#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1m s LEU 2 N 0.00 -0.09 -0.21 -3.43 2.96 -1.26 -4.97 118.68 111.68 3i1m s LEU 2 Ca 0.00 0.07 -0.30 0.00 -0.22 0.00 0.00 54.13 53.68 3i1m s LEU 2 Cb 0.00 1.08 -0.14 0.00 0.50 0.00 0.00 46.19 47.63 3i1m s LEU 2 CO 0.00 -0.02 0.96 -0.24 -1.32 0.00 0.00 176.35 175.73 3i1m n SER 3 N 5.24 0.50 -0.32 3.68 2.88 -1.26 -4.48 113.62 119.86 3i1m n SER 3 Ca -0.09 0.81 0.12 0.00 -1.33 0.00 0.00 58.87 58.38 3i1m n SER 3 Cb 0.55 -0.61 0.29 0.00 -0.75 0.00 0.00 64.21 63.69 3i1m n SER 3 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 3i1m h THR 4 N 2.89 0.64 -0.10 2.46 1.35 -1.99 0.36 112.91 118.52 3i1m h THR 4 Ca -0.32 -0.21 -0.07 0.00 -0.55 0.00 0.00 66.41 65.26 3i1m h THR 4 Cb 0.96 -0.02 -0.01 0.00 -1.73 0.00 0.00 68.15 67.34 3i1m h THR 4 CO 0.58 0.11 -0.26 1.05 -0.25 0.00 0.00 175.52 176.76 3i1m h GLU 5 N 0.61 0.18 0.05 4.72 4.11 -1.99 0.85 114.58 123.11 3i1m h GLU 5 Ca 0.54 -0.06 -0.22 0.00 0.07 0.00 0.00 59.36 59.70 3i1m h GLU 5 Cb 0.90 -0.02 0.02 0.00 0.50 0.00 0.00 28.75 30.15 3i1m h GLU 5 CO -0.42 0.43 -0.89 0.00 0.07 0.00 0.00 179.01 178.20 3i1m h ALA 6 N 1.57 0.03 -0.32 1.06 0.00 -0.77 -2.76 119.26 118.07 3i1m h ALA 6 Ca 0.03 -0.67 -0.09 0.00 0.00 0.00 0.00 54.91 54.18 3i1m h ALA 6 Cb 0.55 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 3i1m h ALA 6 CO 0.04 0.51 -0.19 1.79 0.00 0.00 0.00 179.25 181.40 3i1m h THR 7 N 0.05 1.26 0.07 0.00 1.35 -0.40 -2.73 112.91 112.51 3i1m h THR 7 Ca -0.13 -1.20 0.01 0.00 -0.55 0.00 0.00 66.41 64.54 3i1m h THR 7 Cb 1.60 1.21 -0.02 0.00 -1.73 0.00 0.00 68.15 69.21 3i1m h THR 7 CO 0.17 0.39 -0.12 0.00 -0.25 0.00 0.00 175.52 175.71 3i1m h ALA 8 N 1.26 -0.20 -0.91 6.62 0.00 -0.87 -2.19 119.26 122.98 3i1m h ALA 8 Ca 0.09 -0.02 0.24 0.00 0.00 0.00 0.00 54.91 55.22 3i1m h ALA 8 Cb 0.62 0.20 -0.14 0.00 0.00 0.00 0.00 17.79 18.47 3i1m h ALA 8 CO 0.04 -0.64 0.36 0.87 0.00 0.00 0.00 179.25 179.88 3i1m h LYS 9 N -0.25 0.29 -0.17 0.00 1.57 -1.19 -1.64 116.57 115.20 3i1m h LYS 9 Ca 0.02 -0.02 -0.09 0.00 -1.87 0.00 0.00 60.65 58.69 3i1m h LYS 9 Cb 0.26 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.51 3i1m h LYS 9 CO -0.07 0.20 -0.26 0.82 -0.57 0.00 0.00 179.45 179.56 3i1m h ILE 10 N 0.30 1.35 -0.76 1.86 2.04 -1.25 -2.82 117.51 118.24 3i1m h ILE 10 Ca 0.59 -1.48 0.14 0.00 1.00 0.00 0.00 64.86 65.10 3i1m h ILE 10 Cb 1.19 1.91 -0.09 0.00 -0.74 0.00 0.00 36.82 39.09 3i1m h ILE 10 CO -0.60 0.45 0.32 0.58 0.00 0.00 0.00 178.15 178.90 3i1m h VAL 11 N 0.10 0.69 -0.16 1.67 2.07 -0.72 0.29 116.25 120.19 3i1m h VAL 11 Ca 0.01 -0.16 -0.10 0.00 0.82 0.00 0.00 66.70 67.27 3i1m h VAL 11 Cb 0.83 0.17 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 3i1m h VAL 11 CO 0.06 0.09 0.13 -1.20 0.02 0.00 0.00 177.57 176.66 3i1m n SER 12 N -4.97 4.80 0.00 0.57 7.64 -0.85 -1.05 113.62 119.76 3i1m n SER 12 Ca 0.14 -2.49 0.00 0.00 1.01 0.00 0.00 58.87 57.53 3i1m n SER 12 Cb 0.40 -0.91 