#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ion s ARG 3 N 0.00 4.18 -0.40 -0.78 0.52 -0.20 -4.93 118.95 117.33 1ion s ARG 3 Ca 0.00 0.64 -0.11 0.00 -0.52 0.00 0.00 55.73 55.75 1ion s ARG 3 Cb 0.00 -3.61 0.05 0.00 0.52 0.00 0.00 34.95 31.91 1ion s ARG 3 CO 0.00 -0.33 0.24 0.42 0.02 0.00 0.00 175.30 175.65 1ion s ILE 4 N 2.22 4.47 -0.23 1.52 1.01 -1.26 -0.99 121.20 127.94 1ion s ILE 4 Ca 0.29 -1.09 -0.03 0.00 0.00 0.00 0.00 60.65 59.81 1ion s ILE 4 Cb -0.16 -3.60 0.01 0.00 0.01 0.00 0.00 42.46 38.71 1ion s ILE 4 CO 0.09 -0.37 -0.05 -0.63 0.00 0.00 0.00 174.94 173.99 1ion s ILE 5 N 1.51 3.19 0.01 2.92 1.01 0.13 -1.01 121.20 128.95 1ion s ILE 5 Ca 0.02 -0.70 -0.29 0.00 0.00 0.00 0.00 60.65 59.69 1ion s ILE 5 Cb -0.21 -2.51 -0.04 0.00 0.01 0.00 0.00 42.46 39.71 1ion s ILE 5 CO 0.05 0.33 0.92 -0.44 0.00 0.00 0.00 174.94 175.80 1ion s SER 6 N 1.42 7.32 -0.42 3.58 0.01 -0.18 -0.82 113.70 124.61 1ion s SER 6 Ca 0.04 1.60 -0.14 0.00 1.31 0.00 0.00 55.95 58.75 1ion s SER 6 Cb -0.15 -2.54 0.03 0.00 0.21 0.00 0.00 66.02 63.57 1ion s SER 6 CO -0.04 -0.19 0.30 -0.63 0.41 0.00 0.00 173.24 173.10 1ion s ILE 7 N 0.75 5.12 0.37 1.44 -1.09 0.56 -1.24 121.20 127.11 1ion s ILE 7 Ca 0.48 -0.79 0.04 0.00 -2.23 0.00 0.00 60.65 58.15 1ion s ILE 7 Cb -0.21 -3.90 -0.05 0.00 -1.58 0.00 0.00 42.46 36.73 1ion s ILE 7 CO 0.26 -0.35 0.08 0.68 -1.23 0.00 0.00 174.94 174.38 1ion s VAL 8 N 1.65 0.98 0.19 2.92 -7.23 -0.58 -2.56 120.40 115.77 1ion s VAL 8 Ca 0.04 -2.00 -0.23 0.00 -1.81 0.00 0.00 61.98 57.98 1ion s VAL 8 Cb -0.20 -2.58 0.06 0.00 0.56 0.00 0.00 36.38 34.22 1ion s VAL 8 CO 0.09 0.00 0.96 -0.94 -0.31 0.00 0.00 175.10 174.89 1ion s SER 9 N -3.57 -0.12 0.04 4.85 1.04 -1.26 0.25 113.70 114.94 1ion s SER 9 Ca 0.29 -0.54 0.17 0.00 0.48 0.00 0.00 55.95 56.35 1ion s SER 9 Cb 0.06 0.53 -0.15 0.00 0.10 0.00 0.00 66.02 66.56 1ion s SER 9 CO 0.14 -1.01 0.77 0.61 0.98 0.00 0.00 173.24 174.74 1ion n GLY 10 N -0.53 -1.18 3.41 7.32 0.00 -1.26 -3.63 105.19 109.32 1ion n GLY 10 Ca -0.05 -0.14 -0.20 0.00 0.00 0.00 0.00 46.02 45.62 1ion n GLY 10 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ion s LYS 11 N -2.91 1.51 0.50 1.61 1.02 -1.26 -4.02 119.74 116.18 1ion s LYS 11 Ca -0.03 -1.77 -0.06 0.00 0.02 0.00 0.00 55.97 54.13 1ion s LYS 11 Cb 0.09 -1.03 -0.04 0.00 -0.52 0.00 0.00 37.83 36.33 1ion s LYS 11 CO 0.82 0.00 0.82 0.20 -0.92 0.00 0.00 175.35 176.27 1ion s GLY 12 N -3.42 1.52 -0.20 -3.33 0.00 -1.26 -4.11 107.32 96.53 1ion s GLY 12 Ca 0.29 -0.45 0.00 0.00 0.00 0.00 0.00 44.72 44.57 1ion s GLY 12 CO 0.11 -0.26 0.00 0.61 0.00 0.00 0.00 173.10 173.56 1ion n GLY 13 N -2.34 0.46 0.04 0.20 0.00 -1.26 -4.90 105.19 97.39 1ion n GLY 13 Ca 0.01 -0.15 0.12 0.00 0.00 0.00 0.00 46.02 46.01 1ion n GLY 13 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1ion n THR 14 N -2.64 0.23 0.00 2.61 -2.24 -1.26 -4.95 114.28 106.04 1ion n THR 14 Ca -0.02 -0.16 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 1ion n THR 14 Cb 0.22 -0.11 0.00 0.00 -2.10 0.00 0.00 70.33 68.34 1ion n THR 14 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ion n GLY 15 N 1.40 1.70 0.16 3.38 0.00 -1.26 -4.69 105.19 105.88 1ion n GLY 15 Ca 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.99 1ion n GLY 15 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ion h LYS 16 N 0.16 0.35 -0.40 1.61 1.57 -1.92 0.19 116.57 118.13 1ion h LYS 16 Ca 0.00 -0.02 -0.13 0.00 -1.87 0.00 0.00 60.65 58.63 1ion h LYS 16 Cb 0.00 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.22 1ion h LYS 16 CO 0.00 0.23 -0.27 1.15 -0.57 0.00 0.00 179.45 180.00 1ion h THR 17 N 0.37 1.27 -0.33 -0.16 2.02 -1.93 -0.63 112.91 113.51 1ion h THR 17 Ca 0.15 -1.42 -0.03 0.00 0.77 0.00 0.00 66.41 65.89 1ion h THR 17 Cb 0.06 1.25 -0.01 0.00 -1.74 0.00 0.00 68.15 67.70 1ion h THR 17 CO -0.10 0.48 0.11 0.74 0.37 0.00 0.00 175.52 177.11 1ion h THR 18 N 0.73 1.21 -0.22 3.16 2.02 -1.87 -0.10 112.91 117.83 1ion h THR 18 Ca 0.09 -0.66 -0.01 0.00 0.77 0.00 0.00 66.41 66.60 1ion h THR 18 Cb 0.81 1.01 -0.01 0.00 -1.74 0.00 0.00 68.15 68.23 1ion h THR 18 CO 0.07 0.23 0.11 0.58 0.37 0.00 0.00 175.52 176.88 1ion h VAL 19 N 0.38 1.13 -0.19 3.16 2.07 -0.55 -0.36 116.25 121.89 1ion h VAL 19 Ca 0.11 -0.37 0.03 0.00 0.82 0.00 0.00 66.70 67.29 1ion h VAL 19 Cb 0.25 0.97 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 1ion h VAL 19 CO -0.00 0.13 0.03 0.74 0.02 0.00 0.00 177.57 178.48 1ion h THR 20 N 0.23 0.90 0.44 2.57 2.02 -0.92 0.19 112.91 118.34 1ion h THR 20 Ca 0.08 -0.03 -0.02 0.00 0.77 0.00 0.00 66.41 67.20 1ion h THR 20 Cb 0.10 0.80 -0.00 0.00 -1.74 0.00 0.00 68.15 67.31 1ion h THR 20 CO -0.01 0.02 -0.25 0.00 0.37 0.00 0.00 175.52 175.65 1ion h ALA 21 N 1.14 -0.64 -0.43 6.16 0.00 -0.83 -1.36 119.26 123.29 1ion h ALA 21 Ca 0.09 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 1ion h ALA 21 Cb 0.09 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1ion h ALA 21 CO -0.12 -0.87 0.01 -0.91 0.00 0.00 0.00 179.25 177.36 1ion h ASN 22 N -0.65 0.74 -0.81 0.00 2.35 -0.98 -2.42 115.58 113.82 1ion h ASN 22 Ca -0.05 -0.30 -0.03 0.00 -0.55 0.00 0.00 56.30 55.37 1ion h ASN 22 Cb 0.52 -0.20 -0.04 0.00 0.05 0.00 0.00 38.32 38.65 1ion h ASN 22 CO 0.07 0.86 0.41 0.25 -1.65 0.00 0.00 177.43 177.37 1ion h LEU 23 N 0.60 1.05 -0.18 1.61 5.85 -0.99 -0.59 115.31 122.65 1ion h LEU 23 Ca 0.12 -0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.72 1ion h LEU 23 Cb 0.48 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 1ion h LEU 23 CO 0.02 0.87 0.11 0.28 -0.34 0.00 0.00 178.44 179.38 1ion h SER 24 N 1.14 0.22 -0.28 1.25 0.02 -1.11 -1.47 113.55 113.31 1ion h SER 24 Ca 0.28 -0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1ion h SER 24 Cb 0.09 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.57 1ion h SER 24 CO -0.04 0.20 0.11 0.58 -1.14 0.00 0.00 176.83 176.54 1ion h VAL 25 N 0.21 1.18 -0.00 2.27 2.07 -1.20 -0.82 116.25 119.96 1ion h VAL 25 Ca 0.07 -0.57 0.01 0.00 0.82 0.00 0.00 66.70 67.03 1ion h VAL 25 Cb 0.02 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 1ion h VAL 25 CO -0.01 0.19 -0.06 0.00 0.02 0.00 0.00 177.57 177.71 1ion h ALA 26 N 0.95 -0.06 -0.88 1.67 0.00 -1.01 -0.64 119.26 119.29 1ion h ALA 26 Ca 0.09 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.03 1ion h ALA 26 Cb 0.20 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.05 1ion h ALA 26 CO -0.01 -0.56 0.58 -0.07 0.00 0.00 0.00 179.25 179.20 1ion h LEU 27 N -0.11 0.99 -0.97 0.00 4.07 -1.22 -1.64 115.31 116.42 1ion h LEU 27 Ca 0.03 -0.02 -0.04 0.00 0.08 0.00 0.00 57.88 57.93 1ion h LEU 27 Cb 0.14 -0.24 -0.03 0.00 1.08 0.00 0.00 40.66 41.61 1ion h LEU 27 CO -0.07 0.70 0.29 1.23 -1.08 0.00 0.00 178.44 179.51 1ion h GLY 28 N 1.16 1.10 -4.14 0.83 0.00 -0.47 -1.89 103.07 99.66 1ion h GLY 28 Ca 0.33 -0.57 -0.04 0.00 0.00 0.00 0.00 47.33 47.05 1ion h GLY 28 CO -0.08 0.54 0.07 1.18 0.00 0.00 0.00 176.54 178.25 1ion n GLU 29 N -4.30 0.65 -0.06 4.80 1.02 -0.31 -3.83 120.64 118.61 1ion n GLU 29 Ca 0.06 -0.23 0.01 0.00 -0.02 0.00 0.00 57.16 56.98 1ion n GLU 29 Cb 0.17 -1.52 0.02 0.00 -0.02 0.00 0.00 31.44 30.08 1ion n GLU 29 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1ion n GLY 31 N 2.35 0.91 3.85 0.62 0.00 -1.14 -5.09 105.19 106.69 1ion n GLY 31 Ca 0.10 -0.14 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 1ion n GLY 31 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ion s ARG 32 N -0.78 3.80 -0.28 1.61 1.81 -0.72 -4.87 118.95 119.51 1ion s ARG 32 Ca 0.04 0.26 -0.26 0.00 -1.72 0.00 0.00 55.73 54.04 1ion s ARG 32 Cb 0.03 -3.14 0.01 0.00 -0.45 0.00 0.00 34.95 31.40 1ion s ARG 32 CO 0.00 0.66 0.92 0.21 -0.68 0.00 0.00 175.30 176.41 1ion s LYS 33 N -1.38 4.10 -0.03 3.54 2.20 -1.26 -4.10 119.74 122.81 1ion s LYS 33 Ca 0.26 0.94 0.07 0.00 -0.36 0.00 0.00 55.97 56.88 1ion s LYS 33 Cb -0.15 -3.69 -0.01 0.00 -1.51 0.00 0.00 