#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ji5 h VAL 5 N 0.00 1.45 -0.77 5.09 2.07 -1.98 -3.12 116.25 118.98 1ji5 h VAL 5 Ca 0.00 -2.76 0.19 0.00 0.82 0.00 0.00 66.70 64.95 1ji5 h VAL 5 Cb 0.00 2.70 -0.04 0.00 -1.52 0.00 0.00 31.29 32.43 1ji5 h VAL 5 CO 0.00 0.81 0.53 0.40 0.02 0.00 0.00 177.57 179.34 1ji5 h ILE 6 N 0.15 0.69 -0.08 4.57 2.04 -1.98 0.13 117.51 123.03 1ji5 h ILE 6 Ca -0.11 -0.07 -0.20 0.00 1.00 0.00 0.00 64.86 65.47 1ji5 h ILE 6 Cb 1.79 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 38.33 1ji5 h ILE 6 CO 0.19 0.04 -0.79 -0.08 0.00 0.00 0.00 178.15 177.51 1ji5 h GLU 7 N 0.22 0.51 0.19 2.37 4.57 -1.97 0.12 114.58 120.58 1ji5 h GLU 7 Ca 0.38 -0.44 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 1ji5 h GLU 7 Cb 1.18 0.10 0.00 0.00 -0.16 0.00 0.00 28.75 29.87 1ji5 h GLU 7 CO -0.08 1.07 -0.09 0.28 -1.18 0.00 0.00 179.01 179.02 1ji5 h VAL 8 N 0.34 0.87 -0.35 0.32 2.07 -0.86 -1.81 116.25 116.82 1ji5 h VAL 8 Ca -0.05 -0.25 0.04 0.00 0.82 0.00 0.00 66.70 67.25 1ji5 h VAL 8 Cb 1.39 1.03 -0.04 0.00 -1.52 0.00 0.00 31.29 32.15 1ji5 h VAL 8 CO 0.14 0.06 0.14 -0.07 0.02 0.00 0.00 177.57 177.86 1ji5 h LEU 9 N -0.37 0.16 -1.95 2.57 4.07 -1.14 -1.58 115.31 117.07 1ji5 h LEU 9 Ca -0.03 0.03 -0.02 0.00 0.08 0.00 0.00 57.88 57.95 1ji5 h LEU 9 Cb 0.29 0.01 -0.00 0.00 1.08 0.00 0.00 40.66 42.04 1ji5 h LEU 9 CO 0.04 0.13 -0.09 0.78 -1.08 0.00 0.00 178.44 178.23 1ji5 h ASN 10 N 0.29 0.00 0.50 -0.43 2.35 -0.67 0.17 115.58 117.79 1ji5 h ASN 10 Ca 0.16 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.72 1ji5 h ASN 10 Cb 0.12 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.48 1ji5 h ASN 10 CO -0.15 0.09 -0.82 0.50 -1.65 0.00 0.00 177.43 175.40 1ji5 h LYS 11 N 0.00 0.23 -0.15 0.81 3.64 -0.52 -2.02 116.57 118.56 1ji5 h LYS 11 Ca -0.00 -0.23 -0.00 0.00 -1.27 0.00 0.00 60.65 59.14 1ji5 h LYS 11 Cb 0.17 0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 1ji5 h LYS 11 CO 0.01 0.93 0.08 1.96 -2.27 0.00 0.00 179.45 180.16 1ji5 h GLN 12 N 0.14 0.22 -0.12 1.90 1.08 -0.01 0.22 115.11 118.53 1ji5 h GLN 12 Ca -0.04 -0.03 0.04 0.00 -1.45 0.00 0.00 58.65 57.18 1ji5 h GLN 12 Cb 1.42 -0.04 -0.05 0.00 -0.05 0.00 0.00 27.48 28.76 1ji5 h GLN 12 CO 0.13 0.24 -0.21 0.28 -0.95 0.00 0.00 178.83 178.32 1ji5 h VAL 13 N 0.14 0.48 -0.04 -0.54 2.07 -0.64 0.27 116.25 117.99 1ji5 h VAL 13 Ca 0.05 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.59 1ji5 h VAL 13 Cb 0.09 0.48 -0.02 0.00 -1.52 0.00 0.00 31.29 30.32 1ji5 h VAL 13 CO -0.01 0.00 -0.05 0.00 0.02 0.00 0.00 177.57 177.53 1ji5 h ALA 14 N 0.71 -0.02 0.13 1.67 0.00 -1.10 0.74 119.26 121.39 1ji5 h ALA 14 Ca 0.10 0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.04 1ji5 h ALA 14 Cb 0.41 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.28 1ji5 h ALA 14 CO -0.28 -0.53 -0.23 -0.44 0.00 0.00 0.00 179.25 177.77 1ji5 h ASP 15 N -0.07 -0.65 -0.82 0.00 3.32 -0.02 -1.26 116.42 116.91 1ji5 h ASP 15 Ca 0.04 0.07 0.05 0.00 0.02 0.00 0.00 57.03 57.21 1ji5 h ASP 15 Cb 0.12 0.24 -0.05 0.00 0.22 0.00 0.00 39.33 39.87 1ji5 h ASP 15 CO -0.08 -0.32 0.54 -0.50 -1.72 0.00 0.00 179.24 177.15 1ji5 h TRP 16 N -0.43 0.94 -0.86 4.55 4.06 -0.28 0.51 115.95 124.44 1ji5 h TRP 16 Ca 0.02 0.02 -0.02 0.00 2.06 0.00 0.00 58.89 60.98 1ji5 h TRP 16 Cb 0.45 -0.31 -0.04 0.00 -1.00 0.00 0.00 29.16 28.26 1ji5 h TRP 16 CO -0.21 0.52 0.46 0.77 -3.56 0.00 0.00 178.44 176.42 1ji5 h SER 17 N 0.95 1.08 -0.05 -3.49 0.02 -0.23 0.13 113.55 111.96 1ji5 h SER 17 Ca 0.34 -0.10 -0.01 0.00 -0.84 0.00 0.00 61.79 61.18 1ji5 h SER 17 Cb 0.15 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 62.41 1ji5 h SER 17 CO -0.11 0.88 -0.01 0.58 -1.14 0.00 0.00 176.83 177.02 1ji5 h VAL 18 N 1.21 1.30 -0.70 2.27 2.07 -0.06 -2.88 116.25 119.46 1ji5 h VAL 18 Ca 0.30 -0.93 0.14 0.00 0.82 0.00 0.00 66.70 67.03 1ji5 h VAL 18 Cb 0.04 1.82 -0.10 0.00 -1.52 0.00 0.00 31.29 31.54 1ji5 h VAL 18 CO -0.05 0.25 0.21 -0.07 0.02 0.00 0.00 177.57 177.94 1ji5 h LEU 19 N -0.25 0.13 -0.52 2.57 -0.00 -0.49 0.87 115.31 117.61 1ji5 h LEU 19 Ca 0.01 0.12 0.10 0.00 -0.00 0.00 0.00 57.88 58.11 1ji5 h LEU 19 Cb 0.41 0.14 -0.11 0.00 -0.00 0.00 0.00 40.66 41.10 1ji5 h LEU 19 CO 0.01 0.04 -0.24 0.15 -0.00 0.00 0.00 178.44 178.39 1ji5 h PHE 20 N 0.34 -0.63 -0.16 1.13 3.04 -0.53 0.39 116.94 120.52 1ji5 h PHE 20 Ca 0.38 0.06 -0.07 0.00 3.98 0.00 0.00 57.97 62.32 1ji5 h PHE 20 Cb 0.60 0.36 -0.00 0.00 2.56 0.00 0.00 35.95 39.46 1ji5 h PHE 20 CO -0.22 -0.32 -0.17 1.15 -2.02 0.00 0.00 178.31 176.73 1ji5 h THR 21 N -0.12 1.34 -0.65 4.41 2.02 -1.18 -2.62 112.91 116.12 1ji5 h THR 21 Ca 0.24 -1.34 0.05 0.00 0.77 0.00 0.00 66.41 66.13 1ji5 h THR 21 Cb 0.50 1.86 -0.04 0.00 -1.74 0.00 0.00 68.15 68.73 1ji5 h THR 21 CO -0.60 0.40 0.43 0.50 0.37 0.00 0.00 175.52 176.62 1ji5 h LYS 22 N 0.03 0.68 -0.04 6.66 3.64 -0.16 -0.61 116.57 126.77 1ji5 h LYS 