#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1z s LEU 2 N 0.00 1.19 -0.36 -3.43 2.96 -1.26 -5.11 118.68 112.68 3i1z s LEU 2 Ca 0.00 0.36 -0.43 0.00 -0.22 0.00 0.00 54.13 53.84 3i1z s LEU 2 Cb 0.00 0.58 -0.17 0.00 0.50 0.00 0.00 46.19 47.09 3i1z s LEU 2 CO 0.00 -0.08 1.69 -0.24 -1.32 0.00 0.00 176.35 176.40 3i1z n SER 3 N 3.24 1.94 0.15 3.68 2.88 -1.26 -4.71 113.62 119.54 3i1z n SER 3 Ca -0.15 1.12 0.14 0.00 -1.33 0.00 0.00 58.87 58.65 3i1z n SER 3 Cb 0.57 -1.04 0.70 0.00 -0.75 0.00 0.00 64.21 63.69 3i1z n SER 3 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 3i1z h THR 4 N 5.13 0.80 0.00 2.46 1.35 -1.99 0.81 112.91 121.48 3i1z h THR 4 Ca -0.46 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.40 3i1z h THR 4 Cb 1.34 0.87 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 3i1z h THR 4 CO 0.97 0.00 -0.39 -1.84 -0.25 0.00 0.00 175.52 174.01 3i1z n GLU 5 N -4.35 0.06 -0.05 4.72 0.28 -1.26 -1.63 120.64 118.41 3i1z n GLU 5 Ca 0.03 0.02 -0.18 0.00 -0.16 0.00 0.00 57.16 56.87 3i1z n GLU 5 Cb 0.33 -1.54 -0.14 0.00 1.43 0.00 0.00 31.44 31.52 3i1z n GLU 5 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3i1z n ALA 6 N -1.57 1.18 -0.09 -1.84 0.00 0.17 -3.61 120.51 114.76 3i1z n ALA 6 Ca 0.05 -0.83 -0.07 0.00 0.00 0.00 0.00 53.44 52.60 3i1z n ALA 6 Cb 0.36 -0.48 0.10 0.00 0.00 0.00 0.00 19.45 19.43 3i1z n ALA 6 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 3i1z h THR 7 N 0.04 1.27 0.00 0.00 1.35 0.29 -2.82 112.91 113.03 3i1z h THR 7 Ca -0.47 -1.29 -0.05 0.00 -0.55 0.00 0.00 66.41 64.05 3i1z h THR 7 Cb 2.01 1.17 -0.01 0.00 -1.73 0.00 0.00 68.15 69.59 3i1z h THR 7 CO 0.03 0.43 -0.25 0.00 -0.25 0.00 0.00 175.52 175.48 3i1z h ALA 8 N 1.11 1.44 -0.45 6.62 0.00 -1.47 -1.67 119.26 124.83 3i1z h ALA 8 Ca 0.10 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.68 3i1z h ALA 8 Cb 0.69 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 3i1z h ALA 8 CO 0.05 0.31 -0.10 0.87 0.00 0.00 0.00 179.25 180.38 3i1z h LYS 9 N 0.00 0.87 0.44 0.00 1.57 -1.56 -2.12 116.57 115.76 3i1z h LYS 9 Ca -0.00 -0.33 -0.01 0.00 -1.87 0.00 0.00 60.65 58.43 3i1z h LYS 9 Cb 0.48 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.72 3i1z h LYS 9 CO 0.03 0.97 -0.44 0.82 -0.57 0.00 0.00 179.45 180.27 3i1z h ILE 10 N 0.71 0.00 -0.63 1.86 2.04 -1.09 0.07 117.51 120.47 3i1z h ILE 10 Ca 0.12 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.08 3i1z h ILE 10 Cb 0.65 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 36.65 3i1z h ILE 10 CO 0.04 0.00 0.21 0.58 0.00 0.00 0.00 178.15 178.98 3i1z h VAL 11 N -0.87 0.72 0.00 1.67 2.07 -1.61 0.55 116.25 118.78 3i1z h VAL 11 Ca -0.06 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.34 3i1z h VAL 11 Cb 0.76 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 30.84 3i1z h VAL 11 CO -0.05 0.07 0.00 -1.20 0.02 0.00 0.00 177.57 176.40 3i1z n SER 12 N -5.03 0.00 -0.04 0.57 7.64 -0.80 0.02 113.62 115.98 3i1z n SER 12 Ca 0.09 -0.18 -0.08 0.00 1.01 0.00 0.00 58.87 59.71 3i1z n SER 12 Cb 0.31 -0.07 -0.03 0.00 -1.01 0.00 0.00 64.21 63.41 3i1z n SER 12 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3i1z n GLU 13 N -1.07 0.17 0.05 1.43 1.02 0.69 -4.81 120.64 118.12 3i1z n GLU 13 Ca 0.06 0.07 0.11 0.00 -0.02 0.00 0.00 57.16 57.39 3i1z n GLU 13 Cb 0.04 -0.84 0.06 0.00 -0.02 0.00 0.00 31.44 30.68 3i1z n GLU 13 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3i1z n PHE 14 N -3.27 0.45 -1.52 -0.32 3.01 0.16 -4.94 117.46 111.03 3i1z n PHE 14 Ca -0.16 0.13 -0.31 0.00 1.01 0.00 0.00 57.45 58.12 3i1z n PHE 14 Cb 0.62 -0.58 0.06 0.00 -0.01 0.00 0.00 39.48 39.57 3i1z n PHE 14 CO 0.00 0.00 0.00 0.20 1.01 0.00 0.00 176.76 177.97 3i1z s GLY 15 N -3.80 1.73 0.00 1.37 0.00 0.10 -4.57 107.32 102.16 3i1z s GLY 15 Ca 0.03 0.20 0.21 0.00 0.00 0.00 0.00 44.72 45.16 3i1z s GLY 15 CO 0.78 0.52 1.67 0.54 0.00 0.00 0.00 173.10 176.61 3i1z n ARG 16 N -3.13 0.00 -1.51 2.90 3.00 -1.26 -4.90 116.66 111.75 3i1z n ARG 16 Ca 0.08 0.14 -0.00 0.00 -0.01 0.00 0.00 57.85 58.06 3i1z n ARG 16 Cb 0.53 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.49 3i1z n ARG 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 3i1z n ASP 17 N -1.51 -0.03 -4.88 0.55 5.75 -1.26 -5.10 116.55 110.07 3i1z n ASP 17 Ca 0.05 -1.02 -0.31 0.00 -0.01 0.00 0.00 54.79 53.50 3i1z n ASP 17 Cb 0.25 0.05 -0.05 0.00 -1.03 0.00 0.00 41.12 40.34 3i1z n ASP 17 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3i1z s ALA 18 N -1.02 3.61 0.00 2.12 0.00 -1.26 -4.03 121.76 121.19 3i1z s ALA 18 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 51.96 51.61 3i1z s ALA 18 Cb -0.00 -2.36 0.00 0.00 0.00 0.00 0.00 23.12 20.76 3i1z s ALA 18 CO 0.00 0.51 0.00 0.09 0.00 0.00 0.00 175.76 176.36 3i1z n ASN 19 N -0.19 0.00 -3.26 0.00 4.13 -1.26 -4.89 115.26 109.79 3i1z n ASN 19 Ca -0.00 0.00 -0.29 0.00 1.68 0.00 0.00 54.58 55.97 3i1z n ASN 19 Cb 0.52 -0.03 -0.02 0.00 -1.54 0.00 0.00 39.78 38.71 3i1z n ASN 19 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 3i1z n ASP 20 N 0.00 5.93 -0.52 6.41 2.03 -1.26 -4.64 116.55 124.51 3i1z n ASP 20 Ca 0.00 -2.44 0.02 0.00 0.52 0.00 0.00 54.79 52.90 3i1z n ASP 20 Cb 0.00 -1.26 0.09 0.00 -0.72 0.00 0.00 41.12 39.23 3i1z n ASP 20 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 3i1z n THR 21 N 4.15 0.40 0.00 5.18 5.66 -1.26 -3.67 114.28 124.73 3i1z n THR 21 Ca 0.55 -0.27 0.00 0.00 -3.05 0.00 0.00 64.05 61.28 3i1z n THR 21 Cb 0.18 -0.09 0.00 0.00 -1.55 0.00 0.00 70.33 68.87 3i1z n THR 21 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3i1z n GLY 22 N 0.55 0.69 3.69 1.09 0.00 -1.26 -4.80 105.19 105.15 3i1z n GLY 22 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 3i1z n GLY 22 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3i1z n SER 23 N -0.83 2.55 -0.02 1.61 2.88 -1.24 -4.78 113.62 113.79 3i1z n SER 23 Ca 0.00 1.15 -0.01 0.00 -1.33 0.00 0.00 58.87 58.69 3i1z n SER 23 Cb 0.00 -1.48 -0.01 0.00 -0.75 