#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 1.43 -0.81 5.09 2.07 -1.98 -3.09 116.25 118.96 1ji5 h VAL 5 Ca 0.00 -2.67 0.21 0.00 0.82 0.00 0.00 66.70 65.06 1ji5 h VAL 5 Cb 0.00 2.63 -0.04 0.00 -1.52 0.00 0.00 31.29 32.36 1ji5 h VAL 5 CO 0.00 0.79 0.56 0.40 0.02 0.00 0.00 177.57 179.34 1ji5 h ILE 6 N 0.17 0.66 -0.10 4.57 2.04 -1.98 0.18 117.51 123.06 1ji5 h ILE 6 Ca -0.11 -0.06 -0.20 0.00 1.00 0.00 0.00 64.86 65.49 1ji5 h ILE 6 Cb 1.74 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 38.29 1ji5 h ILE 6 CO 0.18 0.03 -0.77 -0.08 0.00 0.00 0.00 178.15 177.51 1ji5 h GLU 7 N 0.18 0.56 0.17 2.37 4.57 -1.96 0.88 114.58 121.35 1ji5 h GLU 7 Ca 0.40 -0.47 -0.01 0.00 -1.18 0.00 0.00 59.36 58.10 1ji5 h GLU 7 Cb 1.30 0.10 0.00 0.00 -0.16 0.00 0.00 28.75 29.99 1ji5 h GLU 7 CO -0.07 1.09 -0.08 0.28 -1.18 0.00 0.00 179.01 179.05 1ji5 h VAL 8 N 0.37 0.87 -0.44 0.32 2.07 -0.74 -1.81 116.25 116.89 1ji5 h VAL 8 Ca -0.04 -0.20 0.02 0.00 0.82 0.00 0.00 66.70 67.30 1ji5 h VAL 8 Cb 1.37 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 32.11 1ji5 h VAL 8 CO 0.14 0.05 0.25 -0.07 0.02 0.00 0.00 177.57 177.96 1ji5 h LEU 9 N -0.33 0.40 -1.86 2.57 4.07 -1.18 -1.76 115.31 117.22 1ji5 h LEU 9 Ca -0.02 0.01 -0.03 0.00 0.08 0.00 0.00 57.88 57.92 1ji5 h LEU 9 Cb 0.26 -0.07 -0.00 0.00 1.08 0.00 0.00 40.66 41.92 1ji5 h LEU 9 CO 0.04 0.28 -0.14 0.78 -1.08 0.00 0.00 178.44 178.33 1ji5 h ASN 10 N 0.51 0.00 0.44 -0.43 2.35 -0.69 0.20 115.58 117.96 1ji5 h ASN 10 Ca 0.18 0.00 -0.21 0.00 -0.55 0.00 0.00 56.30 55.72 1ji5 h ASN 10 Cb 0.04 0.00 -0.00 0.00 0.05 0.00 0.00 38.32 38.40 1ji5 h ASN 10 CO -0.10 0.14 -0.89 0.50 -1.65 0.00 0.00 177.43 175.44 1ji5 h LYS 11 N 0.00 0.31 -0.05 0.81 3.64 -0.68 -1.89 116.57 118.72 1ji5 h LYS 11 Ca -0.00 -0.32 0.00 0.00 -1.27 0.00 0.00 60.65 59.06 1ji5 h LYS 11 Cb 0.30 0.09 -0.00 0.00 -0.41 0.00 0.00 32.23 32.21 1ji5 h LYS 11 CO 0.02 1.02 0.03 1.96 -2.27 0.00 0.00 179.45 180.20 1ji5 h GLN 12 N 0.18 0.06 -0.22 1.90 1.08 -0.24 0.33 115.11 118.19 1ji5 h GLN 12 Ca -0.06 -0.00 0.05 0.00 -1.45 0.00 0.00 58.65 57.19 1ji5 h GLN 12 Cb 1.51 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 28.87 1ji5 h GLN 12 CO 0.14 0.05 -0.11 0.28 -0.95 0.00 0.00 178.83 178.24 1ji5 h VAL 13 N 0.05 0.65 -0.06 -0.54 2.07 -0.56 0.28 116.25 118.13 1ji5 h VAL 13 Ca 0.02 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.54 1ji5 h VAL 13 Cb 0.00 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1ji5 h VAL 13 CO -0.00 0.00 0.02 0.00 0.02 0.00 0.00 177.57 177.60 1ji5 h ALA 14 N 1.10 0.06 0.14 1.67 0.00 -1.05 -0.07 119.26 121.11 1ji5 h ALA 14 Ca 0.12 0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.05 1ji5 h ALA 14 Cb 0.27 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 1ji5 h ALA 14 CO -0.28 -0.46 -0.16 -0.44 0.00 0.00 0.00 179.25 177.92 1ji5 h ASP 15 N 0.05 -0.42 -0.92 0.00 3.32 0.20 -1.46 116.42 117.19 1ji5 h ASP 15 Ca 0.03 0.04 0.07 0.00 0.02 0.00 0.00 57.03 57.19 1ji5 h ASP 15 Cb 0.02 0.15 -0.06 0.00 0.22 0.00 0.00 39.33 39.65 1ji5 h ASP 15 CO -0.03 -0.24 0.59 -0.50 -1.72 0.00 0.00 179.24 177.35 1ji5 h TRP 16 N -0.34 1.05 -0.84 4.55 4.06 -0.32 0.43 115.95 124.55 1ji5 h TRP 16 Ca 0.01 0.03 -0.01 0.00 2.06 0.00 0.00 58.89 60.97 1ji5 h TRP 16 Cb 0.33 -0.34 -0.04 0.00 -1.00 0.00 0.00 29.16 28.11 1ji5 h TRP 16 CO -0.14 0.53 0.46 0.77 -3.56 0.00 0.00 178.44 176.50 1ji5 h SER 17 N 1.01 1.03 -0.12 -3.49 0.02 -0.51 0.14 113.55 111.64 1ji5 h SER 17 Ca 0.40 -0.08 -0.04 0.00 -0.84 0.00 0.00 61.79 61.23 1ji5 h SER 17 Cb 0.25 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 62.53 1ji5 h SER 17 CO -0.16 0.83 -0.08 0.58 -1.14 0.00 0.00 176.83 176.85 1ji5 h VAL 18 N 1.17 1.33 -0.69 2.27 2.07 -0.16 -2.97 116.25 119.27 1ji5 h VAL 18 Ca 0.30 -1.17 0.12 0.00 0.82 0.00 0.00 66.70 66.77 1ji5 h VAL 18 Cb 0.02 1.85 -0.08 0.00 -1.52 0.00 0.00 31.29 31.55 1ji5 h VAL 18 CO -0.05 0.34 0.27 -0.07 0.02 0.00 0.00 177.57 178.08 1ji5 h LEU 19 N -0.10 0.27 -0.54 2.57 -0.00 -0.36 0.63 115.31 117.78 1ji5 h LEU 19 Ca 0.02 0.09 0.11 0.00 -0.00 0.00 0.00 57.88 58.10 1ji5 h LEU 19 Cb 0.57 0.07 -0.11 0.00 -0.00 0.00 0.00 40.66 41.19 1ji5 h LEU 19 CO 0.02 0.13 -0.21 0.15 -0.00 0.00 0.00 178.44 178.53 1ji5 h PHE 20 N 0.44 -0.52 -0.13 1.13 3.04 -0.59 0.50 116.94 120.81 1ji5 h PHE 20 Ca 0.36 0.06 -0.06 0.00 3.98 0.00 0.00 57.97 62.30 1ji5 h PHE 20 Cb 0.49 0.31 -0.00 0.00 2.56 0.00 0.00 35.95 39.31 1ji5 h PHE 20 CO -0.16 -0.30 -0.17 1.15 -2.02 0.00 0.00 178.31 176.80 1ji5 h THR 21 N -0.08 1.36 -0.79 4.41 2.02 -1.27 -2.63 112.91 115.93 1ji5 h THR 21 Ca 0.25 -1.38 0.06 0.00 0.77 0.00 0.00 66.41 66.11 1ji5 h THR 21 Cb 0.47 1.97 -0.05 0.00 -1.74 0.00 0.00 68.15 68.80 1ji5 h THR 21 CO -0.60 0.40 0.52 0.50 0.37 0.00 0.00 175.52 