22 Ca 0.02 -0.04 -0.14 0.00 -1.27 0.00 0.00 60.65 59.22 1ji5 h LYS 22 Cb 0.71 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.36 1ji5 h LYS 22 CO 0.04 0.45 -0.63 -0.07 -2.27 0.00 0.00 179.45 176.97 1ji5 h LEU 23 N 0.70 0.16 -0.31 5.20 3.38 -0.21 -2.12 115.31 122.12 1ji5 h LEU 23 Ca 0.27 -0.09 -0.08 0.00 0.09 0.00 0.00 57.88 58.06 1ji5 h LEU 23 Cb 0.18 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1ji5 h LEU 23 CO -0.08 0.75 -0.13 0.45 0.09 0.00 0.00 178.44 179.52 1ji5 h HIS 24 N 0.10 0.72 0.16 1.13 3.86 -0.82 0.12 115.15 120.41 1ji5 h HIS 24 Ca -0.01 -0.17 0.02 0.00 -1.16 0.00 0.00 60.37 59.04 1ji5 h HIS 24 Cb 1.13 -0.17 -0.04 0.00 1.06 0.00 0.00 27.41 29.40 1ji5 h HIS 24 CO 0.01 0.85 -0.36 -0.97 0.86 0.00 0.00 177.93 178.32 1ji5 h ASN 25 N 0.39 -1.04 -0.53 2.45 -0.73 -1.03 0.63 115.58 115.72 1ji5 h ASN 25 Ca 0.07 0.11 -0.01 0.00 1.87 0.00 0.00 56.30 58.35 1ji5 h ASN 25 Cb 0.65 0.39 -0.03 0.00 0.27 0.00 0.00 38.32 39.60 1ji5 h ASN 25 CO 0.04 -0.45 0.30 -0.26 -0.37 0.00 0.00 177.43 176.69 1ji5 h PHE 26 N -0.62 0.73 -0.55 0.67 -1.00 -1.35 0.54 116.94 115.36 1ji5 h PHE 26 Ca 0.02 -0.00 0.01 0.00 2.81 0.00 0.00 57.97 60.81 1ji5 h PHE 26 Cb 0.63 -0.24 -0.03 0.00 3.61 0.00 0.00 35.95 39.92 1ji5 h PHE 26 CO -0.30 0.51 0.35 1.25 -1.61 0.00 0.00 178.31 178.50 1ji5 h HIS 27 N 0.76 0.66 0.21 -0.55 -0.00 0.52 -1.88 115.15 114.88 1ji5 h HIS 27 Ca 0.20 0.02 -0.32 0.00 -0.00 0.00 0.00 60.37 60.26 1ji5 h HIS 27 Cb 0.01 -0.22 0.03 0.00 -0.00 0.00 0.00 27.41 27.23 1ji5 h HIS 27 CO 0.00 0.40 -1.44 -1.49 -0.00 0.00 0.00 177.93 175.41 1ji5 h TRP 28 N 0.71 0.83 -0.01 5.26 6.55 0.16 -3.38 115.95 126.06 1ji5 h TRP 28 Ca 0.21 -0.60 0.00 0.00 0.95 0.00 0.00 58.89 59.45 1ji5 h TRP 28 Cb -0.04 -0.03 0.00 0.00 -0.86 0.00 0.00 29.16 28.23 1ji5 h TRP 28 CO -0.05 1.49 -0.34 0.66 -1.05 0.00 0.00 178.44 179.16 1ji5 n TYR 29 N -3.65 0.00 -1.76 0.49 4.01 0.18 -4.98 117.16 111.45 1ji5 n TYR 29 Ca -0.15 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.22 1ji5 n TYR 29 Cb 1.08 -0.06 0.06 0.00 -0.31 0.00 0.00 39.34 40.11 1ji5 n TYR 29 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 1ji5 s VAL 30 N -2.46 2.06 0.17 -0.72 0.11 -0.71 -5.00 120.40 113.84 1ji5 s VAL 30 Ca 0.22 0.04 -0.11 0.00 -2.93 0.00 0.00 61.98 59.20 1ji5 s VAL 30 Cb 0.19 -3.02 -0.00 0.00 -1.53 0.00 0.00 36.38 32.02 1ji5 s VAL 30 CO 0.53 -0.01 0.33 -0.54 -3.33 0.00 0.00 175.10 172.09 1ji5 s LYS 31 N -3.28 1.19 0.00 1.54 1.02 -1.26 -4.96 119.74 113.99 1ji5 s LYS 31 Ca 0.80 -1.09 0.00 0.00 0.02 0.00 0.00 55.97 55.70 1ji5 s LYS 31 Cb -0.38 0.41 0.00 0.00 -0.52 0.00 0.00 37.83 37.34 1ji5 s LYS 31 CO 0.41 -0.45 0.00 0.41 -0.92 0.00 0.00 175.35 174.80 1ji5 n GLY 32 N -0.24 -0.77 0.00 -3.33 0.00 -1.26 -4.53 105.19 95.06 1ji5 n GLY 32 Ca -0.08 -2.25 0.10 0.00 0.00 0.00 0.00 46.02 43.79 1ji5 n GLY 32 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ji5 n PRO 33 N -0.45 0.47 -0.17 1.61 -0.04 -1.26 -1.72 135.00 133.43 1ji5 n PRO 33 Ca 0.00 0.05 0.07 0.00 -0.04 0.00 0.00 63.50 63.58 1ji5 n PRO 33 Cb 0.00 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.12 1ji5 n PRO 33 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1ji5 n GLN 34 N -1.13 2.46 0.00 0.54 1.13 -1.26 -4.77 117.38 114.35 1ji5 n GLN 34 Ca 0.12 -2.01 0.00 0.00 -1.94 0.00 0.00 57.00 53.17 1ji5 n GLN 34 Cb 0.11 -1.32 0.00 0.00 0.11 0.00 0.00 30.24 29.14 1ji5 n GLN 34 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 1ji5 n PHE 35 N 0.76 0.00 -0.18 1.08 7.35 -0.70 -0.12 117.46 125.64 1ji5 n PHE 35 Ca 0.13 0.00 -0.02 0.00 -0.76 0.00 0.00 57.45 56.80 1ji5 n PHE 35 Cb 0.44 -0.40 0.04 0.00 0.35 0.00 0.00 39.48 39.91 1ji5 n PHE 35 CO 0.00 0.00 0.00 0.74 -0.76 0.00 0.00 176.76 176.74 1ji5 h PHE 36 N 0.00 -0.43 -0.49 -5.13 0.04 -1.86 1.29 116.94 110.36 1ji5 h PHE 36 Ca 0.00 0.05 -0.10 0.00 2.80 0.00 0.00 57.97 60.72 1ji5 h PHE 36 Cb 0.00 0.28 -0.02 0.00 2.20 0.00 0.00 35.95 38.41 1ji5 h PHE 36 CO -0.48 -0.28 -0.11 1.79 -0.60 0.00 0.00 178.31 178.63 1ji5 h THR 37 N -0.05 1.26 0.07 -1.55 1.35 -1.86 -2.19 112.91 109.94 1ji5 h THR 37 Ca 0.26 -1.22 -0.25 0.00 -0.55 0.00 0.00 66.41 64.65 1ji5 h THR 37 Cb 0.46 1.