#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jaq s LYS 2 N 0.00 2.90 -0.28 2.12 -0.14 -1.26 -1.51 119.74 121.57 2jaq s LYS 2 Ca 0.00 -1.01 -0.06 0.00 -1.36 0.00 0.00 55.97 53.55 2jaq s LYS 2 Cb 0.00 -3.53 0.01 0.00 -1.68 0.00 0.00 37.83 32.63 2jaq s LYS 2 CO 0.00 -0.58 0.05 0.42 -0.76 0.00 0.00 175.35 174.47 2jaq s ILE 3 N 1.50 3.73 -0.16 2.17 1.01 0.17 -0.78 121.20 128.83 2jaq s ILE 3 Ca 0.01 -0.74 -0.13 0.00 0.00 0.00 0.00 60.65 59.79 2jaq s ILE 3 Cb -0.18 -2.91 -0.05 0.00 0.01 0.00 0.00 42.46 39.33 2jaq s ILE 3 CO 0.04 0.12 0.28 0.00 0.00 0.00 0.00 174.94 175.38 2jaq s ALA 4 N 1.47 3.61 -0.25 9.38 0.00 -0.23 0.75 121.76 136.49 2jaq s ALA 4 Ca 0.02 -0.47 -0.06 0.00 0.00 0.00 0.00 51.96 51.46 2jaq s ALA 4 Cb -0.17 -2.36 -0.01 0.00 0.00 0.00 0.00 23.12 20.58 2jaq s ALA 4 CO 0.01 0.12 0.02 0.42 0.00 0.00 0.00 175.76 176.33 2jaq s ILE 5 N 0.39 3.78 -0.07 0.00 -1.09 0.16 0.62 121.20 124.99 2jaq s ILE 5 Ca 0.16 -0.49 0.03 0.00 -2.23 0.00 0.00 60.65 58.12 2jaq s ILE 5 Cb -0.13 -2.82 0.01 0.00 -1.58 0.00 0.00 42.46 37.94 2jaq s ILE 5 CO 0.04 0.29 -0.15 0.12 -1.23 0.00 0.00 174.94 174.00 2jaq s PHE 6 N 1.52 1.73 0.00 3.97 5.36 0.11 -1.44 117.98 129.22 2jaq s PHE 6 Ca 0.05 -0.64 0.00 0.00 -0.96 0.00 0.00 56.93 55.37 2jaq s PHE 6 Cb -0.15 -1.22 0.00 0.00 -0.34 0.00 0.00 43.02 41.31 2jaq s PHE 6 CO 0.00 -0.30 0.00 0.41 -1.46 0.00 0.00 175.22 173.88 2jaq n GLY 7 N 3.67 2.40 3.61 13.12 0.00 -1.26 -0.84 105.19 125.88 2jaq n GLY 7 Ca -0.21 -0.88 -0.29 0.00 0.00 0.00 0.00 46.02 44.63 2jaq n GLY 7 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 2jaq s THR 8 N -2.00 1.77 0.07 2.61 -1.32 -1.26 -4.88 115.64 110.63 2jaq s THR 8 Ca 0.00 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.18 2jaq s THR 8 Cb 0.00 -2.45 -0.09 0.00 -1.51 0.00 0.00 72.50 68.45 2jaq s THR 8 CO 0.00 0.00 1.84 -0.69 -2.21 0.00 0.00 174.62 173.56 2jaq s VAL 9 N -2.93 2.89 0.00 5.08 1.01 -1.26 -2.06 120.40 123.13 2jaq s VAL 9 Ca 0.68 0.17 0.00 0.00 0.00 0.00 0.00 61.98 62.84 2jaq s VAL 9 Cb -0.14 -3.11 0.00 0.00 0.00 0.00 0.00 36.38 33.13 2jaq s VAL 9 CO 0.57 -0.01 0.00 0.61 0.00 0.00 0.00 175.10 176.28 2jaq n GLY 10 N 4.30 0.75 0.24 4.51 0.00 -1.26 -4.72 105.19 109.01 2jaq n GLY 10 Ca 0.18 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.30 2jaq n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2jaq h ALA 11 N 0.00 1.20 0.00 4.61 0.00 -1.74 -3.40 119.26 119.93 2jaq h ALA 11 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2jaq h ALA 11 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2jaq h ALA 11 CO 0.00 0.24 0.00 0.41 0.00 0.00 0.00 179.25 179.90 2jaq n GLY 12 N -0.36 1.50 0.24 0.00 0.00 -1.26 -4.92 105.19 100.39 2jaq n GLY 12 Ca -0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 46.02 45.87 2jaq n GLY 12 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2jaq h LYS 13 N 0.00 0.67 -0.02 1.61 1.57 -1.91 -0.97 116.57 117.52 2jaq h LYS 13 Ca 0.00 -0.04 -0.20 0.00 -1.87 0.00 0.00 60.65 58.54 2jaq h LYS 13 Cb 0.07 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.22 2jaq h LYS 13 CO 0.00 0.44 -0.84 0.66 -0.57 0.00 0.00 179.45 179.14 2jaq h SER 14 N 0.69 0.37 0.20 0.86 4.64 -1.96 0.36 113.55 118.71 2jaq h SER 14 Ca 0.26 -0.28 -0.01 0.00 -0.47 0.00 0.00 61.79 61.30 2jaq h SER 14 Cb 0.10 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 62.08 2jaq h SER 14 CO -0.14 1.06 -0.10 0.74 -0.87 0.00 0.00 176.83 177.52 2jaq h THR 15 N 0.17 0.84 -0.33 2.95 2.02 -1.95 -1.75 112.91 114.86 2jaq h THR 15 Ca -0.05 -0.20 0.03 0.00 0.77 0.00 0.00 66.41 66.96 2jaq h THR 15 Cb 1.45 0.96 -0.03 0.00 -1.74 0.00 0.00 68.15 68.79 2jaq h THR 15 CO 0.14 0.05 0.14 0.40 0.37 0.00 0.00 175.52 176.61 2jaq h ILE 16 N -0.37 0.95 -0.36 3.11 1.08 -1.12 -1.49 117.51 119.31 2jaq h ILE 16 Ca -0.03 -0.10 0.08 0.00 -0.39 0.00 0.00 64.86 64.42 2jaq h ILE 16 Cb 0.29 0.62 -0.08 0.00 -3.07 0.00 0.00 36.82 34.58 2jaq h ILE 16 CO 0.05 0.05 -0.20 0.28 -0.69 0.00 0.00 178.15 177.64 2jaq h SER 17 N 0.30 -0.66 -0.46 1.72 0.02 -0.90 -0.17 113.55 113.40 2jaq h SER 17 Ca 0.14 0.15 0.03 0.00 -0.84 0.00 0.00 61.79 61.27 2jaq h SER 17 Cb 0.09 0.35 -0.04 0.00 0.14 0.00 0.00 62.40 62.94 2jaq h SER 17 CO -0.12 -0.23 0.25 0.00 -1.14 0.00 0.00 176.83 175.59 2jaq h ALA 18 N 1.09 0.59 -0.86 3.77 0.00 -1.03 0.11 119.26 122.93 2jaq h ALA 18 Ca 0.18 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 2jaq h ALA 18 Cb 0.42 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 2jaq h ALA 18 CO -0.45 -0.09 0.48 0.93 0.00 0.00 0.00 179.25 180.12 2jaq h GLU 19 N 0.49 1.19 -0.33 0.00 4.39 -0.81 -0.70 114.58 118.80 2jaq h GLU 19 Ca 0.20 -0.13 -0.15 0.00 0.34 0.00 0.00 59.36 59.62 2jaq h GLU 19 Cb 0.07 -0.24 -0.01 0.00 -0.10 0.00 0.00 28.75 28.48 2jaq h GLU 19 CO -0.12 0.86 -0.38 0.82 -1.16 0.00 0.00 179.01 179.03 2jaq h ILE 20 N 1.19 1.28 -0.37 3.13 2.04 -0.54 -2.98 117.51 121.26 2jaq h ILE 20 Ca 0.30 -1.54 0.02 0.00 1.00 0.00 0.00 64.86 64.63 2jaq h ILE 20 Cb 0.01 1.43 -0.03 0.00 -0.74 0.00 0.00 36.82 37.49 2jaq h ILE 20 CO -0.05 0.51 0.22 -1.28 0.00 0.00 0.00 178.15 177.54 2jaq h SER 21 N 0.65 0.35 -0.95 1.72 0.87 -0.34 -0.83 113.55 115.02 2jaq h SER 21 Ca 0.06 0.00 0.13 0.00 -1.23 0.00 0.00 61.79 60.75 2jaq h SER 21 Cb 0.93 -0.07 -0.09 0.00 -0.44 0.00 0.00 62.40 62.73 2jaq h SER 21 CO 0.09 0.26 0.57 0.11 -0.53 0.00 0.00 176.83 177.32 2jaq h LYS 22 N 0.44 0.84 0.05 2.24 1.57 -1.08 0.80 116.57 121.43 2jaq h LYS 22 Ca 0.15 -0.05 -0.26 0.00 -1.87 0.00 0.00 60.65 58.62 2jaq h LYS 22 Cb 0.01 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.11 2jaq h LYS 22 CO -0.07 0.55 -1.29 0.87 -0.57 0.00 0.00 179.45 178.94 2jaq h LYS 23 N 0.86 0.10 0.00 3.15 1.57 -1.31 -3.38 116.57 117.57 2jaq h LYS 23 Ca 0.49 -0.17 0.00 0.00 -1.87 0.00 0.00 60.65 59.09 2jaq h LYS 23 Cb 0.56 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.93 2jaq h LYS 23 CO -0.30 0.97 -1.54 1.28 -0.57 0.00 0.00 179.45 179.29 2jaq n LEU 24 N -3.35 0.08 -0.05 2.94 4.77 -0.35 -5.00 117.00 116.03 2jaq n LEU 24 Ca -0.08 -0.06 -0.01 0.00 -0.03 0.00 0.00 56.01 55.83 2jaq n LEU 24 Cb 1.00 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 42.08 2jaq n LEU 24 CO 0.48 0.02 -0.01 0.61 -1.33 0.00 0.00 177.39 177.17 2jaq n GLY 25 N 1.64 0.45 3.83 -0.72 0.00 0.28 -5.03 105.19 105.63 2jaq n GLY 25 Ca -0.02 -0.79 -0.33 0.00 0.00 0.00 0.00 46.02 44.88 2jaq n GLY 25 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2jaq s TYR 26 N -2.01 3.33 0.37 1.61 2.02 -1.22 -5.03 117.35 116.42 2jaq s TYR 26 Ca 0.00 1.49 -0.27 0.00 -0.37 0.00 0.00 