176.71 1ji5 h LYS 22 N -0.05 0.83 -0.04 6.66 3.64 -0.15 -0.06 116.57 127.39 1ji5 h LYS 22 Ca 0.01 -0.05 -0.13 0.00 -1.27 0.00 0.00 60.65 59.21 1ji5 h LYS 22 Cb 0.73 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 1ji5 h LYS 22 CO 0.04 0.55 -0.58 -0.07 -2.27 0.00 0.00 179.45 177.12 1ji5 h LEU 23 N 0.86 0.16 -0.31 5.20 3.38 -0.01 -2.01 115.31 122.57 1ji5 h LEU 23 Ca 0.34 -0.09 -0.07 0.00 0.09 0.00 0.00 57.88 58.15 1ji5 h LEU 23 Cb 0.24 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 1ji5 h LEU 23 CO -0.12 0.71 -0.08 0.45 0.09 0.00 0.00 178.44 179.49 1ji5 h HIS 24 N 0.11 0.68 0.07 1.13 3.86 -0.79 0.15 115.15 120.37 1ji5 h HIS 24 Ca -0.00 -0.15 0.02 0.00 -1.16 0.00 0.00 60.37 59.08 1ji5 h HIS 24 Cb 1.06 -0.17 -0.05 0.00 1.06 0.00 0.00 27.41 29.32 1ji5 h HIS 24 CO 0.01 0.79 -0.37 -0.97 0.86 0.00 0.00 177.93 178.25 1ji5 h ASN 25 N 0.38 -1.09 -0.54 2.45 -0.73 -0.87 0.64 115.58 115.82 1ji5 h ASN 25 Ca 0.08 0.13 -0.01 0.00 1.87 0.00 0.00 56.30 58.36 1ji5 h ASN 25 Cb 0.57 0.42 -0.03 0.00 0.27 0.00 0.00 38.32 39.55 1ji5 h ASN 25 CO 0.03 -0.44 0.30 -0.26 -0.37 0.00 0.00 177.43 176.70 1ji5 h PHE 26 N -0.57 0.76 -0.39 0.67 -1.00 -1.32 0.45 116.94 115.54 1ji5 h PHE 26 Ca 0.04 -0.01 0.02 0.00 2.81 0.00 0.00 57.97 60.83 1ji5 h PHE 26 Cb 0.62 -0.25 -0.03 0.00 3.61 0.00 0.00 35.95 39.91 1ji5 h PHE 26 CO -0.35 0.54 0.22 1.25 -1.61 0.00 0.00 178.31 178.36 1ji5 h HIS 27 N 0.79 0.41 0.13 -0.55 -0.00 0.70 -1.83 115.15 114.80 1ji5 h HIS 27 Ca 0.20 0.01 -0.29 0.00 -0.00 0.00 0.00 60.37 60.29 1ji5 h HIS 27 Cb 0.03 -0.13 0.02 0.00 -0.00 0.00 0.00 27.41 27.34 1ji5 h HIS 27 CO 0.00 0.24 -1.25 -1.49 -0.00 0.00 0.00 177.93 175.44 1ji5 h TRP 28 N 0.45 0.90 -0.01 5.26 6.55 0.14 -3.38 115.95 125.87 1ji5 h TRP 28 Ca 0.16 -0.58 0.00 0.00 0.95 0.00 0.00 58.89 59.42 1ji5 h TRP 28 Cb 0.02 -0.07 0.00 0.00 -0.86 0.00 0.00 29.16 28.25 1ji5 h TRP 28 CO -0.08 1.43 -0.40 0.66 -1.05 0.00 0.00 178.44 179.00 1ji5 n TYR 29 N -3.74 0.00 -1.72 0.49 4.01 0.15 -4.97 117.16 111.37 1ji5 n TYR 29 Ca -0.13 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.24 1ji5 n TYR 29 Cb 0.99 -0.08 0.07 0.00 -0.31 0.00 0.00 39.34 40.01 1ji5 n TYR 29 CO 0.00 0.00 0.00 1.55 -0.46 0.00 0.00 176.86 177.95 1ji5 n VAL 30 N -0.54 4.92 -3.88 -0.72 3.14 -0.69 -5.00 118.33 115.55 1ji5 n VAL 30 Ca 0.10 -0.50 -0.09 0.00 -2.96 0.00 0.00 64.34 60.89 1ji5 n VAL 30 Cb 0.39 -1.48 -0.06 0.00 -1.06 0.00 0.00 33.84 31.63 1ji5 n VAL 30 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 1ji5 s LYS 31 N -3.35 1.16 0.00 1.45 1.02 -1.26 -4.96 119.74 113.80 1ji5 s LYS 31 Ca 0.83 -1.06 0.00 0.00 0.02 0.00 0.00 55.97 55.76 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 0.40 -0.44 0.00 0.41 -0.92 0.00 0.00 175.35 174.81 1ji5 n GLY 32 N -0.22 -1.04 0.00 -3.33 0.00 -1.26 -4.53 105.19 94.81 1ji5 n GLY 32 Ca -0.09 -2.23 0.09 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 -0.41 0.40 -0.20 1.61 -0.04 -1.26 -1.73 135.00 133.38 1ji5 n PRO 33 Ca 0.00 0.07 0.07 0.00 -0.04 0.00 0.00 63.50 63.60 1ji5 n PRO 33 Cb 0.00 -1.50 0.18 0.00 -0.04 0.00 0.00 33.50 32.14 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 -1.17 2.57 -0.00 0.54 1.13 -1.26 -4.75 117.38 114.43 1ji5 n GLN 34 Ca 0.11 -2.09 -0.00 0.00 -1.94 0.00 0.00 57.00 53.08 1ji5 n GLN 34 Cb 0.11 -1.34 -0.00 0.00 0.11 0.00 0.00 30.24 29.12 1ji5 n GLN 34 CO 0.00 0.00 0.00 0.35 -1.44 0.00 0.00 177.06 175.97 1ji5 h PHE 35 N 2.67 -0.03 -0.47 1.08 3.57 -1.57 0.26 116.94 122.45 1ji5 h PHE 35 Ca 0.00 0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.60 1ji5 h PHE 35 Cb 0.77 0.01 -0.10 0.00 2.79 0.00 0.00 35.95 39.43 1ji5 h PHE 35 CO 0.26 -0.01 -0.19 0.74 -2.23 0.00 0.00 178.31 176.88 1ji5 h PHE 36 N -0.01 -0.47 -0.61 0.41 0.04 -1.85 1.40 116.94 115.85 1ji5 h PHE 36 Ca 0.00 0.05 -0.09 0.00 2.80 0.00 0.00 57.97 60.73 1ji5 h PHE 36 Cb 0.01 0.28 -0.02 0.00 2.20 0.00 0.00 35.95 38.42 1ji5 h PHE 36 CO -0.49 -0.28 0.02 1.79 -0.60 0.00 0.00 178.31 178.75 1ji5 h THR 37 N -0.09 1.26 0.05 -1.55 1.35 -1.86 -2.22 112.91 109.85 1ji5 h THR 37 Ca 0.22 -1.12 -0.23 0.00 -0.55 0.00 0.00 66.41 64.73 1ji5 h THR 37 Cb 0.44 0.77 -0.00 0.00 -1.73 0.00 0.00 68.15 67.62 1ji5 h THR 37 CO -0.53 0.41 -1.05 -0.07 -0.25 0.00 0.00 175.52 174.03 1ji5 h LEU 38 N 0.96 0.35 -0.91 3.87 -0.00 0.46 -1.49 115.31 118.56 1ji5 h LEU 38 Ca 0.18 -0.33 0.05 0.00 -0.00 0.00 0.00 57.88 57.78 1ji5 h LEU 38 Cb 0.53 -0.11 -0.06 0.00 -0.00 0.00 0.00 40.66 41.02 1ji5 h LEU 38 CO 0.03 1.19 0.58 -0.74 -0.00 0.00 0.00 178.44 179.49 1ji5 h HIS 39 N 0.11 1.08 0.38 1.13 2.76 0.19 -1.69 115.15 119.11 1ji5 h HIS 39 Ca -0.08 0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.10 1ji5 h HIS 39 Cb 1.73 -0.35 0.00 0.00 1.55 0.00 0.00 27.41 30.34 1ji5 h HIS 39 CO 0.05 