#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 4.20 -0.01 2.12 3.03 -1.26 -5.06 118.95 121.97 3kw1 s ARG 6 Ca 0.00 0.07 -0.36 0.00 2.03 0.00 0.00 55.73 57.47 3kw1 s ARG 6 Cb 0.00 -3.48 -0.15 0.00 -1.03 0.00 0.00 34.95 30.29 3kw1 s ARG 6 CO 0.00 0.12 1.59 0.28 -1.13 0.00 0.00 175.30 176.16 3kw1 n VAL 7 N 3.95 0.18 0.00 4.99 0.31 -1.26 -2.01 118.33 124.49 3kw1 n VAL 7 Ca -0.11 -0.03 0.00 0.00 -0.01 0.00 0.00 64.34 64.19 3kw1 n VAL 7 Cb 0.52 -1.29 0.00 0.00 -0.91 0.00 0.00 33.84 32.16 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 3.47 1.33 3.73 2.92 0.00 -0.08 -4.99 105.19 111.56 3kw1 n GLY 8 Ca 0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.81 3kw1 n GLY 8 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kw1 s GLU 9 N -0.94 4.12 0.31 1.61 2.02 -0.85 -4.77 118.70 120.19 3kw1 s GLU 9 Ca 0.00 2.61 0.09 0.00 0.02 0.00 0.00 54.97 57.70 3kw1 s GLU 9 Cb 0.00 -3.06 -0.05 0.00 0.10 0.00 0.00 34.13 31.12 3kw1 s GLU 9 CO 0.00 -0.74 0.03 -0.98 0.02 0.00 0.00 175.26 173.59 3kw1 s ARG 10 N 0.83 2.22 -0.00 1.61 1.70 -1.26 -1.93 118.95 122.11 3kw1 s ARG 10 Ca 0.73 -1.57 -0.00 0.00 -0.47 0.00 0.00 55.73 54.42 3kw1 s ARG 10 Cb -0.50 -2.08 0.00 0.00 -0.57 0.00 0.00 34.95 31.81 3kw1 s ARG 10 CO 0.35 0.23 0.01 0.12 -1.08 0.00 0.00 175.30 174.93 3kw1 s PHE 11 N -2.42 -0.00 -0.01 5.89 5.36 -0.01 -5.00 117.98 121.79 3kw1 s PHE 11 Ca 0.34 0.03 0.07 0.00 -0.96 0.00 0.00 56.93 56.41 3kw1 s PHE 11 Cb -0.03 -0.02 -0.03 0.00 -0.34 0.00 0.00 43.02 42.60 3kw1 s PHE 11 CO 0.20 -0.01 -0.22 0.99 -1.46 0.00 0.00 175.22 174.73 3kw1 s THR 12 N 0.10 2.46 -0.05 0.12 2.01 -1.26 -1.67 115.64 117.35 3kw1 s THR 12 Ca -0.01 -1.07 -0.02 0.00 0.31 0.00 0.00 61.69 60.90 3kw1 s THR 12 Cb -0.01 -1.94 0.03 0.00 0.01 0.00 0.00 72.50 70.59 3kw1 s THR 12 CO -0.00 0.50 0.07 -2.28 -0.69 0.00 0.00 174.62 172.22 3kw1 s HIS 13 N -0.73 0.04 0.01 4.92 2.46 -0.21 -4.98 115.29 116.80 3kw1 s HIS 13 Ca 0.12 0.28 0.01 0.00 0.47 0.00 0.00 55.06 55.93 3kw1 s HIS 13 Cb -0.10 -0.46 -0.04 0.00 -0.13 0.00 0.00 32.58 31.85 3kw1 s HIS 13 CO 0.01 -0.20 0.05 -0.51 -2.47 0.00 0.00 174.74 171.61 3kw1 s ASP 14 N 2.18 5.42 -0.28 9.88 1.01 -1.26 -0.29 116.67 133.33 3kw1 s ASP 14 Ca 0.05 0.06 -0.02 0.00 0.71 0.00 0.00 52.55 53.34 3kw1 s ASP 14 Cb -0.12 -1.48 0.16 0.00 1.01 0.00 0.00 42.92 42.49 3kw1 s ASP 14 CO -0.03 0.26 0.52 0.12 0.21 0.00 0.00 175.17 176.25 3kw1 s PHE 15 N -1.18 -1.29 -0.08 4.23 5.36 0.14 -4.99 117.98 120.17 3kw1 s PHE 15 Ca 0.22 1.43 -0.30 0.00 -0.96 0.00 0.00 56.93 57.33 3kw1 s PHE 15 Cb -0.12 0.38 -0.03 0.00 -0.34 0.00 0.00 43.02 42.91 3kw1 s PHE 15 CO 0.13 -0.80 1.28 0.08 -1.46 0.00 0.00 175.22 174.45 3kw1 s VAL 16 N 2.74 4.14 -0.29 3.12 1.01 -1.26 0.15 120.40 130.01 3kw1 s VAL 16 Ca 0.16 1.45 -0.29 0.00 0.00 0.00 0.00 61.98 63.30 3kw1 s VAL 16 Cb -0.15 -3.93 0.00 0.00 0.00 0.00 0.00 36.38 32.30 3kw1 s VAL 16 CO -0.19 -0.05 1.25 -0.69 0.00 0.00 0.00 175.10 175.43 3kw1 s VAL 17 N 2.74 4.23 0.82 2.92 1.01 -0.67 -4.88 120.40 126.57 3kw1 s VAL 17 Ca 0.58 1.41 -0.12 0.00 0.00 0.00 0.00 61.98 63.85 3kw1 s VAL 17 Cb -0.25 -4.19 0.08 0.00 0.00 0.00 0.00 36.38 32.02 3kw1 s VAL 17 CO 0.21 -0.44 1.10 -2.16 0.00 0.00 0.00 175.10 173.81 3kw1 s PRO 18 N 3.99 1.89 0.61 2.72 0.04 -1.26 0.55 135.00 143.55 3kw1 s PRO 18 Ca 0.54 0.61 0.38 0.00 0.04 0.00 0.00 61.00 62.57 3kw1 s PRO 18 Cb -0.16 -1.90 2.02 0.00 0.04 0.00 0.00 34.50 34.50 3kw1 s PRO 18 CO 0.21 -1.75 2.25 -1.35 0.04 0.00 0.00 177.00 176.40 3kw1 h PRO 19 N -1.18 0.00 -0.60 0.56 0.11 -1.95 -2.86 132.00 126.08 3kw1 h PRO 19 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3kw1 h PRO 19 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 3kw1 h PRO 19 CO 0.59 0.02 0.00 -2.39 -0.21 0.00 0.00 178.00 176.01 3kw1 n HIS 20 N -3.31 0.88 -1.36 0.65 1.44 -1.26 -4.03 115.22 108.22 3kw1 n HIS 20 Ca -0.02 -0.35 -0.11 0.00 -2.01 0.00 0.00 57.72 55.23 3kw1 n HIS 20 Cb 0.13 -0.18 0.20 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 0.52 2.05 -2.70 -1.40 4.76 -1.08 -4.74 118.16 115.57 3kw1 n LYS 21 Ca 0.15 -3.12 -0.21 0.00 -2.87 0.00 0.00 58.31 52.26 3kw1 n LYS 21 Cb 0.58 -1.96 0.03 0.00 -1.84 0.00 0.00 35.03 31.84 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 -3.26 2.86 0.26 -0.18 -4.23 -1.26 -2.09 115.64 107.76 3kw1 s THR 22 Ca 0.49 -0.66 -0.08 0.00 -1.18 0.00 0.00 61.69 60.26 3kw1 s THR 22 Cb 0.43 -3.07 0.38 0.00 1.34 0.00 0.00 72.50 71.59 3kw1 s THR 22 CO 0.04 -0.05 1.58 0.58 -0.54 0.00 0.00 174.62 176.24 3kw1 h VAL 23 N 0.14 0.12 0.00 2.29 2.07 -1.77 -1.14 116.25 117.96 3kw1 h VAL 23 Ca -0.42 -0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.04 3kw1 h VAL 23 Cb 1.29 0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 3kw1 h VAL 23 CO 0.52 0.00 -0.23 0.03 0.02 0.00 0.00 177.57 177.92 3kw1 h ARG 24 N 0.01 0.00 0.00 1.57 3.08 -1.88 -2.35 114.38 114.81 3kw1 h ARG 24 Ca 0.45 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 60.42 3kw1 h ARG 24 Cb 0.72 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.76 3kw1 h ARG 24 CO -0.89 0.23 -0.34 0.45 -1.07 0.00 0.00 179.97 178.34 3kw1 h HIS 25 N 0.00 0.00 -0.55 3.04 3.86 -1.50 -2.88 115.15 117.12 3kw1 h HIS 25 Ca -0.00 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.10 3kw1 h HIS 25 Cb 0.56 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.01 3kw1 h HIS 25 CO 0.00 0.34 -0.07 1.25 0.86 0.00 0.00 177.93 180.32 3kw1 h LEU 26 N 0.00 0.99 -6.52 2.43 5.85 -1.20 -3.37 115.31 113.49 3kw1 h LEU 26 Ca -0.00 -0.30 -0.60 0.00 0.84 0.00 0.00 57.88 57.82 3kw1 h LEU 26 Cb 1.08 -0.27 -0.39 0.00 0.37 0.00 0.00 40.66 41.46 3kw1 h LEU 26 CO 0.04 1.07 -0.89 -0.31 -0.34 0.00 0.00 178.44 178.02 3kw1 s TYR 27 N -4.91 1.53 0.56 1.25 2.02 -1.23 -4.94 117.35 111.64 3kw1 s TYR 27 Ca -0.11 -2.48 0.30 0.00 -0.37 0.00 0.00 57.07 54.42 3kw1 s TYR 27 Cb 0.13 -1.26 1.80 0.00 -0.40 0.00 0.00 41.96 42.23 3kw1 s TYR 27 CO 0.85 -0.78 2.23 -1.35 -1.57 0.00 0.00 175.55 174.94 3kw1 h PRO 28 N 5.69 0.00 0.00 -1.71 0.11 -1.67 -1.32 132.00 133.10 3kw1 h PRO 28 Ca 0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.34 3kw1 h PRO 28 Cb 0.89 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.00 3kw1 h PRO 28 CO 0.43 0.02 0.00 -0.85 -0.21 0.00 0.00 178.00 177.39 3kw1 n GLU 29 N -3.75 0.70 -3.76 1.05 0.00 -1.26 -4.72 120.64 108.90 3kw1 n GLU 29 Ca -0.03 0.00 -0.37 0.00 0.00 0.00 0.00 57.16 56.76 3kw1 n GLU 29 Cb 0.11 -1.27 -0.13 0.00 0.00 0.00 0.00 31.44 30.16 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 -1.68 5.14 0.44 -1.84 0.15 -0.50 -4.93 113.70 110.48 3kw1 s SER 30 Ca 0.18 -0.72 0.24 0.00 0.70 0.00 0.00 55.95 56.36 3kw1 s SER 30 Cb 0.08 -1.88 0.74 0.00 -1.71 0.00 0.00 66.02 63.25 3kw1 s SER 30 CO 0.14 -0.20 1.75 -0.65 1.20 0.00 0.00 173.24 175.48 3kw1 h PRO 31 N 8.24 0.00 0.00 5.44 0.11 -1.88 -2.75 132.00 141.16 3kw1 h PRO 31 Ca -0.31 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.71 3kw1 h PRO 31 Cb 1.13 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.22 3kw1 h PRO 31 CO 0.60 0.17 -0.43 0.93 -0.21 0.00 0.00 178.00 179.07 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 0.86 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.77 3kw1 h GLU 32 CO 0.02 0.43 -0.78 1.19 -1.40 0.00 0.00 179.01 178.46 3kw1 n PHE 33 N -3.81 0.03 -0.30 4.33 3.72 -1.16 -4.62 117.46 115.65 3kw1 n PHE 33 Ca -0.01 0.01 0.18 0.00 -0.05 0.00 0.00 57.45 57.57 3kw1 n PHE 33 Cb 0.49 -0.16 0.45 0.00 -0.94 0.00 0.00 39.48 39.31 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 2.94 2.04 -0.53 4.37 0.00 -1.39 -2.28 119.26 124.41 3kw1 h ALA 34 Ca 0.00 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3kw1 h ALA 34 Cb 0.53 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3kw1 h ALA 34 CO 0.00 -0.38 0.00 0.39 0.00 0.00 0.00 179.25 179.26 3kw1 n GLU 35 N -4.62 3.26 -1.54 0.00 1.02 -1.26 -4.93 120.64 112.57 3kw1 n GLU 35 Ca 0.22 -2.64 -0.36 0.00 -0.02 0.00 0.00 57.16 54.36 3kw1 n GLU 35 Cb 0.69 -1.68 0.09 0.00 -0.02 0.00 0.00 31.44 30.52 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 0.83 1.61 -1.45 -0.32 3.01 -0.86 -4.96 117.46 115.32 3kw1 n PHE 36 Ca 0.21 0.42 -0.43 0.00 1.01 0.00 0.00 57.45 58.66 3kw1 n PHE 36 Cb 0.73 -2.21 -0.00 0.00 -0.01 0.00 0.00 39.48 37.99 3kw1 n PHE 36 CO 0.00 0.00 0.00 -2.30 1.01 0.00 0.00 176.76 175.47 3kw1 n PRO 37 N -2.21 0.55 -2.46 -1.08 -0.01 -1.26 -4.84 135.00 123.69 3kw1 n PRO 37 Ca 0.15 0.20 -0.43 0.00 -0.01 0.00 0.00 63.50 63.41 3kw1 n PRO 37 Cb 0.49 -1.44 0.00 0.00 -0.01 0.00 0.00 33.50 32.54 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 