#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mul n ASN 2 N 0.00 1.71 -0.13 6.12 2.04 -1.26 -4.93 115.26 118.81 1mul n ASN 2 Ca 0.00 -2.12 -0.06 0.00 -0.44 0.00 0.00 54.58 51.96 1mul n ASN 2 Cb 0.00 -0.18 0.03 0.00 -2.53 0.00 0.00 39.78 37.09 1mul n ASN 2 CO 0.00 0.00 0.00 0.50 -0.44 0.00 0.00 177.26 177.32 1mul h LYS 3 N 0.00 0.40 -0.70 -3.83 3.64 -2.05 -1.22 116.57 112.80 1mul h LYS 3 Ca -0.20 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.14 1mul h LYS 3 Cb 0.84 -0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 32.54 1mul h LYS 3 CO 0.30 0.26 0.37 1.15 -2.27 0.00 0.00 179.45 179.27 1mul h THR 4 N 0.41 1.22 -0.60 1.00 2.02 -1.99 -0.09 112.91 114.89 1mul h THR 4 Ca 0.19 -0.58 -0.06 0.00 0.77 0.00 0.00 66.41 66.73 1mul h THR 4 Cb 0.11 0.32 -0.03 0.00 -1.74 0.00 0.00 68.15 66.81 1mul h THR 4 CO -0.14 0.25 0.15 1.56 0.37 0.00 0.00 175.52 177.71 1mul h GLN 5 N 0.97 0.93 -0.29 6.66 4.20 -1.87 -1.23 115.11 124.49 1mul h GLN 5 Ca 0.25 -0.20 -0.08 0.00 0.06 0.00 0.00 58.65 58.68 1mul h GLN 5 Cb 0.06 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.70 1mul h GLN 5 CO -0.04 0.83 -0.13 1.25 -0.67 0.00 0.00 178.83 180.07 1mul h LEU 6 N 0.89 0.61 -0.52 1.46 5.85 -0.82 -2.21 115.31 120.58 1mul h LEU 6 Ca 0.19 -0.41 0.10 0.00 0.84 0.00 0.00 57.88 58.60 1mul h LEU 6 Cb 0.32 -0.17 -0.08 0.00 0.37 0.00 0.00 40.66 41.10 1mul h LEU 6 CO -0.00 0.88 0.06 0.40 -0.34 0.00 0.00 178.44 179.44 1mul h ILE 7 N 0.34 0.66 -0.90 4.05 1.08 -0.70 0.10 117.51 122.14 1mul h ILE 7 Ca 0.06 -0.06 0.04 0.00 -0.39 0.00 0.00 64.86 64.51 1mul h ILE 7 Cb 0.65 0.45 -0.06 0.00 -3.07 0.00 0.00 36.82 34.80 1mul h ILE 7 CO 0.04 0.03 0.58 0.44 -0.69 0.00 0.00 178.15 178.56 1mul h ASP 8 N 0.19 0.96 0.03 1.72 3.32 -1.00 0.76 116.42 122.40 1mul h ASP 8 Ca 0.26 -0.00 -0.12 0.00 0.02 0.00 0.00 57.03 57.19 1mul h ASP 8 Cb 0.38 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.71 1mul h ASP 8 CO -0.38 0.65 -0.37 0.58 -1.72 0.00 0.00 179.24 178.00 1mul h VAL 9 N 1.11 1.30 -0.03 -1.35 2.07 -0.55 -2.30 116.25 116.50 1mul h VAL 9 Ca 0.37 -1.48 -0.01 0.00 0.82 0.00 0.00 66.70 66.39 1mul h VAL 9 Cb 0.04 1.54 -0.00 0.00 -1.52 0.00 0.00 31.29 31.35 1mul h VAL 9 CO -0.13 0.46 -0.04 0.40 0.02 0.00 0.00 177.57 178.28 1mul h ILE 10 N 0.38 1.40 -0.92 4.57 2.04 -0.05 -0.86 117.51 124.06 1mul h ILE 10 Ca 0.04 -1.24 0.08 0.00 1.00 0.00 0.00 64.86 64.74 1mul h ILE 10 Cb 0.82 2.17 -0.07 0.00 -0.74 0.00 0.00 36.82 39.00 1mul h ILE 10 CO 0.07 0.33 0.58 0.00 0.00 0.00 0.00 178.15 179.12 1mul h ALA 11 N 0.51 