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.88 1ji5 h THR 37 CO -0.60 0.43 -1.10 -0.07 -0.25 0.00 0.00 175.52 173.93 1ji5 h LEU 38 N 0.81 0.44 -0.82 3.87 -0.00 0.50 -1.74 115.31 118.36 1ji5 h LEU 38 Ca 0.13 -0.41 0.08 0.00 -0.00 0.00 0.00 57.88 57.68 1ji5 h LEU 38 Cb 0.64 -0.14 -0.07 0.00 -0.00 0.00 0.00 40.66 41.09 1ji5 h LEU 38 CO 0.04 1.27 0.49 -0.74 -0.00 0.00 0.00 178.44 179.50 1ji5 h HIS 39 N 0.13 0.89 0.39 1.13 2.76 0.17 -1.55 115.15 119.06 1ji5 h HIS 39 Ca -0.10 0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.08 1ji5 h HIS 39 Cb 1.78 -0.28 0.00 0.00 1.55 0.00 0.00 27.41 30.47 1ji5 h HIS 39 CO 0.06 0.40 -0.19 1.49 -1.30 0.00 0.00 177.93 178.40 1ji5 h GLU 40 N 0.85 -0.50 -0.67 5.26 4.81 -1.36 -3.16 114.58 119.82 1ji5 h GLU 40 Ca 0.38 0.03 0.14 0.00 -0.13 0.00 0.00 59.36 59.79 1ji5 h GLU 40 Cb 0.27 0.11 -0.11 0.00 0.63 0.00 0.00 28.75 29.65 1ji5 h GLU 40 CO -0.21 -0.20 -0.01 -0.22 -0.73 0.00 0.00 179.01 177.64 1ji5 h LYS 41 N -0.98 0.10 -0.99 1.92 1.63 -1.05 0.14 116.57 117.34 1ji5 h LYS 41 Ca -0.05 -0.01 0.05 0.00 -0.85 0.00 0.00 60.65 59.79 1ji5 h LYS 41 Cb 0.54 -0.02 -0.06 0.00 -0.60 0.00 0.00 32.23 32.08 1ji5 h LYS 41 CO 0.09 0.07 0.65 0.74 -3.45 0.00 0.00 179.45 177.54 1ji5 h PHE 42 N 0.11 1.21 -0.55 1.91 0.04 -1.37 -0.28 116.94 118.00 1ji5 h PHE 42 Ca 0.35 0.03 -0.03 0.00 2.80 0.00 0.00 57.97 61.12 1ji5 h PHE 42 Cb 0.58 -0.40 -0.03 0.00 2.20 0.00 0.00 35.95 38.31 1ji5 h PHE 42 CO -0.40 0.67 0.21 1.49 -0.60 0.00 0.00 178.31 179.68 1ji5 h GLU 43 N 1.22 0.80 -0.27 1.51 4.81 -0.96 0.13 114.58 121.82 1ji5 h GLU 43 Ca 0.41 -0.12 -0.01 0.00 -0.13 0.00 0.00 59.36 59.51 1ji5 h GLU 43 Cb 0.07 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.30 1ji5 h GLU 43 CO -0.15 0.66 0.14 1.49 -0.73 0.00 0.00 179.01 180.43 1ji5 h GLU 44 N 0.79 0.38 -0.41 1.92 4.81 -0.46 -1.48 114.58 120.12 1ji5 h GLU 44 Ca 0.19 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.33 1ji5 h GLU 44 Cb 0.17 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 1ji5 h GLU 44 CO -0.02 0.34 0.12 -0.07 -0.73 0.00 0.00 179.01 178.66 1ji5 h LEU 45 N 0.31 0.61 -0.85 1.64 4.07 -0.23 -1.94 115.31 118.93 1ji5 h LEU 45 Ca 0.09 -0.22 -0.01 0.00 0.08 0.00 0.00 57.88 57.82 1ji5 h LEU 45 Cb 0.08 -0.16 -0.00 0.00 1.08 0.00 0.00 40.66 41.66 1ji5 h LEU 45 CO -0.01 0.67 -0.06 0.10 -1.08 0.00 0.00 178.44 178.05 1ji5 h TYR 46 N 0.53 0.00 -0.21 1.13 -0.00 -0.70 0.73 116.97 118.44 1ji5 h TYR 46 Ca 0.13 0.00 -0.10 0.00 0.00 0.00 0.00 58.73 58.76 1ji5 h TYR 46 Cb 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 36.73 37.01 1ji5 h TYR 46 CO 0.01 0.06 -0.27 1.15 -0.00 0.00 0.00 178.16 179.12 1ji5 h THR 47 N 0.00 1.33 -0.52 -0.90 2.02 -1.03 -1.43 112.91 112.37 1ji5 h THR 47 Ca -0.00 -1.46 -0.01 0.00 0.77 0.00 0.00 66.41 65.71 1ji5 h THR 47 Cb 0.76 1.78 -0.02 0.00 -1.74 0.00 0.00 68.15 68.93 1ji5 h THR 47 CO 0.01 0.45 0.29 -0.33 0.37 0.00 0.00 175.52 176.31 1ji5 h GLU 48 N 0.23 0.73 -0.32 6.66 5.08 -0.85 -2.23 114.58 123.89 1ji5 h GLU 48 Ca 0.03 -0.09 0.06 0.00 -1.00 0.00 0.00 59.36 58.36 1ji5 h GLU 48 Cb 0.84 -0.14 -0.06 0.00 0.50 0.00 0.00 28.75 29.89 1ji5 h GLU 48 CO 0.06 0.57 -0.05 0.66 -1.00 0.00 0.00 179.01 179.25 1ji5 h SER 49 N 0.70 -0.24 -0.82 1.42 4.64 -0.74 -0.08 113.55 118.44 1ji5 h SER 49 Ca 0.18 0.09 0.11 0.00 -0.47 0.00 0.00 61.79 61.70 1ji5 h SER 49 Cb 0.05 0.17 -0.06 0.00 -0.31 0.00 0.00 62.40 62.25 1ji5 h SER 49 CO -0.03 -0.08 0.53 0.00 -0.87 0.00 0.00 176.83 176.38 1ji5 h ALA 50 N 1.30 1.78 0.03 5.18 0.00 -0.82 -1.00 119.26 125.74 1ji5 h ALA 50 Ca 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1ji5 h ALA 50 Cb 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1ji5 h ALA 50 CO -0.30 0.03 -0.02 1.15 0.00 0.00 0.00 179.25 180.11 1ji5 h THR 51 N 0.72 1.00 -0.41 0.00 2.02 -0.46 -2.88 112.91 112.90 1ji5 h THR 51 Ca 0.39 -0.11 0.05 0.00 0.77 0.00 0.00 66.41 67.50 1ji5 h THR 51 Cb 0.52 1.08 -0.05 0.00 -1.74 0.00 0.00 68.15 67.96 1ji5 h THR 51 CO -0.16 0.03 0.14 0.45 0.37 0.00 0.00 175.52 176.35 1ji5 h HIS 52 N -0.09 0.25 -0.88 3.16 3.86 -0.36 -1.60 115.15 119.48 1ji5 h HIS 52 Ca -0.00 0.02 0.20 0.00 -1.16 0.00 0.00 60.37 59.43 1ji5 h HIS 52 Cb 0.08 -0.05 -0.12 0.00 1.06 0.00 0.00 27.41 28.39 1ji5 h HIS 52 CO -0.06 0.09 0.40 0.82 0.86 0.00 0.00 177.93 180.04 1ji5 h ILE 53 N 0.30 0.54 0.24 2.45 2.04 -1.10 -0.87 117.51 121.11 1ji5 h ILE 53 Ca 0.19 -0.16 -0.32 0.00 1.00 0.00 0.00 64.86 65.57 1ji5 h ILE 53 Cb 0.18 0.05 0.04 0.00 -0.74 0.00 0.00 36.82 36.34 1ji5 h ILE 53 CO -0.20 0.08 -1.40 -0.78 0.00 0.00 0.00 178.15 175.85 1ji5 h ASP 54 N 0.46 0.82 0.38 1.72 3.58 -1.21 -2.79 116.42 119.39 1ji5 h ASP 54 Ca 0.53 -0.92 -0.02 0.00 0.42 0.00 0.00 57.03 57.05 1ji5 h ASP 54 Cb 0.95 -0.27 0.00 0.00 1.72 0.00 0.00 39.33 41.73 1ji5 h ASP 54 CO -0.48 1.68 -0.18 -0.33 -2.88 0.00 0.00 179.24 177.04 1ji5 h GLU 55 N 0.11 -0.50 0.16 0.28 5.08 -0.84 -0.06 114.58 118.81 1ji5 h GLU 55 Ca -0.24 0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.17 1ji5 h GLU 55 Cb 2.11 0.11 -0.03 0.00 0.50 0.00 0.00 28.75 31.44 1ji5 h GLU 55 CO 0.26 -0.29 -0.30 0.82 -1.00 0.00 0.00 179.01 178.51 1ji5 h ILE 56 N -0.59 0.36 -0.37 3.13 2.04 -1.31 0.53 117.51 121.30 1ji5 h ILE 56 Ca -0.05 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.89 1ji5 h ILE 56 Cb 0.44 0.36 -0.08 0.00 -0.74 0.00 0.00 36.82 36.79 1ji5 h ILE 56 CO 0.09 0.00 -0.20 0.00 0.00 0.00 0.00 178.15 178.03 1ji5 h ALA 57 N 0.11 0.05 0.00 1.87 0.00 -1.47 0.56 119.26 120.38 1ji5 h ALA 57 Ca 0.02 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1ji5 h ALA 57 Cb 0.55 0.48 