0.00 0.00 64.21 61.97 3i1z n SER 23 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3i1z h THR 24 N 2.28 0.00 -1.38 2.46 2.02 -1.97 -1.00 112.91 115.32 3i1z h THR 24 Ca -0.47 0.00 0.43 0.00 0.77 0.00 0.00 66.41 67.14 3i1z h THR 24 Cb 1.29 0.00 -0.11 0.00 -1.74 0.00 0.00 68.15 67.59 3i1z h THR 24 CO 0.61 0.00 0.92 -0.33 0.37 0.00 0.00 175.52 177.09 3i1z h GLU 25 N -0.01 0.10 0.64 6.66 3.07 -1.91 0.74 114.58 123.87 3i1z h GLU 25 Ca 0.01 -0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 3i1z h GLU 25 Cb 0.03 -0.02 0.01 0.00 -0.84 0.00 0.00 28.75 27.92 3i1z h GLU 25 CO -0.04 0.06 -0.31 0.28 -1.40 0.00 0.00 179.01 177.60 3i1z h VAL 26 N 0.10 0.00 -0.67 3.13 2.07 -1.43 -2.97 116.25 116.48 3i1z h VAL 26 Ca 0.78 -0.16 0.13 0.00 0.82 0.00 0.00 66.70 68.27 3i1z h VAL 26 Cb 2.60 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 32.28 3i1z h VAL 26 CO -0.29 0.00 0.19 1.56 0.02 0.00 0.00 177.57 179.04 3i1z h GLN 27 N -1.03 0.31 -0.08 1.57 4.20 -0.65 0.33 115.11 119.76 3i1z h GLN 27 Ca -0.09 -0.02 0.02 0.00 0.06 0.00 0.00 58.65 58.63 3i1z h GLN 27 Cb 0.66 -0.07 -0.05 0.00 0.30 0.00 0.00 27.48 28.32 3i1z h GLN 27 CO 0.15 0.20 -0.48 0.28 -0.67 0.00 0.00 178.83 178.30 3i1z h VAL 28 N 0.32 0.00 -0.96 -0.54 2.07 -1.47 0.28 116.25 115.94 3i1z h VAL 28 Ca 0.36 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.94 3i1z h VAL 28 Cb 0.55 0.00 -0.07 0.00 -1.52 0.00 0.00 31.29 30.26 3i1z h VAL 28 CO -0.42 0.00 0.62 0.00 0.02 0.00 0.00 177.57 177.79 3i1z h ALA 29 N -0.47 1.33 -0.61 1.67 0.00 -1.25 0.34 119.26 120.28 3i1z h ALA 29 Ca 0.02 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.04 3i1z h ALA 29 Cb 0.62 -0.29 -0.11 0.00 0.00 0.00 0.00 17.79 18.01 3i1z h ALA 29 CO -0.37 0.40 -0.05 -0.07 0.00 0.00 0.00 179.25 179.16 3i1z h LEU 30 N 1.12 -0.38 0.56 0.00 3.38 0.13 -0.18 115.31 119.94 3i1z h LEU 30 Ca 0.42 0.16 -0.03 0.00 0.09 0.00 0.00 57.88 58.52 3i1z h LEU 30 Cb 0.16 0.31 0.01 0.00 0.09 0.00 0.00 40.66 41.23 3i1z h LEU 30 CO -0.17 -0.15 -0.27 -0.07 0.09 0.00 0.00 178.44 177.87 3i1z h LEU 31 N 0.07 -0.63 -0.84 1.67 3.38 0.45 -3.29 115.31 116.12 3i1z h LEU 31 Ca 0.31 -0.02 0.18 0.00 0.09 0.00 0.00 57.88 58.45 3i1z h LEU 31 Cb 0.50 0.16 -0.16 0.00 0.09 0.00 0.00 40.66 41.26 3i1z h LEU 31 CO -0.56 -0.24 -0.16 0.41 0.09 0.00 0.00 178.44 177.97 3i1z n THR 32 N -5.28 -0.35 0.12 0.22 -1.04 0.11 0.19 114.28 108.25 3i1z n THR 32 Ca -0.10 1.91 -0.13 0.00 -2.04 0.00 0.00 64.05 63.69 3i1z n THR 32 Cb 0.32 -2.67 -0.06 0.00 -1.82 0.00 0.00 70.33 66.10 3i1z n THR 32 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3i1z h ALA 33 N 1.68 -0.35 0.94 2.41 0.00 -1.16 -0.43 119.26 122.35 3i1z h ALA 33 Ca 0.42 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.24 3i1z h ALA 33 Cb 0.70 0.28 0.01 0.00 0.00 0.00 0.00 17.79 18.78 3i1z h ALA 33 CO -0.85 -0.73 -0.46 1.96 0.00 0.00 0.00 179.25 179.17 3i1z h GLN 34 N -0.39 -1.23 -0.72 0.00 1.08 -0.32 -0.93 115.11 112.60 3i1z h GLN 34 