0.58 -0.18 1.49 -1.30 0.00 0.00 177.93 178.56 1ji5 h GLU 40 N 1.08 -0.49 -0.70 5.26 4.81 -1.35 -3.16 114.58 120.03 1ji5 h GLU 40 Ca 0.38 0.03 0.15 0.00 -0.13 0.00 0.00 59.36 59.80 1ji5 h GLU 40 Cb 0.11 0.11 -0.11 0.00 0.63 0.00 0.00 28.75 29.49 1ji5 h GLU 40 CO -0.15 -0.19 0.05 -0.22 -0.73 0.00 0.00 179.01 177.77 1ji5 h LYS 41 N -0.98 0.15 -0.83 1.92 1.63 -1.04 0.24 116.57 117.66 1ji5 h LYS 41 Ca -0.05 -0.01 0.03 0.00 -0.85 0.00 0.00 60.65 59.77 1ji5 h LYS 41 Cb 0.53 -0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 32.08 1ji5 h LYS 41 CO 0.09 0.10 0.55 0.74 -3.45 0.00 0.00 179.45 177.47 1ji5 h PHE 42 N 0.15 1.00 -0.45 1.91 0.04 -1.39 -0.15 116.94 118.05 1ji5 h PHE 42 Ca 0.38 0.02 -0.06 0.00 2.80 0.00 0.00 57.97 61.11 1ji5 h PHE 42 Cb 0.65 -0.34 -0.02 0.00 2.20 0.00 0.00 35.95 38.44 1ji5 h PHE 42 CO -0.35 0.60 0.03 1.49 -0.60 0.00 0.00 178.31 179.48 1ji5 h GLU 43 N 1.05 0.72 -0.37 1.51 4.81 -0.94 0.11 114.58 121.48 1ji5 h GLU 43 Ca 0.32 -0.17 -0.02 0.00 -0.13 0.00 0.00 59.36 59.36 1ji5 h GLU 43 Cb -0.02 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.25 1ji5 h GLU 43 CO -0.09 0.72 0.15 1.49 -0.73 0.00 0.00 179.01 180.55 1ji5 h GLU 44 N 0.69 0.54 -0.34 1.92 4.81 -0.47 -1.54 114.58 120.19 1ji5 h GLU 44 Ca 0.14 -0.09 -0.04 0.00 -0.13 0.00 0.00 59.36 59.24 1ji5 h GLU 44 Cb 0.38 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.66 1ji5 h GLU 44 CO 0.01 0.52 0.05 -0.07 -0.73 0.00 0.00 179.01 178.79 1ji5 h LEU 45 N 0.45 0.54 -1.05 1.64 4.07 -0.39 -2.08 115.31 118.49 1ji5 h LEU 45 Ca 0.12 -0.27 -0.01 0.00 0.08 0.00 0.00 57.88 57.81 1ji5 h LEU 45 Cb 0.17 -0.14 -0.00 0.00 1.08 0.00 0.00 40.66 41.77 1ji5 h LEU 45 CO -0.01 0.67 -0.05 0.10 -1.08 0.00 0.00 178.44 178.07 1ji5 h TYR 46 N 0.39 0.00 -0.07 1.13 -0.00 -0.76 0.55 116.97 118.21 1ji5 h TYR 46 Ca 0.10 0.00 -0.02 0.00 0.00 0.00 0.00 58.73 58.81 1ji5 h TYR 46 Cb 0.36 0.00 -0.00 0.00 0.00 0.00 0.00 36.73 37.09 1ji5 h TYR 46 CO 0.02 0.05 -0.04 1.15 -0.00 0.00 0.00 178.16 179.34 1ji5 h THR 47 N 0.00 1.34 -0.66 -0.90 2.02 -1.11 -1.42 112.91 112.19 1ji5 h THR 47 Ca -0.00 -1.10 0.01 0.00 0.77 0.00 0.00 66.41 66.10 1ji5 h THR 47 Cb 0.68 1.92 -0.04 0.00 -1.74 0.00 0.00 68.15 68.97 1ji5 h THR 47 CO 0.01 0.30 0.43 -0.33 0.37 0.00 0.00 175.52 176.30 1ji5 h GLU 48 N -0.24 0.84 -0.36 6.66 5.08 -0.94 -2.00 114.58 123.62 1ji5 h GLU 48 Ca 0.01 -0.05 0.05 0.00 -1.00 0.00 0.00 59.36 58.38 1ji5 h GLU 48 Cb 0.51 -0.19 -0.05 0.00 0.50 0.00 0.00 28.75 29.52 1ji5 h GLU 48 CO 0.01 0.55 0.06 0.66 -1.00 0.00 0.00 179.01 179.30 1ji5 h SER 49 N 0.86 -0.00 -0.73 1.42 4.64 -0.78 -0.08 113.55 118.87 1ji5 h SER 49 Ca 0.25 0.06 0.06 0.00 -0.47 0.00 0.00 61.79 61.70 1ji5 h SER 49 Cb -0.06 0.09 -0.05 0.00 -0.31 0.00 0.00 62.40 62.07 1ji5 h SER 49 CO -0.07 0.04 0.48 0.00 -0.87 0.00 0.00 176.83 176.41 1ji5 h ALA 50 N 1.27 1.69 -0.06 5.18 0.00 -0.65 -1.21 119.26 125.49 1ji5 h ALA 50 Ca 0.17 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1ji5 h ALA 50 Cb 0.20 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1ji5 h ALA 50 CO -0.23 0.19 0.04 1.15 0.00 0.00 0.00 179.25 180.40 1ji5 h THR 51 N 0.77 1.05 -0.45 0.00 2.02 -0.34 -2.89 112.91 113.07 1ji5 h THR 51 Ca 0.32 -0.15 0.05 0.00 0.77 0.00 0.00 66.41 67.40 1ji5 h THR 51 Cb 0.26 1.04 -0.05 0.00 -1.74 0.00 0.00 68.15 67.66 1ji5 h THR 51 CO -0.11 0.05 0.17 0.45 0.37 0.00 0.00 175.52 176.45 1ji5 h HIS 52 N 0.04 0.30 -0.84 3.16 3.86 -0.42 -1.54 115.15 119.71 1ji5 h HIS 52 Ca 0.02 0.02 0.20 0.00 -1.16 0.00 0.00 60.37 59.45 1ji5 h HIS 52 Cb 0.04 -0.07 -0.12 0.00 1.06 0.00 0.00 27.41 28.33 1ji5 h HIS 52 CO -0.06 0.12 0.31 0.82 0.86 0.00 0.00 177.93 179.97 1ji5 h ILE 53 N 0.35 0.48 0.25 2.45 2.04 -1.08 -0.12 117.51 121.88 1ji5 h ILE 53 Ca 0.21 -0.12 -0.34 0.00 1.00 0.00 0.00 64.86 65.61 1ji5 h ILE 53 Cb 0.19 0.10 0.04 0.00 -0.74 0.00 0.00 36.82 36.41 1ji5 h ILE 53 CO -0.20 0.06 -1.52 -0.78 0.00 0.00 0.00 178.15 175.71 1ji5 h ASP 54 N 0.35 0.83 0.46 1.72 3.58 -1.27 -2.75 116.42 119.34 1ji5 h ASP 54 Ca 0.51 -0.92 -0.02 0.00 0.42 0.00 0.00 57.03 57.01 1ji5 h ASP 54 Cb 0.93 -0.27 0.00 0.00 1.72 0.00 0.00 39.33 41.71 1ji5 h ASP 54 CO -0.53 1.73 -0.22 -0.33 -2.88 0.00 0.00 179.24 177.01 1ji5 h GLU 55 N 0.14 -0.60 0.03 0.28 5.08 -0.80 -0.10 114.58 118.61 1ji5 h GLU 55 Ca -0.27 0.04 0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1ji5 h GLU 55 Cb 2.17 0.14 -0.04 0.00 0.50 0.00 0.00 28.75 31.51 1ji5 h GLU 55 CO 0.27 -0.36 -0.27 0.82 -1.00 0.00 0.00 179.01 178.46 1ji5 h ILE 56 N -0.69 0.39 -0.34 3.13 2.04 -1.18 0.41 117.51 121.27 1ji5 h ILE 56 Ca -0.06 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.87 1ji5 h ILE 56 Cb 0.51 0.39 -0.08 0.00 -0.74 0.00 0.00 36.82 36.90 1ji5 h ILE 56 CO 0.10 0.00 -0.18 0.00 0.00 0.00 