.96 52.21 3kw1 s ALA 106 Cb 0.05 -0.10 -0.04 0.00 0.00 0.00 0.00 23.12 23.03 3kw1 s ALA 106 CO -0.11 -0.03 -0.10 -3.38 0.00 0.00 0.00 175.76 172.14 3kw1 s HIS 107 N 0.06 1.03 -0.22 0.00 -3.43 -0.77 -1.45 115.29 110.52 3kw1 s HIS 107 Ca -0.00 -0.65 0.14 0.00 -0.80 0.00 0.00 55.06 53.75 3kw1 s HIS 107 Cb -0.01 -0.57 0.58 0.00 -1.43 0.00 0.00 32.58 31.15 3kw1 s HIS 107 CO -0.00 -0.01 1.50 -0.40 -2.00 0.00 0.00 174.74 173.83 3kw1 n ASP 108 N 0.61 3.94 0.00 7.38 5.68 -0.71 -0.35 116.55 133.09 3kw1 n ASP 108 Ca -0.16 -3.16 0.00 0.00 -0.50 0.00 0.00 54.79 50.97 3kw1 n ASP 108 Cb 0.58 -0.60 0.00 0.00 -1.14 0.00 0.00 41.12 39.96 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 -0.48 2.88 0.66 6.12 0.00 -1.24 -4.20 105.19 108.93 3kw1 n GLY 109 Ca 0.26 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.18 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 0.82 -4.21 1.61 0.31 -1.26 -5.08 118.33 108.53 3kw1 n VAL 110 Ca 0.00 -0.03 -0.17 0.00 -0.01 0.00 0.00 64.34 64.13 3kw1 n VAL 110 Cb 0.00 -1.72 -0.13 0.00 -0.91 0.00 0.00 33.84 31.08 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 -6.00 1.35 0.17 4.52 1.01 -1.26 -5.11 116.67 111.35 3kw1 s ASP 111 Ca -0.15 -0.49 -0.33 0.00 0.71 0.00 0.00 52.55 52.29 3kw1 s ASP 111 Cb 0.05 -0.05 -0.13 0.00 1.01 0.00 0.00 42.92 43.80 3kw1 s ASP 111 CO 0.19 -0.06 1.67 -0.62 0.21 0.00 0.00 175.17 176.56 3kw1 n GLU 112 N 1.71 2.47 -0.00 8.23 -0.58 -1.26 -1.74 120.64 129.46 3kw1 n GLU 112 Ca -0.20 0.89 0.05 0.00 -0.42 0.00 0.00 57.16 57.49 3kw1 n GLU 112 Cb 0.55 -2.71 -0.08 0.00 -0.57 0.00 0.00 31.44 28.63 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 3.79 0.00 0.00 -3.67 -5.35 -0.53 -4.06 119.36 109.54 3kw1 n ILE 113 Ca 0.17 -0.23 0.00 0.00 -0.27 0.00 0.00 62.75 62.41 3kw1 n ILE 113 Cb 0.32 0.33 0.00 0.00 -1.74 0.00 0.00 39.64 38.55 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 1.87 1.15 3.49 3.28 0.00 -1.08 0.11 105.19 114.01 3kw1 n GLY 114 Ca -0.02 -0.97 -0.11 0.00 0.00 0.00 0.00 46.02 44.93 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 -0.41 0.00 1.61 1.04 -1.20 -0.39 113.70 114.34 3kw1 s SER 115 Ca 0.00 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.20 3kw1 s SER 115 Cb 0.00 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.72 3kw1 s SER 115 CO 0.00 -1.03 0.00 0.61 0.98 0.00 0.00 173.24 173.80 3kw1 n GLY 116 N -0.36 -0.55 3.10 7.32 0.00 -0.53 -1.78 105.19 112.38 3kw1 n GLY 116 Ca -0.13 -0.62 -0.15 0.00 0.00 0.00 0.00 46.02 45.11 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 0.77 -0.02 2.61 -4.23 0.30 -1.67 115.64 109.40 3kw1 s THR 117 Ca 0.00 -1.11 0.02 0.00 -1.18 0.00 0.00 61.69 59.42 3kw1 s THR 117 Cb 0.00 -0.78 0.00 0.00 1.34 0.00 0.00 72.50 73.06 3kw1 