#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i21 s LEU 2 N 0.00 1.21 0.45 -3.43 2.96 -1.26 -5.04 118.68 113.58 3i21 s LEU 2 Ca 0.00 -0.85 -0.21 0.00 -0.22 0.00 0.00 54.13 52.85 3i21 s LEU 2 Cb 0.00 -0.61 -0.12 0.00 0.50 0.00 0.00 46.19 45.96 3i21 s LEU 2 CO 0.00 -0.31 0.44 -1.54 -1.32 0.00 0.00 176.35 173.62 3i21 n SER 3 N 5.04 -1.35 -0.27 3.68 3.41 -1.26 -4.68 113.62 118.18 3i21 n SER 3 Ca -0.09 0.85 0.04 0.00 -0.26 0.00 0.00 58.87 59.41 3i21 n SER 3 Cb 0.47 -1.07 0.26 0.00 -0.26 0.00 0.00 64.21 63.60 3i21 n SER 3 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 3i21 h THR 4 N 0.59 1.08 -0.43 6.66 2.02 -2.00 -1.98 112.91 118.85 3i21 h THR 4 Ca -0.41 -0.34 -0.01 0.00 0.77 0.00 0.00 66.41 66.42 3i21 h THR 4 Cb 1.41 0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 67.80 3i21 h THR 4 CO 0.49 0.18 0.23 -0.33 0.37 0.00 0.00 175.52 176.46 3i21 h GLU 5 N 0.99 0.60 0.45 6.66 5.08 -1.99 -1.93 114.58 124.43 3i21 h GLU 5 Ca 0.36 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.64 3i21 h GLU 5 Cb 0.16 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 3i21 h GLU 5 CO -0.13 0.49 -0.48 0.00 -1.00 0.00 0.00 179.01 177.89 3i21 h ALA 6 N 1.08 -1.05 -0.07 3.43 0.00 -1.70 -0.91 119.26 120.05 3i21 h ALA 6 Ca 0.15 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.90 3i21 h ALA 6 Cb 0.07 0.70 -0.03 0.00 0.00 0.00 0.00 17.79 18.53 3i21 h ALA 6 CO -0.02 -1.13 -0.28 1.79 0.00 0.00 0.00 179.25 179.60 3i21 h THR 7 N -0.94 0.00 -0.74 0.00 1.35 -1.48 -1.77 112.91 109.33 3i21 h THR 7 Ca -0.05 0.00 0.07 0.00 -0.55 0.00 0.00 66.41 65.88 3i21 h THR 7 Cb 0.83 0.00 -0.09 0.00 -1.73 0.00 0.00 68.15 67.16 3i21 h THR 7 CO -0.08 0.00 -0.43 0.00 -0.25 0.00 0.00 175.52 174.76 3i21 n ALA 8 N -2.79 -0.45 -0.04 6.62 0.00 -0.73 0.15 120.51 123.26 3i21 n ALA 8 Ca -0.03 0.63 0.00 0.00 0.00 0.00 0.00 53.44 54.04 3i21 n ALA 8 Cb 0.20 -0.11 0.00 0.00 0.00 0.00 0.00 19.45 19.53 3i21 n ALA 8 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3i21 n LYS 9 N -4.93 0.00 -0.28 0.00 4.81 -0.35 -1.38 118.16 116.03 3i21 n LYS 9 Ca 0.02 0.80 0.01 0.00 -0.87 0.00 0.00 58.31 58.27 3i21 n LYS 9 Cb 0.20 -1.48 0.08 0.00 0.02 0.00 0.00 35.03 33.85 3i21 n LYS 9 CO 0.00 0.00 0.00 0.82 1.17 0.00 0.00 177.40 179.39 3i21 h ILE 10 N 0.00 0.17 -1.71 3.15 2.04 -0.27 0.41 117.51 121.30 3i21 h ILE 10 Ca 0.00 0.00 0.53 0.00 1.00 0.00 0.00 64.86 66.39 3i21 h ILE 10 Cb 0.00 0.17 -0.11 0.00 -0.74 0.00 0.00 36.82 36.14 3i21 h ILE 10 CO 0.00 0.00 1.18 0.58 0.00 0.00 0.00 178.15 179.91 3i21 h VAL 11 N -0.02 0.01 0.00 1.67 2.07 0.26 0.77 116.25 120.99 3i21 h VAL 11 Ca 0.36 -0.00 -0.21 0.00 0.82 0.00 0.00 66.70 67.67 3i21 h VAL 11 Cb 0.59 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.32 3i21 h VAL 11 CO -0.83 0.00 -1.80 -1.54 0.02 0.00 0.00 177.57 173.43 3i21 n SER 12 N -4.30 2.34 -0.24 0.57 3.41 0.62 -3.16 113.62 112.86 3i21 n SER 12 Ca 0.43 -0.02 0.04 0.00 -0.26 0.00 0.00 58.87 59.06 3i21 n SER 12 Cb 1.82 0.53 0.15 