0.00 178.15 178.07 1ji5 h ALA 57 N 0.35 0.08 0.00 1.87 0.00 -1.44 0.49 119.26 120.60 1ji5 h ALA 57 Ca 0.06 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1ji5 h ALA 57 Cb 0.50 0.43 0.00 0.00 0.00 0.00 0.00 17.79 18.72 1ji5 h ALA 57 CO -0.22 -0.56 0.00 0.93 0.00 0.00 0.00 179.25 179.40 1ji5 h GLU 58 N -0.13 0.00 0.10 0.00 5.08 -0.53 0.11 114.58 119.21 1ji5 h GLU 58 Ca 0.17 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.53 1ji5 h GLU 58 Cb 0.39 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.64 1ji5 h GLU 58 CO -0.42 0.00 -0.05 -0.09 -1.00 0.00 0.00 179.01 177.45 1ji5 h ARG 59 N 0.00 -0.13 -0.13 2.33 9.65 0.44 -1.20 114.38 125.34 1ji5 h ARG 59 Ca 0.00 0.01 -0.02 0.00 -1.10 0.00 0.00 59.98 58.87 1ji5 h ARG 59 Cb 0.31 0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.91 1ji5 h ARG 59 CO 0.00 0.35 -0.02 -0.84 2.80 0.00 0.00 179.97 182.26 1ji5 h ILE 60 N -0.91 1.10 -0.06 1.20 3.07 -0.84 0.31 117.51 121.38 1ji5 h ILE 60 Ca -0.01 -0.40 -0.06 0.00 1.55 0.00 0.00 64.86 65.94 1ji5 h ILE 60 Cb 0.54 1.02 -0.01 0.00 -0.27 0.00 0.00 36.82 38.10 1ji5 h ILE 60 CO 0.02 0.13 -0.25 0.25 -1.05 0.00 0.00 178.15 177.25 1ji5 h LEU 61 N 0.19 0.10 0.00 0.16 5.85 -0.78 0.55 115.31 121.39 1ji5 h LEU 61 Ca 0.05 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.74 1ji5 h LEU 61 Cb 0.16 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.16 1ji5 h LEU 61 CO 0.00 0.36 -0.12 0.00 -0.34 0.00 0.00 178.44 178.34 1ji5 h ALA 62 N 1.65 0.93 -0.60 1.25 0.00 0.85 -3.23 119.26 120.11 1ji5 h ALA 62 Ca 0.02 0.00 -0.26 0.00 0.00 0.00 0.00 54.91 54.66 1ji5 h ALA 62 Cb 0.50 0.00 -0.16 0.00 0.00 0.00 0.00 17.79 18.13 1ji5 h ALA 62 CO 0.04 0.00 0.20 0.44 0.00 0.00 0.00 179.25 179.93 1ji5 n ILE 63 N -2.65 2.78 -0.99 0.00 -5.35 -0.54 -4.93 119.36 107.67 1ji5 n ILE 63 Ca 0.04 -2.22 0.00 0.00 -0.27 0.00 0.00 62.75 60.30 1ji5 n ILE 63 Cb 0.48 -0.36 0.00 0.00 -1.74 0.00 0.00 39.64 38.02 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 -0.90 0.38 3.96 3.28 0.00 -1.11 -5.02 105.19 105.79 1ji5 n GLY 64 Ca 0.41 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.18 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 0.19 -5.00 107.32 101.96 1ji5 s GLY 65 Ca 0.00 -1.37 0.02 0.00 0.00 0.00 0.00 44.72 43.38 1ji5 s GLY 65 CO 0.00 -0.85 -0.03 0.54 0.00 0.00 0.00 173.10 172.76 1ji5 s LYS 66 N -5.24 1.71 0.23 2.90 3.01 -1.26 -4.26 119.74 116.83 1ji5 s LYS 66 Ca 0.65 -1.37 -0.30 0.00 -1.01 0.00 0.00 55.97 53.94 1ji5 s LYS 66 Cb -0.07 -2.81 -0.10 0.00 -1.01 0.00 0.00 37.83 33.83 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 1.18 4.24 0.31 -1.68 0.04 -1.26 -4.97 135.00 132.86 1ji5 s PRO 67 Ca -0.01 2.33 -0.29 0.00 0.04 0.00 0.00 61.00 63.07 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 -0.48 1.53 0.14 0.04 0.00 0.00 177.00 178.15 1ji5 s VAL 68 N 0.28 2.18 -0.33 -0.36 -7.23 -1.26 -4.94 120.40 108.74 1ji5 s VAL 68 Ca 0.62 0.16 0.16 0.00 -1.81 0.00 0.00 61.98 61.12 1ji5 s VAL 68 Cb -0.43 -3.10 0.45 0.00 0.56 0.00 0.00 36.38 33.86 1ji5 s VAL 68 CO 0.41 0.03 1.04 0.00 -0.31 0.00 0.00 175.10 176.26 1ji5 n ALA 69 N 1.70 2.96 -3.20 1.32 0.00 -1.26 -4.95 120.51 117.07 1ji5 n ALA 69 Ca 0.06 -2.74 -0.13 0.00 0.00 0.00 0.00 53.44 50.63 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 -2.47 0.01 0.42 0.00 -4.23 -1.26 -5.02 115.64 103.09 1ji5 s THR 70 Ca 0.26 -0.11 0.09 0.00 -1.18 0.00 0.00 61.69 60.76 1ji5 s THR 70 Cb 0.44 -0.47 0.22 0.00 1.34 0.00 0.00 72.50 74.04 1ji5 s THR 70 CO 0.01 -0.06 2.01 0.24 -0.54 0.00 0.00 174.62 176.28 1ji5 h MET 71 N 5.30 0.34 -0.09 3.99 2.86 -1.99 -1.92 114.93 123.43 1ji5 h MET 71 Ca -0.27 -0.04 0.04 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 0.33 0.32 -0.25 -0.22 1.06 0.00 0.00 176.91 178.15 1ji5 h LYS 72 N 0.34 -0.32 -0.23 1.72 3.64 -2.00 -0.20 116.57 119.52 1ji5 h LYS 72 Ca 0.08 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.47 1ji5 h LYS 72 Cb 0.13 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 1ji5 h LYS 72 CO -0.00 -0.21 0.10 0.93 -2.27 0.00 0.00 179.45 177.99 1ji5 h GLU 73 N -0.33 0.34 -0.64 1.90 5.08 -1.87 -2.58 114.58 116.47 1ji5 h GLU 73 Ca 0.09 -0.06 0.13 0.00 -1.00 0.00 0.00 59.36 58.51 1ji5 h GLU 73 Cb 0.46 -0.06 -0.12 0.00 0.50 0.00 0.00 28.75 29.53 1ji5 h GLU 73 CO -0.28 0.38 -0.19 1.88 -1.00 0.00 0.00 179.01 179.80 1ji5 h TYR 74 N 0.23 -0.45 -0.81 4.33 0.99 -0.83 -0.08 116.97 120.35 1ji5 h TYR 74 Ca 0.08 0.06 0.01 0.00 2.00 0.00 0.00 58.73 60.88 1ji5 h TYR 74 Cb 0.16 0.30 -0.04 0.00 1.00 0.00 0.00 36.73 38.15 1ji5 h TYR 74 CO -0.01 -0.30 0.53 -0.07 -0.00 0.00 0.00 178.16 178.31 1ji5 h LEU 75 N -0.03 0.93 0.00 3.88 4.07 -0.82 0.50 115.31 123.84 1ji5 h LEU 75 Ca 0.30 -0.03 0.00 0.00 0.08 0.00 0.00 57.88 58.23 1ji5 h LEU 75 Cb 0.50 -0.23 0.00 0.00 1.08 0.00 0.00 40.66 42.00 1ji5 h LEU 75 CO -0.67 0.68 0.00 -1.84 -1.08 0.00 0.00 178.44 175.53 1ji5 n GLU 76 N -4.52 0.55 0.00 1.13 0.28 -0.17 -4.08 120.64 113.84 1ji5 n GLU 76 Ca 0.08 0.01 0.00 0.00 -0.16 0.00 0.00 57.16 57.09 1ji5 n GLU 76 Cb 0.02 -1.50 0.00 0.00 1.43 0.00 0.00 31.44 31.39 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 -1.81 3.84 3.06 -0.45 -5.05 119.36 117.73 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 -0.86 0.05 0.00 0.54 0.00 0.00 39.64 39.58 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 -2.97 4.89 0.00 9.51 0.15 0.17 -4.92 113.70 120.53 1ji5 s SER 78 Ca 0.00 2.61 0.15 0.00 0.70 0.00 0.00 55.95 59.42 1ji5 s SER 78 Cb 0.00 -2.62 0.25 0.00 -1.71 0.00 0.00 66.02 61.94 1ji5 s SER 78 CO 0.00 -1.81 1.15 -1.54 1.20 0.00 0.00 173.24 172.24 1ji5 n SER 79 N -1.61 2.73 -4.74 5.45 3.41 -1.26 -4.95 113.62 112.65 1ji5 n SER 79 Ca 0.14 -1.80 -0.40 0.00 -0.26 0.00 0.00 58.87 56.55 1ji5 n SER 79 Cb 0.48 -0.14 -0.05 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 -1.18 4.77 -0.15 -1.33 -1.09 -1.26 -5.01 121.20 115.94 1ji5 s ILE 80 Ca 0.24 1.66 -0.29 0.00 -2.23 0.00 0.00 60.65 60.03 1ji5 s ILE 80 Cb 0.15 -4.13 -0.01 0.00 -1.58 0.00 0.00 42.46 36.89 1ji5 s ILE 80 CO 0.21 0.33 1.11 -1.10 -1.23 0.00 0.00 174.94 174.26 1ji5 s GLN 81 N 0.14 4.31 0.38 2.79 1.11 -1.26 -4.99 119.66 122.14 1ji5 s GLN 81 Ca 0.40 1.49 -0.27 0.00 0.01 0.00 0.00 55.36 56.99 1ji5 s GLN 81 Cb -0.20 -3.63 -0.09 0.00 -1.01 0.00 0.00 33.01 28.08 1ji5 s GLN 81 CO 0.23 -0.53 1.29 -2.00 0.01 0.00 0.00 175.29 174.28 1ji5 s GLU 82 N 2.78 4.13 0.19 2.91 2.12 -1.26 -4.89 118.70 124.68 1ji5 s GLU 82 Ca 0.50 2.14 -0.33 0.00 0.36 0.00 0.00 54.97 57.64 1ji5 s GLU 82 Cb -0.19 -2.87 -0.14 0.00 0.26 0.00 0.00 34.13 31.19 1ji5 s GLU 82 CO 0.14 -0.35 1.41 0.00 -0.54 0.00 0.00 175.26 175.92 1ji5 n ALA 83 N 0.38 0.65 -2.55 6.30 0.00 -1.26 -4.98 120.51 119.05 1ji5 n ALA 83 Ca 0.02 0.44 -0.26 0.00 0.00 0.00 0.00 53.44 53.65 1ji5 n ALA 83 Cb 0.43 -2.24 -0.02 0.00 0.00 0.00 0.00 19.45 17.63 1ji5 n ALA 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ji5 s ALA 84 N 0.28 3.63 0.69 0.00 0.00 -1.26 -5.08 121.76 120.02 1ji5 s ALA 84 Ca 0.74 -0.74 0.00 0.00 0.00 0.00 0.00 51.96 51.96 1ji5 s ALA 84 Cb -0.73 -2.24 0.00 0.00 0.00 0.00 0.00 23.12 20.15 1ji5 s ALA 84 CO 0.46 0.01 0.00 0.66 0.00 0.00 0.00 175.76 176.89 1ji5 n TYR 85 N -1.59 -3.69 -0.96 0.00 4.02 -1.26 -4.46 117.16 109.21 1ji5 n TYR 85 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.86 1ji5 n TYR 85 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.87 1ji5 n TYR 85 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1ji5 n GLY 86 N 5.00 0.05 3.21 2.72 0.00 -1.26 -4.97 105.19 109.94 1ji5 n GLY 86 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 0.38 -3.93 -3.87 1.61 4.71 -1.26 -5.03 120.64 113.25 1ji5 n GLU 87 Ca 0.00 -1.16 -0.22 0.00 -0.01 0.00 0.00 57.16 55.77 1ji5 n GLU 87 Cb 0.41 -1.85 -0.04 0.00 -1.01 0.00 0.00 31.44 28.95 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 -2.14 3.42 0.10 2.62 2.01 -1.26 -4.94 115.64 115.45 1ji5 s THR 88 Ca 0.60 -1.43 -0.22 0.00 0.31 0.00 0.00 61.69 60.95 1ji5 s THR 88 Cb -0.13 -3.14 -0.13 0.00 0.01 0.00 0.00 72.50 69.11 1ji5 s THR 88 CO 0.53 -0.17 1.75 0.00 -0.69 0.00 0.00 174.62 176.04 1ji5 h ALA 89 N 1.30 0.06 -0.57 7.40 0.00 -1.95 0.41 119.26 125.91 1ji5 h ALA 89 Ca -0.44 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.37 1ji5 h ALA 89 Cb 1.25 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 1ji5 h ALA 89 CO 0.59 -0.44 0.00 0.93 0.00 0.00 0.00 179.25 180.33 1ji5 h GLU 90 N 0.06 0.98 -0.45 0.00 4.39 -1.95 -2.04 114.58 115.57 1ji5 h GLU 90 Ca 0.02 -0.29 0.06 0.00 0.34 0.00 0.00 59.36 59.49 1ji5 h GLU 90 Cb -0.01 -0.10 -0.05 0.00 -0.10 0.00 0.00 28.75 28.49 1ji5 h GLU 90 CO -0.00 0.96 0.14 0.78 -1.16 0.00 0.00 179.01 179.73 1ji5 h GLY 91 N 1.00 0.58 0.97 -3.84 0.00 -1.69 0.25 103.07 100.33 1ji5 h GLY 91 Ca 0.16 -0.07 -0.00 0.00 0.00 0.00 0.00 47.33 47.42 1ji5 h GLY 91 CO 0.03 -0.00 0.11 -0.33 0.00 0.00 0.00 176.54 176.35 1ji5 h MET 92 N 0.30 0.25 -0.53 4.80 2.86 0.16 0.72 114.93 123.49 1ji5 h MET 92 Ca 0.22 -0.02 0.01 0.00 -2.06 0.00 0.00 59.70 57.84 1ji5 h MET 92 Cb 0.23 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 31.81 1ji5 h MET 92 CO -0.24 0.21 0.35 0.28 1.06 0.00 0.00 176.91 178.57 1ji5 h VAL 93 N 0.22 1.14 -0.65 -2.22 2.07 -0.89 -1.38 116.25 114.53 1ji5 h VAL 93 Ca 0.07 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 1ji5 h VAL 93 Cb 0.02 0.35 -0.03 0.00 -1.52 0.00 0.00 31.29 30.12 1ji5 h VAL 93 CO -0.01 0.13 0.36 -0.08 0.02 0.00 0.00 177.57 177.99 1ji5 h GLU 94 N 0.72 0.91 0.46 1.57 4.81 -0.16 -1.82 114.58 121.07 1ji5 h GLU 94 Ca 0.20 -0.10 