#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u61 s ASP 3 N 0.00 6.34 0.39 4.38 -1.08 -1.26 -4.91 116.67 120.52 1u61 s ASP 3 Ca 0.00 -2.66 0.07 0.00 -0.52 0.00 0.00 52.55 49.44 1u61 s ASP 3 Cb 0.00 -2.12 0.78 0.00 -1.46 0.00 0.00 42.92 40.12 1u61 s ASP 3 CO 0.00 -0.54 1.99 0.00 0.52 0.00 0.00 175.17 177.14 1u61 h ALA 4 N 7.68 1.59 0.00 3.66 0.00 -1.93 -1.40 119.26 128.86 1u61 h ALA 4 Ca 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1u61 h ALA 4 Cb 1.02 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.66 1u61 h ALA 4 CO 0.76 0.33 0.00 0.87 0.00 0.00 0.00 179.25 181.21 1u61 h LYS 5 N 0.51 0.00 0.00 0.00 1.57 -1.94 -3.05 116.57 113.65 1u61 h LYS 5 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1u61 h LYS 5 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1u61 h LYS 5 CO -0.01 0.00 -1.60 1.04 -0.57 0.00 0.00 179.45 178.31 1u61 n GLN 6 N -3.07 0.70 -1.96 3.15 6.02 -0.76 -5.02 117.38 116.45 1u61 n GLN 6 Ca 0.00 -0.13 -0.41 0.00 -0.01 0.00 0.00 57.00 56.45 1u61 n GLN 6 Cb 0.27 -1.39 -0.02 0.00 1.02 0.00 0.00 30.24 30.12 1u61 n GLN 6 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1u61 s LEU 7 N -3.93 4.38 0.68 1.08 2.96 -0.60 -4.96 118.68 118.28 1u61 s LEU 7 Ca -0.04 2.76 -0.17 0.00 -0.22 0.00 0.00 54.13 56.46 1u61 s LEU 7 Cb 0.11 -3.63 -0.00 0.00 0.50 0.00 0.00 46.19 43.17 1u61 s LEU 7 CO 0.72 -0.74 1.18 -0.46 -1.32 0.00 0.00 176.35 175.72 1u61 n ASN 8 N 1.95 1.46 0.02 3.68 6.94 -1.26 -4.80 115.26 123.24 1u61 n ASN 8 Ca 0.06 0.76 0.04 0.00 -0.02 0.00 0.00 54.58 55.42 1u61 n ASN 8 Cb 0.40 -1.50 0.42 0.00 -2.36 0.00 0.00 39.78 36.74 1u61 n ASN 8 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 1u61 h SER 9 N 0.18 0.44 -0.41 0.53 0.02 -1.92 -1.76 113.55 110.64 1u61 h SER 9 Ca -0.49 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 60.37 1u61 h SER 9 Cb 1.34 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 63.75 1u61 h SER 9 CO 0.51 0.35 0.01 0.25 -1.14 0.00 0.00 176.83 176.81 1u61 h LEU 10 N 0.50 0.70 -0.66 5.07 5.85 -1.91 -0.68 115.31 124.18 1u61 h LEU 10 Ca 0.13 -0.30 -0.03 0.00 0.84 0.00 0.00 57.88 58.52 1u61 h LEU 10 Cb 0.01 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 40.82 1u61 h LEU 10 CO -0.02 0.83 0.28 0.00 -0.34 0.00 0.00 178.44 179.19 1u61 h ALA 11 N 0.89 0.86 -0.65 1.25 0.00 -1.91 0.19 119.26 119.89 1u61 h ALA 11 Ca 0.12 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1u61 h ALA 11 Cb 0.47 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 1u61 h ALA 11 CO 0.02 0.46 0.43 -0.07 0.00 0.00 0.00 179.25 180.09 1u61 h LEU 12 N 0.93 0.74 -0.41 0.00 3.38 -1.14 -2.93 115.31 115.87 1u61 h LEU 12 Ca 0.22 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 58.06 1u61 h LEU 12 Cb 0.18 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1u61 h LEU 12 CO -0.02 0.53 -0.20 0.00 0.09 0.00 0.00 178.44 178.84 1u61 h ALA 13 N 1.24 0.58 0.00 1.53 0.00 -0.81 -0.07 119.26 121.73 1u61 h ALA 13 Ca 0.24 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1u61 h ALA 13 Cb -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1u61 h ALA 13 CO -0.06 0.55 0.00 0.98 0.00 0.00 0.00 179.25 180.72 1u61 n TYR 14 N -4.21 0.00 0.00 0.00 9.36 0.63 -0.45 117.16 122.49 1u61 n TYR 14 Ca -0.01 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.21 1u61 n TYR 14 Cb 0.43 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.14 1u61 n TYR 14 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1u61 n GLY 16 N 0.08 0.00 0.24 2.98 0.00 -0.04 -3.49 105.19 104.95 1u61 n GLY 16 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 1u61 n GLY 16 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1u61 h ASP 17 N 0.00 -0.63 -0.30 1.61 3.58 -0.94 0.12 116.42 119.86 1u61 h ASP 17 Ca 0.00 0.15 -0.16 0.00 0.42 0.00 0.00 57.03 57.45 1u61 h ASP 17 Cb 0.00 0.35 -0.01 0.00 1.72 0.00 0.00 39.33 41.40 1u61 h ASP 17 CO 0.00 -0.21 -0.40 0.00 -2.88 0.00 0.00 179.24 175.74 1u61 h ALA 18 N 1.23 0.63 -0.23 -0.78 0.00 -1.81 -2.23 119.26 116.07 1u61 h ALA 18 Ca 0.21 -0.46 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1u61 h ALA 18 Cb 0.41 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1u61 h ALA 18 CO -0.49 0.67 0.14 0.28 0.00 0.00 0.00 179.25 179.85 1u61 h VAL 19 N 0.70 1.09 -0.65 0.00 2.07 -1.79 -1.74 116.25 115.92 1u61 h VAL 19 Ca 0.05 -0.21 -0.09 0.00 0.82 