37.83 32.46 1ion s LYS 33 CO 0.14 -0.69 -0.24 0.08 -0.36 0.00 0.00 175.35 174.29 1ion s VAL 34 N 3.15 1.91 -0.22 4.02 1.01 0.39 -0.70 120.40 129.96 1ion s VAL 34 Ca 0.38 -1.01 -0.01 0.00 0.00 0.00 0.00 61.98 61.34 1ion s VAL 34 Cb -0.14 -1.60 0.02 0.00 0.00 0.00 0.00 36.38 34.66 1ion s VAL 34 CO 0.11 0.54 -0.10 -0.22 0.00 0.00 0.00 175.10 175.42 1ion s LEU 35 N -0.37 2.78 -0.22 3.92 2.96 -0.19 0.18 118.68 127.73 1ion s LEU 35 Ca 0.03 -0.68 -0.14 0.00 -0.22 0.00 0.00 54.13 53.12 1ion s LEU 35 Cb -0.11 -1.62 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 1ion s LEU 35 CO 0.01 -0.06 0.33 0.00 -1.32 0.00 0.00 176.35 175.31 1ion s ALA 36 N 1.35 3.57 -0.17 5.97 0.00 0.48 -0.69 121.76 132.27 1ion s ALA 36 Ca 0.03 -0.68 -0.05 0.00 0.00 0.00 0.00 51.96 51.27 1ion s ALA 36 Cb -0.15 -2.57 -0.03 0.00 0.00 0.00 0.00 23.12 20.37 1ion s ALA 36 CO -0.07 -0.34 -0.01 0.08 0.00 0.00 0.00 175.76 175.42 1ion s VAL 37 N 1.40 4.06 -0.90 0.00 1.01 0.13 -1.25 120.40 124.84 1ion s VAL 37 Ca 0.15 -0.29 -0.21 0.00 0.00 0.00 0.00 61.98 61.64 1ion s VAL 37 Cb -0.15 -2.80 0.10 0.00 0.00 0.00 0.00 36.38 33.53 1ion s VAL 37 CO 0.07 0.47 1.18 -0.62 0.00 0.00 0.00 175.10 176.21 1ion s ASP 38 N 0.53 6.51 -0.01 3.32 -1.08 -0.51 -0.78 116.67 124.65 1ion s ASP 38 Ca -0.01 -1.69 0.07 0.00 -0.52 0.00 0.00 52.55 50.39 1ion s ASP 38 Cb -0.14 -2.45 0.21 0.00 -1.46 0.00 0.00 42.92 39.08 1ion s ASP 38 CO 0.02 -1.25 1.15 0.61 0.52 0.00 0.00 175.17 176.22 1ion n GLY 39 N 5.79 0.26 3.37 2.66 0.00 0.46 -4.54 105.19 113.20 1ion n GLY 39 Ca 0.21 -0.26 -0.45 0.00 0.00 0.00 0.00 46.02 45.52 1ion n GLY 39 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1ion s ASP 40 N -0.93 7.19 0.36 1.61 -1.08 -1.14 -4.31 116.67 118.37 1ion s ASP 40 Ca 0.16 -3.32 0.09 0.00 -0.52 0.00 0.00 52.55 48.96 1ion s ASP 40 Cb 0.09 -2.26 0.83 0.00 -1.46 0.00 0.00 42.92 40.12 1ion s ASP 40 CO 0.10 -0.45 1.87 -0.07 0.52 0.00 0.00 175.17 177.15 1ion h LEU 41 N 7.60 0.64 -2.54 -1.34 4.07 -1.93 -2.61 115.31 119.20 1ion h LEU 41 Ca 0.20 0.04 -0.14 0.00 0.08 0.00 0.00 57.88 58.06 1ion h LEU 41 Cb 0.89 -0.09 -0.09 0.00 1.08 0.00 0.00 40.66 42.46 1ion h LEU 41 CO 1.04 0.32 0.18 0.35 -1.08 0.00 0.00 178.44 179.26 1ion n THR 42 N -4.56 1.62 -3.15 0.22 -2.24 -1.26 -4.77 114.28 100.14 1ion n THR 42 Ca 0.17 -0.67 0.06 0.00 -2.27 0.00 0.00 64.05 61.34 1ion n THR 42 Cb 0.47 -0.70 -0.02 0.00 -2.10 0.00 0.00 70.33 67.98 1ion n THR 42 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1ion s ALA 44 N -1.34 -3.90 0.00 6.98 0.00 -0.98 -5.06 121.76 117.46 1ion s ALA 44 Ca 0.21 1.32 0.00 0.00 0.00 0.00 0.00 51.96 53.49 1ion s ALA 44 Cb 0.17 -2.65 0.00 0.00 0.00 0.00 0.00 23.12 20.64 1ion s ALA 44 CO 0.05 -1.60 0.00 -1.71 0.00 0.00 0.00 175.76 172.49 1ion n ASN 45 N 5.42 4.51 -0.16 0.00 4.05 -1.26 -4.84 115.26 122.96 1ion n ASN 45 Ca -0.06 0.00 -0.02 0.00 0.45 0.00 0.00 54.58 54.95 1ion n ASN 45 Cb 0.55 0.77 0.05 0.00 1.23 0.00 0.00 39.78 42.38 1ion n ASN 45 CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 177.26 174.14 1ion h LEU 46 N 0.00 -0.35 -1.44 1.20 3.38 -1.95 -2.22 115.31 113.93 1ion h LEU 46 Ca 0.00 0.14 0.03 0.00 0.09 0.00 0.00 57.88 58.14 1ion h LEU 46 Cb 0.26 0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.24 1ion h LEU 46 CO 0.00 -0.13 0.41 0.77 0.09 0.00 0.00 178.44 179.58 1ion h SER 47 N 0.05 0.63 -0.00 -0.43 4.64 -1.91 -0.95 113.55 115.58 1ion h SER 47 Ca 0.25 -0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.56 1ion h SER 47 Cb 0.39 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 62.33 1ion h SER 47 CO -0.48 0.44 -0.00 -0.07 -0.87 0.00 0.00 176.83 175.85 1ion h LEU 48 N 0.74 0.01 -1.63 5.97 4.07 -1.68 0.47 115.31 123.26 1ion h LEU 48 Ca 0.25 -0.43 -0.01 0.00 0.08 0.00 0.00 57.88 57.77 1ion h LEU 48 Cb 0.07 -0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.80 1ion h LEU 48 CO -0.07 0.44 -0.03 -0.37 -1.08 0.00 0.00 178.44 177.33 1ion h VAL 49 N -0.42 0.10 -0.22 1.22 -1.51 -1.13 -0.61 116.25 113.67 1ion h VAL 49 Ca 0.00 -0.52 0.00 0.00 -1.23 0.00 0.00 66.70 64.95 1ion h VAL 49 Cb 0.44 1.47 0.00 0.00 -2.13 0.00 0.00 31.29 31.07 1ion h VAL 49 CO 0.00 0.03 0.00 0.18 -1.23 0.00 0.00 177.57 176.55 1ion n LEU 50 N -3.16 2.30 -3.57 4.19 4.32 -0.39 -3.35 117.00 117.35 1ion n LEU 50 Ca -0.00 -0.96 -0.26 0.00 -0.02 0.00 0.00 56.01 54.78 1ion n LEU 50 Cb 0.29 -0.14 0.05 0.00 -1.62 0.00 0.00 43.42 41.99 1ion n LEU 50 CO 0.27 0.48 0.13 0.61 -1.22 0.00 0.00 177.39 177.66 1ion n GLY 51 N 1.26 -0.52 3.49 -0.72 0.00 -0.23 -4.72 105.19 103.74 1ion n GLY 51 Ca 0.17 0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.96 1ion n GLY 51 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1ion s VAL 52 N -3.25 4.92 -0.90 1.61 1.01 0.15 -4.90 120.40 119.05 1ion s VAL 52 Ca 0.55 -0.21 0.12 0.00 0.00 0.00 0.00 61.98 62.43 1ion s VAL 52 Cb -0.26 -4.18 0.34 0.00 0.00 0.00 0.00 36.38 32.29 1ion s VAL 52 CO 0.67 -0.60 1.28 -0.90 0.00 0.00 0.00 175.10 175.56 1ion n ASP 53 N 6.02 3.06 -1.40 3.32 5.68 -1.26 -4.59 116.55 127.38 1ion n ASP 53 Ca -0.05 -2.09 -0.09 0.00 -0.50 0.00 0.00 54.79 52.06 1ion n ASP 53 Cb 0.47 -0.27 0.18 0.00 -1.14 0.00 0.00 41.12 40.36 1ion n ASP 53 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 1ion n ASP 54 N 0.47 2.99 -4.67 -1.12 5.75 -1.26 -5.02 116.55 113.69 1ion n ASP 54 Ca 0.13 -3.78 -0.40 0.00 -0.01 0.00 0.00 54.79 50.74 1ion n ASP 54 Cb 0.48 -0.66 -0.06 0.00 -1.03 0.00 0.00 41.12 39.85 1ion n ASP 54 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 1ion s VAL 55 N -3.42 5.07 0.00 2.12 1.01 -1.26 -4.96 120.40 118.95 1ion s VAL 55 Ca 0.47 1.10 0.00 0.00 0.00 0.00 0.00 61.98 63.55 1ion s VAL 55 Cb 0.42 -3.90 0.00 0.00 0.00 0.00 0.00 36.38 32.90 1ion s VAL 55 CO 0.01 0.16 0.00 -0.46 0.00 0.00 0.00 175.10 174.81 1ion n ASN 56 N 4.77 0.00 -4.75 3.32 0.23 -1.26 -5.04 115.26 112.53 1ion n ASN 56 Ca -0.03 0.00 -0.41 0.00 -0.53 0.00 0.00 54.58 53.61 1ion n ASN 56 Cb 0.50 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.17 1ion n ASN 56 CO 0.00 0.00 0.00 -0.63 -0.93 0.00 0.00 177.26 175.70 1ion s ILE 57 N -0.34 3.03 0.36 1.53 1.01 -1.26 -5.01 121.20 120.52 1ion s ILE 57 Ca 0.00 0.91 0.03 0.00 0.00 0.00 0.00 60.65 61.59 1ion s ILE 57 Cb 0.00 -3.58 -0.01 0.00 0.01 0.00 0.00 42.46 38.88 1ion s ILE 57 CO 0.00 0.17 0.12 0.35 0.00 0.00 0.00 174.94 175.58 1ion n THR 58 N 1.98 0.00 -0.35 2.92 -2.24 -1.26 -4.73 114.28 110.59 1ion n THR 58 Ca 0.04 -2.10 -0.01 0.00 -2.27 0.00 0.00 64.05 59.71 1ion n THR 58 Cb 0.42 0.74 0.14 0.00 -2.10 0.00 0.00 70.33 69.53 1ion n THR 58 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1ion h LEU 59 N 0.00 1.10 -1.07 3.22 6.46 -1.06 -1.77 115.31 122.19 1ion h LEU 59 Ca -0.28 -0.03 0.10 0.00 -0.12 0.00 0.00 57.88 57.55 1ion h LEU 59 Cb 1.07 -0.27 -0.07 0.00 -0.73 0.00 0.00 40.66 40.66 1ion h LEU 59 CO 0.45 0.79 0.62 0.45 -0.62 0.00 0.00 178.44 180.14 1ion h HIS 60 N 1.30 1.11 -0.42 1.25 3.86 -1.92 0.15 115.15 120.48 1ion h HIS 60 Ca 0.36 0.03 -0.11 0.00 -1.16 0.00 0.00 60.37 59.49 1ion h HIS 60 Cb -0.13 -0.36 -0.02 0.00 1.06 0.00 0.00 27.41 27.96 1ion h HIS 60 CO -0.00 0.50 -0.18 -0.44 0.86 0.00 0.00 177.93 178.67 1ion h ASP 61 N 1.01 0.81 -0.44 2.45 3.32 -1.68 -1.68 116.42 120.22 1ion h ASP 61 Ca 0.46 -0.27 -0.05 0.00 0.02 0.00 0.00 57.03 57.19 1ion h ASP 61 Cb 0.38 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.69 1ion h ASP 61 CO -0.21 0.98 0.10 0.58 -1.72 0.00 0.00 179.24 178.96 1ion h VAL 62 N 0.71 1.24 0.00 -1.35 2.07 -0.60 0.14 116.25 118.45 1ion h VAL 62 Ca 0.11 -0.83 0.00 0.00 0.82 0.00 0.00 66.70 66.80 1ion h VAL 62 Cb 0.69 0.94 0.00 0.00 -1.52 0.00 0.00 31.29 31.40 1ion h VAL 62 CO 0.05 0.29 0.00 -0.07 0.02 0.00 0.00 177.57 177.86 1ion h LEU 63 N 0.57 0.00 -1.31 2.57 3.38 -0.63 -1.35 115.31 118.54 1ion h LEU 63 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1ion h LEU 63 Cb 0.