Ca 0.01 0.08 0.14 0.00 -1.45 0.00 0.00 58.65 57.43 3i1z h GLN 34 Cb 0.38 0.28 -0.13 0.00 -0.05 0.00 0.00 27.48 27.96 3i1z h GLN 34 CO -0.07 -0.82 -0.20 -0.89 -0.95 0.00 0.00 178.83 175.90 3i1z n ILE 35 N -5.64 -0.31 0.25 2.54 5.41 0.12 0.19 119.36 121.91 3i1z n ILE 35 Ca -0.16 1.65 -0.14 0.00 1.00 0.00 0.00 62.75 65.10 3i1z n ILE 35 Cb 0.51 -2.26 -0.08 0.00 -0.71 0.00 0.00 39.64 37.10 3i1z n ILE 35 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 3i1z h ASN 36 N 0.00 -0.55 -0.73 4.38 -0.26 -0.78 -3.17 115.58 114.47 3i1z h ASN 36 Ca 0.33 -0.08 0.09 0.00 -0.56 0.00 0.00 56.30 56.08 3i1z h ASN 36 Cb 0.51 0.14 -0.05 0.00 -1.06 0.00 0.00 38.32 37.86 3i1z h ASN 36 CO -0.73 -0.19 0.48 -0.74 -1.06 0.00 0.00 177.43 175.19 3i1z h HIS 37 N -0.95 0.68 -0.67 1.19 2.76 0.45 0.40 115.15 119.00 3i1z h HIS 37 Ca -0.07 0.02 0.13 0.00 -2.20 0.00 0.00 60.37 58.25 3i1z h HIS 37 Cb 0.59 -0.22 -0.04 0.00 1.55 0.00 0.00 27.41 29.29 3i1z h HIS 37 CO 0.01 0.32 0.45 -0.07 -1.30 0.00 0.00 177.93 177.34 3i1z h LEU 38 N 0.64 0.34 -1.50 0.26 -0.00 -0.25 -2.68 115.31 112.13 3i1z h LEU 38 Ca 0.34 0.01 0.27 0.00 -0.00 0.00 0.00 57.88 58.50 3i1z h LEU 38 Cb 0.46 -0.06 -0.08 0.00 -0.00 0.00 0.00 40.66 40.98 3i1z h LEU 38 CO -0.12 0.19 0.68 -0.61 -0.00 0.00 0.00 178.44 178.59 3i1z h GLN 39 N 0.37 0.31 -0.12 1.13 5.75 -0.88 0.24 115.11 121.91 3i1z h GLN 39 Ca 0.32 -0.02 -0.22 0.00 -0.15 0.00 0.00 58.65 58.58 3i1z h GLN 39 Cb 0.75 -0.07 0.01 0.00 1.07 0.00 0.00 27.48 29.24 3i1z h GLN 39 CO -0.09 0.21 -0.78 0.78 -2.65 0.00 0.00 178.83 176.30 3i1z h GLY 40 N 0.32 0.83 1.56 2.39 0.00 -1.64 0.29 103.07 106.82 3i1z h GLY 40 Ca 0.57 -1.21 0.04 0.00 0.00 0.00 0.00 47.33 46.73 3i1z h GLY 40 CO -0.23 1.07 0.20 0.84 0.00 0.00 0.00 176.54 178.43 3i1z h HIS 41 N 0.46 0.22 0.00 5.60 -0.00 -0.66 0.12 115.15 120.89 3i1z h HIS 41 Ca -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.31 3i1z h HIS 41 Cb 1.42 -0.07 0.00 0.00 -0.00 0.00 0.00 27.41 28.75 3i1z h HIS 41 CO 0.09 0.13 -1.15 1.19 -0.00 0.00 0.00 177.93 178.19 3i1z n PHE 42 N -4.49 0.36 0.00 5.26 3.01 -0.86 -4.46 117.46 116.28 3i1z n PHE 42 Ca 0.03 0.11 0.00 0.00 1.01 0.00 0.00 57.45 58.59 3i1z n PHE 42 Cb 0.21 -0.54 0.00 0.00 -0.01 0.00 0.00 39.48 39.13 3i1z n PHE 42 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i1z n ALA 43 N -1.95 -0.10 -1.93 4.37 0.00 0.10 -3.16 120.51 117.84 3i1z n ALA 43 Ca 0.01 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.17 3i1z n ALA 43 Cb 0.48 0.25 0.14 0.00 0.00 0.00 0.00 19.45 20.31 3i1z n ALA 43 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3i1z s GLU 44 N -2.13 1.27 0.13 0.00 -1.05 -1.18 -4.49 118.70 111.25 3i1z s GLU 44 Ca 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 54.97 54.42 3i1z s GLU 44 Cb 0.00 -1.99 0.00 0.00 -0.44 0.00 0.00 34.13 31.70 3i1z s GLU 44 CO 0.00 -1.94 0.00 0.72 0.95 0.00 0.00 175.26 174.99 3i1z n HIS 45 N -3.42 0.00 0.00 4.83 8.25 -1.26 -4.78 115.22 118.84 3i1z n HIS 