0.00 0.00 66.70 67.28 1u61 h VAL 19 Cb 0.98 0.81 -0.02 0.00 -1.52 0.00 0.00 31.29 31.53 1u61 h VAL 19 CO 0.09 0.08 0.06 0.22 0.02 0.00 0.00 177.57 178.05 1u61 h TYR 20 N 0.29 1.19 -0.65 1.57 3.20 -0.79 -2.60 116.97 119.18 1u61 h TYR 20 Ca 0.08 -0.18 0.07 0.00 3.14 0.00 0.00 58.73 61.84 1u61 h TYR 20 Cb 0.02 -0.32 -0.06 0.00 1.54 0.00 0.00 36.73 37.91 1u61 h TYR 20 CO -0.05 1.01 0.33 1.49 -1.64 0.00 0.00 178.16 179.30 1u61 h GLU 21 N 1.02 0.57 -0.29 1.82 4.57 -1.08 -0.35 114.58 120.84 1u61 h GLU 21 Ca 0.19 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.32 1u61 h GLU 21 Cb 0.50 -0.13 -0.01 0.00 -0.16 0.00 0.00 28.75 28.94 1u61 h GLU 21 CO 0.02 0.38 0.12 0.37 -1.18 0.00 0.00 179.01 178.72 1u61 h GLN 22 N 0.59 0.42 -0.51 1.92 4.15 -1.08 0.14 115.11 120.73 1u61 h GLN 22 Ca 0.31 -0.07 0.06 0.00 0.77 0.00 0.00 58.65 59.72 1u61 h GLN 22 Cb 0.27 -0.07 -0.05 0.00 0.21 0.00 0.00 27.48 27.83 1u61 h GLN 22 CO -0.23 0.43 0.21 1.88 -1.93 0.00 0.00 178.83 179.20 1u61 h TYR 23 N 0.32 0.38 -0.27 3.99 -1.99 -1.08 -2.35 116.97 115.97 1u61 h TYR 23 Ca 0.10 0.02 -0.06 0.00 2.00 0.00 0.00 58.73 60.79 1u61 h TYR 23 Cb 0.16 -0.09 -0.01 0.00 2.00 0.00 0.00 36.73 38.79 1u61 h TYR 23 CO -0.01 0.14 -0.06 0.82 -0.00 0.00 0.00 178.16 179.05 1u61 h ILE 24 N 0.41 1.28 -0.65 -2.88 1.08 -0.67 -1.17 117.51 114.92 1u61 h ILE 24 Ca 0.24 -1.07 -0.05 0.00 -0.39 0.00 0.00 64.86 63.60 1u61 h ILE 24 Cb 0.23 1.42 -0.03 0.00 -3.07 0.00 0.00 36.82 35.37 1u61 h ILE 24 CO -0.22 0.34 0.23 0.03 -0.69 0.00 0.00 178.15 177.84 1u61 h ARG 25 N 0.28 0.99 -0.65 2.37 3.08 -0.96 -0.28 114.38 119.21 1u61 h ARG 25 Ca 0.07 -0.20 0.03 0.00 0.07 0.00 0.00 59.98 59.95 1u61 h ARG 25 Cb 0.53 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 30.39 1u61 h ARG 25 CO 0.03 0.85 0.41 -0.92 -1.07 0.00 0.00 179.97 179.26 1u61 h TYR 26 N 0.93 0.76 -0.37 3.04 3.20 -1.36 -1.79 116.97 121.38 1u61 h TYR 26 Ca 0.21 0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.11 1u61 h TYR 26 Cb 0.26 -0.25 -0.02 0.00 1.54 0.00 0.00 36.73 38.25 1u61 h TYR 26 CO 0.02 0.44 0.23 1.25 -1.64 0.00 0.00 178.16 178.46 1u61 h HIS 27 N 0.80 0.43 -0.97 -3.82 2.76 -0.53 -0.78 115.15 113.04 1u61 h HIS 27 Ca 0.26 0.01 0.01 0.00 -2.20 0.00 0.00 60.37 58.45 1u61 h HIS 27 Cb 0.01 -0.14 -0.05 0.00 1.55 0.00 0.00 27.41 28.78 1u61 h HIS 27 CO -0.05 0.26 0.64 -0.07 -1.30 0.00 0.00 177.93 177.42 1u61 h LEU 28 N 0.47 1.11 -0.59 0.26 3.38 -0.81 -1.75 115.31 117.38 1u61 h LEU 28 Ca 0.14 -0.03 -0.15 0.00 0.09 0.00 0.00 57.88 57.93 1u61 h LEU 28 Cb -0.02 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 1u61 h LEU 28 CO -0.05 0.80 -0.65 -0.07 0.09 0.00 0.00 178.44 178.56 1u61 h LEU 29 N 1.31 0.25 -0.41 1.67 3.38 -0.91 -2.12 115.31 118.49 1u61 h LEU 29 Ca 0.36 -0.15 -0.18 0.00 0.09 0.00 0.00 57.88 57.99 1u61 h LEU 29 Cb -0.14 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.53 1u61 h LEU 29 CO -0.08 0.83 -0.74 0.06 0.09 0.00 0.00 178.44 178.60 1u61 h GLN 30 N 0.15 0.37 -0.45 1.13 -0.00 -0.82 -2.72 115.11 112.78 1u61 h GLN 30 Ca -0.01 -0.31 -0.11 0.00 -0.00 0.00 0.00 58.65 58.22 1u61 h GLN 30 Cb 1.18 0.07 -0.02 0.00 -0.00 0.00 0.00 27.48 28.71 1u61 h GLN 30 CO 0.10 0.95 -0.16 0.87 -0.00 0.00 0.00 178.83 180.59 1u61 h LYS 31 N 0.25 0.85 0.00 0.06 1.57 -1.31 -3.48 116.57 114.51 1u61 h LYS 31 Ca -0.03 -0.32 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 1u61 h LYS 31 Cb 1.32 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1u61 h LYS 31 CO 0.12 0.95 0.00 0.41 -0.57 0.00 0.00 179.45 180.36 1u61 n GLY 32 N -0.30 0.81 2.40 3.86 0.00 -0.80 -4.90 105.19 106.26 1u61 n GLY 32 Ca 0.01 -0.80 -0.18 0.00 0.00 0.00 0.00 46.02 45.05 1u61 n GLY 32 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1u61 n LYS 33 N 0.00 -1.42 -4.04 1.61 5.02 -1.26 -4.98 118.16 113.09 1u61 n LYS 33 Ca 0.00 0.96 -0.12 0.00 -2.02 0.00 0.00 58.31 57.13 1u61 n LYS 33 Cb 0.00 -5.42 -0.12 0.00 -0.02 0.00 0.00 35.03 29.47 1u61 n LYS 33 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1u61 s VAL 34 N -2.85 0.35 0.43 -0.18 -7.23 -1.26 -5.13 120.40 104.53 1u61 s VAL 34 Ca 0.00 -0.77 -0.23 0.00 -1.81 0.00 0.00 61.98 59.18 1u61 s VAL 34 Cb 0.00 -0.41 -0.09 0.00 0.56 0.00 0.00 36.38 36.44 1u61 s VAL 34 CO 0.00 -0.28 1.05 -0.13 -0.31 0.00 0.00 175.10 175.43 1u61 s ARG 35 N -1.12 4.02 0.59 4.82 0.52 -1.26 -4.91 118.95 121.61 1u61 s ARG 35 Ca -0.08 1.46 0.29 0.00 -0.52 0.00 0.00 55.73 56.88 1u61 s ARG 35 Cb -0.08 -2.37 1.80 0.00 0.52 0.00 0.00 34.95 34.83 1u61 s ARG 35 CO -0.00 -0.26 2.24 -1.00 0.02 0.00 0.00 175.30 176.30 1u61 h PRO 36 N 2.13 0.00 0.00 3.54 0.13 -2.02 -0.80 132.00 134.98 1u61 h PRO 36 Ca -0.49 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.63 1u61 h PRO 36 Cb 1.22 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 1u61 h PRO 36 CO 0.61 0.00 -0.07 -2.95 -0.23 0.00 0.00 178.00 175.36 1u61 h ASN 37 N 0.00 0.00 1.20 1.44 7.08 -2.06 -2.70 115.58 120.55 1u61 h ASN 37 Ca 0.01 0.00 0.00 0.00 -3.08 0.00 0.00 56.30 53.23 1u61 h ASN 37 Cb 0.06 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.30 1u61 h ASN 37 CO -0.00 0.07 -0.56 1.56 -2.08 0.00 0.00 177.43 176.42 1u61 h GLN 38 N 0.00 0.00 -0.45 4.14 4.20 -1.51 -3.40 115.11 118.09 1u61 h GLN 38 Ca -0.00 0.00 0.06 0.00 0.06 0.00 0.00 58.65 58.77 1u61 h GLN 38 Cb 0.37 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.10 1u61 h GLN 38 CO 0.01 0.00 0.15 -0.07 -0.67 0.00 0.00 178.83 178.25 1u61 h LEU 39 N 0.00 0.14 -0.10 1.46 3.38 -1.55 -0.38 115.31 118.25 1u61 h LEU 39 Ca 0.00 0.06 0.02 0.00 0.09 0.00 0.00 57.88 58.05 1u61 h LEU 39 Cb 0.88 0.05 -0.02 0.00 0.09 0.00 0.00 40.66 41.66 1u61 h LEU 39 CO 0.00 0.11 -0.05 -0.74 0.09 0.00 0.00 178.44 177.85 1u61 h HIS 40 N 0.31 -0.11 -0.44 1.13 2.76 -1.78 0.06 115.15 117.08 1u61 h HIS 40 Ca 0.21 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.37 1u61 h HIS 40 Cb 0.22 0.06 -0.02 0.00 1.55 0.00 0.00 27.41 29.23 1u61 h HIS 40 CO -0.17 -0.08 0.19 -0.09 -1.30 0.00 0.00 177.93 176.49 1u61 h ARG 41 N -0.04 0.64 -0.75 5.26 2.43 -1.75 -2.17 114.38 118.00 1u61 h ARG 41 Ca 0.06 -0.10 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1u61 h ARG 41 Cb 0.12 -0.11 -0.04 0.00 -0.42 0.00 0.00 29.97 29.53 1u61 h ARG 41 CO -0.13 0.57 0.49 -0.07 -1.51 0.00 0.00 179.97 179.32 1u61 h LEU 42 N 0.56 0.87 -1.39 3.80 3.38 -0.73 -2.71 115.31 119.10 1u61 h LEU 42 Ca 0.15 -0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.10 1u61 h LEU 42 Cb 0.15 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 1u61 h LEU 42 CO -0.02 0.64 0.43 1.23 0.09 0.00 0.00 178.44 180.81 1u61 h GLY 43 N 1.02 0.89 1.05 0.83 0.00 -0.41 -2.66 103.07 103.79 1u61 h GLY 43 Ca 0.27 -0.32 0.09 0.00 0.00 0.00 0.00 47.33 47.37 1u61 h GLY 43 CO -0.06 0.30 0.42 -0.84 0.00 0.00 0.00 176.54 176.36 1u61 h THR 44 N 0.83 0.94 0.00 4.70 2.02 -1.07 0.17 112.91 120.49 1u61 h THR 44 Ca 0.25 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.25 1u61 h THR 44 Cb -0.03 0.37 0.00 0.00 -1.74 0.00 0.00 68.15 66.76 1u61 h THR 44 CO -0.06 0.09 0.00 -1.54 0.37 0.00 0.00 175.52 174.38 1u61 n SER 45 N -4.48 0.00 -0.07 4.18 3.41 -1.00 -1.41 113.62 114.25 1u61 n SER 45 Ca 0.10 0.49 -0.05 0.00 -0.26 0.00 0.00 58.87 59.15 1u61 n SER 45 Cb 0.32 -0.49 -0.13 0.00 -0.26 0.00 0.00 64.21 63.64 1u61 n SER 45 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1u61 n PHE 46 N -1.49 0.00 0.02 7.33 3.72 0.47 -4.78 117.46 122.72 1u61 n PHE 46 Ca 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.45 1u61 n PHE 46 Cb 0.21 -0.74 0.01 0.00 -0.94 0.00 0.00 39.48 38.02 1u61 n PHE 46 CO 0.00 0.00 0.00 1.33 -0.05 0.00 0.00 176.76 178.04 1u61 n VAL 47 N -2.51 0.33 -1.24 -4.37 0.24 -0.53 -4.46 118.33 105.78 1u61 n VAL 47 Ca -0.22 -0.67 -0.30 0.00 -2.04 0.00 0.00 64.34 61.12 1u61 n VAL 47 Cb 0.92 0.85 0.13 0.00 -1.47 0.00 0.00 33.84 34.27 1u61 n VAL 47 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1u61 s SER 48 N -0.38 3.54 0.18 -1.34 1.04 -0.50 -4.81 113.70 111.43 1u61 s SER 48 Ca 0.01 1.45 -0.13 0.00 0.48 0.00 0.00 55.95 57.76 1u61 s SER 48 Cb 0.01 -2.13 0.13 0.00 0.10 0.00 0.00 66.02 64.13 1u61 s SER 48 CO 0.01 -2.59 1.81 0.00 0.98 0.00 0.00 173.24 173.45 1u61 h ALA 49 N -1.52 0.71 -0.70 5.32 0.00 -1.92 -1.04 119.26 120.11 1u61 h ALA 49 Ca -0.49 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.39 1u61 h ALA 49 Cb 1.28 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.91 1u61 h ALA 49 CO 0.55 0.00 0.32 0.87 0.00 0.00 0.00 179.25 181.00 1u61 h LYS 50 N 0.61 1.01 -0.31 0.00 1.57 -1.92 -0.49 116.57 117.04 1u61 h LYS 50 Ca 0.23 -0.16 -0.05 0.00 -1.87 0.00 0.00 60.65 58.81 1u61 h LYS 50 Cb 0.07 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.19 