0.73 3.65 -4.23 -0.52 -0.58 -1.26 -4.50 120.64 113.92 3kw1 n GLU 38 Ca 0.12 -3.64 -0.20 0.00 -0.42 0.00 0.00 57.16 53.02 3kw1 n GLU 38 Cb 0.36 -2.91 -0.12 0.00 -0.57 0.00 0.00 31.44 28.20 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 0.32 1.27 -0.19 2.62 -7.23 -1.26 -4.38 120.40 111.55 3kw1 s VAL 39 Ca 0.39 -1.32 -0.41 0.00 -1.81 0.00 0.00 61.98 58.83 3kw1 s VAL 39 Cb 0.08 -1.19 -0.17 0.00 0.56 0.00 0.00 36.38 35.65 3kw1 s VAL 39 CO 0.01 -0.15 1.52 0.33 -0.31 0.00 0.00 175.10 176.51 3kw1 n PHE 40 N 1.32 1.67 -2.78 2.82 7.35 0.68 -3.09 117.46 125.43 3kw1 n PHE 40 Ca -0.20 0.75 -0.35 0.00 -0.76 0.00 0.00 57.45 56.89 3kw1 n PHE 40 Cb 0.54 -2.33 -0.06 0.00 0.35 0.00 0.00 39.48 37.97 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 2.18 3.11 0.21 3.13 0.00 -0.89 -4.76 121.76 124.74 3kw1 s ALA 41 Ca 0.95 0.48 -0.08 0.00 0.00 0.00 0.00 51.96 53.30 3kw1 s ALA 41 Cb -1.15 -3.18 0.30 0.00 0.00 0.00 0.00 23.12 19.10 3kw1 s ALA 41 CO 0.63 0.12 1.76 1.15 0.00 0.00 0.00 175.76 179.41 3kw1 h THR 42 N 2.22 0.80 -0.71 0.00 2.02 -1.93 -0.41 112.91 114.90 3kw1 h THR 42 Ca -0.48 -0.17 0.10 0.00 0.77 0.00 0.00 66.41 66.63 3kw1 h THR 42 Cb 1.19 0.27 -0.07 0.00 -1.74 0.00 0.00 68.15 67.80 3kw1 h THR 42 CO 0.63 0.09 0.35 1.23 0.37 0.00 0.00 175.52 178.18 3kw1 h GLY 43 N 0.48 1.07 1.46 2.16 0.00 -1.98 -0.37 103.07 105.89 3kw1 h GLY 43 Ca 0.32 -0.21 -0.18 0.00 0.00 0.00 0.00 47.33 47.26 3kw1 h GLY 43 CO -0.29 0.04 -0.66 0.74 0.00 0.00 0.00 176.54 176.37 3kw1 h PHE 44 N 0.58 0.72 -0.47 5.60 0.04 -1.68 -2.20 116.94 119.53 3kw1 h PHE 44 Ca 0.36 -0.29 -0.07 0.00 2.80 0.00 0.00 57.97 60.77 3kw1 h PHE 44 Cb 0.40 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 38.41 3kw1 h PHE 44 CO -0.12 1.05 0.01 1.98 -0.60 0.00 0.00 178.31 180.64 3kw1 h MET 45 N 0.40 0.76 -0.46 1.51 4.05 -0.39 -0.81 114.93 119.98 3kw1 h MET 45 Ca -0.02 -0.20 -0.06 0.00 -0.28 0.00 0.00 59.70 59.14 3kw1 h MET 45 Cb 1.23 -0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 31.92 3kw1 h MET 45 CO 0.12 0.77 0.03 0.28 0.23 0.00 0.00 176.91 178.34 3kw1 h VAL 46 N 0.72 1.26 -0.96 -5.77 2.07 -1.03 -0.58 116.25 111.95 3kw1 h VAL 46 Ca 0.14 -0.99 0.01 0.00 0.82 0.00 0.00 66.70 66.69 3kw1 h VAL 46 Cb 0.42 1.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.15 3kw1 h VAL 46 CO 0.02 0.34 0.64 1.23 0.02 0.00 0.00 177.57 179.82 3kw1 h GLY 47 N 0.64 1.36 1.32 2.17 0.00 -0.99 -0.05 103.07 107.51 3kw1 h GLY 47 Ca 0.13 -0.50 -0.17 0.00 0.00 0.00 0.00 47.33 46.79 3kw1 h GLY 47 CO 0.02 0.49 -0.55 -2.00 0.00 0.00 0.00 176.54 174.50 3kw1 h LEU 48 N 1.30 0.80 -0.74 3.11 5.85 -0.79 -1.85 115.31 122.99 3kw1 h LEU 48 Ca 0.35 -0.43 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 3kw1 h LEU 48 Cb -0.14 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.63 3kw1 h LEU 48 CO -0.08 1.19 0.31 0.24 -0.34 0.00 0.00 178.44 179.76 3kw1 h MET 49 N 0.55 1.09 -0.71 1.25 2.86 -0.73 -2.00 114.93 117.25 3kw1 h MET 49 Ca 0.01 -0.19 -0.07 0.00 -2.06 0.00 0.00 59.70 57.40 3kw1 h MET 49 Cb 1.13 -0.18 -0.03 0.00 0.06 0.00 0.00 31.60 32.57 3kw1 h MET 49 CO 0.11 0.89 0.18 0.93 1.06 0.00 0.00 176.91 180.08 3kw1 h GLU 50 N 1.05 1.13 -0.69 1.72 5.08 -0.93 -2.76 114.58 119.18 3kw1 h GLU 50 Ca 0.25 -0.26 -0.06 0.00 -1.00 0.00 0.00 59.36 58.28 3kw1 h GLU 50 Cb 0.19 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.26 3kw1 h GLU 50 CO -0.02 0.98 0.19 2.35 -1.00 0.00 0.00 179.01 181.51 3kw1 h TRP 51 N 1.07 1.13 -0.23 4.33 7.01 -1.12 0.90 115.95 129.05 3kw1 h TRP 51 Ca 0.23 -0.12 0.03 0.00 2.11 0.00 0.00 58.89 61.13 3kw1 h TRP 51 Cb 0.35 -0.33 -0.03 0.00 -2.10 0.00 0.00 29.16 27.06 3kw1 h TRP 51 CO 0.03 0.91 0.07 0.00 -2.79 0.00 0.00 178.44 176.66 3kw1 h ALA 52 N 1.16 0.25 -0.17 2.65 0.00 -1.31 -1.98 119.26 119.86 3kw1 h ALA 52 Ca 0.22 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 55.03 3kw1 h ALA 52 Cb 0.34 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 3kw1 h ALA 52 CO -0.00 -0.35 -0.47 0.00 0.00 0.00 0.00 179.25 178.43 3kw1 h VAL 54 N 0.34 1.18 -0.56 0.00 2.07 -0.59 -1.87 116.25 116.83 3kw1 h VAL 54 Ca 0.02 -0.54 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 3kw1 h VAL 54 Cb 0.95 0.84 -0.03 0.00 -1.52 0.00 0.00 31.29 31.54 3kw1 h VAL 54 CO 0.08 0.20 