#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ia3 n LEU 3 N 0.00 0.34 0.00 0.00 -0.00 -1.26 -4.91 117.00 111.17 3ia3 n LEU 3 Ca 0.00 0.60 0.00 0.00 -0.00 0.00 0.00 56.01 56.61 3ia3 n LEU 3 Cb 0.00 -0.57 0.00 0.00 -0.00 0.00 0.00 43.42 42.85 3ia3 n LEU 3 CO 0.00 -0.49 0.00 -0.11 -0.00 0.00 0.00 177.39 176.79 3ia3 n LEU 4 N -1.89 0.00 0.00 1.47 0.00 -1.26 -5.01 117.00 110.31 3ia3 n LEU 4 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.03 3ia3 n LEU 4 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.58 3ia3 n LEU 4 CO 0.14 0.00 -0.48 1.17 0.00 0.00 0.00 177.39 178.22 3ia3 n LYS 5 N 0.00 0.00 -0.33 1.96 3.00 -1.26 -4.55 118.16 116.98 3ia3 n LYS 5 Ca 0.00 0.00 0.09 0.00 -0.00 0.00 0.00 58.31 58.40 3ia3 n LYS 5 Cb 0.00 -0.51 0.26 0.00 0.00 0.00 0.00 35.03 34.78 3ia3 n LYS 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3ia3 h ALA 6 N 0.00 1.49 -0.32 3.14 0.00 -2.00 0.75 119.26 122.32 3ia3 h ALA 6 Ca 0.00 0.07 -0.11 0.00 0.00 0.00 0.00 54.91 54.87 3ia3 h ALA 6 Cb 0.95 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 18.59 3ia3 h ALA 6 CO 0.00 0.01 0.14 0.09 0.00 0.00 0.00 179.25 179.49 3ia3 n ASN 7 N -4.76 3.11 -0.01 0.00 3.02 -1.26 -2.87 115.26 112.48 3ia3 n ASN 7 Ca 0.20 -2.51 -0.02 0.00 -0.03 0.00 0.00 54.58 52.22 3ia3 n ASN 7 Cb 0.46 -0.61 -0.02 0.00 -0.61 0.00 0.00 39.78 39.01 3ia3 n ASN 7 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 3ia3 n LYS 8 N 0.04 1.82 0.15 3.52 3.00 0.26 -3.93 118.16 123.02 3ia3 n LYS 8 Ca 0.18 0.01 0.12 0.00 -0.00 0.00 0.00 58.31 58.61 3ia3 n LYS 8 Cb 0.81 -1.07 0.08 0.00 0.00 0.00 0.00 35.03 34.85 3ia3 n LYS 8 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 3ia3 h ASP 9 N 0.00 0.00 0.06 3.14 3.32 -1.54 -3.00 116.42 118.41 3ia3 h ASP 9 Ca -0.07 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 56.97 3ia3 h ASP 9 Cb 1.14 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.69 3ia3 h ASP 9 CO -0.00 0.00 -0.03 0.25 -1.72 0.00 0.00 179.24 177.74 3ia3 h LEU 10 N 0.00 -0.07 -1.99 1.55 5.85 -1.76 -1.23 115.31 117.66 3ia3 h LEU 10 Ca 0.00 0.00 0.32 0.00 0.84 0.00 0.00 57.88 59.04 3ia3 h LEU 10 Cb 0.99 0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.99 3ia3 h LEU 10 CO 0.00 0.18 0.81 0.40 -0.34 0.00 0.00 178.44 179.49 3ia3 h ILE 11 N -0.55 0.43 0.22 4.05 2.04 -1.69 