1u61 h LYS 50 CO -0.12 0.81 0.02 0.00 -0.57 0.00 0.00 179.45 179.58 1u61 h ALA 51 N 1.15 0.42 -0.22 3.86 0.00 -1.79 -1.90 119.26 120.78 1u61 h ALA 51 Ca 0.24 -0.22 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 1u61 h ALA 51 Cb 0.14 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1u61 h ALA 51 CO -0.03 0.16 -0.46 1.96 0.00 0.00 0.00 179.25 180.88 1u61 h GLN 52 N 0.35 0.56 -0.49 0.00 4.20 -1.10 -1.91 115.11 116.73 1u61 h GLN 52 Ca 0.09 -0.31 -0.03 0.00 0.06 0.00 0.00 58.65 58.46 1u61 h GLN 52 Cb 0.41 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.19 1u61 h GLN 52 CO 0.01 0.90 0.19 0.00 -0.67 0.00 0.00 178.83 179.27 1u61 h ALA 53 N 1.05 0.63 -0.54 3.87 0.00 -1.05 -1.42 119.26 121.79 1u61 h ALA 53 Ca 0.03 -0.15 0.07 0.00 0.00 0.00 0.00 54.91 54.86 1u61 h ALA 53 Cb 0.98 -0.19 -0.06 0.00 0.00 0.00 0.00 17.79 18.52 1u61 h ALA 53 CO 0.09 0.24 0.21 -0.22 0.00 0.00 0.00 179.25 179.57 1u61 h LYS 54 N 0.64 0.38 -0.42 0.00 3.64 -1.10 0.59 116.57 120.30 1u61 h LYS 54 Ca 0.16 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.54 1u61 h LYS 54 Cb 0.20 -0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 31.91 1u61 h LYS 54 CO -0.01 0.25 0.25 0.28 -2.27 0.00 0.00 179.45 177.95 1u61 h VAL 55 N 0.40 1.04 -0.56 2.00 2.07 -1.00 -1.33 116.25 118.86 1u61 h VAL 55 Ca 0.26 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 67.60 1u61 h VAL 55 Cb 0.28 0.49 -0.03 0.00 -1.52 0.00 0.00 31.29 30.52 1u61 h VAL 55 CO -0.26 0.09 0.31 0.58 0.02 0.00 0.00 177.57 178.31 1u61 h VAL 56 N 0.50 1.18 -0.59 2.57 2.07 -0.32 -0.25 116.25 121.41 1u61 h VAL 56 Ca 0.17 -0.47 0.04 0.00 0.82 0.00 0.00 66.70 67.26 1u61 h VAL 56 Cb 0.02 0.47 -0.04 0.00 -1.52 0.00 0.00 31.29 30.21 1u61 h VAL 56 CO -0.08 0.20 0.33 1.88 0.02 0.00 0.00 177.57 179.92 1u61 h TYR 57 N 0.75 0.62 -0.36 1.57 0.05 -0.65 0.04 116.97 118.98 1u61 h TYR 57 Ca 0.20 0.02 0.02 0.00 0.05 0.00 0.00 58.73 59.01 1u61 h TYR 57 Cb 0.04 -0.19 -0.02 0.00 1.01 0.00 0.00 36.73 37.57 1u61 h TYR 57 CO -0.01 0.32 0.21 1.25 -1.05 0.00 0.00 178.16 178.88 1u61 h HIS 58 N 0.64 0.39 -0.48 4.88 2.76 -0.71 -0.91 115.15 121.72 1u61 h HIS 58 Ca 0.25 0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.39 1u61 h HIS 58 Cb 0.10 -0.12 -0.02 0.00 1.55 0.00 0.00 27.41 28.92 1u61 h HIS 58 CO -0.08 0.23 0.12 -0.07 -1.30 0.00 0.00 177.93 176.83 1u61 h LEU 59 N 0.43 0.73 -0.46 0.26 3.38 -0.59 -2.17 115.31 116.89 1u61 h LEU 59 Ca 0.14 -0.23 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1u61 h LEU 59 Cb 0.01 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 1u61 h LEU 59 CO -0.07 0.77 0.06 -0.07 0.09 0.00 0.00 178.44 179.22 1u61 h LEU 60 N 0.66 0.75 -0.57 1.67 3.38 -0.94 -2.38 115.31 117.88 1u61 h LEU 60 Ca 0.15 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 1u61 h LEU 60 Cb 0.33 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.85 1u61 h LEU 60 CO 0.00 0.83 0.28 -0.08 0.09 0.00 0.00 178.44 179.56 1u61 h GLU 61 N 0.64 0.82 -0.03 1.13 4.81 -1.02 -3.06 114.58 117.87 1u61 h GLU 61 Ca 0.14 -0.12 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1u61 h GLU 61 Cb 0.41 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 29.64 1u61 h GLU 61 CO 0.01 0.67 0.00 0.25 -0.73 0.00 0.00 179.01 179.21 1u61 n THR 62 N -4.55 0.02 -3.44 0.32 -2.24 -0.83 -4.94 114.28 98.62 1u61 n THR 62 Ca 0.03 -0.25 -0.25 0.00 -2.27 0.00 0.00 64.05 61.32 1u61 n THR 62 Cb 0.12 0.44 0.04 0.00 -2.10 0.00 0.00 70.33 68.83 1u61 n THR 62 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1u61 n ALA 63 N 0.13 -1.16 0.22 6.98 0.00 -0.98 -4.86 120.51 120.84 1u61 n ALA 63 Ca 0.19 0.29 0.08 0.00 0.00 0.00 0.00 53.44 53.99 1u61 n ALA 63 Cb 0.34 -4.44 0.52 0.00 0.00 0.00 0.00 19.45 15.87 1u61 n ALA 63 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1u61 h PHE 64 N -1.93 0.00 -2.78 0.00 3.57 -1.74 -3.45 116.94 110.61 1u61 h PHE 64 Ca -0.54 0.00 -0.59 0.00 3.53 0.00 0.00 57.97 60.37 1u61 h PHE 64 Cb 1.36 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 40.06 1u61 h PHE 64 CO 0.55 0.25 -0.50 -0.51 -2.23 0.00 0.00 178.31 175.86 1u61 s LEU 65 N -7.58 4.26 0.92 0.59 1.43 -1.26 -5.11 118.68 111.93 1u61 s LEU 65 Ca -0.02 0.18 -0.12 0.00 -1.03 0.00 0.00 54.13 53.13 1u61 s LEU 65 Cb 0.13 -2.86 0.14 0.00 0.03 0.00 0.00 46.19 43.64 1u61 s LEU 65 CO 0.65 0.12 1.10 0.42 0.23 0.00 