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 3i1m n SER 12 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3i1m n GLU 13 N 0.81 0.15 -0.00 1.43 1.02 0.94 -4.89 120.64 120.12 3i1m n GLU 13 Ca 0.10 0.00 0.02 0.00 -0.02 0.00 0.00 57.16 57.25 3i1m n GLU 13 Cb 0.58 -0.52 -0.02 0.00 -0.02 0.00 0.00 31.44 31.46 3i1m n GLU 13 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 3i1m n PHE 14 N -0.63 0.00 -3.24 -0.32 3.01 -0.81 -5.04 117.46 110.43 3i1m n PHE 14 Ca 0.00 0.00 -0.31 0.00 1.01 0.00 0.00 57.45 58.15 3i1m n PHE 14 Cb 0.02 -0.03 -0.05 0.00 -0.01 0.00 0.00 39.48 39.41 3i1m n PHE 14 CO 0.00 0.00 0.00 0.20 1.01 0.00 0.00 176.76 177.97 3i1m s GLY 15 N -1.74 2.20 0.00 1.37 0.00 -0.22 -4.47 107.32 104.46 3i1m s GLY 15 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 44.72 44.53 3i1m s GLY 15 CO 0.14 -0.03 0.79 0.54 0.00 0.00 0.00 173.10 174.54 3i1m n ARG 16 N -0.47 0.66 0.00 2.90 3.00 -1.26 -4.70 116.66 116.79 3i1m n ARG 16 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.85 3i1m n ARG 16 Cb 0.53 -1.17 0.00 0.00 0.00 0.00 0.00 32.46 31.82 3i1m n ARG 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.63 177.23 3i1m n ASP 17 N 0.87 0.00 -4.69 0.55 5.75 -1.26 -4.94 116.55 112.83 3i1m n ASP 17 Ca 0.00 0.00 -0.31 0.00 -0.01 0.00 0.00 54.79 54.47 3i1m n ASP 17 Cb 0.33 0.00 0.16 0.00 -1.03 0.00 0.00 41.12 40.58 3i1m n ASP 17 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3i1m s ALA 18 N -1.93 1.58 0.00 2.12 0.00 -1.26 -2.20 121.76 120.06 3i1m s ALA 18 Ca 0.00 0.57 0.00 0.00 0.00 0.00 0.00 51.96 52.53 3i1m s ALA 18 Cb 0.00 -3.43 0.00 0.00 0.00 0.00 0.00 23.12 19.69 3i1m s ALA 18 CO 0.00 -2.63 0.00 0.09 0.00 0.00 0.00 175.76 173.22 3i1m n ASN 19 N -4.11 0.00 -3.65 0.00 5.03 -1.26 -4.86 115.26 106.41 3i1m n ASN 19 Ca 0.12 0.00 -0.43 0.00 0.87 0.00 0.00 54.58 55.14 3i1m n ASN 19 Cb 0.52 0.00 -0.04 0.00 -1.02 0.00 0.00 39.78 39.24 3i1m n ASN 19 CO 0.00 0.00 0.00 -0.67 -1.83 0.00 0.00 177.26 174.76 3i1m n ASP 20 N 1.14 2.80 0.03 6.41 2.03 -0.94 -4.60 116.55 123.43 3i1m n ASP 20 Ca 0.00 -2.71 0.12 0.00 0.52 0.00 0.00 54.79 52.72 3i1m n ASP 20 Cb 0.00 -1.23 0.22 0.00 -0.72 0.00 0.00 41.12 39.38 3i1m n ASP 20 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 3i1m n THR 21 N 5.81 0.17 -0.69 5.18 5.66 -1.26 -3.90 114.28 125.25 3i1m n THR 21 Ca 0.50 -0.14 0.07 0.00 -3.05 0.00 0.00 64.05 61.43 3i1m n THR 21 Cb 0.40 0.04 0.16 0.00 -1.55 0.00 0.00 70.33 69.38 3i1m n THR 21 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3i1m n GLY 22 N 1.42 3.90 3.68 1.09 0.00 -1.26 -4.69 105.19 109.33 3i1m n GLY 22 Ca 0.04 -0.77 -0.42 0.00 0.00 0.00 0.00 46.02 44.87 3i1m n GLY 22 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3i1m s SER 23 N -1.90 6.77 0.00 1.61 0.15 -1.25 -4.86 113.70 114.21 3i1m s SER 23 Ca 0.28 2.20 0.00 0.00 0.70 0.00 0.00 55.95 59.13 3i1m s SER 23 Cb 0.22 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.97 