57.07 57.91 2jaq s TYR 26 Cb 0.00 -2.76 -0.10 0.00 -0.40 0.00 0.00 41.96 38.71 2jaq s TYR 26 CO 0.00 -0.06 1.33 -2.00 -1.57 0.00 0.00 175.55 173.24 2jaq s GLU 27 N -3.17 4.15 -0.23 -0.62 2.12 -1.26 -4.70 118.70 115.00 2jaq s GLU 27 Ca 0.60 2.23 -0.08 0.00 0.36 0.00 0.00 54.97 58.08 2jaq s GLU 27 Cb -0.09 -2.92 -0.04 0.00 0.26 0.00 0.00 34.13 31.34 2jaq s GLU 27 CO 0.15 -0.36 0.09 0.42 -0.54 0.00 0.00 175.26 175.02 2jaq s ILE 28 N -1.19 4.69 -0.65 -3.70 1.01 -1.26 -1.59 121.20 118.51 2jaq s ILE 28 Ca 0.53 -0.05 -0.26 0.00 0.00 0.00 0.00 60.65 60.87 2jaq s ILE 28 Cb -0.40 -3.17 0.04 0.00 0.01 0.00 0.00 42.46 38.94 2jaq s ILE 28 CO 0.52 0.37 1.12 -0.36 0.00 0.00 0.00 174.94 176.59 2jaq s PHE 29 N 1.17 2.55 0.13 3.97 2.99 0.24 -4.97 117.98 124.06 2jaq s PHE 29 Ca 0.05 -0.06 0.08 0.00 0.00 0.00 0.00 56.93 57.00 2jaq s PHE 29 Cb -0.14 -4.41 -0.04 0.00 0.00 0.00 0.00 43.02 38.43 2jaq s PHE 29 CO 0.04 -1.72 -0.09 0.15 -0.00 0.00 0.00 175.22 173.59 2jaq s LYS 30 N 4.82 2.12 -0.43 0.44 1.02 -1.26 -0.92 119.74 125.53 2jaq s LYS 30 Ca 0.33 -1.11 0.02 0.00 0.02 0.00 0.00 55.97 55.23 2jaq s LYS 30 Cb -0.11 -2.26 0.12 0.00 -0.52 0.00 0.00 37.83 35.05 2jaq s LYS 30 CO 0.17 0.48 0.17 -2.00 -0.92 0.00 0.00 175.35 173.25 2jaq s GLU 31 N -2.47 1.80 0.13 1.68 2.56 -1.26 -5.05 118.70 116.08 2jaq s GLU 31 Ca 0.23 -2.14 -0.31 0.00 0.00 0.00 0.00 54.97 52.74 2jaq s GLU 31 Cb -0.10 -3.35 -0.09 0.00 2.00 0.00 0.00 34.13 32.59 2jaq s GLU 31 CO 0.15 -1.03 1.63 -2.14 -0.56 0.00 0.00 175.26 173.30 2jaq s PRO 32 N 0.51 4.20 0.48 4.30 0.02 -1.26 -4.89 135.00 138.36 2jaq s PRO 32 Ca 0.13 2.38 0.23 0.00 0.02 0.00 0.00 61.00 63.76 2jaq s PRO 32 Cb -0.22 -3.35 1.23 0.00 0.02 0.00 0.00 34.50 32.19 2jaq s PRO 32 CO -0.05 -0.68 2.00 -0.24 -0.33 0.00 0.00 177.00 177.70 2jaq h VAL 33 N 4.35 0.73 0.00 3.83 3.04 -1.98 -2.73 116.25 123.49 2jaq h VAL 33 Ca -0.43 -0.72 -0.01 0.00 -1.01 0.00 0.00 66.70 64.54 2jaq h VAL 33 Cb 1.20 1.44 -0.00 0.00 -2.01 0.00 0.00 31.29 31.92 2jaq h VAL 33 CO 0.92 0.17 -0.03 -0.33 -1.01 0.00 0.00 177.57 177.30 2jaq h GLU 34 N 0.00 0.00 -0.02 4.17 3.07 -2.05 -2.77 114.58 116.99 2jaq h GLU 34 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2jaq h GLU 34 Cb 0.43 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.34 2jaq h GLU 34 CO 0.02 0.03 -0.15 0.39 -1.40 0.00 0.00 179.01 177.90 2jaq n GLU 35 N -3.12 1.49 -2.75 2.33 1.02 -1.03 -4.86 120.64 113.72 2jaq n GLU 35 Ca 0.02 -1.03 -0.43 0.00 -0.02 0.00 0.00 57.16 55.69 2jaq n GLU 35 Cb 0.41 -1.48 -0.03 0.00 -0.02 0.00 0.00 31.44 30.32 2jaq n GLU 35 CO 0.00 0.00 0.00 1.21 1.18 0.00 0.00 177.13 179.52 2jaq s ASN 36 N -2.22 6.49 0.16 1.62 3.84 -1.05 -4.92 114.94 118.86 2jaq s ASN 36 Ca 0.29 0.11 0.18 0.00 0.21 0.00 0.00 52.86 53.65 2jaq s ASN 36 Cb 0.20 -2.48 0.80 0.00 -0.55 0.00 0.00 41.25 39.21 2jaq s ASN 36 CO 0.42 -1.18 1.56 -0.81 -2.79 0.00 0.00 177.10 174.31 2jaq n PRO 37 N 7.52 0.11 0.02 0.43 -0.04 -1.26 -2.41 135.00 139.36 2jaq n PRO 37 Ca 0.07 0.39 0.11 0.00 -0.04 0.00 0.00 63.50 64.03 2jaq n PRO 37 Cb 0.48 -1.72 -0.11 0.00 -0.04 0.00 0.00 33.50 32.11 2jaq n PRO 37 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2jaq n TYR 38 N -1.93 0.24 -0.22 0.54 4.02 -1.26 -4.63 117.16 113.92 2jaq n TYR 38 Ca 0.02 0.07 -0.04 0.00 -0.01 0.00 0.00 57.90 57.93 2jaq n TYR 38 Cb 0.17 -0.55 0.06 0.00 -0.02 0.00 0.00 39.34 38.99 2jaq n TYR 38 CO 0.00 0.00 0.00 0.35 -1.01 0.00 0.00 176.86 176.20 2jaq h PHE 39 N 0.00 0.72 -0.91 -0.72 3.57 -1.79 -0.83 116.94 116.98 2jaq h PHE 39 Ca 0.00 0.02 0.18 0.00 3.53 0.00 0.00 57.97 61.70 2jaq h PHE 39 Cb 0.93 -0.24 -0.07 0.00 2.79 0.00 0.00 35.95 39.36 2jaq h PHE 39 CO 0.00 0.42 0.59 1.49 -2.23 0.00 0.00 178.31 178.58 2jaq h GLU 40 N 0.76 0.51 0.00 1.11 4.81 -1.82 -2.84 114.58 117.11 2jaq h GLU 40 Ca 0.25 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.45 2jaq h GLU 40 Cb 0.01 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.27 2jaq h GLU 40 CO -0.10 0.34 -0.79 1.04 -0.73 0.00 0.00 179.01 178.78 2jaq n GLN 41 N -4.55 2.36 0.00 1.92 1.13 -1.02 -4.74 117.38 112.48 2jaq n GLN 41 Ca 0.19 -0.02 -0.13 0.00 -1.94 0.00 0.00 57.00 55.10 2jaq n GLN 41 Cb 0.62 -1.14 -0.07 0.00 0.11 0.00 0.00 30.24 29.76 2jaq n GLN 41 CO 0.00 0.00 0.00 -0.92 -1.44 0.00 0.00 177.06 174.70 2jaq h TYR 42 N 0.00 -1.28 0.00 1.08 3.20 -0.90 -2.89 116.97 116.18 2jaq h TYR 42 Ca 0.00 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.92 2jaq h TYR 42 Cb 0.36 0.58 0.00 0.00 1.54 0.00 0.00 36.73 39.20 2jaq h TYR 42 CO 0.00 -0.49 0.00 1.88 -1.64 0.00 0.00 178.16 177.91 2jaq h TYR 43 N -0.52 0.00 -0.80 -3.82 -1.99 -1.85 -3.17 116.97 104.82 2jaq h TYR 43 Ca 0.07 0.00 -0.03 0.00 2.00 0.00 0.00 58.73 60.77 2jaq h TYR 43 Cb 0.64 0.00 -0.04 0.00 2.00 0.00 0.00 36.73 39.34 2jaq h TYR 43 CO -0.50 0.00 0.40 0.87 -0.00 0.00 0.00 178.16 178.93 2jaq h LYS 44 N 0.00 1.14 -2.09 4.88 1.57 -1.81 -3.40 116.57 116.86 2jaq h LYS 44 Ca 0.00 -0.16 -0.34 0.00 -1.87 0.00 0.00 60.65 58.28 2jaq h LYS 44 Cb 0.81 -0.21 -0.33 0.00 0.08 0.00 0.00 32.23 32.59 2jaq h LYS 44 CO 0.00 0.87 -0.65 0.34 -0.57 0.00 0.00 179.45 179.44 2jaq s ASP 45 N -6.20 1.53 0.10 0.86 2.15 -1.20 -5.04 116.67 108.86 2jaq s ASP 45 Ca -0.13 -1.02 -0.20 0.00 0.43 0.00 0.00 52.55 51.63 2jaq s ASP 45 Cb 0.16 0.52 -0.09 0.00 -0.30 0.00 0.00 42.92 43.20 2jaq s ASP 45 CO 0.82 -0.35 1.66 -0.07 -0.17 0.00 0.00 175.17 177.06 2jaq h LEU 46 N 7.88 0.25 -0.88 -1.34 3.38 -1.76 -1.68 115.31 121.15 2jaq h LEU 46 Ca -0.07 -0.13 0.23 0.00 0.09 0.00 0.00 57.88 58.00 2jaq h LEU 46 Cb 1.07 -0.06 -0.14 0.00 0.09 0.00 0.00 40.66 41.62 2jaq h LEU 46 CO 0.29 0.31 0.29 0.11 0.09 0.00 0.00 178.44 179.54 2jaq h LYS 47 N 0.17 0.25 0.11 1.13 1.57 -1.91 0.20 116.57 118.09 2jaq h LYS 47 Ca 0.06 -0.02 -0.27 0.00 -1.87 0.00 0.00 60.65 58.56 2jaq h LYS 47 Cb 0.13 -0.06 0.01 0.00 0.08 0.00 0.00 32.23 32.39 2jaq h LYS 47 CO -0.01 0.17 -1.20 -0.22 -0.57 0.00 0.00 179.45 177.62 2jaq h LYS 48 N 0.26 0.36 0.00 3.15 3.64 -1.80 -3.41 116.57 118.78 2jaq h LYS 48 Ca 0.56 -0.54 -0.29 0.00 -1.27 0.00 0.00 60.65 59.10 2jaq h LYS 48 Cb 1.12 0.19 -0.05 0.00 -0.41 0.00 0.00 32.23 33.07 2jaq h LYS 48 CO -0.61 1.23 -2.30 2.41 -2.27 0.00 0.00 179.45 177.91 2jaq n THR 49 N -3.63 1.10 0.00 1.00 -1.04 -0.66 -4.74 114.28 106.32 2jaq n THR 49 Ca -0.09 -0.78 -0.15 0.00 -2.04 0.00 0.00 64.05 60.99 2jaq n THR 49 Cb 0.99 -0.37 -0.09 0.00 -1.82 0.00 0.00 70.33 69.04 2jaq n THR 49 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 2jaq h VAL 50 N 0.00 0.03 -0.14 12.58 2.07 -1.22 -0.97 