0.00 176.35 178.87 1u61 s THR 66 N -1.61 2.38 0.21 5.49 -4.23 -1.26 -4.83 115.64 111.79 1u61 s THR 66 Ca 0.34 0.12 -0.08 0.00 -1.18 0.00 0.00 61.69 60.90 1u61 s THR 66 Cb -0.12 -2.70 0.15 0.00 1.34 0.00 0.00 72.50 71.17 1u61 s THR 66 CO 0.27 -0.16 1.76 1.05 -0.54 0.00 0.00 174.62 177.00 1u61 h GLU 67 N -1.59 1.18 -0.44 3.99 4.11 -1.99 -0.85 114.58 118.99 1u61 h GLU 67 Ca -0.51 -0.23 0.08 0.00 0.07 0.00 0.00 59.36 58.76 1u61 h GLU 67 Cb 1.31 -0.18 -0.06 0.00 0.50 0.00 0.00 28.75 30.31 1u61 h GLU 67 CO 0.58 0.98 0.06 1.49 0.07 0.00 0.00 179.01 182.18 1u61 h GLU 68 N 1.14 0.17 -0.52 1.06 4.81 -2.00 -1.35 114.58 117.89 1u61 h GLU 68 Ca 0.25 -0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.41 1u61 h GLU 68 Cb 0.26 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.58 1u61 h GLU 68 CO -0.01 0.11 0.07 0.93 -0.73 0.00 0.00 179.01 179.38 1u61 h GLU 69 N 0.18 0.83 0.00 1.92 5.08 -1.84 -1.94 114.58 118.81 1u61 h GLU 69 Ca 0.22 -0.20 -0.09 0.00 -1.00 0.00 0.00 59.36 58.29 1u61 h GLU 69 Cb 0.29 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1u61 h GLU 69 CO -0.31 0.79 -0.42 0.93 -1.00 0.00 0.00 179.01 178.99 1u61 h GLU 70 N 0.79 0.00 -0.29 2.33 5.08 -0.74 -2.32 114.58 119.43 1u61 h GLU 70 Ca 0.16 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.37 1u61 h GLU 70 Cb 0.38 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 1u61 h GLU 70 CO 0.01 0.42 -0.44 0.00 -1.00 0.00 0.00 179.01 178.00 1u61 h ALA 71 N 1.58 0.67 -0.36 3.43 0.00 -0.68 -0.64 119.26 123.26 1u61 h ALA 71 Ca -0.00 -0.47 0.04 0.00 0.00 0.00 0.00 54.91 54.47 1u61 h ALA 71 Cb 0.77 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 1u61 h ALA 71 CO 0.06 0.67 0.14 0.28 0.00 0.00 0.00 179.25 180.40 1u61 h VAL 72 N 0.59 0.92 -0.25 0.00 2.07 -1.07 -0.69 116.25 117.83 1u61 h VAL 72 Ca 0.04 -0.10 -0.00 0.00 0.82 0.00 0.00 66.70 67.45 1u61 h VAL 72 Cb 1.00 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 31.36 1u61 h VAL 72 CO 0.10 0.05 0.14 -0.07 0.02 0.00 0.00 177.57 177.81 1u61 h LEU 73 N 0.30 0.30 -0.31 2.57 3.38 -1.25 0.76 115.31 121.05 1u61 h LEU 73 Ca 0.16 -0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.11 1u61 h LEU 73 Cb 0.12 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.75 1u61 h LEU 73 CO -0.15 0.28 0.06 -0.09 0.09 0.00 0.00 178.44 178.62 1u61 h ARG 74 N 0.30 0.17 -0.57 1.13 2.43 -0.86 -1.58 114.38 115.40 1u61 h ARG 74 Ca 0.09 -0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.23 1u61 h ARG 74 Cb 0.04 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 29.52 1u61 h ARG 74 CO -0.02 0.11 0.28 0.00 -1.51 0.00 0.00 179.97 178.83 1u61 h ARG 75 N 0.17 0.79 0.00 0.20 3.08 -0.98 -3.11 114.38 114.53 1u61 h ARG 75 Ca 0.15 -0.09 -0.00 0.00 0.07 0.00 0.00 59.98 60.10 1u61 h ARG 75 Cb 0.16 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.06 1u61 h ARG 75 CO -0.19 0.61 -0.00 0.78 -1.07 0.00 0.00 179.97 180.09 1u61 h GLY 76 N 0.89 0.00 0.64 0.04 0.00 0.17 -2.61 103.07 102.20 1u61 h GLY 76 Ca 0.20 0.00 0.13 0.00 0.00 0.00 0.00 47.33 47.66 1u61 h GLY 76 CO -0.03 0.00 0.55 3.21 0.00 0.00 0.00 176.54 180.28 1u61 h ARG 77 N 0.00 0.00 -4.99 4.80 3.08 -1.42 -3.17 114.38 112.68 1u61 h ARG 77 Ca -0.00 0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.39 1u61 h ARG 77 Cb 0.51 0.00 -0.35 0.00 0.08 0.00 0.00 29.97 30.21 1u61 h ARG 77 CO 0.00 0.00 -0.85 -0.80 -1.07 0.00 0.00 179.97 177.25 1u61 s ASN 78 N -4.86 3.17 0.00 7.04 0.01 -0.99 -4.63 114.94 114.68 1u61 s ASN 78 Ca -0.04 -0.68 0.00 0.00 -0.71 0.00 0.00 52.86 51.43 1u61 s ASN 78 Cb 0.14 -1.44 0.00 0.00 0.41 0.00 0.00 41.25 40.36 1u61 s ASN 78 CO 0.49 -0.02 0.00 0.00 -1.51 0.00 0.00 177.10 176.06 1u61 n ALA 79 N 4.63 0.00 0.00 0.60 0.00 -1.26 -4.88 120.51 119.60 1u61 n ALA 79 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1u61 n ALA 79 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.94 1u61 n ALA 79 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1u61 n ASN 80 N 0.00 0.00 0.00 0.00 3.02 -1.26 -3.21 115.26 113.81 1u61 n ASN 80 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.55 1u61 n ASN 80 Cb 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.17 1u61 n ASN 80 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1u61 n SER 81 N -0.15 0.00 0.00 6.41 7.64 -1.26 -4.77 113.62 121.49 1u61 n SER 81 