0.27 0.03 0.02 0.00 0.00 177.57 178.17 3kw1 h ARG 55 N 0.46 0.80 -0.75 1.57 3.08 -1.22 -2.33 114.38 115.99 3kw1 h ARG 55 Ca 0.13 -0.12 -0.04 0.00 0.07 0.00 0.00 59.98 60.02 3kw1 h ARG 55 Cb 0.16 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 3kw1 h ARG 55 CO -0.01 0.66 0.33 0.00 -1.07 0.00 0.00 179.97 179.87 3kw1 h ALA 56 N 1.10 1.17 0.00 0.04 0.00 -1.26 -2.83 119.26 117.48 3kw1 h ALA 56 Ca 0.19 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3kw1 h ALA 56 Cb 0.12 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.61 3kw1 h ALA 56 CO -0.02 0.62 -0.27 0.00 0.00 0.00 0.00 179.25 179.58 3kw1 n MET 57 N -4.30 0.12 -0.23 0.00 0.00 -0.71 -4.30 117.12 107.70 3kw1 n MET 57 Ca 0.07 0.07 -0.02 0.00 0.00 0.00 0.00 57.70 57.82 3kw1 n MET 57 Cb 0.16 -1.61 0.09 0.00 0.00 0.00 0.00 33.22 31.87 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 2.79 0.87 0.00 3.17 0.00 -1.15 -1.24 119.26 123.69 3kw1 h ALA 58 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3kw1 h ALA 58 Cb 0.61 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.27 3kw1 h ALA 58 CO 0.00 0.04 0.00 -2.30 0.00 0.00 0.00 179.25 176.99 3kw1 n PRO 59 N -4.79 0.04 0.00 0.00 -0.02 -1.26 -2.56 135.00 126.40 3kw1 n PRO 59 Ca 0.08 0.31 0.06 0.00 -2.02 0.00 0.00 63.50 61.94 3kw1 n PRO 59 Cb 0.17 -1.50 0.04 0.00 -0.02 0.00 0.00 33.50 32.19 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 -1.43 0.00 -2.67 6.00 4.01 -0.47 -5.00 117.16 117.60 3kw1 n TYR 60 Ca 0.03 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.41 3kw1 n TYR 60 Cb 0.08 0.00 -0.05 0.00 -0.31 0.00 0.00 39.34 39.06 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 -1.22 4.12 0.65 7.72 1.43 -1.06 -5.01 118.68 125.32 3kw1 s LEU 61 Ca 0.14 1.89 -0.12 0.00 -1.03 0.00 0.00 54.13 55.01 3kw1 s LEU 61 Cb 0.10 -4.25 -0.02 0.00 0.03 0.00 0.00 46.19 42.05 3kw1 s LEU 61 CO 0.19 -0.37 1.05 -1.61 0.23 0.00 0.00 176.35 175.84 3kw1 s GLU 62 N -2.60 3.21 0.31 1.70 0.41 -1.26 -4.95 118.70 115.52 3kw1 s GLU 62 Ca 0.58 0.95 -0.30 0.00 -0.41 0.00 0.00 54.97 55.79 3kw1 s GLU 62 Cb -0.18 -2.03 -0.11 0.00 -1.78 0.00 0.00 34.13 30.03 3kw1 s GLU 62 CO 0.22 -0.88 1.58 -2.30 -0.49 0.00 0.00 175.26 173.39 3kw1 n PRO 63 N -2.76 2.73 0.00 0.39 -0.02 -1.26 -1.64 135.00 132.44 3kw1 n PRO 63 Ca 0.07 0.97 0.00 0.00 -2.02 0.00 0.00 63.50 62.52 3kw1 n PRO 63 Cb 0.54 -2.74 0.00 0.00 -0.02 0.00 0.00 33.50 31.27 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 1.78 2.21 3.84 -1.23 0.00 -1.26 -5.06 105.19 105.47 3kw1 n GLY 64 Ca 0.07 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.77 3.95 0.00 1.61 2.02 -0.65 -0.72 118.70 124.14 3kw1 s GLU 65 Ca 0.00 0.44 0.00 0.00 0.02 0.00 0.00 54.97 55.43 3kw1 s GLU 65 Cb 0.00 -3.07 0.00 0.00 0.10 0.00 0.00 34.13 31.16 3kw1 s GLU 65 CO 0.00 0.58 0.00 0.41 0.02 0.00 0.00 175.26 176.27 3kw1 n GLY 66 N 1.22 4.21 3.13 -1.39 0.00 -0.35 -4.82 105.19 107.19 3kw1 n GLY 66 Ca -0.09 -1.79 -0.08 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 -0.86 0.38 0.07 1.61 1.04 -1.26 -1.12 113.70 113.56 3kw1 s SER 67 Ca 0.00 -0.94 0.05 0.00 0.48 0.00 0.00 55.95 55.55 3kw1 s SER 67 Cb 0.00 0.25 -0.03 0.00 0.10 0.00 0.00 66.02 66.34 3kw1 s SER 67 CO 0.00 -0.65 -0.15 -0.76 0.98 0.00 0.00 173.24 172.66 3kw1 s LEU 68 N -2.92 2.26 0.13 2.42 1.43 -0.70 -4.93 118.68 116.38 3kw1 s LEU 68 Ca 0.08 -0.60 -0.30 0.00 -1.03 0.00 0.00 54.13 52.28 3kw1 s LEU 68 Cb 0.07 -0.56 -0.07 0.00 0.03 0.00 0.00 46.19 45.66 3kw1 s LEU 68 CO -0.09 -0.05 1.14 -0.83 0.23 0.00 0.00 176.35 176.76 3kw1 s GLY 69 N -1.66 2.67 -0.00 -3.19 0.00 -1.26 -1.91 107.32 101.97 3kw1 s GLY 69 Ca -0.01 0.84 0.04 0.00 0.00 0.00 0.00 44.72 45.59 3kw1 s GLY 69 CO 0.02 1.82 0.12 -1.30 0.00 0.00 0.00 173.10 173.77 3kw1 n THR 70 N 2.98 0.00 -3.57 0.90 -2.24 0.25 -4.92 114.28 107.67 3kw1 n THR 70 Ca 0.05 -0.25 -0.16 0.00 -2.27 0.00 0.00 64.05 61.43 3kw1 n THR 70 Cb 0.46 0.70 -0.06 0.00 -2.10 0.00 0.00 70.33 69.33 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 -1.82 -1.80 -0.01 6.98 0.00 -1.16 -4.96 121.76 118.99 3kw1 s ALA 71 Ca -0.00 1.59 0.00 0.00 0.00 0.00 0.00 51.96 53.55 3kw1 s ALA 71 Cb 0.03 -0.50 0.01 0.00 0.00 0.00 0.00 23.12 22.65 3kw1 s ALA 71 CO 0.16 -0.35 -0.00 -1.50 0.00 0.00 0.00 175.76 174.07 3kw1 s ILE 72 N -0.64 