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1ji5 h ALA 57 CO -0.15 -0.58 0.00 0.93 0.00 0.00 0.00 179.25 179.45 1ji5 h GLU 58 N -0.15 0.00 0.07 0.00 5.08 -0.51 0.13 114.58 119.20 1ji5 h GLU 58 Ca 0.18 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 1ji5 h GLU 58 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.68 1ji5 h GLU 58 CO -0.46 0.00 -0.03 -0.09 -1.00 0.00 0.00 179.01 177.43 1ji5 h ARG 59 N 0.00 -0.09 -0.08 2.33 9.65 0.53 -1.26 114.38 125.45 1ji5 h ARG 59 Ca 0.00 0.01 -0.03 0.00 -1.10 0.00 0.00 59.98 58.86 1ji5 h ARG 59 Cb 0.30 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 28.90 1ji5 h ARG 59 CO 0.00 0.47 -0.09 -0.84 2.80 0.00 0.00 179.97 182.31 1ji5 h ILE 60 N -0.89 1.12 -0.12 1.20 3.07 -0.71 0.23 117.51 121.39 1ji5 h ILE 60 Ca -0.01 -0.51 -0.06 0.00 1.55 0.00 0.00 64.86 65.83 1ji5 h ILE 60 Cb 0.60 1.16 -0.01 0.00 -0.27 0.00 0.00 36.82 38.30 1ji5 h ILE 60 CO 0.02 0.15 -0.20 0.25 -1.05 0.00 0.00 178.15 177.32 1ji5 h LEU 61 N 0.12 0.20 0.00 0.16 5.85 -0.73 0.54 115.31 121.45 1ji5 h LEU 61 Ca 0.03 -0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1ji5 h LEU 61 Cb 0.24 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1ji5 h LEU 61 CO 0.01 0.42 -0.02 0.00 -0.34 0.00 0.00 178.44 178.52 1ji5 h ALA 62 N 1.60 0.99 -0.67 1.25 0.00 0.66 -3.21 119.26 119.88 1ji5 h ALA 62 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.62 1ji5 h ALA 62 Cb 0.48 0.00 -0.19 0.00 0.00 0.00 0.00 17.79 18.07 1ji5 h ALA 62 CO 0.03 0.00 0.28 0.44 0.00 0.00 0.00 179.25 180.00 1ji5 n ILE 63 N -2.97 2.87 -0.99 0.00 -5.35 -0.61 -4.92 119.36 107.39 1ji5 n ILE 63 Ca 0.04 -2.26 0.00 0.00 -0.27 0.00 0.00 62.75 60.26 1ji5 n ILE 63 Cb 0.52 -0.39 0.00 0.00 -1.74 0.00 0.00 39.64 38.03 1ji5 n ILE 63 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1ji5 n GLY 64 N -1.03 0.36 3.96 3.28 0.00 -1.10 -5.02 105.19 105.64 1ji5 n GLY 64 Ca 0.45 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.23 1ji5 n GLY 64 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1ji5 s GLY 65 N -2.00 1.75 -0.28 -0.02 0.00 0.18 -5.00 107.32 101.96 1ji5 s GLY 65 Ca 0.00 -1.35 0.02 0.00 0.00 0.00 0.00 44.72 43.39 1ji5 s GLY 65 CO 0.00 -0.84 -0.03 0.54 0.00 0.00 0.00 173.10 172.77 1ji5 s LYS 66 N -5.23 1.65 0.22 2.90 3.01 -1.26 -4.26 119.74 116.78 1ji5 s LYS 66 Ca 0.64 -1.32 -0.30 0.00 -1.01 0.00 0.00 55.97 53.98 1ji5 s LYS 66 Cb -0.07 -2.77 -0.10 0.00 -1.01 0.00 0.00 37.83 33.88 1ji5 s LYS 66 CO 0.45 -0.72 1.48 -1.25 0.51 0.00 0.00 175.35 175.82 1ji5 s PRO 67 N 1.21 4.25 0.32 -1.68 0.04 -1.26 -4.96 135.00 132.91 1ji5 s PRO 67 Ca -0.01 2.33 -0.29 0.00 0.04 0.00 0.00 61.00 63.06 1ji5 s PRO 67 Cb -0.19 -3.12 -0.11 0.00 0.04 0.00 0.00 34.50 31.12 1ji5 s PRO 67 CO -0.08 -0.49 1.54 0.14 0.04 0.00 0.00 177.00 178.15 1ji5 s VAL 68 N 0.36 2.11 -0.33 -0.36 -7.23 -1.26 -4.94 120.40 108.75 1ji5 s VAL 68 Ca 0.63 0.10 0.17 0.00 -1.81 0.00 0.00 61.98 61.07 1ji5 s VAL 68 Cb -0.43 -3.07 0.45 0.00 0.56 0.00 0.00 36.38 33.90 1ji5 s VAL 68 CO 0.40 0.02 1.05 0.00 -0.31 0.00 0.00 175.10 176.25 1ji5 n ALA 69 N 1.59 2.95 -3.18 1.32 0.00 -1.26 -4.96 120.51 116.97 1ji5 n ALA 69 Ca 0.05 -2.72 -0.13 0.00 0.00 0.00 0.00 53.44 50.64 1ji5 n ALA 69 Cb 0.38 -0.95 -0.11 0.00 0.00 0.00 0.00 19.45 18.78 1ji5 n ALA 69 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1ji5 s THR 70 N -2.49 0.01 0.42 0.00 -4.23 -1.26 -5.02 115.64 103.07 1ji5 s THR 70 Ca 0.26 -0.08 0.09 0.00 -1.18 0.00 0.00 61.69 60.78 1ji5 s THR 70 Cb 0.44 -0.43 0.23 0.00 1.34 0.00 0.00 72.50 74.08 1ji5 s THR 70 CO 0.01 -0.04 2.03 0.24 -0.54 0.00 0.00 174.62 176.31 1ji5 h MET 71 N 5.44 0.35 -0.00 3.99 2.86 -1.99 -1.97 114.93 123.61 1ji5 h MET 71 Ca -0.27 -0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.37 1ji5 h MET 71 Cb 1.19 -0.07 -0.05 0.00 0.06 0.00 0.00 31.60 32.73 1ji5 h MET 71 CO 0.34 0.30 -0.37 -0.22 1.06 0.00 0.00 176.91 178.02 1ji5 h LYS 72 N 0.35 -0.50 -0.31 1.72 3.64 -2.00 0.01 116.57 119.48 1ji5 h LYS 72 Ca 0.09 0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.50 1ji5 h LYS 72 Cb 0.09 0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1ji5 h LYS 72 CO -0.01 -0.33 0.16 0.93 -2.27 0.00 0.00 179.45 177.93 1ji5 h GLU 73 N -0.52 0.43 -0.62 1.90 5.08 -1.89 -2.60 114.58 116.36 1ji5 h GLU 73 Ca 0.06 -0.05 0.12 0.00 -1.00 0.00 0.00 59.36 58.49 1ji5 h GLU 73 Cb 0.61 -0.08 -0.12 0.00 0.50 0.00 0.00 28.75 29.66 1ji5 h GLU 73 CO -0.29 0.38 -0.18 1.88 -1.00 0.00 0.00 179.01 179.80 1ji5 h TYR 74 N 0.37 -0.40 -0.74 4.33 0.99 -0.82 -0.33 116.97 120.37 1ji5 h TYR 74 Ca 0.11 0.06 0.02 0.00 2.00 0.00 0.00 58.73 60.91 1ji5 h TYR 74 Cb 0.08 0.27 -0.04 0.00 1.00 0.00 0.00 36.73 38.04 1ji5 h TYR 74 CO -0.03 -0.29 0.48 -0.07 -0.00 0.00 0.00 178.16 178.26 1ji5 h LEU 75 N -0.02 0.82 0.00 3.88 4.07 -0.76 0.42 115.31 123.72 1ji5 h LEU 75 Ca 0.29 -0.02 0.00 0.00 0.08 0.00 0.00 57.88 58.24 1ji5 