0.00 -0.26 0.00 0.00 64.21 66.45 3i21 n SER 12 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3i21 h GLU 13 N 0.00 0.15 -0.38 4.33 3.07 0.19 0.26 114.58 122.20 3i21 h GLU 13 Ca -0.32 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.54 3i21 h GLU 13 Cb 1.66 -0.03 0.00 0.00 -0.84 0.00 0.00 28.75 29.53 3i21 h GLU 13 CO 0.00 0.10 0.00 1.19 -1.40 0.00 0.00 179.01 178.90 3i21 n PHE 14 N -5.28 0.64 -1.50 4.33 3.01 -0.35 -5.00 117.46 113.31 3i21 n PHE 14 Ca 0.12 -0.57 -0.46 0.00 1.01 0.00 0.00 57.45 57.56 3i21 n PHE 14 Cb 0.44 -0.09 -0.06 0.00 -0.01 0.00 0.00 39.48 39.76 3i21 n PHE 14 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3i21 n GLY 15 N 0.45 0.45 0.33 1.37 0.00 0.08 -4.30 105.19 103.58 3i21 n GLY 15 Ca 0.15 0.87 0.07 0.00 0.00 0.00 0.00 46.02 47.11 3i21 n GLY 15 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i21 n ARG 16 N 8.49 -0.08 0.00 1.61 0.00 -1.26 -4.70 116.66 120.72 3i21 n ARG 16 Ca 0.40 1.43 0.00 0.00 -0.00 0.00 0.00 57.85 59.69 3i21 n ARG 16 Cb 0.31 -2.16 0.00 0.00 0.00 0.00 0.00 32.46 30.61 3i21 n ARG 16 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3i21 n ASP 17 N -5.49 0.00 -4.51 6.15 8.00 -1.26 -5.06 116.55 114.38 3i21 n ASP 17 Ca 0.16 0.00 -0.43 0.00 0.71 0.00 0.00 54.79 55.23 3i21 n ASP 17 Cb 0.50 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.58 3i21 n ASP 17 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3i21 s ALA 18 N -2.00 3.39 -0.53 2.24 0.00 -1.26 -4.56 121.76 119.04 3i21 s ALA 18 Ca 0.00 -2.86 -0.01 0.00 0.00 0.00 0.00 51.96 49.08 3i21 s ALA 18 Cb 0.00 -4.33 -0.02 0.00 0.00 0.00 0.00 23.12 18.77 3i21 s ALA 18 CO 0.00 -3.15 0.49 -1.71 0.00 0.00 0.00 175.76 171.39 3i21 n ASN 19 N 7.29 -5.31 -4.26 0.00 5.15 -1.26 -5.07 115.26 111.80 3i21 n ASN 19 Ca 0.36 -0.20 -0.27 0.00 -0.60 0.00 0.00 54.58 53.87 3i21 n ASN 19 Cb 0.47 -3.57 -0.15 0.00 -0.53 0.00 0.00 39.78 36.00 3i21 n ASN 19 CO 0.00 0.00 0.00 1.51 1.40 0.00 0.00 177.26 180.17 3i21 s ASP 20 N -2.86 2.58 -0.02 1.20 1.47 -1.26 -5.06 116.67 112.72 3i21 s ASP 20 Ca 0.11 -0.49 0.21 0.00 1.18 0.00 0.00 52.55 53.56 3i21 s ASP 20 Cb -0.01 -0.24 -0.30 0.00 -0.34 0.00 0.00 42.92 42.03 3i21 s ASP 20 CO 0.46 0.20 0.62 0.35 0.68 0.00 0.00 175.17 177.48 3i21 n THR 21 N 2.03 0.00 0.20 2.11 -2.24 -1.26 -4.40 114.28 110.71 3i21 n THR 21 Ca -0.17 -0.32 0.09 0.00 -2.27 0.00 0.00 64.05 61.38 3i21 n THR 21 Cb 0.53 0.35 0.13 0.00 -2.10 0.00 0.00 70.33 69.24 3i21 n THR 21 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 3i21 h GLY 22 N 4.30 0.00 -6.78 3.38 0.00 -1.99 -3.41 103.07 98.58 3i21 h GLY 22 Ca 0.00 0.00 -0.84 0.00 0.00 0.00 0.00 47.33 46.49 3i21 h GLY 22 CO 0.00 0.00 0.69 -1.26 0.00 0.00 0.00 176.54 175.97 3i21 n SER 23 N -3.14 1.39 -0.14 0.19 2.88 -1.26 -4.76 113.62 108.78 3i21 n SER 23 Ca 0.03 1.16 -0.05 0.00 -1.33 0.00 0.00 58.87 58.69 3i21 n SER 23 Cb 0.59 -0.94 0.02 0.00 -0.75 0.00 0.00 64.21 63.13 3i21 n SER 23 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3i21 