#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1q n LEU 2 N 0.00 0.00 -4.70 -3.43 7.94 -1.26 -4.92 117.00 110.64 3i1q n LEU 2 Ca 0.00 0.00 -0.62 0.00 -1.11 0.00 0.00 56.01 54.28 3i1q n LEU 2 Cb 0.00 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 43.86 3i1q n LEU 2 CO 0.00 0.00 1.12 -0.24 -1.11 0.00 0.00 177.39 177.16 3i1q n SER 3 N 0.00 1.49 -0.15 1.96 2.88 -1.26 -4.62 113.62 113.92 3i1q n SER 3 Ca 0.00 1.14 0.16 0.00 -1.33 0.00 0.00 58.87 58.84 3i1q n SER 3 Cb 0.00 -0.99 0.52 0.00 -0.75 0.00 0.00 64.21 62.98 3i1q n SER 3 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 3i1q h THR 4 N 4.71 0.79 -0.00 2.46 1.35 -1.99 1.10 112.91 121.33 3i1q h THR 4 Ca -0.46 -0.13 -0.19 0.00 -0.55 0.00 0.00 66.41 65.08 3i1q h THR 4 Cb 1.36 0.38 -0.01 0.00 -1.73 0.00 0.00 68.15 68.14 3i1q h THR 4 CO 0.92 0.07 -0.84 1.05 -0.25 0.00 0.00 175.52 176.47 3i1q h GLU 5 N 0.38 0.17 0.01 4.72 4.11 -2.00 -2.44 114.58 119.53 3i1q h GLU 5 Ca 0.36 -0.17 -0.00 0.00 0.07 0.00 0.00 59.36 59.61 3i1q h GLU 5 Cb 0.85 0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.15 3i1q h GLU 5 CO -0.11 0.91 -0.01 0.00 0.07 0.00 0.00 179.01 179.88 3i1q h ALA 6 N 1.03 -0.02 -0.84 1.06 0.00 -0.85 -2.82 119.26 116.82 3i1q h ALA 6 Ca -0.03 -0.29 0.15 0.00 0.00 0.00 0.00 54.91 54.73 3i1q h ALA 6 Cb 1.46 0.01 -0.09 0.00 0.00 0.00 0.00 17.79 19.16 3i1q h ALA 6 CO 0.13 -0.22 0.43 1.79 0.00 0.00 0.00 179.25 181.38 3i1q h THR 7 N -0.60 0.73 0.01 0.00 1.35 1.00 -1.12 112.91 114.28 3i1q h THR 7 Ca -0.00 -0.21 0.01 0.00 -0.55 0.00 0.00 66.41 65.66 3i1q h THR 7 Cb 0.58 0.06 -0.01 0.00 -1.73 0.00 0.00 68.15 67.05 3i1q h THR 7 CO 0.00 0.11 -0.06 0.00 -0.25 0.00 0.00 175.52 175.33 3i1q h ALA 8 N 1.56 -0.07 -0.70 6.62 0.00 -1.47 -2.42 119.26 122.78 3i1q h ALA 8 Ca 0.46 0.00 0.15 0.00 0.00 0.00 0.00 54.91 55.52 3i1q h ALA 8 Cb 0.65 0.10 -0.13 0.00 0.00 0.00 0.00 17.79 18.41 3i1q h ALA 8 CO -0.36 -0.56 -0.11 0.87 0.00 0.00 0.00 179.25 179.09 3i1q h LYS 9 N -0.11 0.04 -0.50 0.00 1.57 -0.94 0.16 116.57 116.78 3i1q h LYS 9 Ca 0.02 -0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.85 3i1q h LYS 9 Cb 0.14 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.39 3i1q h LYS 9 CO -0.05 0.02 0.22 0.82 -0.57 0.00 0.00 179.45 179.89 3i1q h ILE 10 N 0.04 0.90 -0.05 1.86 2.04 -1.14 -2.36 117.51 118.80 3i1q h ILE 10 Ca 0.35 -0.15 0.03 0.00 1.00 0.00 0.00 64.86 66.09 3i1q h ILE 10 Cb 0.56 0.43 -0.03 0.00 -0.74 0.00 0.00 36.82 37.04 3i1q h ILE 10 CO -0.68 0.08 -0.13 0.58 0.00 0.00 0.00 178.15 178.01 3i1q h VAL 11 N 0.43 0.67 0.00 1.67 2.07 -0.28 -0.39 116.25 120.43 3i1q h VAL 11 Ca 0.23 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.75 3i1q h VAL 11 Cb 0.19 0.67 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 3i1q h VAL 11 CO -0.20 0.00 0.00 -1.20 0.02 0.00 0.00 177.57 176.19 3i1q n SER 12 N -5.26 1.31 0.00 0.57 7.64 -0.31 -1.74 113.62 115.83 3i1q n SER 12 Ca -0.05 -1.42 0.00 0.00 1.01 0.00 0.00 58.87 58.42 3i1q n SER 12 