#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 4.40 0.21 0.03 0.52 -1.26 -5.02 118.95 117.82 3kw1 s ARG 6 Ca 0.00 0.75 -0.32 0.00 -0.52 0.00 0.00 55.73 55.64 3kw1 s ARG 6 Cb 0.00 -3.43 -0.15 0.00 0.52 0.00 0.00 34.95 31.90 3kw1 s ARG 6 CO 0.00 0.13 1.28 0.28 0.02 0.00 0.00 175.30 177.01 3kw1 n VAL 7 N 3.59 0.93 0.00 3.52 0.31 -1.26 -2.57 118.33 122.85 3kw1 n VAL 7 Ca -0.03 -0.23 0.00 0.00 -0.01 0.00 0.00 64.34 64.06 3kw1 n VAL 7 Cb 0.51 -1.15 0.00 0.00 -0.91 0.00 0.00 33.84 32.30 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 2.08 2.61 3.76 2.92 0.00 -0.22 -5.00 105.19 111.34 3kw1 n GLY 8 Ca 0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.75 3kw1 n GLY 8 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kw1 s GLU 9 N -0.89 4.40 0.05 1.61 1.03 -1.06 -4.75 118.70 119.08 3kw1 s GLU 9 Ca 0.00 2.13 0.08 0.00 0.03 0.00 0.00 54.97 57.22 3kw1 s GLU 9 Cb 0.00 -3.11 -0.03 0.00 -0.80 0.00 0.00 34.13 30.19 3kw1 s GLU 9 CO 0.00 -0.15 -0.22 1.03 -1.33 0.00 0.00 175.26 174.59 3kw1 s ARG 10 N -1.41 1.93 0.06 -4.83 0.52 -1.26 -1.78 118.95 112.17 3kw1 s ARG 10 Ca 0.50 -1.05 0.09 0.00 -0.52 0.00 0.00 55.73 54.75 3kw1 s ARG 10 Cb -0.38 -2.09 -0.03 0.00 0.52 0.00 0.00 34.95 32.97 3kw1 s ARG 10 CO 0.48 0.52 -0.25 0.12 0.02 0.00 0.00 175.30 176.20 3kw1 s PHE 11 N -0.88 2.17 0.03 -0.53 2.19 0.70 -4.97 117.98 116.69 3kw1 s PHE 11 Ca 0.13 -0.40 0.03 0.00 0.33 0.00 0.00 56.93 57.03 3kw1 s PHE 11 Cb -0.10 -1.28 -0.02 0.00 -1.31 0.00 0.00 43.02 40.31 3kw1 s PHE 11 CO 0.04 0.14 -0.10 0.95 1.83 0.00 0.00 175.22 178.09 3kw1 s THR 12 N -0.84 0.73 -0.04 0.12 -4.23 -1.26 -0.71 115.64 109.40 3kw1 s THR 12 Ca 0.11 -0.91 -0.02 0.00 -1.18 0.00 0.00 61.69 59.69 3kw1 s THR 12 Cb -0.10 -0.71 0.03 0.00 1.34 0.00 0.00 72.50 73.06 3kw1 s THR 12 CO 0.02 -0.16 0.04 -2.28 -0.54 0.00 0.00 174.62 171.71 3kw1 s HIS 13 N -0.98 0.19 -0.12 3.99 2.46 -0.34 -4.97 115.29 115.52 3kw1 s HIS 13 Ca -0.04 0.15 -0.08 0.00 0.47 0.00 0.00 55.06 55.57 3kw1 s HIS 13 Cb -0.08 -0.52 -0.04 0.00 -0.13 0.00 0.00 32.58 31.80 3kw1 s HIS 13 CO 0.01 -0.21 0.16 -0.51 -2.47 0.00 0.00 174.74 171.72 3kw1 s ASP 14 N 2.00 6.40 -0.13 9.88 1.01 -1.26 -0.75 116.67 133.82 3kw1 s ASP 14 Ca 0.03 0.48 -0.04 0.00 0.71 0.00 0.00 52.55 53.73 3kw1 s ASP 14 Cb -0.12 -2.09 0.06 0.00 1.01 0.00 0.00 42.92 41.78 3kw1 s ASP 14 CO -0.03 0.37 0.22 0.12 0.21 0.00 0.00 175.17 176.05 3kw1 s PHE 15 N -0.83 -0.30 -0.01 4.23 5.36 0.14 -4.97 117.98 121.59 3kw1 s PHE 15 Ca 0.15 0.67 -0.29 0.00 -0.96 0.00 0.00 56.93 56.50 3kw1 s PHE 15 Cb -0.12 -0.19 -0.03 0.00 -0.34 0.00 0.00 43.02 42.34 3kw1 s PHE 15 CO 0.04 -0.38 0.96 0.08 -1.46 0.00 0.00 175.22 174.45 3kw1 s VAL 16 N 2.35 4.88 -0.29 3.12 1.01 -1.26 0.00 120.40 130.21 3kw1 s VAL 16 Ca 0.03 2.00 -0.29 0.00 0.00 0.00 0.00 61.98 63.72 3kw1 s VAL 16 Cb -0.13 -4.29 0.01 0.00 0.00 0.00 0.00 36.38 31.97 3kw1 s VAL 16 CO -0.08 0.16 1.09 -0.69 0.00 0.00 0.00 175.10 175.57 3kw1 s VAL 17 N 1.07 4.51 0.80 2.92 1.01 -0.08 -4.91 120.40 125.73 3kw1 s VAL 17 Ca 0.50 1.77 -0.12 0.00 0.00 0.00 0.00 61.98 64.13 3kw1 s VAL 17 Cb -0.20 -4.36 0.07 0.00 0.00 0.00 0.00 36.38 31.89 3kw1 s VAL 17 CO 0.26 -0.41 1.14 -2.16 0.00 0.00 0.00 175.10 173.93 3kw1 s PRO 18 N 3.58 2.02 0.55 2.72 0.04 -1.26 0.19 135.00 142.84 3kw1 s PRO 18 Ca 0.46 0.33 0.32 0.00 0.04 0.00 0.00 61.00 62.15 3kw1 s PRO 18 Cb -0.13 -1.94 1.57 0.00 0.04 0.00 0.00 34.50 34.04 3kw1 s PRO 18 CO 0.14 -1.60 2.08 -1.35 0.04 0.00 0.00 177.00 176.31 3kw1 h PRO 19 N -1.06 0.00 -0.93 0.56 0.11 -1.95 -3.05 132.00 125.67 3kw1 h PRO 19 Ca -0.47 0.00 -0.16 0.00 0.11 0.00 0.00 66.00 65.48 3kw1 h PRO 19 Cb 1.30 0.00 -0.10 0.00 0.11 0.00 0.00 31.00 32.31 3kw1 h PRO 19 CO 0.63 0.08 0.21 -2.39 -0.21 0.00 0.00 178.00 176.32 3kw1 n HIS 20 N -3.36 1.32 -1.84 0.65 1.44 -1.26 -3.96 115.22 108.22 3kw1 n HIS 20 Ca -0.01 -0.87 -0.04 0.00 -2.01 0.00 0.00 57.72 54.78 3kw1 n HIS 20 Cb 0.24 -0.49 0.13 0.00 0.12 0.00 0.00 29.99 29.99 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 -0.09 2.18 -2.77 -1.40 4.76 -1.16 -4.78 118.16 114.91 3kw1 n LYS 21 Ca 0.24 -3.53 -0.20 0.00 -2.87 0.00 0.00 58.31 51.95 3kw1 n LYS 21 Cb 0.94 -1.75 0.03 0.00 -1.84 0.00 0.00 35.03 32.42 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 -3.53 2.85 0.31 -0.18 -4.23 -1.25 -2.35 115.64 107.25 3kw1 s THR 22 Ca 0.42 -0.75 0.02 0.00 -1.18 0.00 0.00 61.69 60.19 3kw1 s THR 22 Cb 0.38 -3.03 0.29 0.00 1.34 0.00 0.00 72.50 71.48 3kw1 s THR 22 CO -0.04 -0.02 1.89 -0.37 -0.54 0.00 0.00 174.62 175.55 3kw1 h VAL 23 N 0.26 1.01 -0.05 2.29 -1.51 -1.79 -0.40 116.25 116.05 3kw1 h VAL 23 Ca -0.42 -0.33 0.02 0.00 -1.23 0.00 0.00 66.70 64.73 3kw1 h VAL 23 Cb 1.29 -0.05 -0.00 0.00 -2.13 0.00 0.00 31.29 30.40 3kw1 h VAL 23 CO 0.50 0.18 0.06 0.08 -1.23 0.00 0.00 177.57 177.16 3kw1 h ARG 24 N 0.97 0.00 0.00 5.19 0.11 -1.87 -2.68 114.38 116.10 3kw1 h ARG 24 Ca 0.41 0.00 -0.15 0.00 0.10 0.00 0.00 59.98 60.34 3kw1 h ARG 24 Cb 0.32 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.37 3kw1 h ARG 24 CO -0.17 0.00 -1.05 0.45 0.10 0.00 0.00 179.97 179.30 3kw1 h HIS 25 N 0.00 0.00 -0.12 4.08 3.86 -1.38 -2.91 115.15 118.67 3kw1 h HIS 25 Ca 0.03 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 3kw1 h HIS 25 Cb 0.14 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.60 3kw1 h HIS 25 CO 0.00 0.59 0.08 1.25 0.86 0.00 0.00 177.93 180.71 3kw1 h LEU 26 N 0.00 0.14 -6.62 2.43 5.85 -1.11 -3.36 115.31 112.64 3kw1 h LEU 26 Ca -0.10 -0.01 -0.60 0.00 0.84 0.00 0.00 57.88 58.02 3kw1 h LEU 26 Cb 1.54 -0.03 -0.40 0.00 0.37 0.00 0.00 40.66 42.13 3kw1 h LEU 26 CO 0.06 0.10 -0.75 -1.22 -0.34 0.00 0.00 178.44 176.29 3kw1 n TYR 27 N -5.01 1.70 0.33 1.25 4.01 -1.22 -4.94 117.16 113.28 3kw1 n TYR 27 Ca -0.05 -3.91 0.22 0.00 -0.16 0.00 0.00 57.90 54.00 3kw1 n TYR 27 Cb 0.03 -0.32 1.13 0.00 -0.31 0.00 0.00 39.34 39.87 3kw1 n TYR 27 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 3kw1 h PRO 28 N 5.13 0.00 0.00 -0.72 0.11 -1.67 -0.98 132.00 133.86 3kw1 h PRO 28 Ca 0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.30 3kw1 h PRO 28 Cb 0.80 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.91 3kw1 h PRO 28 CO 0.61 0.00 0.00 -0.85 -0.21 0.00 0.00 178.00 177.55 3kw1 n GLU 29 N -3.11 0.73 -3.44 1.05 0.00 -1.26 -4.72 120.64 109.90 3kw1 n GLU 29 Ca -0.02 0.01 -0.42 0.00 0.00 0.00 0.00 57.16 56.73 3kw1 n GLU 29 Cb 0.11 -1.50 -0.10 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 -2.10 6.13 0.53 -1.84 0.15 -0.38 -4.93 113.70 111.25 3kw1 s SER 30 Ca 0.36 -0.64 0.31 0.00 0.70 0.00 0.00 55.95 56.69 3kw1 s SER 30 Cb 0.18 -2.17 1.32 0.00 -1.71 0.00 0.00 66.02 63.64 3kw1 s SER 30 CO 0.32 -0.41 1.98 1.55 1.20 0.00 0.00 173.24 177.87 3kw1 h PRO 31 N 8.59 0.00 0.00 5.44 0.14 -1.88 -2.82 132.00 141.48 3kw1 h PRO 31 Ca -0.28 0.00 -0.03 0.00 0.14 0.00 0.00 66.00 65.83 3kw1 h PRO 31 Cb 1.13 0.00 -0.00 0.00 0.14 0.00 0.00 31.00 32.27 3kw1 h PRO 31 CO 0.71 0.08 -0.15 0.93 0.14 0.00 0.00 178.00 179.71 3kw1 h GLU 32 N 0.00 0.00 -0.01 0.86 3.07 -1.95 -2.85 114.58 113.70 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 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.43 3kw1 h GLU 32 CO 0.01 0.15 -0.68 1.19 -1.40 0.00 0.00 179.01 178.28 3kw1 n PHE 33 N -3.27 0.00 -0.15 4.33 0.99 -1.08 -4.59 117.46 113.69 3kw1 n PHE 33 Ca 0.01 0.00 0.16 0.00 -0.00 0.00 0.00 57.45 57.62 3kw1 n PHE 33 Cb 0.42 -0.04 0.53 0.00 -1.00 0.00 0.00 39.48 39.38 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 3.38 2.17 -0.25 4.37 0.00 -1.27 -2.00 119.26 125.65 3kw1 h ALA 34 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kw1 h ALA 34 Cb 0.59 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3kw1 h ALA 34 CO 0.00 -0.37 0.00 0.39 0.00 0.00 0.00 179.25 179.27 3kw1 n GLU 35 N -4.47 2.02 -1.26 0.00 1.02 -1.26 -4.96 120.64 111.72 3kw1 n GLU 35 Ca 0.14 -1.89 -0.35 0.00 -0.02 0.00 0.00 57.16 55.04 3kw1 n GLU 35 Cb 0.55 -1.36 0.10 0.00 -0.02 0.00 0.00 31.44 30.71 3kw1 n GLU 35 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3kw1 n PHE 36 N 1.00 0.83 -1.38 -0.32 0.99 -0.75 -4.94 117.46 112.89 3kw1 n PHE 36 Ca 0.13 0.39 -0.37 0.00 -0.00 0.00 0.00 57.45 57.61 3kw1 n PHE 36 Cb 0.47 -2.08 0.06 0.00 -1.00 0.00 0.00 39.48 36.93 3kw1 n PHE 36 CO 0.00 0.00 0.00 -2.30 -0.00 0.00 0.00 176.76 174.46 3kw1 n PRO 37 N -2.32 0.48 -2.38 -1.08 -0.01 -1.26 -4.87 135.00 123.56 3kw1 n PRO 37 Ca 0.13 0.21 -0.43 0.00 -0.01 0.00 0.00 63.50 63.40 3kw1 n PRO 37 Cb 0.50 -1.95 0.00 0.00 -0.01 0.00 0.00 33.50 32.04 3kw1 n PRO 37 