45 Ca 0.13 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.59 3i1z n HIS 45 Cb 0.60 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.71 3i1z n HIS 45 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3i1z n LYS 46 N 0.00 0.00 0.00 -0.41 5.02 -1.19 -4.52 118.16 117.06 3i1z n LYS 46 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3i1z n LYS 46 Cb 0.00 -0.17 0.01 0.00 -0.02 0.00 0.00 35.03 34.85 3i1z n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3i1z n LYS 47 N 0.00 0.66 -2.80 1.97 4.01 -1.26 -4.46 118.16 116.27 3i1z n LYS 47 Ca 0.00 0.00 -0.44 0.00 -0.51 0.00 0.00 58.31 57.36 3i1z n LYS 47 Cb 0.00 -1.01 0.00 0.00 -0.51 0.00 0.00 35.03 33.51 3i1z n LYS 47 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 3i1z n ASP 48 N -0.51 5.13 0.05 4.39 4.64 -1.26 -4.82 116.55 124.17 3i1z n ASP 48 Ca 0.00 -2.97 -0.20 0.00 -1.38 0.00 0.00 54.79 50.24 3i1z n ASP 48 Cb 0.00 -1.61 -0.11 0.00 -1.04 0.00 0.00 41.12 38.37 3i1z n ASP 48 CO 0.00 0.00 0.00 0.45 -0.82 0.00 0.00 177.20 176.83 3i1z h HIS 49 N 7.11 1.02 -0.34 -0.67 3.86 -2.00 -2.99 115.15 121.15 3i1z h HIS 49 Ca 0.36 -0.57 0.05 0.00 -1.16 0.00 0.00 60.37 59.05 3i1z h HIS 49 Cb 0.85 -0.11 -0.02 0.00 1.06 0.00 0.00 27.41 29.20 3i1z h HIS 49 CO 1.19 1.41 0.23 0.45 0.86 0.00 0.00 177.93 182.07 3i1z h HIS 50 N 0.36 0.23 -0.06 2.45 3.86 -1.98 -1.19 115.15 118.82 3i1z h HIS 50 Ca -0.14 0.01 -0.09 0.00 -1.16 0.00 0.00 60.37 58.99 3i1z h HIS 50 Cb 1.74 -0.08 0.00 0.00 1.06 0.00 0.00 27.41 30.14 3i1z h HIS 50 CO 0.10 0.13 -0.30 0.77 0.86 0.00 0.00 177.93 179.50 3i1z h SER 51 N 0.24 0.37 -0.01 2.45 0.02 -1.97 -3.15 113.55 111.50 3i1z h SER 51 Ca 0.15 -0.65 0.00 0.00 -0.84 0.00 0.00 61.79 60.45 3i1z h SER 51 Cb 0.29 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.72 3i1z h SER 51 CO -0.03 0.96 0.05 -0.09 -1.14 0.00 0.00 176.83 176.58 3i1z h ARG 52 N -0.19 0.00 0.34 3.45 2.43 -1.09 -1.60 114.38 117.72 3i1z h ARG 52 Ca -0.02 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.13 3i1z h ARG 52 Cb 0.95 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.50 3i1z h ARG 52 CO 0.06 0.00 -0.16 -0.09 -1.51 0.00 0.00 179.97 178.27 3i1z h ARG 53 N 0.00 -0.44 -0.63 0.20 2.43 -1.31 0.21 114.38 114.83 3i1z h ARG 53 Ca 0.00 0.03 0.13 0.00 -0.81 0.00 0.00 59.98 59.33 3i1z h ARG 53 Cb 0.09 0.10 -0.12 0.00 -0.42 0.00 0.00 29.97 29.62 3i1z h ARG 53 CO -0.00 -0.30 -0.18 0.78 -1.51 0.00 0.00 179.97 178.77 3i1z h GLY 54 N -0.49 0.41 -0.09 2.80 0.00 -1.48 0.20 103.07 104.41 3i1z h GLY 54 Ca -0.05 0.23 0.08 0.00 0.00 0.00 0.00 47.33 47.60 3i1z h GLY 54 CO 0.08 -0.24 -0.28 -2.00 0.00 0.00 0.00 176.54 174.09 3i1z h LEU 55 N -0.02 -0.94 -0.91 3.11 5.85 -1.24 1.15 115.31 122.31 3i1z h LEU 55 Ca 0.30 0.18 -0.05 0.00 0.84 0.00 0.00 57.88 59.14 3i1z h LEU 55 Cb 0.48 0.45 -0.03 0.00 0.37 0.00 0.00 40.66 41.93 3i1z h LEU 55 CO -0.66 -0.29 0.18 -0.07 -0.34 0.00 0.00 178.44 177.25 3i1z h LEU 56 N -0.22 0.91 -0.44 2.25 3.38 0.81 -0.72 