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.09 1ion h LEU 63 CO 0.00 0.00 -0.14 0.00 0.09 0.00 0.00 178.44 178.40 1ion n ALA 64 N -1.89 2.81 -1.08 1.53 0.00 -0.65 -2.43 120.51 118.80 1ion n ALA 64 Ca 0.01 -0.58 -0.03 0.00 0.00 0.00 0.00 53.44 52.84 1ion n ALA 64 Cb 0.21 -0.93 -0.01 0.00 0.00 0.00 0.00 19.45 18.72 1ion n ALA 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ion n GLY 65 N 1.32 0.58 0.35 0.00 0.00 -0.51 -4.93 105.19 102.00 1ion n GLY 65 Ca 0.14 -0.92 0.09 0.00 0.00 0.00 0.00 46.02 45.33 1ion n GLY 65 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ion n ASP 66 N 1.50 1.64 -3.69 1.61 8.00 -0.01 -5.00 116.55 120.60 1ion n ASP 66 Ca -0.03 -1.32 -0.12 0.00 0.71 0.00 0.00 54.79 54.04 1ion n ASP 66 Cb 0.09 0.59 -0.06 0.00 -0.02 0.00 0.00 41.12 41.72 1ion n ASP 66 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ion s ALA 67 N -2.33 -0.86 0.30 2.24 0.00 -1.14 -4.94 121.76 115.02 1ion s ALA 67 Ca 0.14 0.07 -0.28 0.00 0.00 0.00 0.00 51.96 51.89 1ion s ALA 67 Cb 0.15 0.45 -0.09 0.00 0.00 0.00 0.00 23.12 23.63 1ion s ALA 67 CO 0.55 -0.50 1.02 0.15 0.00 0.00 0.00 175.76 176.97 1ion s LYS 68 N -2.97 4.62 0.23 0.00 1.02 -1.26 -4.34 119.74 117.03 1ion s LYS 68 Ca -0.02 1.58 -0.07 0.00 0.02 0.00 0.00 55.97 57.48 1ion s LYS 68 Cb 0.00 -3.04 0.32 0.00 -0.52 0.00 0.00 37.83 34.59 1ion s LYS 68 CO -0.06 0.26 1.80 1.25 -0.92 0.00 0.00 175.35 177.68 1ion h LEU 69 N 3.58 0.58 -2.45 3.17 5.85 -1.97 -1.24 115.31 122.83 1ion h LEU 69 Ca -0.46 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.30 1ion h LEU 69 Cb 1.21 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.17 1ion h LEU 69 CO 0.66 0.35 0.00 1.05 -0.34 0.00 0.00 178.44 180.16 1ion h GLU 70 N 0.71 0.00 -0.07 1.25 9.09 -1.97 -0.78 114.58 122.81 1ion h GLU 70 Ca 0.35 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.76 1ion h GLU 70 Cb 0.29 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.39 1ion h GLU 70 CO -0.23 0.00 0.00 -0.25 0.05 0.00 0.00 179.01 178.58 1ion n ASP 71 N -3.00 1.41 -0.35 3.06 8.00 -0.47 -3.73 116.55 121.48 1ion n ASP 71 Ca -0.02 -1.55 0.03 0.00 0.71 0.00 0.00 54.79 53.96 1ion n ASP 71 Cb 0.13 -0.04 0.08 0.00 -0.02 0.00 0.00 41.12 41.27 1ion n ASP 71 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ion n ALA 72 N 0.12 2.11 -3.09 2.24 0.00 -0.30 -4.74 120.51 116.85 1ion n ALA 72 Ca 0.18 -1.10 -0.37 0.00 0.00 0.00 0.00 53.44 52.14 1ion n ALA 72 Cb 0.32 -0.24 -0.12 0.00 0.00 0.00 0.00 19.45 19.40 1ion n ALA 72 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1ion s ILE 73 N -1.04 4.20 0.00 0.00 1.01 -1.22 -4.18 121.20 119.97 1ion s ILE 73 Ca 0.13 -0.41 0.00 0.00 0.00 0.00 0.00 60.65 60.37 1ion s ILE 73 Cb 0.07 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.48 1ion s ILE 73 CO 0.08 0.21 0.00 -1.22 0.00 0.00 0.00 174.94 174.01 1ion n TYR 74 N 4.91 0.00 -3.95 3.97 4.02 -0.46 -4.95 117.16 120.71 1ion n TYR 74 Ca -0.15 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.64 1ion n TYR 74 Cb 0.50 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.79 1ion n TYR 74 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 176.86 176.80 1ion s THR 76 N 4.48 0.00 -1.58 -0.72 -4.23 -0.94 -0.97 115.64 111.68 1ion s THR 76 Ca 0.00 -1.27 0.18 0.00 -1.18 0.00 0.00 61.69 59.42 1ion s THR 76 Cb 0.00 -2.34 0.37 0.00 1.34 0.00 0.00 72.50 71.87 1ion s THR 76 CO 0.00 0.00 1.52 0.00 -0.54 0.00 0.00 174.62 175.60 1ion n GLN 77 N -0.45 0.34 -3.91 3.99 10.64 -1.26 -4.71 117.38 122.01 1ion n GLN 77 Ca -0.03 0.09 -0.36 0.00 -1.83 0.00 0.00 57.00 54.87 1ion n GLN 77 Cb 0.61 -1.50 -0.07 0.00 -0.86 0.00 0.00 30.24 28.41 1ion n GLN 77 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1ion s PHE 78 N -2.42 3.45 -0.19 2.61 0.40 -1.26 -5.04 117.98 115.53 1ion s PHE 78 Ca 0.20 0.37 -0.38 0.00 -0.60 0.00 0.00 56.93 56.52 1ion s PHE 78 Cb 0.12 -2.01 -0.14 0.00 0.51 0.00 0.00 43.02 41.50 1ion s PHE 78 CO 0.25 0.50 1.76 -1.91 0.70 0.00 0.00 175.22 176.52 1ion n GLU 79 N 2.66 1.49 -1.13 0.44 2.13 -1.26 -1.81 120.64 123.16 1ion n GLU 79 Ca -0.18 0.55 -0.04 0.00 0.66 0.00 0.00 57.16 58.14 1ion n GLU 79 Cb 0.54 -2.28 -0.02 0.00 0.27 0.00 0.00 31.44 29.95 1ion n GLU 79 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1ion n ASN 80 N 5.55 -5.03 -4.38 4.31 3.02 -1.26 -4.12 115.26 113.35 1ion n ASN 80 Ca 0.25 0.11 -0.34 0.00 -0.03 0.00 0.00 54.58 54.56 1ion n ASN 80 Cb 0.19 -2.92 -0.13 0.00 -0.61 0.00 0.00 39.78 36.31 1ion n ASN 80 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1ion s VAL 81 N -1.66 3.52 0.21 2.41 1.01 -0.75 -0.46 120.40 124.66 1ion s VAL 81 Ca 0.00 -0.47 0.10 0.00 0.00 0.00 0.00 61.98 61.61 1ion s VAL 81 Cb 0.00 -2.57 -0.04 0.00 0.00 0.00 0.00 36.38 33.77 1ion s VAL 81 CO 0.00 0.46 -0.13 -0.31 0.00 0.00 0.00 175.10 175.11 1ion s TYR 82 N 0.97 2.51 -0.00 5.22 1.51 0.13 -2.20 117.35 125.48 1ion s TYR 82 Ca -0.00 -0.27 0.04 0.00 -1.01 0.00 0.00 57.07 55.83 1ion s TYR 82 Cb -0.15 -1.20 -0.01 0.00 -0.11 0.00 0.00 41.96 40.50 1ion s TYR 82 CO 0.01 0.55 -0.14 -1.50 -1.11 0.00 0.00 175.55 173.36 1ion s ILE 83 N -1.89 1.07 -0.56 2.71 2.07 -0.15 -0.39 121.20 124.06 1ion s ILE 83 Ca 0.25 -0.63 0.01 0.00 -1.41 0.00 0.00 60.65 58.87 1ion s ILE 83 Cb -0.08 -0.90 0.14 0.00 0.13 0.00 0.00 42.46 41.76 1ion s ILE 83 CO 0.14 0.26 0.34 -0.22 -1.91 0.00 0.00 174.94 173.55 1ion s LEU 84 N -0.43 4.74 0.65 8.50 2.96 -0.38 -1.35 118.68 133.37 1ion s LEU 84 Ca 0.05 -2.92 -0.11 0.00 -0.22 0.00 0.00 54.13 50.93 1ion s LEU 84 Cb -0.06 -1.74 -0.02 0.00 0.50 0.00 0.00 46.19 44.88 1ion s LEU 84 CO -0.00 -0.30 1.04 -2.16 -1.32 0.00 0.00 176.35 173.61 1ion s PRO 85 N -0.16 3.35 0.09 0.98 0.04 -1.26 -1.43 135.00 136.61 1ion s PRO 85 Ca 0.17 0.82 0.03 0.00 0.04 0.00 0.00 61.00 62.06 1ion s PRO 85 Cb -0.23 -2.05 -0.04 0.00 0.04 0.00 0.00 34.50 32.22 1ion s PRO 85 CO -0.02 -0.77 0.09 0.20 0.04 0.00 0.00 177.00 176.54 1ion s GLY 86 N -4.04 1.98 0.53 0.56 0.00 -1.26 -0.46 107.32 104.63 1ion s GLY 86 Ca 0.56 -1.04 -0.12 0.00 0.00 0.00 0.00 44.72 44.12 1ion s GLY 86 CO 0.54 -1.02 0.95 0.00 0.00 0.00 0.00 173.10 173.57 1ion s ALA 87 N -1.44 3.16 -0.06 3.20 0.00 -1.26 -4.86 121.76 120.49 1ion s ALA 87 Ca 0.30 -0.05 0.17 0.00 0.00 0.00 0.00 51.96 52.37 1ion s ALA 87 Cb -0.12 -2.98 -0.25 0.00 0.00 0.00 0.00 23.12 19.76 1ion s ALA 87 CO 0.22 -0.39 0.30 1.33 0.00 0.00 0.00 175.76 177.22 1ion n VAL 88 N -2.06 0.30 -2.35 0.00 0.24 -1.26 -4.42 118.33 108.78 1ion n VAL 88 Ca 0.05 -0.48 -0.40 0.00 -2.04 0.00 0.00 64.34 61.47 1ion n VAL 88 Cb 0.54 -0.08 -0.04 0.00 -1.47 0.00 0.00 33.84 32.80 1ion n VAL 88 CO 0.00 0.00 0.00 1.51 -2.14 0.00 0.00 176.83 176.20 1ion s ASP 89 N -4.28 7.10 0.45 -1.34 -4.77 -1.26 -4.91 116.67 107.65 1ion s ASP 89 Ca -0.07 2.40 0.14 0.00 -3.30 0.00 0.00 52.55 51.72 1ion s ASP 89 Cb 0.10 -2.63 1.05 0.00 -1.09 0.00 0.00 42.92 40.35 1ion s ASP 89 CO 0.71 -0.28 2.01 -0.25 0.70 0.00 0.00 175.17 178.05 1ion h TRP 90 N 3.80 0.38 -0.58 2.11 2.91 -1.98 -1.79 115.95 120.81 1ion h TRP 90 Ca -0.47 0.01 -0.04 0.00 1.13 0.00 0.00 58.89 59.52 1ion h TRP 90 Cb 1.22 -0.12 -0.03 0.00 -0.51 0.00 0.00 29.16 29.72 1ion h TRP 90 CO 0.58 0.19 0.18 0.93 -1.03 0.00 0.00 178.44 179.30 1ion h GLU 91 N 0.36 0.86 -0.09 2.65 4.39 -2.01 -1.64 114.58 119.11 1ion h GLU 91 Ca 0.24 -0.16 -0.19 0.00 0.34 0.00 0.00 59.36 59.59 1ion h GLU 91 Cb 0.45 -0.14 -0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1ion h GLU 91 CO -0.06 0.74 -0.74 0.45 -1.16 0.00 0.00 179.01 178.24 1ion h HIS 92 N 0.84 0.62 -0.15 4.33 3.86 -1.74 -3.07 115.15 119.84 1ion h HIS 92 Ca 0.19 -0.28 0.02 0.00 -1.16 0.00 0.00 60.37 59.14 1ion h HIS 92 Cb 0.24 -0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.59 1ion h HIS 92 CO 0.01 1.04 0.03 0.28 0.86 0.00 0.00 177.93 180.16 1ion h VAL 93 N 0.31 0.94 0.00 2.45 2.07 -0.64 -2.66 116.25 118.73 1ion h VAL 93 Ca -0.03 -0.03 -0.12 0.00 0.82 0.00 0.00 66.70 