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 175.50 175.88 3kw1 n GLU 38 N -0.92 3.45 -4.26 -0.52 -0.58 -1.26 -4.55 120.64 112.00 3kw1 n GLU 38 Ca 0.12 -3.45 -0.16 0.00 -0.42 0.00 0.00 57.16 53.25 3kw1 n GLU 38 Cb 0.49 -3.03 -0.10 0.00 -0.57 0.00 0.00 31.44 28.23 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 1.18 1.28 0.10 2.62 -7.23 -1.26 -4.36 120.40 112.73 3kw1 s VAL 39 Ca 0.42 -1.99 -0.32 0.00 -1.81 0.00 0.00 61.98 58.28 3kw1 s VAL 39 Cb 0.08 -1.79 -0.11 0.00 0.56 0.00 0.00 36.38 35.12 3kw1 s VAL 39 CO -0.01 -0.65 1.82 0.33 -0.31 0.00 0.00 175.10 176.28 3kw1 n PHE 40 N -0.04 2.54 -2.70 2.82 -0.00 -0.14 -3.27 117.46 116.66 3kw1 n PHE 40 Ca -0.11 -0.08 -0.33 0.00 -0.00 0.00 0.00 57.45 56.92 3kw1 n PHE 40 Cb 0.60 -2.70 -0.06 0.00 -0.00 0.00 0.00 39.48 37.32 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 2.72 3.01 0.19 3.13 0.00 -0.99 -4.76 121.76 125.06 3kw1 s ALA 41 Ca 0.83 0.41 -0.10 0.00 0.00 0.00 0.00 51.96 53.10 3kw1 s ALA 41 Cb -0.53 -3.17 0.12 0.00 0.00 0.00 0.00 23.12 19.54 3kw1 s ALA 41 CO 0.39 -0.01 1.78 1.15 0.00 0.00 0.00 175.76 179.07 3kw1 h THR 42 N 1.70 1.23 -0.66 0.00 2.02 -1.93 -0.41 112.91 114.86 3kw1 h THR 42 Ca -0.49 -0.67 0.06 0.00 0.77 0.00 0.00 66.41 66.08 3kw1 h THR 42 Cb 1.19 0.37 -0.05 0.00 -1.74 0.00 0.00 68.15 67.92 3kw1 h THR 42 CO 0.61 0.28 0.37 1.23 0.37 0.00 0.00 175.52 178.37 3kw1 h GLY 43 N 0.99 0.97 1.46 2.16 0.00 -1.98 0.12 103.07 106.79 3kw1 h GLY 43 Ca 0.24 -0.26 -0.11 0.00 0.00 0.00 0.00 47.33 47.20 3kw1 h GLY 43 CO -0.03 0.16 -0.25 0.74 0.00 0.00 0.00 176.54 177.16 3kw1 h PHE 44 N 0.69 0.70 -0.46 5.60 0.04 -1.81 -1.74 116.94 119.96 3kw1 h PHE 44 Ca 0.29 -0.16 -0.06 0.00 2.80 0.00 0.00 57.97 60.85 3kw1 h PHE 44 Cb 0.17 -0.17 -0.02 0.00 2.20 0.00 0.00 35.95 38.14 3kw1 h PHE 44 CO -0.08 0.81 0.05 1.98 -0.60 0.00 0.00 178.31 180.48 3kw1 h MET 45 N 0.54 0.78 -0.34 1.51 4.05 -0.64 -0.90 114.93 119.92 3kw1 h MET 45 Ca 0.07 -0.22 0.02 0.00 -0.28 0.00 0.00 59.70 59.29 3kw1 h MET 45 Cb 0.72 -0.08 -0.02 0.00 -0.80 0.00 0.00 31.60 31.41 3kw1 h MET 45 CO 0.06 0.81 0.20 0.28 0.23 0.00 0.00 176.91 178.48 3kw1 h VAL 46 N 0.64 1.03 -0.90 -5.77 2.07 -0.65 -1.34 116.25 111.34 3kw1 h VAL 46 Ca 0.14 -0.14 0.09 0.00 0.82 0.00 0.00 66.70 67.61 3kw1 h VAL 46 Cb 0.42 0.59 -0.07 0.00 -1.52 0.00 0.00 31.29 30.71 3kw1 h VAL 46 CO 0.01 0.07 0.55 1.23 0.02 0.00 0.00 177.57 179.45 3kw1 h GLY 47 N 0.40 1.40 1.71 2.17 0.00 -0.98 -0.11 103.07 107.66 3kw1 h GLY 47 Ca 0.14 -0.38 -0.14 0.00 0.00 0.00 0.00 47.33 46.95 3kw1 h GLY 47 CO -0.07 0.19 -0.55 -2.00 0.00 0.00 0.00 176.54 174.11 3kw1 h LEU 48 N 0.93 0.34 -0.49 3.11 5.85 -0.80 -1.36 115.31 122.89 3kw1 h LEU 48 Ca 0.42 -0.18 -0.14 0.00 0.84 0.00 0.00 57.88 58.82 3kw1 h LEU 48 Cb 0.32 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 3kw1 h LEU 48 CO -0.23 0.82 -0.32 0.24 -0.34 0.00 0.00 178.44 178.62 3kw1 h MET 49 N 0.24 0.90 -0.71 1.25 2.86 -0.33 -1.63 114.93 117.51 3kw1 h MET 49 Ca 0.00 -0.43 -0.04 0.00 -2.06 0.00 0.00 59.70 57.17 3kw1 h MET 49 Cb 1.04 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.66 3kw1 h MET 49 CO 0.09 1.08 0.28 0.93 1.06 0.00 0.00 176.91 180.35 3kw1 h GLU 50 N 0.76 1.04 -0.25 1.72 5.08 -0.95 -2.53 114.58 119.44 3kw1 h GLU 50 Ca 0.08 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 3kw1 h GLU 50 Cb 0.89 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 3kw1 h GLU 50 CO 0.08 0.85 0.11 2.35 -1.00 0.00 0.00 179.01 181.40 3kw1 h TRP 51 N 1.02 0.38 -0.35 4.33 7.01 -1.04 0.16 115.95 127.46 3kw1 h TRP 51 Ca 0.24 -0.02 0.07 0.00 2.11 0.00 0.00 58.89 61.28 3kw1 h TRP 51 Cb 0.20 -0.11 -0.06 0.00 -2.10 0.00 0.00 29.16 27.08 3kw1 h TRP 51 CO 0.02 0.38 -0.04 0.00 -2.79 0.00 0.00 178.44 176.01 3kw1 h ALA 52 N 0.96 0.28 -0.46 2.65 0.00 -1.16 -1.98 119.26 119.55 3kw1 h ALA 52 Ca 0.09 0.12 -0.10 0.00 0.00 0.00 0.00 54.91 55.01 3kw1 h ALA 52 Cb 0.15 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 3kw1 h ALA 52 CO -0.01 -0.43 -0.11 0.00 0.00 0.00 0.00 179.25 178.70 3kw1 h VAL 54 N 0.76 1.26 -0.30 0.00 2.07 -0.44 -1.96 116.25 117.64 3kw1 h VAL 54 Ca 0.12 -0.91 -0.16 0.00 0.82 0.00 0.00 66.70 66.58 3kw1 h VAL 54 Cb 0.62 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 3kw1 h VAL 54 CO 0.04 0.36 -0.44 