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 1ji5 h GLU 94 Cb -0.08 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.12 1ji5 h GLU 94 CO -0.04 0.68 -0.26 0.00 -0.73 0.00 0.00 179.01 178.66 1ji5 h ALA 95 N 1.18 -0.68 0.00 2.92 0.00 0.14 -2.10 119.26 120.72 1ji5 h ALA 95 Ca 0.23 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 1ji5 h ALA 95 Cb 0.04 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1ji5 h ALA 95 CO -0.04 -0.89 -0.26 -0.84 0.00 0.00 0.00 179.25 177.22 1ji5 h ILE 96 N -0.68 0.53 -0.48 0.00 -2.65 -1.32 -2.10 117.51 110.81 1ji5 h ILE 96 Ca -0.06 -1.40 -0.02 0.00 1.03 0.00 0.00 64.86 64.42 1ji5 h ILE 96 Cb 0.54 1.98 -0.02 0.00 -2.05 0.00 0.00 36.82 37.28 1ji5 h ILE 96 CO 0.07 0.26 0.23 -0.03 0.03 0.00 0.00 178.15 178.70 1ji5 h MET 97 N 0.00 0.70 -0.62 0.16 4.05 -1.17 0.18 114.93 118.24 1ji5 h MET 97 Ca -0.00 -0.11 -0.06 0.00 -0.28 0.00 0.00 59.70 59.25 1ji5 h MET 97 Cb 0.96 -0.12 -0.03 0.00 -0.80 0.00 0.00 31.60 31.61 1ji5 h MET 97 CO 0.03 0.60 0.14 0.87 0.23 0.00 0.00 176.91 178.78 1ji5 h LYS 98 N 0.64 1.00 -0.71 0.39 1.57 -1.16 -1.94 116.57 116.36 1ji5 h LYS 98 Ca 0.17 -0.24 0.06 0.00 -1.87 0.00 0.00 60.65 58.76 1ji5 h LYS 98 Cb 0.13 -0.13 -0.06 0.00 0.08 0.00 0.00 32.23 32.26 1ji5 h LYS 98 CO -0.02 0.91 0.41 -0.44 -0.57 0.00 0.00 179.45 179.74 1ji5 h ASP 99 N 0.91 0.62 -0.36 0.86 3.45 -0.75 0.12 116.42 121.28 1ji5 h ASP 99 Ca 0.19 0.03 -0.02 0.00 0.43 0.00 0.00 57.03 57.66 1ji5 h ASP 99 Cb 0.37 -0.10 -0.02 0.00 -0.56 0.00 0.00 39.33 39.02 1ji5 h ASP 99 CO 0.00 0.40 0.15 1.88 -1.57 0.00 0.00 179.24 180.10 1ji5 h TYR 100 N 0.76 0.54 -0.58 4.55 0.99 -0.31 -2.11 116.97 120.79 1ji5 h TYR 100 Ca 0.31 -0.04 -0.02 0.00 2.00 0.00 0.00 58.73 60.98 1ji5 h TYR 100 Cb 0.17 -0.16 -0.03 0.00 1.00 0.00 0.00 36.73 37.71 1ji5 h TYR 100 CO -0.07 0.49 0.28 0.93 -0.00 0.00 0.00 178.16 179.80 1ji5 h GLU 101 N 0.43 0.84 0.00 4.88 5.08 -0.71 -0.64 114.58 124.46 1ji5 h GLU 101 Ca 0.12 -0.12 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1ji5 h GLU 101 Cb 0.18 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1ji5 h GLU 101 CO -0.01 0.68 0.00 0.52 -1.00 0.00 0.00 179.01 179.20 1ji5 h MET 102 N 0.80 0.00 0.00 2.33 2.86 -0.61 -1.45 114.93 118.85 1ji5 h MET 102 Ca 0.20 0.00 -0.20 0.00 -2.06 0.00 0.00 59.70 57.64 1ji5 h MET 102 Cb 0.11 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.74 1ji5 h MET 102 CO -0.03 0.00 -1.28 1.98 1.06 0.00 0.00 176.91 178.64 1ji5 h MET 103 N 0.00 0.00 -0.66 1.72 4.05 -0.48 -3.27 114.93 116.29 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 0.24 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 31.00 1ji5 h MET 103 CO 0.00 0.50 0.43 -0.07 0.23 0.00 0.00 176.91 178.00 1ji5 h LEU 104 N 0.00 0.73 -0.10 3.39 3.38 -0.06 -0.44 115.31 122.20 1ji5 h LEU 104 Ca -0.15 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.81 1ji5 h LEU 104 Cb 1.71 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 42.28 1ji5 h LEU 104 CO 0.07 0.52 0.06 -0.37 0.09 0.00 0.00 178.44 178.81 1ji5 h VAL 105 N 0.86 1.08 0.00 1.22 -1.51 -1.64 -0.63 116.25 115.63 1ji5 h VAL 105 Ca 0.25 -0.22 -0.00 0.00 -1.23 0.00 0.00 66.70 65.50 1ji5 h VAL 105 Cb -0.06 1.04 -0.00 0.00 -2.13 0.00 0.00 31.29 30.15 1ji5 h VAL 105 CO -0.07 0.07 -0.02 -0.33 -1.23 0.00 0.00 177.57 175.99 1ji5 h GLU 106 N 0.08 0.00 -0.02 5.19 5.08 -1.52 -1.56 114.58 121.83 1ji5 h GLU 106 Ca 0.04 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.36 1ji5 h GLU 106 Cb 0.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1ji5 h GLU 106 CO -0.01 0.02 -0.12 -0.07 -1.00 0.00 0.00 179.01 177.84 1ji5 h LEU 107 N 0.00 0.14 -0.46 1.33 3.38 -0.23 0.24 115.31 119.71 1ji5 h LEU 107 Ca -0.00 -0.69 0.08 0.00 0.09 0.00 0.00 57.88 57.36 1ji5 h LEU 107 Cb 0.04 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 40.68 1ji5 h LEU 107 CO 0.00 0.80 0.04 0.11 0.09 0.00 0.00 178.44 179.49 1ji5 h LYS 108 N -0.52 0.16 -0.58 1.13 1.57 -0.54 0.30 116.57 118.08 1ji5 h LYS 108 Ca -0.01 -0.01 0.04 0.00 -1.87 0.00 0.00 60.65 58.80 1ji5 h LYS 108 Cb 0.80 -0.04 -0.04 0.00 0.08 0.00 0.00 32.23 33.04 1ji5 h LYS 108 CO 0.02 0.10 0.34 0.87 -0.57 0.00 0.00 179.45 180.21 1ji5 h LYS 109 N 0.16 0.63 -0.59 3.15 1.57 -1.31 -1.46 116.57 118.73 1ji5 h LYS 109 Ca 0.23 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 59.00 1ji5 h LYS 109 Cb 0.32 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.46 1ji5 h LYS 109 CO -0.34 0.42 0.39 0.78 -0.57 0.00 0.00 179.45 180.13 1ji5 h GLY 110 N 0.65 0.78 1.83 3.86 0.00 0.16 -1.82 103.07 108.54 1ji5 h GLY 110 Ca 0.25 -0.27 -0.18 0.00 0.00 0.00 0.00 47.33 47.13 1ji5 h GLY 110 CO -0.13 0.24 -0.80 -0.33 0.00 0.00 0.00 176.54 175.51 1ji5 h MET 111 N 0.69 0.15 0.39 4.80 2.86 0.15 -1.96 114.93 122.01 