0.16 117.51 122.16 3ia3 h ILE 11 Ca -0.01 0.00 -0.32 0.00 1.00 0.00 0.00 64.86 65.53 3ia3 h ILE 11 Cb 0.06 0.44 0.03 0.00 -0.74 0.00 0.00 36.82 36.61 3ia3 h ILE 11 CO 0.01 0.00 -1.45 -1.28 0.00 0.00 0.00 178.15 175.43 3ia3 h SER 12 N 0.00 0.73 -0.74 1.72 0.87 -1.58 -2.81 113.55 111.74 3ia3 h SER 12 Ca 0.53 -0.80 -0.04 0.00 -1.23 0.00 0.00 61.79 60.24 3ia3 h SER 12 Cb 2.14 -0.24 -0.03 0.00 -0.44 0.00 0.00 62.40 63.83 3ia3 h SER 12 CO -0.01 1.63 0.29 0.00 -0.53 0.00 0.00 176.83 178.21 3ia3 h ALA 13 N 0.26 0.96 0.72 6.23 0.00 0.53 -2.88 119.26 125.08 3ia3 h ALA 13 Ca -0.24 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.45 3ia3 h ALA 13 Cb 2.12 -0.29 0.01 0.00 0.00 0.00 0.00 17.79 19.63 3ia3 h ALA 13 CO 0.25 0.59 -0.35 0.78 0.00 0.00 0.00 179.25 180.53 3ia3 h GLY 14 N 1.07 -1.01 1.18 0.00 0.00 -1.22 -1.20 103.07 101.89 3ia3 h GLY 14 Ca 0.25 0.38 0.00 0.00 0.00 0.00 0.00 47.33 47.95 3ia3 h GLY 14 CO -0.02 -0.37 0.30 1.04 0.00 0.00 0.00 176.54 177.49 3ia3 n LEU 15 N -5.49 0.31 -0.03 3.11 4.77 -1.06 0.14 117.00 118.76 3ia3 n LEU 15 Ca -0.14 0.53 -0.01 0.00 -0.03 0.00 0.00 56.01 56.37 3ia3 n LEU 15 Cb 0.40 -0.48 -0.00 0.00 -2.33 0.00 0.00 43.42 41.00 3ia3 n LEU 15 CO 0.37 -0.64 -0.08 0.50 -1.33 0.00 0.00 177.39 176.21 3ia3 h LYS 16 N 0.00 0.00 -0.36 3.23 3.64 -1.11 -3.14 116.57 118.82 3ia3 h LYS 16 Ca 0.00 0.00 0.10 0.00 -1.27 0.00 0.00 60.65 59.48 3ia3 h LYS 16 Cb 0.60 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 3ia3 h LYS 16 CO 0.00 0.00 0.32 0.93 -2.27 0.00 0.00 179.45 178.43 3ia3 h GLU 17 N -0.53 0.00 0.00 1.90 5.08 -0.02 0.82 114.58 121.84 3ia3 h GLU 17 Ca 0.00 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.27 3ia3 h GLU 17 Cb 0.12 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 3ia3 h GLU 17 CO 0.00 0.00 -0.42 0.35 -1.00 0.00 0.00 179.01 177.94 3ia3 h PHE 18 N 0.00 0.00 -0.08 4.33 3.57 -0.44 -2.98 116.94 121.34 3ia3 h PHE 18 Ca 0.17 0.00 -0.20 0.00 3.53 0.00 0.00 57.97 61.47 3ia3 h PHE 18 Cb 0.81 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.56 3ia3 h PHE 18 CO 0.00 0.42 -0.72 0.77 -2.23 0.00 0.00 178.31 176.54 3ia3 h SER 19 N 0.00 0.78 -0.11 0.41 0.02 0.71 -2.77 113.55 112.59 3ia3 h SER 19 Ca -0.00 -0.67 -0.01 0.00 -0.84 0.00 0.00 61.79 60.26 3ia3 h SER 19 Cb 1.04 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 