67.33 1ion h VAL 93 Cb 1.32 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 31.91 1ion h VAL 93 CO 0.13 0.02 -0.58 0.16 0.02 0.00 0.00 177.57 177.32 1ion h ILE 94 N 0.10 1.30 0.00 4.57 3.07 -1.38 -3.13 117.51 122.04 1ion h ILE 94 Ca 0.07 -2.07 0.00 0.00 1.55 0.00 0.00 64.86 64.41 1ion h ILE 94 Cb 0.06 2.15 0.00 0.00 -0.27 0.00 0.00 36.82 38.76 1ion h ILE 94 CO -0.08 0.57 -0.08 0.29 -1.05 0.00 0.00 178.15 177.80 1ion n LYS 95 N -3.68 0.01 -2.66 0.16 5.02 -1.16 -4.78 118.16 111.07 1ion n LYS 95 Ca -0.01 0.01 -0.43 0.00 -2.02 0.00 0.00 58.31 55.86 1ion n LYS 95 Cb 0.62 -1.51 -0.02 0.00 -0.02 0.00 0.00 35.03 34.09 1ion n LYS 95 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1ion s ALA 96 N -3.00 3.47 -0.48 7.82 0.00 -1.01 -4.17 121.76 124.38 1ion s ALA 96 Ca 0.13 -0.13 -0.29 0.00 0.00 0.00 0.00 51.96 51.68 1ion s ALA 96 Cb 0.19 -3.66 0.02 0.00 0.00 0.00 0.00 23.12 19.67 1ion s ALA 96 CO 0.56 -1.53 1.24 0.34 0.00 0.00 0.00 175.76 176.36 1ion s ASP 97 N 1.72 6.49 0.32 0.00 -1.08 -1.02 -4.88 116.67 118.22 1ion s ASP 97 Ca 0.44 0.49 -0.00 0.00 -0.52 0.00 0.00 52.55 52.97 1ion s ASP 97 Cb -0.12 -2.55 0.52 0.00 -1.46 0.00 0.00 42.92 39.31 1ion s ASP 97 CO 0.16 -1.37 1.96 -0.65 0.52 0.00 0.00 175.17 175.80 1ion h PRO 98 N 9.79 0.93 -0.03 4.34 0.11 -1.94 -2.77 132.00 142.44 1ion h PRO 98 Ca -0.25 -0.08 0.01 0.00 0.11 0.00 0.00 66.00 65.79 1ion h PRO 98 Cb 1.07 -0.20 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 1ion h PRO 98 CO 1.13 0.65 0.07 0.00 -0.21 0.00 0.00 178.00 179.64 1ion h ARG 99 N 0.95 0.00 -0.01 1.05 3.08 -1.91 -1.15 114.38 116.38 1ion h ARG 99 Ca 0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.30 1ion h ARG 99 Cb -0.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.01 1ion h ARG 99 CO -0.05 0.00 -0.05 1.63 -1.07 0.00 0.00 179.97 180.43 1ion n LYS 100 N -3.37 1.23 0.13 0.04 5.02 -1.04 -4.35 118.16 115.81 1ion n LYS 100 Ca -0.02 -0.55 -0.13 0.00 -2.02 0.00 0.00 58.31 55.59 1ion n LYS 100 Cb 0.15 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 33.61 1ion n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1ion h LEU 101 N 1.34 -0.50 -0.78 -0.35 5.85 -1.37 -1.83 115.31 117.67 1ion h LEU 101 Ca 0.00 0.05 0.09 0.00 0.84 0.00 0.00 57.88 58.86 1ion h LEU 101 Cb 0.36 0.18 -0.07 0.00 0.37 0.00 0.00 40.66 41.50 1ion h LEU 101 CO 0.00 -0.27 0.44 -0.65 -0.34 0.00 0.00 178.44 177.61 1ion h PRO 102 N -0.39 0.73 -0.04 5.25 0.11 -1.76 0.24 132.00 136.14 1ion h PRO 102 Ca 0.01 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.93 1ion h PRO 102 Cb 0.38 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 31.31 1ion h PRO 102 CO -0.06 0.48 -0.61 1.05 -0.21 0.00 0.00 178.00 178.65 1ion h GLU 103 N 0.75 0.16 0.15 1.05 4.11 -1.83 -1.01 114.58 117.96 1ion h GLU 103 Ca 0.37 -0.11 -0.01 0.00 0.07 0.00 0.00 59.36 59.68 1ion h GLU 103 Cb 0.32 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.58 1ion h GLU 103 CO -0.23 0.72 -0.07 0.28 0.07 0.00 0.00 179.01 179.77 1ion h VAL 104 N 0.11 0.99 -0.19 -1.06 2.07 -0.68 -2.77 116.25 114.71 1ion h VAL 104 Ca -0.01 -1.00 -0.01 0.00 0.82 0.00 0.00 66.70 66.51 1ion h VAL 104 Cb 1.11 1.57 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 1ion h VAL 104 CO 0.09 0.22 0.10 0.40 0.02 0.00 0.00 177.57 178.40 1ion h ILE 105 N -0.71 1.12 0.00 4.57 2.04 -0.99 -2.91 117.51 120.62 1ion h ILE 105 Ca -0.02 -0.33 -0.00 0.00 1.00 0.00 0.00 64.86 65.51 1ion h ILE 105 Cb 0.51 0.98 -0.00 0.00 -0.74 0.00 0.00 36.82 37.57 1ion h ILE 105 CO 0.03 0.11 -0.02 0.11 0.00 0.00 0.00 178.15 178.38 1ion h LYS 106 N 0.20 0.00 0.00 2.37 1.57 -1.28 -1.70 116.57 117.72 1ion h LYS 106 Ca 0.07 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1ion h LYS 106 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1ion h LYS 106 CO -0.01 0.02 0.00 -1.13 -0.57 0.00 0.00 179.45 177.76 1ion n SER 107 N -3.16 0.00 -0.52 0.86 3.41 -1.05 -2.17 113.62 110.99 1ion n SER 107 Ca -0.01 -0.55 0.12 0.00 -0.26 0.00 0.00 58.87 58.17 1ion n SER 107 Cb 0.23 -0.02 0.23 0.00 -0.26 0.00 0.00 64.21 64.38 1ion n SER 107 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1ion n LEU 108 N -1.02 1.85 -4.70 1.04 4.32 -0.64 -4.97 117.00 112.89 1ion n LEU 108 Ca 0.14 -0.62 -0.43 0.00 -0.02 0.00 0.00 56.01 55.08 1ion n LEU 108 Cb 0.07 -0.03 -0.01 0.00 -1.62 0.00 0.00 43.42 41.83 1ion n LEU 108 CO 0.11 0.33 0.93 0.29 -1.22 0.00 0.00 177.39 177.83 1ion n LYS 109 N 0.13 2.15 0.00 3.23 5.02 -0.92 -1.82 118.16 125.95 1ion n LYS 109 Ca 0.13 0.76 0.00 0.00 -2.02 0.00 0.00 58.31 57.17 1ion n LYS 109 Cb 0.44 -2.36 0.00 0.00 -0.02 0.00 0.00 35.03 33.10 1ion n LYS 109 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ion n GLY 110 N 0.96 1.80 0.00 0.72 0.00 -1.26 -4.90 105.19 102.52 1ion n GLY 110 Ca 0.05 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.18 1ion n GLY 110 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ion n LYS 111 N -2.00 0.05 -3.99 1.61 5.02 -0.76 -4.99 118.16 113.10 1ion n LYS 111 Ca 0.00 -0.01 -0.08 0.00 -2.02 0.00 0.00 58.31 56.20 1ion n LYS 111 Cb 0.00 -1.50 -0.09 0.00 -0.02 0.00 0.00 35.03 33.42 1ion n LYS 111 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1ion s TYR 112 N -3.04 0.39 0.03 2.13 2.02 -1.26 -5.01 117.35 112.61 1ion s TYR 112 Ca 0.07 -0.87 -0.09 0.00 -0.37 0.00 0.00 57.07 55.81 1ion s TYR 112 Cb 0.16 -0.25 -0.31 0.00 -0.40 0.00 0.00 41.96 41.16 1ion s TYR 112 CO 0.86 -0.47 0.99 -0.44 -1.57 0.00 0.00 175.55 174.92 1ion h ASP 113 N 2.95 0.59 -4.00 2.29 3.32 -1.28 -3.38 116.42 116.90 1ion h ASP 113 Ca -0.34 -0.68 -0.31 0.00 0.02 0.00 0.00 57.03 55.72 1ion h ASP 113 Cb 1.17 -0.19 -0.27 0.00 0.22 0.00 0.00 39.33 40.26 1ion h ASP 113 CO 0.61 1.54 -0.75 -0.36 -1.72 0.00 0.00 179.24 178.57 1ion s PHE 114 N -2.62 0.44 -0.18 4.55 0.40 -0.86 -1.04 117.98 118.67 1ion s PHE 114 Ca -0.08 -0.13 0.01 0.00 -0.60 0.00 0.00 56.93 56.12 1ion s PHE 114 Cb 0.06 -0.28 0.04 0.00 0.51 0.00 0.00 43.02 43.34 1ion s PHE 114 CO 0.90 -0.02 -0.11 0.42 0.70 0.00 0.00 175.22 177.11 1ion s ILE 115 N -0.27 1.55 -0.20 0.64 1.01 -0.16 -1.03 121.20 122.75 1ion s ILE 115 Ca 0.00 -0.83 -0.05 0.00 0.00 0.00 0.00 60.65 59.78 1ion s ILE 115 Cb -0.03 -1.58 -0.03 0.00 0.01 0.00 0.00 42.46 40.84 1ion s ILE 115 CO -0.00 0.27 0.00 -0.76 0.00 0.00 0.00 174.94 174.45 1ion s LEU 116 N 1.46 3.29 -0.35 2.97 1.43 0.13 -0.69 118.68 126.92 1ion s LEU 116 Ca 0.01 -0.18 -0.10 0.00 -1.03 0.00 0.00 54.13 52.83 1ion s LEU 116 Cb -0.15 -1.83 0.01 0.00 0.03 0.00 0.00 46.19 44.25 1ion s LEU 116 CO -0.09 0.07 0.19 -0.63 0.23 0.00 0.00 176.35 176.12 1ion s ILE 117 N 0.94 4.61 -0.40 -0.59 1.01 -0.00 0.17 121.20 126.94 1ion s ILE 117 Ca 0.01 -0.65 -0.29 0.00 0.00 0.00 0.00 60.65 59.72 1ion s ILE 117 Cb -0.14 -3.47 0.02 0.00 0.01 0.00 0.00 42.46 38.87 1ion s ILE 117 CO 0.02 -0.10 1.22 -0.62 0.00 0.00 0.00 174.94 175.46 1ion s ASP 118 N 1.59 6.63 0.20 3.58 2.15 0.04 -0.32 116.67 130.53 1ion s ASP 118 Ca 0.03 0.78 0.05 0.00 0.43 0.00 0.00 52.55 53.85 1ion s ASP 118 Cb -0.18 -2.54 -0.04 0.00 -0.30 0.00 0.00 42.92 39.86 1ion s ASP 118 CO 0.07 -1.20 0.21 0.00 -0.17 0.00 0.00 175.17 174.08 1ion s PRO 120 N -3.51 3.67 0.83 0.00 0.04 -1.26 -4.83 135.00 129.94 1ion s PRO 120 Ca 0.32 0.43 -0.12 0.00 0.04 0.00 0.00 61.00 61.67 1ion s PRO 120 Cb -0.09 -2.33 0.09 0.00 0.04 0.00 0.00 34.50 32.21 1ion s PRO 120 CO 0.25 -0.19 1.12 0.00 0.04 0.00 0.00 177.00 178.22 1ion s ALA 121 N -2.65 2.21 0.00 8.56 0.00 -1.26 -4.69 121.76 123.93 1ion s ALA 121 Ca 0.51 -0.38 0.00 0.00 0.00 0.00 0.00 51.96 52.08 1ion s ALA 121 Cb -0.10 -3.06 0.00 0.00 0.00 0.00 0.00 23.12 19.96 1ion s ALA 121 CO 0.40 -1.85 0.00 0.41 0.00 0.00 0.00 175.76 174.72 1ion n GLY 122 N -2.38 -1.85 0.39 0.00 0.00 -1.24 -4.75 105.19 95.36 1ion n GLY 122 Ca 0.07 -1.93 0.00 0.00 0.00 0.00 0.00 46.02 44.16 1ion n GLY 122 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ion n LEU 123 