0.10 -0.26 0.00 1.10 -1.26 -1.75 121.20 118.49 3kw1 s ILE 72 Ca -0.06 0.01 -0.01 0.00 -0.51 0.00 0.00 60.65 60.08 3kw1 s ILE 72 Cb -0.02 -0.13 0.14 0.00 0.15 0.00 0.00 42.46 42.60 3kw1 s ILE 72 CO 0.06 0.06 0.37 0.00 -2.11 0.00 0.00 174.94 173.32 3kw1 s VAL 74 N 2.52 0.20 0.15 0.00 -7.23 -1.26 -0.82 120.40 113.96 3kw1 s VAL 74 Ca 0.11 -1.76 0.04 0.00 -1.81 0.00 0.00 61.98 58.57 3kw1 s VAL 74 Cb -0.15 -1.56 -0.04 0.00 0.56 0.00 0.00 36.38 35.20 3kw1 s VAL 74 CO -0.21 -0.90 0.16 0.42 -0.31 0.00 0.00 175.10 174.26 3kw1 s THR 75 N -3.93 4.64 -0.32 5.32 -4.23 -0.33 -4.96 115.64 111.83 3kw1 s THR 75 Ca 0.09 -0.99 0.01 0.00 -1.18 0.00 0.00 61.69 59.62 3kw1 s THR 75 Cb 0.08 -3.36 0.10 0.00 1.34 0.00 0.00 72.50 70.66 3kw1 s THR 75 CO -0.09 -0.09 0.08 -2.28 -0.54 0.00 0.00 174.62 171.71 3kw1 s HIS 76 N -1.72 2.33 -0.83 3.99 2.46 -1.26 -2.97 115.29 117.28 3kw1 s HIS 76 Ca 0.31 -2.12 0.10 0.00 0.47 0.00 0.00 55.06 53.82 3kw1 s HIS 76 Cb -0.10 -2.08 -0.02 0.00 -0.13 0.00 0.00 32.58 30.25 3kw1 s HIS 76 CO 0.24 -0.90 0.59 0.25 -2.47 0.00 0.00 174.74 172.45 3kw1 n THR 77 N 4.67 0.00 -3.59 0.89 -2.24 0.13 -4.96 114.28 109.17 3kw1 n THR 77 Ca -0.00 -0.38 -0.16 0.00 -2.27 0.00 0.00 64.05 61.24 3kw1 n THR 77 Cb 0.42 1.10 -0.07 0.00 -2.10 0.00 0.00 70.33 69.68 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 -1.44 -1.47 0.12 6.98 0.00 -1.24 -4.95 121.76 119.77 3kw1 s ALA 78 Ca 0.07 0.99 0.02 0.00 0.00 0.00 0.00 51.96 53.05 3kw1 s ALA 78 Cb 0.08 0.05 -0.04 0.00 0.00 0.00 0.00 23.12 23.21 3kw1 s ALA 78 CO 0.27 -0.35 0.23 0.00 0.00 0.00 0.00 175.76 175.91 3kw1 s ALA 79 N -1.32 3.90 -0.11 0.00 0.00 -1.26 -4.67 121.76 118.29 3kw1 s ALA 79 Ca -0.11 -1.01 -0.03 0.00 0.00 0.00 0.00 51.96 50.81 3kw1 s ALA 79 Cb -0.02 -1.71 0.04 0.00 0.00 0.00 0.00 23.12 21.44 3kw1 s ALA 79 CO 0.08 0.62 0.04 0.99 0.00 0.00 0.00 175.76 177.49 3kw1 s THR 80 N -1.66 0.21 0.73 0.00 2.01 -1.26 -5.03 115.64 110.63 3kw1 s THR 80 Ca 0.34 -0.03 -0.11 0.00 0.31 0.00 0.00 61.69 62.20 3kw1 s THR 80 Cb -0.11 -0.57 0.03 0.00 0.01 0.00 0.00 72.50 71.85 3kw1 s THR 80 CO 0.27 0.02 1.07 -2.16 -0.69 0.00 0.00 174.62 173.13 3kw1 s PRO 81 N 2.02 2.67 0.32 4.92 0.04 -1.26 -0.23 135.00 143.48 3kw1 s PRO 81 Ca 0.03 0.87 -0.29 0.00 0.04 0.00 0.00 61.00 61.66 3kw1 s PRO 81 Cb -0.14 -1.97 -0.13 0.00 0.04 0.00 0.00 34.50 32.31 3kw1 s PRO 81 CO -0.06 -1.27 1.31 -2.30 0.04 0.00 0.00 177.00 174.72 3kw1 n PRO 82 N -3.23 2.08 0.00 0.56 -0.02 -1.26 -3.82 135.00 129.31 3kw1 n PRO 82 Ca 0.07 0.73 0.00 0.00 -2.02 0.00 0.00 63.50 62.29 3kw1 n PRO 82 Cb 0.54 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.70 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 1.10 1.02 3.86 -1.23 0.00 0.19 -4.98 105.19 105.15 3kw1 n GLY 83 Ca 0.06 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.77 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 3.67 -0.30 0.99 1.43 -1.25 -4.68 118.68 118.54 3kw1 s LEU 84 Ca 0.00 1.36 -0.17 0.00 -1.03 0.00 0.00 54.13 54.29 3kw1 s LEU 84 Cb 0.00 -4.28 -0.02 0.00 0.03 0.00 0.00 46.19 41.91 3kw1 s LEU 84 CO 0.00 -0.54 0.46 -0.89 0.23 0.00 0.00 176.35 175.61 3kw1 s THR 85 N -2.58 5.09 -0.08 5.49 2.01 -1.26 -1.67 115.64 122.64 3kw1 s THR 85 Ca 0.55 0.53 -0.20 0.00 0.31 0.00 0.00 61.69 62.88 3kw1 s THR 85 Cb -0.10 -3.84 -0.04 0.00 0.01 0.00 0.00 72.50 68.53 3kw1 s THR 85 CO 0.34 -0.01 0.57 -0.69 -0.69 0.00 0.00 174.62 174.13 3kw1 s VAL 86 N 2.24 5.10 -0.17 3.82 1.01 0.12 -3.82 120.40 128.71 3kw1 s VAL 86 Ca 0.18 1.16 -0.00 0.00 0.00 0.00 0.00 61.98 63.31 3kw1 s VAL 86 Cb -0.16 -3.91 -0.00 0.00 0.00 0.00 0.00 36.38 32.31 3kw1 s VAL 86 CO 0.11 0.32 -0.13 -0.89 0.00 0.00 0.00 175.10 174.50 3kw1 s THR 87 N 0.55 2.79 -0.17 3.92 2.01 -0.35 -0.68 115.64 123.71 3kw1 s THR 87 Ca 0.31 -0.72 -0.07 0.00 0.31 0.00 0.00 61.69 61.52 3kw1 s THR 87 Cb -0.16 -2.20 -0.04 0.00 0.01 0.00 0.00 72.50 70.11 3kw1 s THR 87 CO 0.14 0.50 0.05 -0.69 -0.69 0.00 0.00 174.62 173.93 3kw1 s VAL 88 N 0.91 4.67 -0.18 3.82 1.01 0.61 -1.96 120.40 129.28 3kw1 s VAL 88 Ca -0.03 -0.08 -0.03 0.00 0.00 0.00 0.00 61.98 61.84 3kw1 s VAL 88 Cb -0.15 -3.08 -0.02 0.00 0.00 0.00 0.00 36.38 33.13 3kw1 s VAL 88 CO -0.01 0.48 -0.06 -0.89 0.00 0.00 0.00 175.10 174.62 3kw1 s THR 89 N 0.22 3.47 -0.17 3.92 2.01 