s THR 117 CO 0.00 -0.28 -0.07 -2.28 -0.54 0.00 0.00 174.62 171.45 3kw1 s HIS 118 N -1.26 0.69 0.01 3.99 5.04 -0.19 -1.35 115.29 122.22 3kw1 s HIS 118 Ca -0.06 -0.15 0.07 0.00 -1.54 0.00 0.00 55.06 53.39 3kw1 s HIS 118 Cb -0.10 -0.49 -0.03 0.00 0.04 0.00 0.00 32.58 32.01 3kw1 s HIS 118 CO 0.01 -0.06 -0.22 -1.21 -2.34 0.00 0.00 174.74 170.92 3kw1 s GLU 119 N 0.10 2.09 0.12 2.88 2.02 -0.66 -0.17 118.70 125.08 3kw1 s GLU 119 Ca -0.01 -0.95 0.05 0.00 0.02 0.00 0.00 54.97 54.08 3kw1 s GLU 119 Cb -0.06 -2.12 -0.04 0.00 0.10 0.00 0.00 34.13 32.01 3kw1 s GLU 119 CO -0.00 0.55 -0.12 1.03 0.02 0.00 0.00 175.26 176.74 3kw1 s ARG 120 N -1.00 0.97 -0.10 1.61 0.52 0.38 -0.57 118.95 120.76 3kw1 s ARG 120 Ca 0.12 -1.22 0.03 0.00 -0.52 0.00 0.00 55.73 54.14 3kw1 s ARG 120 Cb -0.10 -0.76 -0.01 0.00 0.52 0.00 0.00 34.95 34.60 3kw1 s ARG 120 CO 0.02 0.14 -0.21 0.00 0.02 0.00 0.00 175.30 175.26 3kw1 s ALA 121 N -2.30 2.31 0.20 2.13 0.00 -0.56 -0.78 121.76 122.76 3kw1 s ALA 121 Ca 0.08 -0.97 -0.30 0.00 0.00 0.00 0.00 51.96 50.78 3kw1 s ALA 121 Cb -0.04 -0.90 -0.08 0.00 0.00 0.00 0.00 23.12 22.11 3kw1 s ALA 121 CO 0.02 0.32 1.16 0.08 0.00 0.00 0.00 175.76 177.34 3kw1 s VAL 122 N 0.18 3.62 0.12 0.00 1.01 -0.31 -1.29 120.40 123.72 3kw1 s VAL 122 Ca -0.12 1.41 0.08 0.00 0.00 0.00 0.00 61.98 63.35 3kw1 s VAL 122 Cb -0.16 -3.90 -0.04 0.00 0.00 0.00 0.00 36.38 32.28 3kw1 s VAL 122 CO 0.07 0.25 -0.20 0.27 0.00 0.00 0.00 175.10 175.49 3kw1 s ILE 123 N -0.29 1.70 -0.49 2.22 -4.36 0.36 -4.94 121.20 115.40 3kw1 s ILE 123 Ca 0.51 -1.63 -0.26 0.00 -0.26 0.00 0.00 60.65 59.00 3kw1 s ILE 123 Cb -0.32 -1.60 0.03 0.00 1.25 0.00 0.00 42.46 41.82 3kw1 s ILE 123 CO 0.37 -0.14 1.01 -2.28 0.24 0.00 0.00 174.94 174.14 3kw1 s HIS 124 N -1.42 2.84 0.19 1.37 2.46 -1.26 -1.14 115.29 118.32 3kw1 s HIS 124 Ca 0.08 0.39 -0.12 0.00 0.47 0.00 0.00 55.06 55.89 3kw1 s HIS 124 Cb -0.09 -4.16 0.17 0.00 -0.13 0.00 0.00 32.58 28.38 3kw1 s HIS 124 CO 0.05 -1.24 1.77 -0.07 -2.47 0.00 0.00 174.74 172.78 3kw1 h LEU 125 N 10.95 0.31 -0.39 8.88 3.38 -1.41 -0.99 115.31 136.03 3kw1 h LEU 125 Ca -0.24 0.04 -0.04 0.00 0.09 0.00 0.00 57.88 57.73 3kw1 h LEU 125 Cb 1.07 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.80 3kw1 h LEU 125 CO 1.08 0.21 0.08 -0.33 0.09 0.00 0.00 178.44 179.57 3kw1 h GLU 126 N 0.46 0.64 0.08 1.13 3.07 -1.93 -0.50 114.58 117.52 3kw1 h GLU 126 Ca 0.24 -0.16 -0.00 0.00 -0.50 0.00 0.00 59.36 58.94 3kw1 h GLU 126 Cb 0.21 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 28.04 3kw1 h GLU 126 CO -0.20 0.67 -0.04 -0.22 -1.40 0.00 0.00 179.01 177.82 3kw1 h LYS 127 N 0.49 -0.10 -0.17 2.33 3.64 -1.92 -2.33 116.57 118.52 3kw1 h LYS 127 Ca 0.12 0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.54 