0.03 0.02 0.00 0.00 177.57 177.57 3kw1 h ARG 55 N 1.08 0.76 -0.16 1.57 3.08 -1.13 -2.06 114.38 117.52 3kw1 h ARG 55 Ca 0.24 -0.42 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 3kw1 h ARG 55 Cb 0.31 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 3kw1 h ARG 55 CO -0.01 1.05 -0.05 0.00 -1.07 0.00 0.00 179.97 179.89 3kw1 h ALA 56 N 0.88 1.62 0.00 0.04 0.00 -0.99 -3.13 119.26 117.69 3kw1 h ALA 56 Ca 0.04 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 3kw1 h ALA 56 Cb 1.01 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.71 3kw1 h ALA 56 CO 0.10 0.28 -0.75 0.52 0.00 0.00 0.00 179.25 179.40 3kw1 h MET 57 N 0.23 0.00 -0.36 0.00 2.86 -1.06 -3.39 114.93 113.20 3kw1 h MET 57 Ca 0.05 0.00 0.08 0.00 -2.06 0.00 0.00 59.70 57.77 3kw1 h MET 57 Cb 0.25 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 31.82 3kw1 h MET 57 CO 0.01 0.13 -0.22 0.00 1.06 0.00 0.00 176.91 177.89 3kw1 h ALA 58 N 1.81 0.01 0.00 6.32 0.00 -1.32 -0.91 119.26 125.18 3kw1 h ALA 58 Ca -0.03 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kw1 h ALA 58 Cb 1.17 0.51 0.00 0.00 0.00 0.00 0.00 17.79 19.47 3kw1 h ALA 58 CO 0.02 -0.60 0.00 -2.30 0.00 0.00 0.00 179.25 176.36 3kw1 n PRO 59 N -5.38 0.00 -0.07 0.00 -0.02 -1.26 -2.36 135.00 125.91 3kw1 n PRO 59 Ca 0.01 0.44 0.05 0.00 -2.02 0.00 0.00 63.50 61.99 3kw1 n PRO 59 Cb 0.29 -1.50 0.09 0.00 -0.02 0.00 0.00 33.50 32.36 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 -1.46 0.20 -3.41 6.00 4.01 -0.35 -4.98 117.16 117.17 3kw1 n TYR 60 Ca 0.00 -0.23 -0.37 0.00 -0.16 0.00 0.00 57.90 57.14 3kw1 n TYR 60 Cb 0.01 -0.01 -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 -0.91 4.42 0.57 7.72 1.43 -0.99 -5.05 118.68 125.86 3kw1 s LEU 61 Ca 0.16 1.05 -0.17 0.00 -1.03 0.00 0.00 54.13 54.14 3kw1 s LEU 61 Cb 0.10 -2.97 -0.05 0.00 0.03 0.00 0.00 46.19 43.30 3kw1 s LEU 61 CO 0.13 0.21 1.06 -1.61 0.23 0.00 0.00 176.35 176.37 3kw1 s GLU 62 N -1.53 3.43 0.44 1.70 0.41 -1.26 -4.95 118.70 116.93 3kw1 s GLU 62 Ca 0.32 1.25 -0.25 0.00 -0.41 0.00 0.00 54.97 55.87 3kw1 s GLU 62 Cb -0.16 -2.05 -0.08 0.00 -1.78 0.00 0.00 34.13 30.06 3kw1 s GLU 62 CO 0.17 -0.73 1.36 -2.14 -0.49 0.00 0.00 175.26 173.44 3kw1 s PRO 63 N -3.86 3.75 0.00 0.39 0.02 -1.26 -1.59 135.00 132.45 3kw1 s PRO 63 Ca 0.65 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.95 3kw1 s PRO 63 Cb -0.16 -2.65 0.00 0.00 0.02 0.00 0.00 34.50 31.70 3kw1 s PRO 63 CO 0.33 -0.71 0.00 0.41 -0.33 0.00 0.00 177.00 176.70 3kw1 n GLY 64 N 0.62 3.33 3.81 0.52 0.00 -1.26 -5.04 105.19 107.17 3kw1 n GLY 64 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.69 4.21 0.00 1.61 2.02 -0.62 0.16 118.70 125.40 3kw1 s GLU 65 Ca 0.00 0.76 0.00 0.00 0.02 0.00 0.00 54.97 55.75 3kw1 s GLU 65 Cb 0.00 -3.18 0.00 0.00 0.10 0.00 0.00 34.13 31.05 3kw1 s GLU 65 CO 0.00 0.60 0.00 0.41 0.02 0.00 0.00 175.26 176.29 3kw1 n GLY 66 N 1.54 5.76 3.36 -1.39 0.00 -0.73 -4.81 105.19 108.92 3kw1 n GLY 66 Ca -0.09 -1.55 -0.10 0.00 0.00 0.00 0.00 46.02 44.29 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 -0.05 0.07 1.61 1.04 -1.26 -1.18 113.70 114.92 3kw1 s SER 67 Ca 0.00 -0.66 0.04 0.00 0.48 0.00 0.00 55.95 55.81 3kw1 s SER 67 Cb 0.00 0.46 -0.03 0.00 0.10 0.00 0.00 66.02 66.55 3kw1 s SER 67 CO 0.00 -0.90 -0.12 -0.76 0.98 0.00 0.00 173.24 172.44 3kw1 s LEU 68 N -2.90 2.28 0.17 2.42 1.43 -0.37 -4.92 118.68 116.78 3kw1 s LEU 68 Ca 0.11 -0.62 -0.30 0.00 -1.03 0.00 0.00 54.13 52.30 3kw1 s LEU 68 Cb 0.02 -0.39 -0.08 0.00 0.03 0.00 0.00 46.19 45.78 3kw1 s LEU 68 CO -0.04 -0.13 1.16 -0.83 0.23 0.00 0.00 176.35 176.73 3kw1 s GLY 69 N -1.76 2.73 -0.01 -3.19 0.00 -1.26 -1.18 107.32 102.64 3kw1 s GLY 69 Ca -0.04 0.89 0.07 0.00 0.00 0.00 0.00 44.72 45.64 3kw1 s GLY 69 CO 0.01 1.79 0.19 -1.30 0.00 0.00 0.00 173.10 173.79 3kw1 n THR 70 N 2.55 0.00 -3.61 0.90 -2.24 -0.45 -4.89 114.28 106.54 3kw1 n THR 70 Ca 0.04 -0.20 -0.15 0.00 -2.27 0.00 0.00 64.05 61.47 3kw1 n THR 70 Cb 0.45 0.45 -0.07 0.00 -2.10 0.00 0.00 70.33 69.06 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 -2.37 -1.59 -0.02 6.98 0.00 -1.18 -4.94 121.76 118.64 3kw1 s ALA 71 Ca -0.02 1.49 0.04 0.00 0.00 0.00 0.00 51.96 53.47 3kw1 s ALA 71 Cb 0.05 -0.54 -0.01 0.00 0.00 0.00 0.00 23.12 22.62 3kw1 s ALA 71 CO 0.31 -0.33 -0.14 -1.50 0.00 0.00 0.00 175.76 174.10 3kw1 s ILE 72 N -0.42 1.11 -0.32 0.00 1.10 -1.26 -0.99 121.20 120.42 3kw1 s ILE 72 Ca -0.06 -0.58 -0.01 0.00 -0.51 0.00 0.00 60.65 59.49 3kw1 s ILE 72 Cb -0.03 -0.94 0.13 0.00 0.15 0.00 0.00 42.46 41.77 3kw1 s ILE 72 CO 0.05 0.32 0.21 0.00 -2.11 0.00 0.00 174.94 173.41 3kw1 s VAL 74 N 1.65 0.53 0.13 0.00 -7.23 -1.26 -1.85 120.40 112.36 3kw1 s VAL 74 Ca 0.13 -1.78 0.02 0.00 -1.81 0.00 0.00 61.98 58.54 3kw1 s VAL 74 Cb -0.18 -1.48 -0.04 0.00 0.56 0.00 0.00 36.38 35.24 3kw1 s VAL 74 CO -0.18 -0.85 0.25 0.42 -0.31 0.00 0.00 175.10 174.44 3kw1 s THR 75 N -3.41 5.28 -0.38 5.32 -4.23 -0.59 -4.93 115.64 112.70 3kw1 s THR 75 Ca 0.07 -0.63 0.01 0.00 -1.18 0.00 0.00 61.69 59.96 3kw1 s THR 75 Cb 0.04 -3.68 0.11 0.00 1.34 0.00 0.00 72.50 70.32 3kw1 s THR 75 CO -0.06 -0.03 0.15 -2.28 -0.54 0.00 0.00 174.62 171.86 3kw1 s HIS 76 N -1.68 2.31 -0.78 3.99 2.46 -1.26 -2.96 115.29 117.37 3kw1 s HIS 76 Ca 0.34 -2.33 0.13 0.00 0.47 0.00 0.00 55.06 53.68 3kw1 s HIS 76 Cb -0.12 -2.09 -0.11 0.00 -0.13 0.00 0.00 32.58 30.13 3kw1 s HIS 76 CO 0.28 -0.85 0.61 0.25 -2.47 0.00 0.00 174.74 172.56 3kw1 n THR 77 N 4.15 0.00 -3.85 0.89 -2.24 -0.14 -4.97 114.28 108.12 3kw1 n THR 77 Ca 0.03 -0.23 -0.11 0.00 -2.27 0.00 0.00 64.05 61.47 3kw1 n THR 77 Cb 0.39 1.04 -0.09 0.00 -2.10 0.00 0.00 70.33 69.56 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 -2.12 -0.40 0.11 6.98 0.00 -1.24 -4.98 121.76 120.11 3kw1 s ALA 78 Ca 0.07 -0.10 -0.06 0.00 0.00 0.00 0.00 51.96 51.86 3kw1 s ALA 78 Cb 0.10 0.14 -0.05 0.00 0.00 0.00 0.00 23.12 23.31 3kw1 s ALA 78 CO 0.50 -0.25 0.36 0.00 0.00 0.00 0.00 175.76 176.38 3kw1 s ALA 79 N -1.62 3.79 -0.16 0.00 0.00 -1.26 -4.81 121.76 117.69 3kw1 s ALA 79 Ca -0.13 -0.53 -0.01 0.00 0.00 0.00 0.00 51.96 51.30 3kw1 s ALA 79 Cb -0.06 -2.15 0.04 0.00 0.00 0.00 0.00 23.12 20.96 3kw1 s ALA 79 CO 0.01 0.65 -0.04 0.99 0.00 0.00 0.00 175.76 177.36 3kw1 s THR 80 N -1.55 1.05 0.88 0.00 2.01 -1.26 -5.02 115.64 111.75 3kw1 s THR 80 Ca 0.37 -0.60 -0.12 0.00 0.31 0.00 0.00 61.69 61.66 3kw1 s THR 80 Cb -0.13 -1.24 0.12 0.00 0.01 0.00 0.00 72.50 71.26 3kw1 s THR 80 CO 0.22 0.11 1.10 -2.16 -0.69 0.00 0.00 174.62 173.20 3kw1 s PRO 81 N 1.66 1.37 0.72 4.92 0.04 -1.26 -0.97 135.00 141.48 3kw1 s PRO 81 Ca 0.01 0.66 -0.16 0.00 0.04 0.00 0.00 61.00 61.55 3kw1 s PRO 81 Cb -0.15 -1.83 0.03 0.00 0.04 0.00 0.00 34.50 32.59 3kw1 s PRO 81 CO -0.08 -2.12 1.25 -2.14 0.04 0.00 0.00 177.00 173.95 3kw1 s PRO 82 N -5.05 2.13 0.00 0.56 0.02 -1.26 -3.41 135.00 127.99 3kw1 s PRO 82 Ca 0.63 1.91 0.00 0.00 0.02 0.00 0.00 61.00 63.56 3kw1 s PRO 82 Cb -0.17 -1.81 0.00 0.00 0.02 0.00 0.00 34.50 32.54 3kw1 s PRO 82 CO 0.56 -1.88 0.00 0.41 -0.33 0.00 0.00 177.00 175.76 3kw1 n GLY 83 N 0.69 2.91 3.78 0.52 0.00 0.13 -4.97 105.19 108.25 3kw1 n GLY 83 Ca 0.15 -0.62 -0.35 0.00 0.00 0.00 0.00 46.02 45.20 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 3.78 -0.36 0.99 1.02 -1.22 -4.64 118.68 118.25 3kw1 s LEU 84 Ca 0.00 2.15 -0.23 0.00 0.02 0.00 0.00 54.13 56.08 3kw1 s LEU 84 Cb 0.00 -4.55 0.01 0.00 0.02 0.00 0.00 46.19 41.67 3kw1 s LEU 84 CO 0.00 -1.14 0.75 -0.89 0.02 0.00 0.00 176.35 175.10 3kw1 s THR 85 N -1.78 4.77 -0.22 5.49 2.01 -1.26 -0.90 115.64 123.74 3kw1 s THR 85 Ca 0.71 0.83 -0.17 0.00 0.31 0.00 0.00 61.69 63.38 3kw1 s THR 85 Cb -0.23 -4.18 -0.03 0.00 0.01 0.00 0.00 72.50 68.06 3kw1 s THR 85 CO 0.27 -0.41 0.45 -0.69 -0.69 0.00 0.00 174.62 173.54 3kw1 s VAL 86 N 3.02 5.15 -0.23 3.82 1.01 0.10 -3.56 120.40 129.71 3kw1 s VAL 86 Ca 0.30 0.78 -0.08 0.00 0.00 0.00 0.00 61.98 62.98 3kw1 s VAL 86 Cb -0.13 -3.77 -0.04 0.00 0.00 0.00 0.00 36.38 32.44 3kw1 s VAL 86 CO 0.16 0.19 0.08 -0.89 0.00 0.00 0.00 175.10 174.64 3kw1 s THR 87 N 1.69 4.66 -0.21 3.92 2.01 -0.32 0.26 115.64 127.66 3kw1 s THR 87 Ca 0.20 -0.06 -0.06 0.00 0.31 0.00 0.00 61.69 62.07 3kw1 s THR 87 Cb -0.15 -3.15 -0.03 0.00 0.01 0.00 0.00 72.50 69.18 3kw1 s THR 87 CO 0.09 0.38 0.04 -0.69 -0.69 0.00 0.00 174.62 173.74 3kw1 s VAL 88 N 1.11 4.28 -0.18 3.82 1.01 0.07 -1.39 120.40 129.13 3kw1 s VAL 88 Ca 0.05 -0.20 -0.08 0.00 0.00 0.00 0.00 61.98 61.75 3kw1 s VAL 88 Cb -0.14 -2.95 -0.04 0.00 0.00 0.00 0.00 36.38 33.24 3kw1 s VAL 88 CO 0.04 0.41 0.08 -0.89 0.00 