h THR 24 N 4.90 0.38 -1.05 2.46 2.02 -1.97 0.54 112.91 120.20 3i21 h THR 24 Ca -0.45 0.00 0.27 0.00 0.77 0.00 0.00 66.41 67.00 3i21 h THR 24 Cb 1.36 0.38 -0.10 0.00 -1.74 0.00 0.00 68.15 68.05 3i21 h THR 24 CO 0.95 0.00 0.67 -0.33 0.37 0.00 0.00 175.52 177.18 3i21 h GLU 25 N -0.11 0.39 0.17 6.66 5.08 -1.89 -2.08 114.58 122.80 3i21 h GLU 25 Ca 0.22 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.54 3i21 h GLU 25 Cb 0.45 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.61 3i21 h GLU 25 CO -0.53 0.26 -0.08 0.28 -1.00 0.00 0.00 179.01 177.94 3i21 h VAL 26 N 0.40 0.69 -0.73 3.13 2.07 -1.10 -2.39 116.25 118.33 3i21 h VAL 26 Ca 0.61 -1.11 0.15 0.00 0.82 0.00 0.00 66.70 67.17 3i21 h VAL 26 Cb 1.52 1.19 -0.11 0.00 -1.52 0.00 0.00 31.29 32.37 3i21 h VAL 26 CO -0.32 0.19 0.18 1.56 0.02 0.00 0.00 177.57 179.19 3i21 h GLN 27 N -0.93 0.27 -0.45 1.57 4.20 -0.82 0.97 115.11 119.92 3i21 h GLN 27 Ca -0.02 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.67 3i21 h GLN 27 Cb 0.49 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 28.19 3i21 h GLN 27 CO 0.04 0.18 0.27 0.28 -0.67 0.00 0.00 178.83 178.92 3i21 h VAL 28 N 0.27 1.14 0.28 -0.54 2.07 -1.49 0.21 116.25 118.20 3i21 h VAL 28 Ca 0.41 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.59 3i21 h VAL 28 Cb 0.68 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 3i21 h VAL 28 CO -0.50 0.15 -0.33 0.00 0.02 0.00 0.00 177.57 176.91 3i21 h ALA 29 N 1.12 -0.67 -1.01 1.67 0.00 -0.05 0.21 119.26 120.53 3i21 h ALA 29 Ca 0.16 -0.10 0.24 0.00 0.00 0.00 0.00 54.91 55.21 3i21 h ALA 29 Cb 0.00 0.49 -0.09 0.00 0.00 0.00 0.00 17.79 18.19 3i21 h ALA 29 CO -0.03 -0.92 0.64 -0.07 0.00 0.00 0.00 179.25 178.88 3i21 h LEU 30 N -0.65 0.51 0.38 0.00 3.38 0.12 0.12 115.31 119.17 3i21 h LEU 30 Ca -0.01 0.08 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 3i21 h LEU 30 Cb 0.61 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.36 3i21 h LEU 30 CO -0.09 0.14 -0.18 -0.07 0.09 0.00 0.00 178.44 178.32 3i21 h LEU 31 N 0.47 -0.43 -0.96 1.67 3.38 0.60 -3.03 115.31 117.02 3i21 h LEU 31 Ca 0.57 0.01 0.28 0.00 0.09 0.00 0.00 57.88 58.83 3i21 h LEU 31 Cb 1.32 0.11 -0.14 0.00 0.09 0.00 0.00 40.66 42.04 3i21 h LEU 31 CO -0.30 -0.20 0.46 0.74 0.09 0.00 0.00 178.44 179.23 3i21 h THR 32 N -0.74 0.35 0.33 0.22 2.02 -0.24 -0.61 112.91 114.24 3i21 h THR 32 Ca -0.05 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 67.01 3i21 h THR 32 Cb 0.39 -0.01 -0.03 0.00 -1.74 0.00 0.00 68.15 66.76 3i21 h THR 32 CO 0.09 0.06 -0.41 0.00 0.37 0.00 0.00 175.52 175.63 3i21 h ALA 33 N 1.80 -0.85 -0.23 6.16 0.00 -0.98 -0.60 119.26 124.57 3i21 h ALA 33 Ca 0.66 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 55.38 3i21 h ALA 33 Cb 1.40 0.61 -0.01 0.00 0.00 0.00 0.00 17.79 19.79 3i21 h ALA 33 CO -0.60 -1.02 -0.11 0.37 0.00 0.00 0.00 179.25 177.88 3i21 h GLN 34 N -0.79 0.37 0.90 0.00 -0.00 -1.30 -3.12 115.11 111.17 3i21 h GLN 34 Ca -0.02 -0.09 -0.04 0.00 -0.00 0.00 