116.25 128.60 2jaq h VAL 50 Ca -0.43 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.14 2jaq h VAL 50 Cb 1.98 0.03 -0.07 0.00 -1.52 0.00 0.00 31.29 31.71 2jaq h VAL 50 CO 0.02 0.00 -0.38 0.15 0.02 0.00 0.00 177.57 177.39 2jaq h PHE 51 N -0.58 -1.07 -0.56 1.57 3.57 -1.85 0.21 116.94 118.23 2jaq h PHE 51 Ca 0.04 0.04 0.08 0.00 3.53 0.00 0.00 57.97 61.67 2jaq h PHE 51 Cb 0.68 0.49 -0.07 0.00 2.79 0.00 0.00 35.95 39.84 2jaq h PHE 51 CO -0.56 -0.44 0.20 0.87 -2.23 0.00 0.00 178.31 176.15 2jaq h LYS 52 N -0.45 0.37 -0.44 1.11 1.57 -1.80 -1.77 116.57 115.17 2jaq h LYS 52 Ca 0.09 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2jaq h LYS 52 Cb 0.59 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.80 2jaq h LYS 52 CO -0.38 0.24 0.27 1.98 -0.57 0.00 0.00 179.45 180.99 2jaq h MET 53 N 0.38 0.59 0.00 3.15 4.05 -0.36 -2.01 114.93 120.74 2jaq h MET 53 Ca 0.28 -0.05 -0.10 0.00 -0.28 0.00 0.00 59.70 59.55 2jaq h MET 53 Cb 0.33 -0.12 -0.01 0.00 -0.80 0.00 0.00 31.60 30.99 2jaq h MET 53 CO -0.29 0.43 -0.46 1.96 0.23 0.00 0.00 176.91 178.78 2jaq h GLN 54 N 0.58 0.00 -0.15 0.39 1.08 -0.12 0.01 115.11 116.90 2jaq h GLN 54 Ca 0.16 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 57.23 2jaq h GLN 54 Cb -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.42 2jaq h GLN 54 CO -0.03 0.46 -0.40 0.82 -0.95 0.00 0.00 178.83 178.73 2jaq h ILE 55 N 0.00 1.35 -0.73 2.54 5.03 -1.30 -2.51 117.51 121.89 2jaq h ILE 55 Ca -0.00 -1.67 0.10 0.00 -0.12 0.00 0.00 64.86 63.17 2jaq h ILE 55 Cb 0.96 2.01 -0.08 0.00 -3.03 0.00 0.00 36.82 36.69 2jaq h ILE 55 CO 0.06 0.51 0.36 0.22 -0.68 0.00 0.00 178.15 178.61 2jaq h TYR 56 N 0.18 0.63 -0.22 1.37 3.20 -1.02 -1.38 116.97 119.74 2jaq h TYR 56 Ca -0.01 0.03 0.01 0.00 3.14 0.00 0.00 58.73 61.90 2jaq h TYR 56 Cb 1.02 -0.17 -0.01 0.00 1.54 0.00 0.00 36.73 39.10 2jaq h TYR 56 CO 0.10 0.21 0.13 0.52 -1.64 0.00 0.00 178.16 177.48 2jaq h MET 57 N 0.59 0.26 -0.37 1.82 2.86 -0.94 -1.14 114.93 118.02 2jaq h MET 57 Ca 0.37 -0.02 0.04 0.00 -2.06 0.00 0.00 59.70 58.03 2jaq h MET 57 Cb 0.41 -0.06 -0.04 0.00 0.06 0.00 0.00 31.60 31.97 2jaq h MET 57 CO -0.29 0.17 0.12 -0.07 1.06 0.00 0.00 176.91 177.91 2jaq h LEU 58 N 0.26 0.12 0.35 1.22 3.38 -1.04 -1.72 115.31 117.88 2jaq h LEU 58 Ca 0.08 0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 2jaq h LEU 58 Cb -0.01 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 2jaq h LEU 58 CO -0.04 0.11 -0.34 0.74 0.09 0.00 0.00 178.44 179.00 2jaq h THR 59 N 0.27 0.30 -0.37 0.22 2.02 -1.07 -1.68 112.91 112.60 2jaq h THR 59 Ca 0.17 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.40 2jaq h THR 59 Cb 0.15 0.30 -0.05 0.00 -1.74 0.00 0.00 68.15 66.81 2jaq h THR 59 CO -0.18 0.00 0.09 0.00 0.37 0.00 0.00 175.52 175.80 2jaq h ALA 60 N -0.22 0.41 -0.25 6.16 0.00 -1.13 -1.82 119.26 122.41 2jaq h ALA 60 Ca -0.02 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 2jaq h ALA 60 Cb 0.64 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 2jaq h ALA 60 CO -0.06 -0.31 -0.02 -0.09 0.00 0.00 0.00 179.25 178.77 2jaq h ARG 61 N 0.22 0.37 -0.38 0.00 9.65 -1.25 -2.70 114.38 120.30 2jaq h ARG 61 Ca 0.18 -0.07 -0.16 0.00 -1.10 0.00 0.00 59.98 58.83 2jaq h ARG 61 Cb 0.19 -0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 28.70 2jaq h ARG 61 CO -0.22 0.42 -0.38 0.77 2.80 0.00 0.00 179.97 183.36 2jaq h SER 62 N 0.36 0.99 -0.21 -3.80 0.02 -0.50 -2.73 113.55 107.68 2jaq h SER 62 Ca 0.08 -0.47 -0.06 0.00 -0.84 0.00 0.00 61.79 60.50 2jaq h SER 62 Cb 0.28 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 2jaq h SER 62 CO 0.01 1.25 -0.06 0.11 -1.14 0.00 0.00 176.83 177.00 2jaq h LYS 63 N 0.74 0.55 0.00 3.45 1.57 -1.20 -0.96 116.57 120.72 2jaq h LYS 63 Ca 0.06 -0.14 -0.02 0.00 -1.87 0.00 0.00 60.65 58.68 2jaq h LYS 63 Cb 0.98 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 33.22 2jaq h LYS 63 CO 0.09 0.62 -0.09 1.96 -0.57 0.00 0.00 179.45 181.47 2jaq h GLN 64 N 0.52 0.00 0.09 3.15 4.20 -1.39 -3.12 115.11 118.55 2jaq h GLN 64 Ca 0.10 0.00 -0.29 0.00 0.06 0.00 0.00 58.65 58.52 2jaq h GLN 64 Cb 0.43 0.00 0.03 0.00 0.30 0.00 0.00 27.48 28.23 2jaq h GLN 64 CO 0.02 0.09 -1.19 -0.07 -0.67 0.00 0.00 178.83 177.01 2jaq h LEU 65 N 0.00 0.86 -3.24 1.46 3.38 -0.87 -3.52 115.31 113.38 2jaq h LEU 65 Ca -0.00 -0.77 0.00 0.00 0.09 0.00 0.00 57.88 57.20 2jaq h LEU 65 Cb 0.50 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2jaq h LEU 65 CO 0.01 1.57 0.00 2.29 0.09 0.00 0.00 178.44 182.40 2jaq n LYS 66 N -3.79 0.00 -0.14 1.13 2.85 -0.97 -4.94 118.16 112.30 2jaq n LYS 66 Ca -0.13 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.13 2jaq n LYS 66 Cb 0.96 -0.79 0.00 0.00 -0.65 0.00 0.00 35.03 34.55 2jaq n LYS 66 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 2jaq n ASN 73 N 0.82 0.00 -3.82 -5.58 3.02 -1.24 -5.08 115.26 103.37 2jaq n ASN 73 Ca 0.00 0.00 -0.12 0.00 -0.03 0.00 0.00 54.58 54.43 2jaq n ASN 73 Cb 0.00 0.00 -0.11 0.00 -0.61 0.00 0.00 39.78 39.06 2jaq n ASN 73 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2jaq s ILE 74 N 0.00 0.02 -0.23 2.41 1.01 -0.57 -4.21 121.20 119.63 2jaq s ILE 74 Ca 0.00 -0.20 -0.06 0.00 0.00 0.00 0.00 60.65 60.39 2jaq s ILE 74 Cb 0.00 -0.32 -0.02 0.00 0.01 0.00 0.00 42.46 42.13 2jaq s ILE 74 CO 0.00 -0.11 0.03 -0.63 0.00 0.00 0.00 174.94 174.23 2jaq s ILE 75 N -0.34 4.08 -0.40 2.92 1.01 -0.62 0.41 121.20 128.26 2jaq s ILE 75 Ca -0.04 -0.26 -0.18 0.00 0.00 0.00 0.00 60.65 60.17 2jaq s ILE 75 Cb -0.03 -2.88 0.01 0.00 0.01 0.00 0.00 42.46 39.57 2jaq s ILE 75 CO 0.01 0.38 0.47 -0.36 0.00 0.00 0.00 174.94 175.44 2jaq s PHE 76 N 1.38 3.16 -0.95 3.97 0.40 0.23 0.80 117.98 126.96 2jaq s PHE 76 Ca 0.05 -0.18 -0.21 0.00 -0.60 0.00 0.00 56.93 55.99 2jaq s PHE 76 Cb -0.15 -2.94 0.09 0.00 0.51 0.00 0.00 43.02 40.53 2jaq s PHE 76 CO 0.02 -0.66 1.25 0.34 0.70 0.00 0.00 175.22 176.87 2jaq s ASP 77 N 1.82 6.55 0.27 1.36 -1.08 -0.10 -0.67 116.67 124.83 2jaq s ASP 77 Ca 0.15 -1.73 0.00 0.00 -0.52 0.00 0.00 52.55 50.45 2jaq s ASP 77 Cb -0.16 -2.47 0.00 0.00 -1.46 0.00 0.00 42.92 38.83 2jaq s ASP 77 CO 0.14 -1.28 0.00 -1.14 0.52 0.00 0.00 175.17 173.42 2jaq n ARG 78 N 7.60 -2.12 -4.52 4.34 0.63 -0.52 -4.61 116.66 117.47 2jaq n ARG 78 Ca 0.26 1.61 -0.28 0.00 -0.92 0.00 0.00 57.85 58.52 2jaq n ARG 78 Cb 0.50 -1.92 -0.09 0.00 0.45 0.00 0.00 32.46 31.40 2jaq n ARG 78 CO 0.00 0.00 0.00 0.95 -2.51 0.00 0.00 177.63 176.07 2jaq s THR 79 N -3.76 1.92 0.12 5.15 -4.23 -1.26 -4.89 115.64 108.68 2jaq s THR 79 Ca 0.00 -1.92 0.30 0.00 -1.18 0.00 0.00 61.69 58.89 2jaq s THR 