N 0.00 0.04 -4.88 0.99 4.77 -1.26 -4.88 117.00 111.78 1ion n LEU 123 Ca 0.00 -0.83 -0.30 0.00 -0.03 0.00 0.00 56.01 54.85 1ion n LEU 123 Cb 0.00 -0.01 0.20 0.00 -2.33 0.00 0.00 43.42 41.28 1ion n LEU 123 CO 0.00 0.21 0.84 -1.10 -1.33 0.00 0.00 177.39 176.01 1ion s GLN 124 N -0.04 0.25 0.19 3.23 -1.52 -1.26 -4.91 119.66 115.59 1ion s GLN 124 Ca 0.00 -0.40 -0.17 0.00 -1.95 0.00 0.00 55.36 52.85 1ion s GLN 124 Cb 0.00 -1.80 0.15 0.00 -0.22 0.00 0.00 33.01 31.15 1ion s GLN 124 CO 0.00 -2.68 1.63 1.25 -0.25 0.00 0.00 175.29 175.24 1ion h LEU 125 N -1.83 -0.66 0.05 2.90 5.85 -2.00 -2.57 115.31 117.05 1ion h LEU 125 Ca -0.44 0.17 0.02 0.00 0.84 0.00 0.00 57.88 58.47 1ion h LEU 125 Cb 1.24 0.38 -0.03 0.00 0.37 0.00 0.00 40.66 42.62 1ion h LEU 125 CO 0.35 -0.22 -0.18 0.03 -0.34 0.00 0.00 178.44 178.08 1ion h ARG 126 N -0.07 -0.31 0.00 1.25 -0.00 -1.97 -1.16 114.38 112.13 1ion h ARG 126 Ca 0.24 0.02 0.00 0.00 -0.50 0.00 0.00 59.98 59.74 1ion h ARG 126 Cb 0.44 0.07 0.00 0.00 0.00 0.00 0.00 29.97 30.48 1ion h ARG 126 CO -0.55 -0.21 0.00 0.00 0.00 0.00 0.00 179.97 179.21 1ion n ALA 127 N -2.50 0.95 0.00 0.04 0.00 -0.97 -1.80 120.51 116.22 1ion n ALA 127 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1ion n ALA 127 Cb 0.23 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 18.79 1ion n ALA 127 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1ion n SER 129 N 0.33 0.00 -0.49 0.00 7.64 -0.44 -4.50 113.62 116.16 1ion n SER 129 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1ion n SER 129 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1ion n SER 129 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ion n ALA 130 N 0.00 1.68 0.00 -0.43 0.00 -0.75 -3.08 120.51 117.93 1ion n ALA 130 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1ion n ALA 130 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 1ion n ALA 130 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1ion n LEU 132 N 0.26 0.00 0.18 0.00 4.77 -1.26 -3.87 117.00 117.07 1ion n LEU 132 Ca 0.00 0.00 0.12 0.00 -0.03 0.00 0.00 56.01 56.10 1ion n LEU 132 Cb 0.11 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.37 1ion n LEU 132 CO 0.00 0.00 0.67 0.28 -1.33 0.00 0.00 177.39 177.01 1ion h SER 133 N 0.00 0.00 -2.50 -1.43 0.02 -1.90 -3.46 113.55 104.29 1ion h SER 133 Ca 0.00 -0.01 -0.44 0.00 -0.84 0.00 0.00 61.79 60.50 1ion h SER 133 Cb 0.00 0.00 0.05 0.00 0.14 0.00 0.00 62.40 62.59 1ion h SER 133 CO 0.00 0.00 -0.02 -0.83 -1.14 0.00 0.00 176.83 174.84 1ion s GLY 134 N -4.13 1.82 0.00 -3.77 0.00 -1.25 -4.65 107.32 95.35 1ion s GLY 134 Ca 0.06 -1.35 0.03 0.00 0.00 0.00 0.00 44.72 43.47 1ion s GLY 134 CO 0.68 -1.05 0.18 1.18 0.00 0.00 0.00 173.10 174.10 1ion n GLU 135 N -2.38 5.40 -4.17 2.90 1.02 -0.18 -4.91 120.64 118.31 1ion n GLU 135 Ca 0.08 -0.06 -0.11 0.00 -0.02 0.00 0.00 57.16 57.06 1ion n GLU 135 Cb 0.60 -0.69 -0.10 0.00 -0.02 0.00 0.00 31.44 31.23 1ion n GLU 135 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1ion s GLU 136 N -1.23 0.83 0.01 3.49 2.02 -0.74 -1.91 118.70 121.17 1ion s GLU 136 Ca 0.01 -1.31 -0.06 0.00 0.02 0.00 0.00 54.97 53.63 1ion s GLU 136 Cb 0.03 -0.23 -0.00 0.00 0.10 0.00 0.00 34.13 34.02 1ion s GLU 136 CO 0.13 -0.01 0.10 0.00 0.02 0.00 0.00 175.26 175.50 1ion s ALA 137 N -3.50 -0.22 -0.11 5.21 0.00 -0.38 -1.01 121.76 121.75 1ion s ALA 137 Ca 0.11 -0.24 0.02 0.00 0.00 0.00 0.00 51.96 51.85 1ion s ALA 137 Cb 0.04 0.12 0.01 0.00 0.00 0.00 0.00 23.12 23.30 1ion s ALA 137 CO -0.04 -0.20 -0.17 0.42 0.00 0.00 0.00 175.76 175.77 1ion s ILE 138 N -1.42 1.60 -0.14 0.00 1.01 -0.37 -1.31 121.20 120.57 1ion s ILE 138 Ca -0.15 -0.71 -0.18 0.00 0.00 0.00 0.00 60.65 59.61 1ion s ILE 138 Cb -0.08 -1.45 -0.04 0.00 0.01 0.00 0.00 42.46 40.90 1ion s ILE 138 CO 0.01 0.46 0.50 -0.76 0.00 0.00 0.00 174.94 175.15 1ion s LEU 139 N 0.91 4.24 -0.18 2.97 1.43 -0.65 -1.52 118.68 125.87 1ion s LEU 139 Ca -0.08 0.79 -0.05 0.00 -1.03 0.00 0.00 54.13 53.76 1ion s LEU 139 Cb -0.15 -2.72 -0.03 0.00 0.03 0.00 0.00 46.19 43.32 1ion s LEU 139 CO -0.01 -0.06 0.01 -0.69 0.23 0.00 0.00 176.35 175.83 1ion s VAL 140 N 0.96 4.17 0.10 -1.59 1.01 0.14 -0.34 120.40 124.84 1ion s VAL 140 Ca 0.26 -0.25 -0.01 0.00 0.00 0.00 0.00 61.98 61.98 1ion s VAL 140 Cb -0.15 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.32 1ion s VAL 140 CO 0.10 0.46 0.01 0.42 0.00 0.00 0.00 175.10 176.09 1ion s THR 141 N 0.61 0.22 0.29 3.92 -4.23 -0.63 -4.46 115.64 111.36 1ion s THR 141 Ca -0.00 -1.87 0.08 0.00 -1.18 0.00 0.00 61.69 58.71 1ion s THR 141 Cb -0.14 -1.80 -0.03 0.00 1.34 0.00 0.00 72.50 71.86 1ion s THR 141 CO 0.02 -0.72 0.20 0.20 -0.54 0.00 0.00 174.62 173.78 1ion s ASN 142 N -3.00 5.21 0.00 3.99 0.02 -1.26 -0.03 114.94 119.87 1ion s ASN 142 Ca 0.16 -0.45 -0.03 0.00 -1.02 0.00 0.00 52.86 51.52 1ion s ASN 142 Cb 0.08 -1.10 -0.14 0.00 0.02 0.00 0.00 41.25 40.11 1ion s ASN 142 CO -0.04 -0.18 2.42 -2.65 0.02 0.00 0.00 177.10 176.67 1ion n PRO 143 N -1.21 1.26 -4.20 -0.60 -0.02 -1.26 -4.42 135.00 124.56 1ion n PRO 143 Ca -0.05 -0.52 -0.24 0.00 -2.02 0.00 0.00 63.50 60.67 1ion n PRO 143 Cb 0.59 -1.66 -0.17 0.00 -0.02 0.00 0.00 33.50 32.25 1ion n PRO 143 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 1ion s GLU 144 N 1.24 1.30 0.29 -0.52 -6.30 -1.26 -1.43 118.70 112.02 1ion s GLU 144 Ca 0.35 -0.23 0.00 0.00 -2.50 0.00 0.00 54.97 52.59 1ion s GLU 144 Cb 0.17 -1.25 0.70 0.00 0.00 0.00 0.00 34.13 33.74 1ion s GLU 144 CO 0.00 -0.12 1.60 0.97 0.02 0.00 0.00 175.26 177.73 1ion h ILE 145 N 6.11 0.13 -0.90 -3.70 6.09 -1.95 0.58 117.51 123.88 1ion h ILE 145 Ca -0.31 -0.02 0.03 0.00 -1.37 0.00 0.00 64.86 63.18 1ion h ILE 145 Cb 1.16 0.07 -0.05 0.00 0.47 0.00 0.00 36.82 38.46 1ion h ILE 145 CO 0.43 0.01 0.59 -1.28 -3.07 0.00 0.00 178.15 174.83 1ion h SER 146 N 0.06 0.99 -0.16 2.19 0.87 -1.97 -0.74 113.55 114.80 1ion h SER 146 Ca 0.56 -0.01 -0.03 0.00 -1.23 0.00 0.00 61.79 61.08 1ion h SER 146 Cb 1.13 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.85 1ion h SER 146 CO -0.82 0.69 -0.01 0.00 -0.53 0.00 0.00 176.83 176.16 1ion h LEU 148 N 0.02 -0.40 -0.35 0.00 3.38 -0.85 -0.23 115.31 116.88 1ion h LEU 148 Ca 0.04 0.08 -0.08 0.00 0.09 0.00 0.00 57.88 58.01 1ion h LEU 148 Cb 0.41 0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.34 1ion h LEU 148 CO 0.01 -0.17 -0.10 0.71 0.09 0.00 0.00 178.44 178.98 1ion h THR 149 N -0.15 1.28 -0.59 0.22 1.35 -1.16 -2.71 112.91 111.15 1ion h THR 149 Ca 0.09 -1.18 0.00 0.00 -0.55 0.00 0.00 66.41 64.77 1ion h THR 149 Cb 0.28 1.31 -0.03 0.00 -1.73 0.00 0.00 68.15 67.99 1ion h THR 149 CO -0.22 0.39 0.38 0.44 -0.25 0.00 0.00 175.52 176.26 1ion h ASP 150 N 0.48 0.69 0.00 5.36 3.32 -1.11 -0.32 116.42 124.84 1ion h ASP 150 Ca 0.09 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.11 1ion h ASP 150 Cb 0.62 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.99 1ion h ASP 150 CO 0.04 0.51 0.00 0.41 -1.72 0.00 0.00 179.24 178.48 1ion n THR 151 N -4.43 0.79 0.00 0.35 -1.04 -0.11 -1.91 114.28 107.92 1ion n THR 151 Ca 0.06 -0.05 0.00 0.00 -2.04 0.00 0.00 64.05 62.02 1ion n THR 151 Cb 0.05 -0.92 0.00 0.00 -1.82 0.00 0.00 70.33 67.65 1ion n THR 151 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1ion n LYS 153 N 0.80 0.00 -0.24 -2.82 4.81 -0.13 -0.31 118.16 120.27 1ion n LYS 153 Ca 0.00 0.00 -0.06 0.00 -0.87 0.00 0.00 58.31 57.38 1ion n LYS 153 Cb 0.34 0.00 0.05 0.00 0.02 0.00 0.00 35.03 35.44 1ion n LYS 153 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 1ion h VAL 154 N 0.00 1.22 0.00 3.15 2.07 -1.64 -2.12 116.25 118.92 1ion h VAL 154 Ca 0.00 -0.59 0.00 0.00 0.82 0.00 0.00 66.70 66.93 1ion h VAL 154 Cb 0.00 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 30.13 1ion h VAL 154 CO 0.00 0.25 0.00 0.61 0.02 0.00 0.00 177.57 178.45 1ion n GLY 155 N -1.01 0.00 1.94 2.17 0.00 0.58 -1.60 105.19 107.26 1ion n GLY 155 