0.00 58.65 58.49 3i21 h GLN 34 Cb 0.72 -0.05 0.01 0.00 0.00 0.00 0.00 27.48 28.16 3i21 h GLN 34 CO -0.11 0.49 -0.45 0.82 0.00 0.00 0.00 178.83 179.58 3i21 h ILE 35 N 0.34 0.00 -0.85 2.39 2.04 -0.16 0.93 117.51 122.20 3i21 h ILE 35 Ca 0.07 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.08 3i21 h ILE 35 Cb 0.42 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.40 3i21 h ILE 35 CO 0.02 0.00 0.42 0.78 0.00 0.00 0.00 178.15 179.38 3i21 h ASN 36 N -1.23 0.49 0.19 1.72 4.21 -1.22 0.69 115.58 120.43 3i21 h ASN 36 Ca -0.12 0.10 -0.01 0.00 1.21 0.00 0.00 56.30 57.48 3i21 h ASN 36 Cb 0.96 0.03 0.00 0.00 -1.12 0.00 0.00 38.32 38.18 3i21 h ASN 36 CO 0.19 0.19 -0.09 -0.74 -1.29 0.00 0.00 177.43 175.69 3i21 h HIS 37 N 0.59 -0.23 -0.17 1.19 2.76 -1.44 -2.30 115.15 115.55 3i21 h HIS 37 Ca 0.47 -0.01 0.05 0.00 -2.20 0.00 0.00 60.37 58.68 3i21 h HIS 37 Cb 0.69 0.08 -0.01 0.00 1.55 0.00 0.00 27.41 29.72 3i21 h HIS 37 CO -0.10 0.12 0.17 1.25 -1.30 0.00 0.00 177.93 178.07 3i21 h LEU 38 N -0.62 0.00 -0.76 0.26 5.85 0.14 0.26 115.31 120.45 3i21 h LEU 38 Ca -0.03 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.69 3i21 h LEU 38 Cb 0.45 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.48 3i21 h LEU 38 CO 0.04 0.00 0.00 1.67 -0.34 0.00 0.00 178.44 179.81 3i21 n GLN 39 N -3.94 0.20 0.08 1.25 7.27 0.24 0.20 117.38 122.68 3i21 n GLN 39 Ca 0.01 0.44 -0.09 0.00 0.07 0.00 0.00 57.00 57.43 3i21 n GLN 39 Cb 0.30 -1.89 -0.10 0.00 2.41 0.00 0.00 30.24 30.95 3i21 n GLN 39 CO 0.00 0.00 0.00 0.78 0.07 0.00 0.00 177.06 177.91 3i21 h GLY 40 N 2.18 0.10 2.00 1.69 0.00 -0.36 -2.70 103.07 105.98 3i21 h GLY 40 Ca 0.00 -0.24 -0.10 0.00 0.00 0.00 0.00 47.33 46.98 3i21 h GLY 40 CO 0.00 0.21 -0.49 0.84 0.00 0.00 0.00 176.54 177.10 3i21 h HIS 41 N 0.03 0.00 0.00 5.60 -0.00 -0.17 -2.65 115.15 117.97 3i21 h HIS 41 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.32 3i21 h HIS 41 Cb 1.78 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 29.19 3i21 h HIS 41 CO 0.02 0.49 -0.76 0.74 -0.00 0.00 0.00 177.93 178.42 3i21 h PHE 42 N 0.00 0.00 -0.37 5.26 -1.00 -1.30 -3.34 116.94 116.19 3i21 h PHE 42 Ca -0.00 0.00 0.06 0.00 2.81 0.00 0.00 57.97 60.83 3i21 h PHE 42 Cb 1.02 0.00 -0.05 0.00 3.61 0.00 0.00 35.95 40.53 3i21 h PHE 42 CO 0.00 0.00 0.06 0.00 -1.61 0.00 0.00 178.31 176.76 3i21 h ALA 43 N 2.05 0.39 -1.99 2.45 0.00 -1.12 -3.29 119.26 117.75 3i21 h ALA 43 Ca 0.00 0.08 -0.45 0.00 0.00 0.00 0.00 54.91 54.54 3i21 h ALA 43 Cb 0.97 0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.89 3i21 h ALA 43 CO 0.00 -0.34 -0.26 -2.00 0.00 0.00 0.00 179.25 176.65 3i21 s GLU 44 N -6.17 3.18 -0.65 0.00 2.12 -1.21 -4.60 118.70 111.38 3i21 s GLU 44 Ca -0.13 -0.74 -0.10 0.00 0.36 0.00 0.00 54.97 54.36 3i21 s GLU 44 Cb 0.13 -2.73 0.01 0.00 0.26 0.00 0.00 34.13 31.80 3i21 s GLU 44 CO 0.71 0.01 0.41 -2.39 -0.54 0.00 0.00 175.26 173.47 3i21 n HIS 45 N -1.77 -1.13 1.36 5.30 1.44 -1.26 -4.75 115.22 114.41 3i21 n HIS 45 Ca -0.01 0.32 0.01 0.00 -2.01 0.00 0.00 57.72 56.03 3i21 n HIS 45 Cb 0.58 -1.79 0.07 0.00 0.12 0.00 0.00 29.99 28.97 3i21 n HIS 45 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3i21 n LYS 46 N -2.66 0.68 -0.14 -1.40 5.02 -1.24 -3.06 118.16 115.36 3i21 n LYS 46 Ca -0.15 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.26 3i21 n LYS 46 Cb 0.42 -1.05 0.21 0.00 -0.02 0.00 0.00 35.03 34.59 3i21 n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3i21 n LYS 47 N -0.55 2.39 -1.65 1.97 4.01 -1.26 -4.66 118.16 118.41 3i21 n LYS 47 Ca 0.02 -2.09 -0.41 0.00 -0.51 0.00 0.00 58.31 55.32 3i21 n LYS 47 Cb 0.01 -1.49 -0.01 0.00 -0.51 0.00 0.00 35.03 33.02 3i21 n LYS 47 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 3i21 n ASP 48 N 1.34 5.73 -0.16 4.39 4.64 -1.17 -4.77 116.55 126.54 3i21 n ASP 48 Ca 0.18 -2.78 -0.02 0.00 -1.38 0.00 0.00 54.79 50.79 3i21 n ASP 48 Cb 0.58 -1.60 0.07 0.00 -1.04 0.00 0.00 41.12 39.12 3i21 n ASP 48 CO 0.00 0.00 0.00 0.45 -0.82 0.00 0.00 177.20 176.83 3i21 h HIS 49 N 5.60 0.09 -0.25 -0.67 3.86 -1.92 -1.92 115.15 119.93 3i21 h HIS 49 Ca 0.66 0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.97 3i21 h HIS 49 Cb 0.51 0.04 -0.07 0.00 1.06 0.00 0.00 27.41 28.94 3i21 h HIS 49 CO 1.59 -0.05 -0.29 0.45 0.86 0.00 0.00 177.93 180.49 3i21 h HIS 50 N 0.19 -0.80 -0.78 2.45 3.86 -2.00 0.32 115.15 118.38 3i21 h HIS 50 Ca 0.25 0.04 0.14 0.00 -1.16 0.00 0.00 60.37 59.65 3i21 h HIS 50 Cb 0.36 0.39 -0.05 0.00 1.06 0.00 0.00 27.41 29.16 3i21 h HIS 50 CO -0.26 -0.36 0.52 0.77 0.86 0.00 0.00 177.93 179.45 3i21 h SER 51 N -0.30 0.46 -0.58 2.45 0.02 -1.77 -2.57 113.55 111.26 3i21 h SER 51 Ca 0.13 0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.08 3i21 h SER 51 Cb 0.51 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.96 3i21 h SER 51 CO -0.42 0.24 0.25 -0.09 -1.14 0.00 0.00 176.83 175.66 3i21 h ARG 52 N 0.49 0.86 -0.19 3.45 2.43 -0.53 -2.02 114.38 118.88 3i21 h ARG 52 Ca 0.39 -0.15 -0.06 0.00 -0.81 0.00 0.00 59.98 59.35 3i21 h ARG 52 Cb 0.80 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.19 3i21 h ARG 52 CO -0.14 0.73 -0.14 -0.09 -1.51 0.00 0.00 179.97 178.83 3i21 h ARG 53 N 0.80 0.30 0.00 0.20 2.43 -1.27 0.26 114.38 117.10 3i21 h ARG 53 Ca 0.20 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.28 3i21 h ARG 53 Cb 0.18 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 29.69 3i21 h ARG 53 CO -0.02 0.44 -0.06 0.78 -1.51 0.00 0.00 179.97 179.60 3i21 h GLY 54 N 0.81 0.00 0.11 2.80 0.00 -1.35 -2.43 103.07 103.01 3i21 h GLY 54 Ca 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.38 3i21 h GLY 54 CO 0.02 0.00 -0.04 -2.00 0.00 0.00 0.00 176.54 174.52 3i21 h LEU 55 N 0.00 -0.10 -1.39 3.11 5.85 -0.13 -3.25 115.31 119.40 3i21 h LEU 55 Ca -0.00 -0.21 0.28 0.00 0.84 0.00 0.00 57.88 58.79 3i21 h LEU 55 Cb 0.13 0.03 -0.09 0.00 0.37 0.00 0.00 40.66 41.09 3i21 h LEU 55 CO 0.01 0.48 0.69 -0.07 -0.34 0.00 0.00 178.44 179.20 3i21 h LEU 56 N -1.00 0.41 -1.59 