1.31 0.66 1.87 0.00 -0.88 0.19 119.26 122.91 1mul h ALA 11 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1mul h ALA 11 Cb 0.56 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 18.12 1mul h ALA 11 CO 0.01 0.28 -0.31 1.05 0.00 0.00 0.00 179.25 180.27 1mul h GLU 12 N 1.00 -0.85 0.00 0.00 9.09 -1.37 0.09 114.58 122.54 1mul h GLU 12 Ca 0.42 0.06 -0.04 0.00 0.05 0.00 0.00 59.36 59.85 1mul h GLU 12 Cb 0.27 0.19 -0.01 0.00 -1.65 0.00 0.00 28.75 27.56 1mul h GLU 12 CO -0.21 -0.55 -0.18 0.87 0.05 0.00 0.00 179.01 178.99 1mul h LYS 13 N -1.21 0.00 -0.35 1.06 1.57 -1.01 -2.92 116.57 113.70 1mul h LYS 13 Ca -0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1mul h LYS 13 Cb 0.69 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.00 1mul h LYS 13 CO 0.15 0.18 0.00 0.00 -0.57 0.00 0.00 179.45 179.20 1mul n ALA 14 N -2.32 2.35 -3.83 3.86 0.00 0.64 -4.98 120.51 116.22 1mul n ALA 14 Ca -0.02 -1.01 -0.23 0.00 0.00 0.00 0.00 53.44 52.18 1mul n ALA 14 Cb 0.29 -0.64 0.00 0.00 0.00 0.00 0.00 19.45 19.10 1mul n ALA 14 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1mul n GLU 15 N 1.04 -4.07 -4.30 0.00 1.02 -0.64 -4.99 120.64 108.70 1mul n GLU 15 Ca 0.15 0.51 -0.25 0.00 -0.02 0.00 0.00 57.16 57.55 1mul n GLU 15 Cb 0.49 -4.84 -0.08 0.00 -0.02 0.00 0.00 31.44 26.99 1mul n GLU 15 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1mul s LEU 16 N -6.83 3.02 0.45 -4.62 1.02 -0.08 -5.04 118.68 106.61 1mul s LEU 16 Ca 0.00 -1.07 -0.03 0.00 0.02 0.00 0.00 54.13 53.05 1mul s LEU 16 Cb -0.00 -1.33 -0.03 0.00 0.02 0.00 0.00 46.19 44.85 1mul s LEU 16 CO 0.85 -0.38 0.71 -0.94 0.02 0.00 0.00 176.35 176.62 1mul s SER 17 N -3.78 6.14 0.00 2.29 1.04 -1.26 -4.55 113.70 113.58 1mul s SER 17 Ca 0.37 0.68 0.02 0.00 0.48 0.00 0.00 55.95 57.49 1mul s SER 17 Cb 0.03 -2.03 0.10 0.00 0.10 0.00 0.00 66.02 64.22 1mul s SER 17 CO 0.20 -0.56 0.78 0.29 0.98 0.00 0.00 173.24 174.93 1mul n LYS 18 N -2.13 0.04 -0.01 4.02 5.02 -1.26 -0.76 118.16 123.08 1mul n LYS 18 Ca -0.00 0.18 -0.21 0.00 -2.02 0.00 0.00 58.31 56.26 1mul n LYS 18 Cb 0.56 -1.50 -0.14 0.00 -0.02 0.00 0.00 35.03 33.93 1mul n LYS 18 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1mul h THR 19 N 0.00 1.08 -0.12 -0.18 1.03 -1.99 -3.13 112.91 109.59 1mul h THR 19 Ca 0.00 -2.37 -0.18 0.00 -0.01 0.00 0.00 66.41 63.84 1mul h THR 19 Cb 0.01 2.71 -0.00 0.00 -1.07 0.00 0.00 68.15 69.80 1mul h THR 19 CO 0.00 0.66 -0.68 1.56 -0.01 0.00 0.00 175.52 177.04 1mul h GLN 20 N -0.42 0.49 -0.01 0.00 4.20 -1.30 -2.21 115.11 115.85 1mul h GLN 20 