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1u61 n SER 81 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1u61 n SER 81 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1u61 n GLY 82 N -2.00 3.01 3.94 0.23 0.00 -1.20 -5.01 105.19 104.17 1u61 n GLY 82 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 1u61 n GLY 82 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1u61 s THR 83 N -1.78 5.30 -0.05 2.61 -4.23 -1.26 -5.12 115.64 111.11 1u61 s THR 83 Ca 0.00 -0.67 0.03 0.00 -1.18 0.00 0.00 61.69 59.87 1u61 s THR 83 Cb 0.00 -3.76 -0.03 0.00 1.34 0.00 0.00 72.50 70.05 1u61 s THR 83 CO 0.00 -0.14 -0.11 -0.69 -0.54 0.00 0.00 174.62 173.15 1u61 s VAL 84 N -1.80 3.38 0.38 2.29 1.01 -1.26 -4.87 120.40 119.52 1u61 s VAL 84 Ca 0.35 -0.64 -0.26 0.00 0.00 0.00 0.00 61.98 61.43 1u61 s VAL 84 Cb -0.11 -2.36 -0.11 0.00 0.00 0.00 0.00 36.38 33.80 1u61 s VAL 84 CO 0.29 0.57 1.18 -2.65 0.00 0.00 0.00 175.10 174.49 1u61 n PRO 85 N 2.18 1.79 -1.57 2.72 -0.02 -1.26 -4.88 135.00 133.95 1u61 n PRO 85 Ca -0.17 0.63 -0.37 0.00 -2.02 0.00 0.00 63.50 61.57 1u61 n PRO 85 Cb 0.53 -2.22 0.07 0.00 -0.02 0.00 0.00 33.50 31.85 1u61 n PRO 85 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1u61 n LYS 86 N 0.32 0.83 -2.31 -0.52 2.85 -1.26 -2.56 118.16 115.50 1u61 n LYS 86 Ca 0.07 0.33 -0.11 0.00 -1.05 0.00 0.00 58.31 57.55 1u61 n LYS 86 Cb 0.37 -2.28 -0.01 0.00 -0.65 0.00 0.00 35.03 32.46 1u61 n LYS 86 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 1u61 n ASN 87 N -1.35 -3.55 -4.34 -5.58 3.02 -1.26 -4.94 115.26 97.26 1u61 n ASN 87 Ca 0.14 0.23 -0.33 0.00 -0.03 0.00 0.00 54.58 54.59 1u61 n ASN 87 Cb 0.48 -3.07 -0.15 0.00 -0.61 0.00 0.00 39.78 36.43 1u61 n ASN 87 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1u61 s THR 88 N -2.48 2.91 0.20 3.41 2.01 -1.06 -5.09 115.64 115.54 1u61 s THR 88 Ca 0.00 -0.71 -0.31 0.00 0.31 0.00 0.00 61.69 60.98 1u61 s THR 88 Cb 0.00 -2.22 -0.10 0.00 0.01 0.00 0.00 72.50 70.19 1u61 s THR 88 CO 0.00 0.52 1.52 -0.62 -0.69 0.00 0.00 174.62 175.35 1u61 s ASP 89 N 0.46 6.60 0.08 3.53 2.15 -1.26 -4.88 116.67 123.35 1u61 s ASP 89 Ca -0.10 2.65 -0.20 0.00 0.43 0.00 0.00 52.55 55.33 1u61 s ASP 89 Cb -0.16 -2.61 -0.10 0.00 -0.30 0.00 0.00 42.92 39.75 1u61 s ASP 89 CO 0.05 -0.78 1.57 0.58 -0.17 0.00 0.00 175.17 176.42 1u61 h VAL 90 N 3.80 1.20 -0.66 1.11 2.07 -1.98 -1.21 116.25 120.58 1u61 h VAL 90 Ca -0.44 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 66.45 1u61 h VAL 90 Cb 1.21 1.28 -0.03 0.00 -1.52 0.00 0.00 31.29 32.23 1u61 h VAL 90 CO 0.85 0.19 0.43 1.56 0.02 0.00 0.00 177.57 180.63 1u61 h GLN 91 N 0.10 0.88 -0.44 1.57 1.08 -1.99 0.38 115.11 116.69 1u61 h GLN 91 Ca 0.06 -0.06 0.05 0.00 -1.45 0.00 0.00 58.65 57.25 1u61 h GLN 91 Cb 0.26 -0.19 -0.05 0.00 -0.05 0.00 0.00 27.48 27.45 1u61 h GLN 91 CO 0.00 0.59 0.18 1.15 -0.95 0.00 0.00 178.83 179.80 1u61 h THR 92 N 0.90 0.90 -0.68 -0.54 2.02 -1.88 -1.87 112.91 111.75 1u61 h THR 92 Ca 0.24 -0.13 -0.02 0.00 0.77 0.00 0.00 66.41 67.27 1u61 h THR 92 Cb -0.09 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 66.79 1u61 h THR 92 CO -0.05 0.07 0.34 0.22 0.37 0.00 0.00 175.52 176.46 1u61 h TYR 93 N 0.37 0.96 -0.47 3.16 3.20 -0.46 -1.03 116.97 122.70 1u61 h TYR 93 Ca 0.20 -0.04 -0.02 0.00 3.14 0.00 0.00 58.73 62.01 1u61 h TYR 93 Cb 0.16 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.11 1u61 h TYR 93 CO -0.13 0.71 0.21 0.00 -1.64 0.00 0.00 178.16 177.31 1u61 h ARG 94 N 0.94 0.68 -0.44 1.82 3.08 -0.65 -0.14 114.38 119.67 1u61 h ARG 94 Ca 0.23 -0.11 -0.07 0.00 0.07 0.00 0.00 59.98 60.10 1u61 h ARG 94 Cb 0.10 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.01 1u61 h ARG 94 CO -0.03 0.58 -0.04 0.45 -1.07 0.00 0.00 179.97 179.87 1u61 h HIS 95 N 0.61 0.79 0.27 3.04 3.86 -1.16 -0.74 115.15 121.82 1u61 h HIS 95 Ca 0.16 -0.12 -0.01 0.00 -1.16 0.00 0.00 60.37 59.24 1u61 h HIS 95 Cb 0.14 -0.21 0.00 0.00 1.06 0.00 0.00 27.41 28.40 1u61 h HIS 95 CO -0.01 0.75 -0.13 1.03 0.86 0.00 0.00 177.93 180.44 1u61 h SER 96 N 0.68 -0.31 -0.83 2.45 0.87 -0.91 -1.59 113.55 113.90 1u61 h SER 96 Ca 0.13 0.01 0.03 0.00 -1.23 0.00 0.00 61.79 60.73 1u61 h SER 96 Cb 0.47 0.08 -0.05 0.00 -0.44 0.00 0.00 62.40 62.47 1u61 h SER 96 CO 0.02 -0.22 0.55 0.74 -0.53 0.00 0.00 176.83 177.39 1u61 h THR 97 N -0.37 1.16 -0.61 2.23 2.02 -0.95 -1.95 112.91 114.44 