0.00 0.00 175.10 174.73 3kw1 s THR 89 N 0.99 4.93 -0.15 3.92 2.01 -0.24 -1.20 115.64 125.90 3kw1 s THR 89 Ca 0.03 0.01 0.01 0.00 0.31 0.00 0.00 61.69 62.05 3kw1 s THR 89 Cb -0.14 -3.22 0.02 0.00 0.01 0.00 0.00 72.50 69.17 3kw1 s THR 89 CO 0.02 0.47 -0.16 0.00 -0.69 0.00 0.00 174.62 174.26 3kw1 s ALA 90 N 0.24 2.00 -0.14 7.40 0.00 0.12 -1.77 121.76 129.61 3kw1 s ALA 90 Ca 0.05 -0.99 0.02 0.00 0.00 0.00 0.00 51.96 51.04 3kw1 s ALA 90 Cb -0.12 -1.07 0.01 0.00 0.00 0.00 0.00 23.12 21.94 3kw1 s ALA 90 CO -0.00 -0.33 -0.21 -2.00 0.00 0.00 0.00 175.76 173.23 3kw1 s GLU 91 N 1.35 3.07 0.03 0.00 2.12 -0.28 -0.21 118.70 124.78 3kw1 s GLU 91 Ca 0.03 -0.83 -0.30 0.00 0.36 0.00 0.00 54.97 54.23 3kw1 s GLU 91 Cb -0.13 -2.46 -0.06 0.00 0.26 0.00 0.00 34.13 31.73 3kw1 s GLU 91 CO -0.10 0.02 1.45 -1.17 -0.54 0.00 0.00 175.26 174.92 3kw1 s LEU 92 N 0.75 4.33 -0.21 2.70 2.96 -0.74 -0.57 118.68 127.90 3kw1 s LEU 92 Ca -0.08 2.21 0.11 0.00 -0.22 0.00 0.00 54.13 56.15 3kw1 s LEU 92 Cb -0.16 -3.56 -0.22 0.00 0.50 0.00 0.00 46.19 42.75 3kw1 s LEU 92 CO -0.00 -0.74 -0.01 0.54 -1.32 0.00 0.00 176.35 174.82 3kw1 n ARG 93 N 5.23 0.67 -3.63 1.98 1.74 0.05 -1.06 116.66 121.64 3kw1 n ARG 93 Ca 0.13 0.07 -0.13 0.00 -0.77 0.00 0.00 57.85 57.15 3kw1 n ARG 93 Cb 0.43 -1.54 -0.07 0.00 -1.02 0.00 0.00 32.46 30.26 3kw1 n ARG 93 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 3kw1 s SER 94 N -5.93 -0.78 -0.22 0.55 0.15 -1.15 -4.86 113.70 101.47 3kw1 s SER 94 Ca -0.19 1.46 0.01 0.00 0.70 0.00 0.00 55.95 57.93 3kw1 s SER 94 Cb 0.07 1.46 0.05 0.00 -1.71 0.00 0.00 66.02 65.89 3kw1 s SER 94 CO 0.74 -0.25 -0.09 -0.69 1.20 0.00 0.00 173.24 174.16 3kw1 s VAL 95 N 0.57 1.65 -0.41 4.45 1.01 -1.26 -1.70 120.40 124.71 3kw1 s VAL 95 Ca -0.02 -1.14 0.02 0.00 0.00 0.00 0.00 61.98 60.84 3kw1 s VAL 95 Cb -0.05 -1.80 0.12 0.00 0.00 0.00 0.00 36.38 34.66 3kw1 s VAL 95 CO -0.02 0.06 0.19 -1.61 0.00 0.00 0.00 175.10 173.72 3kw1 s GLU 96 N 1.37 1.22 7.30 2.72 2.02 -0.28 -5.02 118.70 128.02 3kw1 s GLU 96 Ca -0.04 -1.83 0.00 0.00 0.02 0.00 0.00 54.97 53.13 3kw1 s GLU 96 Cb -0.17 -2.39 0.00 0.00 0.10 0.00 0.00 34.13 31.67 3kw1 s GLU 96 CO -0.07 -1.10 0.00 0.41 0.02 0.00 0.00 175.26 174.52 3kw1 n GLY 97 N 3.86 1.82 0.81 -1.39 0.00 -1.26 -2.53 105.19 106.50 3kw1 n GLY 97 Ca 0.06 -0.47 0.10 0.00 0.00 0.00 0.00 46.02 45.70 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 12.29 2.05 -3.76 1.61 1.74 -1.26 -4.89 116.66 124.43 3kw1 n ARG 98 Ca 0.00 -1.59 -0.36 0.00 -0.77 0.00 0.00 57.85 55.12 3kw1 n ARG 98 Cb 0.00 -1.41 -0.11 0.00 -1.02 0.00 0.00 32.46 29.91 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 -1.57 3.82 -0.07 5.56 3.00 -1.05 0.11 118.95 128.76 3kw1 s ARG 99 Ca 0.33 -0.40 0.04 0.00 0.00 0.00 0.00 55.73 55.71 3kw1 s ARG 99 Cb 0.18 -3.40 -0.02 0.00 0.00 0.00 0.00 34.95 31.71 3kw1 s ARG 99 CO 0.26 -0.08 -0.19 -0.51 0.00 0.00 0.00 175.30 174.77 3kw1 s LEU 100 N 1.38 2.41 -0.00 2.53 1.02 0.36 -1.13 118.68 125.25 3kw1 s LEU 100 Ca 0.06 -0.37 0.08 0.00 0.02 0.00 0.00 54.13 53.91 3kw1 s LEU 100 Cb -0.15 -1.48 -0.02 0.00 0.02 0.00 0.00 46.19 44.56 3kw1 s LEU 100 CO 0.05 0.27 -0.23 -0.44 0.02 0.00 0.00 176.35 176.01 3kw1 s SER 101 N -0.26 3.33 0.06 2.29 0.01 -0.69 -0.61 113.70 117.81 3kw1 s SER 101 Ca 0.00 -0.45 0.04 0.00 1.31 0.00 0.00 55.95 56.86 3kw1 s SER 101 Cb -0.13 -0.44 -0.03 0.00 0.21 0.00 0.00 66.02 65.63 3kw1 s SER 101 CO 0.03 0.30 -0.12 0.26 0.41 0.00 0.00 173.24 174.11 3kw1 s TRP 102 N -0.72 1.07 -0.10 2.43 0.52 0.01 -0.77 118.94 121.38 3kw1 s TRP 102 Ca 0.11 -0.43 -0.19 0.00 0.02 0.00 0.00 56.10 55.61 3kw1 s TRP 102 Cb -0.10 -0.62 -0.04 0.00 -1.15 0.00 0.00 33.47 31.56 3kw1 s TRP 102 CO 0.01 0.02 0.52 0.50 0.02 0.00 0.00 176.95 178.02 3kw1 s ARG 103 N -1.52 4.35 -0.03 4.98 3.52 0.26 -1.92 118.95 128.58 3kw1 s ARG 103 Ca -0.03 0.54 0.05 0.00 -0.13 0.00 0.00 55.73 56.16 3kw1 s ARG 103 Cb -0.09 -3.43 -0.01 0.00 -1.56 0.00 0.00 34.95 29.86 3kw1 s ARG 103 CO 0.02 0.17 -0.17 0.14 -0.81 0.00 0.00 175.30 174.65 3kw1 s VAL 104 N 0.55 1.35 0.02 7.11 -7.23 0.81 -1.13 120.40 121.88 3kw1 s VAL 104 Ca 0.28 -0.70 -0.10 0.00 -1.81 0.00 0.00 61.98 59.66 3kw1 s VAL 104 Cb -0.16 -1.14 0.01 0.00 0.56 0.00 0.00 36.38 35.65 3kw1 s VAL 104 CO 0.12 0.39 0.20 -0.55 -0.31 0.00 0.00 175.10 174.95 3kw1 s SER 105 N -0.17 -0.01 -0.03 4.85 0.15 -0.73 -0.12 113.70 117.65 3kw1 s SER 105 Ca 0.01 -0.24 -0.07 0.00 0.70 0.00 0.00 55.95 56.36 3kw1 s SER 105 Cb -0.09 0.26 0.01 0.00 -1.71 0.00 0.00 66.02 64.50 3kw1 s SER 105 CO 0.01 -0.48 0.16 0.00 1.20 0.00 0.00 173.24 174.13 3kw1 s ALA 106 N -1.96 -0.40 -0.13 5.45 0.00 -0.32 -1.08 121.76 123.32 3kw1 s ALA 106 Ca -0.10 0.19 -0.09 0.00 0.00 0.00 0.00 51.96 51.96 3kw1 s ALA 106 Cb -0.04 -0.09 0.04 0.00 0.00 0.00 0.00 23.12 23.04 3kw1 s ALA 106 CO -0.01 -0.15 0.33 -1.58 0.00 0.00 0.00 175.76 174.35 3kw1 s HIS 107 N -0.67 -0.42 -0.36 0.00 5.04 -0.48 -0.61 115.29 117.79 3kw1 s HIS 107 Ca -0.08 0.96 0.15 0.00 -1.54 0.00 0.00 55.06 54.56 3kw1 s HIS 107 Cb -0.04 0.14 0.80 0.00 0.04 0.00 0.00 32.58 33.52 3kw1 s HIS 107 CO 0.01 -0.23 1.73 -0.40 -2.34 0.00 0.00 174.74 173.50 3kw1 n ASP 108 N 3.61 5.57 0.00 9.88 5.68 -0.62 -1.18 116.55 139.49 3kw1 n ASP 108 Ca -0.19 -2.88 0.00 0.00 -0.50 0.00 0.00 54.79 51.22 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 0.65 2.99 0.36 6.12 0.00 -1.23 -4.11 105.19 109.96 3kw1 n GLY 109 Ca 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.17 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 -0.25 0.75 -4.16 1.61 0.31 -1.26 -5.07 118.33 110.26 3kw1 n VAL 110 Ca 0.00 -0.23 -0.17 0.00 -0.01 0.00 0.00 64.34 63.93 3kw1 n VAL 110 Cb 0.00 -1.38 -0.12 0.00 -0.91 0.00 0.00 33.84 31.43 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 -5.83 1.44 0.15 4.52 1.01 -1.26 -5.11 116.67 111.59 3kw1 s ASP 111 Ca -0.19 -0.58 -0.31 0.00 0.71 0.00 0.00 52.55 52.18 3kw1 s ASP 111 Cb 0.06 -0.03 -0.10 0.00 1.01 0.00 0.00 42.92 43.86 3kw1 s ASP 111 CO 0.27 -0.10 1.55 -0.70 0.21 0.00 0.00 175.17 176.39 3kw1 s GLU 112 N -1.62 4.23 -0.01 8.23 2.56 -1.26 -1.59 118.70 129.23 3kw1 s GLU 112 Ca -0.04 2.32 0.14 0.00 0.00 0.00 0.00 54.97 57.39 3kw1 s GLU 112 Cb -0.10 -3.20 -0.19 0.00 2.00 0.00 0.00 34.13 32.64 3kw1 s GLU 112 CO 0.02 -0.59 0.43 0.44 -0.56 0.00 0.00 175.26 175.00 3kw1 n ILE 113 N 4.01 0.00 0.00 -3.70 -5.35 0.22 -4.12 119.36 110.43 3kw1 n ILE 113 Ca 0.14 -0.26 0.00 0.00 -0.27 0.00 0.00 62.75 62.35 3kw1 n ILE 113 Cb 0.39 0.52 0.00 0.00 -1.74 0.00 0.00 39.64 38.81 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 1.54 1.54 3.66 3.28 0.00 -1.17 -0.97 105.19 113.07 3kw1 n GLY 114 Ca -0.00 -0.65 -0.04 0.00 0.00 0.00 0.00 46.02 45.32 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 -0.21 0.00 1.61 1.04 -1.15 -1.17 113.70 113.81 3kw1 s SER 115 Ca 0.00 -0.25 0.00 0.00 0.48 0.00 0.00 55.95 56.18 3kw1 s SER 115 Cb 0.00 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.53 3kw1 s SER 115 CO 0.00 -0.73 0.00 0.61 0.98 0.00 0.00 173.24 174.10 3kw1 n GLY 116 N -0.40 -0.32 3.19 7.32 0.00 0.83 -1.54 105.19 114.28 3kw1 n GLY 116 Ca -0.07 -0.62 -0.15 0.00 0.00 0.00 0.00 46.02 45.19 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 1.02 -0.07 2.61 -4.23 -0.77 -0.14 115.64 110.06 3kw1 s THR 117 Ca 0.00 -1.69 -0.04 0.00 -1.18 0.00 0.00 61.69 58.77 3kw1 s THR 117 Cb 0.00 -1.44 0.03 0.00 1.34 0.00 0.00 72.50 72.44 3kw1 s THR 117 CO 0.00 -0.56 0.17 -2.28 -0.54 0.00 0.00 174.62 171.42 3kw1 s HIS 118 N -2.49 -0.21 -0.02 3.99 5.04 -0.81 -0.48 115.29 120.31 3kw1 s HIS 118 Ca 0.07 0.54 0.03 0.00 -1.54 0.00 0.00 55.06 54.16 3kw1 s HIS 118 Cb -0.03 -0.01 -0.03 0.00 0.04 0.00 0.00 32.58 32.55 3kw1 s HIS 118 CO 0.00 -0.16 -0.08 -1.21 -2.34 0.00 0.00 174.74 170.96 3kw1 s GLU 119 N 0.87 2.60 0.05 2.88 8.01 -0.17 -0.81 118.70 132.13 3kw1 s GLU 119 Ca -0.06 -0.67 0.05 0.00 0.01 0.00 0.00 54.97 54.29 3kw1 s GLU 119 Cb -0.08 -2.51 -0.02 0.00 -4.31 0.00 0.00 34.13 27.20 3kw1 s GLU 119 CO -0.05 0.62 -0.14 1.03 0.01 0.00 0.00 175.26 176.74 3kw1 s ARG 120 N -1.18 0.89 -0.15 1.61 0.52 0.22 -1.34 118.95 119.52 3kw1 s ARG 120 Ca 0.15 -0.80 -0.03 0.00 -0.52 0.00 0.00 55.73 54.53 3kw1 s ARG 120 Cb -0.11 -0.89 -0.03 0.00 0.52 0.00 0.00 34.95 34.44 3kw1 s ARG 120 CO 0.05 0.21 -0.04 0.00 0.02 0.00 0.00 175.30 175.54 3kw1 s ALA 121 N -0.96 2.98 0.12 2.13 0.00 -0.33 -0.49 121.76 125.22 3kw1 s ALA 121 Ca 0.00 -0.82 -0.30 0.00 0.00 0.00 0.00 51.96 50.84 3kw1 s ALA 121 Cb -0.08 -1.52 -0.07 0.00 0.00 0.00 0.00 23.12 21.45 3kw1 s ALA 121 CO 0.01 0.24 1.13 