2.25 3.38 -1.21 1.25 115.31 118.80 3i21 h LEU 56 Ca -0.01 0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.04 3i21 h LEU 56 Cb 0.30 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.07 3i21 h LEU 56 CO 0.02 0.06 0.00 -0.09 0.09 0.00 0.00 178.44 178.52 3i21 h ARG 57 N 0.36 0.00 0.11 1.13 2.43 -1.53 0.39 114.38 117.27 3i21 h ARG 57 Ca 0.61 0.00 -0.32 0.00 -0.81 0.00 0.00 59.98 59.45 3i21 h ARG 57 Cb 1.60 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 31.13 3i21 h ARG 57 CO -0.29 0.00 -1.71 0.52 -1.51 0.00 0.00 179.97 176.97 3i21 h MET 58 N 0.00 0.23 0.82 0.20 2.86 0.14 -3.16 114.93 116.03 3i21 h MET 58 Ca 0.00 -0.39 -0.04 0.00 -2.06 0.00 0.00 59.70 57.22 3i21 h MET 58 Cb 0.39 0.14 -0.00 0.00 0.06 0.00 0.00 31.60 32.19 3i21 h MET 58 CO 0.00 1.06 -0.50 0.28 1.06 0.00 0.00 176.91 178.81 3i21 h VAL 59 N 0.06 0.00 -1.06 -2.22 2.07 0.58 0.25 116.25 115.93 3i21 h VAL 59 Ca -0.31 0.00 0.29 0.00 0.82 0.00 0.00 66.70 67.50 3i21 h VAL 59 Cb 2.03 0.00 -0.07 0.00 -1.52 0.00 0.00 31.29 31.73 3i21 h VAL 59 CO 0.13 0.00 0.72 0.28 0.02 0.00 0.00 177.57 178.72 3i21 h SER 60 N -1.23 0.23 -0.23 0.57 0.02 -0.48 0.29 113.55 112.72 3i21 h SER 60 Ca -0.11 0.04 -0.09 0.00 -0.84 0.00 0.00 61.79 60.79 3i21 h SER 60 Cb 0.98 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.53 3i21 h SER 60 CO 0.12 0.05 -0.21 1.56 -1.14 0.00 0.00 176.83 177.21 3i21 h GLN 61 N 0.21 0.55 0.49 3.45 1.08 -1.33 -0.12 115.11 119.44 3i21 h GLN 61 Ca 0.55 -0.28 -0.02 0.00 -1.45 0.00 0.00 58.65 57.46 3i21 h GLN 61 Cb 1.77 0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 29.19 3i21 h GLN 61 CO -0.16 0.87 -0.42 -0.09 -0.95 0.00 0.00 178.83 178.08 3i21 h ARG 62 N 0.25 -0.86 -0.09 1.46 2.43 0.29 0.84 114.38 118.70 3i21 h ARG 62 Ca 0.04 0.06 0.04 0.00 -0.81 0.00 0.00 59.98 59.31 3i21 h ARG 62 Cb 0.75 0.20 -0.06 0.00 -0.42 0.00 0.00 29.97 30.44 3i21 h ARG 62 CO 0.05 -0.57 -0.30 -0.09 -1.51 0.00 0.00 179.97 177.55 3i21 h ARG 63 N -0.89 -0.38 -0.91 0.20 2.43 -0.97 0.44 114.38 114.28 3i21 h ARG 63 Ca -0.06 0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.12 3i21 h ARG 63 Cb 0.76 0.09 -0.04 0.00 -0.42 0.00 0.00 29.97 30.35 3i21 h ARG 63 CO -0.02 -0.26 0.52 0.87 -1.51 0.00 0.00 179.97 179.57 3i21 h LYS 64 N -0.40 1.26 -0.57 0.20 1.57 -1.01 0.37 116.57 118.00 3i21 h LYS 64 Ca 0.09 -0.14 -0.11 0.00 -1.87 0.00 0.00 60.65 58.62 3i21 h LYS 64 Cb 0.53 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.57 3i21 h LYS 64 CO -0.32 0.91 -0.06 -0.07 -0.57 0.00 0.00 179.45 179.34 3i21 h LEU 65 N 1.27 1.04 -0.28 2.94 3.38 -0.19 -2.46 115.31 121.01 3i21 h LEU 65 Ca 0.32 -0.33 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 3i21 h LEU 65 Cb -0.00 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.46 3i21 h LEU 65 CO -0.06 1.12 0.12 -0.07 0.09 0.00 0.00 178.44 179.65 3i21 h LEU 66 N 0.93 0.37 0.17 1.67 3.38 0.63 -1.95 115.31 120.51 3i21 h LEU 66 Ca 0.15 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 57.99 3i21 