1ji5 h MET 111 Ca 0.24 -0.15 -0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1ji5 h MET 111 Cb 0.09 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 1ji5 h MET 111 CO -0.06 0.87 -0.32 0.93 1.06 0.00 0.00 176.91 179.39 1ji5 h GLU 112 N 0.09 -0.67 -0.54 1.72 4.39 -0.47 0.64 114.58 119.74 1ji5 h GLU 112 Ca -0.03 0.05 0.02 0.00 0.34 0.00 0.00 59.36 59.74 1ji5 h GLU 112 Cb 1.40 0.15 -0.03 0.00 -0.10 0.00 0.00 28.75 30.18 1ji5 h GLU 112 CO 0.12 -0.45 0.36 0.97 -1.16 0.00 0.00 179.01 178.85 1ji5 h ILE 113 N -0.69 1.09 -0.19 3.13 -0.00 -1.49 0.10 117.51 119.45 1ji5 h ILE 113 Ca -0.05 -0.23 -0.01 0.00 -0.00 0.00 0.00 64.86 64.58 1ji5 h ILE 113 Cb 0.59 0.37 -0.01 0.00 -0.00 0.00 0.00 36.82 37.76 1ji5 h ILE 113 CO -0.00 0.12 0.10 0.00 -0.00 0.00 0.00 178.15 178.36 1ji5 h ALA 114 N 1.68 0.25 -0.75 0.18 0.00 -1.12 0.11 119.26 119.61 1ji5 h ALA 114 Ca 0.21 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1ji5 h ALA 114 Cb 0.03 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1ji5 h ALA 114 CO -0.05 -0.19 0.23 1.96 0.00 0.00 0.00 179.25 181.19 1ji5 h GLN 115 N 0.19 1.16 0.00 0.00 4.20 -0.00 0.12 115.11 120.78 1ji5 h GLN 115 Ca 0.07 -0.25 -0.07 0.00 0.06 0.00 0.00 58.65 58.46 1ji5 h GLN 115 Cb 0.11 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.71 1ji5 h GLN 115 CO -0.01 0.99 -0.32 -0.91 -0.67 0.00 0.00 178.83 177.91 1ji5 h ASN 116 N 1.11 0.00 -0.34 1.46 -0.26 -0.46 -1.66 115.58 115.43 1ji5 h ASN 116 Ca 0.24 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.98 1ji5 h ASN 116 Cb 0.32 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.58 1ji5 h ASN 116 CO -0.01 0.32 0.00 -1.20 -1.06 0.00 0.00 177.43 175.48 1ji5 n SER 117 N -4.14 3.74 -3.57 5.81 7.64 0.36 -4.91 113.62 118.56 1ji5 n SER 117 Ca -0.02 -2.53 -0.24 0.00 1.01 0.00 0.00 58.87 57.09 1ji5 n SER 117 Cb 0.36 -0.60 0.05 0.00 -1.01 0.00 0.00 64.21 63.01 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 0.38 -4.59 -3.08 6.43 2.03 -0.62 -4.97 116.55 112.12 1ji5 n ASP 118 Ca 0.16 -0.88 -0.19 0.00 0.52 0.00 0.00 54.79 54.40 1ji5 n ASP 118 Cb 0.79 -4.07 -0.03 0.00 -0.72 0.00 0.00 41.12 37.09 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 -2.93 -0.49 0.07 1.67 2.03 0.37 -4.93 116.55 112.34 1ji5 n ASP 119 Ca -0.14 -2.89 0.10 0.00 0.52 0.00 0.00 54.79 52.38 1ji5 n ASP 119 Cb 0.62 -0.03 0.42 0.00 -0.72 0.00 0.00 41.12 41.41 1ji5 n ASP 119 CO 0.00 0.00 0.00 -1.84 -1.92 0.00 0.00 177.20 173.44 1ji5 n GLU 120 N 1.29 0.11 0.39 -0.67 0.28 -1.26 -2.57 120.64 118.21 1ji5 n GLU 120 Ca 0.18 0.32 -0.15 0.00 -0.16 0.00 0.00 57.16 57.35 1ji5 n GLU 120 Cb 0.57 -1.69 -0.07 0.00 1.43 0.00 0.00 31.44 31.68 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 -0.96 -0.69 3.44 2.86 -1.93 0.52 114.93 118.17 1ji5 h MET 121 Ca 0.00 0.07 0.10 0.00 -2.06 0.00 0.00 59.70 57.80 1ji5 h MET 121 Cb 0.34 0.22 -0.04 0.00 0.06 0.00 0.00 31.60 32.17 1ji5 h MET 121 CO 0.00 -0.64 0.45 1.15 1.06 0.00 0.00 176.91 178.93 1ji5 h THR 122 N -1.02 0.92 -0.67 2.22 2.02 -1.92 0.80 112.91 115.26 1ji5 h THR 122 Ca -0.10 -0.19 -0.02 0.00 0.77 0.00 0.00 66.41 66.87 1ji5 h THR 122 Cb 0.77 0.32 -0.03 0.00 -1.74 0.00 0.00 68.15 67.47 1ji5 h THR 122 CO 0.17 0.10 0.35 -1.28 0.37 0.00 0.00 175.52 175.23 1ji5 h SER 123 N 0.55 0.85 -0.47 4.18 0.87 -1.15 -0.55 113.55 117.83 1ji5 h SER 123 Ca 0.32 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.77 1ji5 h SER 123 Cb 0.51 -0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 62.23 1ji5 h SER 123 CO -0.10 0.71 0.29 -0.78 -0.53 0.00 0.00 176.83 176.42 1ji5 h ASP 124 N 0.92 0.55 -0.11 6.23 3.58 0.24 0.44 116.42 128.27 1ji5 h ASP 124 Ca 0.23 -0.04 0.04 0.00 0.42 0.00 0.00 57.03 57.68 1ji5 h ASP 124 Cb 0.07 -0.14 -0.04 0.00 1.72 0.00 0.00 39.33 40.94 1ji5 h ASP 124 CO -0.04 0.43 -0.12 0.25 -2.88 0.00 0.00 179.24 176.89 1ji5 h LEU 125 N 0.63 -0.37 -0.97 2.28 5.85 -0.74 -1.89 115.31 120.10 1ji5 h LEU 125 Ca 0.17 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.95 1ji5 h LEU 125 Cb -0.03 0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.14 1ji5 h LEU 125 CO -0.03 -0.16 0.52 -0.07 -0.34 0.00 0.00 178.44 178.36 1ji5 h LEU 126 N -0.15 1.10 -0.93 2.25 4.07 -0.57 -2.38 115.31 118.71 1ji5 h LEU 126 Ca 0.08 -0.08 0.09 0.00 0.08 0.00 0.00 57.88 58.05 1ji5 h LEU 126 Cb 0.26 -0.28 -0.07 0.00 1.08 0.00 0.00 40.66 41.65 1ji5 h LEU 126 CO -0.20 0.86 0.57 0.25 -1.08 0.00 0.00 178.44 178.84 1ji5 h LEU 127 N 1.25 0.87 -0.12 1.67 5.85 0.54 -1.67 115.31 123.70 1ji5 h LEU 127 Ca 0.32 0.03 0.00 0.00 0.84 0.00 0.00 57.88 59.07 1ji5 h LEU 127 Cb -0.02 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.86 1ji5 h LEU 127 CO -0.06 0.52 0.08 1.23 -0.34 0.00 0.00 178.44 179.87 1ji5 h GLY 128 N 0.99 0.17 0.72 3.75 0.00 -0.82 -1.25 