Ca -0.29 -0.38 -0.00 0.00 0.06 0.00 0.00 58.65 58.05 1mul h GLN 20 Cb 1.66 0.07 -0.00 0.00 0.30 0.00 0.00 27.48 29.51 1mul h GLN 20 CO 0.03 1.00 -0.01 0.00 -0.67 0.00 0.00 178.83 179.18 1mul h ALA 21 N 0.90 0.02 -0.39 3.87 0.00 -1.36 -0.22 119.26 122.07 1mul h ALA 21 Ca -0.02 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.73 1mul h ALA 21 Cb 1.26 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.99 1mul h ALA 21 CO 0.12 -0.27 0.09 -0.22 0.00 0.00 0.00 179.25 178.97 1mul h LYS 22 N -0.39 0.21 -0.56 0.00 3.64 -1.60 0.82 116.57 118.69 1mul h LYS 22 Ca 0.00 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1mul h LYS 22 Cb 0.43 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.18 1mul h LYS 22 CO 0.00 0.14 0.32 0.00 -2.27 0.00 0.00 179.45 177.65 1mul h ALA 23 N 1.29 0.71 0.32 5.00 0.00 -1.37 -1.92 119.26 123.30 1mul h ALA 23 Ca 0.19 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1mul h ALA 23 Cb 0.21 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1mul h ALA 23 CO -0.24 0.21 -0.15 0.00 0.00 0.00 0.00 179.25 179.07 1mul h ALA 24 N 1.15 -0.43 0.21 0.00 0.00 -0.37 -1.48 119.26 118.34 1mul h ALA 24 Ca 0.20 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.99 1mul h ALA 24 Cb 0.01 0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1mul h ALA 24 CO -0.04 -0.70 -0.25 1.25 0.00 0.00 0.00 179.25 179.51 1mul h LEU 25 N -0.52 -0.70 -1.41 0.00 5.85 -0.82 -0.13 115.31 117.59 1mul h LEU 25 Ca -0.04 0.07 0.11 0.00 0.84 0.00 0.00 57.88 58.85 1mul h LEU 25 Cb 0.39 0.25 -0.05 0.00 0.37 0.00 0.00 40.66 41.62 1mul h LEU 25 CO 0.07 -0.36 0.51 -0.33 -0.34 0.00 0.00 178.44 177.99 1mul h GLU 26 N -0.51 0.63 0.00 1.25 5.08 -1.37 -0.22 114.58 119.44 1mul h GLU 26 Ca 0.01 -0.04 -0.12 0.00 -1.00 0.00 0.00 59.36 58.21 1mul h GLU 26 Cb 0.50 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1mul h GLU 26 CO -0.09 0.42 -0.59 0.66 -1.00 0.00 0.00 179.01 178.41 1mul h SER 27 N 0.65 0.00 0.05 1.42 4.64 -0.76 -1.77 113.55 117.78 1mul h SER 27 Ca 0.36 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.68 1mul h SER 27 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.62 1mul h SER 27 CO -0.13 0.59 -0.02 0.74 -0.87 0.00 0.00 176.83 177.13 1mul h THR 28 N 0.00 1.29 -0.57 2.95 2.02 0.66 -1.91 112.91 117.36 1mul h THR 28 Ca -0.01 -1.22 -0.06 0.00 0.77 0.00 0.00 66.41 65.90 1mul h THR 28 Cb 1.23 2.08 -0.03 0.00 -1.74 0.00 0.00 68.15 69.69 1mul h THR 28 CO 0.08 0.30 0.13 -0.07 0.37 0.00 0.00 175.52 176.32 1mul h LEU 29 N -0.62 0.82 -0.43 2.58 3.38 -1.25 -2.05 115.31 