115.31 121.28 3i1z h LEU 56 Ca 0.18 -0.17 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 3i1z h LEU 56 Cb 0.51 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 3i1z h LEU 56 CO -0.51 0.87 0.14 -0.09 0.09 0.00 0.00 178.44 178.94 3i1z h ARG 57 N 0.94 0.68 -0.22 1.13 2.43 0.58 0.28 114.38 120.20 3i1z h ARG 57 Ca 0.21 -0.14 0.06 0.00 -0.81 0.00 0.00 59.98 59.29 3i1z h ARG 57 Cb 0.30 -0.10 -0.07 0.00 -0.42 0.00 0.00 29.97 29.68 3i1z h ARG 57 CO -0.00 0.65 -0.25 0.52 -1.51 0.00 0.00 179.97 179.37 3i1z h MET 58 N 0.57 -0.26 -0.52 0.20 2.86 0.21 0.31 114.93 118.29 3i1z h MET 58 Ca 0.14 0.02 0.03 0.00 -2.06 0.00 0.00 59.70 57.83 3i1z h MET 58 Cb 0.25 0.06 -0.04 0.00 0.06 0.00 0.00 31.60 31.93 3i1z h MET 58 CO -0.01 -0.17 0.30 0.28 1.06 0.00 0.00 176.91 178.37 3i1z h VAL 59 N -0.27 1.02 -0.34 -2.22 2.07 -0.98 -0.66 116.25 114.87 3i1z h VAL 59 Ca 0.13 -0.20 0.07 0.00 0.82 0.00 0.00 66.70 67.52 3i1z h VAL 59 Cb 0.47 0.38 -0.08 0.00 -1.52 0.00 0.00 31.29 30.54 3i1z h VAL 59 CO -0.38 0.11 -0.35 0.28 0.02 0.00 0.00 177.57 177.25 3i1z h SER 60 N 0.59 -1.15 0.03 0.57 0.02 0.95 0.37 113.55 114.92 3i1z h SER 60 Ca 0.22 0.19 0.00 0.00 -0.84 0.00 0.00 61.79 61.36 3i1z h SER 60 Cb 0.06 0.52 -0.01 0.00 0.14 0.00 0.00 62.40 63.10 3i1z h SER 60 CO -0.11 -0.34 -0.16 -0.61 -1.14 0.00 0.00 176.83 174.46 3i1z h GLN 61 N -0.31 -0.22 -0.91 3.45 4.15 0.04 0.53 115.11 121.83 3i1z h GLN 61 Ca 0.15 0.02 0.25 0.00 0.77 0.00 0.00 58.65 59.83 3i1z h GLN 61 Cb 0.56 0.05 -0.16 0.00 0.21 0.00 0.00 27.48 28.13 3i1z h GLN 61 CO -0.51 -0.15 0.09 -0.09 -1.93 0.00 0.00 178.83 176.25 3i1z h ARG 62 N -0.23 0.08 0.29 1.69 2.43 -0.83 0.35 114.38 118.16 3i1z h ARG 62 Ca -0.00 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3i1z h ARG 62 Cb 0.23 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.75 3i1z h ARG 62 CO -0.09 0.05 -0.30 -0.09 -1.51 0.00 0.00 179.97 178.03 3i1z h ARG 63 N 0.08 -0.60 -0.78 0.20 1.12 0.29 0.41 114.38 115.10 3i1z h ARG 63 Ca 0.56 0.04 0.04 0.00 -1.11 0.00 0.00 59.98 59.51 3i1z h ARG 63 Cb 1.13 0.14 -0.05 0.00 -0.01 0.00 0.00 29.97 31.17 3i1z h ARG 63 CO -0.80 -0.40 0.48 0.87 -3.11 0.00 0.00 179.97 177.02 3i1z h LYS 64 N -0.62 0.89 0.00 0.20 1.57 0.16 -2.21 116.57 116.56 3i1z h LYS 64 Ca -0.01 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.64 3i1z h LYS 64 Cb 0.57 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 3i1z h LYS 64 CO -0.06 0.59 -0.34 -0.07 -0.57 0.00 0.00 179.45 178.99 3i1z h LEU 65 N 0.92 0.00 -0.50 2.94 -0.00 0.03 -1.40 115.31 117.29 3i1z h LEU 65 Ca 0.32 0.00 -0.17 0.00 -0.00 0.00 0.00 57.88 58.04 3i1z h LEU 65 Cb 0.08 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.73 3i1z h LEU 65 CO -0.14 0.34 -0.73 -0.07 -0.00 0.00 0.00 178.44 177.85 3i1z h LEU 66 N 0.00 0.21 -0.08 1.67 3.38 0.24 -2.71 115.31 118.01 3i1z h LEU 66 Ca -0.00 -0.14 -0.12 0.00 0.09 0.00 0.00 57.88 57.70 3i1z h LEU 66 Cb 0.97 -0.06 0.01 0.00 0.09 0.00 0.00 40.66 41.66 