Cb 0.18 -0.35 0.00 0.00 -1.01 0.00 0.00 64.21 63.03 3i1q n SER 12 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3i1q n GLU 13 N 0.36 2.84 -0.01 1.43 1.02 -0.27 -4.93 120.64 121.07 3i1q n GLU 13 Ca 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 57.16 57.12 3i1q n GLU 13 Cb 0.25 -0.63 -0.01 0.00 -0.02 0.00 0.00 31.44 31.02 3i1q n GLU 13 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3i1q n PHE 14 N -0.64 0.00 -0.96 -0.32 3.01 -0.54 -5.08 117.46 112.93 3i1q n PHE 14 Ca 0.00 0.00 -0.29 0.00 1.01 0.00 0.00 57.45 58.17 3i1q n PHE 14 Cb 0.06 -0.11 0.22 0.00 -0.01 0.00 0.00 39.48 39.64 3i1q n PHE 14 CO 0.00 0.00 0.00 0.20 1.01 0.00 0.00 176.76 177.97 3i1q s GLY 15 N -4.03 1.55 0.00 1.37 0.00 -0.71 -4.67 107.32 100.83 3i1q s GLY 15 Ca -0.03 -0.49 0.19 0.00 0.00 0.00 0.00 44.72 44.39 3i1q s GLY 15 CO 0.07 0.24 1.60 0.54 0.00 0.00 0.00 173.10 175.55 3i1q n ARG 16 N -4.58 0.07 0.00 2.90 3.00 -1.26 -4.88 116.66 111.91 3i1q n ARG 16 Ca 0.07 0.16 0.00 0.00 -0.01 0.00 0.00 57.85 58.07 3i1q n ARG 16 Cb 0.57 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.53 3i1q n ARG 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 3i1q n ASP 17 N -1.45 0.00 -4.71 0.55 5.75 -1.26 -5.06 116.55 110.37 3i1q n ASP 17 Ca 0.06 0.00 -0.38 0.00 -0.01 0.00 0.00 54.79 54.46 3i1q n ASP 17 Cb 0.20 0.00 0.05 0.00 -1.03 0.00 0.00 41.12 40.35 3i1q n ASP 17 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3i1q n ALA 18 N -0.52 1.16 0.00 2.12 0.00 -1.26 -1.60 120.51 120.41 3i1q n ALA 18 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.50 3i1q n ALA 18 Cb 0.00 -2.30 0.00 0.00 0.00 0.00 0.00 19.45 17.15 3i1q n ALA 18 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3i1q n ASN 19 N -1.28 0.00 -3.46 0.00 4.13 -1.26 -4.92 115.26 108.48 3i1q n ASN 19 Ca 0.13 0.00 -0.39 0.00 1.68 0.00 0.00 54.58 56.00 3i1q n ASN 19 Cb 0.46 0.00 -0.02 0.00 -1.54 0.00 0.00 39.78 38.68 3i1q n ASN 19 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 3i1q n ASP 20 N 0.29 6.73 0.10 6.41 2.03 -0.63 -4.58 116.55 126.89 3i1q n ASP 20 Ca 0.00 -2.65 0.13 0.00 0.52 0.00 0.00 54.79 52.78 3i1q n ASP 20 Cb 0.00 -1.56 0.45 0.00 -0.72 0.00 0.00 41.12 39.29 3i1q n ASP 20 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 3i1q n THR 21 N 4.20 0.63 0.04 5.18 5.66 -1.26 -3.89 114.28 124.83 3i1q n THR 21 Ca 0.67 -0.09 -0.01 0.00 -3.05 0.00 0.00 64.05 61.58 3i1q n THR 21 Cb 0.28 -0.76 -0.08 0.00 -1.55 0.00 0.00 70.33 68.22 3i1q n THR 21 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 175.07 173.25 3i1q h GLY 22 N 3.82 0.00 -4.04 1.09 0.00 -1.98 -3.39 103.07 98.56 3i1q h GLY 22 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.76 3i1q h GLY 22 CO 0.00 0.00 0.39 -1.26 0.00 0.00 0.00 176.54 175.67 3i1q n SER 23 N -2.95 2.24 -0.08 0.19 2.88 -1.25 -4.73 113.62 109.91 3i1q n SER 23 Ca -0.09 1.15 -0.07 0.00 -1.33 0.00 0.00 58.87 58.54 3i1q n SER 23 Cb 0.85 -1.44 0.00 0.00 -0.75 0.00 0.00 64.21 62.88 3i1q n SER 23 