h LEU 75 Cb 0.47 -0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.02 1ji5 h LEU 75 CO -0.65 0.59 0.00 -1.84 -1.08 0.00 0.00 178.44 175.46 1ji5 n GLU 76 N -4.59 0.54 0.00 1.13 0.28 -0.25 -4.08 120.64 113.67 1ji5 n GLU 76 Ca 0.07 0.01 0.00 0.00 -0.16 0.00 0.00 57.16 57.09 1ji5 n GLU 76 Cb 0.04 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 31.41 1ji5 n GLU 76 CO 0.00 0.00 0.00 1.51 -0.16 0.00 0.00 177.13 178.48 1ji5 n ILE 77 N -1.21 0.00 -1.88 3.84 3.06 -0.52 -5.06 119.36 117.59 1ji5 n ILE 77 Ca 0.16 0.00 -0.37 0.00 -2.50 0.00 0.00 62.75 60.04 1ji5 n ILE 77 Cb 0.20 -0.85 0.04 0.00 0.54 0.00 0.00 39.64 39.57 1ji5 n ILE 77 CO 0.00 0.00 0.00 -0.55 -2.50 0.00 0.00 176.55 173.50 1ji5 s SER 78 N -2.73 5.13 0.00 9.51 0.15 0.14 -4.92 113.70 120.98 1ji5 s SER 78 Ca 0.00 2.58 0.16 0.00 0.70 0.00 0.00 55.95 59.39 1ji5 s SER 78 Cb 0.00 -2.62 0.26 0.00 -1.71 0.00 0.00 66.02 61.95 1ji5 s SER 78 CO 0.00 -1.65 1.16 -1.54 1.20 0.00 0.00 173.24 172.41 1ji5 n SER 79 N -1.39 2.76 -4.73 5.45 3.41 -1.26 -4.95 113.62 112.90 1ji5 n SER 79 Ca 0.13 -1.81 -0.41 0.00 -0.26 0.00 0.00 58.87 56.52 1ji5 n SER 79 Cb 0.47 -0.14 -0.04 0.00 -0.26 0.00 0.00 64.21 64.24 1ji5 n SER 79 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1ji5 s ILE 80 N -1.22 4.71 -0.51 -1.33 -1.09 -1.26 -5.00 121.20 115.50 1ji5 s ILE 80 Ca 0.25 1.83 -0.28 0.00 -2.23 0.00 0.00 60.65 60.21 1ji5 s ILE 80 Cb 0.15 -4.21 0.02 0.00 -1.58 0.00 0.00 42.46 36.84 1ji5 s ILE 80 CO 0.21 0.30 1.37 -1.58 -1.23 0.00 0.00 174.94 174.02 1ji5 s GLN 81 N 0.22 3.44 0.88 2.79 2.00 -1.26 -4.99 119.66 122.73 1ji5 s GLN 81 Ca 0.43 0.59 -0.14 0.00 -2.00 0.00 0.00 55.36 54.24 1ji5 s GLN 81 Cb -0.21 -4.07 0.00 0.00 0.80 0.00 0.00 33.01 29.54 1ji5 s GLN 81 CO 0.26 -1.76 0.40 0.39 -0.50 0.00 0.00 175.29 174.08 1ji5 n GLU 82 N 8.40 -0.08 -2.17 1.67 1.02 -1.26 -4.80 120.64 123.41 1ji5 n GLU 82 Ca 0.13 0.02 -0.43 0.00 -0.02 0.00 0.00 57.16 56.86 1ji5 n GLU 82 Cb 0.49 -1.82 -0.02 0.00 -0.02 0.00 0.00 31.44 30.07 1ji5 n GLU 82 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1ji5 s ALA 83 N -2.22 3.11 0.76 0.62 0.00 -1.26 -5.00 121.76 117.77 1ji5 s ALA 83 Ca 0.59 0.21 -0.12 0.00 0.00 0.00 0.00 51.96 52.64 1ji5 s ALA 83 Cb -0.25 -3.91 0.05 0.00 0.00 0.00 0.00 23.12 19.00 1ji5 s ALA 83 CO 0.65 -2.24 1.11 0.00 0.00 0.00 0.00 175.76 175.28 1ji5 s ALA 84 N 5.66 2.20 0.81 0.00 0.00 -1.26 -4.98 121.76 124.18 1ji5 s ALA 84 Ca 0.70 0.44 -0.06 0.00 0.00 0.00 0.00 51.96 53.04 1ji5 s ALA 84 Cb -0.20 -3.33 0.16 0.00 0.00 0.00 0.00 23.12 19.75 1ji5 s ALA 84 CO 0.31 -1.78 1.11 0.71 0.00 0.00 0.00 175.76 176.11 1ji5 s TYR 85 N -2.64 1.47 -0.07 0.00 1.51 -1.26 -4.49 117.35 111.86 1ji5 s TYR 85 Ca 0.64 -0.12 0.00 0.00 -1.01 0.00 0.00 57.07 56.58 1ji5 s TYR 85 Cb -0.20 -3.37 0.00 0.00 -0.11 0.00 0.00 41.96 38.28 1ji5 s TYR 85 CO 0.52 -2.08 0.00 0.41 -1.11 0.00 0.00 175.55 173.29 1ji5 n GLY 86 N -3.17 0.32 3.29 0.71 0.00 -1.26 -5.01 105.19 100.07 1ji5 n GLY 86 Ca 0.16 -0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.85 1ji5 n GLY 86 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1ji5 n GLU 87 N -1.22 -2.35 -3.28 1.61 4.71 -1.26 -5.02 120.64 113.82 1ji5 n GLU 87 Ca -0.01 -0.67 -0.20 0.00 -0.01 0.00 0.00 57.16 56.27 1ji5 n GLU 87 Cb 0.24 -1.82 0.00 0.00 -1.01 0.00 0.00 31.44 28.85 1ji5 n GLU 87 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1ji5 s THR 88 N -2.24 3.94 0.10 2.62 2.01 -1.26 -4.91 115.64 115.89 1ji5 s THR 88 Ca 0.59 -0.85 -0.21 0.00 0.31 0.00 0.00 61.69 61.53 1ji5 s THR 88 Cb -0.15 -3.39 -0.10 0.00 0.01 0.00 0.00 72.50 68.87 1ji5 s THR 88 CO 0.61 -0.19 1.71 0.00 -0.69 0.00 0.00 174.62 176.07 1ji5 h ALA 89 N 0.71 0.17 -0.51 7.40 0.00 -1.95 0.31 119.26 125.39 1ji5 h ALA 89 Ca -0.45 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.31 1ji5 h ALA 89 Cb 1.26 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 1ji5 h ALA 89 CO 0.53 -0.31 -0.09 0.93 0.00 0.00 0.00 179.25 180.31 1ji5 h GLU 90 N 0.14 0.93 -0.54 0.00 4.39 -1.95 -2.19 114.58 115.36 1ji5 h GLU 90 Ca 0.05 -0.32 0.06 0.00 0.34 0.00 0.00 59.36 59.49 1ji5 h GLU 90 Cb 0.04 -0.07 -0.05 0.00 -0.10 0.00 0.00 28.75 28.57 1ji5 h GLU 90 CO -0.01 0.98 0.24 0.78 -1.16 0.00 0.00 179.01 179.84 1ji5 h GLY 91 N 0.97 0.75 0.95 -3.84 0.00 -1.75 0.21 103.07 100.37 1ji5 h GLY 91 Ca 0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 1ji5 h GLY 91 CO 0.04 0.07 0.16 -0.33 0.00 0.00 0.00 176.54 176.48 1ji5 h MET 92 N 0.46 0.42 -0.47 4.80 2.86 -0.05 0.77 114.93 123.72 1ji5 h MET 92 Ca 0.25 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.84 1ji5 h MET 92 Cb 0.22 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 31.77 1ji5 h MET 92 CO -0.21 0.37 0.28 0.28 1.06 0.00 0.00 176.91 178.69 1ji5 h VAL 93 N 0.37 1.15 -0.66 -2.22 2.07 -0.98 -1.38 116.25 114.60 1ji5 h VAL 93 Ca 0.11 -0.35 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 