117.74 1mul h LEU 29 Ca -0.01 -0.16 -0.09 0.00 0.09 0.00 0.00 57.88 57.72 1mul h LEU 29 Cb 0.54 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 1mul h LEU 29 CO 0.01 0.81 -0.07 0.00 0.09 0.00 0.00 178.44 179.28 1mul h ALA 30 N 1.29 0.59 -0.62 1.53 0.00 -1.36 -1.90 119.26 118.80 1mul h ALA 30 Ca 0.18 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 1mul h ALA 30 Cb 0.32 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1mul h ALA 30 CO 0.00 0.45 0.19 0.00 0.00 0.00 0.00 179.25 179.89 1mul h ALA 31 N 0.87 0.81 -0.54 0.00 0.00 -1.11 -0.88 119.26 118.41 1mul h ALA 31 Ca 0.11 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.70 1mul h ALA 31 Cb 0.60 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 1mul h ALA 31 CO 0.04 0.49 -0.10 0.82 0.00 0.00 0.00 179.25 180.50 1mul h ILE 32 N 0.89 1.27 -0.06 0.00 2.04 -1.33 0.26 117.51 120.57 1mul h ILE 32 Ca 0.20 -1.25 -0.00 0.00 1.00 0.00 0.00 64.86 64.80 1mul h ILE 32 Cb 0.30 0.95 -0.00 0.00 -0.74 0.00 0.00 36.82 37.33 1mul h ILE 32 CO -0.00 0.44 0.03 0.74 0.00 0.00 0.00 178.15 179.36 1mul h THR 33 N 0.91 1.11 -0.54 -0.27 2.02 -1.09 -2.18 112.91 112.87 1mul h THR 33 Ca 0.14 -0.31 -0.01 0.00 0.77 0.00 0.00 66.41 67.00 1mul h THR 33 Cb 0.66 1.21 -0.03 0.00 -1.74 0.00 0.00 68.15 68.26 1mul h THR 33 CO 0.05 0.09 0.29 -0.08 0.37 0.00 0.00 175.52 176.24 1mul h GLU 34 N -0.03 0.75 -0.23 6.66 4.57 -1.06 -1.31 114.58 123.93 1mul h GLU 34 Ca 0.02 -0.09 0.02 0.00 -1.18 0.00 0.00 59.36 58.13 1mul h GLU 34 Cb 0.12 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 28.54 1mul h GLU 34 CO -0.00 0.58 0.09 1.03 -1.18 0.00 0.00 179.01 179.53 1mul h SER 35 N 0.72 0.13 -0.52 1.04 0.87 -0.84 0.95 113.55 115.90 1mul h SER 35 Ca 0.19 0.02 -0.07 0.00 -1.23 0.00 0.00 61.79 60.70 1mul h SER 35 Cb 0.05 -0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 61.98 1mul h SER 35 CO -0.03 0.10 0.08 -0.07 -0.53 0.00 0.00 176.83 176.38 1mul h LEU 36 N 0.21 0.87 -0.44 2.23 3.38 -1.29 0.76 115.31 121.02 1mul h LEU 36 Ca 0.10 -0.19 0.01 0.00 0.09 0.00 0.00 57.88 57.89 1mul h LEU 36 Cb 0.05 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.54 1mul h LEU 36 CO -0.08 0.88 0.27 0.50 0.09 0.00 0.00 178.44 180.10 1mul h LYS 37 N 0.86 0.54 0.00 1.13 3.64 -0.60 -1.86 116.57 120.27 1mul h LYS 37 Ca 0.18 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1mul h LYS 37 Cb 0.40 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.09 1mul h LYS 37 CO 0.01 0.35 0.00 0.39 -2.27 0.00 0.00 179.45 177.93 1mul n GLU 38 N -4.82 0.63 -0.28 1.90 1.02 