0.42 -1.05 115.64 124.46 3kw1 s THR 89 Ca 0.03 -0.49 -0.01 0.00 0.31 0.00 0.00 61.69 61.54 3kw1 s THR 89 Cb -0.12 -2.53 -0.00 0.00 0.01 0.00 0.00 72.50 69.85 3kw1 s THR 89 CO 0.01 0.47 -0.13 0.00 -0.69 0.00 0.00 174.62 174.27 3kw1 s ALA 90 N 0.89 2.56 -0.14 7.40 0.00 -0.67 -1.17 121.76 130.63 3kw1 s ALA 90 Ca -0.01 -1.07 0.01 0.00 0.00 0.00 0.00 51.96 50.90 3kw1 s ALA 90 Cb -0.15 -1.31 0.02 0.00 0.00 0.00 0.00 23.12 21.68 3kw1 s ALA 90 CO 0.01 -0.10 -0.17 -2.00 0.00 0.00 0.00 175.76 173.50 3kw1 s GLU 91 N 0.93 2.50 0.09 0.00 2.12 0.45 -0.83 118.70 123.96 3kw1 s GLU 91 Ca -0.03 -0.65 -0.31 0.00 0.36 0.00 0.00 54.97 54.34 3kw1 s GLU 91 Cb -0.15 -2.15 -0.08 0.00 0.26 0.00 0.00 34.13 32.01 3kw1 s GLU 91 CO -0.01 -0.12 1.57 -1.17 -0.54 0.00 0.00 175.26 174.98 3kw1 s LEU 92 N 1.13 4.36 -0.17 2.70 2.96 -0.81 -0.75 118.68 128.09 3kw1 s LEU 92 Ca -0.02 2.45 0.10 0.00 -0.22 0.00 0.00 54.13 56.44 3kw1 s LEU 92 Cb -0.14 -3.57 -0.17 0.00 0.50 0.00 0.00 46.19 42.80 3kw1 s LEU 92 CO -0.06 -0.82 -0.03 0.54 -1.32 0.00 0.00 176.35 174.67 3kw1 n ARG 93 N 4.96 1.11 -3.60 1.98 5.12 0.12 -0.91 116.66 125.45 3kw1 n ARG 93 Ca 0.14 0.03 -0.10 0.00 -1.93 0.00 0.00 57.85 55.99 3kw1 n ARG 93 Cb 0.41 -1.40 -0.03 0.00 -1.16 0.00 0.00 32.46 30.27 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 -5.29 -0.40 -0.30 0.55 1.04 -0.97 -4.87 113.70 103.45 3kw1 s SER 94 Ca -0.14 -0.26 -0.01 0.00 0.48 0.00 0.00 55.95 56.02 3kw1 s SER 94 Cb 0.05 0.59 0.10 0.00 0.10 0.00 0.00 66.02 66.87 3kw1 s SER 94 CO 0.58 -1.03 0.09 -0.69 0.98 0.00 0.00 173.24 173.18 3kw1 s VAL 95 N -3.81 0.84 -0.57 5.02 1.01 -1.26 -1.68 120.40 119.94 3kw1 s VAL 95 Ca 0.05 -1.35 -0.11 0.00 0.00 0.00 0.00 61.98 60.57 3kw1 s VAL 95 Cb -0.01 -1.62 0.14 0.00 0.00 0.00 0.00 36.38 34.89 3kw1 s VAL 95 CO -0.07 -0.66 0.47 -1.61 0.00 0.00 0.00 175.10 173.23 3kw1 s GLU 96 N 1.64 2.81 6.89 2.72 2.02 0.57 -4.96 118.70 130.40 3kw1 s GLU 96 Ca 0.09 -1.97 0.00 0.00 0.02 0.00 0.00 54.97 53.12 3kw1 s GLU 96 Cb -0.17 -4.09 0.00 0.00 0.10 0.00 0.00 34.13 29.97 3kw1 s GLU 96 CO -0.25 -1.24 0.00 0.41 0.02 0.00 0.00 175.26 174.20 3kw1 n GLY 97 N 4.66 2.16 1.08 -1.39 0.00 -1.26 -1.46 105.19 108.98 3kw1 n GLY 97 Ca -0.04 -0.16 0.09 0.00 0.00 0.00 0.00 46.02 45.92 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 5.60 2.83 -4.09 1.61 5.12 -1.26 -4.92 116.66 121.54 3kw1 n ARG 98 Ca 0.00 -2.44 -0.35 0.00 -1.93 0.00 0.00 57.85 53.14 3kw1 n ARG 98 Cb 0.00 -1.47 -0.12 0.00 -1.16 0.00 0.00 32.46 29.72 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 -1.05 3.71 -0.03 5.56 1.04 -0.54 -0.04 118.95 127.60 3kw1 s ARG 99 Ca 0.39 -0.48 0.07 0.00 -1.04 0.00 0.00 55.73 54.67 3kw1 s ARG 99 Cb 0.21 -3.10 -0.02 0.00 -2.04 0.00 0.00 34.95 29.99 3kw1 s ARG 99 CO 0.26 0.09 -0.25 -0.51 -0.04 0.00 0.00 175.30 174.86 3kw1 s LEU 100 N 0.80 2.12 -0.15 -1.89 1.02 0.12 -0.31 118.68 120.39 3kw1 s LEU 100 Ca 0.01 -0.46 0.02 0.00 0.02 0.00 0.00 54.13 53.72 3kw1 s LEU 100 Cb -0.14 -1.37 0.01 0.00 0.02 0.00 0.00 46.19 44.71 3kw1 s LEU 100 CO 0.02 0.30 -0.20 -0.55 0.02 0.00 0.00 176.35 175.94 3kw1 s SER 101 N -0.49 3.02 -0.07 2.29 0.15 -0.68 -0.11 113.70 117.82 3kw1 s SER 101 Ca 0.06 -0.59 0.00 0.00 0.70 0.00 0.00 55.95 56.12 3kw1 s SER 101 Cb -0.11 -1.40 -0.03 0.00 -1.71 0.00 0.00 66.02 62.77 3kw1 s SER 101 CO 0.00 0.05 -0.05 0.26 1.20 0.00 0.00 173.24 174.70 3kw1 s TRP 102 N 0.97 3.00 -0.15 3.44 0.52 0.15 0.15 118.94 127.02 3kw1 s TRP 102 Ca -0.04 0.07 -0.24 0.00 0.02 0.00 0.00 56.10 55.92 3kw1 s TRP 102 Cb -0.15 -1.73 -0.02 0.00 -1.15 0.00 0.00 33.47 30.42 3kw1 s TRP 102 CO -0.05 0.37 0.74 0.50 0.02 0.00 0.00 176.95 178.54 3kw1 s ARG 103 N -0.86 4.32 0.03 4.98 3.52 0.07 -0.61 118.95 130.40 3kw1 s ARG 103 Ca 0.13 0.88 0.09 0.00 -0.13 0.00 0.00 55.73 56.69 3kw1 s ARG 103 Cb -0.11 -3.54 -0.03 0.00 -1.56 0.00 0.00 34.95 29.72 3kw1 s ARG 103 CO 0.02 -0.19 -0.26 0.14 -0.81 0.00 0.00 175.30 174.20 3kw1 s VAL 104 N 1.69 2.07 0.15 7.11 -7.23 -0.44 -0.41 120.40 123.34 3kw1 s VAL 104 Ca 0.36 -1.29 -0.12 0.00 -1.81 0.00 0.00 61.98 59.12 3kw1 s VAL 104 Cb -0.17 -1.76 0.01 0.00 0.56 0.00 0.00 36.38 35.03 3kw1 s VAL 104 CO 0.14 0.42 0.34 -0.94 -0.31 0.00 0.00 175.10 174.75 3kw1 s SER 105 N -1.04 -0.07 -0.11 4.85 1.04 -0.32 -1.17 113.70 