3i1z h LEU 66 CO 0.04 0.86 -0.42 0.44 0.09 0.00 0.00 178.44 179.45 3i1z h ASP 67 N 0.11 0.51 -0.22 -0.43 5.19 -0.97 -1.35 116.42 119.27 3i1z h ASP 67 Ca -0.02 -0.65 0.03 0.00 -0.62 0.00 0.00 57.03 55.77 3i1z h ASP 67 Cb 1.28 -0.15 -0.06 0.00 0.18 0.00 0.00 39.33 40.58 3i1z h ASP 67 CO 0.11 1.08 -0.49 0.22 -3.12 0.00 0.00 179.24 177.04 3i1z h TYR 68 N -0.02 -1.47 -0.76 4.55 3.20 -1.30 -0.23 116.97 120.94 3i1z h TYR 68 Ca -0.03 0.06 0.15 0.00 3.14 0.00 0.00 58.73 62.05 3i1z h TYR 68 Cb 1.08 0.67 -0.10 0.00 1.54 0.00 0.00 36.73 39.92 3i1z h TYR 68 CO 0.12 -0.47 0.28 1.25 -1.64 0.00 0.00 178.16 177.70 3i1z h LEU 69 N -0.45 0.22 -0.25 2.82 6.46 -1.49 -2.50 115.31 120.12 3i1z h LEU 69 Ca 0.04 0.12 0.06 0.00 -0.12 0.00 0.00 57.88 57.98 3i1z h LEU 69 Cb 0.57 0.12 -0.08 0.00 -0.73 0.00 0.00 40.66 40.54 3i1z h LEU 69 CO -0.45 0.06 -0.35 0.50 -0.62 0.00 0.00 178.44 177.59 3i1z h LYS 70 N 0.40 -0.35 -0.79 1.25 3.64 0.12 -1.73 116.57 119.10 3i1z h LYS 70 Ca 0.42 0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.80 3i1z h LYS 70 Cb 0.68 0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 32.54 3i1z h LYS 70 CO -0.44 -0.23 0.38 0.07 -2.27 0.00 0.00 179.45 176.96 3i1z h ARG 71 N -0.36 1.14 0.00 1.90 0.11 -0.85 -3.25 114.38 113.07 3i1z h ARG 71 Ca 0.12 -0.17 0.00 0.00 0.10 0.00 0.00 59.98 60.03 3i1z h ARG 71 Cb 0.56 -0.20 0.00 0.00 1.11 0.00 0.00 29.97 31.44 3i1z h ARG 71 CO -0.44 0.88 0.00 1.63 0.10 0.00 0.00 179.97 182.14 3i1z n LYS 72 N -4.36 0.00 -3.71 0.08 4.76 -0.72 -4.60 118.16 109.61 3i1z n LYS 72 Ca 0.07 0.43 -0.29 0.00 -2.87 0.00 0.00 58.31 55.66 3i1z n LYS 72 Cb 0.14 -1.37 -0.12 0.00 -1.84 0.00 0.00 35.03 31.84 3i1z n LYS 72 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3i1z s ASP 73 N -2.10 3.57 0.37 4.39 -1.08 -0.77 -4.99 116.67 116.06 3i1z s ASP 73 Ca 0.00 -2.96 0.19 0.00 -0.52 0.00 0.00 52.55 49.26 3i1z s ASP 73 Cb 0.00 -1.09 1.22 0.00 -1.46 0.00 0.00 42.92 41.59 3i1z s ASP 73 CO 0.00 -0.21 1.64 0.58 0.52 0.00 0.00 175.17 177.70 3i1z h VAL 74 N 5.00 0.21 0.26 1.11 2.07 -1.75 -0.94 116.25 122.21 3i1z h VAL 74 Ca 0.06 -0.07 0.01 0.00 0.82 0.00 0.00 66.70 67.52 3i1z h VAL 74 Cb 0.89 -0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.61 3i1z h VAL 74 CO 0.52 0.04 -0.36 0.00 0.02 0.00 0.00 177.57 177.79 3i1z h ALA 75 N 1.82 -0.71 0.00 1.67 0.00 -1.93 -0.51 119.26 119.60 3i1z h ALA 75 Ca 0.77 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.58 3i1z h ALA 75 Cb 1.98 0.55 -0.00 0.00 0.00 0.00 0.00 17.79 20.32 3i1z h ALA 75 CO -0.59 -0.95 -0.03 0.00 0.00 0.00 0.00 179.25 177.69 3i1z h ARG 76 N -0.68 0.00 0.32 0.00 3.08 -1.55 0.23 114.38 115.78 3i1z h ARG 76 Ca -0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 3i1z h ARG 76 Cb 0.65 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.70 3i1z h ARG 76 CO -0.12 0.03 -0.15 -0.92 -1.07 0.00 0.00 179.97 177.73 3i1z h TYR 77 N 0.00 -0.40 -0.38 3.04 3.20 -1.11 -1.88 116.97 119.45 3i1z h TYR 77 Ca -0.00 