3i1m s SER 23 CO 0.07 -0.79 0.30 0.41 1.20 0.00 0.00 173.24 174.43 3i1m n THR 24 N 4.81 0.00 -0.29 6.45 -1.04 -1.26 -0.00 114.28 122.95 3i1m n THR 24 Ca 0.14 0.47 0.16 0.00 -2.04 0.00 0.00 64.05 62.79 3i1m n THR 24 Cb 0.43 -0.64 0.32 0.00 -1.82 0.00 0.00 70.33 68.61 3i1m n THR 24 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 3i1m n GLU 25 N -1.94 -0.06 0.23 -2.82 4.71 -1.26 -0.22 120.64 119.27 3i1m n GLU 25 Ca 0.00 1.24 -0.14 0.00 -0.01 0.00 0.00 57.16 58.25 3i1m n GLU 25 Cb 0.00 -2.04 -0.08 0.00 -1.01 0.00 0.00 31.44 28.31 3i1m n GLU 25 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 3i1m h VAL 26 N 0.00 0.53 -0.80 2.62 2.07 -0.65 -2.70 116.25 117.33 3i1m h VAL 26 Ca 0.57 -0.39 0.19 0.00 0.82 0.00 0.00 66.70 67.89 3i1m h VAL 26 Cb 1.28 0.70 -0.14 0.00 -1.52 0.00 0.00 31.29 31.62 3i1m h VAL 26 CO -0.76 0.07 0.03 1.56 0.02 0.00 0.00 177.57 178.48 3i1m h GLN 27 N -0.82 0.10 0.63 1.57 4.20 -0.29 0.15 115.11 120.65 3i1m h GLN 27 Ca -0.06 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.62 3i1m h GLN 27 Cb 0.55 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.30 3i1m h GLN 27 CO 0.10 0.07 -0.41 0.28 -0.67 0.00 0.00 178.83 178.19 3i1m h VAL 28 N 0.10 0.16 -0.58 -0.54 2.07 -1.41 -0.24 116.25 115.81 3i1m h VAL 28 Ca 0.45 0.00 0.12 0.00 0.82 0.00 0.00 66.70 68.08 3i1m h VAL 28 Cb 0.81 0.16 -0.11 0.00 -1.52 0.00 0.00 31.29 30.63 3i1m h VAL 28 CO -0.70 0.00 -0.20 0.00 0.02 0.00 0.00 177.57 176.70 3i1m h ALA 29 N -0.75 0.28 -0.41 1.67 0.00 -0.72 0.26 119.26 119.59 3i1m h ALA 29 Ca -0.08 0.21 0.08 0.00 0.00 0.00 0.00 54.91 55.12 3i1m h ALA 29 Cb 0.82 0.53 -0.07 0.00 0.00 0.00 0.00 17.79 19.07 3i1m h ALA 29 CO 0.06 -0.49 -0.02 -0.07 0.00 0.00 0.00 179.25 178.73 3i1m h LEU 30 N -0.05 -0.21 0.74 0.00 3.38 -0.30 1.10 115.31 119.98 3i1m h LEU 30 Ca 0.27 0.10 -0.04 0.00 0.09 0.00 0.00 57.88 58.31 3i1m h LEU 30 Cb 0.47 0.19 0.01 0.00 0.09 0.00 0.00 40.66 41.42 3i1m h LEU 30 CO -0.63 -0.07 -0.36 -0.07 0.09 0.00 0.00 178.44 177.41 3i1m h LEU 31 N 0.09 -0.85 -0.91 1.67 3.38 -0.09 -1.90 115.31 116.70 3i1m h LEU 31 Ca 0.20 0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.30 3i1m h LEU 31 Cb 0.29 0.22 -0.13 0.00 0.09 0.00 0.00 40.66 41.13 3i1m h LEU 31 CO -0.35 -0.55 -0.41 0.41 0.09 0.00 0.00 178.44 177.63 3i1m n THR 32 N -5.49 -0.52 -0.23 0.22 -1.04 0.83 0.36 114.28 108.41 3i1m n THR 32 Ca -0.14 2.15 -0.08 0.00 -2.04 0.00 0.00 64.05 63.94 3i1m n THR 32 Cb 0.41 -2.78 -0.03 0.00 -1.82 0.00 0.00 70.33 66.11 3i1m n THR 32 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3i1m h ALA 33 N 1.01 -0.27 0.43 2.41 0.00 0.15 0.26 119.26 123.24 3i1m h ALA 33 Ca 0.26 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.28 3i1m h ALA 33 Cb 0.49 0.97 0.00 0.00 0.00 0.00 0.00 17.79 19.25 3i1m h ALA 33 CO -0.89 -0.80 -0.21 1.96 0.00 0.00 0.00 179.25 179.31 3i1m h GLN 34 N -0.19 -0.56 -0.98 0.00 1.08 -0.02 -2.47 115.11 111.97 3i1m h GLN 34 Ca 0.20 0.04 