#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k1e s THR 3 N 0.00 4.93 0.18 1.55 -4.23 -1.26 -4.26 115.64 112.55 3k1e s THR 3 Ca 0.00 0.53 -0.31 0.00 -1.18 0.00 0.00 61.69 60.72 3k1e s THR 3 Cb 0.00 -3.64 -0.10 0.00 1.34 0.00 0.00 72.50 70.10 3k1e s THR 3 CO 0.00 -0.00 1.58 -2.84 -0.54 0.00 0.00 174.62 172.82 3k1e s PRO 4 N -2.64 4.20 -0.20 3.99 0.02 -1.25 -4.21 135.00 134.92 3k1e s PRO 4 Ca 0.45 2.40 -0.29 0.00 0.02 0.00 0.00 61.00 63.58 3k1e s PRO 4 Cb -0.12 -3.13 -0.00 0.00 0.02 0.00 0.00 34.50 31.27 3k1e s PRO 4 CO 0.21 -0.61 1.13 0.50 -0.33 0.00 0.00 177.00 177.90 3k1e s ARG 5 N 0.94 4.26 -0.16 5.54 3.52 0.22 -4.98 118.95 128.29 3k1e s ARG 5 Ca 0.69 1.49 -0.03 0.00 -0.13 0.00 0.00 55.73 57.75 3k1e s ARG 5 Cb -0.45 -3.69 0.05 0.00 -1.56 0.00 0.00 34.95 29.31 3k1e s ARG 5 CO 0.33 -0.65 0.05 1.03 -0.81 0.00 0.00 175.30 175.26 3k1e s ARG 6 N 3.26 0.37 0.06 5.12 1.81 -1.25 -4.26 118.95 124.05 3k1e s ARG 6 Ca 0.49 -0.17 -0.01 0.00 -1.72 0.00 0.00 55.73 54.31 3k1e s ARG 6 Cb -0.18 -1.76 0.01 0.00 -0.45 0.00 0.00 34.95 32.57 3k1e s ARG 6 CO 0.10 -0.59 0.10 -0.40 -0.68 0.00 0.00 175.30 173.83 3k1e n ASP 7 N 5.17 -0.29 -0.12 0.23 5.68 0.21 -4.99 116.55 122.44 3k1e n ASP 7 Ca -0.08 -1.26 0.03 0.00 -0.50 0.00 0.00 54.79 52.99 3k1e n ASP 7 Cb 0.48 0.49 0.35 0.00 -1.14 0.00 0.00 41.12 41.30 3k1e n ASP 7 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3k1e h ALA 8 N 1.81 1.63 0.10 2.12 0.00 -2.01 -3.06 119.26 119.84 3k1e h ALA 8 Ca -0.05 -0.04 -0.30 0.00 0.00 0.00 0.00 54.91 54.53 3k1e h ALA 8 Cb 0.18 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3k1e h ALA 8 CO 0.06 0.32 -1.56 0.93 0.00 0.00 0.00 179.25 179.01 3k1e h GLU 9 N 0.76 0.21 -3.57 0.00 4.39 -2.01 -3.41 114.58 110.96 3k1e h GLU 9 Ca 0.23 -0.35 -0.27 0.00 0.34 0.00 0.00 59.36 59.31 3k1e h GLU 9 Cb 0.00 0.13 -0.32 0.00 -0.10 0.00 0.00 28.75 28.47 3k1e h GLU 9 CO -0.06 1.04 -0.71 -0.47 -1.16 0.00 0.00 179.01 177.65 3k1e s TYR 10 N -2.62 0.00 0.72 4.33 6.14 -1.16 -3.51 117.35 121.26 3k1e s TYR 10 Ca -0.09 0.12 -0.16 0.00 0.64 0.00 0.00 57.07 57.58 3k1e s TYR 10 Cb 0.07 -0.15 0.02 0.00 0.42 0.00 0.00 41.96 42.32 3k1e s TYR 10 CO 0.84 -0.07 1.09 -2.30 0.64 0.00 0.00 175.55 175.76 3k1e n PRO 11 N 3.80 0.60 -1.73 4.97 -0.02 -1.26 0.64 135.00 142.00 3k1e n PRO 11 Ca -0.22 0.26 -0.43 0.00 -2.02 0.00 0.00 63.50 61.10 3k1e n PRO 11 Cb 0.54 -2.34 -0.03 0.00 -0.02 0.00 0.00 33.50 31.65 3k1e n PRO 11 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 3k1e s PRO 12 N -3.48 3.71 0.29 0.52 0.02 -1.23 -4.87 135.00 129.96 3k1e s PRO 12 Ca 0.76 2.23 0.03 0.00 0.02 0.00 0.00 61.00 64.03 3k1e s PRO 12 Cb -0.34 -4.22 0.72 0.00 0.02 0.00 0.00 34.50 30.68 3k1e s PRO 12 CO 0.48 -1.44 1.68 -1.35 -0.33 0.00 0.00 177.00 176.04 3k1e h PRO 13 N 12.25 0.33 -0.94 5.54 0.11 -1.79 -0.09 132.00 147.41 3k1e h PRO 13 Ca -0.43 -0.02 0.04 0.00 0.11 0.00 0.00 66.00 65.70 3k1e h PRO 13 Cb 1.22 -0.07 -0.05 0.00 0.11 0.00 0.00 31.00 32.20 3k1e h PRO 13 CO 0.96 0.22 0.61 0.93 -0.21 0.00 0.00 178.00 180.51 3k1e h GLU 14 N 0.34 1.13 -0.35 1.05 3.07 -1.96 -0.37 114.58 117.49 3k1e h GLU 14 Ca 0.55 -0.07 -0.05 0.00 -0.50 0.00 0.00 59.36 59.30 3k1e h GLU 14 Cb 1.07 -0.25 -0.01 0.00 -0.84 0.00 0.00 28.75 28.71 3k1e h GLU 14 CO -0.56 0.75 0.02 0.35 -1.40 0.00 0.00 179.01 178.17 3k1e h PHE 15 N 1.16 0.64 -0.38 4.33 3.57 -1.41 -0.63 116.94 124.23 3k1e h PHE 15 Ca 0.38 -0.10 -0.03 0.00 3.53 0.00 0.00 57.97 61.75 3k1e h PHE 15 Cb 0.03 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.59 3k1e h PHE 15 CO -0.00 0.69 0.14 -0.07 -2.23 0.00 0.00 178.31 176.84 3k1e h LEU 16 N 0.42 0.54 -0.62 0.59 3.38 -0.87 -1.14 115.31 117.60 3k1e h LEU 16 Ca 0.10 -0.18 -0.10 0.00 0.09 0.00 0.00 57.88 57.79 3k1e h LEU 16 Cb 0.42 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 3k1e h LEU 16 CO 0.01 0.57 -0.02 -0.33 0.09 0.00 0.00 178.44 178.77 3k1e h GLU 17 N 0.47 1.07 -0.03 1.13 4.39 -1.10 -2.90 114.58 117.60 3k1e h GLU 17 Ca 0.13 -0.35 -0.03 0.00 0.34 0.00 0.00 59.36 59.45 3k1e h GLU 17 