79 Cb 0.00 -2.84 0.34 0.00 1.34 0.00 0.00 72.50 71.34 2jaq s THR 79 CO 0.00 0.00 1.94 0.25 -0.54 0.00 0.00 174.62 176.27 2jaq h LEU 80 N 1.60 0.00 -2.15 4.79 5.85 -1.99 -2.71 115.31 120.70 2jaq h LEU 80 Ca -0.44 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.27 2jaq h LEU 80 Cb 1.26 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 42.29 2jaq h LEU 80 CO 0.77 0.08 -0.05 -0.07 -0.34 0.00 0.00 178.44 178.82 2jaq h LEU 81 N 0.00 0.00 0.00 2.25 3.38 -1.99 -3.17 115.31 115.78 2jaq h LEU 81 Ca -0.00 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.77 2jaq h LEU 81 Cb 0.58 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 2jaq h LEU 81 CO 0.01 0.05 -1.36 -0.33 0.09 0.00 0.00 178.44 176.91 2jaq h GLU 82 N 0.00 0.00 -0.46 1.13 5.08 -1.90 -3.39 114.58 115.05 2jaq h GLU 82 Ca -0.00 0.00 0.07 0.00 -1.00 0.00 0.00 59.36 58.43 2jaq h GLU 82 Cb 0.12 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.31 2jaq h GLU 82 CO 0.01 0.44 0.11 -0.44 -1.00 0.00 0.00 179.01 178.13 2jaq h ASP 83 N 0.00 0.05 -0.02 1.42 3.32 -1.65 -1.18 116.42 118.36 2jaq h ASP 83 Ca -0.17 0.07 0.01 0.00 0.02 0.00 0.00 57.03 56.96 2jaq h ASP 83 Cb 1.71 0.09 -0.00 0.00 0.22 0.00 0.00 39.33 41.35 2jaq h ASP 83 CO 0.07 0.06 0.07 -0.65 -1.72 0.00 0.00 179.24 177.07 2jaq h PRO 84 N 0.26 0.00 -0.82 3.56 0.11 -1.77 -1.62 132.00 131.72 2jaq h PRO 84 Ca 0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.34 2jaq h PRO 84 Cb 0.27 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.34 2jaq h PRO 84 CO -0.28 0.00 0.52 0.82 -0.21 0.00 0.00 178.00 178.85 2jaq h ILE 85 N 0.00 1.22 -0.18 4.15 2.04 -1.44 -0.95 117.51 122.36 2jaq h ILE 85 Ca 0.01 -0.46 -0.10 0.00 1.00 0.00 0.00 64.86 65.31 2jaq h ILE 85 Cb 0.16 0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.27 2jaq h ILE 85 CO -0.00 0.23 -0.34 -0.26 0.00 0.00 0.00 178.15 177.78 2jaq h PHE 86 N 1.13 0.42 -0.31 1.37 -1.00 -1.34 -1.71 116.94 115.49 2jaq h PHE 86 Ca 0.30 -0.10 -0.15 0.00 2.81 0.00 0.00 57.97 60.83 2jaq h PHE 86 Cb -0.08 -0.10 -0.00 0.00 3.61 0.00 0.00 35.95 39.38 2jaq h PHE 86 CO -0.01 0.67 -0.38 1.98 -1.61 0.00 0.00 178.31 178.96 2jaq h MET 87 N 0.32 0.81 -0.71 1.51 4.05 -1.44 -2.75 114.93 116.72 2jaq h MET 87 Ca 0.04 -0.46 0.02 0.00 -0.28 0.00 0.00 59.70 59.03 2jaq h MET 87 Cb 0.75 0.03 -0.04 0.00 -0.80 0.00 0.00 31.60 31.54 2jaq h MET 87 CO 0.06 1.09 0.46 -0.22 0.23 0.00 0.00 176.91 178.52 2jaq h LYS 88 N 0.59 0.88 -0.72 0.39 1.63 -0.98 -0.93 116.57 117.43 2jaq h LYS 88 Ca 0.04 -0.05 -0.04 0.00 -0.85 0.00 0.00 60.65 59.75 2jaq h LYS 88 Cb 0.97 -0.20 -0.03 0.00 -0.60 0.00 0.00 32.23 32.37 2jaq h LYS 88 CO 0.09 0.58 0.30 0.28 -3.45 0.00 0.00 179.45 177.25 2jaq h VAL 89 N 0.90 1.25 0.00 2.00 2.07 -1.32 0.49 116.25 121.64 2jaq h VAL 89 Ca 0.28 -0.75 -0.13 0.00 0.82 0.00 0.00 66.70 66.91 2jaq h VAL 89 Cb -0.02 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 30.13 2jaq h VAL 89 CO -0.09 0.31 -0.62 0.78 0.02 0.00 0.00 177.57 177.96 2jaq h ASN 90 N 1.02 0.00 -0.32 0.57 2.35 -1.17 -1.77 115.58 116.26 2jaq h ASN 90 Ca 0.24 0.00 -0.15 0.00 -0.55 0.00 0.00 56.30 55.84 2jaq h ASN 90 Cb 0.19 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.55 2jaq h ASN 90 CO -0.02 0.62 -0.37 0.22 -1.65 0.00 0.00 177.43 176.23 2jaq h TYR 91 N 0.00 1.03 -0.04 1.19 3.20 -0.93 0.86 116.97 122.29 2jaq h TYR 91 Ca -0.01 -0.30 -0.05 0.00 3.14 0.00 0.00 58.73 61.51 2jaq h TYR 91 Cb 1.10 -0.22 -0.01 0.00 1.54 0.00 0.00 36.73 39.14 2jaq h TYR 91 CO 0.00 1.10 -0.19 -0.44 -1.64 0.00 0.00 178.16 176.99 2jaq h ASP 92 N 0.71 0.06 -0.69 -2.11 5.19 -0.70 -2.56 116.42 116.31 2jaq h ASP 92 Ca 0.06 -0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.46 2jaq h ASP 92 Cb 0.95 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.44 2jaq h ASP 92 CO 0.09 0.26 0.00 0.18 -3.12 0.00 0.00 179.24 176.65 2jaq n LEU 93 N -4.28 4.54 -2.21 1.55 4.77 -0.68 -4.95 117.00 115.74 2jaq n LEU 93 Ca -0.02 -2.29 -0.21 0.00 -0.03 0.00 0.00 56.01 53.46 2jaq n LEU 93 Cb 0.27 -0.56 -0.03 0.00 -2.33 0.00 0.00 43.42 40.78 2jaq n LEU 93 CO 0.37 0.88 -0.25 0.59 -1.33 0.00 0.00 177.39 177.65 2jaq n ASN 94 N 1.34 -5.83 0.05 -1.43 3.02 -0.92 -4.85 115.26 106.65 2jaq n ASN 94 Ca 0.26 0.11 0.12 0.00 -0.03 0.00 0.00 54.58 55.04 2jaq n ASN 94 Cb 0.81 -4.92 0.29 0.00 -0.61 0.00 0.00 39.78 35.35 2jaq n ASN 94 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 2jaq n ASN 95 N -1.86 0.62 -3.91 6.41 3.02 0.30 -4.79 115.26 115.04 2jaq n ASN 95 Ca -0.24 0.22 -0.16 0.00 -0.03 0.00 0.00 54.58 54.37 2jaq n ASN 95 Cb 0.69 -0.14 -0.15 0.00 -0.61 0.00 0.00 39.78 39.57 2jaq n ASN 95 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2jaq s VAL 96 N -3.11 0.30 0.79 2.41 1.01 -0.91 -4.15 120.40 116.75 2jaq s VAL 96 Ca 0.09 -0.12 -0.09 0.00 0.00 0.00 0.00 61.98 61.86 2jaq s VAL 96 Cb 0.14 -0.29 0.10 0.00 0.00 0.00 0.00 36.38 36.34 2jaq s VAL 96 CO 0.67 0.11 1.12 1.51 0.00 0.00 0.00 175.10 178.50 2jaq s ASP 97 N 0.18 4.32 0.19 3.32 1.47 -1.26 -4.41 116.67 120.48 2jaq s ASP 97 Ca -0.02 0.40 -0.12 0.00 1.18 0.00 0.00 52.55 53.99 2jaq s ASP 97 Cb -0.05 -0.85 0.22 0.00 -0.34 0.00 0.00 42.92 41.91 2jaq s ASP 97 CO -0.00 -1.95 1.71 -0.61 0.68 0.00 0.00 175.17 174.99 2jaq h GLN 98 N -0.92 0.21 0.20 2.11 5.75 -1.99 -1.78 115.11 118.69 2jaq h GLN 98 Ca -0.44 -0.01 -0.01 0.00 -0.15 0.00 0.00 58.65 58.04 2jaq h GLN 98 Cb 1.30 -0.05 0.00 0.00 1.07 0.00 0.00 27.48 29.80 2jaq h GLN 98 CO 0.54 0.14 -0.10 1.15 -2.65 0.00 0.00 178.83 177.92 2jaq h THR 99 N 0.22 0.86 -0.65 2.39 2.02 -1.99 0.10 112.91 115.86 2jaq h THR 99 Ca 0.27 -0.30 0.01 0.00 0.77 0.00 0.00 66.41 67.16 2jaq h THR 99 Cb 0.38 1.04 -0.03 0.00 -1.74 0.00 0.00 68.15 67.80 2jaq h THR 99 CO -0.37 0.07 0.43 0.44 0.37 0.00 0.00 175.52 176.46 2jaq h ASP 100 N -0.41 0.74 -0.07 4.18 3.32 -1.95 -0.04 116.42 122.19 2jaq h ASP 100 Ca -0.03 -0.02 -0.02 0.00 0.02 0.00 0.00 57.03 56.99 2jaq h ASP 100 Cb 0.32 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.68 2jaq h ASP 100 CO 0.04 0.53 -0.02 0.22 -1.72 0.00 0.00 179.24 178.30 2jaq h TYR 101 N 0.87 0.16 -0.53 4.55 3.20 -1.00 -1.94 116.97 122.28 2jaq h TYR 101 Ca 0.24 -0.04 0.10 0.00 3.14 0.00 0.00 58.73 62.17 2jaq h TYR 101 Cb -0.09 -0.04 -0.08 0.00 1.54 0.00 0.00 36.73 38.06 2jaq h TYR 101 CO -0.00 0.49 0.07 -0.91 -1.64 0.00 0.00 178.16 176.17 2jaq h ASN 102 N -0.22 -0.08 0.20 -2.11 -0.26 -0.60 0.65 115.58 113.16 2jaq h ASN 102 Ca 0.02 0.11 0.01 0.00 -0.56 0.00 0.00 56.30 55.88 2jaq h ASN 102 Cb 0.44 0.17 -0.04 0.00 -1.06 0.00 0.00 38.32 37.82 2jaq h ASN 102 CO 0.01 -0.02 -0.46 0.74 -1.06 0.00 0.00 177.43 176.64 2jaq h THR 103 N 0.20 0.09 -0.23 2.81 2.02 -0.88 0.59 112.91 117.52 2jaq h THR 103 Ca 0.27 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.48 2jaq h THR 103 Cb 0.40 0.09 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 2jaq h THR 103 CO -0.39 0.00 0.05 0.22 0.37 0.00 0.00 175.52 175.77 2jaq h TYR 104 N -0.75 0.08 -0.05 3.16 3.20 -1.19 0.19 116.97 121.61 2jaq h TYR 104 Ca -0.00 0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.88 2jaq h TYR 104 Cb 0.74 -0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.00 2jaq h TYR 104 CO -0.36 0.02 0.03 0.82 -1.64 0.00 0.00 178.16 177.03 2jaq h ILE 105 N 0.14 1.04 -0.35 1.81 1.08 -0.57 1.29 117.51 121.95 2jaq h ILE 105 Ca 0.10 -0.10 -0.02 0.00 -0.39 0.00 0.00 64.86 64.46 2jaq h ILE 105 Cb 0.10 1.01 -0.02 0.00 -3.07 0.00 0.00 36.82 34.84 2jaq h ILE 105 CO -0.14 0.03 0.16 -0.78 -0.69 0.00 0.00 178.15 176.73 2jaq h ASP 106 N 0.04 0.46 -0.78 1.72 3.58 -0.86 -2.53 116.42 118.05 2jaq h ASP 106 Ca 0.02 -0.14 0.05 0.00 0.42 0.00 0.00 57.03 57.37 2jaq h ASP 106 Cb 0.02 -0.12 -0.05 0.00 1.72 0.00 0.00 39.33 40.91 2jaq h ASP 106 CO -0.00 0.48 0.51 0.15 -2.88 0.00 0.00 179.24 177.50 2jaq h PHE 107 N 0.42 0.90 -0.67 0.28 3.57 -0.08 0.20 116.94 121.55 2jaq h PHE 107 Ca 0.12 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.56 2jaq h PHE 107 Cb 0.14 -0.30 -0.03 0.00 2.79 0.00 0.00 35.95 38.56 2jaq h PHE 107 CO -0.01 0.50 0.12 -0.92 -2.23 0.00 0.00 178.31 175.77 2jaq h TYR 108 N 0.91 1.18 0.03 0.41 3.20 0.19 -1.45 116.97 121.45 2jaq h TYR 108 Ca 0.32 -0.16 -0.27 0.00 3.14 0.00 0.00 58.73 61.76 2jaq h TYR 108 Cb 0.12 -0.32 -0.03 0.00 1.54 0.00 0.00 36.73 38.04 2jaq h TYR 108 CO -0.00 0.98 -1.46 -0.91 -1.64 0.00 0.00 178.16 175.13 2jaq h ASN 109 N 1.04 0.11 -0.02 -2.11 2.35 -1.00 0.25 115.58 116.20 2jaq h ASN 109 Ca 0.21 -0.17 0.00 0.00 -0.55 0.00 0.00 56.30 55.78 2jaq h ASN 109 Cb 0.43 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.76 2jaq h ASN 109 CO 0.01 1.15 -0.30 0.59 -1.65 0.00 0.00 177.43 177.23 2jaq n ASN 110 N -3.26 1.99 0.06 5.81 3.02 0.65 -2.97 115.26 120.57 2jaq n ASN 110 Ca -0.12 -1.49 0.00 0.00 -0.03 0.00 0.00 54.58 52.94 2jaq n ASN 110 Cb 1.02 0.37 0.00 0.00 -0.61 0.00 0.00 39.78 40.55 2jaq n ASN 110 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 2jaq n VAL 111 N 0.19 0.48 0.15 2.41 0.31 -0.58 -4.72 118.33 116.57 2jaq n VAL 111 Ca 0.09 0.16 -0.07 0.00 -0.01 0.00 0.00 64.34 64.51 2jaq n VAL 111 Cb 0.41 -1.10 -0.03 0.00 -0.91 0.00 0.00 33.84 32.21 2jaq n VAL 111 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2jaq h VAL 112 N 0.00 0.00 -0.18 2.52 2.07 -1.48 -1.41 116.25 117.77 2jaq h VAL 112 Ca 0.00 -0.40 0.03 0.00 0.82 0.00 0.00 66.70 67.15 2jaq h VAL 112 Cb 0.18 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 29.92 2jaq h VAL 112 CO 0.00 0.00 0.03 0.25 0.02 0.00 0.00 177.57 177.87 2jaq h LEU 113 N -0.83 -0.01 -1.60 2.57 7.12 -0.67 -1.97 115.31 119.91 2jaq h LEU 113 Ca -0.04 0.03 -0.04 0.00 0.13 0.00 0.00 57.88 57.96 2jaq h LEU 113 Cb 0.33 0.05 -0.01 0.00 -0.53 0.00 0.00 40.66 40.50 2jaq h LEU 113 CO 0.07 0.02 -0.16 -0.08 -0.13 0.00 0.00 178.44 178.17 2jaq h GLU 114 N 0.10 0.06 0.00 1.25 4.81 -1.67 -3.50 114.58 115.62 2jaq h GLU 114 Ca 0.08 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 2jaq h GLU 114 Cb 0.08 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.46 2jaq h GLU 114 CO -0.12 0.22 0.00 0.09 -0.73 0.00 0.00 179.01 178.47 2jaq n ASN 115 N -4.32 0.00 0.00 1.04 5.03 -0.53 -5.02 115.26 111.46 2jaq n ASN 115 Ca -0.02 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.43 2jaq n ASN 115 Cb 0.24 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.00 2jaq n ASN 115 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60 2jaq n LYS 122 N 9.73 0.00 -0.61 3.52 4.81 -1.26 -4.93 118.16 129.42 2jaq n LYS 122 Ca 0.00 0.00 -0.01 0.00 -0.87 0.00 0.00 58.31 57.43 2jaq n LYS 122 Cb 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.04 2jaq n LYS 122 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 2jaq n LEU 123 N 0.00 -0.11 -4.74 3.14 4.77 -1.26 -5.09 117.00 113.71 2jaq n LEU 123 Ca 0.00 -1.18 -0.40 0.00 -0.03 0.00 0.00 56.01 54.40 2jaq n LEU 123 Cb 0.00 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.04 2jaq n LEU 123 CO 0.00 0.93 0.49 -0.55 -1.33 0.00 0.00 177.39 176.93 2jaq s SER 124 N -0.39 7.24 0.01 -1.43 0.15 -1.26 -5.07 113.70 112.95 2jaq s SER 124 Ca 0.01 1.48 0.06 0.00 0.70 0.00 0.00 55.95 58.20 2jaq s SER 124 Cb 0.01 -2.48 -0.02 0.00 -1.71 0.00 0.00 66.02 61.82 2jaq s SER 124 CO -0.01 -0.01 -0.19 -0.36 1.20 0.00 0.00 173.24 173.86 2jaq s PHE 125 N 0.06 1.73 -0.02 3.44 0.40 -1.26 -4.87 117.98 117.46 2jaq s PHE 125 Ca 0.40 -0.34 0.24 0.00 -0.60 0.00 0.00 56.93 56.63 2jaq s PHE 125 Cb -0.21 -1.08 0.77 0.00 0.51 0.00 0.00 43.02 43.02 2jaq s PHE 125 CO 0.24 0.02 1.76 -0.44 0.70 0.00 0.00 175.22 177.49 2jaq h ASP 126 N 5.36 0.00 -3.60 1.36 3.32 -1.34 -3.44 116.42 118.07 2jaq h ASP 126 Ca -0.40 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 56.65 2jaq h ASP 126 Cb 1.15 0.00 -0.22 0.00 0.22 0.00 0.00 39.33 40.48 2jaq h ASP 126 CO 0.46 0.19 0.19 -0.51 -1.72 0.00 0.00 179.24 177.85 2jaq s ILE 127 N -3.47 0.00 -0.33 0.35 2.07 -1.22 -4.83 121.20 113.77 2jaq s ILE 127 Ca 0.02 0.00 -0.00 0.00 -1.41 0.00 0.00 60.65 59.26 2jaq s ILE 127 Cb 0.09 -1.00 0.08 0.00 0.13 0.00 0.00 42.46 41.75 2jaq s ILE 127 CO 0.64 0.00 0.05 -0.69 -1.91 0.00 0.00 174.94 173.03 2jaq s VAL 128 N 0.61 2.83 -0.50 4.00 1.01 -0.21 -1.06 120.40 127.08 2jaq s VAL 128 Ca -0.02 -1.76 -0.24 0.00 0.00 0.00 0.00 61.98 59.96 2jaq s VAL 128 Cb -0.05 -2.79 0.03 0.00 0.00 0.00 0.00 36.38 33.57 2jaq s VAL 128 CO -0.05 -0.33 0.91 -0.63 0.00 0.00 0.00 175.10 175.00 2jaq s ILE 129 N 1.14 4.47 -0.55 2.22 1.01 0.20 -1.41 121.20 128.29 2jaq s ILE 129 Ca 0.01 0.47 -0.22 0.00 0.00 0.00 0.00 60.65 60.91 2jaq s ILE 129 Cb -0.20 -4.46 0.06 0.00 0.01 0.00 0.00 42.46 37.86 2jaq s ILE 129 CO -0.04 -0.94 0.80 -0.47 0.00 0.00 0.00 174.94 174.29 2jaq s TYR 130 N 3.75 2.90 -1.17 3.97 5.04 -0.64 0.08 117.35 131.27 2jaq s TYR 130 Ca 0.33 -0.36 -0.19 0.00 -2.44 0.00 0.00 57.07 54.41 2jaq s TYR 130 Cb -0.12 -3.87 0.08 0.00 0.35 0.00 0.00 41.96 38.40 2jaq s TYR 130 CO 0.22 -1.25 1.56 -0.51 -1.34 0.00 0.00 175.55 174.24 2jaq s LEU 131 N 3.33 3.98 0.03 6.97 1.43 -0.02 -0.80 118.68 133.59 2jaq s LEU 131 Ca 0.22 -2.17 -0.30 0.00 -1.03 0.00 0.00 54.13 50.84 2jaq s LEU 131 Cb -0.17 -2.54 -0.05 0.00 0.03 0.00 0.00 46.19 43.47 2jaq s