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 61.91 3i1z h TYR 77 Cb 0.10 0.13 -0.04 0.00 1.54 0.00 0.00 36.73 38.46 3i1z h TYR 77 CO 0.00 -0.08 0.11 1.79 -1.64 0.00 0.00 178.16 178.34 3i1z h THR 78 N -0.97 0.86 -0.22 1.81 1.35 -0.56 -1.64 112.91 113.54 3i1z h THR 78 Ca -0.04 -0.09 0.06 0.00 -0.55 0.00 0.00 66.41 65.79 3i1z h THR 78 Cb 0.50 0.58 -0.07 0.00 -1.73 0.00 0.00 68.15 67.43 3i1z h THR 78 CO 0.07 0.05 -0.27 -0.61 -0.25 0.00 0.00 175.52 174.51 3i1z h GLN 79 N 0.26 -0.28 0.73 4.72 4.15 -0.65 -0.96 115.11 123.08 3i1z h GLN 79 Ca 0.18 0.02 -0.04 0.00 0.77 0.00 0.00 58.65 59.58 3i1z h GLN 79 Cb 0.17 0.06 0.01 0.00 0.21 0.00 0.00 27.48 27.93 3i1z h GLN 79 CO -0.20 -0.19 -0.36 1.25 -1.93 0.00 0.00 178.83 177.41 3i1z h LEU 80 N -0.29 -0.85 -0.92 -2.39 5.85 -0.93 0.35 115.31 116.14 3i1z h LEU 80 Ca 0.13 0.03 0.21 0.00 0.84 0.00 0.00 57.88 59.08 3i1z h LEU 80 Cb 0.49 0.22 -0.12 0.00 0.37 0.00 0.00 40.66 41.62 3i1z h LEU 80 CO -0.38 -0.60 0.46 0.16 -0.34 0.00 0.00 178.44 177.74 3i1z h ILE 81 N -0.99 0.56 -0.05 4.05 3.07 -1.28 1.46 117.51 124.34 3i1z h ILE 81 Ca -0.10 -0.18 -0.15 0.00 1.55 0.00 0.00 64.86 65.98 3i1z h ILE 81 Cb 0.76 -0.00 -0.01 0.00 -0.27 0.00 0.00 36.82 37.30 3i1z h ILE 81 CO 0.16 0.09 -0.65 -0.33 -1.05 0.00 0.00 178.15 176.37 3i1z h GLU 82 N 0.52 0.22 0.10 0.16 3.07 -0.98 0.53 114.58 118.20 3i1z h GLU 82 Ca 0.56 -0.17 -0.00 0.00 -0.50 0.00 0.00 59.36 59.25 3i1z h GLU 82 Cb 0.99 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.93 3i1z h GLU 82 CO -0.47 0.80 -0.05 -0.09 -1.40 0.00 0.00 179.01 177.80 3i1z h ARG 83 N 0.16 -0.13 0.00 2.33 2.43 0.27 -3.32 114.38 116.12 3i1z h ARG 83 Ca -0.01 0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 3i1z h ARG 83 Cb 1.18 0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.76 3i1z h ARG 83 CO 0.10 0.05 -0.08 1.25 -1.51 0.00 0.00 179.97 179.78 3i1z h LEU 84 N -1.02 0.00 -2.92 3.80 5.85 0.18 -3.48 115.31 117.72 3i1z h LEU 84 Ca -0.01 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3i1z h LEU 84 Cb 0.24 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.27 3i1z h LEU 84 CO 0.02 0.08 -0.05 0.61 -0.34 0.00 0.00 178.44 178.77 3i1z n GLY 85 N -1.23 -0.70 0.00 3.75 0.00 0.18 -5.03 105.19 102.16 3i1z n GLY 85 Ca -0.03 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.01 3i1z n GLY 85 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3i1z n LEU 86 N -0.60 0.00 0.00 0.99 -0.00 -0.72 -5.00 117.00 111.68 3i1z n LEU 86 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.02 3i1z n LEU 86 Cb 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.56 3i1z n LEU 86 CO 0.06 0.00 0.00 -1.14 -0.00 0.00 0.00 177.39 176.31 3i1z n ARG 87 N 0.00 0.00 -0.44 1.47 3.00 -1.26 -4.83 116.66 114.61 3i1z n ARG 87 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3i1z n ARG 87 Cb 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 32.46 32.22 3i1z n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17