0.27 -4.88 120.64 114.48 1mul n GLU 38 Ca 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 1mul n GLU 38 Cb 0.05 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 29.97 1mul n GLU 38 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1mul n GLY 39 N 0.65 0.83 3.50 0.62 0.00 -0.70 -5.07 105.19 105.02 1mul n GLY 39 Ca 0.16 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.82 1mul n GLY 39 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1mul s ASP 40 N -2.12 5.36 0.55 1.61 1.01 0.20 -4.99 116.67 118.30 1mul s ASP 40 Ca 0.00 -0.13 -0.19 0.00 0.71 0.00 0.00 52.55 52.94 1mul s ASP 40 Cb 0.00 -1.96 -0.06 0.00 1.01 0.00 0.00 42.92 41.91 1mul s ASP 40 CO 0.00 -0.01 1.08 0.00 0.21 0.00 0.00 175.17 176.45 1mul s ALA 41 N 1.47 2.74 -0.40 5.23 0.00 -1.26 -3.21 121.76 126.33 1mul s ALA 41 Ca 0.06 0.63 -0.05 0.00 0.00 0.00 0.00 51.96 52.60 1mul s ALA 41 Cb -0.15 -3.29 0.09 0.00 0.00 0.00 0.00 23.12 19.77 1mul s ALA 41 CO 0.05 -0.67 0.20 0.08 0.00 0.00 0.00 175.76 175.42 1mul s VAL 42 N -2.04 3.61 -0.45 0.00 1.01 0.31 -4.96 120.40 117.88 1mul s VAL 42 Ca 0.68 -1.73 -0.19 0.00 0.00 0.00 0.00 61.98 60.74 1mul s VAL 42 Cb -0.19 -3.32 0.03 0.00 0.00 0.00 0.00 36.38 32.90 1mul s VAL 42 CO 0.28 -0.55 0.57 -1.58 0.00 0.00 0.00 175.10 173.82 1mul s GLN 43 N 1.26 3.19 -0.54 2.72 0.74 -1.26 -0.84 119.66 124.92 1mul s GLN 43 Ca 0.04 -0.60 -0.08 0.00 0.05 0.00 0.00 55.36 54.77 1mul s GLN 43 Cb -0.23 -3.99 0.14 0.00 1.10 0.00 0.00 33.01 30.04 1mul s GLN 43 CO -0.02 -1.00 0.41 -0.51 -0.55 0.00 0.00 175.29 173.63 1mul s LEU 44 N 2.56 5.73 0.24 3.68 1.43 -0.04 -5.01 118.68 127.27 1mul s LEU 44 Ca 0.18 -2.19 -0.31 0.00 -1.03 0.00 0.00 54.13 50.77 1mul s LEU 44 Cb -0.16 -2.00 -0.14 0.00 0.03 0.00 0.00 46.19 43.92 1mul s LEU 44 CO 0.16 -0.61 1.27 0.52 0.23 0.00 0.00 176.35 177.92 1mul n VAL 45 N 4.51 1.21 -0.28 -1.59 0.31 -1.26 -0.79 118.33 120.44 1mul n VAL 45 Ca -0.02 -0.30 0.00 0.00 -0.01 0.00 0.00 64.34 64.01 1mul n VAL 45 Cb 0.41 -1.25 0.00 0.00 -0.91 0.00 0.00 33.84 32.09 1mul n VAL 45 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1mul n GLY 46 N 1.83 1.81 1.37 2.92 0.00 -1.26 -4.79 105.19 107.06 1mul n GLY 46 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1mul n GLY 46 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1mul n PHE 47 N -2.00 -0.14 -1.84 1.61 7.35 0.03 -4.55 117.46 117.92 1mul n PHE 47 Ca 0.00 0.02 0.00 0.00 -0.76 0.00 0.00 57.45 56.71 1mul n PHE 47 Cb 0.00 0.19 0.00 0.00 0.35 0.00 0.00 39.48 40.02 1mul n PHE 47 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1mul