LEU 131 CO 0.14 -1.22 1.14 -0.60 0.23 0.00 0.00 176.35 176.05 2jaq s ARG 132 N 4.02 4.46 -0.03 1.70 3.52 -0.67 -4.59 118.95 127.36 2jaq s ARG 132 Ca 0.48 1.66 -0.07 0.00 -0.13 0.00 0.00 55.73 57.68 2jaq s ARG 132 Cb 0.01 -3.40 0.01 0.00 -1.56 0.00 0.00 34.95 30.01 2jaq s ARG 132 CO 0.00 -0.23 0.16 0.54 -0.81 0.00 0.00 175.30 174.96 2jaq s VAL 133 N 1.19 0.04 0.59 7.11 0.11 -1.26 -0.80 120.40 127.38 2jaq s VAL 133 Ca 0.57 -0.37 -0.16 0.00 -2.93 0.00 0.00 61.98 59.09 2jaq s VAL 133 Cb -0.27 -0.35 -0.04 0.00 -1.53 0.00 0.00 36.38 34.20 2jaq s VAL 133 CO 0.28 -0.20 1.07 -0.94 -3.33 0.00 0.00 175.10 171.98 2jaq s SER 134 N -0.69 5.72 0.24 3.54 1.04 -1.26 -4.91 113.70 117.37 2jaq s SER 134 Ca -0.08 1.89 -0.05 0.00 0.48 0.00 0.00 55.95 58.19 2jaq s SER 134 Cb -0.05 -2.54 0.24 0.00 0.10 0.00 0.00 66.02 63.77 2jaq s SER 134 CO 0.01 -1.21 1.78 0.74 0.98 0.00 0.00 173.24 175.54 2jaq h THR 135 N 0.56 1.25 -0.09 2.02 2.02 -1.98 -1.59 112.91 115.09 2jaq h THR 135 Ca -0.47 -0.88 0.04 0.00 0.77 0.00 0.00 66.41 65.87 2jaq h THR 135 Cb 1.23 0.52 -0.06 0.00 -1.74 0.00 0.00 68.15 68.10 2jaq h THR 135 CO 0.57 0.34 -0.30 0.11 0.37 0.00 0.00 175.52 176.61 2jaq h LYS 136 N 1.00 -0.38 -0.53 6.66 1.57 -1.99 0.26 116.57 123.16 2jaq h LYS 136 Ca 0.22 0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 59.02 2jaq h LYS 136 Cb 0.30 0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.67 2jaq h LYS 136 CO -0.01 -0.25 0.31 1.15 -0.57 0.00 0.00 179.45 180.08 2jaq h THR 137 N -0.39 1.17 -0.45 -0.16 2.02 -1.92 -1.85 112.91 111.33 2jaq h THR 137 Ca 0.09 -0.39 0.05 0.00 0.77 0.00 0.00 66.41 66.93 2jaq h THR 137 Cb 0.52 0.47 -0.05 0.00 -1.74 0.00 0.00 68.15 67.36 2jaq h THR 137 CO -0.31 0.17 0.18 0.00 0.37 0.00 0.00 175.52 175.93 2jaq h ALA 138 N 1.15 0.55 -0.46 6.16 0.00 -0.85 -0.77 119.26 125.04 2jaq h ALA 138 Ca 0.19 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.14 2jaq h ALA 138 Cb 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2jaq h ALA 138 CO -0.03 -0.20 0.27 0.82 0.00 0.00 0.00 179.25 180.11 2jaq h ILE 139 N 0.36 1.15 0.00 0.00 2.04 -0.31 -1.32 117.51 119.43 2jaq h ILE 139 Ca 0.21 -0.35 -0.09 0.00 1.00 0.00 0.00 64.86 65.63 2jaq h ILE 139 Cb 0.18 0.55 -0.01 0.00 -0.74 0.00 0.00 36.82 36.79 2jaq h ILE 139 CO -0.19 0.15 -0.42 0.77 0.00 0.00 0.00 178.15 178.46 2jaq h SER 140 N 0.61 0.00 -0.25 1.72 4.64 -0.92 0.13 113.55 119.49 2jaq h SER 140 Ca 0.16 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.37 2jaq h SER 140 Cb 0.01 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.08 2jaq h SER 140 CO -0.03 0.42 -0.23 0.03 -0.87 0.00 0.00 176.83 176.15 2jaq h ARG 141 N 0.00 0.72 -0.21 4.77 3.08 -0.95 -0.77 114.38 121.03 2jaq h ARG 141 Ca -0.00 -0.29 -0.01 0.00 0.07 0.00 0.00 59.98 59.74 2jaq h ARG 141 Cb 0.75 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.76 2jaq h ARG 141 CO 0.05 0.89 0.07 0.82 -1.07 0.00 0.00 179.97 180.74 2jaq h ILE 142 N 0.63 1.18 -0.29 2.04 2.04 -0.24 -1.65 117.51 121.21 2jaq h ILE 142 Ca 0.09 -0.55 -0.00 0.00 1.00 0.00 0.00 64.86 65.39 2jaq h ILE 142 Cb 0.73 1.15 -0.01 0.00 -0.74 0.00 0.00 36.82 37.95 2jaq h ILE 142 CO 0.06 0.18 0.16 0.11 0.00 0.00 0.00 178.15 178.66 2jaq h LYS 143 N 0.17 0.41 -0.20 2.37 1.57 -0.73 -1.78 116.57 118.37 2jaq h LYS 143 Ca 0.07 -0.05 0.04 0.00 -1.87 0.00 0.00 60.65 58.84 2jaq h LYS 143 Cb 0.21 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.40 2jaq h LYS 143 CO -0.00 0.35 -0.03 -0.22 -0.57 0.00 0.00 179.45 178.97 2jaq h LYS 144 N 0.36 0.03 -0.94 3.15 3.64 -1.12 -2.40 116.57 119.29 2jaq h LYS 144 Ca 0.10 -0.00 0.05 0.00 -1.27 0.00 0.00 60.65 59.54 2jaq h LYS 144 Cb 0.05 -0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 31.81 2jaq h LYS 144 CO -0.02 0.02 0.60 -0.09 -2.27 0.00 0.00 179.45 177.69 2jaq h ARG 145 N 0.03 1.09 -0.21 1.90 2.43 -1.22 -3.47 114.38 114.92 2jaq h ARG 145 Ca 0.09 -0.07 -0.06 0.00 -0.81 0.00 0.00 59.98 59.14 2jaq h ARG 145 Cb 0.13 -0.25 -0.02 0.00 -0.42 0.00 0.00 29.97 29.42 2jaq h ARG 145 CO -0.18 0.72 -0.06 0.41 -1.51 0.00 0.00 179.97 179.34 2jaq n GLY 146 N -1.35 0.52 3.57 2.80 0.00 -0.68 -4.98 105.19 105.07 2jaq n GLY 146 Ca 0.13 -0.90 -0.43 0.00 0.00 0.00 0.00 46.02 44.83 2jaq n GLY 146 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jaq n ARG 147 N -2.51 1.65 -0.32 1.61 3.00 -1.26 -4.85 116.66 113.98 2jaq n ARG 147 Ca -0.03 0.39 0.19 0.00 -0.01 0.00 0.00 57.85 58.39 2jaq n ARG 147 Cb 0.20 -3.17 0.39 0.00 0.00 0.00 0.00 32.46 29.88 2jaq n ARG 147 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.63 178.29 2jaq h SER 148 N 15.67 0.19 -0.51 0.55 4.64 -1.95 -1.58 113.55 130.55 2jaq h SER 148 Ca -0.36 0.21 -0.01 0.00 -0.47 0.00 0.00 61.79 61.16 2jaq h SER 148 Cb 1.26 0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 63.55 2jaq h SER 148 CO 1.01 -0.18 0.27 -0.33 -0.87 0.00 0.00 176.83 176.73 2jaq h GLU 149 N 0.22 0.73 0.00 4.77 3.07 -1.92 -2.86 114.58 118.59 2jaq h GLU 149 Ca 0.65 -0.09 -0.06 0.00 -0.50 0.00 0.00 59.36 59.35 2jaq h GLU 149 Cb 1.43 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 29.19 2jaq h GLU 149 CO -0.67 0.58 -0.30 0.93 -1.40 0.00 0.00 179.01 178.15 2jaq h GLU 150 N 0.69 0.00 0.00 2.33 5.08 -1.70 -3.06 114.58 117.91 2jaq h GLU 150 Ca 0.18 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 2jaq h GLU 150 Cb 0.08 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.33 2jaq h GLU 150 CO -0.03 0.30 -0.02 -0.07 -1.00 0.00 0.00 179.01 178.20 2jaq h LEU 151 N 0.00 0.00 0.01 1.33 4.07 -1.18 -3.32 115.31 116.22 2jaq h LEU 151 Ca -0.00 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.96 2jaq h LEU 151 Cb 0.88 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.62 2jaq h LEU 151 CO 0.04 0.02 -0.00 -0.07 -1.08 0.00 0.00 178.44 177.34 2jaq h LEU 152 N 0.00 -0.01-10.29 1.67 3.38 -1.59 -3.45 115.31 105.02 2jaq h LEU 152 Ca -0.00 -0.70 -0.51 0.00 0.09 0.00 0.00 57.88 56.76 2jaq h LEU 152 Cb 0.28 0.00 0.10 0.00 0.09 0.00 0.00 40.66 41.14 2jaq h LEU 152 CO 0.00 0.71 0.35 0.27 0.09 0.00 0.00 178.44 179.86 2jaq s ILE 153 N -3.31 3.67 0.71 1.22 -5.25 -1.25 -5.05 121.20 111.93 2jaq s ILE 153 Ca -0.17 0.60 -0.04 0.00 -0.99 0.00 0.00 60.65 60.05 2jaq s ILE 153 Cb -0.00 -3.20 0.15 0.00 2.95 0.00 0.00 42.46 42.35 2jaq s ILE 153 CO 0.67 -0.65 0.97 0.61 -1.79 0.00 0.00 174.94 174.74 2jaq n GLY 154 N -1.42 0.08 0.26 6.27 0.00 -1.26 -5.00 105.19 104.12 2jaq n GLY 154 Ca 0.09 -1.94 0.01 0.00 0.00 0.00 0.00 46.02 44.17 2jaq n GLY 154 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2jaq h GLU 155 N 0.00 0.41 -1.00 