1ji5 h VAL 93 Cb 0.07 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 30.34 1ji5 h VAL 93 CO -0.02 0.15 0.35 -0.08 0.02 0.00 0.00 177.57 178.00 1ji5 h GLU 94 N 0.63 0.93 0.67 1.57 4.81 -0.26 -1.99 114.58 120.94 1ji5 h GLU 94 Ca 0.17 -0.11 -0.03 0.00 -0.13 0.00 0.00 59.36 59.26 1ji5 h GLU 94 Cb 0.00 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.20 1ji5 h GLU 94 CO -0.03 0.71 -0.39 0.00 -0.73 0.00 0.00 179.01 178.56 1ji5 h ALA 95 N 1.17 -1.01 0.00 2.92 0.00 0.14 -2.20 119.26 120.28 1ji5 h ALA 95 Ca 0.23 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.87 1ji5 h ALA 95 Cb 0.06 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1ji5 h ALA 95 CO -0.04 -1.08 -0.31 -0.84 0.00 0.00 0.00 179.25 176.99 1ji5 h ILE 96 N -0.99 0.68 -0.51 0.00 -2.65 -1.33 -2.09 117.51 110.62 1ji5 h ILE 96 Ca -0.09 -1.41 -0.01 0.00 1.03 0.00 0.00 64.86 64.38 1ji5 h ILE 96 Cb 0.80 1.93 -0.02 0.00 -2.05 0.00 0.00 36.82 37.47 1ji5 h ILE 96 CO 0.10 0.30 0.28 -0.03 0.03 0.00 0.00 178.15 178.83 1ji5 h MET 97 N 0.00 0.71 -0.63 0.16 4.05 -1.25 0.17 114.93 118.14 1ji5 h MET 97 Ca -0.00 -0.08 -0.06 0.00 -0.28 0.00 0.00 59.70 59.27 1ji5 h MET 97 Cb 0.90 -0.14 -0.03 0.00 -0.80 0.00 0.00 31.60 31.54 1ji5 h MET 97 CO 0.04 0.55 0.15 0.87 0.23 0.00 0.00 176.91 178.75 1ji5 h LYS 98 N 0.68 1.01 -0.74 0.39 1.57 -1.08 -1.94 116.57 116.45 1ji5 h LYS 98 Ca 0.18 -0.25 0.04 0.00 -1.87 0.00 0.00 60.65 58.76 1ji5 h LYS 98 Cb 0.05 -0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.18 1ji5 h LYS 98 CO -0.03 0.92 0.45 -0.44 -0.57 0.00 0.00 179.45 179.78 1ji5 h ASP 99 N 0.92 0.72 -0.24 0.86 3.45 -0.69 0.76 116.42 122.20 1ji5 h ASP 99 Ca 0.20 0.01 -0.01 0.00 0.43 0.00 0.00 57.03 57.65 1ji5 h ASP 99 Cb 0.36 -0.14 -0.01 0.00 -0.56 0.00 0.00 39.33 38.98 1ji5 h ASP 99 CO 0.00 0.49 0.11 1.88 -1.57 0.00 0.00 179.24 180.15 1ji5 h TYR 100 N 0.86 0.35 -0.70 4.55 0.99 -0.32 -2.01 116.97 120.69 1ji5 h TYR 100 Ca 0.31 -0.02 -0.02 0.00 2.00 0.00 0.00 58.73 61.00 1ji5 h TYR 100 Cb 0.08 -0.11 -0.03 0.00 1.00 0.00 0.00 36.73 37.67 1ji5 h TYR 100 CO -0.05 0.35 0.36 0.93 -0.00 0.00 0.00 178.16 179.75 1ji5 h GLU 101 N 0.25 1.00 0.00 4.88 5.08 -0.84 -0.49 114.58 124.46 1ji5 h GLU 101 Ca 0.08 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1ji5 h GLU 101 Cb 0.14 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.20 1ji5 h GLU 101 CO -0.01 0.77 0.00 0.52 -1.00 0.00 0.00 179.01 179.29 1ji5 h MET 102 N 0.97 0.00 0.00 2.33 2.86 -0.70 -1.89 114.93 118.50 1ji5 h MET 102 Ca 0.24 0.00 -0.18 0.00 -2.06 0.00 0.00 59.70 57.71 1ji5 h MET 102 Cb 0.09 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.72 1ji5 h MET 102 CO -0.03 0.00 -1.27 1.98 1.06 0.00 0.00 176.91 178.65 1ji5 h MET 103 N 0.00 0.00 -0.47 1.72 4.05 -0.39 -3.28 114.93 116.57 1ji5 h MET 103 Ca 0.00 0.00 0.02 0.00 -0.28 0.00 0.00 59.70 59.44 1ji5 h MET 103 Cb 0.32 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.09 1ji5 h MET 103 CO 0.00 0.40 0.28 -0.07 0.23 0.00 0.00 176.91 177.75 1ji5 h LEU 104 N 0.00 0.46 -0.01 3.39 3.38 -0.32 -0.56 115.31 121.65 1ji5 h LEU 104 Ca -0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1ji5 h LEU 104 Cb 1.62 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 42.27 1ji5 h LEU 104 CO 0.06 0.33 -0.00 -0.37 0.09 0.00 0.00 178.44 178.54 1ji5 h VAL 105 N 0.56 0.99 -0.04 1.22 -1.51 -1.65 -0.48 116.25 115.35 1ji5 h VAL 105 Ca 0.19 -0.00 0.01 0.00 -1.23 0.00 0.00 66.70 65.67 1ji5 h VAL 105 Cb 0.01 0.99 -0.00 0.00 -2.13 0.00 0.00 31.29 30.16 1ji5 h VAL 105 CO -0.08 0.00 0.04 -0.33 -1.23 0.00 0.00 177.57 175.96 1ji5 h GLU 106 N 0.00 0.00 -0.02 5.19 5.08 -1.54 -1.42 114.58 121.86 1ji5 h GLU 106 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 1ji5 h GLU 106 Cb 0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1ji5 h GLU 106 CO -0.01 0.00 -0.13 -0.07 -1.00 0.00 0.00 179.01 177.80 1ji5 h LEU 107 N 0.00 0.16 -0.33 1.33 3.38 -0.17 0.07 115.31 119.74 1ji5 h LEU 107 Ca 0.02 -0.68 0.07 0.00 0.09 0.00 0.00 57.88 57.38 1ji5 h LEU 107 Cb 0.09 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 40.73 1ji5 h LEU 107 CO -0.00 0.81 -0.09 0.11 0.09 0.00 0.00 178.44 179.36 1ji5 h LYS 108 N -0.48 -0.01 -0.60 1.13 1.57 -0.47 0.30 116.57 118.01 1ji5 h LYS 108 Ca -0.01 0.00 0.07 0.00 -1.87 0.00 0.00 60.65 58.84 1ji5 h LYS 108 Cb 0.81 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.06 1ji5 h LYS 108 CO 0.03 -0.01 0.29 0.87 -0.57 0.00 0.00 179.45 180.06 1ji5 h LYS 109 N -0.01 0.52 -0.61 3.15 1.57 -1.30 -1.17 116.57 118.72 1ji5 h LYS 109 Ca 0.16 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.94 1ji5 h LYS 109 Cb 0.26 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.42 1ji5 h LYS 109 CO -0.35 0.34 0.40 0.78 -0.57 0.00 0.00 179.45 180.05 1ji5 h GLY 110 N 0.53 0.83 1.84 3.86 0.00 0.15 -1.88 103.07 108.39 1ji5 h GLY 110 Ca 0.28 -0.29 -0.18 0.00 0.00 