1u61 h THR 97 Ca -0.04 -0.37 -0.01 0.00 0.77 0.00 0.00 66.41 66.77 1u61 h THR 97 Cb 0.28 0.00 -0.03 0.00 -1.74 0.00 0.00 68.15 66.67 1u61 h THR 97 CO 0.06 0.19 0.35 0.00 0.37 0.00 0.00 175.52 176.49 1u61 h ALA 98 N 1.50 0.78 -0.55 6.16 0.00 -0.87 -1.12 119.26 125.16 1u61 h ALA 98 Ca 0.32 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.21 1u61 h ALA 98 Cb -0.02 -0.25 -0.06 0.00 0.00 0.00 0.00 17.79 17.47 1u61 h ALA 98 CO -0.09 0.28 0.25 0.35 0.00 0.00 0.00 179.25 180.05 1u61 h PHE 99 N 0.83 0.45 -0.68 0.00 3.57 -0.54 -2.03 116.94 118.54 1u61 h PHE 99 Ca 0.22 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.71 1u61 h PHE 99 Cb 0.02 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.60 1u61 h PHE 99 CO -0.01 0.19 0.28 0.93 -2.23 0.00 0.00 178.31 177.46 1u61 h GLU 100 N 0.48 0.99 -0.78 1.11 5.08 -0.98 -1.86 114.58 118.62 1u61 h GLU 100 Ca 0.26 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.42 1u61 h GLU 100 Cb 0.23 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.27 1u61 h GLU 100 CO -0.21 0.80 0.34 0.00 -1.00 0.00 0.00 179.01 178.94 1u61 h ALA 101 N 1.33 1.01 -0.29 3.43 0.00 -0.65 -0.56 119.26 123.52 1u61 h ALA 101 Ca 0.23 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1u61 h ALA 101 Cb 0.17 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1u61 h ALA 101 CO -0.02 0.60 0.05 1.25 0.00 0.00 0.00 179.25 181.13 1u61 h LEU 102 N 1.11 0.46 -0.55 0.00 5.85 -0.84 -0.81 115.31 120.54 1u61 h LEU 102 Ca 0.26 -0.26 0.01 0.00 0.84 0.00 0.00 57.88 58.73 1u61 h LEU 102 Cb 0.17 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 1u61 h LEU 102 CO -0.03 0.60 0.36 0.40 -0.34 0.00 0.00 178.44 179.43 1u61 h ILE 103 N 0.30 1.14 -0.81 4.05 1.08 -1.15 -2.51 117.51 119.60 1u61 h ILE 103 Ca 0.09 -0.25 -0.04 0.00 -0.39 0.00 0.00 64.86 64.27 1u61 h ILE 103 Cb 0.33 0.34 -0.04 0.00 -3.07 0.00 0.00 36.82 34.38 1u61 h ILE 103 CO 0.00 0.13 0.36 1.23 -0.69 0.00 0.00 178.15 179.19 1u61 h GLY 104 N 0.73 1.28 0.85 5.37 0.00 -0.83 -1.91 103.07 108.56 1u61 h GLY 104 Ca 0.20 -0.66 -0.01 0.00 0.00 0.00 0.00 47.33 46.86 1u61 h GLY 104 CO -0.05 0.63 -0.21 -1.82 0.00 0.00 0.00 176.54 175.09 1u61 h TYR 105 N 1.17 -0.55 -0.48 5.60 3.20 -0.95 -0.55 116.97 124.41 1u61 h TYR 105 Ca 0.28 -0.00 -0.08 0.00 3.14 0.00 0.00 58.73 62.06 1u61 h TYR 105 Cb 0.17 0.20 -0.02 0.00 1.54 0.00 0.00 36.73 38.62 1u61 h TYR 105 CO 0.02 -0.32 -0.04 0.45 -1.64 0.00 0.00 178.16 176.63 1u61 h HIS 106 N -0.50 0.89 -0.19 -3.82 3.86 -1.35 -2.03 115.15 112.01 1u61 h HIS 106 Ca -0.02 -0.14 0.02 0.00 -1.16 0.00 0.00 60.37 59.07 1u61 h HIS 106 Cb 0.43 -0.24 -0.02 0.00 1.06 0.00 0.00 27.41 28.65 1u61 h HIS 106 CO -0.11 0.83 0.06 1.25 0.86 0.00 0.00 177.93 180.82 1u61 h HIS 107 N 0.76 0.10 0.00 2.45 -0.00 -1.09 -0.67 115.15 116.70 1u61 h HIS 107 Ca 0.14 0.01 -0.03 0.00 -0.00 0.00 0.00 60.37 60.49 1u61 h HIS 107 Cb 0.51 -0.02 -0.00 0.00 -0.00 0.00 0.00 27.41 27.90 1u61 h HIS 107 CO 0.03 0.05 -0.12 -0.07 -0.00 0.00 0.00 177.93 177.81 1u61 h LEU 108 N 0.14 0.00 -1.24 0.26 3.38 -0.92 -1.33 115.31 115.59 1u61 h LEU 108 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1u61 h LEU 108 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1u61 h LEU 108 CO -0.09 0.12 0.00 0.18 0.09 0.00 0.00 178.44 178.74 1u61 n LEU 109 N -3.22 1.83 -2.45 1.67 4.77 -0.78 -4.85 117.00 113.97 1u61 n LEU 109 Ca 0.01 -0.85 -0.18 0.00 -0.03 0.00 0.00 56.01 54.95 1u61 n LEU 109 Cb 0.42 -0.18 -0.01 0.00 -2.33 0.00 0.00 43.42 41.32 1u61 n LEU 109 CO 0.32 0.43 -0.22 0.59 -1.33 0.00 0.00 177.39 177.17 1u61 n ASN 110 N 0.46 -5.32 -3.72 -1.43 5.03 -0.50 -4.90 115.26 104.88 1u61 n ASN 110 Ca 0.14 0.03 -0.42 0.00 0.87 0.00 0.00 54.58 55.20 1u61 n ASN 110 Cb 0.32 -4.45 -0.00 0.00 -1.02 0.00 0.00 39.78 34.63 1u61 n ASN 110 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1u61 n ASN 111 N -1.98 5.28 -0.22 6.41 3.02 -0.32 -4.81 115.26 122.65 1u61 n ASN 111 Ca -0.21 -2.96 -0.06 0.00 -0.03 0.00 0.00 54.58 51.32 1u61 n ASN 111 Cb 0.66 -1.54 0.04 0.00 -0.61 0.00 0.00 39.78 38.33 1u61 n ASN 111 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 1u61 h ARG 112 N 5.65 0.83 -0.25 3.52 2.43 -1.91 -0.69 114.38 123.96 1u61 h ARG 112 Ca 0.54 -0.07 -0.04 0.00 -0.81 0.00 0.00 59.98 59.60 1u61 h ARG 112 Cb 0.57 -0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 1u61 