1.61 4.39 -1.99 -2.93 114.58 115.07 2jaq h GLU 155 Ca -0.32 -0.09 0.11 0.00 0.34 0.00 0.00 59.36 59.39 2jaq h GLU 155 Cb 1.07 -0.06 -0.08 0.00 -0.10 0.00 0.00 28.75 29.59 2jaq h GLU 155 CO 0.30 0.50 0.63 1.05 -1.16 0.00 0.00 179.01 180.33 2jaq h GLU 156 N 0.39 1.01 0.32 2.33 4.11 -1.99 0.41 114.58 121.17 2jaq h GLU 156 Ca 0.08 -0.06 -0.01 0.00 0.07 0.00 0.00 59.36 59.44 2jaq h GLU 156 Cb 0.37 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 2jaq h GLU 156 CO 0.02 0.67 -0.23 -0.92 0.07 0.00 0.00 179.01 178.61 2jaq h TYR 157 N 1.04 -0.61 -0.68 2.06 3.20 -1.91 -0.92 116.97 119.15 2jaq h TYR 157 Ca 0.48 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.37 2jaq h TYR 157 Cb 0.41 0.23 -0.04 0.00 1.54 0.00 0.00 36.73 38.86 2jaq h TYR 157 CO -0.00 -0.35 0.44 -1.49 -1.64 0.00 0.00 178.16 175.11 2jaq h TRP 158 N -0.55 0.82 -0.38 -3.82 -0.00 -1.40 -1.38 115.95 109.25 2jaq h TRP 158 Ca -0.03 0.02 -0.08 0.00 -0.00 0.00 0.00 58.89 58.80 2jaq h TRP 158 Cb 0.48 -0.27 -0.02 0.00 -0.00 0.00 0.00 29.16 29.34 2jaq h TRP 158 CO -0.12 0.49 -0.10 1.49 -0.00 0.00 0.00 178.44 180.20 2jaq h GLU 159 N 0.87 0.65 -0.24 0.49 4.57 -0.89 -0.93 114.58 119.11 2jaq h GLU 159 Ca 0.27 -0.20 -0.06 0.00 -1.18 0.00 0.00 59.36 58.19 2jaq h GLU 159 Cb -0.03 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.49 2jaq h GLU 159 CO -0.09 0.74 -0.07 1.15 -1.18 0.00 0.00 179.01 179.56 2jaq h THR 160 N 0.60 1.29 -0.39 0.32 2.02 -0.86 -2.45 112.91 113.44 2jaq h THR 160 Ca 0.11 -1.10 -0.00 0.00 0.77 0.00 0.00 66.41 66.19 2jaq h THR 160 Cb 0.53 1.52 -0.02 0.00 -1.74 0.00 0.00 68.15 68.43 2jaq h THR 160 CO 0.03 0.34 0.24 0.25 0.37 0.00 0.00 175.52 176.75 2jaq h LEU 161 N 0.20 0.47 -0.39 2.58 5.85 -1.06 -1.00 115.31 121.96 2jaq h LEU 161 Ca 0.06 -0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.74 2jaq h LEU 161 Cb 0.55 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.44 2jaq h LEU 161 CO 0.03 0.38 0.26 -1.13 -0.34 0.00 0.00 178.44 177.63 2jaq h ASN 162 N 0.51 0.44 -0.90 1.25 -1.24 -1.18 0.14 115.58 114.61 2jaq h ASN 162 Ca 0.14 -0.01 0.04 0.00 0.71 0.00 0.00 56.30 57.18 2jaq h ASN 162 Cb -0.01 -0.11 -0.05 0.00 0.73 0.00 0.00 38.32 38.88 2jaq h ASN 162 CO -0.03 0.32 0.59 0.11 -1.29 0.00 0.00 177.43 177.13 2jaq h LYS 163 N 0.53 1.08 -0.12 6.67 1.57 -1.31 -1.07 116.57 123.92 2jaq h LYS 163 Ca 0.15 -0.07 -0.15 0.00 -1.87 0.00 0.00 60.65 58.71 2jaq h LYS 163 Cb -0.05 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.00 2jaq h LYS 163 CO -0.04 0.72 -0.57 -0.91 -0.57 0.00 0.00 179.45 178.08 2jaq h ASN 164 N 1.12 0.40 -0.60 0.86 2.35 -0.40 -1.59 115.58 117.72 2jaq h ASN 164 Ca 0.36 -0.22 -0.06 0.00 -0.55 0.00 0.00 56.30 55.83 2jaq h ASN 164 Cb 0.04 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.27 2jaq h ASN 164 CO -0.11 0.88 0.15 1.88 -1.65 0.00 0.00 177.43 178.58 2jaq h TYR 165 N 0.27 1.01 -0.53 1.19 -1.99 -0.28 -1.41 116.97 115.24 2jaq h TYR 165 Ca 0.00 -0.12 -0.11 0.00 2.00 0.00 0.00 58.73 60.50 2jaq h TYR 165 Cb 1.08 -0.29 -0.02 0.00 2.00 0.00 0.00 36.73 39.50 2jaq h TYR 165 CO 0.03 0.85 -0.08 1.49 -0.00 0.00 0.00 178.16 180.45 2jaq h GLU 166 N 0.88 0.99 -0.41 4.88 4.57 -1.13 -2.27 114.58 122.08 2jaq h GLU 166 Ca 0.19 -0.36 -0.13 0.00 -1.18 0.00 0.00 59.36 57.88 2jaq h GLU 166 Cb 0.35 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 28.86 2jaq h GLU 166 CO 0.00 1.04 -0.27 1.49 -1.18 0.00 0.00 179.01 180.09 2jaq h GLU 167 N 0.86 0.88 -0.36 1.92 4.57 -1.23 -1.10 114.58 120.12 2jaq h GLU 167 Ca 0.14 -0.39 0.03 0.00 -1.18 0.00 0.00 59.36 57.95 2jaq h GLU 167 Cb 0.64 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 29.18 2jaq h GLU 167 CO 0.04 1.04 0.18 0.35 -1.18 0.00 0.00 179.01 179.44 2jaq h PHE 168 N 0.75 0.33 -0.34 0.92 3.57 -1.20 -1.39 116.94 119.58 2jaq h PHE 168 Ca 0.09 0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.65 2jaq h PHE 168 Cb 0.82 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 39.43 2jaq h PHE 168 CO 0.05 0.18 0.11 -0.92 -2.23 0.00 0.00 178.31 175.49 2jaq h TYR 169 N 0.37 0.19 -0.29 0.41 3.20 -1.14 -1.34 116.97 118.37 2jaq h TYR 169 Ca 0.15 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.97 2jaq h TYR 169 Cb 0.06 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.28 2jaq h TYR 169 CO -0.10 0.07 -0.13 0.87 -1.64 0.00 0.00 178.16 177.23 2jaq h LYS 170 N 0.25 0.49 0.00 1.82 1.57 -0.94 0.72 116.57 120.47 2jaq h LYS 170 Ca 0.16 -0.14 -0.12 0.00 -1.87 0.00 0.00 60.65 58.68 2jaq h LYS 170 Cb 0.14 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.39 2jaq h LYS 170 CO -0.17 0.62 -0.55 1.96 -0.57 0.00 0.00 179.45 180.73 2jaq h GLN 171 N 0.45 0.00 -0.18 3.15 4.20 -1.00 -3.33 115.11 118.40 2jaq h GLN 171 Ca 0.08 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.79 2jaq h GLN 171 Cb 0.50 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.28 2jaq h GLN 171 CO 0.03 0.55 0.00 0.09 -0.67 0.00 0.00 178.83 178.83 2jaq n ASN 172 N -3.40 2.36 -0.28 1.46 3.02 -0.53 -4.78 115.26 113.12 2jaq n ASN 172 Ca 0.01 -1.77 0.15 0.00 -0.03 0.00 0.00 54.58 52.94 2jaq n ASN 172 Cb 0.68 -0.12 0.42 0.00 -0.61 0.00 0.00 39.78 40.16 2jaq n ASN 172 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 2jaq h VAL 173 N 1.63 0.74 0.00 2.41 3.04 -0.98 -1.15 116.25 121.94 2jaq h VAL 173 Ca 0.00 -0.20 0.00 0.00 -1.01 0.00 0.00 66.70 65.49 2jaq h VAL 173 Cb 0.57 0.10 0.00 0.00 -2.01 0.00 0.00 31.29 29.95 2jaq h VAL 173 CO 0.00 0.11 -0.37 -1.22 -1.01 0.00 0.00 177.57 175.08 2jaq n TYR 174 N -4.58 0.10 0.74 3.17 4.01 -1.26 -4.11 117.16 115.22 2jaq n TYR 174 Ca 0.20 0.03 0.08 0.00 -0.16 0.00 0.00 57.90 58.05 2jaq n TYR 174 Cb 0.59 -0.39 0.02 0.00 -0.31 0.00 0.00 39.34 39.26 2jaq n TYR 174 CO 0.00 0.00 0.00 -0.25 -0.46 0.00 0.00 176.86 176.15 2jaq n ASP 175 N -1.60 1.94 -3.90 7.72 8.00 -0.44 -4.94 116.55 123.32 2jaq n ASP 175 Ca 0.06 -1.47 -0.11 0.00 0.71 0.00 0.00 54.79 53.98 2jaq n ASP 175 Cb 0.35 0.31 -0.10 0.00 -0.02 0.00 0.00 41.12 41.66 2jaq n ASP 175 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2jaq s PHE 176 N -1.78 0.09 -1.37 1.24 0.40 -1.20 -5.07 117.98 110.29 2jaq s PHE 176 Ca 0.16 -0.23 -0.15 0.00 -0.60 0.00 0.00 56.93 56.11 2jaq s PHE 176 Cb 0.14 -0.08 0.01 0.00 0.51 0.00 0.00 43.02 43.60 2jaq s PHE 176 CO 0.35 -0.27 2.21 -0.35 0.70 0.00 0.00 175.22 177.86 2jaq n PRO 177 N 1.46 2.70 -2.05 0.24 -0.04 -1.26 -4.89 135.00 131.16 2jaq n PRO 177 Ca -0.23 -2.48 -0.40 0.00 -0.04 0.00 0.00 63.50 60.35 2jaq n PRO 177 Cb 0.55 -3.22 -0.01 0.00 -0.04 0.00 0.00 33.50 30.78 2jaq n PRO 177 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 