0.00 0.00 47.33 47.14 1ji5 h GLY 110 CO -0.22 0.26 -0.81 -0.33 0.00 0.00 0.00 176.54 175.44 1ji5 h MET 111 N 0.74 0.15 0.54 4.80 2.86 0.40 -1.95 114.93 122.47 1ji5 h MET 111 Ca 0.24 -0.15 -0.02 0.00 -2.06 0.00 0.00 59.70 57.71 1ji5 h MET 111 Cb 0.04 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.73 1ji5 h MET 111 CO -0.06 0.88 -0.40 0.93 1.06 0.00 0.00 176.91 179.31 1ji5 h GLU 112 N 0.09 -0.88 -0.51 1.72 4.39 -0.46 0.02 114.58 118.96 1ji5 h GLU 112 Ca -0.03 0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.73 1ji5 h GLU 112 Cb 1.41 0.20 -0.03 0.00 -0.10 0.00 0.00 28.75 30.24 1ji5 h GLU 112 CO 0.12 -0.58 0.33 0.97 -1.16 0.00 0.00 179.01 178.68 1ji5 h ILE 113 N -0.91 1.13 -0.14 3.13 -0.00 -1.49 0.64 117.51 119.88 1ji5 h ILE 113 Ca -0.07 -0.25 -0.00 0.00 -0.00 0.00 0.00 64.86 64.53 1ji5 h ILE 113 Cb 0.75 0.39 -0.01 0.00 -0.00 0.00 0.00 36.82 37.96 1ji5 h ILE 113 CO 0.03 0.13 0.07 0.00 -0.00 0.00 0.00 178.15 178.38 1ji5 h ALA 114 N 1.67 0.18 -0.65 0.18 0.00 -1.15 0.16 119.26 119.65 1ji5 h ALA 114 Ca 0.19 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1ji5 h ALA 114 Cb -0.07 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 1ji5 h ALA 114 CO -0.04 -0.28 0.27 1.96 0.00 0.00 0.00 179.25 181.15 1ji5 h GLN 115 N 0.12 0.97 -0.04 0.00 4.20 -0.36 0.22 115.11 120.23 1ji5 h GLN 115 Ca 0.05 -0.17 -0.05 0.00 0.06 0.00 0.00 58.65 58.53 1ji5 h GLN 115 Cb 0.08 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.69 1ji5 h GLN 115 CO -0.01 0.81 -0.22 -0.91 -0.67 0.00 0.00 178.83 177.83 1ji5 h ASN 116 N 0.92 0.06 -0.35 1.46 -0.26 -0.50 -0.81 115.58 116.10 1ji5 h ASN 116 Ca 0.22 -0.01 0.00 0.00 -0.56 0.00 0.00 56.30 55.94 1ji5 h ASN 116 Cb 0.20 -0.02 0.00 0.00 -1.06 0.00 0.00 38.32 37.44 1ji5 h ASN 116 CO -0.02 0.29 0.00 -1.20 -1.06 0.00 0.00 177.43 175.44 1ji5 n SER 117 N -4.25 3.26 -3.51 5.81 7.64 0.51 -4.91 113.62 118.18 1ji5 n SER 117 Ca -0.02 -2.38 -0.23 0.00 1.01 0.00 0.00 58.87 57.26 1ji5 n SER 117 Cb 0.29 -0.52 0.05 0.00 -1.01 0.00 0.00 64.21 63.03 1ji5 n SER 117 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1ji5 n ASP 118 N 0.44 -4.74 -3.10 6.43 2.03 -0.31 -4.97 116.55 112.33 1ji5 n ASP 118 Ca 0.15 -0.84 -0.20 0.00 0.52 0.00 0.00 54.79 54.42 1ji5 n ASP 118 Cb 0.67 -4.29 -0.04 0.00 -0.72 0.00 0.00 41.12 36.73 1ji5 n ASP 118 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1ji5 n ASP 119 N -2.98 -0.31 0.05 1.67 -0.08 0.74 -4.93 116.55 110.71 1ji5 n ASP 119 Ca -0.14 -2.89 0.09 0.00 -1.51 0.00 0.00 54.79 50.35 1ji5 n ASP 119 Cb 0.62 -0.13 0.40 0.00 2.34 0.00 0.00 41.12 44.35 1ji5 n ASP 119 CO 0.00 0.00 0.00 -1.84 0.12 0.00 0.00 177.20 175.48 1ji5 n GLU 120 N 1.21 0.08 0.44 -0.67 0.28 -1.26 -2.52 120.64 118.20 1ji5 n GLU 120 Ca 0.19 0.29 -0.17 0.00 -0.16 0.00 0.00 57.16 57.31 1ji5 n GLU 120 Cb 0.58 -1.64 -0.08 0.00 1.43 0.00 0.00 31.44 31.72 1ji5 n GLU 120 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 177.13 177.49 1ji5 h MET 121 N 0.00 -1.08 -0.78 3.44 2.86 -1.93 0.46 114.93 117.91 1ji5 h MET 121 Ca 0.00 0.07 0.09 0.00 -2.06 0.00 0.00 59.70 57.80 1ji5 h MET 121 Cb 0.33 0.24 -0.05 0.00 0.06 0.00 0.00 31.60 32.18 1ji5 h MET 121 CO 0.00 -0.72 0.51 1.15 1.06 0.00 0.00 176.91 178.91 1ji5 h THR 122 N -1.14 0.96 -0.66 2.22 2.02 -1.91 0.06 112.91 114.46 1ji5 h THR 122 Ca -0.11 -0.25 -0.00 0.00 0.77 0.00 0.00 66.41 66.81 1ji5 h THR 122 Cb 0.86 0.16 -0.03 0.00 -1.74 0.00 0.00 68.15 67.40 1ji5 h THR 122 CO 0.19 0.13 0.41 -1.28 0.37 0.00 0.00 175.52 175.34 1ji5 h SER 123 N 0.74 0.78 -0.57 4.18 0.87 -1.14 -0.36 113.55 118.05 1ji5 h SER 123 Ca 0.35 -0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.87 1ji5 h SER 123 Cb 0.41 -0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 62.14 1ji5 h SER 123 CO -0.13 0.60 0.37 -0.78 -0.53 0.00 0.00 176.83 176.36 1ji5 h ASP 124 N 0.90 0.67 -0.06 6.23 3.58 0.18 0.43 116.42 128.35 1ji5 h ASP 124 Ca 0.24 -0.03 0.02 0.00 0.42 0.00 0.00 57.03 57.68 1ji5 h ASP 124 Cb -0.05 -0.17 -0.03 0.00 1.72 0.00 0.00 39.33 40.81 1ji5 h ASP 124 CO -0.05 0.50 -0.08 0.25 -2.88 0.00 0.00 179.24 176.98 1ji5 h LEU 125 N 0.78 -0.24 -0.97 2.28 5.85 -0.63 -1.79 115.31 120.59 1ji5 h LEU 125 Ca 0.21 0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.96 1ji5 h LEU 125 Cb -0.07 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.04 1ji5 h LEU 125 CO -0.04 -0.11 0.47 -0.07 -0.34 0.00 0.00 178.44 178.34 1ji5 h LEU 126 N -0.11 1.07 -0.94 2.25 4.07 -0.56 -2.39 115.31 118.70 1ji5 h LEU 126 Ca 0.05 -0.09 0.10 0.00 0.08 0.00 0.00 57.88 58.02 1ji5 h LEU 126 Cb 0.18 -0.27 -0.08 0.00 1.08 0.00 0.00 40.66 41.57 1ji5 h LEU 126 CO -0.13 0.86 0.58 0.25 -1.08 0.00 0.00 178.44 178.93 1ji5 h LEU 127 N 1.20 0.87 -0.07 1.67 5.85 0.53 -1.60 115.31 123.76 1ji5 h LEU 127 Ca 0.30 0.04 0.00 0.00 0.84 0.00 0.00 57.88 59.06 1ji5 h LEU 127 Cb 0.03 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 