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1ion n GLY 155 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1ion n VAL 157 N 0.74 0.00 0.16 1.61 0.31 -0.80 -0.76 118.33 119.59 1ion n VAL 157 Ca 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 64.34 64.34 1ion n VAL 157 Cb 0.00 0.00 0.26 0.00 -0.91 0.00 0.00 33.84 33.19 1ion n VAL 157 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 1ion h LEU 158 N 0.00 0.00 -0.39 7.52 3.38 -1.58 -2.41 115.31 121.83 1ion h LEU 158 Ca 0.00 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.88 1ion h LEU 158 Cb 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1ion h LEU 158 CO 0.00 0.50 -0.09 0.50 0.09 0.00 0.00 178.44 179.43 1ion h LYS 159 N 0.00 0.75 0.00 1.13 1.63 -1.14 -1.47 116.57 117.47 1ion h LYS 159 Ca -0.00 -0.29 -0.00 0.00 -0.85 0.00 0.00 60.65 59.51 1ion h LYS 159 Cb 0.88 -0.04 -0.00 0.00 -0.60 0.00 0.00 32.23 32.47 1ion h LYS 159 CO 0.06 0.89 -0.01 0.87 -3.45 0.00 0.00 179.45 177.81 1ion h LYS 160 N 0.56 0.00 -0.01 1.90 1.57 -1.77 -2.34 116.57 116.48 1ion h LYS 160 Ca 0.10 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1ion h LYS 160 Cb 0.61 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.92 1ion h LYS 160 CO 0.04 0.01 -0.15 0.00 -0.57 0.00 0.00 179.45 178.78 1ion n ALA 161 N -2.10 2.87 0.00 3.86 0.00 -0.93 -4.93 120.51 119.28 1ion n ALA 161 Ca -0.00 -0.37 0.00 0.00 0.00 0.00 0.00 53.44 53.07 1ion n ALA 161 Cb 0.28 -1.21 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1ion n ALA 161 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ion n GLY 162 N 1.28 0.86 3.85 0.00 0.00 -0.88 -5.08 105.19 105.21 1ion n GLY 162 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 1ion n GLY 162 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ion s LEU 163 N 0.00 4.23 -0.26 0.99 1.02 -0.58 -4.97 118.68 119.11 1ion s LEU 163 Ca 0.00 1.10 -0.22 0.00 0.02 0.00 0.00 54.13 55.03 1ion s LEU 163 Cb 0.00 -3.59 -0.01 0.00 0.02 0.00 0.00 46.19 42.61 1ion s LEU 163 CO 0.00 -0.02 0.73 0.00 0.02 0.00 0.00 176.35 177.08 1ion s ALA 164 N -1.68 3.62 -0.53 4.21 0.00 -0.80 -4.34 121.76 122.22 1ion s ALA 164 Ca 0.45 -0.32 -0.24 0.00 0.00 0.00 0.00 51.96 51.85 1ion s ALA 164 Cb -0.13 -3.17 0.04 0.00 0.00 0.00 0.00 23.12 19.86 1ion s ALA 164 CO 0.20 -0.91 0.91 0.42 0.00 0.00 0.00 175.76 176.37 1ion s ILE 165 N 2.70 4.45 0.29 0.00 -1.09 -1.26 -1.24 121.20 125.04 1ion s ILE 165 Ca 0.30 0.26 -0.01 0.00 -2.23 0.00 0.00 60.65 58.98 1ion s ILE 165 Cb -0.15 -4.50 0.16 0.00 -1.58 0.00 0.00 42.46 36.39 1ion s ILE 165 CO 0.09 -1.05 1.84 -0.07 -1.23 0.00 0.00 174.94 174.52 1ion h LEU 166 N 10.80 0.75 0.00 2.97 -0.00 -1.59 -3.47 115.31 124.77 1ion h LEU 166 Ca -0.26 -0.13 0.00 0.00 -0.00 0.00 0.00 57.88 57.49 1ion h LEU 166 Cb 1.08 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 41.54 1ion h LEU 166 CO 1.07 0.73 0.00 0.61 -0.00 0.00 0.00 178.44 180.85 1ion n GLY 167 N -0.89 -0.21 3.27 0.83 0.00 -1.26 -4.45 105.19 102.48 1ion n GLY 167 Ca 0.04 -1.37 -0.15 0.00 0.00 0.00 0.00 46.02 44.54 1ion n GLY 167 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1ion s PHE 168 N -2.93 1.34 -0.11 1.61 -0.71 0.49 -1.63 117.98 116.04 1ion s PHE 168 Ca 0.00 -0.86 0.03 0.00 -1.04 0.00 0.00 56.93 55.06 1ion s PHE 168 Cb 0.00 -0.73 0.00 0.00 -1.21 0.00 0.00 43.02 41.08 1ion s PHE 168 CO 0.00 -0.02 -0.23 0.42 -1.34 0.00 0.00 175.22 174.06 1ion s ILE 169 N -3.42 2.15 -0.79 -4.49 1.01 0.54 0.77 121.20 116.97 1ion s ILE 169 Ca 0.22 -0.98 -0.18 0.00 0.00 0.00 0.00 60.65 59.71 1ion s ILE 169 Cb 0.04 -1.83 0.14 0.00 0.01 0.00 0.00 42.46 40.82 1ion s ILE 169 CO 0.04 0.55 0.90 -0.22 0.00 0.00 0.00 174.94 176.21 1ion s LEU 170 N 0.45 5.59 0.34 2.97 2.96 0.65 -1.61 118.68 130.03 1ion s LEU 170 Ca -0.16 -2.00 0.01 0.00 -0.22 0.00 0.00 54.13 51.76 1ion s LEU 170 Cb -0.17 -2.32 -0.03 0.00 0.50 0.00 0.00 46.19 44.16 1ion s LEU 170 CO 0.06 -0.96 0.53 0.21 -1.32 0.00 0.00 176.35 174.87 1ion s ASN 171 N 3.23 6.30 -1.27 3.68 2.47 0.95 -1.16 114.94 129.14 1ion s ASN 171 Ca 0.22 0.42 -0.01 0.00 0.42 0.00 0.00 52.86 53.91 1ion s ASN 171 Cb -0.12 -2.02 0.00 0.00 -1.45 0.00 0.00 41.25 37.66 1ion s ASN 171 CO -0.04 -0.28 0.09 0.54 -3.72 0.00 0.00 177.10 173.69 1ion n ARG 172 N -1.75 -1.67 -2.61 0.43 5.12 -0.70 -3.99 116.66 111.48 1ion n ARG 172 Ca -0.05 0.73 -0.41 0.00 -1.93 0.00 0.00 57.85 56.18 1ion n ARG 172 Cb 0.56 -5.07 -0.04 0.00 -1.16 0.00 0.00 32.46 26.75 1ion n ARG 172 CO 0.00 0.00 0.00 -0.47 -1.93 0.00 0.00 177.63 175.23 1ion s TYR 173 N -2.81 3.64 0.00 -1.55 5.04 -0.78 -3.42 117.35 117.49 1ion s TYR 173 Ca 0.04 1.62 0.00 0.00 -2.44 0.00 0.00 57.07 56.30 1ion s TYR 173 Cb -0.02 -3.20 0.00 0.00 0.35 0.00 0.00 41.96 39.09 1ion s TYR 173 CO 0.05 -0.35 0.00 0.41 -1.34 0.00 0.00 175.55 174.32 1ion n GLY 174 N 2.55 0.86 0.11 8.97 0.00 -1.26 -0.66 105.19 115.76 1ion n GLY 174 Ca 0.05 -0.14 -0.16 0.00 0.00 0.00 0.00 46.02 45.77 1ion n GLY 174 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 1ion h ARG 175 N 1.65 0.26 -4.04 1.61 2.43 -1.91 -3.45 114.38 110.93 1ion h ARG 175 Ca 0.00 -0.44 -0.15 0.00 -0.81 0.00 0.00 59.98 58.58 1ion h ARG 175 Cb 0.00 0.16 -0.19 0.00 -0.42 0.00 0.00 29.97 29.53 1ion h ARG 175 CO 0.00 1.17 -0.68 0.45 -1.51 0.00 0.00 179.97 179.41 1ion s SER 176 N -7.08 0.31 0.00 -3.80 0.15 -1.26 -5.03 113.70 97.00 1ion s SER 176 Ca -0.05 -0.66 0.25 0.00 0.70 0.00 0.00 55.95 56.19 1ion s SER 176 Cb 0.07 0.14 1.25 0.00 -1.71 0.00 0.00 66.02 65.77 1ion s SER 176 CO 0.87 -0.41 1.84 1.21 1.20 0.00 0.00 173.24 177.95 1ion n GLU 177 N 1.06 0.32 -0.08 5.44 4.07 -1.26 -2.01 120.64 128.19 1ion n GLU 177 Ca -0.20 0.05 0.11 0.00 -0.06 0.00 0.00 57.16 57.05 1ion n GLU 177 Cb 0.57 -1.50 0.38 0.00 -0.06 0.00 0.00 31.44 30.83 1ion n GLU 177 CO 0.00 0.00 0.00 -2.13 -0.06 0.00 0.00 177.13 174.94 1ion n ARG 178 N -1.30 1.72 -2.05 5.31 3.00 -1.26 -4.90 116.66 117.18 1ion n ARG 178 Ca 0.11 -1.09 -0.42 0.00 -0.00 0.00 0.00 57.85 56.46 1ion n ARG 178 Cb 0.21 -1.40 -0.03 0.00 0.00 0.00 0.00 32.46 31.24 1ion n ARG 178 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1ion s ASP 179 N -1.57 6.71 0.04 6.15 1.01 -0.85 -4.89 116.67 123.27 1ion s ASP 179 Ca 0.32 2.43 -0.31 0.00 0.71 0.00 0.00 52.55 55.70 1ion s ASP 179 Cb 0.17 -2.58 -0.07 0.00 1.01 0.00 0.00 42.92 41.45 1ion s ASP 179 CO 0.26 -0.76 1.49 -0.63 0.21 0.00 0.00 175.17 175.74 1ion s ILE 180 N 1.60 3.39 0.74 0.77 1.01 -0.52 -4.98 121.20 123.21 1ion s ILE 180 Ca 0.68 0.84 -0.14 0.00 0.00 0.00 0.00 60.65 62.04 1ion s ILE 180 Cb -0.39 -3.54 0.04 0.00 0.01 0.00 0.00 42.46 38.58 1ion s ILE 180 CO 0.30 0.01 1.15 -2.84 0.00 0.00 0.00 174.94 173.56 1ion s PRO 181 N 2.27 2.23 0.18 2.79 0.02 -1.26 -4.75 135.00 136.47 1ion s PRO 181 Ca 0.68 1.51 -0.26 0.00 0.02 0.00 0.00 61.00 62.94 1ion s PRO 181 Cb -0.35 -1.87 0.04 0.00 0.02 0.00 0.00 34.50 32.33 1ion s PRO 181 CO 0.29 -1.72 1.55 -1.35 -0.33 0.00 0.00 177.00 175.45 1ion h PRO 182 N -0.54 -0.10 -0.46 5.54 0.11 -1.98 -0.62 132.00 133.95 1ion h PRO 182 Ca -0.46 0.01 0.07 0.00 0.11 0.00 0.00 66.00 65.72 1ion h PRO 182 Cb 1.26 0.02 -0.06 0.00 0.11 0.00 0.00 31.00 32.34 1ion h PRO 182 CO 0.50 -0.07 0.12 1.49 -0.21 0.00 0.00 178.00 179.84 1ion h GLU 183 N -0.11 0.27 -0.38 1.05 4.81 -1.98 0.56 114.58 118.80 1ion h GLU 183 Ca 0.20 -0.02 -0.05 0.00 -0.13 0.00 0.00 59.36 59.37 1ion h GLU 183 Cb 0.52 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 1ion h GLU 183 CO -0.84 0.18 0.04 0.00 -0.73 0.00 0.00 179.01 177.65 1ion h ALA 184 N 1.33 1.37 -0.21 2.92 0.00 -1.74 -0.24 119.26 122.67 1ion h ALA 184 Ca 0.22 -0.19 -0.17 0.00 0.00 0.00 0.00 54.91 54.77 1ion h ALA 184 Cb 0.26 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1ion h ALA 184 CO -0.26 0.44 -0.55 0.00 0.00 0.00 0.00 179.25 178.89 1ion h ALA 185 N 1.49 0.64 -0.10 0.00 0.00 0.19 -1.99 119.26 119.49 1ion h ALA 185 Ca 0.12 -0.51 -0.08 0.00 0.00 0.00 