h ARG 112 CO 1.73 0.59 0.02 1.49 -1.51 0.00 0.00 179.97 182.28 1u61 h GLU 113 N 0.83 0.42 -0.40 0.20 4.81 -1.98 0.20 114.58 118.66 1u61 h GLU 113 Ca 0.22 -0.13 -0.11 0.00 -0.13 0.00 0.00 59.36 59.22 1u61 h GLU 113 Cb -0.03 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 1u61 h GLU 113 CO -0.04 0.58 -0.18 -0.09 -0.73 0.00 0.00 179.01 178.55 1u61 h ARG 114 N 0.21 0.75 -0.36 1.92 9.65 -1.95 -1.94 114.38 122.66 1u61 h ARG 114 Ca 0.07 -0.28 -0.05 0.00 -1.10 0.00 0.00 59.98 58.62 1u61 h ARG 114 Cb 0.38 -0.05 -0.01 0.00 -1.39 0.00 0.00 29.97 28.90 1u61 h ARG 114 CO 0.01 0.88 0.03 1.25 2.80 0.00 0.00 179.97 184.94 1u61 h LEU 115 N 0.67 0.60 -0.47 3.80 5.85 -0.68 -1.38 115.31 123.70 1u61 h LEU 115 Ca 0.10 -0.28 0.09 0.00 0.84 0.00 0.00 57.88 58.63 1u61 h LEU 115 Cb 0.68 -0.16 -0.09 0.00 0.37 0.00 0.00 40.66 41.45 1u61 h LEU 115 CO 0.05 0.74 -0.14 0.44 -0.34 0.00 0.00 178.44 179.18 1u61 h ASP 116 N 0.45 -0.52 -0.57 1.25 3.32 -0.48 -0.37 116.42 119.51 1u61 h ASP 116 Ca 0.11 0.15 0.07 0.00 0.02 0.00 0.00 57.03 57.38 1u61 h ASP 116 Cb 0.41 0.32 -0.06 0.00 0.22 0.00 0.00 39.33 40.22 1u61 h ASP 116 CO 0.01 -0.18 0.25 -0.33 -1.72 0.00 0.00 179.24 177.27 1u61 h GLU 117 N -0.03 0.45 -0.27 3.56 5.08 -0.77 0.69 114.58 123.29 1u61 h GLU 117 Ca 0.23 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 58.46 1u61 h GLU 117 Cb 0.38 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 1u61 h GLU 117 CO -0.50 0.30 -0.20 0.82 -1.00 0.00 0.00 179.01 178.42 1u61 h ILE 118 N 0.46 1.31 -0.15 3.13 2.04 -0.77 -1.39 117.51 122.13 1u61 h ILE 118 Ca 0.27 -1.34 -0.11 0.00 1.00 0.00 0.00 64.86 64.68 1u61 h ILE 118 Cb 0.26 1.58 0.00 0.00 -0.74 0.00 0.00 36.82 37.92 1u61 h ILE 118 CO -0.23 0.42 -0.34 0.58 0.00 0.00 0.00 178.15 178.58 1u61 h VAL 119 N 0.34 1.35 -0.45 1.67 2.07 -0.86 0.76 116.25 121.13 1u61 h VAL 119 Ca 0.05 -1.60 -0.03 0.00 0.82 0.00 0.00 66.70 65.93 1u61 h VAL 119 Cb 0.75 1.99 -0.02 0.00 -1.52 0.00 0.00 31.29 32.48 1u61 h VAL 119 CO 0.05 0.48 0.14 1.88 0.02 0.00 0.00 177.57 180.15 1u61 h TYR 120 N 0.13 0.66 -0.45 1.57 0.05 -0.92 -0.13 116.97 117.88 1u61 h TYR 120 Ca 0.00 -0.04 -0.04 0.00 0.05 0.00 0.00 58.73 58.70 1u61 h TYR 120 Cb 0.94 -0.20 -0.02 0.00 1.01 0.00 0.00 36.73 38.46 1u61 h TYR 120 CO 0.10 0.55 0.11 -0.22 -1.05 0.00 0.00 178.16 177.65 1u61 h LYS 121 N 0.65 0.72 -0.34 4.88 1.63 -1.02 -1.53 116.57 121.56 1u61 h LYS 121 Ca 0.15 -0.17 0.04 0.00 -0.85 0.00 0.00 60.65 59.82 1u61 h LYS 121 Cb 0.19 -0.10 -0.04 0.00 -0.60 0.00 0.00 32.23 31.69 1u61 h LYS 121 CO -0.01 0.71 0.12 0.00 -3.45 0.00 0.00 179.45 176.83 1u61 h ALA 122 N 0.97 0.39 -0.63 5.00 0.00 -0.11 -0.64 119.26 124.24 1u61 h ALA 122 Ca 0.14 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.12 1u61 h ALA 122 Cb 0.32 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 1u61 h ALA 122 CO 0.00 -0.27 0.39 0.82 0.00 0.00 0.00 179.25 180.18 1u61 h ILE 123 N 0.27 1.07 -0.72 0.00 2.04 -0.91 -1.35 117.51 117.91 1u61 h ILE 123 Ca 0.15 -0.26 -0.07 0.00 1.00 0.00 0.00 64.86 65.68 1u61 h ILE 123 Cb 0.12 0.25 -0.03 0.00 -0.74 0.00 0.00 36.82 36.42 1u61 h ILE 123 CO -0.15 0.14 0.19 0.00 0.00 0.00 0.00 178.15 178.33 1u61 h ALA 124 N 1.28 0.94 -0.34 1.87 0.00 -0.81 -0.99 119.26 121.21 1u61 h ALA 124 Ca 0.26 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1u61 h ALA 124 Cb 0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 1u61 h ALA 124 CO -0.11 0.66 0.14 0.28 0.00 0.00 0.00 179.25 180.22 1u61 h VAL 125 N 1.08 1.18 -0.01 0.00 2.07 -0.80 -1.33 116.25 118.43 1u61 h VAL 125 Ca 0.23 -0.54 -0.12 0.00 0.82 0.00 0.00 66.70 67.09 1u61 h VAL 125 Cb 0.35 0.90 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 1u61 h VAL 125 CO -0.00 0.19 -0.58 -0.07 0.02 0.00 0.00 177.57 177.14 1u61 h LEU 126 N 0.40 0.04 0.00 2.57 3.38 -0.92 -3.01 115.31 117.77 1u61 h LEU 126 Ca 0.11 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 1u61 h LEU 126 Cb 0.17 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1u61 h LEU 126 CO -0.01 0.60 -0.41 -0.33 0.09 0.00 0.00 178.44 178.38 1u61 h GLU 127 N 0.02 0.00 0.00 1.13 5.08 -0.97 -3.51 114.58 116.33 1u61 h GLU 127 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1u61 h GLU 127 Cb 1.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.27 1u61 h GLU 127 CO 0.08 0.14 0.00 -1.91 -1.00 0.00 0.00 179.01 176.32