0.08 0.00 0.00 0.00 175.76 177.22 3kw1 s VAL 122 N 0.29 4.00 0.25 0.00 1.01 0.12 -1.24 120.40 124.83 3kw1 s VAL 122 Ca -0.04 1.58 0.07 0.00 0.00 0.00 0.00 61.98 63.60 3kw1 s VAL 122 Cb -0.14 -4.01 -0.05 0.00 0.00 0.00 0.00 36.38 32.17 3kw1 s VAL 122 CO 0.03 0.21 -0.10 0.27 0.00 0.00 0.00 175.10 175.50 3kw1 s ILE 123 N 0.33 1.75 -0.37 2.22 -4.36 -0.33 -4.95 121.20 115.50 3kw1 s ILE 123 Ca 0.53 -2.18 -0.24 0.00 -0.26 0.00 0.00 60.65 58.50 3kw1 s ILE 123 Cb -0.29 -2.27 0.01 0.00 1.25 0.00 0.00 42.46 41.16 3kw1 s ILE 123 CO 0.32 -0.43 0.81 -2.28 0.24 0.00 0.00 174.94 173.60 3kw1 s HIS 124 N -2.95 3.09 0.12 1.37 5.65 -1.26 -1.78 115.29 119.53 3kw1 s HIS 124 Ca 0.27 0.55 -0.22 0.00 0.25 0.00 0.00 55.06 55.91 3kw1 s HIS 124 Cb 0.01 -3.47 -0.07 0.00 -1.18 0.00 0.00 32.58 27.88 3kw1 s HIS 124 CO 0.10 -0.77 1.70 -0.07 -0.65 0.00 0.00 174.74 175.05 3kw1 h LEU 125 N 9.83 -0.22 -0.51 8.88 3.38 -0.61 -0.41 115.31 135.65 3kw1 h LEU 125 Ca -0.24 0.05 -0.16 0.00 0.09 0.00 0.00 57.88 57.61 3kw1 h LEU 125 Cb 1.09 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 3kw1 h LEU 125 CO 0.93 -0.10 -0.54 -0.33 0.09 0.00 0.00 178.44 178.49 3kw1 h GLU 126 N -0.08 0.59 0.53 1.13 4.39 -1.94 -0.20 114.58 119.01 3kw1 h GLU 126 Ca 0.06 -0.36 -0.02 0.00 0.34 0.00 0.00 59.36 59.37 3kw1 h GLU 126 Cb 0.17 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.86 3kw1 h GLU 126 CO -0.14 0.97 -0.28 0.87 -1.16 0.00 0.00 179.01 179.27 3kw1 h LYS 127 N 0.45 -0.72 -0.78 2.33 1.57 -1.90 -0.74 116.57 116.78 3kw1 h LYS 127 Ca 0.01 0.05 0.08 0.00 -1.87 0.00 0.00 60.65 58.92 3kw1 h LYS 127 Cb 1.08 0.16 -0.07 0.00 0.08 0.00 0.00 32.23 33.49 3kw1 h LYS 127 CO 0.10 -0.48 0.44 0.35 -0.57 0.00 0.00 179.45 179.29 3kw1 h PHE 128 N -0.75 0.81 -0.81 -1.35 3.57 -0.92 -1.35 116.94 116.15 3kw1 h PHE 128 Ca -0.07 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.49 3kw1 h PHE 128 Cb 0.59 -0.25 -0.05 0.00 2.79 0.00 0.00 35.95 39.04 3kw1 h PHE 128 CO -0.06 0.36 0.52 -0.91 -2.23 0.00 0.00 178.31 175.98 3kw1 h ASN 129 N 0.77 0.86 -0.58 0.41 2.35 -0.86 0.68 115.58 119.22 3kw1 h ASN 129 Ca 0.36 -0.01 -0.06 0.00 -0.55 0.00 0.00 56.30 56.04 3kw1 h ASN 129 Cb 0.28 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.43 3kw1 h ASN 129 CO -0.22 0.60 0.11 0.00 -1.65 0.00 0.00 177.43 176.27 3kw1 h ALA 130 N 1.33 0.77 -0.65 -0.83 0.00 -0.53 -0.11 119.26 119.24 3kw1 h ALA 130 Ca 0.32 -0.24 0.03 0.00 0.00 0.00 0.00 54.91 55.02 3kw1 h ALA 130 Cb -0.01 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.52 3kw1 h ALA 130 CO -0.11 0.50 0.40 -0.22 0.00 0.00 0.00 179.25 179.82 3kw1 h LYS 131 N 0.85 0.75 0.16 0.00 3.11 -0.72 -1.52 116.57 119.20 3kw1 h LYS 131 Ca 0.18 -0.05 -0.01 0.00 -2.81 0.00 0.00 60.65 57.97 3kw1 h LYS 131 Cb 0.39 -0.17 0.00 0.00 -1.00 0.00 0.00 32.23 31.45 3kw1 h LYS 131 CO 0.01 0.50 -0.08 0.28 -2.81 0.00 0.00 179.45 177.35 3kw1 h VAL 132 N 0.78 0.92 -0.96 2.00 2.07 -0.69 -2.76 116.25 117.61 3kw1 h VAL 132 Ca 0.26 -0.33 0.29 0.00 0.82 0.00 0.00 66.70 67.74 3kw1 h VAL 132 Cb 0.03 1.12 -0.15 0.00 -1.52 0.00 0.00 31.29 30.78 3kw1 h VAL 132 CO -0.11 0.08 0.45 0.03 0.02 0.00 0.00 177.57 178.04 3kw1 h ARG 133 N -0.37 0.28 -0.44 1.57 -0.00 -0.87 -1.40 114.38 113.15 3kw1 h ARG 133 Ca -0.02 -0.02 0.03 0.00 -0.50 0.00 0.00 59.98 59.47 3kw1 h ARG 133 Cb 0.29 -0.06 -0.03 0.00 0.00 0.00 0.00 29.97 30.16 3kw1 h ARG 133 CO 0.04 0.19 0.24 1.96 0.00 0.00 0.00 179.97 182.39 3kw1 h GLN 134 N 0.29 0.47 -0.15 0.04 4.20 -0.99 -2.98 115.11 115.99 3kw1 h GLN 134 Ca 0.67 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 59.35 3kw1 h GLN 134 Cb 1.47 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 29.15 3kw1 h GLN 134 CO -0.63 0.31 0.00 0.36 -0.67 0.00 0.00 178.83 178.20 3kw1 n LYS 135 N -4.87 1.66 -1.81 1.46 2.85 -0.58 -4.83 118.16 112.04 3kw1 n LYS 135 Ca 0.02 -1.00 -0.42 0.00 -1.05 0.00 0.00 58.31 55.87 3kw1 n LYS 135 Cb 0.09 -1.38 -0.03 0.00 -0.65 0.00 0.00 35.03 33.06 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 -1.81 2.25 -2.00 0.58 2.01 -0.89 -5.11 115.64 110.68 3kw1 s THR 136 Ca 0.32 0.18 0.12 0.00 0.31 0.00 0.00 61.69 62.62 3kw1 s THR 136 Cb 0.17 -3.12 0.34 0.00 0.01 0.00 0.00 72.50 69.90 3kw1 s THR 136 CO 0.26 0.02 1.15 -0.81 -0.69 0.00 0.00 174.62 174.54