2jaq s PHE 178 N 3.41 2.87 -0.16 0.54 0.40 -1.26 -1.05 117.98 122.73 2jaq s PHE 178 Ca 0.49 1.38 -0.02 0.00 -0.60 0.00 0.00 56.93 58.18 2jaq s PHE 178 Cb 0.14 -3.71 0.05 0.00 0.51 0.00 0.00 43.02 40.01 2jaq s PHE 178 CO -0.06 -2.11 0.02 0.12 0.70 0.00 0.00 175.22 173.89 2jaq s PHE 179 N -1.20 0.98 -0.06 0.36 5.36 -0.50 -4.86 117.98 118.06 2jaq s PHE 179 Ca 0.54 -0.69 -0.27 0.00 -0.96 0.00 0.00 56.93 55.54 2jaq s PHE 179 Cb -0.40 -0.99 -0.03 0.00 -0.34 0.00 0.00 43.02 41.27 2jaq s PHE 179 CO 0.52 -0.54 0.85 0.08 -1.46 0.00 0.00 175.22 174.67 2jaq s VAL 180 N 1.87 4.93 -0.14 3.12 1.01 -1.26 -1.63 120.40 128.31 2jaq s VAL 180 Ca 0.01 1.76 0.02 0.00 0.00 0.00 0.00 61.98 63.77 2jaq s VAL 180 Cb -0.16 -4.19 0.00 0.00 0.00 0.00 0.00 36.38 32.04 2jaq s VAL 180 CO -0.07 0.17 -0.20 -0.69 0.00 0.00 0.00 175.10 174.30 2jaq s VAL 181 N 1.15 2.24 -0.50 2.92 1.01 0.02 -4.94 120.40 122.29 2jaq s VAL 181 Ca 0.44 -0.93 -0.27 0.00 0.00 0.00 0.00 61.98 61.23 2jaq s VAL 181 Cb -0.19 -1.90 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 2jaq s VAL 181 CO 0.21 0.54 1.87 -0.62 0.00 0.00 0.00 175.10 177.11 2jaq s ASP 182 N 0.72 5.44 0.00 3.32 -1.08 -1.26 -1.66 116.67 122.15 2jaq s ASP 182 Ca -0.09 0.73 0.17 0.00 -0.52 0.00 0.00 52.55 52.84 2jaq s ASP 182 Cb -0.16 -2.53 0.89 0.00 -1.46 0.00 0.00 42.92 39.66 2jaq s ASP 182 CO 0.00 -2.17 1.59 0.00 0.52 0.00 0.00 175.17 175.11 2jaq n ALA 183 N 12.07 2.57 0.08 3.66 0.00 0.02 -2.55 120.51 136.37 2jaq n ALA 183 Ca 0.22 -0.22 -0.10 0.00 0.00 0.00 0.00 53.44 53.35 2jaq n ALA 183 Cb 0.50 -1.21 -0.04 0.00 0.00 0.00 0.00 19.45 18.70 2jaq n ALA 183 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2jaq h GLU 184 N 0.60 0.19 -6.97 0.00 4.39 -1.89 -3.46 114.58 107.44 2jaq h GLU 184 Ca 0.00 -0.23 -0.55 0.00 0.34 0.00 0.00 59.36 58.92 2jaq h GLU 184 Cb 0.13 0.07 0.18 0.00 -0.10 0.00 0.00 28.75 29.04 2jaq h GLU 184 CO 0.00 1.00 0.03 1.28 -1.16 0.00 0.00 179.01 180.16 2jaq n LEU 185 N -3.61 3.00 -4.82 1.33 4.77 -1.06 -4.96 117.00 111.65 2jaq n LEU 185 Ca -0.04 0.59 -0.31 0.00 -0.03 0.00 0.00 56.01 56.22 2jaq n LEU 185 Cb 0.85 -1.39 0.03 0.00 -2.33 0.00 0.00 43.42 40.58 2jaq n LEU 185 CO 0.49 -2.26 0.71 1.51 -1.33 0.00 0.00 177.39 176.51 2jaq s ASP 186 N -1.81 5.63 0.24 -1.43 1.47 -1.26 -4.78 116.67 114.73 2jaq s ASP 186 Ca 0.70 1.64 -0.05 0.00 1.18 0.00 0.00 52.55 56.02 2jaq s ASP 186 Cb -0.31 -2.50 0.38 0.00 -0.34 0.00 0.00 42.92 40.15 2jaq s ASP 186 CO 0.53 -1.27 1.78 0.58 0.68 0.00 0.00 175.17 177.48 2jaq h VAL 187 N -0.31 0.85 -0.95 2.11 2.07 -1.95 -0.82 116.25 117.25 2jaq h VAL 187 Ca -0.45 -0.23 0.09 0.00 0.82 0.00 0.00 66.70 66.94 2jaq h VAL 187 Cb 1.21 0.13 -0.07 0.00 -1.52 0.00 0.00 31.29 31.04 2jaq h VAL 187 CO 0.58 0.12 0.61 0.11 0.02 0.00 0.00 177.57 179.01 2jaq h LYS 188 N 0.66 0.97 0.03 1.57 1.57 -1.99 0.24 116.57 119.62 2jaq h LYS 188 Ca 0.38 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 59.10 2jaq h LYS 188 Cb 0.41 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.50 2jaq h LYS 188 CO -0.28 0.64 -0.01 1.15 -0.57 0.00 0.00 179.45 180.38 2jaq h THR 189 N 0.99 1.33 -0.49 -0.16 2.02 -1.56 -1.74 112.91 113.31 2jaq h THR 189 Ca 0.44 -1.17 0.10 0.00 0.77 0.00 0.00 66.41 66.55 2jaq h THR 189 Cb 0.36 2.10 -0.10 0.00 -1.74 0.00 0.00 68.15 68.77 2jaq h THR 189 CO -0.20 0.30 -0.22 1.56 0.37 0.00 0.00 175.52 177.33 2jaq h GLN 190 N -0.56 -0.11 -0.74 6.66 4.20 -0.95 0.12 115.11 123.73 2jaq h GLN 190 Ca -0.00 0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 2jaq h GLN 190 Cb 0.52 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.29 2jaq h GLN 190 CO 0.01 -0.07 0.33 0.82 -0.67 0.00 0.00 178.83 179.25 2jaq h ILE 191 N -0.12 1.24 -0.38 2.54 1.08 -0.98 0.02 117.51 120.92 2jaq h ILE 191 Ca 0.23 -0.71 -0.01 0.00 -0.39 0.00 0.00 64.86 63.98 2jaq h ILE 191 Cb 0.47 0.34 -0.02 0.00 -3.07 0.00 0.00 36.82 34.55 2jaq h ILE 191 CO -0.56 0.29 0.21 -0.08 -0.69 0.00 0.00 178.15 177.33 2jaq h GLU 192 N 1.04 0.52 -0.49 2.37 4.81 -0.67 0.10 114.58 122.27 2jaq h GLU 192 Ca 0.25 -0.06 -0.05 0.00 -0.13 0.00 0.00 59.36 59.38 2jaq h GLU 192 Cb 0.15 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 2jaq h GLU 192 CO -0.03 0.41 0.11 -0.07 -0.73 0.00 0.00 179.01 178.70 2jaq h LEU 193 N 0.49 0.69 -0.12 1.64 3.38 -0.67 -1.53 115.31 119.19 2jaq h LEU 193 Ca 0.13 -0.12 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 2jaq h LEU 193 Cb 0.04 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.60 2jaq h LEU 193 CO -0.02 0.69 -0.10 0.40 0.09 0.00 0.00 178.44 179.50 2jaq h ILE 194 N 0.72 1.35 -0.57 1.22 2.04 -0.60 -2.28 117.51 119.39 2jaq h ILE 194 Ca 0.16 -1.23 -0.04 0.00 1.00 0.00 0.00 64.86 64.75 2jaq h ILE 194 Cb 0.28 1.90 -0.02 0.00 -0.74 0.00 0.00 36.82 38.23 2jaq h ILE 194 CO -0.00 0.35 0.19 0.24 0.00 0.00 0.00 178.15 178.93 2jaq h MET 195 N -0.10 0.88 -0.55 2.37 2.86 -0.75 0.83 114.93 120.46 2jaq h MET 195 Ca 0.02 -0.18 0.08 0.00 -2.06 0.00 0.00 59.70 57.56 2jaq h MET 195 Cb 0.61 -0.13 -0.06 0.00 0.06 0.00 0.00 31.60 32.08 2jaq h MET 195 CO 0.03 0.78 0.22 -0.91 1.06 0.00 0.00 176.91 178.08 2jaq h ASN 196 N 0.79 0.23 -0.27 1.22 2.35 -1.33 -0.08 115.58 118.50 2jaq h ASN 196 Ca 0.18 0.06 -0.02 0.00 -0.55 0.00 0.00 56.30 55.97 2jaq h ASN 196 Cb 0.26 0.04 -0.01 0.00 0.05 0.00 0.00 38.32 38.66 2jaq h ASN 196 CO -0.01 0.15 0.07 0.50 -1.65 0.00 0.00 177.43 176.50 2jaq h LYS 197 N 0.41 0.43 -0.38 0.81 1.63 -1.05 -2.52 116.57 115.90 2jaq h LYS 197 Ca 0.27 -0.10 0.00 0.00 -0.85 0.00 0.00 60.65 59.97 2jaq h LYS 197 Cb 0.29 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.85 2jaq h LYS 197 CO -0.26 0.51 0.24 -0.07 -3.45 0.00 0.00 179.45 176.42 2jaq h LEU 198 N 0.26 0.45 -1.52 5.20 3.38 -0.51 -2.54 115.31 120.02 2jaq h LEU 198 Ca 0.08 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 2jaq h LEU 198 Cb 0.27 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 2jaq h LEU 198 CO -0.00 0.35 -0.05 0.78 0.09 0.00 0.00 178.44 179.61 2jaq h ASN 199 N 0.50 0.22 0.85 -0.43 2.35 -1.04 -2.31 115.58 115.72 2jaq h ASN 199 Ca 0.14 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.85 2jaq h ASN 199 Cb -0.02 -0.06 0.00 0.00 0.05 0.00 0.00 38.32 38.29 2jaq h ASN 199 CO -0.03 0.31 0.00 -1.54 -1.65 0.00 0.00 177.43 174.53 2jaq n SER 200 N -4.35 0.45 -0.13 5.81 3.41 -0.95 -5.10 113.62 112.76 2jaq n SER 200 Ca -0.01 0.59 0.02 0.00 -0.26 0.00 0.00 58.87 59.21 2jaq n SER 200 Cb 0.21 -0.69 0.01 0.00 -0.26 0.00 0.00 64.21 63.48 2jaq n SER 200 CO 0.00 0.00 0.00 2.30 -0.16 0.00 0.00 175.04 177.18