n GLY 48 N 2.76 -1.68 3.21 7.13 0.00 -0.44 -0.68 105.19 115.49 1mul n GLY 48 Ca 0.00 -1.10 -0.28 0.00 0.00 0.00 0.00 46.02 44.64 1mul n GLY 48 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mul s THR 49 N -2.52 1.69 -0.20 2.61 2.01 -0.18 -0.86 115.64 118.19 1mul s THR 49 Ca 0.00 -0.89 -0.08 0.00 0.31 0.00 0.00 61.69 61.04 1mul s THR 49 Cb 0.00 -1.42 -0.04 0.00 0.01 0.00 0.00 72.50 71.05 1mul s THR 49 CO 0.00 0.48 0.07 -0.36 -0.69 0.00 0.00 174.62 174.12 1mul s PHE 50 N -0.27 3.22 0.21 4.92 0.08 -0.02 -1.00 117.98 125.12 1mul s PHE 50 Ca 0.02 0.00 -0.11 0.00 0.12 0.00 0.00 56.93 56.96 1mul s PHE 50 Cb -0.10 -2.12 -0.00 0.00 -0.57 0.00 0.00 43.02 40.22 1mul s PHE 50 CO 0.01 0.06 0.39 -1.59 -0.10 0.00 0.00 175.22 173.98 1mul s LYS 51 N 0.64 1.35 -0.24 0.44 -2.85 0.30 -0.53 119.74 118.85 1mul s LYS 51 Ca 0.04 -1.20 -0.07 0.00 -1.00 0.00 0.00 55.97 53.74 1mul s LYS 51 Cb -0.13 0.43 -0.03 0.00 -2.06 0.00 0.00 37.83 36.04 1mul s LYS 51 CO 0.01 -0.53 0.05 0.08 0.10 0.00 0.00 175.35 175.06 1mul s VAL 52 N -3.99 4.17 -0.02 1.79 1.01 -1.26 0.93 120.40 123.02 1mul s VAL 52 Ca 0.20 -0.22 -0.01 0.00 0.00 0.00 0.00 61.98 61.95 1mul s VAL 52 Cb 0.01 -2.93 -0.04 0.00 0.00 0.00 0.00 36.38 33.42 1mul s VAL 52 CO 0.04 0.37 0.07 0.20 0.00 0.00 0.00 175.10 175.78 1mul s ASN 53 N 1.46 5.64 -0.50 3.32 0.02 -0.48 -4.92 114.94 119.47 1mul s ASN 53 Ca 0.05 0.16 -0.13 0.00 -1.02 0.00 0.00 52.86 51.92 1mul s ASN 53 Cb -0.15 -1.62 0.12 0.00 0.02 0.00 0.00 41.25 39.62 1mul s ASN 53 CO 0.02 0.29 0.42 -2.28 0.02 0.00 0.00 177.10 175.58 1mul s HIS 54 N -1.14 3.33 -0.88 2.20 5.65 -1.26 0.03 115.29 123.22 1mul s HIS 54 Ca 0.21 -1.52 -0.23 0.00 0.25 0.00 0.00 55.06 53.77 1mul s HIS 54 Cb -0.12 -3.62 0.06 0.00 -1.18 0.00 0.00 32.58 27.73 1mul s HIS 54 CO 0.12 -0.99 1.27 1.03 -0.65 0.00 0.00 174.74 175.51 1mul s ARG 55 N 1.50 3.42 -1.04 2.88 1.81 0.19 -4.85 118.95 122.85 1mul s ARG 55 Ca 0.04 -1.00 -0.08 0.00 -1.72 0.00 0.00 55.73 52.97 1mul s ARG 55 Cb -0.28 -4.82 -0.11 0.00 -0.45 0.00 0.00 34.95 29.29 1mul s ARG 55 CO 0.02 -2.05 3.08 0.00 -0.68 0.00 0.00 175.30 175.67 1mul n ALA 56 N 8.35 7.07 -0.99 2.13 0.00 -1.26 -0.95 120.51 134.86 1mul n ALA 56 Ca 0.18 -3.07 0.00 0.00 0.00 0.00 0.00 53.44 50.56 1mul n ALA 56 Cb 0.49 -2.92 0.00 0.00 0.00 0.00 0.00 19.45 17.02 1mul n ALA 56 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1mul n GLU 57 N 2.88 0.00 0.00 0.00 0.28 -1.26 -4.80 120.64 117.74 1mul n GLU 57 Ca 0.65 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.65 