0.00 54.91 54.44 1ion h ALA 185 Cb 0.30 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1ion h ALA 185 CO 0.01 0.69 -0.32 0.37 0.00 0.00 0.00 179.25 179.99 1ion h GLN 186 N 0.49 0.19 -0.22 0.00 5.75 0.71 -2.99 115.11 119.05 1ion h GLN 186 Ca 0.01 -0.07 -0.07 0.00 -0.15 0.00 0.00 58.65 58.37 1ion h GLN 186 Cb 1.11 -0.01 -0.00 0.00 1.07 0.00 0.00 27.48 29.64 1ion h GLN 186 CO 0.11 0.50 -0.14 -0.44 -2.65 0.00 0.00 178.83 176.20 1ion h ASP 187 N 0.17 0.51 0.00 -0.69 3.32 -0.75 -3.41 116.42 115.56 1ion h ASP 187 Ca 0.02 -0.43 0.00 0.00 0.02 0.00 0.00 57.03 56.64 1ion h ASP 187 Cb 0.66 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 40.07 1ion h ASP 187 CO 0.05 0.83 0.00 0.52 -1.72 0.00 0.00 179.24 178.92 1ion n VAL 188 N -4.49 0.07 -1.42 -1.35 0.31 -0.78 -5.06 118.33 105.62 1ion n VAL 188 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.28 1ion n VAL 188 Cb 0.36 -0.31 0.00 0.00 -0.91 0.00 0.00 33.84 32.98 1ion n VAL 188 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1ion n ASP 190 N 0.65 0.00 -4.42 4.52 5.68 -1.26 -5.04 116.55 116.67 1ion n ASP 190 Ca 0.00 -1.19 -0.22 0.00 -0.50 0.00 0.00 54.79 52.87 1ion n ASP 190 Cb 0.06 -0.04 -0.10 0.00 -1.14 0.00 0.00 41.12 39.90 1ion n ASP 190 CO 0.00 0.00 0.00 0.68 -1.33 0.00 0.00 177.20 176.55 1ion s VAL 191 N 0.00 2.20 0.48 2.12 -7.23 -1.26 -5.12 120.40 111.59 1ion s VAL 191 Ca 0.00 -2.30 -0.24 0.00 -1.81 0.00 0.00 61.98 57.62 1ion s VAL 191 Cb 0.00 -2.19 -0.07 0.00 0.56 0.00 0.00 36.38 34.68 1ion s VAL 191 CO 0.00 -0.45 1.43 -2.84 -0.31 0.00 0.00 175.10 172.93 1ion s PRO 192 N -3.48 3.51 -0.16 4.82 0.02 -1.26 -4.65 135.00 133.81 1ion s PRO 192 Ca 0.26 2.41 -0.29 0.00 0.02 0.00 0.00 61.00 63.40 1ion s PRO 192 Cb -0.04 -2.55 -0.00 0.00 0.02 0.00 0.00 34.50 31.93 1ion s PRO 192 CO 0.12 -0.95 1.03 -1.17 -0.33 0.00 0.00 177.00 175.69 1ion s LEU 193 N -2.96 4.19 0.01 -5.54 0.20 -1.26 -0.38 118.68 112.94 1ion s LEU 193 Ca 0.64 1.47 0.18 0.00 0.69 0.00 0.00 54.13 57.12 1ion s LEU 193 Cb -0.44 -3.55 -0.18 0.00 -0.43 0.00 0.00 46.19 41.59 1ion s LEU 193 CO 0.55 -0.54 0.65 0.18 -0.29 0.00 0.00 176.35 176.89 1ion n LEU 194 N 5.57 0.57 -3.64 -0.68 4.77 0.23 -4.87 117.00 118.96 1ion n LEU 194 Ca 0.10 0.25 -0.03 0.00 -0.03 0.00 0.00 56.01 56.30 1ion n LEU 194 Cb 0.48 0.13 -0.03 0.00 -2.33 0.00 0.00 43.42 41.66 1ion n LEU 194 CO 0.52 0.16 1.14 0.00 -1.33 0.00 0.00 177.39 177.88 1ion s ALA 195 N -2.97 -2.14 -0.26 -1.18 0.00 -1.23 -4.78 121.76 109.19 1ion s ALA 195 Ca -0.05 1.86 -0.01 0.00 0.00 0.00 0.00 51.96 53.76 1ion s ALA 195 Cb 0.09 -0.94 0.03 0.00 0.00 0.00 0.00 23.12 22.31 1ion s ALA 195 CO 0.83 -0.39 -0.05 0.08 0.00 0.00 0.00 175.76 176.22 1ion s VAL 196 N -1.55 2.83 -0.24 0.00 1.01 -1.26 -0.25 120.40 120.94 1ion s VAL 196 Ca 0.10 -1.16 -0.06 0.00 0.00 0.00 0.00 61.98 60.86 1ion s VAL 196 Cb -0.01 -2.49 -0.02 0.00 0.00 0.00 0.00 36.38 33.86 1ion s VAL 196 CO -0.05 0.12 0.02 -0.63 0.00 0.00 0.00 175.10 174.56 1ion s ILE 197 N 1.29 3.90 0.65 2.22 1.01 -0.31 -4.97 121.20 124.99 1ion s ILE 197 Ca -0.02 -0.34 -0.15 0.00 0.00 0.00 0.00 60.65 60.14 1ion s ILE 197 Cb -0.18 -2.82 -0.01 0.00 0.01 0.00 0.00 42.46 39.47 1ion s ILE 197 CO -0.04 0.35 1.10 -2.84 0.00 0.00 0.00 174.94 173.51 1ion s PRO 198 N 1.55 2.91 0.04 2.79 0.02 -1.26 -1.73 135.00 139.32 1ion s PRO 198 Ca 0.06 1.33 -0.30 0.00 0.02 0.00 0.00 61.00 62.11 1ion s PRO 198 Cb -0.15 -1.97 -0.07 0.00 0.02 0.00 0.00 34.50 32.33 1ion s PRO 198 CO 0.01 -1.16 1.52 -2.00 -0.33 0.00 0.00 177.00 175.04 1ion s GLU 199 N -4.13 4.24 -0.16 5.54 2.56 0.17 -4.48 118.70 122.44 1ion s GLU 199 Ca 0.66 2.15 -0.04 0.00 0.00 0.00 0.00 54.97 57.73 1ion s GLU 199 Cb -0.19 -3.57 0.08 0.00 2.00 0.00 0.00 34.13 32.45 1ion s GLU 199 CO 0.41 -0.65 0.26 0.34 -0.56 0.00 0.00 175.26 175.07 1ion s ASP 200 N 2.10 0.60 0.54 -1.70 -1.08 -1.26 -4.91 116.67 110.95 1ion s ASP 200 Ca 0.69 0.35 0.30 0.00 -0.52 0.00 0.00 52.55 53.37 1ion s ASP 200 Cb -0.36 0.66 1.47 0.00 -1.46 0.00 0.00 42.92 43.24 1ion s ASP 200 CO 0.29 -0.27 1.91 -0.65 0.52 0.00 0.00 175.17 176.97 1ion h PRO 201 N 8.28 0.00 -0.89 4.34 0.11 -2.00 0.60 132.00 142.45 1ion h PRO 201 Ca -0.15 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.95 1ion h PRO 201 Cb 1.13 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.19 1ion h PRO 201 CO 0.18 0.00 0.54 0.28 -0.21 0.00 0.00 178.00 178.79 1ion h VAL 202 N 0.00 1.24 -0.92 3.15 2.07 -1.99 0.84 116.25 120.65 1ion h VAL 202 Ca 0.39 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.37 1ion h VAL 202 Cb 1.57 -0.01 -0.04 0.00 -1.52 0.00 0.00 31.29 31.29 1ion h VAL 202 CO -0.00 0.26 0.54 0.40 0.02 0.00 0.00 177.57 178.78 1ion h ILE 203 N 1.22 1.26 -0.53 4.57 2.04 -1.28 -0.73 117.51 124.06 1ion h ILE 203 Ca 0.32 -0.58 -0.09 0.00 1.00 0.00 0.00 64.86 65.50 1ion h ILE 203 Cb -0.06 -0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 35.98 1ion h ILE 203 CO -0.06 0.28 -0.05 -0.09 0.00 0.00 0.00 178.15 178.23 1ion h ARG 204 N 1.27 0.93 -0.60 2.37 9.65 -1.23 -2.09 114.38 124.69 1ion h ARG 204 Ca 0.33 -0.30 -0.05 0.00 -1.10 0.00 0.00 59.98 58.86 1ion h ARG 204 Cb -0.03 -0.08 -0.03 0.00 -1.39 0.00 0.00 29.97 28.44 1ion h ARG 204 CO -0.06 0.95 0.19 0.93 2.80 0.00 0.00 179.97 184.78 1ion h GLU 205 N 0.85 0.93 -0.32 0.20 5.08 -0.37 -1.95 114.58 118.99 1ion h GLU 205 Ca 0.15 -0.20 0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1ion h GLU 205 Cb 0.57 -0.13 -0.04 0.00 0.50 0.00 0.00 28.75 29.65 1ion h GLU 205 CO 0.03 0.83 0.11 0.78 -1.00 0.00 0.00 179.01 179.76 1ion h GLY 206 N 0.85 0.40 0.35 -3.84 0.00 -0.82 0.13 103.07 100.14 1ion h GLY 206 Ca 0.19 -0.06 0.04 0.00 0.00 0.00 0.00 47.33 47.50 1ion h GLY 206 CO -0.01 0.03 -0.23 -0.84 0.00 0.00 0.00 176.54 175.49 1ion h THR 207 N 0.25 0.44 -0.11 4.70 2.02 -1.09 -1.25 112.91 117.87 1ion h THR 207 Ca 0.15 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 67.28 1ion h THR 207 Cb 0.12 0.44 -0.01 0.00 -1.74 0.00 0.00 68.15 66.96 1ion h THR 207 CO -0.15 0.00 -0.14 -0.07 0.37 0.00 0.00 175.52 175.53 1ion h LEU 208 N -0.31 0.17 -0.05 2.58 3.38 -0.81 -2.61 115.31 117.65 1ion h LEU 208 Ca 0.09 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1ion h LEU 208 Cb 0.44 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1ion h LEU 208 CO -0.28 0.33 -0.20 -0.62 0.09 0.00 0.00 178.44 177.77 1ion n GLU 209 N -4.28 0.14 -1.18 1.13 -0.58 0.40 -4.92 120.64 111.35 1ion n GLU 209 Ca -0.01 -0.05 -0.05 0.00 -0.42 0.00 0.00 57.16 56.64 1ion n GLU 209 Cb 0.26 -1.50 -0.02 0.00 -0.57 0.00 0.00 31.44 29.61 1ion n GLU 209 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1ion n GLY 210 N 1.45 0.71 2.69 0.62 0.00 -0.55 -4.88 105.19 105.23 1ion n GLY 210 Ca 0.08 -0.85 -0.27 0.00 0.00 0.00 0.00 46.02 44.98 1ion n GLY 210 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ion s ILE 211 N -2.18 0.31 0.33 -0.61 1.01 -0.71 -2.62 121.20 116.74 1ion s ILE 211 Ca 0.00 -0.44 -0.28 0.00 0.00 0.00 0.00 60.65 59.92 1ion s ILE 211 Cb 0.00 -0.88 -0.12 0.00 0.01 0.00 0.00 42.46 41.46 1ion s ILE 211 CO 0.00 -0.25 1.36 -2.65 0.00 0.00 0.00 174.94 173.40 1ion n PRO 212 N 5.13 2.27 -0.26 2.79 -0.02 -1.26 -4.22 135.00 139.42 1ion n PRO 212 Ca -0.08 0.80 0.13 0.00 -2.02 0.00 0.00 63.50 62.32 1ion n PRO 212 Cb 0.48 -2.43 0.25 0.00 -0.02 0.00 0.00 33.50 31.78 1ion n PRO 212 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ion n ALA 213 N 0.66 0.44 -0.26 3.55 0.00 -1.26 -1.07 120.51 122.56 1ion n ALA 213 Ca 0.05 0.81 0.07 0.00 0.00 0.00 0.00 53.44 54.37 1ion n ALA 213 Cb 0.36 -0.62 0.19 0.00 0.00 0.00 0.00 19.45 19.38 1ion n ALA 213 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1ion h VAL 214 N 0.00 0.37 0.00 0.00 2.07 -1.85 -0.97 116.25 115.87 1ion h VAL 214 Ca 0.48 -0.05 -0.28 0.00 0.82 0.00 0.00 66.70 67.67 1ion h VAL 214 Cb 1.04 0.20 -0.05 0.00 -1.52 0.00 0.00 31.29 30.96 1ion h VAL 214 CO -0.70 0.03 -2.17 