Cb 0.21 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.76 3k1e h GLU 17 CO -0.01 1.05 -0.12 0.00 -1.16 0.00 0.00 179.01 178.77 3k1e h ALA 18 N 1.00 1.74 -0.00 3.43 0.00 -0.85 -2.56 119.26 122.03 3k1e h ALA 18 Ca 0.17 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3k1e h ALA 18 Cb 0.58 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.33 3k1e h ALA 18 CO 0.03 0.19 -0.29 -1.33 0.00 0.00 0.00 179.25 177.86 3k1e n MET 19 N -4.37 0.27 0.02 0.00 2.81 -0.45 -4.43 117.12 110.96 3k1e n MET 19 Ca -0.02 -0.12 -0.11 0.00 -1.81 0.00 0.00 57.70 55.64 3k1e n MET 19 Cb 0.21 -1.50 -0.04 0.00 -0.71 0.00 0.00 33.22 31.18 3k1e n MET 19 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 3k1e h LYS 20 N 0.30 -0.37 -0.23 0.03 3.64 -1.26 -0.20 116.57 118.47 3k1e h LYS 20 Ca 0.00 0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.40 3k1e h LYS 20 Cb 0.47 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 3k1e h LYS 20 CO 0.00 -0.25 0.12 -1.35 -2.27 0.00 0.00 179.45 175.70 3k1e h PRO 21 N -0.39 0.31 -0.26 1.90 0.11 -1.79 -1.64 132.00 130.24 3k1e h PRO 21 Ca 0.09 -0.03 -0.16 0.00 0.11 0.00 0.00 66.00 66.01 3k1e h PRO 21 Cb 0.52 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 31.57 3k1e h PRO 21 CO -0.32 0.24 -0.47 -0.07 -0.21 0.00 0.00 178.00 177.18 3k1e h LEU 22 N 0.32 0.86 -0.64 2.35 3.38 -1.58 -1.85 115.31 118.14 3k1e h LEU 22 Ca 0.08 -0.53 0.07 0.00 0.09 0.00 0.00 57.88 57.59 3k1e h LEU 22 Cb 0.03 -0.25 -0.06 0.00 0.09 0.00 0.00 40.66 40.47 3k1e h LEU 22 CO -0.01 1.23 0.32 -0.09 0.09 0.00 0.00 178.44 179.98 3k1e h ARG 23 N 0.52 0.56 -0.53 1.13 2.43 -0.62 -0.44 114.38 117.44 3k1e h ARG 23 Ca 0.01 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.12 3k1e h ARG 23 Cb 1.07 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 30.47 3k1e h ARG 23 CO 0.11 0.37 0.22 0.93 -1.51 0.00 0.00 179.97 180.09 3k1e h GLU 24 N 0.58 0.79 -0.20 0.20 3.07 -1.11 0.24 114.58 118.14 3k1e h GLU 24 Ca 0.30 -0.14 0.03 0.00 -0.50 0.00 0.00 59.36 59.06 3k1e h GLU 24 Cb 0.27 -0.13 -0.03 0.00 -0.84 0.00 0.00 28.75 28.02 3k1e h GLU 24 CO -0.23 0.68 0.02 0.82 -1.40 0.00 0.00 179.01 178.90 3k1e h ILE 25 N 0.72 0.88 0.04 3.13 2.04 -1.03 -2.75 117.51 120.54 3k1e h ILE 25 Ca 0.18 -0.03 -0.23 0.00 1.00 0.00 0.00 64.86 65.77 3k1e h ILE 25 Cb 0.18 0.78 -0.00 0.00 -0.74 0.00 0.00 36.82 37.04 3k1e h ILE 25 CO -0.02 0.02 -1.03 0.00 0.00 0.00 0.00 178.15 177.12 3k1e h ILE 27 N 0.14 1.26 -0.50 0.00 2.04 -0.57 -1.31 117.51 118.57 3k1e h ILE 27 Ca -0.09 -0.71 -0.06 0.00 1.00 0.00 0.00 64.86 65.01 3k1e h ILE 27 Cb 1.70 0.20 -0.02 0.00 -0.74 0.00 0.00 36.82 37.95 3k1e h ILE 27 CO 0.17 0.30 0.07 0.11 0.00 0.00 0.00 178.15 178.81 3k1e h LYS 28 N 1.17 0.79 0.01 2.37 1.57 -1.20 -0.79 116.57 120.48 3k1e h LYS 28 Ca 0.28 -0.18 -0.19 0.00 -1.87 0.00 0.00 60.65 58.69 3k1e h LYS 28 Cb 0.11 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 3k1e h LYS 28 CO -0.04 0.75 -0.88 0.87 -0.57 0.00 0.00 179.45 179.58 3k1e h LYS 29 N 0.75 0.14 0.00 3.15 1.57 -1.14 -3.38 116.57 117.66 3k1e h LYS 29 Ca 0.16 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3k1e h LYS 29 Cb 0.35 0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.71 3k1e h LYS 29 CO 0.01 0.93 -1.40 0.25 -0.57 0.00 0.00 179.45 178.67 3k1e n THR 30 N -3.62 0.00 -1.17 -0.16 -2.24 -0.52 -5.01 114.28 101.57 3k1e n THR 30 Ca -0.03 -0.24 -0.06 0.00 -2.27 0.00 0.00 64.05 61.46 3k1e n THR 30 Cb 0.81 0.32 -0.02 0.00 -2.10 0.00 0.00 70.33 69.34 3k1e n THR 30 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3k1e n GLY 31 N 1.86 0.74 3.76 3.38 0.00 -0.31 -4.74 105.19 109.88 3k1e n GLY 31 Ca -0.02 -0.24 -0.39 0.00 0.00 0.00 0.00 46.02 45.37 3k1e n GLY 31 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3k1e s VAL 32 N -1.93 2.02 0.39 1.61 0.11 -1.26 -4.99 120.40 116.34 3k1e s VAL 32 Ca 0.00 0.01 -0.12 0.00 -2.93 0.00 0.00 61.98 58.94 3k1e s VAL 32 Cb 0.00 -3.01 -0.07 0.00 -1.53 0.00 0.00 36.38 31.77 3k1e s VAL 32 CO 0.00 0.00 0.78 0.42 -3.33 0.00 0.00 175.10 172.97 3k1e s THR 