0.17 0.00 -1.45 0.00 0.00 58.65 57.61 3i1m h GLN 34 Cb 0.56 0.13 -0.17 0.00 -0.05 0.00 0.00 27.48 27.94 3i1m h GLN 34 CO -0.72 -0.26 -0.32 -0.89 -0.95 0.00 0.00 178.83 175.69 3i1m n ILE 35 N -5.23 -0.47 -0.01 2.54 5.41 0.16 0.12 119.36 121.87 3i1m n ILE 35 Ca -0.10 2.28 -0.03 0.00 1.00 0.00 0.00 62.75 65.89 3i1m n ILE 35 Cb 0.29 -3.07 0.22 0.00 -0.71 0.00 0.00 39.64 36.37 3i1m n ILE 35 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 3i1m h ASN 36 N 0.00 0.55 -0.17 4.38 -0.26 -0.95 -2.67 115.58 116.46 3i1m h ASN 36 Ca 0.40 -0.15 -0.03 0.00 -0.56 0.00 0.00 56.30 55.96 3i1m h ASN 36 Cb 0.64 -0.15 -0.01 0.00 -1.06 0.00 0.00 38.32 37.75 3i1m h ASN 36 CO -0.99 0.71 0.01 -0.74 -1.06 0.00 0.00 177.43 175.36 3i1m h HIS 37 N 0.51 0.33 -0.90 1.19 2.76 0.17 -2.91 115.15 116.30 3i1m h HIS 37 Ca 0.09 -0.05 0.24 0.00 -2.20 0.00 0.00 60.37 58.44 3i1m h HIS 37 Cb 0.54 -0.09 -0.05 0.00 1.55 0.00 0.00 27.41 29.36 3i1m h HIS 37 CO 0.02 0.50 0.62 -0.07 -1.30 0.00 0.00 177.93 177.70 3i1m h LEU 38 N 0.06 0.18 -0.94 0.26 -0.00 0.00 -2.33 115.31 112.54 3i1m h LEU 38 Ca 0.05 0.02 0.29 0.00 -0.00 0.00 0.00 57.88 58.24 3i1m h LEU 38 Cb 0.36 -0.01 -0.16 0.00 -0.00 0.00 0.00 40.66 40.86 3i1m h LEU 38 CO 0.01 0.06 0.29 -0.61 -0.00 0.00 0.00 178.44 178.19 3i1m h GLN 39 N 0.17 0.15 0.00 1.13 5.75 -1.28 0.77 115.11 121.79 3i1m h GLN 39 Ca 0.45 -0.01 -0.11 0.00 -0.15 0.00 0.00 58.65 58.83 3i1m h GLN 39 Cb 1.49 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 29.99 3i1m h GLN 39 CO -0.09 0.10 -0.54 0.78 -2.65 0.00 0.00 178.83 176.43 3i1m h GLY 40 N 0.15 0.00 0.79 2.39 0.00 -1.61 -1.42 103.07 103.38 3i1m h GLY 40 Ca 0.64 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.90 3i1m h GLY 40 CO -0.72 0.00 -0.16 0.84 0.00 0.00 0.00 176.54 176.49 3i1m h HIS 41 N 0.00 0.51 -0.01 5.60 -0.00 0.39 -2.89 115.15 118.75 3i1m h HIS 41 Ca -0.01 -0.15 0.00 0.00 -0.00 0.00 0.00 60.37 60.22 3i1m h HIS 41 Cb 1.07 -0.11 0.00 0.00 -0.00 0.00 0.00 27.41 28.37 3i1m h HIS 41 CO 0.00 0.79 0.00 1.19 -0.00 0.00 0.00 177.93 179.91 3i1m n PHE 42 N -4.50 0.00 0.00 5.26 3.01 -0.64 -3.77 117.46 116.82 3i1m n PHE 42 Ca -0.06 -0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.40 3i1m n PHE 42 Cb 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.85 3i1m n PHE 42 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i1m n ALA 43 N -0.65 -0.40 -1.87 4.37 0.00 -0.54 -3.84 120.51 117.59 3i1m n ALA 43 Ca 0.22 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.47 3i1m n ALA 43 Cb 0.18 0.00 0.17 0.00 0.00 0.00 0.00 19.45 19.80 3i1m n ALA 43 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3i1m n GLU 44 N -1.86 -1.04 0.00 0.00 0.28 -1.24 -4.44 120.64 112.33 3i1m n GLU 44 Ca 0.00 -1.85 0.00 0.00 -0.16 0.00 0.00 57.16 55.15 3i1m n GLU 44 Cb 0.00 -1.15 0.00 0.00 1.43 0.00 0.00 31.44 31.72 3i1m n GLU 44 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 177.13 177.69 3i1m n HIS 45 N -3.53 0.00 