63.33 3ia3 h SER 19 CO 0.05 1.34 0.05 1.62 -1.14 0.00 0.00 176.83 178.76 3ia3 h VAL 20 N 0.29 1.07 0.18 2.27 3.04 -1.38 0.13 116.25 121.85 3ia3 h VAL 20 Ca -0.07 -0.21 -0.01 0.00 -1.01 0.00 0.00 66.70 65.40 3ia3 h VAL 20 Cb 1.37 0.90 0.00 0.00 -2.01 0.00 0.00 31.29 31.56 3ia3 h VAL 20 CO 0.15 0.08 -0.09 0.25 -1.01 0.00 0.00 177.57 176.95 3ia3 h LEU 21 N 0.20 -0.21 -0.62 3.16 6.46 -1.37 -1.40 115.31 121.54 3ia3 h LEU 21 Ca 0.05 -0.16 -0.08 0.00 -0.12 0.00 0.00 57.88 57.57 3ia3 h LEU 21 Cb 0.06 0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.02 3ia3 h LEU 21 CO -0.01 0.04 0.08 -0.07 -0.62 0.00 0.00 178.44 177.86 3ia3 h LEU 22 N -0.46 1.01 -0.74 2.25 3.38 -1.08 -3.09 115.31 116.58 3ia3 h LEU 22 Ca -0.03 -0.27 -0.07 0.00 0.09 0.00 0.00 57.88 57.61 3ia3 h LEU 22 Cb 0.35 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 3ia3 h LEU 22 CO 0.04 1.03 -0.31 0.78 0.09 0.00 0.00 178.44 180.07 3ia3 h ASN 23 N 0.95 0.00 0.26 -0.43 2.35 -0.78 -2.73 115.58 115.21 3ia3 h ASN 23 Ca 0.19 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.94 3ia3 h ASN 23 Cb 0.47 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.84 3ia3 h ASN 23 CO 0.02 0.31 -0.05 0.00 -1.65 0.00 0.00 177.43 176.06 3ia3 n GLN 24 N -3.36 0.83 -2.57 0.81 10.64 -0.53 -4.85 117.38 118.35 3ia3 n GLN 24 Ca 0.01 -0.20 -0.40 0.00 -1.83 0.00 0.00 57.00 54.58 3ia3 n GLN 24 Cb 0.53 -1.50 -0.05 0.00 -0.86 0.00 0.00 30.24 28.36 3ia3 n GLN 24 CO 0.00 0.00 0.00 -0.65 -1.83 0.00 0.00 177.06 174.58 3ia3 s GLN 25 N -2.31 4.67 0.01 2.61 -1.52 -1.03 -5.06 119.66 117.03 3ia3 s GLN 25 Ca 0.35 1.68 0.05 0.00 -1.95 0.00 0.00 55.36 55.49 3ia3 s GLN 25 Cb 0.21 -3.16 -0.02 0.00 -0.22 0.00 0.00 33.01 29.82 3ia3 s GLN 25 CO 0.43 0.28 -0.15 0.14 -0.25 0.00 0.00 175.29 175.74 3ia3 s VAL 26 N -1.21 1.23 -1.20 1.09 -7.23 -1.26 -5.07 120.40 106.74 3ia3 s VAL 26 Ca 0.44 -0.79 -0.04 0.00 -1.81 0.00 0.00 61.98 59.78 3ia3 s VAL 26 Cb -0.29 -1.05 0.21 0.00 0.56 0.00 0.00 36.38 35.81 3ia3 s VAL 26 CO 0.37 0.24 2.03 0.49 -0.31 0.00 0.00 175.10 177.93 3ia3 n PHE 27 N 2.42 2.65 -2.17 2.82 3.72 -1.26 -4.98 117.46 120.65 3ia3 n PHE 27 Ca -0.16 -2.71 -0.27 0.00 -0.05 0.00 0.00 57.45 54.27 3ia3 n PHE 27 Cb 0.55 -1.59 0.11 0.00 -0.94 0.00 0.00 39.48 37.60 3ia3 n PHE 27 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 