h LEU 66 Cb 0.63 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 3i21 h LEU 66 CO 0.04 0.41 -0.16 0.44 0.09 0.00 0.00 178.44 179.26 3i21 h ASP 67 N 0.31 -0.42 -0.38 -0.43 5.19 -0.22 0.89 116.42 121.35 3i21 h ASP 67 Ca 0.09 0.04 0.08 0.00 -0.62 0.00 0.00 57.03 56.62 3i21 h ASP 67 Cb 0.14 0.15 -0.09 0.00 0.18 0.00 0.00 39.33 39.71 3i21 h ASP 67 CO -0.01 -0.24 -0.27 0.22 -3.12 0.00 0.00 179.24 175.81 3i21 h TYR 68 N -0.36 -0.73 -0.84 4.55 3.20 -1.42 -0.46 116.97 120.91 3i21 h TYR 68 Ca 0.00 0.05 -0.00 0.00 3.14 0.00 0.00 58.73 61.92 3i21 h TYR 68 Cb 0.33 0.38 -0.04 0.00 1.54 0.00 0.00 36.73 38.94 3i21 h TYR 68 CO -0.13 -0.34 0.51 1.25 -1.64 0.00 0.00 178.16 177.80 3i21 h LEU 69 N -0.21 1.01 -2.06 2.82 7.12 -0.86 -0.83 115.31 122.29 3i21 h LEU 69 Ca 0.18 -0.06 0.11 0.00 0.13 0.00 0.00 57.88 58.24 3i21 h LEU 69 Cb 0.50 -0.25 -0.02 0.00 -0.53 0.00 0.00 40.66 40.36 3i21 h LEU 69 CO -0.50 0.77 0.34 0.50 -0.13 0.00 0.00 178.44 179.43 3i21 h LYS 70 N 1.16 0.00 0.00 1.25 3.64 0.25 -2.20 116.57 120.66 3i21 h LYS 70 Ca 0.30 0.00 -0.18 0.00 -1.27 0.00 0.00 60.65 59.50 3i21 h LYS 70 Cb -0.05 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.75 3i21 h LYS 70 CO -0.06 0.00 -0.98 0.00 -2.27 0.00 0.00 179.45 176.15 3i21 h ARG 71 N 0.00 0.01 -0.76 1.90 3.08 -0.51 -3.35 114.38 114.74 3i21 h ARG 71 Ca 0.18 -0.01 0.14 0.00 0.07 0.00 0.00 59.98 60.35 3i21 h ARG 71 Cb 0.86 0.01 -0.09 0.00 0.08 0.00 0.00 29.97 30.83 3i21 h ARG 71 CO -0.00 1.01 0.33 0.87 -1.07 0.00 0.00 179.97 181.10 3i21 h LYS 72 N -0.97 0.47 -0.94 0.04 1.79 -0.77 -3.40 116.57 112.79 3i21 h LYS 72 Ca -0.27 -0.03 0.08 0.00 -2.18 0.00 0.00 60.65 58.25 3i21 h LYS 72 Cb 1.25 -0.11 -0.21 0.00 -1.58 0.00 0.00 32.23 31.59 3i21 h LYS 72 CO -0.15 0.31 -0.29 0.34 -1.08 0.00 0.00 179.45 178.58 3i21 s ASP 73 N -5.37 -1.42 0.26 0.86 -1.08 -0.89 -5.04 116.67 103.99 3i21 s ASP 73 Ca -0.12 0.53 -0.03 0.00 -0.52 0.00 0.00 52.55 52.40 3i21 s ASP 73 Cb 0.20 2.04 0.40 0.00 -1.46 0.00 0.00 42.92 44.10 3i21 s ASP 73 CO 0.77 -0.26 1.85 0.58 0.52 0.00 0.00 175.17 178.63 3i21 h VAL 74 N 5.91 1.03 -0.21 1.11 2.07 -1.79 -2.64 116.25 121.73 3i21 h VAL 74 Ca -0.13 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.03 3i21 h VAL 74 Cb 1.17 -0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 3i21 h VAL 74 CO 0.18 0.19 0.08 0.00 0.02 0.00 0.00 177.57 178.04 3i21 h ALA 75 N 1.45 0.28 -0.70 1.67 0.00 -1.95 -0.83 119.26 119.18 3i21 h ALA 75 Ca 0.41 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 55.22 3i21 h ALA 75 Cb 0.23 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 3i21 h ALA 75 CO -0.19 -0.13 0.46 0.00 0.00 0.00 0.00 179.25 179.39 3i21 h ARG 76 N 0.19 0.89 0.21 0.00 3.08 -1.89 -1.66 114.38 115.20 3i21 h ARG 76 Ca 0.07 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3i21 h ARG 76 Cb 0.19 -0.20 0.00 0.00 0.08 0.00 0.00 29.97 30.04 3i21 h ARG 76 CO -0.01 0.59 -0.10 -0.92 -1.07 0.00 0.00 179.97 178.47 3i21 h TYR 77 N 0.92 -0.26 -0.52 