3kw1 h LYS 127 Cb 0.33 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.14 3kw1 h LYS 127 CO 0.00 -0.02 -0.03 0.35 -2.27 0.00 0.00 179.45 177.48 3kw1 h PHE 128 N -0.15 -0.07 -0.80 1.91 3.57 -1.11 -1.77 116.94 118.52 3kw1 h PHE 128 Ca -0.01 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.51 3kw1 h PHE 128 Cb 0.12 0.06 -0.04 0.00 2.79 0.00 0.00 35.95 38.88 3kw1 h PHE 128 CO -0.06 -0.06 0.53 -0.91 -2.23 0.00 0.00 178.31 175.58 3kw1 h ASN 129 N 0.01 0.91 0.04 0.41 2.35 -1.05 -0.48 115.58 117.77 3kw1 h ASN 129 Ca 0.08 -0.02 -0.00 0.00 -0.55 0.00 0.00 56.30 55.80 3kw1 h ASN 129 Cb 0.12 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.26 3kw1 h ASN 129 CO -0.16 0.66 -0.02 0.00 -1.65 0.00 0.00 177.43 176.26 3kw1 h ALA 130 N 1.50 -0.06 -0.50 -0.83 0.00 -1.16 -1.11 119.26 117.12 3kw1 h ALA 130 Ca 0.29 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.29 3kw1 h ALA 130 Cb -0.12 0.02 -0.10 0.00 0.00 0.00 0.00 17.79 17.59 3kw1 h ALA 130 CO -0.06 -0.53 -0.18 0.87 0.00 0.00 0.00 179.25 179.34 3kw1 h LYS 131 N -0.06 -0.06 -0.65 0.00 1.57 -0.98 -2.06 116.57 114.32 3kw1 h LYS 131 Ca -0.01 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 3kw1 h LYS 131 Cb 0.04 0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.34 3kw1 h LYS 131 CO 0.01 -0.04 0.30 0.28 -0.57 0.00 0.00 179.45 179.43 3kw1 h VAL 132 N -0.07 1.23 -0.91 0.50 2.07 -0.85 -2.29 116.25 115.93 3kw1 h VAL 132 Ca 0.24 -0.65 0.15 0.00 0.82 0.00 0.00 66.70 67.26 3kw1 h VAL 132 Cb 0.43 0.44 -0.09 0.00 -1.52 0.00 0.00 31.29 30.55 3kw1 h VAL 132 CO -0.55 0.26 0.51 0.03 0.02 0.00 0.00 177.57 177.84 3kw1 h ARG 133 N 0.90 0.70 0.00 1.57 2.47 -0.94 -1.47 114.38 117.61 3kw1 h ARG 133 Ca 0.22 -0.04 -0.02 0.00 -1.26 0.00 0.00 59.98 58.88 3kw1 h ARG 133 Cb 0.13 -0.16 -0.00 0.00 -1.65 0.00 0.00 29.97 28.29 3kw1 h ARG 133 CO -0.03 0.46 -0.09 -0.56 0.56 0.00 0.00 179.97 180.31 3kw1 h GLN 134 N 0.72 0.00 -0.03 0.04 3.07 -0.77 -2.15 115.11 115.99 3kw1 h GLN 134 Ca 0.49 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.23 3kw1 h GLN 134 Cb 0.67 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.23 3kw1 h GLN 134 CO -0.35 0.09 -0.10 0.36 0.09 0.00 0.00 178.83 178.93 3kw1 n LYS 135 N -3.49 2.05 -2.02 0.06 2.85 -0.82 -4.97 118.16 111.82 3kw1 n LYS 135 Ca -0.02 -1.67 -0.42 0.00 -1.05 0.00 0.00 58.31 55.15 3kw1 n LYS 135 Cb 0.24 -1.47 -0.03 0.00 -0.65 0.00 0.00 35.03 33.12 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 -2.10 3.13 -2.00 0.58 2.01 -0.62 -5.12 115.64 111.51 3kw1 s THR 136 Ca 0.27 0.66 0.09 0.00 0.31 0.00 0.00 61.69 63.02 3kw1 s THR 136 Cb 0.20 -3.42 0.26 0.00 0.01 0.00 0.00 72.50 69.54 3kw1 s THR 136 CO 0.36 0.01 0.99 -0.81 -0.69 0.00 0.00 174.62 174.48