33 N -1.22 4.74 0.38 5.04 -4.23 -1.26 -4.95 115.64 114.13 3k1e s THR 33 Ca 0.64 0.75 0.17 0.00 -1.18 0.00 0.00 61.69 62.07 3k1e s THR 33 Cb -0.43 -3.70 0.17 0.00 1.34 0.00 0.00 72.50 69.87 3k1e s THR 33 CO 0.55 -0.45 1.92 -0.33 -0.54 0.00 0.00 174.62 175.76 3k1e h GLU 34 N 1.48 0.00 -0.71 3.99 5.08 -2.00 -2.47 114.58 119.94 3k1e h GLU 34 Ca -0.47 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 57.82 3k1e h GLU 34 Cb 1.18 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.41 3k1e h GLU 34 CO 0.64 0.27 0.16 0.93 -1.00 0.00 0.00 179.01 180.01 3k1e h GLU 35 N 0.00 1.14 -0.67 2.33 3.07 -1.99 -1.81 114.58 116.65 3k1e h GLU 35 Ca -0.00 -0.28 -0.06 0.00 -0.50 0.00 0.00 59.36 58.52 3k1e h GLU 35 Cb 0.52 -0.15 -0.03 0.00 -0.84 0.00 0.00 28.75 28.26 3k1e h GLU 35 CO 0.03 1.01 0.20 0.00 -1.40 0.00 0.00 179.01 178.85 3k1e h ALA 36 N 1.08 1.08 0.07 3.43 0.00 -1.84 -1.03 119.26 122.05 3k1e h ALA 36 Ca 0.22 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3k1e h ALA 36 Cb 0.39 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3k1e h ALA 36 CO 0.00 0.62 -0.03 0.82 0.00 0.00 0.00 179.25 180.66 3k1e h ILE 37 N 0.99 1.17 -0.29 0.00 2.04 -1.31 -1.96 117.51 118.15 3k1e h ILE 37 Ca 0.22 -0.87 -0.12 0.00 1.00 0.00 0.00 64.86 65.09 3k1e h ILE 37 Cb 0.30 1.72 -0.01 0.00 -0.74 0.00 0.00 36.82 38.09 3k1e h ILE 37 CO -0.01 0.21 -0.31 -0.29 0.00 0.00 0.00 178.15 177.76 3k1e h ILE 38 N -0.49 1.28 -0.46 -0.67 6.09 -1.31 0.19 117.51 122.14 3k1e h ILE 38 Ca -0.01 -1.41 -0.04 0.00 -1.37 0.00 0.00 64.86 62.03 3k1e h ILE 38 Cb 0.42 1.39 -0.02 0.00 0.47 0.00 0.00 36.82 39.09 3k1e h ILE 38 CO 0.02 0.45 0.13 -0.08 -3.07 0.00 0.00 178.15 175.60 3k1e h GLU 39 N 0.51 0.73 -0.55 2.19 4.57 -1.24 0.17 114.58 120.96 3k1e h GLU 39 Ca 0.06 -0.16 -0.09 0.00 -1.18 0.00 0.00 59.36 57.99 3k1e h GLU 39 Cb 0.78 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 29.25 3k1e h GLU 39 CO 0.06 0.70 -0.01 0.35 -1.18 0.00 0.00 179.01 178.94 3k1e h PHE 40 N 0.61 1.06 0.31 0.92 3.04 -1.03 0.33 116.94 122.18 3k1e h PHE 40 Ca 0.15 -0.19 -0.02 0.00 3.98 0.00 0.00 57.97 61.90 3k1e h PHE 40 Cb 0.29 -0.28 0.00 0.00 2.56 0.00 0.00 35.95 38.53 3k1e h PHE 40 CO 0.02 0.97 -0.15 1.03 -2.02 0.00 0.00 178.31 178.15 3k1e h SER 41 N 0.85 -0.35 0.00 0.41 0.87 -0.80 -3.39 113.55 111.15 3k1e h SER 41 Ca 0.15 -0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.62 3k1e h SER 41 Cb 0.55 0.09 0.00 0.00 -0.44 0.00 0.00 62.40 62.60 3k1e h SER 41 CO 0.03 -0.12 -0.91 0.47 -0.53 0.00 0.00 176.83 175.77 3k1e n ASP 42 N -5.20 0.89 0.00 6.23 8.00 0.57 -4.64 116.55 122.40 3k1e n ASP 42 Ca -0.10 -0.65 0.00 0.00 0.71 0.00 0.00 54.79 54.75 3k1e n ASP 42 Cb 0.23 1.16 0.00 0.00 -0.02 0.00 0.00 41.12 42.48 3k1e n ASP 42 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3k1e n GLY 43 N 1.41 5.15 3.82 0.44 0.00 0.12 -4.83 105.19 111.30 3k1e n GLY 43 Ca 0.01 -1.67 -0.35 0.00 0.00 0.00 0.00 46.02 44.01 3k1e n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3k1e s LYS 44 N 3.72 4.21 0.25 1.61 3.01 -1.22 -4.83 119.74 126.49 3k1e s LYS 44 Ca 0.00 0.84 -0.31 0.00 -1.01 0.00 0.00 55.97 55.49 3k1e s LYS 44 Cb 0.00 -2.77 -0.13 0.00 -1.01 0.00 0.00 37.83 33.91 3k1e s LYS 44 CO 0.00 0.34 1.39 0.28 0.51 0.00 0.00 175.35 177.87 3k1e n VAL 45 N 0.47 1.04 -3.88 3.17 0.31 -1.26 -4.40 118.33 113.77 3k1e n VAL 45 Ca -0.01 -0.26 -0.09 0.00 -0.01 0.00 0.00 64.34 63.97 3k1e n VAL 45 Cb 0.51 -1.47 -0.07 0.00 -0.91 0.00 0.00 33.84 31.90 3k1e n VAL 45 CO 0.00 0.00 0.00 -1.38 -1.32 0.00 0.00 176.83 174.13 3k1e s HIS 46 N -0.15 0.20 -0.22 3.52 -3.43 -1.26 -5.07 115.29 108.89 3k1e s HIS 46 Ca 0.67 -0.63 0.01 0.00 -0.80 0.00 0.00 55.06 54.32 3k1e s HIS 46 Cb -0.65 -0.07 0.04 0.00 -1.43 0.00 0.00 32.58 30.47 3k1e s HIS 46 CO 0.51 -0.56 -0.15 -2.00 -2.00 0.00 0.00 174.74 170.54 3k1e s GLU 47 N -3.88 2.67 -0.03 -0.38 2.12 -1.26 -4.99 118.70 112.94 3k1e s GLU 47 Ca 0.07 -1.06 0.02 0.00 0.36 0.00 0.00 54.97 54.36 3k1e s GLU 47 Cb 0.05 -2.75 0.01 0.00 0.26 0.00 0.00 34.13 31.70 3k1e s GLU 47 CO -0.09 -0.38 -0.07 0.34 -0.54 0.00 0.00 175.26 174.52 3k1e s ASP 48 N 1.22 1.04 0.10 -1.70 2.15 -1.26 -5.06 116.67 113.16 3k1e s ASP 48 Ca -0.01 -0.16 -0.17 0.00 0.43 0.00 0.00 52.55 52.64 3k1e s ASP 48 Cb -0.16 -0.40 -0.06 0.00 -0.30 0.00 0.00 42.92 42.00 3k1e s ASP 48 CO -0.09 0.00 1.53 -0.33 -0.17 0.00 0.00 175.17 176.12 3k1e h GLU 49 N 6.77 0.56 -0.46 4.34 4.39 -2.01 -2.68 114.58 125.50 3k1e h GLU 49 Ca -0.35 -0.19 -0.07 0.00 0.34 0.00 0.00 59.36 59.09 3k1e h GLU 49 Cb 1.17 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 29.75 3k1e h GLU 49 CO 0.48 0.71 0.00 -0.91 -1.16 0.00 0.00 179.01 178.13 3k1e h ASN 50 N 0.36 0.72 -0.82 1.42 2.35 -1.94 -2.43 115.58 115.24 3k1e h ASN 50 Ca 0.09 -0.17 0.07 0.00 -0.55 0.00 0.00 56.30 55.74 3k1e h ASN 50 Cb 0.46 -0.19 -0.06 0.00 0.05 0.00 0.00 38.32 38.58 3k1e h ASN 50 CO 0.02 0.79 0.49 0.25 -1.65 0.00 0.00 177.43 177.33 3k1e h LEU 51 N 0.71 0.76 -0.76 1.61 5.85 -1.85 -0.66 115.31 120.97 3k1e h LEU 51 Ca 0.14 0.02 0.01 0.00 0.84 0.00 0.00 57.88 58.89 3k1e h LEU 51 Cb 0.43 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.29 3k1e h LEU 51 CO 0.02 0.48 0.49 0.11 -0.34 0.00 0.00 178.44 179.20 3k1e h LYS 52 N 0.89 1.00 -0.12 1.25 1.57 -1.09 -0.51 116.57 119.56 3k1e h LYS 52 Ca 0.37 -0.07 -0.13 0.00 -1.87 0.00 0.00 60.65 58.95 3k1e h LYS 52 Cb 0.21 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 3k1e h LYS 52 CO -0.19 0.67 -0.48 0.00 -0.57 0.00 0.00 179.45 178.89 3k1e h TYR 54 N 0.24 0.27 -0.48 0.00 3.20 -0.47 0.15 116.97 119.88 3k1e h TYR 54 Ca 0.01 -0.02 0.07 0.00 3.14 0.00 0.00 58.73 61.93 3k1e h TYR 54 Cb 0.93 -0.08 -0.06 0.00 1.54 0.00 0.00 36.73 39.07 3k1e h TYR 54 CO 0.02 0.31 0.16 0.52 -1.64 0.00 0.00 178.16 177.53 3k1e h MET 55 N 0.15 0.32 -0.32 1.82 2.86 -0.95 -1.11 114.93 117.71 3k1e h MET 55 Ca 0.06 -0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.67 3k1e h MET 55 Cb 0.15 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 3k1e h MET 55 CO -0.01 0.21 0.15 -0.97 1.06 0.00 0.00 176.91 177.36 3k1e h ASN 56 N 0.33 0.41 -0.71 1.22 -1.24 -1.16 -2.97 115.58 111.46 3k1e h ASN 56 Ca 0.23 -0.12 0.13 0.00 0.71 0.00 0.00 56.30 57.24 3k1e h ASN 56 Cb 0.25 -0.11 -0.09 0.00 0.73 0.00 0.00 38.32 39.10 3k1e h ASN 56 CO -0.24 0.42 0.27 0.00 -1.29 0.00 0.00 177.43 176.59 3k1e h LEU 58 N 0.42 1.12 -0.66 0.00 3.38 -1.08 0.01 115.31 118.51 3k1e h LEU 58 Ca 0.38 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 58.23 3k1e h LEU 58 Cb 0.55 -0.29 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 3k1e h LEU 58 CO -0.38 0.92 0.40 -0.26 0.09 0.00 0.00 178.44 179.22 3k1e h PHE 59 N 1.24 0.86 0.16 1.13 0.04 -1.24 -0.92 116.94 118.21 3k1e h PHE 59 Ca 0.31 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 61.07 3k1e h PHE 59 Cb 0.07 -0.28 0.00 0.00 2.20 0.00 0.00 35.95 37.94 3k1e h PHE 59 CO 0.01 0.57 -0.08 1.25 -0.60 0.00 0.00 178.31 179.47 3k1e h HIS 60 N 0.89 -0.20 -0.32 -0.55 2.76 -0.80 -2.52 115.15 114.41 3k1e h HIS 60 Ca 0.24 -0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.38 3k1e h HIS 60 Cb -0.04 0.07 -0.02 0.00 1.55 0.00 0.00 27.41 28.97 3k1e h HIS 60 CO -0.02 0.09 0.11 0.93 -1.30 0.00 0.00 177.93 177.74 3k1e h GLU 61 N -0.49 0.45 0.00 5.26 4.39 -0.97 -1.80 114.58 121.41 3k1e h GLU 61 Ca -0.02 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.62 3k1e h GLU 61 Cb 0.38 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 3k1e h GLU 61 CO 0.04 0.39 0.00 0.00 -1.16 0.00 0.00 179.01 178.28 3k1e n ALA 62 N -2.48 2.29 -3.62 3.43 0.00 -0.36 -4.93 120.51 114.84 3k1e n ALA 62 Ca 0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 53.44 53.12 3k1e n ALA 62 Cb 0.15 -1.41 0.06 0.00 0.00 0.00 0.00 19.45 18.24 3k1e n ALA 62 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3k1e n LYS 63 N -1.27 -6.02 -0.96 0.00 4.76 -0.68 -4.91 118.16 109.09 3k1e n LYS 63 Ca 0.12 0.72 -0.05 0.00 -2.87 0.00 0.00 58.31 56.24 3k1e n LYS 63 Cb 0.19 -5.56 0.17 0.00 -1.84 0.00 0.00 35.03 28.00 3k1e n LYS 63 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 