0.00 -1.84 8.25 -1.26 -4.77 115.22 112.07 3i1m n HIS 45 Ca 0.15 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.61 3i1m n HIS 45 Cb 0.51 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.62 3i1m n HIS 45 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3i1m n LYS 46 N 0.00 0.00 0.00 -0.41 5.02 -1.25 -4.41 118.16 117.11 3i1m n LYS 46 Ca 0.00 0.00 0.07 0.00 -2.02 0.00 0.00 58.31 56.36 3i1m n LYS 46 Cb 0.00 -0.20 0.39 0.00 -0.02 0.00 0.00 35.03 35.19 3i1m n LYS 46 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3i1m n LYS 47 N 0.00 0.84 -2.45 1.97 4.01 -1.26 -4.37 118.16 116.90 3i1m n LYS 47 Ca 0.00 0.00 -0.43 0.00 -0.51 0.00 0.00 58.31 57.37 3i1m n LYS 47 Cb 0.00 -1.24 0.00 0.00 -0.51 0.00 0.00 35.03 33.28 3i1m n LYS 47 CO 0.00 0.00 0.00 -3.47 -1.11 0.00 0.00 177.40 172.82 3i1m n ASP 48 N -0.74 4.77 -0.03 4.39 4.64 -1.26 -4.77 116.55 123.54 3i1m n ASP 48 Ca 0.10 -2.92 -0.13 0.00 -1.38 0.00 0.00 54.79 50.46 3i1m n ASP 48 Cb 0.04 -1.70 -0.09 0.00 -1.04 0.00 0.00 41.12 38.34 3i1m n ASP 48 CO 0.00 0.00 0.00 0.45 -0.82 0.00 0.00 177.20 176.83 3i1m h HIS 49 N 7.13 0.18 -0.58 -0.67 3.86 -1.99 -3.00 115.15 120.07 3i1m h HIS 49 Ca 0.46 -0.05 0.11 0.00 -1.16 0.00 0.00 60.37 59.72 3i1m h HIS 49 Cb 0.81 -0.04 -0.11 0.00 1.06 0.00 0.00 27.41 29.13 3i1m h HIS 49 CO 1.39 0.60 -0.28 0.45 0.86 0.00 0.00 177.93 180.95 3i1m h HIS 50 N -0.29 -0.72 -0.47 2.45 3.86 -1.97 0.17 115.15 118.18 3i1m h HIS 50 Ca 0.01 0.07 -0.01 0.00 -1.16 0.00 0.00 60.37 59.28 3i1m h HIS 50 Cb 0.57 0.41 -0.02 0.00 1.06 0.00 0.00 27.41 29.42 3i1m h HIS 50 CO 0.09 -0.35 0.25 0.77 0.86 0.00 0.00 177.93 179.55 3i1m h SER 51 N -0.12 0.57 -0.76 2.45 0.02 -1.97 -1.50 113.55 112.24 3i1m h SER 51 Ca 0.25 -0.04 -0.04 0.00 -0.84 0.00 0.00 61.79 61.13 3i1m h SER 51 Cb 0.53 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 62.89 3i1m h SER 51 CO -0.66 0.47 0.33 -0.09 -1.14 0.00 0.00 176.83 175.74 3i1m h ARG 52 N 0.65 1.11 -0.98 3.45 2.43 -0.84 -0.41 114.38 119.79 3i1m h ARG 52 Ca 0.17 -0.19 0.22 0.00 -0.81 0.00 0.00 59.98 59.37 3i1m h ARG 52 Cb 0.03 -0.19 -0.09 0.00 -0.42 0.00 0.00 29.97 29.30 3i1m h ARG 52 CO -0.03 0.89 0.62 -0.09 -1.51 0.00 0.00 179.97 179.86 3i1m h ARG 53 N 1.08 0.53 0.11 0.20 2.43 -0.55 0.65 114.38 118.84 3i1m h ARG 53 Ca 0.26 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.39 3i1m h ARG 53 Cb 0.17 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 29.60 3i1m h ARG 53 CO -0.03 0.35 -0.06 0.78 -1.51 0.00 0.00 179.97 179.51 3i1m h GLY 54 N 0.54 -0.16 -0.21 2.80 0.00 -1.11 -2.72 103.07 102.21 3i1m h GLY 54 Ca 0.55 0.06 0.08 0.00 0.00 0.00 0.00 47.33 48.02 3i1m h GLY 54 CO -0.29 -0.06 -0.33 -2.00 0.00 0.00 0.00 176.54 173.86 3i1m h LEU 55 N -0.59 -1.10 -1.28 3.11 5.85 0.58 0.73 115.31 122.62 3i1m h LEU 55 Ca -0.02 0.20 0.16 0.00 0.84 0.00 0.00 57.88 59.06 3i1m h LEU 55 Cb 0.47 0.52 -0.08 0.00 0.37 0.00 0.00 40.66 41.94 3i1m h LEU 55 CO 0.03 -0.32 0.59 -0.07 -0.34 0.00 0.00 178.44 178.33 3i1m h LEU 56 N -0.24 0.64 -1.01 2.25 3.38 0.21 0.39 115.31 120.94 3i1m h LEU 56 Ca 0.18 0.05 -0.05 0.00 0.09 0.00 0.00 57.88 58.15 3i1m h LEU 56 Cb 0.54 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 3i1m h LEU 56 CO -0.56 0.30 0.19 -0.09 0.09 0.00 0.00 178.44 178.37 3i1m h ARG 57 N 0.66 0.90 -0.78 1.13 2.43 -0.55 0.38 114.38 118.56 3i1m h ARG 57 Ca 0.47 -0.17 0.07 0.00 -0.81 0.00 0.00 59.98 59.54 3i1m h ARG 57 Cb 0.82 -0.14 -0.05 0.00 -0.42 0.00 0.00 29.97 30.18 3i1m h ARG 57 CO -0.23 0.78 0.51 0.52 -1.51 0.00 0.00 179.97 180.04 3i1m h MET 58 N 0.88 0.80 0.03 0.20 2.86 0.51 0.98 114.93 121.19 3i1m h MET 58 Ca 0.20 -0.05 -0.00 0.00 -2.06 0.00 0.00 59.70 57.79 3i1m h MET 58 Cb 0.25 -0.18 0.00 0.00 0.06 0.00 0.00 31.60 31.73 3i1m h MET 58 CO -0.01 0.53 -0.01 0.28 1.06 0.00 0.00 176.91 178.76 3i1m h VAL 59 N 0.82 1.38 -1.01 -2.22 2.07 -0.63 -1.06 116.25 115.59 3i1m h VAL 59 Ca 0.34 -1.74 0.31 0.00 0.82 0.00 0.00 66.70 66.43 3i1m h VAL 59 Cb 0.26 2.47 -0.14 0.00 -1.52 0.00 0.00 31.29 32.36 3i1m h VAL 59 CO -0.12 0.42 0.59 0.28 0.02 0.00 0.00 177.57 178.76 3i1m h SER 60 N -0.86 0.54 0.03 0.57 0.02 0.05 -0.66 113.55 113.23 3i1m h SER 60 Ca -0.00 0.17 -0.00 0.00 -0.84 0.00 0.00 61.79 61.12 3i1m h SER 60 Cb 0.71 0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.36 3i1m h SER 60 CO 0.01 -0.08 -0.01 -0.61 -1.14 0.00 0.00 176.83 174.99 3i1m h GLN 61 N 0.37 -0.04 -0.42 3.45 4.15 -0.82 -2.98 115.11 118.83 3i1m h GLN 61 Ca 0.71 0.00 0.06 0.00 0.77 0.00 0.00 58.65 60.20 3i1m h GLN 61 Cb 1.61 0.01 -0.09 0.00 0.21 0.00 0.00 27.48 29.22 3i1m h GLN 61 CO -0.56 0.36 -0.51 -0.09 -1.93 0.00 0.00 178.83 176.09 3i1m h ARG 62 N -0.99 -0.35 -1.00 1.69 2.43 -0.76 0.11 114.38 115.50 3i1m h ARG 62 Ca -0.00 0.02 0.23 0.00 -0.81 0.00 0.00 59.98 59.42 3i1m h ARG 62 Cb 0.41 0.08 -0.10 0.00 -0.42 0.00 0.00 29.97 29.94 3i1m h ARG 62 CO 0.01 -0.24 0.63 -0.09 -1.51 0.00 0.00 179.97 178.77 3i1m h ARG 63 N -0.37 0.53 0.42 0.20 1.12 -1.25 0.85 114.38 115.88 3i1m h ARG 63 Ca 0.10 -0.03 -0.02 0.00 -1.11 0.00 0.00 59.98 58.92 3i1m h ARG 63 Cb 0.59 -0.12 0.00 0.00 -0.01 0.00 0.00 29.97 30.44 3i1m h ARG 63 CO -0.60 0.35 -0.20 0.87 -3.11 0.00 0.00 179.97 177.28 3i1m h LYS 64 N 0.55 -0.54 -0.82 0.20 1.57 -0.93 -1.89 116.57 114.70 3i1m h LYS 64 Ca 0.58 0.04 0.18 0.00 -1.87 0.00 0.00 60.65 59.58 3i1m h LYS 64 Cb 1.22 0.12 -0.11 0.00 0.08 0.00 0.00 32.23 33.54 3i1m h LYS 64 CO -0.34 -0.24 0.34 -0.07 -0.57 0.00 0.00 179.45 178.57 3i1m h LEU 65 N -0.96 0.29 -0.87 2.94 -0.00 0.15 0.51 115.31 117.37 3i1m h LEU 65 Ca -0.06 0.13 -0.01 0.00 -0.00 0.00 0.00 57.88 57.95 3i1m h LEU 65 Cb 0.56 0.11 -0.04 0.00 -0.00 0.00 0.00 40.66 41.29 3i1m h LEU 65 CO 0.09 0.06 0.52 -0.07 -0.00 0.00 0.00 178.44 179.04 3i1m h LEU 66 N 0.43 1.04 -0.64 1.67 3.38 0.58 -2.35 115.31 119.43 3i1m h LEU 66 Ca 0.48 -0.07 -0.13 0.00 0.09 0.00 0.00 57.88 58.25 3i1m h LEU 66 Cb 0.82 