40.92 1ji5 h LEU 127 CO -0.05 0.50 0.04 1.23 -0.34 0.00 0.00 178.44 179.82 1ji5 h GLY 128 N 0.98 0.10 0.73 3.75 0.00 -0.81 -1.46 103.07 106.34 1ji5 h GLY 128 Ca 0.45 -0.03 0.06 0.00 0.00 0.00 0.00 47.33 47.81 1ji5 h GLY 128 CO -0.23 0.03 0.53 -2.22 0.00 0.00 0.00 176.54 174.64 1ji5 h ILE 129 N 0.09 1.04 -0.03 2.60 2.04 -1.33 -0.54 117.51 121.38 1ji5 h ILE 129 Ca 0.03 -0.33 0.03 0.00 1.00 0.00 0.00 64.86 65.58 1ji5 h ILE 129 Cb -0.00 -0.01 -0.03 0.00 -0.74 0.00 0.00 36.82 36.04 1ji5 h ILE 129 CO -0.02 0.18 -0.13 0.22 0.00 0.00 0.00 178.15 178.40 1ji5 h TYR 130 N 0.97 -0.34 -0.40 1.37 3.20 -0.86 0.85 116.97 121.77 1ji5 h TYR 130 Ca 0.37 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.29 1ji5 h TYR 130 Cb 0.16 0.15 -0.04 0.00 1.54 0.00 0.00 36.73 38.55 1ji5 h TYR 130 CO -0.03 -0.20 0.17 1.15 -1.64 0.00 0.00 178.16 177.61 1ji5 h THR 131 N -0.21 0.93 0.33 1.81 2.02 -0.64 -1.04 112.91 116.11 1ji5 h THR 131 Ca 0.06 -0.12 0.00 0.00 0.77 0.00 0.00 66.41 67.12 1ji5 h THR 131 Cb 0.28 0.54 -0.03 0.00 -1.74 0.00 0.00 68.15 67.21 1ji5 h THR 131 CO -0.15 0.06 -0.42 -0.08 0.37 0.00 0.00 175.52 175.31 1ji5 h GLU 132 N 0.35 -0.76 -0.84 6.66 4.81 -0.37 -2.78 114.58 121.66 1ji5 h GLU 132 Ca 0.18 0.05 0.02 0.00 -0.13 0.00 0.00 59.36 59.48 1ji5 h GLU 132 Cb 0.12 0.17 -0.04 0.00 0.63 0.00 0.00 28.75 29.63 1ji5 h GLU 132 CO -0.15 -0.51 0.55 -0.07 -0.73 0.00 0.00 179.01 178.10 1ji5 h LEU 133 N -0.79 0.95 -0.99 1.64 3.38 -0.71 -2.63 115.31 116.16 1ji5 h LEU 133 Ca -0.02 -0.02 0.14 0.00 0.09 0.00 0.00 57.88 58.07 1ji5 h LEU 133 Cb 0.73 -0.23 -0.09 0.00 0.09 0.00 0.00 40.66 41.16 1ji5 h LEU 133 CO -0.12 0.68 0.62 -0.33 0.09 0.00 0.00 178.44 179.38 1ji5 h GLU 134 N 1.12 0.89 -0.03 1.13 5.08 -0.96 0.32 114.58 122.13 1ji5 h GLU 134 Ca 0.32 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.62 1ji5 h GLU 134 Cb -0.09 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 28.96 1ji5 h GLU 134 CO -0.08 0.59 -0.01 -0.22 -1.00 0.00 0.00 179.01 178.29 1ji5 h LYS 135 N 0.92 0.06 -0.17 2.33 3.64 -1.22 -2.62 116.57 119.50 1ji5 h LYS 135 Ca 0.51 -0.02 0.05 0.00 -1.27 0.00 0.00 60.65 59.92 1ji5 h LYS 135 Cb 0.59 -0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.36 1ji5 h LYS 135 CO -0.30 0.41 -0.14 0.45 -2.27 0.00 0.00 179.45 177.61 1ji5 h HIS 136 N -0.30 -0.34 -0.80 1.91 3.86 -0.93 -1.68 115.15 116.88 1ji5 h HIS 136 Ca 0.01 0.02 0.18 0.00 -1.16 0.00 0.00 60.37 59.42 1ji5 h HIS 136 Cb 0.39 0.18 -0.11 0.00 1.06 0.00 0.00 27.41 28.92 1ji5 h HIS 136 CO 0.05 -0.20 0.27 0.00 0.86 0.00 0.00 177.93 178.91 1ji5 h ALA 137 N 0.97 1.14 -0.03 2.45 0.00 -0.39 0.56 119.26 123.96 1ji5 h ALA 137 Ca 0.11 0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1ji5 h ALA 137 Cb 0.30 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 1ji5 h ALA 137 CO -0.26 -0.31 0.01 2.35 0.00 0.00 0.00 179.25 181.04 1ji5 h TRP 138 N 0.35 0.04 -0.39 0.00 7.01 -0.94 0.30 115.95 122.32 1ji5 h TRP 138 Ca 0.47 -0.00 -0.04 0.00 2.11 0.00 0.00 58.89 61.43 1ji5 h TRP 138 Cb 0.81 -0.01 -0.02 0.00 -2.10 0.00 0.00 29.16 27.84 1ji5 h TRP 138 CO -0.20 0.14 0.10 0.52 -2.79 0.00 0.00 178.44 176.21 1ji5 h MET 139 N -0.07 0.62 -0.04 2.65 0.00 -0.40 0.32 114.93 118.01 1ji5 h MET 139 Ca 0.01 -0.14 0.01 0.00 0.00 0.00 0.00 59.70 59.58 1ji5 h MET 139 Cb 0.12 -0.08 -0.02 0.00 0.00 0.00 0.00 31.60 31.62 1ji5 h MET 139 CO -0.00 0.64 -0.04 -0.07 0.00 0.00 0.00 176.91 177.43 1ji5 h LEU 140 N 0.48 -0.13 -0.07 1.22 4.07 0.14 -0.67 115.31 120.35 1ji5 h LEU 140 Ca 0.12 0.03 0.03 0.00 0.08 0.00 0.00 57.88 58.14 1ji5 h LEU 140 Cb 0.29 0.07 -0.03 0.00 1.08 0.00 0.00 40.66 42.07 1ji5 h LEU 140 CO -0.00 -0.06 -0.09 -0.09 -1.08 0.00 0.00 178.44 177.12 1ji5 h ARG 141 N -0.06 -0.12 -0.07 1.13 2.43 -0.12 -1.43 114.38 116.15 1ji5 h ARG 141 Ca 0.03 0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.23 1ji5 h ARG 141 Cb 0.11 0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1ji5 h ARG 141 CO -0.08 -0.08 0.06 0.00 -1.51 0.00 0.00 179.97 178.37 1ji5 h ALA 142 N 0.92 1.80 -0.61 2.80 0.00 -0.13 0.57 119.26 124.61 1ji5 h ALA 142 Ca 0.06 -0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 1ji5 h ALA 142 Cb 0.20 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1ji5 h ALA 142 CO -0.14 -0.10 -0.01 0.35 0.00 0.00 0.00 179.25 179.35 1ji5 h PHE 143 N 0.00 1.17 0.00 0.00 3.57 -0.03 -3.38 116.94 118.27 1ji5 h PHE 143 Ca 0.03 -0.20 0.00 0.00 3.53 0.00 0.00 57.97 61.33 1ji5 h PHE 143 Cb 0.15 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 38.59 1ji5 h PHE 143 CO 0.00 1.03 0.00 1.28 -2.23 0.00 0.00 178.31 178.39 1ji5 n LEU 144 N -4.17 2.53 0.00 0.59 7.99 0.01 -5.11 117.00 118.83 1ji5 n LEU 144 Ca 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 56.01 56.04 1ji5 n LEU 144 Cb 0.35 -0.02 0.00 0.00 -0.11 0.00 0.00 43.42 43.65 1ji5 n LEU 144 CO 0.44 -0.02 0.00 0.59 -1.51 0.00 0.00 177.39 176.90