3k1e n VAL 64 N -4.39 2.49 -4.34 -0.18 0.24 -0.97 -4.95 118.33 106.22 3k1e n VAL 64 Ca -0.21 -3.16 -0.28 0.00 -2.04 0.00 0.00 64.34 58.65 3k1e n VAL 64 Cb 0.64 -0.46 -0.11 0.00 -1.47 0.00 0.00 33.84 32.44 3k1e n VAL 64 CO 0.00 0.00 0.00 0.68 -2.14 0.00 0.00 176.83 175.37 3k1e s VAL 65 N -3.53 2.76 0.44 3.34 -7.23 -1.26 -0.94 120.40 113.99 3k1e s VAL 65 Ca 0.44 -1.73 -0.08 0.00 -1.81 0.00 0.00 61.98 58.81 3k1e s VAL 65 Cb 0.40 -2.31 0.11 0.00 0.56 0.00 0.00 36.38 35.13 3k1e s VAL 65 CO -0.02 -0.03 0.51 -0.90 -0.31 0.00 0.00 175.10 174.35 3k1e n ASP 66 N 0.40 -0.52 0.00 4.85 5.68 0.11 -4.75 116.55 122.32 3k1e n ASP 66 Ca -0.13 -1.04 0.09 0.00 -0.50 0.00 0.00 54.79 53.21 3k1e n ASP 66 Cb 0.55 -0.42 0.53 0.00 -1.14 0.00 0.00 41.12 40.64 3k1e n ASP 66 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 3k1e n ASP 67 N -3.51 0.00 -0.40 -1.12 5.68 -1.26 -1.94 116.55 113.99 3k1e n ASP 67 Ca 0.07 -1.24 0.04 0.00 -0.50 0.00 0.00 54.79 53.16 3k1e n ASP 67 Cb 0.24 0.00 0.08 0.00 -1.14 0.00 0.00 41.12 40.30 3k1e n ASP 67 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 3k1e n THR 68 N -0.81 0.57 -0.63 2.12 -2.24 -1.26 -5.00 114.28 107.02 3k1e n THR 68 Ca 0.13 -0.79 0.00 0.00 -2.27 0.00 0.00 64.05 61.13 3k1e n THR 68 Cb 0.06 0.79 0.00 0.00 -2.10 0.00 0.00 70.33 69.08 3k1e n THR 68 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3k1e n GLY 69 N 0.33 0.76 3.86 3.38 0.00 -0.82 -5.05 105.19 107.67 3k1e n GLY 69 Ca 0.07 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.76 3k1e n GLY 69 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3k1e s HIS 70 N -2.77 3.42 0.11 1.61 3.76 -1.26 -4.76 115.29 115.40 3k1e s HIS 70 Ca 0.00 1.01 -0.32 0.00 -0.15 0.00 0.00 55.06 55.59 3k1e s HIS 70 Cb 0.00 -2.36 -0.12 0.00 1.11 0.00 0.00 32.58 31.21 3k1e s HIS 70 CO 0.00 0.22 1.76 0.28 -0.85 0.00 0.00 174.74 176.16 3k1e n VAL 71 N -0.14 0.26 -3.41 -0.90 0.31 -1.26 0.07 118.33 113.26 3k1e n VAL 71 Ca 0.01 -0.05 -0.44 0.00 -0.01 0.00 0.00 64.34 63.85 3k1e n VAL 71 Cb 0.53 -1.92 -0.08 0.00 -0.91 0.00 0.00 33.84 31.45 3k1e n VAL 71 CO 0.00 0.00 0.00 -2.28 -1.32 0.00 0.00 176.83 173.23 3k1e s HIS 72 N 2.26 3.25 0.36 3.52 2.46 -0.12 -4.74 115.29 122.29 3k1e s HIS 72 Ca 0.82 -0.86 0.20 0.00 0.47 0.00 0.00 55.06 55.69 3k1e s HIS 72 Cb -0.57 -3.02 1.07 0.00 -0.13 0.00 0.00 32.58 29.94 3k1e s HIS 72 CO 0.39 -0.75 1.94 -0.07 -2.47 0.00 0.00 174.74 173.78 3k1e h LEU 73 N 8.71 0.00 -0.08 8.88 3.38 -1.92 -0.22 115.31 134.06 3k1e h LEU 73 Ca -0.28 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.64 3k1e h LEU 73 Cb 1.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.86 3k1e h LEU 73 CO 0.84 0.23 -0.15 -0.33 0.09 0.00 0.00 178.44 179.12 3k1e h GLU 74 N 0.00 0.24 -0.96 1.13 5.08 -1.94 -1.12 114.58 117.00 3k1e h GLU 74 Ca -0.00 -0.15 0.08 0.00 -1.00 0.00 0.00 59.36 58.29 3k1e h GLU 74 Cb 0.51 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.70 3k1e h GLU 74 CO 0.03 0.73 0.60 0.87 -1.00 0.00 0.00 179.01 180.25 3k1e h LYS 75 N -0.23 1.02 -0.11 2.33 1.57 -1.74 -0.45 116.57 118.95 3k1e h LYS 75 Ca 0.00 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 3k1e h LYS 75 Cb 0.72 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.80 3k1e h LYS 75 CO 0.03 0.67 0.03 1.25 -0.57 0.00 0.00 179.45 180.87 3k1e h LEU 76 N 1.05 0.17 -0.39 2.94 5.85 -0.98 -1.35 115.31 122.60 3k1e h LEU 76 Ca 0.44 -0.21 0.02 0.00 0.84 0.00 0.00 57.88 58.96 3k1e h LEU 76 Cb 0.28 -0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 3k1e h LEU 76 CO -0.21 0.34 0.22 -0.74 -0.34 0.00 0.00 178.44 177.72 3k1e h HIS 77 N -0.01 0.42 -0.29 1.25 2.76 -0.91 -1.98 115.15 116.40 3k1e h HIS 77 Ca 0.04 0.01 0.04 0.00 -2.20 0.00 0.00 60.37 58.26 3k1e h HIS 77 Cb 0.23 -0.13 -0.01 0.00 1.55 0.00 0.00 27.41 29.05 3k1e h HIS 77 CO 0.00 0.24 0.20 0.22 -1.30 0.00 0.00 177.93 177.29 3k1e h ASP 78 N 0.46 0.18 1.23 3.26 3.58 -0.98 -2.60 116.42 121.56 3k1e h ASP 78 Ca 0.16 -0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.47 3k1e h ASP 78 Cb 0.01 