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3i1q h THR 24 N 2.19 0.84 -1.10 2.46 2.02 -1.95 0.15 112.91 117.51 3i1q h THR 24 Ca -0.45 -0.05 0.31 0.00 0.77 0.00 0.00 66.41 66.98 3i1q h THR 24 Cb 1.30 0.67 -0.07 0.00 -1.74 0.00 0.00 68.15 68.31 3i1q h THR 24 CO 0.61 0.03 0.76 -0.33 0.37 0.00 0.00 175.52 176.95 3i1q h GLU 25 N 0.16 0.17 0.00 6.66 3.07 -1.91 -1.17 114.58 121.56 3i1q h GLU 25 Ca 0.15 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.00 3i1q h GLU 25 Cb 0.17 -0.04 0.00 0.00 -0.84 0.00 0.00 28.75 28.04 3i1q h GLU 25 CO -0.20 0.11 0.00 0.28 -1.40 0.00 0.00 179.01 177.80 3i1q n VAL 26 N -4.40 0.00 -0.33 3.13 0.31 -0.00 -3.21 118.33 113.83 3i1q n VAL 26 Ca 0.25 1.01 0.12 0.00 -0.01 0.00 0.00 64.34 65.72 3i1q n VAL 26 Cb 1.07 -2.01 0.26 0.00 -0.91 0.00 0.00 33.84 32.24 3i1q n VAL 26 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 3i1q h GLN 27 N 0.00 0.03 0.10 5.55 4.20 -0.94 0.78 115.11 124.83 3i1q h GLN 27 Ca 0.00 -0.00 0.02 0.00 0.06 0.00 0.00 58.65 58.72 3i1q h GLN 27 Cb 0.00 -0.01 -0.03 0.00 0.30 0.00 0.00 27.48 27.74 3i1q h GLN 27 CO 0.00 0.02 -0.21 0.28 -0.67 0.00 0.00 178.83 178.26 3i1q h VAL 28 N 0.04 0.53 -0.60 -0.54 2.07 -1.37 0.11 116.25 116.50 3i1q h VAL 28 Ca 0.56 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 68.08 3i1q h VAL 28 Cb 1.10 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 31.38 3i1q h VAL 28 CO -0.87 0.00 0.37 0.00 0.02 0.00 0.00 177.57 177.09 3i1q h ALA 29 N 0.43 1.52 -0.45 1.67 0.00 -0.89 0.12 119.26 121.66 3i1q h ALA 29 Ca 0.03 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 3i1q h ALA 29 Cb 0.41 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3i1q h ALA 29 CO -0.12 0.42 0.08 -0.07 0.00 0.00 0.00 179.25 179.56 3i1q h LEU 30 N 0.82 0.72 0.62 0.00 3.38 0.03 0.40 115.31 121.27 3i1q h LEU 30 Ca 0.22 -0.26 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 3i1q h LEU 30 Cb -0.05 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 40.52 3i1q h LEU 30 CO -0.04 0.79 -0.30 -0.07 0.09 0.00 0.00 178.44 178.91 3i1q h LEU 31 N 0.61 -0.70 -0.93 1.67 3.38 -0.52 -3.19 115.31 115.64 3i1q h LEU 31 Ca 0.14 -0.02 0.27 0.00 0.09 0.00 0.00 57.88 58.36 3i1q h LEU 31 Cb 0.38 0.18 -0.15 0.00 0.09 0.00 0.00 40.66 41.16 3i1q h LEU 31 CO 0.01 -0.34 0.35 0.74 0.09 0.00 0.00 178.44 179.29 3i1q h THR 32 N -1.11 0.29 0.00 0.22 2.02 -0.65 0.30 112.91 113.98 3i1q h THR 32 Ca -0.08 -0.08 0.00 0.00 0.77 0.00 0.00 66.41 67.01 3i1q h THR 32 Cb 0.68 0.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 3i1q h THR 32 CO 0.14 0.04 0.00 0.00 0.37 0.00 0.00 175.52 176.07 3i1q n ALA 33 N -2.57 -0.07 0.17 6.16 0.00 0.14 0.41 120.51 124.74 3i1q n ALA 33 Ca 0.25 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.55 3i1q n ALA 33 Cb 0.81 0.37 -0.07 0.00 0.00 0.00 0.00 19.45 20.55 3i1q n ALA 33 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 3i1q h GLN 34 N 0.00 -0.58 -0.86 0.00 1.08 -1.18 -2.33 115.11 111.25 3i1q h GLN 34 Ca 0.00 0.04 0.16 