1mul n GLU 57 Cb 0.45 -0.61 0.00 0.00 1.43 0.00 0.00 31.44 32.71 1mul n GLU 57 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1mul n ALA 72 N -0.51 0.00 -0.51 -1.84 0.00 -1.26 -5.07 120.51 111.33 1mul n ALA 72 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1mul n ALA 72 Cb 0.00 0.00 0.20 0.00 0.00 0.00 0.00 19.45 19.65 1mul n ALA 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1mul n ALA 73 N -3.00 -3.14 0.00 0.00 0.00 -1.25 -5.02 120.51 108.10 1mul n ALA 73 Ca 0.00 -1.34 0.00 0.00 0.00 0.00 0.00 53.44 52.10 1mul n ALA 73 Cb 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.07 1mul n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1mul n ALA 74 N -4.79 0.00 -2.54 0.00 0.00 -0.12 -4.95 120.51 108.10 1mul n ALA 74 Ca 0.05 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.09 1mul n ALA 74 Cb 0.52 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.87 1mul n ALA 74 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1mul s ASN 75 N 0.00 6.07 -0.12 0.00 0.01 -1.26 0.53 114.94 120.17 1mul s ASN 75 Ca 0.00 -0.33 -0.01 0.00 -0.71 0.00 0.00 52.86 51.81 1mul s ASN 75 Cb 0.00 -2.14 -0.02 0.00 0.41 0.00 0.00 41.25 39.49 1mul s ASN 75 CO 0.00 -0.22 -0.08 0.68 -1.51 0.00 0.00 177.10 175.97 1mul s VAL 76 N 1.77 3.50 0.47 1.60 -7.23 0.11 -4.93 120.40 115.69 1mul s VAL 76 Ca 0.07 -0.51 -0.24 0.00 -1.81 0.00 0.00 61.98 59.49 1mul s VAL 76 Cb -0.17 -2.48 -0.07 0.00 0.56 0.00 0.00 36.38 34.22 1mul s VAL 76 CO 0.11 0.53 1.33 -2.84 -0.31 0.00 0.00 175.10 173.92 1mul s PRO 77 N 0.05 3.58 0.01 4.82 0.02 -1.26 -1.38 135.00 140.83 1mul s PRO 77 Ca -0.02 2.19 0.01 0.00 0.02 0.00 0.00 61.00 63.19 1mul s PRO 77 Cb -0.14 -2.50 -0.01 0.00 0.02 0.00 0.00 34.50 31.87 1mul s PRO 77 CO 0.03 -0.82 -0.03 0.00 -0.33 0.00 0.00 177.00 175.86 1mul s ALA 78 N -1.31 0.19 -0.15 -1.55 0.00 0.26 -4.84 121.76 114.37 1mul s ALA 78 Ca 0.64 -0.22 0.02 0.00 0.00 0.00 0.00 51.96 52.40 1mul s ALA 78 Cb -0.39 -0.00 0.01 0.00 0.00 0.00 0.00 23.12 22.74 1mul s ALA 78 CO 0.48 0.00 -0.21 0.12 0.00 0.00 0.00 175.76 176.16 1mul s PHE 79 N -0.38 2.61 -0.34 0.00 5.36 -1.26 -0.54 117.98 123.42 1mul s PHE 79 Ca -0.03 -1.37 -0.04 0.00 -0.96 0.00 0.00 56.93 54.52 1mul s PHE 79 Cb -0.03 -1.80 0.06 0.00 -0.34 0.00 0.00 43.02 40.91 1mul s PHE 79 CO -0.00 -0.65 0.10 0.14 -1.46 0.00 0.00 175.22 173.35 1mul s VAL 80 N 0.96 3.46 0.48 3.12 -7.23 -0.17 -4.96 120.40 116.05 1mul s VAL 80 Ca -0.04 -1.41 -0.24 0.00 -1.81 0.00 0.00 61.98 58.48 1mul s VAL 80 Cb -0.15 -3.05 -0.07 0.00 0.56 0.00 0.00 36.38 