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.00 3k1e h ASP 78 CO -0.08 0.12 -0.63 0.00 -2.88 0.00 0.00 179.24 175.78 3k1e h ALA 79 N 1.84 0.63 -2.47 -0.78 0.00 -0.54 -3.47 119.26 114.48 3k1e h ALA 79 Ca 0.12 -0.57 -0.51 0.00 0.00 0.00 0.00 54.91 53.95 3k1e h ALA 79 Cb 0.23 -0.10 0.11 0.00 0.00 0.00 0.00 17.79 18.03 3k1e h ALA 79 CO -0.02 0.79 0.37 -0.51 0.00 0.00 0.00 179.25 179.88 3k1e s LEU 80 N -6.65 3.34 0.39 0.00 1.43 -0.82 -4.97 118.68 111.39 3k1e s LEU 80 Ca 0.02 2.03 -0.25 0.00 -1.03 0.00 0.00 54.13 54.90 3k1e s LEU 80 Cb 0.09 -4.55 -0.11 0.00 0.03 0.00 0.00 46.19 41.64 3k1e s LEU 80 CO 0.76 -1.77 1.08 -2.65 0.23 0.00 0.00 176.35 174.00 3k1e n PRO 81 N -2.58 1.53 -0.27 1.29 -0.02 -1.26 -4.90 135.00 128.80 3k1e n PRO 81 Ca 0.11 0.54 0.10 0.00 -2.02 0.00 0.00 63.50 62.23 3k1e n PRO 81 Cb 0.52 -2.10 0.36 0.00 -0.02 0.00 0.00 33.50 32.25 3k1e n PRO 81 CO 0.00 0.00 0.00 0.22 1.98 0.00 0.00 175.50 177.70 3k1e h ASP 82 N 1.80 0.69 0.55 2.55 3.58 -1.96 -0.17 116.42 123.46 3k1e h ASP 82 Ca -0.44 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.04 3k1e h ASP 82 Cb 1.32 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 42.27 3k1e h ASP 82 CO 0.58 0.37 0.00 0.77 -2.88 0.00 0.00 179.24 178.08 3k1e h SER 83 N 0.74 0.00 -0.32 2.28 4.64 -2.02 -2.23 113.55 116.64 3k1e h SER 83 Ca 0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.75 3k1e h SER 83 Cb 0.61 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.70 3k1e h SER 83 CO -0.19 0.00 0.00 0.23 -0.87 0.00 0.00 176.83 176.00 3k1e n MET 84 N -2.72 2.43 -0.15 4.77 0.00 -0.08 -4.69 117.12 116.68 3k1e n MET 84 Ca -0.00 -2.15 -0.10 0.00 0.00 0.00 0.00 57.70 55.45 3k1e n MET 84 Cb 0.19 -1.50 -0.04 0.00 0.00 0.00 0.00 33.22 31.86 3k1e n MET 84 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 3k1e h HIS 85 N 4.35 -1.26 0.11 2.03 -0.00 -1.40 0.54 115.15 119.52 3k1e h HIS 85 Ca 0.00 0.07 -0.29 0.00 -0.00 0.00 0.00 60.37 60.16 3k1e h HIS 85 Cb 0.95 0.61 -0.01 0.00 -0.00 0.00 0.00 27.41 28.97 3k1e h HIS 85 CO 0.20 -0.44 -1.39 -0.44 -0.00 0.00 0.00 177.93 175.87 3k1e h ASP 86 N -0.30 0.37 -0.32 2.45 5.19 -1.84 -2.80 116.42 119.17 3k1e h ASP 86 Ca 0.15 -0.45 0.06 0.00 -0.62 0.00 0.00 57.03 56.16 3k1e h ASP 86 Cb 0.58 -0.12 -0.05 0.00 0.18 0.00 0.00 39.33 39.92 3k1e h ASP 86 CO -0.60 1.37 -0.00 0.40 -3.12 0.00 0.00 179.24 177.28 3k1e h ILE 87 N 0.06 0.76 -0.65 0.35 2.04 -1.79 -2.23 117.51 116.05 3k1e h ILE 87 Ca -0.19 -0.03 -0.08 0.00 1.00 0.00 0.00 64.86 65.56 3k1e h ILE 87 Cb 1.98 0.67 -0.03 0.00 -0.74 0.00 0.00 36.82 38.71 3k1e h ILE 87 CO 0.17 0.02 0.08 0.00 0.00 0.00 0.00 178.15 178.42 3k1e h ALA 88 N 1.28 0.87 -0.32 1.87 0.00 -0.93 -1.29 119.26 120.74 3k1e h ALA 88 Ca 0.15 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.80 3k1e h ALA 88 Cb 0.21 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 3k1e h ALA 88 CO -0.26 0.65 0.18 -0.07 0.00 0.00 0.00 179.25 179.75 3k1e h LEU 89 N 1.01 0.29 -0.79 0.00 3.38 -1.21 0.07 115.31 118.06 3k1e h LEU 89 Ca 0.19 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 58.04 3k1e h LEU 89 Cb 0.47 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.15 3k1e h LEU 89 CO 0.02 0.21 -0.47 0.45 0.09 0.00 0.00 178.44 178.73 3k1e h HIS 90 N 0.37 0.37 -0.09 1.13 3.86 -1.29 -2.34 115.15 117.16 3k1e h HIS 90 Ca 0.13 -0.12 -0.14 0.00 -1.16 0.00 0.00 60.37 59.08 3k1e h HIS 90 Cb 0.01 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 28.39 3k1e h HIS 90 CO -0.08 0.73 -0.55 1.98 0.86 0.00 0.00 177.93 180.87 3k1e h MET 91 N 0.25 0.28 0.00 2.45 1.85 -0.96 -3.26 114.93 115.54 3k1e h MET 91 Ca 0.01 -0.17 0.00 0.00 -0.61 0.00 0.00 59.70 58.93 3k1e h MET 91 Cb 0.93 0.02 0.00 0.00 0.43 0.00 0.00 31.60 32.98 3k1e h MET 91 CO 0.08 0.76 -0.55 0.41 -0.40 0.00 0.00 176.91 177.20 3k1e n GLY 92 N 0.16 -1.23 0.25 1.39 0.00 -0.01 -4.53 105.19 101.22 3k1e n GLY 92 Ca -0.02 -0.37 0.12 0.00 0.00 0.00 0.00 46.02 45.75 3k1e n GLY 92 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3k1e h LYS 93 N 0.00 0.00 -0.49 1.61 2.10 -1.47 -2.06 116.57 116.27 3k1e h LYS 93 Ca 0.00 0.00 -0.29 0.00 -2.00 0.00 0.00 60.65 58.36 3k1e h LYS 93 Cb 0.50 0.00 -0.18 0.00 -0.90 0.00 0.00 32.23 31.65 3k1e h LYS 93 CO 0.00 0.16 -0.09 0.54 -2.00 0.00 0.00 179.45 178.06 3k1e n ARG 94 N -3.42 2.17 -2.82 0.07 5.12 -1.26 -4.63 116.66 111.89 3k1e n ARG 94 Ca -0.01 -3.34 -0.01 0.00 -1.93 0.00 0.00 57.85 52.56 3k1e n ARG 94 Cb 0.34 -1.94 0.05 0.00 -1.16 0.00 0.00 32.46 29.75 3k1e n ARG 94 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 3k1e h LEU 96 N 2.63 0.00 -6.98 0.00 3.38 -1.82 -3.42 115.31 109.10 3k1e h LEU 96 Ca -0.13 0.00 -0.62 0.00 0.09 0.00 0.00 57.88 57.22 3k1e h LEU 96 Cb 1.27 0.00 -0.41 0.00 0.09 0.00 0.00 40.66 41.61 3k1e h LEU 96 CO 0.21 0.62 -0.69 -0.31 0.09 0.00 0.00 178.44 178.36 3k1e s TYR 97 N -2.90 2.69 0.60 1.13 2.02 -1.26 -5.06 117.35 114.57 3k1e s TYR 97 Ca 0.01 -2.92 -0.19 0.00 -0.37 0.00 0.00 57.07 53.60 3k1e s TYR 97 Cb 0.08 -2.21 -0.03 0.00 -0.40 0.00 0.00 41.96 39.40 3k1e s TYR 97 CO 0.78 -0.68 1.25 -2.14 -1.57 0.00 0.00 175.55 173.19 3k1e s PRO 98 N -0.58 2.91 0.03 -1.71 0.02 -1.26 -5.03 135.00 129.37 3k1e s PRO 98 Ca 0.23 1.95 0.06 0.00 0.02 0.00 0.00 61.00 63.27 3k1e s PRO 98 Cb -0.11 -1.97 -0.02 0.00 0.02 0.00 0.00 34.50 32.42 3k1e s PRO 98 CO -0.11 -1.29 -0.19 -1.21 -0.33 0.00 0.00 177.00 173.88 3k1e s GLU 99 N -3.25 1.32 0.00 5.54 0.41 -1.26 -5.05 118.70 116.40 3k1e s GLU 99 Ca 0.78 -0.84 0.00 0.00 -0.41 0.00 0.00 54.97 54.50 3k1e s GLU 99 Cb -0.34 -1.37 0.00 0.00 -1.78 0.00 0.00 34.13 30.64 3k1e s GLU 99 CO 0.37 0.36 0.00 0.41 -0.49 0.00 0.00 175.26 175.91 3k1e n GLY 100 N 2.03 3.02 0.10 -1.39 0.00 -1.26 -4.32 105.19 103.38 3k1e n GLY 100 Ca -0.17 -0.70 0.13 0.00 0.00 0.00 0.00 46.02 45.28 3k1e n GLY 100 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3k1e n GLU 101 N -0.87 0.25 -3.94 1.61 4.07 -1.26 -4.80 120.64 115.69 3k1e n GLU 101 Ca 0.00 0.20 -0.12 0.00 -0.06 0.00 0.00 57.16 57.18 3k1e n GLU 101 Cb 0.00 -1.78 -0.01 0.00 -0.06 0.00 0.00 31.44 29.59 3k1e n GLU 101 CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 3k1e s ASN 102 N -4.41 0.45 0.26 4.31 2.20 -1.26 -5.05 114.94 111.43 3k1e s ASN 102 Ca 0.11 -1.30 0.04 0.00 -0.94 0.00 0.00 52.86 50.77 3k1e s ASN 102 Cb 0.13 0.76 0.32 0.00 -2.00 0.00 0.00 41.25 40.46 3k1e s ASN 102 CO 0.60 -1.50 1.62 -0.07 -2.94 0.00 0.00 177.10 174.81 3k1e h LEU 103 N 2.05 0.30 -0.56 3.54 3.38 -1.97 -1.13 115.31 120.92 3k1e h LEU 103 Ca -0.30 -0.15 0.02 0.00 0.09 0.00 0.00 57.88 57.54 3k1e h LEU 103 Cb 1.25 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.87 3k1e h LEU 103 CO 0.39 0.76 0.35 0.00 0.09 0.00 0.00 178.44 180.03 3k1e h GLU 105 N 0.69 0.98 -0.63 0.00 4.39 -1.75 -1.43 114.58 116.84 3k1e h GLU 105 Ca 0.22 -0.38 -0.07 0.00 0.34 0.00 0.00 59.36 59.47 3k1e h GLU 105 Cb -0.00 -0.06 -0.03 0.00 -0.10 0.00 0.00 28.75 28.56 3k1e h GLU 105 CO -0.08 1.05 0.10 0.87 -1.16 0.00 0.00 179.01 179.79 3k1e h LYS 106 N 0.85 1.02 -0.58 2.33 1.57 -1.06 -0.48 116.57 120.23 3k1e h LYS 106 Ca 0.13 -0.26 -0.06 0.00 -1.87 0.00 0.00 60.65 58.58 3k1e h LYS 106 Cb 0.68 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.85 3k1e h LYS 106 CO 0.05 0.94 0.11 0.00 -0.57 0.00 0.00 179.45 179.98 3k1e h ALA 107 N 1.14 0.76 -0.58 3.86 0.00 -0.72 -1.84 119.26 121.89 3k1e h ALA 107 Ca 0.19 -0.24 -0.10 0.00 0.00 0.00 0.00 54.91 54.76 3k1e h ALA 107 Cb 0.42 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3k1e h ALA 107 CO 0.01 0.50 -0.04 0.35 0.00 0.00 0.00 179.25 180.07 3k1e h PHE 108 N 0.84 1.15 -0.56 0.00 3.57 -1.12 -2.00 116.94 118.82 3k1e h PHE 108 Ca 0.18 -0.21 0.08 0.00 3.53 0.00 0.00 57.97 61.54 3k1e h PHE 108 Cb 0.39 -0.29 -0.06 0.00 2.79 0.00 0.00 35.95 38.78 3k1e h PHE 108 CO 0.03 1.04 0.23 2.35 -2.23 0.00 0.00 178.31 179.72 3k1e h TRP 109 N 0.94 0.40 -0.07 0.41 7.01 -0.69 0.61 115.95 124.56 3k1e h TRP 109 Ca 0.16 0.03 -0.01 0.00 2.11 0.00 0.00 58.89 61.18 3k1e h TRP 109 Cb 0.60 -0.10 -0.00 0.00 -2.10 0.00 0.00 29.16 27.56 3k1e h TRP 109 CO 0.04 0.14 0.02 -0.07 -2.79 