0.00 -1.45 0.00 0.00 58.65 57.40 3i1q h GLN 34 Cb 0.00 0.13 -0.15 0.00 -0.05 0.00 0.00 27.48 27.41 3i1q h GLN 34 CO 0.00 -0.39 -0.26 -0.89 -0.95 0.00 0.00 178.83 176.34 3i1q n ILE 35 N -5.42 -0.40 0.15 2.54 5.41 0.93 0.14 119.36 122.71 3i1q n ILE 35 Ca -0.08 1.98 0.02 0.00 1.00 0.00 0.00 62.75 65.67 3i1q n ILE 35 Cb 0.33 -2.69 0.37 0.00 -0.71 0.00 0.00 39.64 36.94 3i1q n ILE 35 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 3i1q h ASN 36 N 0.00 0.14 0.13 4.38 -0.26 0.47 -3.22 115.58 117.22 3i1q h ASN 36 Ca 0.37 -0.04 -0.27 0.00 -0.56 0.00 0.00 56.30 55.80 3i1q h ASN 36 Cb 0.58 -0.04 0.00 0.00 -1.06 0.00 0.00 38.32 37.81 3i1q h ASN 36 CO -0.87 0.39 -1.33 -0.74 -1.06 0.00 0.00 177.43 173.82 3i1q h HIS 37 N 0.13 0.49 -1.38 1.19 2.76 0.17 -3.26 115.15 115.25 3i1q h HIS 37 Ca 0.02 -0.36 0.40 0.00 -2.20 0.00 0.00 60.37 58.23 3i1q h HIS 37 Cb 0.50 -0.02 -0.06 0.00 1.55 0.00 0.00 27.41 29.39 3i1q h HIS 37 CO 0.00 1.52 1.00 -0.07 -1.30 0.00 0.00 177.93 179.08 3i1q h LEU 38 N -0.28 0.00 -0.72 0.26 -0.00 0.36 -2.21 115.31 112.72 3i1q h LEU 38 Ca -0.28 0.00 0.07 0.00 -0.00 0.00 0.00 57.88 57.67 3i1q h LEU 38 Cb 1.77 0.00 -0.10 0.00 -0.00 0.00 0.00 40.66 42.33 3i1q h LEU 38 CO 0.09 0.00 -0.53 -0.61 -0.00 0.00 0.00 178.44 177.39 3i1q h GLN 39 N 0.00 -0.13 -0.02 1.13 5.75 -1.60 0.28 115.11 120.52 3i1q h GLN 39 Ca 0.65 0.01 0.01 0.00 -0.15 0.00 0.00 58.65 59.17 3i1q h GLN 39 Cb 2.64 0.03 -0.00 0.00 1.07 0.00 0.00 27.48 31.22 3i1q h GLN 39 CO -0.01 -0.09 0.05 0.78 -2.65 0.00 0.00 178.83 176.92 3i1q h GLY 40 N -0.13 0.00 0.67 2.39 0.00 -1.63 -0.97 103.07 103.40 3i1q h GLY 40 Ca 0.12 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.35 3i1q h GLY 40 CO -0.74 0.00 -0.33 0.84 0.00 0.00 0.00 176.54 176.31 3i1q h HIS 41 N 0.00 0.44 0.00 5.60 -0.00 -0.56 -2.72 115.15 117.91 3i1q h HIS 41 Ca 0.01 -0.20 0.00 0.00 -0.00 0.00 0.00 60.37 60.18 3i1q h HIS 41 Cb 0.12 -0.07 0.00 0.00 -0.00 0.00 0.00 27.41 27.46 3i1q h HIS 41 CO 0.00 0.95 0.00 1.19 -0.00 0.00 0.00 177.93 180.07 3i1q n PHE 42 N -4.42 0.00 -0.02 5.26 3.01 -0.97 -3.30 117.46 117.02 3i1q n PHE 42 Ca -0.09 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.25 3i1q n PHE 42 Cb 0.51 -0.16 -0.08 0.00 -0.01 0.00 0.00 39.48 39.75 3i1q n PHE 42 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i1q h ALA 43 N 3.63 0.08 -1.41 4.37 0.00 -0.86 -3.27 119.26 121.81 3i1q h ALA 43 Ca 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 54.91 54.31 3i1q h ALA 43 Cb 0.15 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 17.94 3i1q h ALA 43 CO 0.00 -0.24 -0.21 -1.83 0.00 0.00 0.00 179.25 176.97 3i1q s GLU 44 N -4.95 2.72 0.37 0.00 -1.05 -1.20 -4.72 118.70 109.88 3i1q s GLU 44 Ca -0.15 -1.23 0.00 0.00 -0.15 0.00 0.00 54.97 53.44 3i1q s GLU 44 Cb 0.04 -2.71 0.00 0.00 -0.44 0.00 0.00 34.13 31.02 3i1q s GLU 44 CO 0.69 -0.40 0.00 0.72 0.95 0.00 0.00 175.26 177.22 3i1q n HIS 45 N -1.96 0.00 0.00 4.83 8.25 -1.26 -4.80 115.22 120.27 3i1q n HIS 45 Ca 0.09 