3.04 3.20 -1.21 -1.97 116.97 120.17 3i21 h TYR 77 Ca 0.26 -0.01 0.15 0.00 3.14 0.00 0.00 58.73 62.28 3i21 h TYR 77 Cb -0.07 0.09 -0.02 0.00 1.54 0.00 0.00 36.73 38.27 3i21 h TYR 77 CO -0.00 0.12 0.46 1.79 -1.64 0.00 0.00 178.16 178.89 3i21 h THR 78 N -0.73 0.50 0.00 1.81 1.35 -1.02 0.65 112.91 115.47 3i21 h THR 78 Ca -0.03 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 3i21 h THR 78 Cb 0.50 0.66 0.00 0.00 -1.73 0.00 0.00 68.15 67.58 3i21 h THR 78 CO 0.05 0.00 -0.40 1.67 -0.25 0.00 0.00 175.52 176.58 3i21 n GLN 79 N -3.99 0.27 -0.10 4.72 7.27 -0.64 -2.92 117.38 122.00 3i21 n GLN 79 Ca 0.10 0.13 -0.21 0.00 0.07 0.00 0.00 57.00 57.09 3i21 n GLN 79 Cb 0.67 -1.72 -0.11 0.00 2.41 0.00 0.00 30.24 31.49 3i21 n GLN 79 CO 0.00 0.00 0.00 1.25 0.07 0.00 0.00 177.06 178.38 3i21 h LEU 80 N 0.00 0.00 -1.17 1.69 6.46 0.10 -3.34 115.31 119.06 3i21 h LEU 80 Ca 0.00 -0.47 0.01 0.00 -0.12 0.00 0.00 57.88 57.31 3i21 h LEU 80 Cb 0.73 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 40.62 3i21 h LEU 80 CO 0.00 1.44 0.56 0.16 -0.62 0.00 0.00 178.44 179.99 3i21 h ILE 81 N -1.00 1.21 0.00 4.05 3.07 -1.30 -0.26 117.51 123.28 3i21 h ILE 81 Ca -0.33 -0.39 0.00 0.00 1.55 0.00 0.00 64.86 65.69 3i21 h ILE 81 Cb 1.25 -0.03 0.00 0.00 -0.27 0.00 0.00 36.82 37.76 3i21 h ILE 81 CO -0.20 0.21 0.00 1.05 -1.05 0.00 0.00 178.15 178.16 3i21 h GLU 82 N 1.14 0.00 -0.45 0.16 4.11 -1.71 -2.15 114.58 115.69 3i21 h GLU 82 Ca 0.32 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 59.56 3i21 h GLU 82 Cb -0.12 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 29.03 3i21 h GLU 82 CO -0.07 0.00 0.07 -2.13 0.07 0.00 0.00 179.01 176.95 3i21 n ARG 83 N -2.95 2.32 0.00 1.06 0.63 -0.11 -4.38 116.66 113.23 3i21 n ARG 83 Ca -0.02 -3.07 0.00 0.00 -0.92 0.00 0.00 57.85 53.84 3i21 n ARG 83 Cb 0.11 -1.91 0.00 0.00 0.45 0.00 0.00 32.46 31.12 3i21 n ARG 83 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 3i21 n LEU 84 N -0.89 0.00 -2.70 6.15 4.77 -0.84 -5.01 117.00 118.47 3i21 n LEU 84 Ca 0.34 -0.11 -0.20 0.00 -0.03 0.00 0.00 56.01 56.02 3i21 n LEU 84 Cb 1.12 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 42.24 3i21 n LEU 84 CO 0.26 0.22 0.00 0.61 -1.33 0.00 0.00 177.39 177.15 3i21 n GLY 85 N 0.00 -0.39 0.00 -0.72 0.00 -1.00 -5.01 105.19 98.08 3i21 n GLY 85 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3i21 n GLY 85 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3i21 n LEU 86 N -3.62 0.00 -3.52 0.99 4.77 -1.03 -4.75 117.00 109.84 3i21 n LEU 86 Ca -0.10 0.00 -0.17 0.00 -0.03 0.00 0.00 56.01 55.70 3i21 n LEU 86 Cb 0.61 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.71 3i21 n LEU 86 CO 0.42 -0.23 -0.00 -1.14 -1.33 0.00 0.00 177.39 175.11 3i21 n ARG 87 N -0.46 -1.38 0.00 3.23 3.00 -1.26 -4.90 116.66 114.89 3i21 n ARG 87 Ca 0.00 0.95 0.00 0.00 -0.00 0.00 0.00 57.85 58.80 3i21 n ARG 87 Cb 0.00 -3.86 0.00 0.00 0.00 0.00 0.00 32.46 28.60 3i21 n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17