176.76 175.91 3ia3 s ASN 28 N -0.35 4.29 0.45 4.37 0.01 -1.26 -4.99 114.94 117.47 3ia3 s ASN 28 Ca 0.45 0.30 -0.19 0.00 -0.71 0.00 0.00 52.86 52.71 3ia3 s ASN 28 Cb 0.16 -0.74 -0.10 0.00 0.41 0.00 0.00 41.25 40.98 3ia3 s ASN 28 CO -0.07 -1.95 0.94 -1.81 -1.51 0.00 0.00 177.10 172.71 3ia3 s ASP 29 N -4.65 6.81 0.38 -1.22 1.01 -1.26 -4.02 116.67 113.71 3ia3 s ASP 29 Ca 0.65 1.61 -0.25 0.00 0.71 0.00 0.00 52.55 55.27 3ia3 s ASP 29 Cb -0.08 -2.51 -0.09 0.00 1.01 0.00 0.00 42.92 41.24 3ia3 s ASP 29 CO 0.47 -0.43 1.02 -2.84 0.21 0.00 0.00 175.17 173.60 3ia3 s PRO 30 N -3.49 4.29 -0.21 8.23 0.02 -1.26 -5.12 135.00 137.46 3ia3 s PRO 30 Ca 0.60 1.47 -0.17 0.00 0.02 0.00 0.00 61.00 62.91 3ia3 s PRO 30 Cb -0.09 -2.62 -0.03 0.00 0.02 0.00 0.00 34.50 31.77 3ia3 s PRO 30 CO 0.20 -0.02 0.47 -0.51 -0.33 0.00 0.00 177.00 176.81 3ia3 s LEU 31 N -2.46 4.14 0.04 -5.54 1.43 -1.26 -5.04 118.68 109.99 3ia3 s LEU 31 Ca 0.55 0.59 -0.24 0.00 -1.03 0.00 0.00 54.13 54.01 3ia3 s LEU 31 Cb -0.21 -2.62 -0.06 0.00 0.03 0.00 0.00 46.19 43.33 3ia3 s LEU 31 CO 0.27 -0.15 0.72 0.54 0.23 0.00 0.00 176.35 177.96 3ia3 s VAL 32 N 1.57 4.76 0.50 -1.59 0.11 -1.26 -5.01 120.40 119.48 3ia3 s VAL 32 Ca 0.22 1.54 -0.19 0.00 -2.93 0.00 0.00 61.98 60.62 3ia3 s VAL 32 Cb -0.15 -4.07 -0.13 0.00 -1.53 0.00 0.00 36.38 30.49 3ia3 s VAL 32 CO 0.09 0.38 0.10 -1.54 -3.33 0.00 0.00 175.10 170.80 3ia3 n SER 33 N 2.73 -2.78 -0.17 3.54 3.41 -1.26 -4.60 113.62 114.49 3ia3 n SER 33 Ca -0.04 0.71 -0.08 0.00 -0.26 0.00 0.00 58.87 59.20 3ia3 n SER 33 Cb 0.50 -0.95 -0.03 0.00 -0.26 0.00 0.00 64.21 63.47 3ia3 n SER 33 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 3ia3 h GLU 34 N 0.14 -0.25 -0.04 4.33 4.81 -1.99 -2.24 114.58 119.34 3ia3 h GLU 34 Ca -0.42 0.02 0.02 0.00 -0.13 0.00 0.00 59.36 58.85 3ia3 h GLU 34 Cb 1.43 0.06 -0.04 0.00 0.63 0.00 0.00 28.75 30.83 3ia3 h GLU 34 CO 0.44 -0.16 -0.41 0.93 -0.73 0.00 0.00 179.01 179.08 3ia3 h GLU 35 N -0.26 -0.46 -1.07 1.92 5.08 -2.02 -2.32 114.58 115.46 3ia3 h GLU 35 Ca 0.17 0.03 0.29 0.00 -1.00 0.00 0.00 59.36 58.85 3ia3 h GLU 35 Cb 0.57 0.10 -0.11 0.00 0.50 0.00 0.00 28.75 29.81 3ia3 h GLU 35 CO -0.63 -0.31 0.67 -0.44 -1.00 0.00 0.00 179.01 177.30 3ia3 h ASP 36 N -0.48 0.47 -0.50 1.42 3.32 -1.79 -0.69 116.42 118.16 3ia3 h ASP 36 Ca 