116.89 3kw1 s SER 105 Ca 0.11 -0.63 -0.09 0.00 0.48 0.00 0.00 55.95 55.81 3kw1 s SER 105 Cb -0.10 0.46 0.03 0.00 0.10 0.00 0.00 66.02 66.51 3kw1 s SER 105 CO 0.01 -0.89 0.28 0.00 0.98 0.00 0.00 173.24 173.62 3kw1 s ALA 106 N -3.89 -0.69 0.01 5.32 0.00 -0.47 -0.44 121.76 121.61 3kw1 s ALA 106 Ca 0.10 0.80 0.01 0.00 0.00 0.00 0.00 51.96 52.87 3kw1 s ALA 106 Cb 0.02 -0.47 -0.01 0.00 0.00 0.00 0.00 23.12 22.66 3kw1 s ALA 106 CO -0.05 -0.14 -0.03 -1.58 0.00 0.00 0.00 175.76 173.96 3kw1 s HIS 107 N 0.21 0.30 -0.28 0.00 5.04 -0.83 -0.86 115.29 118.87 3kw1 s HIS 107 Ca -0.00 -0.24 0.16 0.00 -1.54 0.00 0.00 55.06 53.43 3kw1 s HIS 107 Cb -0.02 -0.20 0.63 0.00 0.04 0.00 0.00 32.58 33.03 3kw1 s HIS 107 CO -0.00 -0.06 1.54 -0.40 -2.34 0.00 0.00 174.74 173.47 3kw1 n ASP 108 N 2.40 4.52 0.00 9.88 5.68 -0.22 -1.21 116.55 137.59 3kw1 n ASP 108 Ca -0.17 -2.92 0.00 0.00 -0.50 0.00 0.00 54.79 51.20 3kw1 n ASP 108 Cb 0.57 -0.58 0.00 0.00 -1.14 0.00 0.00 41.12 39.97 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 -0.01 2.33 0.68 6.12 0.00 -1.25 -4.13 105.19 108.92 3kw1 n GLY 109 Ca 0.23 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.16 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 -4.28 1.61 0.31 -1.26 -5.08 118.33 108.44 3kw1 n VAL 110 Ca 0.00 -0.01 -0.19 0.00 -0.01 0.00 0.00 64.34 64.14 3kw1 n VAL 110 Cb 0.00 -1.72 -0.11 0.00 -0.91 0.00 0.00 33.84 31.10 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 -5.96 2.25 0.14 4.52 1.01 -1.26 -5.11 116.67 112.27 3kw1 s ASP 111 Ca -0.14 -0.88 -0.31 0.00 0.71 0.00 0.00 52.55 51.93 3kw1 s ASP 111 Cb 0.04 -0.10 -0.11 0.00 1.01 0.00 0.00 42.92 43.77 3kw1 s ASP 111 CO 0.18 -0.14 1.83 -0.62 0.21 0.00 0.00 175.17 176.63 3kw1 n GLU 112 N 0.24 2.83 -0.01 8.23 -0.58 -1.26 -1.06 120.64 129.03 3kw1 n GLU 112 Ca -0.13 1.03 0.07 0.00 -0.42 0.00 0.00 57.16 57.71 3kw1 n GLU 112 Cb 0.58 -2.92 -0.11 0.00 -0.57 0.00 0.00 31.44 28.42 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 4.62 0.00 -3.58 -3.67 -5.35 -0.04 -4.09 119.36 107.25 3kw1 n ILE 113 Ca 0.18 -0.31 -0.05 0.00 -0.27 0.00 0.00 62.75 62.30 3kw1 n ILE 113 Cb 0.37 0.31 -0.02 0.00 -1.74 0.00 0.00 39.64 38.56 3kw1 n ILE 113 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 3kw1 s GLY 114 N -3.47 -0.32 0.12 3.28 0.00 -1.05 -0.70 107.32 105.18 3kw1 s GLY 114 Ca -0.04 1.51 -0.25 0.00 0.00 0.00 0.00 44.72 45.94 3kw1 s GLY 114 CO 0.61 0.51 0.72 -1.35 0.00 0.00 0.00 173.10 173.59 3kw1 s SER 115 N -2.21 -0.45 0.00 1.64 1.04 -1.16 -1.36 113.70 111.19 3kw1 s SER 115 Ca 0.08 -0.08 0.00 0.00 0.48 0.00 0.00 55.95 56.44 3kw1 s SER 115 Cb -0.01 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.65 3kw1 s SER 115 CO -0.05 -0.89 0.00 0.61 0.98 0.00 0.00 173.24 173.89 3kw1 n GLY 116 N -0.35 -0.56 3.01 7.32 0.00 -0.32 -1.19 105.19 113.10 3kw1 n GLY 116 Ca -0.13 -0.27 -0.11 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.84 0.31 -0.02 2.61 -4.23 -0.00 -1.32 115.64 110.14 3kw1 s THR 117 Ca 0.00 -0.87 0.01 0.00 -1.18 0.00 0.00 61.69 59.65 3kw1 s THR 117 Cb 0.00 -0.40 0.01 0.00 1.34 0.00 0.00 72.50 73.46 3kw1 s THR 117 CO 0.00 -0.37 -0.02 -2.28 -0.54 0.00 0.00 174.62 171.42 3kw1 s HIS 118 N -1.22 0.30 -0.02 3.99 5.04 0.22 -1.41 115.29 122.19 3kw1 s HIS 118 Ca -0.11 -0.03 0.05 0.00 -1.54 0.00 0.00 55.06 53.43 3kw1 s HIS 118 Cb -0.09 -0.29 -0.03 0.00 0.04 0.00 0.00 32.58 32.21 3kw1 s HIS 118 CO -0.00 -0.07 -0.16 -1.21 -2.34 0.00 0.00 174.74 170.97 3kw1 s GLU 119 N 0.46 2.36 0.06 2.88 2.02 -0.72 0.31 118.70 126.07 3kw1 s GLU 119 Ca -0.04 -0.79 0.03 0.00 0.02 0.00 0.00 54.97 54.19 3kw1 s GLU 119 Cb -0.07 -2.31 -0.03 0.00 0.10 0.00 0.00 34.13 31.82 3kw1 s GLU 119 CO -0.01 0.59 -0.10 1.03 0.02 0.00 0.00 175.26 176.79 3kw1 s ARG 120 N -0.98 0.70 -0.10 1.61 0.52 0.85 -0.59 118.95 120.96 3kw1 s ARG 120 Ca 0.13 -0.92 0.04 0.00 -0.52 0.00 0.00 55.73 54.45 3kw1 s ARG 120 Cb -0.11 -0.51 -0.00 0.00 0.52 0.00 0.00 34.95 34.85 3kw1 s ARG 120 CO 0.02 0.10 -0.23 0.00 0.02 0.00 0.00 175.30 175.21 3kw1 s ALA 121 N -1.63 2.23 0.03 2.13 0.00 -0.80 0.15 121.76 123.87 3kw1 s ALA 121 Ca -0.04 -0.96 -0.30 0.00 0.00 0.00 0.00 51.96 50.66 3kw1 s ALA 121 Cb -0.08 -0.86 -0.05 0.00 0.00 0.00 0.00 23.12 22.14 3kw1 s ALA 121 CO 0.01 0.29 1.13 0.08 0.00 0.00 0.00 