1.17 0.02 0.00 0.00 177.57 175.91 1ion n LYS 215 N -5.28 0.67 0.40 1.57 4.81 -0.24 -3.77 118.16 116.32 1ion n LYS 215 Ca 0.15 0.00 -0.20 0.00 -0.87 0.00 0.00 58.31 57.40 1ion n LYS 215 Cb 0.51 -1.57 -0.10 0.00 0.02 0.00 0.00 35.03 33.89 1ion n LYS 215 CO 0.00 0.00 0.00 -0.92 1.17 0.00 0.00 177.40 177.65 1ion h TYR 216 N 0.00 -1.35 -2.59 5.64 -0.00 -0.73 -3.38 116.97 114.57 1ion h TYR 216 Ca -0.39 -0.01 -0.60 0.00 -0.00 0.00 0.00 58.73 57.73 1ion h TYR 216 Cb 1.94 0.49 -0.39 0.00 -0.00 0.00 0.00 36.73 38.77 1ion h TYR 216 CO 0.00 -0.73 -0.86 0.15 -0.00 0.00 0.00 178.16 176.72 1ion s LYS 217 N -5.92 1.23 0.56 1.82 1.02 -0.40 -5.01 119.74 113.04 1ion s LYS 217 Ca -0.19 -2.29 0.29 0.00 0.02 0.00 0.00 55.97 53.81 1ion s LYS 217 Cb 0.03 -1.91 1.46 0.00 -0.52 0.00 0.00 37.83 36.90 1ion s LYS 217 CO 0.60 -1.33 1.90 -1.35 -0.92 0.00 0.00 175.35 174.25 1ion h PRO 218 N 5.82 0.00 0.00 -1.68 0.11 -1.68 -1.82 132.00 132.75 1ion h PRO 218 Ca 0.20 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.31 1ion h PRO 218 Cb 0.88 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.99 1ion h PRO 218 CO 0.44 0.00 -0.74 0.39 -0.21 0.00 0.00 178.00 177.89 1ion n GLU 219 N -3.98 0.12 -0.75 1.05 -0.58 -1.26 -4.40 120.64 110.85 1ion n GLU 219 Ca 0.12 0.01 -0.29 0.00 -0.42 0.00 0.00 57.16 56.58 1ion n GLU 219 Cb 0.78 -1.55 0.21 0.00 -0.57 0.00 0.00 31.44 30.31 1ion n GLU 219 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1ion s SER 220 N -3.42 1.79 0.36 1.62 1.04 -0.68 -4.83 113.70 109.58 1ion s SER 220 Ca 0.08 1.56 0.19 0.00 0.48 0.00 0.00 55.95 58.26 1ion s SER 220 Cb 0.16 -2.25 0.27 0.00 0.10 0.00 0.00 66.02 64.30 1ion s SER 220 CO 0.76 -3.70 1.55 0.11 0.98 0.00 0.00 173.24 172.94 1ion h LYS 221 N -2.28 0.00 -0.13 4.02 1.57 -1.92 -2.12 116.57 115.70 1ion h LYS 221 Ca -0.56 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.15 1ion h LYS 221 Cb 1.32 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.63 1ion h LYS 221 CO 0.51 0.26 -0.16 0.78 -0.57 0.00 0.00 179.45 180.27 1ion h GLY 222 N 3.57 0.37 0.86 3.86 0.00 -1.91 -1.91 103.07 107.90 1ion h GLY 222 Ca -0.00 -0.39 -0.00 0.00 0.00 0.00 0.00 47.33 46.93 1ion h GLY 222 CO 0.03 0.36 0.02 0.00 0.00 0.00 0.00 176.54 176.95 1ion h ALA 223 N 0.58 0.08 -0.97 3.60 0.00 -1.78 -2.48 119.26 118.29 1ion h ALA 223 Ca 0.02 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.91 1ion h ALA 223 Cb 0.71 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.40 1ion h ALA 223 CO 0.04 -0.34 0.62 1.96 0.00 0.00 0.00 179.25 181.53 1ion h GLN 224 N -0.06 1.05 -0.57 0.00 7.50 -1.42 0.67 115.11 122.29 1ion h GLN 224 Ca 0.02 -0.06 -0.06 0.00 0.50 0.00 0.00 58.65 59.04 1ion h GLN 224 Cb 0.16 -0.24 -0.02 0.00 0.05 0.00 0.00 27.48 27.43 1ion h GLN 224 CO -0.00 0.70 0.11 0.00 -1.50 0.00 0.00 178.83 178.14 1ion h ALA 225 N 1.46 0.75 -0.08 3.87 0.00 -1.17 -1.53 119.26 122.57 1ion h ALA 225 Ca 0.43 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 54.98 1ion h ALA 225 Cb 0.24 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1ion h ALA 225 CO -0.19 0.48 -0.49 0.74 0.00 0.00 0.00 179.25 179.79 1ion h PHE 226 N 0.83 0.23 -0.44 0.00 0.04 -0.86 -1.85 116.94 114.89 1ion h PHE 226 Ca 0.18 -0.07 -0.09 0.00 2.80 0.00 0.00 57.97 60.78 1ion h PHE 226 Cb 0.39 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 38.48 1ion h PHE 226 CO 0.03 0.65 -0.09 0.82 -0.60 0.00 0.00 178.31 179.11 1ion h ILE 227 N 0.15 1.27 -0.70 -0.55 2.04 -0.60 -0.53 117.51 118.59 1ion h ILE 227 Ca 0.01 -1.20 -0.03 0.00 1.00 0.00 0.00 64.86 64.64 1ion h ILE 227 Cb 0.92 1.14 -0.03 0.00 -0.74 0.00 0.00 36.82 38.12 1ion h ILE 227 CO 0.07 0.41 0.32 0.11 0.00 0.00 0.00 178.15 179.06 1ion h LYS 228 N 0.67 1.02 -0.58 2.37 1.57 -1.15 -0.28 116.57 120.19 1ion h LYS 228 Ca 0.11 -0.16 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 1ion h LYS 228 Cb 0.63 -0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.73 1ion h LYS 228 CO 0.04 0.81 0.30 1.25 -0.57 0.00 0.00 179.45 181.29 1ion h LEU 229 N 0.98 0.74 -0.77 2.94 5.85 -1.14 -1.30 115.31 122.62 1ion h LEU 229 Ca 0.24 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.83 1ion h LEU 229 Cb 0.14 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 40.95 1ion h LEU 229 CO -0.03 0.64 0.40 0.00 -0.34 0.00 0.00 178.44 179.12 1ion h ALA 230 N 1.13 0.99 -0.49 1.25 0.00 -0.55 0.24 119.26 121.84 1ion h ALA 230 Ca 0.20 -0.13 0.02 0.00 0.00 0.00 0.00 54.91 55.00 1ion h ALA 230 Cb 0.08 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1ion h ALA 230 CO -0.03 0.52 0.29 0.93 0.00 0.00 0.00 179.25 180.96 1ion h GLU 231 N 1.07 0.56 0.38 0.00 4.39 -0.66 -0.75 114.58 119.57 1ion h GLU 231 Ca 0.27 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.92 1ion h GLU 231 Cb 0.07 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 28.60 1ion h GLU 231 CO -0.04 0.37 -0.18 0.93 -1.16 0.00 0.00 179.01 178.93 1ion h GLU 232 N 0.58 -0.49 -0.60 2.33 5.08 -0.54 -3.17 114.58 117.76 1ion h GLU 232 Ca 0.20 0.03 0.10 0.00 -1.00 0.00 0.00 59.36 58.69 1ion h GLU 232 Cb 0.02 0.11 -0.08 0.00 0.50 0.00 0.00 28.75 29.31 1ion h GLU 232 CO -0.09 -0.20 0.20 0.28 -1.00 0.00 0.00 179.01 178.19 1ion h VAL 233 N -0.76 0.73 -0.17 3.13 2.07 -0.48 -3.29 116.25 117.48 1ion h VAL 233 Ca -0.05 -0.12 -0.33 0.00 0.82 0.00 0.00 66.70 67.02 1ion h VAL 233 Cb 0.52 0.34 0.03 0.00 -1.52 0.00 0.00 31.29 30.65 1ion h VAL 233 CO 0.09 0.07 0.98 -0.67 0.02 0.00 0.00 177.57 178.05 1ion n ASP 234 N -5.04 2.01 0.00 0.57 -0.08 -0.29 -4.20 116.55 109.52 1ion n ASP 234 Ca 0.09 -2.59 0.00 0.00 -1.51 0.00 0.00 54.79 50.78 1ion n ASP 234 Cb 0.29 -1.40 0.00 0.00 2.34 0.00 0.00 41.12 42.35 1ion n ASP 234 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1ion n LYS 235 N 7.97 3.76 -3.28 -0.67 4.76 -1.24 -4.77 118.16 124.68 1ion n LYS 235 Ca 0.45 0.00 -0.35 0.00 -2.87 0.00 0.00 58.31 55.53 1ion n LYS 235 Cb 0.45 -0.66 -0.04 0.00 -1.84 0.00 0.00 35.03 32.94 1ion n LYS 235 CO 0.00 0.00 0.00 -0.11 -1.37 0.00 0.00 177.40 175.92 1ion n LEU 236 N -1.08 4.99 0.00 -0.35 7.94 -1.26 -3.83 117.00 123.41 1ion n LEU 236 Ca 0.00 -5.30 0.00 0.00 -1.11 0.00 0.00 56.01 49.60 1ion n LEU 236 Cb 0.00 -1.00 0.00 0.00 0.53 0.00 0.00 43.42 42.95 1ion n LEU 236 CO 0.00 1.82 0.00 0.00 -1.11 0.00 0.00 177.39 178.10 1ion n ALA 237 N 1.28 0.00 -0.18 1.96 0.00 -1.26 -4.88 120.51 117.43 1ion n ALA 237 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.71 1ion n ALA 237 Cb 0.37 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.82 1ion n ALA 237 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ion n GLY 238 N 0.00 -0.14 0.35 0.00 0.00 -1.25 -4.13 105.19 100.02 1ion n GLY 238 Ca 0.00 0.15 0.07 0.00 0.00 0.00 0.00 46.02 46.23 1ion n GLY 238 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 1ion h ILE 239 N 0.00 0.01 -6.71 -0.61 3.07 -1.98 -3.43 117.51 107.86 1ion h ILE 239 Ca 0.00 0.00 -0.54 0.00 1.55 0.00 0.00 64.86 65.87 1ion h ILE 239 Cb 0.00 0.17 -0.16 0.00 -0.27 0.00 0.00 36.82 36.57 1ion h ILE 239 CO 0.00 0.00 -0.87 0.29 -1.05 0.00 0.00 178.15 176.52 1ion n LYS 240 N -2.69 -2.88 -4.48 0.16 4.76 -1.26 -4.86 118.16 106.91 1ion n LYS 240 Ca 0.02 0.34 -0.25 0.00 -2.87 0.00 0.00 58.31 55.55 1ion n LYS 240 Cb 0.89 -4.70 -0.10 0.00 -1.84 0.00 0.00 35.03 29.29 1ion n LYS 240 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1ion s ALA 241 N -3.67 2.97 0.00 7.82 0.00 -1.26 -4.84 121.76 122.78 1ion s ALA 241 Ca 0.38 -2.02 0.00 0.00 0.00 0.00 0.00 51.96 50.32 1ion s ALA 241 Cb -0.21 -0.17 0.00 0.00 0.00 0.00 0.00 23.12 22.74 1ion s ALA 241 CO 0.92 0.12 0.00 1.17 0.00 0.00 0.00 175.76 177.97 1ion n LYS 242 N -0.80 0.49 0.00 0.00 4.81 -1.26 -4.52 118.16 116.88 1ion n LYS 242 Ca -0.05 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 1ion n LYS 242 Cb 0.63 -0.04 0.00 0.00 0.02 0.00 0.00 35.03 35.63 1ion n LYS 242 CO 0.00 0.00 0.00 1.51 1.17 0.00 0.00 177.40 180.08