103.07 106.61 1ji5 h GLY 128 Ca 0.43 -0.06 0.07 0.00 0.00 0.00 0.00 47.33 47.76 1ji5 h GLY 128 CO -0.22 0.06 0.58 -2.22 0.00 0.00 0.00 176.54 174.74 1ji5 h ILE 129 N 0.16 1.05 0.06 2.60 2.04 -1.36 -0.40 117.51 121.66 1ji5 h ILE 129 Ca 0.04 -0.36 0.02 0.00 1.00 0.00 0.00 64.86 65.56 1ji5 h ILE 129 Cb -0.02 -0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 35.95 1ji5 h ILE 129 CO -0.01 0.19 -0.17 0.22 0.00 0.00 0.00 178.15 178.38 1ji5 h TYR 130 N 1.05 -0.44 -0.47 1.37 3.20 -0.76 0.86 116.97 121.78 1ji5 h TYR 130 Ca 0.40 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.32 1ji5 h TYR 130 Cb 0.18 0.19 -0.04 0.00 1.54 0.00 0.00 36.73 38.60 1ji5 h TYR 130 CO -0.02 -0.25 0.22 1.15 -1.64 0.00 0.00 178.16 177.62 1ji5 h THR 131 N -0.31 0.94 0.25 1.81 2.02 -0.55 -1.21 112.91 115.86 1ji5 h THR 131 Ca 0.04 -0.15 0.01 0.00 0.77 0.00 0.00 66.41 67.07 1ji5 h THR 131 Cb 0.35 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 67.19 1ji5 h THR 131 CO -0.12 0.08 -0.32 -0.08 0.37 0.00 0.00 175.52 175.45 1ji5 h GLU 132 N 0.44 -0.60 -0.85 6.66 4.81 -0.42 -2.83 114.58 121.78 1ji5 h GLU 132 Ca 0.21 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.47 1ji5 h GLU 132 Cb 0.14 0.14 -0.04 0.00 0.63 0.00 0.00 28.75 29.61 1ji5 h GLU 132 CO -0.16 -0.40 0.50 -0.07 -0.73 0.00 0.00 179.01 178.15 1ji5 h LEU 133 N -0.62 1.04 -0.92 1.64 3.38 -0.67 -2.64 115.31 116.51 1ji5 h LEU 133 Ca -0.00 -0.08 0.12 0.00 0.09 0.00 0.00 57.88 58.02 1ji5 h LEU 133 Cb 0.59 -0.26 -0.09 0.00 0.09 0.00 0.00 40.66 41.00 1ji5 h LEU 133 CO -0.10 0.81 0.55 -0.33 0.09 0.00 0.00 178.44 179.45 1ji5 h GLU 134 N 1.18 0.82 -0.01 1.13 5.08 -1.04 0.29 114.58 122.03 1ji5 h GLU 134 Ca 0.30 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.61 1ji5 h GLU 134 Cb -0.03 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.04 1ji5 h GLU 134 CO -0.06 0.54 -0.00 -0.22 -1.00 0.00 0.00 179.01 178.28 1ji5 h LYS 135 N 0.84 0.01 -0.14 2.33 3.64 -1.26 -2.52 116.57 119.47 1ji5 h LYS 135 Ca 0.47 -0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.89 1ji5 h LYS 135 Cb 0.52 -0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.29 1ji5 h LYS 135 CO -0.29 0.33 -0.18 0.45 -2.27 0.00 0.00 179.45 177.49 1ji5 h HIS 136 N -0.31 -0.48 -0.85 1.91 3.86 -0.97 -1.44 115.15 116.88 1ji5 h HIS 136 Ca 0.00 0.03 0.19 0.00 -1.16 0.00 0.00 60.37 59.42 1ji5 h HIS 136 Cb 0.32 0.23 -0.11 0.00 1.06 0.00 0.00 27.41 28.91 1ji5 h HIS 136 CO 0.04 -0.26 0.36 0.00 0.86 0.00 0.00 177.93 178.92 1ji5 h ALA 137 N 0.80 1.28 0.09 2.45 0.00 -0.41 0.60 119.26 124.08 1ji5 h ALA 137 Ca 0.10 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.15 1ji5 h ALA 137 Cb 0.38 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1ji5 h ALA 137 CO -0.27 -0.27 -0.04 2.35 0.00 0.00 0.00 179.25 181.01 1ji5 h TRP 138 N 0.43 -0.11 -0.39 0.00 7.01 -0.85 0.40 115.95 122.44 1ji5 h TRP 138 Ca 0.50 -0.00 -0.03 0.00 2.11 0.00 0.00 58.89 61.47 1ji5 h TRP 138 Cb 0.87 0.04 -0.02 0.00 -2.10 0.00 0.00 29.16 27.95 1ji5 h TRP 138 CO -0.15 0.01 0.12 0.52 -2.79 0.00 0.00 178.44 176.15 1ji5 h MET 139 N -0.22 0.61 -0.13 2.65 0.00 -0.30 0.36 114.93 117.90 1ji5 h MET 139 Ca -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 59.70 59.56 1ji5 h MET 139 Cb 0.18 -0.09 -0.01 0.00 0.00 0.00 0.00 31.60 31.68 1ji5 h MET 139 CO 0.02 0.61 0.08 -0.07 0.00 0.00 0.00 176.91 177.55 1ji5 h LEU 140 N 0.48 0.12 -0.11 1.22 4.07 0.23 -0.99 115.31 120.34 1ji5 h LEU 140 Ca 0.13 0.00 0.03 0.00 0.08 0.00 0.00 57.88 58.11 1ji5 h LEU 140 Cb 0.26 -0.02 -0.03 0.00 1.08 0.00 0.00 40.66 41.95 1ji5 h LEU 140 CO -0.00 0.09 -0.07 -0.09 -1.08 0.00 0.00 178.44 177.29 1ji5 h ARG 141 N 0.16 -0.06 -0.06 1.13 2.43 0.14 -1.65 114.38 116.46 1ji5 h ARG 141 Ca 0.05 0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.24 1ji5 h ARG 141 Cb -0.00 0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 29.56 1ji5 h ARG 141 CO -0.03 -0.04 0.06 0.00 -1.51 0.00 0.00 179.97 178.45 1ji5 h ALA 142 N 1.03 1.80 -0.55 2.80 0.00 -0.06 0.38 119.26 124.65 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 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1ji5 h ALA 142 CO -0.15 -0.09 -0.06 0.35 0.00 0.00 0.00 179.25 179.31 1ji5 h PHE 143 N 0.00 1.09 0.00 0.00 3.57 -0.22 -3.37 116.94 118.01 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 0.14 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 38.60 1ji5 h PHE 143 CO 0.00 1.00 0.00 1.28 -2.23 0.00 0.00 178.31 178.36 1ji5 n LEU 144 N -4.16 2.56 0.00 0.59 7.99 -0.06 -5.11 117.00 118.81 1ji5 n LEU 144 Ca 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 56.02 1ji5 n LEU 144 Cb 0.37 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.68 1ji5 n LEU 144 CO 0.44 0.00 0.00 0.59 -1.51 0.00 0.00 177.39 176.91