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.55 3i1q n HIS 45 Cb 0.59 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.70 3i1q n HIS 45 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3i1q n LYS 46 N 0.00 0.00 -0.37 -0.41 5.02 -1.23 -4.65 118.16 116.52 3i1q n LYS 46 Ca 0.00 0.00 -0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3i1q n LYS 46 Cb 0.00 -0.68 0.13 0.00 -0.02 0.00 0.00 35.03 34.47 3i1q n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3i1q n LYS 47 N 0.00 2.24 -2.79 1.97 4.01 -1.26 -4.56 118.16 117.77 3i1q n LYS 47 Ca 0.00 -1.17 -0.43 0.00 -0.51 0.00 0.00 58.31 56.20 3i1q n LYS 47 Cb 0.00 -1.71 0.01 0.00 -0.51 0.00 0.00 35.03 32.82 3i1q n LYS 47 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 3i1q n ASP 48 N 0.15 5.92 -0.19 4.39 4.64 -1.26 -4.83 116.55 125.38 3i1q n ASP 48 Ca 0.13 -3.29 -0.08 0.00 -1.38 0.00 0.00 54.79 50.17 3i1q n ASP 48 Cb 0.68 -1.35 0.02 0.00 -1.04 0.00 0.00 41.12 39.43 3i1q n ASP 48 CO 0.00 0.00 0.00 0.45 -0.82 0.00 0.00 177.20 176.83 3i1q h HIS 49 N 5.62 0.85 -0.95 -0.67 3.86 -2.00 -2.45 115.15 119.41 3i1q h HIS 49 Ca 0.27 -0.08 0.17 0.00 -1.16 0.00 0.00 60.37 59.57 3i1q h HIS 49 Cb 0.63 -0.25 -0.08 0.00 1.06 0.00 0.00 27.41 28.77 3i1q h HIS 49 CO 1.09 0.72 0.60 0.45 0.86 0.00 0.00 177.93 181.65 3i1q h HIS 50 N 0.74 0.88 -0.07 2.45 3.86 -1.99 -1.08 115.15 119.94 3i1q h HIS 50 Ca 0.17 0.03 -0.08 0.00 -1.16 0.00 0.00 60.37 59.33 3i1q h HIS 50 Cb 0.26 -0.27 0.00 0.00 1.06 0.00 0.00 27.41 28.46 3i1q h HIS 50 CO 0.01 0.27 -0.27 0.77 0.86 0.00 0.00 177.93 179.57 3i1q h SER 51 N 0.70 0.36 0.00 2.45 0.02 -1.88 -2.92 113.55 112.29 3i1q h SER 51 Ca 0.50 -0.63 0.00 0.00 -0.84 0.00 0.00 61.79 60.82 3i1q h SER 51 Cb 0.84 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.28 3i1q h SER 51 CO -0.26 0.93 0.00 -0.09 -1.14 0.00 0.00 176.83 176.27 3i1q h ARG 52 N -0.18 0.00 0.00 3.45 2.43 -0.80 -0.32 114.38 118.96 3i1q h ARG 52 Ca -0.01 0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.18 3i1q h ARG 52 Cb 0.91 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.43 3i1q h ARG 52 CO 0.06 0.00 -0.13 -0.09 -1.51 0.00 0.00 179.97 178.30 3i1q h ARG 53 N 0.00 -0.21 -0.36 0.20 2.43 -1.04 -1.14 114.38 114.26 3i1q h ARG 53 Ca 0.00 0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.16 3i1q h ARG 53 Cb 0.00 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.58 3i1q h ARG 53 CO 0.00 -0.14 0.12 0.78 -1.51 0.00 0.00 179.97 179.21 3i1q h GLY 54 N -0.22 0.60 1.10 2.80 0.00 -1.16 -2.50 103.07 103.68 3i1q h GLY 54 Ca 0.04 -0.35 0.10 0.00 0.00 0.00 0.00 47.33 47.12 3i1q h GLY 54 CO -0.13 0.33 0.37 -2.00 0.00 0.00 0.00 176.54 175.11 3i1q h LEU 55 N 0.43 0.28 -0.31 3.11 5.85 -1.27 0.25 115.31 123.65 3i1q h LEU 55 Ca 0.12 0.01 -0.20 0.00 0.84 0.00 0.00 57.88 58.65 3i1q h LEU 55 Cb 0.24 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.22 3i1q h LEU 55 CO -0.00 0.17 -0.69 -0.07 -0.34 0.00 0.00 178.44 177.51 3i1q h LEU 56 N 0.32 0.76 -1.58 2.25 3.38 -1.02 -2.69 115.31 116.72 3i1q h LEU 56 Ca 0.25 -0.47 -0.05 0.00 0.09 0.00 0.00 57.88 57.71 3i1q h LEU 56 Cb 0.58 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 3i1q h LEU 56 CO -0.06 1.24 -0.22 -0.09 0.09 0.00 0.00 178.44 179.40 3i1q h ARG 57 N 0.47 0.00 -0.02 1.13 2.43 -0.14 0.18 114.38 118.43 3i1q h ARG 57 Ca -0.03 0.00 -0.14 0.00 -0.81 0.00 0.00 59.98 59.01 3i1q h ARG 57 Cb 1.28 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.84 3i1q h ARG 57 CO 0.13 0.22 -0.53 0.52 -1.51 0.00 0.00 179.97 178.81 3i1q h MET 58 N 0.00 0.40 -0.24 0.20 2.86 -0.89 0.11 114.93 117.36 3i1q h MET 58 Ca -0.00 -0.40 -0.08 0.00 -2.06 0.00 0.00 59.70 57.17 3i1q h MET 58 Cb 0.47 0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 3i1q h MET 58 CO 0.03 1.06 -0.18 0.28 1.06 0.00 0.00 176.91 179.16 3i1q h VAL 59 N -0.11 1.24 0.50 -2.22 2.07 -1.25 0.22 116.25 116.69 3i1q h VAL 59 Ca -0.06 -1.08 -0.02 0.00 0.82 0.00 0.00 66.70 66.36 3i1q h VAL 59 Cb 1.23 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 32.25 3i1q h VAL 59 CO 0.10 0.34 -0.24 0.28 0.02 0.00 0.00 177.57 178.08 3i1q h SER 60 N 0.39 -0.57 0.02 0.57 0.02 -0.53 0.20 113.55 113.65 3i1q h SER 60 Ca 0.07 -0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 61.00 3i1q h SER 60 Cb 0.54 0.15 0.00 0.00 0.14 0.00 0.00 62.40 63.23 3i1q h SER 60 CO 0.04 -0.35 -0.01 -0.61 -1.14 0.00 0.00 176.83 174.76 3i1q h GLN 61 N -0.75 -0.02 0.11 3.45 4.15 -0.84 -1.77 115.11 119.44 3i1q h GLN 61 Ca -0.07 0.00 0.02 0.00 0.77 0.00 0.00 58.65 59.37 3i1q h GLN 61 Cb 0.55 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 28.20 3i1q h GLN 61 CO 0.11 0.01 -0.36 -0.09 -1.93 0.00 0.00 178.83 176.57 3i1q h ARG 62 N -0.04 -0.56 -1.01 1.69 2.43 -0.54 0.47 114.38 116.82 3i1q h ARG 62 Ca -0.00 0.04 0.26 0.00 -0.81 0.00 0.00 59.98 59.47 3i1q h ARG 62 Cb 0.04 0.13 -0.07 0.00 -0.42 0.00 0.00 29.97 29.64 3i1q h ARG 62 CO 0.00 -0.37 0.67 -0.09 -1.51 0.00 0.00 179.97 178.67 3i1q h ARG 63 N -0.58 0.29 0.07 0.20 1.12 -0.91 0.13 114.38 114.71 3i1q h ARG 63 Ca 0.03 -0.02 -0.24 0.00 -1.11 0.00 0.00 59.98 58.64 3i1q h ARG 63 Cb 0.61 -0.07 -0.00 0.00 -0.01 0.00 0.00 29.97 30.50 3i1q h ARG 63 CO -0.21 0.19 -1.10 0.87 -3.11 0.00 0.00 179.97 176.61 3i1q h LYS 64 N 0.30 0.23 0.08 0.20 1.57 0.13 -2.60 116.57 116.48 3i1q h LYS 64 Ca 0.54 -0.34 -0.00 0.00 -1.87 0.00 0.00 60.65 58.97 3i1q h LYS 64 Cb 1.54 0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.97 3i1q h LYS 64 CO -0.19 1.12 -0.04 -0.07 -0.57 0.00 0.00 179.45 179.70 3i1q h LEU 65 N 0.09 -0.09 -0.24 2.94 -0.00 0.14 -3.04 115.31 115.10 3i1q h LEU 65 Ca -0.09 -0.40 0.06 0.00 -0.00 0.00 0.00 57.88 57.45 3i1q h LEU 65 Cb 1.81 0.02 -0.07 0.00 -0.00 0.00 0.00 40.66 42.42 3i1q h LEU 65 CO 0.17 0.37 -0.32 -0.07 -0.00 0.00 0.00 178.44 178.59 3i1q h LEU 66 N -0.58 -1.04 -2.67 1.67 3.38 -0.89 0.06 115.31 115.25 3i1q h LEU 66 Ca -0.01 0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.13 3i1q h LEU 66 Cb 