175.76 177.27 3kw1 s VAL 122 N 0.32 4.32 0.17 0.00 1.01 0.95 -1.71 120.40 125.45 3kw1 s VAL 122 Ca -0.17 1.66 0.11 0.00 0.00 0.00 0.00 61.98 63.58 3kw1 s VAL 122 Cb -0.18 -4.07 -0.04 0.00 0.00 0.00 0.00 36.38 32.10 3kw1 s VAL 122 CO 0.08 0.12 -0.23 0.27 0.00 0.00 0.00 175.10 175.35 3kw1 s ILE 123 N 1.12 2.47 -0.39 2.22 -4.36 -0.28 -4.94 121.20 117.05 3kw1 s ILE 123 Ca 0.56 -1.87 -0.29 0.00 -0.26 0.00 0.00 60.65 58.80 3kw1 s ILE 123 Cb -0.26 -2.16 -0.00 0.00 1.25 0.00 0.00 42.46 41.28 3kw1 s ILE 123 CO 0.28 -0.04 1.58 -2.28 0.24 0.00 0.00 174.94 174.72 3kw1 s HIS 124 N -1.46 2.14 0.22 1.37 2.46 -1.26 -1.21 115.29 117.54 3kw1 s HIS 124 Ca 0.19 0.64 -0.08 0.00 0.47 0.00 0.00 55.06 56.28 3kw1 s HIS 124 Cb -0.09 -4.24 0.24 0.00 -0.13 0.00 0.00 32.58 28.36 3kw1 s HIS 124 CO 0.09 -2.38 1.84 -0.07 -2.47 0.00 0.00 174.74 171.75 3kw1 h LEU 125 N 12.91 0.73 -0.12 8.88 3.38 -1.24 -1.47 115.31 138.38 3kw1 h LEU 125 Ca -0.30 0.01 -0.24 0.00 0.09 0.00 0.00 57.88 57.44 3kw1 h LEU 125 Cb 1.13 -0.14 0.01 0.00 0.09 0.00 0.00 40.66 41.75 3kw1 h LEU 125 CO 1.07 0.49 -0.97 -0.33 0.09 0.00 0.00 178.44 178.79 3kw1 h GLU 126 N 0.86 0.53 0.05 1.13 4.39 -1.92 -0.69 114.58 118.93 3kw1 h GLU 126 Ca 0.31 -0.56 -0.00 0.00 0.34 0.00 0.00 59.36 59.45 3kw1 h GLU 126 Cb 0.09 0.16 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 3kw1 h GLU 126 CO -0.14 1.19 -0.02 -0.22 -1.16 0.00 0.00 179.01 178.65 3kw1 h LYS 127 N 0.30 -0.07 -0.66 2.33 3.64 -1.90 -1.83 116.57 118.39 3kw1 h LYS 127 Ca -0.10 0.00 0.09 0.00 -1.27 0.00 0.00 60.65 59.38 3kw1 h LYS 127 Cb 1.61 0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 33.38 3kw1 h LYS 127 CO 0.18 -0.00 0.30 0.35 -2.27 0.00 0.00 179.45 178.01 3kw1 h PHE 128 N -0.12 0.54 -0.87 1.91 3.57 -1.23 -1.75 116.94 119.00 3kw1 h PHE 128 Ca -0.01 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.53 3kw1 h PHE 128 Cb 0.10 -0.14 -0.04 0.00 2.79 0.00 0.00 35.95 38.65 3kw1 h PHE 128 CO -0.06 0.18 0.58 -0.91 -2.23 0.00 0.00 178.31 175.87 3kw1 h ASN 129 N 0.53 0.99 -0.67 0.41 2.35 -0.93 -0.90 115.58 117.35 3kw1 h ASN 129 Ca 0.33 -0.02 -0.05 0.00 -0.55 0.00 0.00 56.30 56.00 3kw1 h ASN 129 Cb 0.36 -0.25 -0.03 0.00 0.05 0.00 0.00 38.32 38.45 3kw1 h ASN 129 CO -0.27 0.71 0.23 0.00 -1.65 0.00 0.00 177.43 176.45 3kw1 h ALA 130 N 1.33 0.88 -0.16 -0.83 0.00 -1.04 0.26 119.26 119.69 3kw1 h ALA 130 Ca 0.32 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 55.05 3kw1 h ALA 130 Cb -0.12 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.39 3kw1 h ALA 130 CO -0.08 0.54 0.01 0.87 0.00 0.00 0.00 179.25 180.59 3kw1 h LYS 131 N 0.97 0.06 0.00 0.00 1.57 -0.68 -0.76 116.57 117.73 3kw1 h LYS 131 Ca 0.22 -0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.94 3kw1 h LYS 131 Cb 0.27 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.56 3kw1 h LYS 131 CO -0.01 0.04 -0.28 -0.24 -0.57 0.00 0.00 179.45 178.38 3kw1 h VAL 132 N 0.06 0.91 -0.76 0.50 3.04 -0.99 -0.78 116.25 118.24 3kw1 h VAL 132 Ca 0.07 -1.09 -0.00 0.00 -1.01 0.00 0.00 66.70 64.67 3kw1 h VAL 132 Cb 0.08 1.64 -0.04 0.00 -2.01 0.00 0.00 31.29 30.97 3kw1 h VAL 132 CO -0.12 0.28 0.47 -0.09 -1.01 0.00 0.00 177.57 177.10 3kw1 h ARG 133 N 0.00 1.02 -0.00 4.17 2.43 -0.38 -1.86 114.38 119.75 3kw1 h ARG 133 Ca -0.00 -0.08 -0.18 0.00 -0.81 0.00 0.00 59.98 58.91 3kw1 h ARG 133 Cb 0.62 -0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 3kw1 h ARG 133 CO 0.04 0.70 -0.81 0.37 -1.51 0.00 0.00 179.97 178.76 3kw1 h GLN 134 N 1.04 0.08 -0.01 0.20 5.75 0.29 -3.06 115.11 119.40 3kw1 h GLN 134 Ca 0.27 -0.08 0.00 0.00 -0.15 0.00 0.00 58.65 58.69 3kw1 h GLN 134 Cb -0.06 0.02 0.00 0.00 1.07 0.00 0.00 27.48 28.51 3kw1 h GLN 134 CO -0.05 0.85 -0.01 0.36 -2.65 0.00 0.00 178.83 177.32 3kw1 n LYS 135 N -3.63 1.64 -1.86 1.69 2.85 -0.81 -4.90 118.16 113.13 3kw1 n LYS 135 Ca -0.02 -0.95 -0.42 0.00 -1.05 0.00 0.00 58.31 55.87 3kw1 n LYS 135 Cb 0.77 -1.48 -0.03 0.00 -0.65 0.00 0.00 35.03 33.64 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 -2.01 3.23 0.00 0.58 2.01 -0.72 -5.09 115.64 113.65 3kw1 s THR 136 Ca 0.38 0.40 0.00 0.00 0.31 0.00 0.00 61.69 62.77 3kw1 s THR 136 Cb 0.21 -3.26 0.00 0.00 0.01 0.00 0.00 72.50 69.46 3kw1 s THR 136 CO 0.34 -0.03 0.00 -2.65 -0.69 0.00 0.00 174.62 171.59