33.67 1mul s VAL 80 CO -0.05 -0.27 1.39 -0.55 -0.31 0.00 0.00 175.10 175.31 1mul s SER 81 N 1.49 5.73 0.83 4.85 0.15 -1.26 -1.01 113.70 124.48 1mul s SER 81 Ca -0.01 2.84 -0.09 0.00 0.70 0.00 0.00 55.95 59.39 1mul s SER 81 Cb -0.20 -2.65 0.15 0.00 -1.71 0.00 0.00 66.02 61.61 1mul s SER 81 CO 0.00 -1.27 1.15 -0.83 1.20 0.00 0.00 173.24 173.50 1mul s GLY 82 N -0.68 1.75 0.09 9.45 0.00 0.15 -4.87 107.32 113.21 1mul s GLY 82 Ca 0.64 -1.31 -0.21 0.00 0.00 0.00 0.00 44.72 43.85 1mul s GLY 82 CO 0.53 -0.68 1.67 1.70 0.00 0.00 0.00 173.10 176.32 1mul h LYS 83 N -1.07 0.22 -0.57 2.90 3.64 -1.92 -2.38 116.57 117.39 1mul h LYS 83 Ca -0.42 -0.03 0.10 0.00 -1.27 0.00 0.00 60.65 59.03 1mul h LYS 83 Cb 1.26 -0.04 -0.08 0.00 -0.41 0.00 0.00 32.23 32.96 1mul h LYS 83 CO 0.44 0.25 0.14 0.00 -2.27 0.00 0.00 179.45 178.01 1mul h ALA 84 N 0.96 0.68 -0.24 5.00 0.00 -1.90 -0.29 119.26 123.47 1mul h ALA 84 Ca 0.05 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 1mul h ALA 84 Cb 0.10 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1mul h ALA 84 CO -0.01 -0.29 -0.05 1.25 0.00 0.00 0.00 179.25 180.15 1mul h LEU 85 N 0.28 0.47 -0.90 0.00 5.85 -1.78 -2.39 115.31 116.83 1mul h LEU 85 Ca 0.29 -0.36 0.02 0.00 0.84 0.00 0.00 57.88 58.67 1mul h LEU 85 Cb 0.41 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.27 1mul h LEU 85 CO -0.36 0.72 0.59 0.11 -0.34 0.00 0.00 178.44 179.16 1mul h LYS 86 N 0.21 1.16 -0.63 1.25 1.57 -0.90 -2.70 116.57 116.53 1mul h LYS 86 Ca 0.06 -0.07 -0.08 0.00 -1.87 0.00 0.00 60.65 58.69 1mul h LYS 86 Cb 0.51 -0.26 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1mul h LYS 86 CO 0.02 0.77 0.07 -0.44 -0.57 0.00 0.00 179.45 179.30 1mul h ASP 87 N 1.19 1.02 -0.01 0.86 3.32 -1.01 -2.81 116.42 118.99 1mul h ASP 87 Ca 0.34 -0.27 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1mul h ASP 87 Cb -0.09 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.18 1mul h ASP 87 CO -0.09 1.04 0.03 0.00 -1.72 0.00 0.00 179.24 178.50 1mul h ALA 88 N 1.02 1.20 -0.01 3.45 0.00 -1.09 -2.79 119.26 121.03 1mul h ALA 88 Ca 0.19 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1mul h ALA 88 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1mul h ALA 88 CO 0.02 -0.03 -0.11 1.33 0.00 0.00 0.00 179.25 180.46 1mul n VAL 89 N -3.31 0.00 0.00 0.00 0.24 -1.07 -5.12 118.33 109.07 1mul n VAL 89 Ca -0.03 -0.45 0.00 0.00 -2.04 0.00 0.00 64.34 61.83 1mul n VAL 89 Cb 0.10 1.20 0.00 0.00 -1.47 0.00 0.00 33.84 33.67 1mul n VAL 89 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98