0.48 0.46 -0.00 0.00 0.09 0.00 0.00 40.66 41.69 3i1q h LEU 66 CO 0.02 -0.34 0.10 0.44 0.09 0.00 0.00 178.44 178.75 3i1q h ASP 67 N -0.34 0.00 0.14 -0.43 5.19 -1.53 0.12 116.42 119.58 3i1q h ASP 67 Ca 0.13 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.53 3i1q h ASP 67 Cb 0.54 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.05 3i1q h ASP 67 CO -0.43 0.00 -0.07 0.22 -3.12 0.00 0.00 179.24 175.85 3i1q h TYR 68 N 0.00 -0.17 -1.10 4.55 3.20 -0.89 -3.12 116.97 119.44 3i1q h TYR 68 Ca 0.00 -0.00 0.31 0.00 3.14 0.00 0.00 58.73 62.18 3i1q h TYR 68 Cb 0.21 0.06 -0.06 0.00 1.54 0.00 0.00 36.73 38.47 3i1q h TYR 68 CO 0.00 -0.11 0.76 1.25 -1.64 0.00 0.00 178.16 178.43 3i1q h LEU 69 N -0.68 0.15 -0.88 2.82 6.46 -0.44 0.54 115.31 123.28 3i1q h LEU 69 Ca -0.02 0.03 -0.10 0.00 -0.12 0.00 0.00 57.88 57.68 3i1q h LEU 69 Cb 0.14 0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 40.06 3i1q h LEU 69 CO 0.03 0.03 -0.20 0.50 -0.62 0.00 0.00 178.44 178.18 3i1q h LYS 70 N 0.13 0.60 0.00 1.25 3.64 -0.90 -1.69 116.57 119.62 3i1q h LYS 70 Ca 0.56 -0.22 -0.04 0.00 -1.27 0.00 0.00 60.65 59.68 3i1q h LYS 70 Cb 1.94 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 33.71 3i1q h LYS 70 CO -0.11 0.76 -0.23 0.07 -2.27 0.00 0.00 179.45 177.67 3i1q h ARG 71 N 0.54 0.00 0.00 1.90 0.11 0.15 -3.38 114.38 113.70 3i1q h ARG 71 Ca 0.08 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.16 3i1q h ARG 71 Cb 0.64 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.72 3i1q h ARG 71 CO 0.05 0.19 -0.28 1.63 0.10 0.00 0.00 179.97 181.66 3i1q n LYS 72 N -3.13 0.24 -4.05 0.08 4.76 -0.95 -4.91 118.16 110.19 3i1q n LYS 72 Ca 0.03 0.38 -0.31 0.00 -2.87 0.00 0.00 58.31 55.53 3i1q n LYS 72 Cb 0.61 -1.22 -0.16 0.00 -1.84 0.00 0.00 35.03 32.42 3i1q n LYS 72 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3i1q s ASP 73 N -4.68 3.57 0.36 4.39 -1.08 -0.64 -4.99 116.67 113.59 3i1q s ASP 73 Ca -0.08 -0.94 0.19 0.00 -0.52 0.00 0.00 52.55 51.20 3i1q s ASP 73 Cb 0.01 -1.37 0.47 0.00 -1.46 0.00 0.00 42.92 40.57 3i1q s ASP 73 CO 0.12 -0.12 1.63 0.58 0.52 0.00 0.00 175.17 177.91 3i1q h VAL 74 N 6.36 0.69 0.29 1.11 2.07 -1.76 -3.20 116.25 121.81 3i1q h VAL 74 Ca -0.31 -1.65 -0.01 0.00 0.82 0.00 0.00 66.70 65.55 3i1q h VAL 74 Cb 1.10 2.09 0.00 0.00 -1.52 0.00 0.00 31.29 32.96 3i1q h VAL 74 CO 0.52 0.34 -0.14 0.00 0.02 0.00 0.00 177.57 178.31 3i1q h ALA 75 N 1.65 -0.64 -0.33 1.67 0.00 -1.93 -2.81 119.26 116.86 3i1q h ALA 75 Ca -0.00 -0.08 0.09 0.00 0.00 0.00 0.00 54.91 54.92 3i1q h ALA 75 Cb 1.06 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 3i1q h ALA 75 CO 0.05 -0.62 0.39 0.00 0.00 0.00 0.00 179.25 179.07 3i1q h ARG 76 N -0.63 0.00 0.00 0.00 3.08 -1.93 -0.27 114.38 114.64 3i1q h ARG 76 Ca -0.04 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.01 3i1q h ARG 76 Cb 0.30 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.35 3i1q h ARG 76 CO 0.06 0.00 0.00 0.98 -1.07 0.00 0.00 179.97 179.94 3i1q n TYR 77 N -3.65 0.00 -0.40 3.04 9.36 -1.21 -1.40 117.16 122.90 3i1q n TYR 77 Ca 0.05 0.00 -0.07 0.00 3.32 0.00 0.00 57.90 61.20 3i1q n TYR 77 Cb 0.54 0.00 -0.04 0.00 -0.63 0.00 0.00 39.34 39.20 3i1q n TYR 77 CO 0.00 0.00 0.00 1.79 0.22 0.00 0.00 176.86 178.87 3i1q h THR 78 N 0.00 0.00 -0.94 2.97 1.35 -1.22 0.43 112.91 115.50 3i1q h THR 78 Ca 0.00 0.00 0.14 0.00 -0.55 0.00 0.00 66.41 66.00 3i1q h THR 78 Cb 0.00 0.00 -0.15 0.00 -1.73 0.00 0.00 68.15 66.28 3i1q h THR 78 CO 0.00 0.00 -0.39 1.67 -0.25 0.00 0.00 175.52 176.55 3i1q n GLN 79 N -5.34 -0.25 0.31 4.72 7.27 -0.14 -0.55 117.38 123.40 3i1q n GLN 79 Ca 0.05 1.44 -0.12 0.00 0.07 0.00 0.00 57.00 58.44 3i1q n GLN 79 Cb 0.32 -2.13 -0.06 0.00 2.41 0.00 0.00 30.24 30.78 3i1q n GLN 79 CO 0.00 0.00 0.00 1.25 0.07 0.00 0.00 177.06 178.38 3i1q h LEU 80 N 0.00 -0.68 -1.20 1.69 5.85 0.10 -0.28 115.31 120.79 3i1q h LEU 80 Ca 0.30 0.03 0.08 0.00 0.84 0.00 0.00 57.88 59.12 3i1q h LEU 80 Cb 0.54 0.18 -0.06 0.00 0.37 0.00 0.00 40.66 41.69 3i1q h LEU 80 CO -0.92 -0.48 0.57 0.16 -0.34 0.00 0.00 178.44 177.42 3i1q h ILE 81 N -0.79 1.02 0.00 4.05 3.07 -0.66 2.80 117.51 127.00 3i1q h ILE 81 Ca -0.08 -0.32 0.00 0.00 1.55 0.00 0.00 64.86 66.01 3i1q h ILE 81 Cb 0.61 0.01 0.00 0.00 -0.27 0.00 0.00 36.82 37.16 3i1q h ILE 81 CO 0.13 0.17 0.00 -0.33 -1.05 0.00 0.00 178.15 177.07 3i1q h GLU 82 N 0.93 0.00 0.05 0.16 3.07 -0.83 0.75 114.58 118.71 3i1q h GLU 82 Ca 0.39 0.00 -0.33 0.00 -0.50 0.00 0.00 59.36 58.92 3i1q h GLU 82 Cb 0.29 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 28.17 3i1q h GLU 82 CO -0.15 0.00 -1.84 -2.13 -1.40 0.00 0.00 179.01 173.49 3i1q n ARG 83 N -2.83 0.65 0.10 2.33 0.63 0.24 -4.19 116.66 113.60 3i1q n ARG 83 Ca 0.02 0.37 0.13 0.00 -0.92 0.00 0.00 57.85 57.46 3i1q n ARG 83 Cb 0.37 -1.67 0.36 0.00 0.45 0.00 0.00 32.46 31.96 3i1q n ARG 83 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 3i1q h LEU 84 N -0.51 0.00 -2.22 6.15 5.85 0.45 -3.49 115.31 121.54 3i1q h LEU 84 Ca -0.45 -0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.24 3i1q h LEU 84 Cb 1.68 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.63 3i1q h LEU 84 CO -0.12 0.01 -1.02 0.61 -0.34 0.00 0.00 178.44 177.59 3i1q n GLY 85 N 1.30 -4.64 0.00 3.75 0.00 0.26 -5.02 105.19 100.85 3i1q n GLY 85 Ca 0.05 0.88 0.00 0.00 0.00 0.00 0.00 46.02 46.95 3i1q n GLY 85 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3i1q n LEU 86 N 1.18 0.00 0.00 0.99 -0.00 -1.09 -5.01 117.00 113.06 3i1q n LEU 86 Ca -0.24 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.77 3i1q n LEU 86 Cb 0.36 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.78 3i1q n LEU 86 CO 0.22 0.00 0.00 -1.14 -0.00 0.00 0.00 177.39 176.47 3i1q n ARG 87 N 0.00 0.00 -0.30 1.47 3.00 -1.26 -4.87 116.66 114.70 3i1q n ARG 87 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3i1q n ARG 87 Cb 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 32.46 31.34 3i1q n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17