0.00 0.00 178.44 175.78 3k1e h LEU 110 N 0.43 0.11 -0.73 0.65 3.38 -1.07 -0.59 115.31 117.48 3k1e h LEU 110 Ca 0.27 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 3k1e h LEU 110 Cb 0.29 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 3k1e h LEU 110 CO -0.25 0.31 0.33 0.45 0.09 0.00 0.00 178.44 179.36 3k1e h HIS 111 N -0.09 1.08 -0.30 1.13 3.86 -1.07 -0.61 115.15 119.15 3k1e h HIS 111 Ca 0.02 -0.07 -0.01 0.00 -1.16 0.00 0.00 60.37 59.15 3k1e h HIS 111 Cb 0.24 -0.33 -0.01 0.00 1.06 0.00 0.00 27.41 28.37 3k1e h HIS 111 CO 0.00 0.81 0.13 -0.22 0.86 0.00 0.00 177.93 179.52 3k1e h LYS 112 N 1.03 0.43 -0.51 2.45 3.64 -0.81 -0.43 116.57 122.37 3k1e h LYS 112 Ca 0.25 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.56 3k1e h LYS 112 Cb 0.16 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.88 3k1e h LYS 112 CO -0.03 0.42 0.31 0.00 -2.27 0.00 0.00 179.45 177.89 3k1e h TRP 114 N 0.68 0.26 -0.63 0.00 6.55 -1.00 0.27 115.95 122.09 3k1e h TRP 114 Ca 0.18 0.01 -0.03 0.00 0.95 0.00 0.00 58.89 60.00 3k1e h TRP 114 Cb -0.02 -0.08 -0.03 0.00 -0.86 0.00 0.00 29.16 28.17 3k1e h TRP 114 CO -0.03 0.15 0.25 -0.22 -1.05 0.00 0.00 178.44 177.55 3k1e h LYS 115 N 0.29 0.93 -0.46 0.49 3.64 -0.88 -0.96 116.57 119.62 3k1e h LYS 115 Ca 0.10 -0.17 -0.08 0.00 -1.27 0.00 0.00 60.65 59.24 3k1e h LYS 115 Cb 0.01 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 31.66 3k1e h LYS 115 CO -0.06 0.78 -0.05 0.93 -2.27 0.00 0.00 179.45 178.79 3k1e h GLU 116 N 0.87 0.79 -0.32 1.90 5.08 -0.95 -2.39 114.58 119.56 3k1e h GLU 116 Ca 0.21 -0.23 -0.08 0.00 -1.00 0.00 0.00 59.36 58.26 3k1e h GLU 116 Cb 0.20 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 3k1e h GLU 116 CO -0.02 0.82 -0.10 0.77 -1.00 0.00 0.00 179.01 179.49 3k1e h SER 117 N 0.73 0.64 -2.00 1.42 0.02 -0.30 -3.40 113.55 110.67 3k1e h SER 117 Ca 0.13 -0.37 -0.44 0.00 -0.84 0.00 0.00 61.79 60.27 3k1e h SER 117 Cb 0.51 -0.18 -0.32 0.00 0.14 0.00 0.00 62.40 62.55 3k1e h SER 117 CO 0.03 0.87 -0.79 -0.62 -1.14 0.00 0.00 176.83 175.18 3k1e s ASP 118 N -6.26 0.92 0.53 3.07 -1.08 -0.42 -4.98 116.67 108.45 3k1e s ASP 118 Ca -0.13 -2.31 0.30 0.00 -0.52 0.00 0.00 52.55 49.89 3k1e s ASP 118 Cb 0.09 0.31 1.45 0.00 -1.46 0.00 0.00 42.92 43.31 3k1e s ASP 118 CO 0.79 -0.18 2.05 -0.65 0.52 0.00 0.00 175.17 177.70 3k1e h PRO 119 N 6.04 0.00 0.07 4.34 0.11 -1.65 -0.32 132.00 140.59 3k1e h PRO 119 Ca 0.15 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.25 3k1e h PRO 119 Cb 1.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.11 3k1e h PRO 119 CO 0.24 0.10 -0.03 -0.22 -0.21 0.00 0.00 178.00 177.88 3k1e h LYS 120 N 0.00 -0.09 0.00 1.05 3.64 -1.74 -3.32 116.57 116.11 3k1e h LYS 120 Ca -0.00 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.39 3k1e h LYS 120 Cb 0.40 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 3k1e h LYS 120 CO 0.01 0.14 -1.10 0.72 -2.27 0.00 0.00 179.45 176.96 3k1e n HIS 121 N -5.03 0.28 -1.89 1.91 8.25 -1.16 0.71 115.22 118.29 3k1e n HIS 121 Ca -0.08 0.08 -0.41 0.00 -0.26 0.00 0.00 57.72 57.05 3k1e n HIS 121 Cb 0.16 -0.46 -0.01 0.00 1.12 0.00 0.00 29.99 30.80 3k1e n HIS 121 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 3k1e s TYR 122 N -3.22 2.82 0.10 4.41 5.04 -0.14 -4.97 117.35 121.38 3k1e s TYR 122 Ca 0.03 1.02 -0.11 0.00 -2.44 0.00 0.00 57.07 55.57 3k1e s TYR 122 Cb 0.14 -3.94 0.01 0.00 0.35 0.00 0.00 41.96 38.52 3k1e s TYR 122 CO 0.81 -2.98 0.25 -0.59 -1.34 0.00 0.00 175.55 171.71 3k1e s PHE 123 N -0.43 0.04 -0.14 4.97 -0.71 -1.26 -4.85 117.98 115.61 3k1e s PHE 123 Ca 0.58 -0.42 0.03 0.00 -1.04 0.00 0.00 56.93 56.07 3k1e s PHE 123 Cb -0.45 0.04 0.01 0.00 -1.21 0.00 0.00 43.02 41.41 3k1e s PHE 123 CO 0.51 -0.59 -0.22 -1.17 -1.34 0.00 0.00 175.22 172.41 3k1e s LEU 124 N -2.81 2.10 0.00 -1.99 2.96 -1.26 -4.98 118.68 112.70 3k1e s LEU 124 Ca 0.04 -0.60 0.00 0.00 -0.22 0.00 0.00 54.13 53.35 3k1e s LEU 124 Cb 0.04 -1.44 0.00 0.00 0.50 0.00 0.00 46.19 45.29 3k1e s LEU 124 CO -0.11 0.09 0.41 -0.38 -1.32 0.00 0.00 176.35 175.04