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 3i1m h LEU 66 CO -0.47 0.80 -0.37 0.44 0.09 0.00 0.00 178.44 178.94 3i1m h ASP 67 N 1.19 0.69 0.05 -0.43 5.19 -0.12 -2.31 116.42 120.68 3i1m h ASP 67 Ca 0.31 -0.30 -0.00 0.00 -0.62 0.00 0.00 57.03 56.42 3i1m h ASP 67 Cb -0.05 -0.19 -0.00 0.00 0.18 0.00 0.00 39.33 39.27 3i1m h ASP 67 CO -0.06 0.99 -0.07 0.22 -3.12 0.00 0.00 179.24 177.20 3i1m h TYR 68 N 0.54 -0.19 -0.94 4.55 3.20 -0.74 -2.49 116.97 120.89 3i1m h TYR 68 Ca 0.05 0.00 0.22 0.00 3.14 0.00 0.00 58.73 62.15 3i1m h TYR 68 Cb 0.89 0.08 -0.17 0.00 1.54 0.00 0.00 36.73 39.06 3i1m h TYR 68 CO 0.04 -0.09 -0.09 1.25 -1.64 0.00 0.00 178.16 177.64 3i1m h LEU 69 N -0.12 -0.63 -0.66 2.82 6.46 -1.45 0.45 115.31 122.18 3i1m h LEU 69 Ca -0.01 0.27 0.13 0.00 -0.12 0.00 0.00 57.88 58.16 3i1m h LEU 69 Cb 0.11 0.51 -0.10 0.00 -0.73 0.00 0.00 40.66 40.45 3i1m h LEU 69 CO -0.02 -0.31 0.13 0.50 -0.62 0.00 0.00 178.44 178.12 3i1m h LYS 70 N 0.02 0.24 0.00 1.25 3.64 -1.19 0.30 116.57 120.82 3i1m h LYS 70 Ca 0.51 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.80 3i1m h LYS 70 Cb 0.93 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.68 3i1m h LYS 70 CO -0.91 0.16 -0.34 0.07 -2.27 0.00 0.00 179.45 176.16 3i1m h ARG 71 N 0.25 0.00 0.01 1.90 0.11 0.30 -3.21 114.38 113.74 3i1m h ARG 71 Ca 0.36 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.44 3i1m h ARG 71 Cb 0.58 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.66 3i1m h ARG 71 CO -0.47 0.34 -0.00 0.87 0.10 0.00 0.00 179.97 180.81 3i1m h LYS 72 N 0.00 -0.01 -3.01 0.08 1.79 0.37 -3.45 116.57 112.34 3i1m h LYS 72 Ca -0.00 0.00 -0.57 0.00 -2.18 0.00 0.00 60.65 57.89 3i1m h LYS 72 Cb 0.91 0.00 -0.40 0.00 -1.58 0.00 0.00 32.23 31.16 3i1m h LYS 72 CO 0.04 -0.01 -0.78 0.34 -1.08 0.00 0.00 179.45 177.97 3i1m s ASP 73 N -4.07 3.57 0.14 0.86 -1.08 0.74 -5.03 116.67 111.80 3i1m s ASP 73 Ca -0.00 -1.86 -0.32 0.00 -0.52 0.00 0.00 52.55 49.85 3i1m s ASP 73 Cb 0.00 -0.64 -0.09 0.00 -1.46 0.00 0.00 42.92 40.73 3i1m s ASP 73 CO 0.00 -0.37 1.55 0.58 0.52 0.00 0.00 175.17 177.45 3i1m h VAL 74 N 5.88 0.01 -0.92 1.11 2.07 -1.72 -0.95 116.25 121.73 3i1m h VAL 74 Ca -0.08 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.57 3i1m h VAL 74 Cb 0.99 0.01 -0.14 0.00 -1.52 0.00 0.00 31.29 30.62 3i1m h VAL 74 CO 0.41 0.00 -0.39 0.00 0.02 0.00 0.00 177.57 177.62 3i1m n ALA 75 N -3.14 -0.18 -0.23 1.67 0.00 -1.26 0.11 120.51 117.48 3i1m n ALA 75 Ca -0.02 0.89 -0.02 0.00 0.00 0.00 0.00 53.44 54.30 3i1m n ALA 75 Cb 0.32 -0.37 0.10 0.00 0.00 0.00 0.00 19.45 19.50 3i1m n ALA 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i1m h ARG 76 N 0.00 0.67 0.72 0.00 3.08 -1.58 -0.80 114.38 116.47 3i1m h ARG 76 Ca 0.29 -0.04 -0.04 0.00 0.07 0.00 0.00 59.98 60.27 3i1m h ARG 76 Cb 0.52 -0.15 0.01 0.00 0.08 0.00 0.00 29.97 30.43 3i1m h ARG 76 CO -0.90 0.45 -0.34 -0.92 -1.07 0.00 0.00 179.97 177.18 3i1m h TYR 77 N 0.69 -0.89 -0.05 3.04 3.20 0.16 -0.63 116.97 122.49 3i1m h TYR 77 Ca 0.30 -0.02 0.03 0.00 3.14 0.00 0.00 58.73 62.18 3i1m h TYR 77 Cb 0.17 0.29 -0.04 0.00 1.54 0.00 0.00 36.73 38.70 3i1m h TYR 77 CO -0.08 -0.55 -0.16 1.79 -1.64 0.00 0.00 178.16 177.52 3i1m h THR 78 N -0.99 0.59 -0.85 1.81 1.35 -0.71 -1.15 112.91 112.96 3i1m h THR 78 Ca -0.10 0.00 0.20 0.00 -0.55 0.00 0.00 66.41 65.96 3i1m h THR 78 Cb 0.74 0.59 -0.06 0.00 -1.73 0.00 0.00 68.15 67.70 3i1m h THR 78 CO 0.16 0.00 0.57 -0.61 -0.25 0.00 0.00 175.52 175.39 3i1m h GLN 79 N -0.25 0.31 0.17 4.72 4.15 -1.03 -1.51 115.11 121.67 3i1m h GLN 79 Ca 0.07 -0.02 -0.01 0.00 0.77 0.00 0.00 58.65 59.46 3i1m h GLN 79 Cb 0.34 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 27.96 3i1m h GLN 79 CO -0.19 0.20 -0.08 1.25 -1.93 0.00 0.00 178.83 178.08 3i1m h LEU 80 N 0.32 -0.19 0.12 -2.39 5.85 0.11 -3.20 115.31 115.93 3i1m h LEU 80 Ca 0.43 -0.31 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 3i1m h LEU 80 Cb 1.19 0.05 0.00 0.00 0.37 0.00 0.00 40.66 42.27 3i1m h LEU 80 CO -0.13 0.24 -0.06 0.16 -0.34 0.00 0.00 178.44 178.32 3i1m h ILE 81 N -0.67 1.03 0.00 4.05 3.07 -0.81 0.85 117.51 125.04 3i1m h ILE 81 Ca -0.02 -0.63 0.00 0.00 1.55 0.00 0.00 64.86 65.76 3i1m h ILE 81 Cb 0.49 1.42 0.00 0.00 -0.27 0.00 0.00 36.82 38.46 3i1m h ILE 81 CO 0.04 0.15 0.31 -0.62 -1.05 0.00 0.00 178.15 176.98 3i1m n GLU 82 N -5.03 0.07 -0.08 0.16 4.71 -0.62 0.19 120.64 120.05 3i1m n GLU 82 Ca -0.09 0.53 -0.10 0.00 -0.01 0.00 0.00 57.16 57.49 3i1m n GLU 82 Cb 0.20 -2.05 -0.07 0.00 -1.01 0.00 0.00 31.44 28.50 3i1m n GLU 82 CO 0.00 0.00 0.00 -2.13 0.09 0.00 0.00 177.13 175.09 3i1m n ARG 83 N -1.93 0.60 0.00 3.49 0.63 -0.71 -4.35 116.66 114.38 3i1m n ARG 83 Ca -0.01 0.08 0.13 0.00 -0.92 0.00 0.00 57.85 57.13 3i1m n ARG 83 Cb 0.33 -1.31 0.48 0.00 0.45 0.00 0.00 32.46 32.41 3i1m n ARG 83 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 3i1m n LEU 84 N -2.89 0.20 -2.95 6.15 7.94 0.29 -4.98 117.00 120.76 3i1m n LEU 84 Ca -0.26 0.33 -0.04 0.00 -1.11 0.00 0.00 56.01 54.93 3i1m n LEU 84 Cb 0.81 -0.41 0.01 0.00 0.53 0.00 0.00 43.42 44.35 3i1m n LEU 84 CO 0.17 0.04 0.20 0.61 -1.11 0.00 0.00 177.39 177.29 3i1m n GLY 85 N 1.49 -1.28 0.00 -3.96 0.00 0.51 -5.02 105.19 96.93 3i1m n GLY 85 Ca 0.06 0.87 0.00 0.00 0.00 0.00 0.00 46.02 46.95 3i1m n GLY 85 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 3i1m n LEU 86 N -1.03 0.00 0.00 0.99 -0.00 -1.20 -4.98 117.00 110.78 3i1m n LEU 86 Ca 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.07 3i1m n LEU 86 Cb 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.90 3i1m n LEU 86 CO 0.50 0.00 0.00 -1.14 -0.00 0.00 0.00 177.39 176.75 3i1m n ARG 87 N 0.00 0.00 0.00 1.47 3.00 -1.26 -4.73 116.66 115.14 3i1m n ARG 87 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 3i1m n ARG 87 Cb 0.00 -2.54 0.00 0.00 0.00 0.00 0.00 32.46 29.92 3i1m n ARG 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17