0.02 0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3ia3 h ASP 36 Cb 0.53 0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.09 3ia3 h ASP 36 CO -0.30 0.04 0.31 -0.03 -1.72 0.00 0.00 179.24 177.54 3ia3 h MET 37 N 0.38 0.68 -0.14 3.56 4.05 -0.84 -2.22 114.93 120.40 3ia3 h MET 37 Ca 0.64 -0.06 0.04 0.00 -0.28 0.00 0.00 59.70 60.05 3ia3 h MET 37 Cb 1.60 -0.14 -0.05 0.00 -0.80 0.00 0.00 31.60 32.21 3ia3 h MET 37 CO -0.37 0.49 -0.16 0.28 0.23 0.00 0.00 176.91 177.38 3ia3 h VAL 38 N 0.67 0.57 -1.01 -5.77 2.07 -1.05 -0.96 116.25 110.77 3ia3 h VAL 38 Ca 0.18 0.00 0.24 0.00 0.82 0.00 0.00 66.70 67.94 3ia3 h VAL 38 Cb -0.02 0.57 -0.11 0.00 -1.52 0.00 0.00 31.29 30.21 3ia3 h VAL 38 CO -0.03 0.00 0.62 0.74 0.02 0.00 0.00 177.57 178.91 3ia3 h THR 39 N -0.20 0.57 0.66 2.57 2.02 -1.34 0.98 112.91 118.17 3ia3 h THR 39 Ca 0.10 -0.20 -0.03 0.00 0.77 0.00 0.00 66.41 67.05 3ia3 h THR 39 Cb 0.34 -0.05 0.01 0.00 -1.74 0.00 0.00 68.15 66.71 3ia3 h THR 39 CO -0.26 0.10 -0.32 0.58 0.37 0.00 0.00 175.52 176.00 3ia3 h VAL 40 N 0.57 0.00 -0.60 3.16 2.07 -0.61 0.53 116.25 121.38 3ia3 h VAL 40 Ca 0.62 -0.35 0.12 0.00 0.82 0.00 0.00 66.70 67.91 3ia3 h VAL 40 Cb 1.23 0.01 -0.10 0.00 -1.52 0.00 0.00 31.29 30.91 3ia3 h VAL 40 CO -0.41 0.00 0.02 0.58 0.02 0.00 0.00 177.57 177.78 3ia3 h VAL 41 N -1.24 0.53 -0.62 2.57 2.07 -0.61 1.01 116.25 119.95 3ia3 h VAL 41 Ca -0.09 -0.05 0.12 0.00 0.82 0.00 0.00 66.70 67.50 3ia3 h VAL 41 Cb 0.68 0.38 -0.09 0.00 -1.52 0.00 0.00 31.29 30.74 3ia3 h VAL 41 CO 0.15 0.02 0.14 -0.33 0.02 0.00 0.00 177.57 177.57 3ia3 h GLU 42 N 0.13 0.26 0.00 1.57 4.39 0.11 0.40 114.58 121.45 3ia3 h GLU 42 Ca 0.31 -0.02 -0.02 0.00 0.34 0.00 0.00 59.36 59.97 3ia3 h GLU 42 Cb 0.50 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.08 3ia3 h GLU 42 CO -0.50 0.17 -0.11 -0.44 -1.16 0.00 0.00 179.01 176.98 3ia3 h ASP 43 N 0.26 0.00 -0.10 1.42 3.45 0.57 -1.90 116.42 120.13 3ia3 h ASP 43 Ca 0.33 0.00 -0.14 0.00 0.43 0.00 0.00 57.03 57.65 3ia3 h ASP 43 Cb 0.50 0.00 0.01 0.00 -0.56 0.00 0.00 39.33 39.28 3ia3 h ASP 43 CO -0.42 0.11 -0.48 -0.50 -1.57 0.00 0.00 179.24 176.37 3ia3 h TRP 44 N 0.00 0.68 0.37 4.55 6.55 0.50 -2.96 115.95 125.63 3ia3 h TRP 44 Ca -0.00 -0.30 -0.02 0.00 0.95 0.00 0.00 58.89 59.52 3ia3 h TRP 44 Cb 0.58 -0.11 0.00 0.00 -0.86 0.00 0.00 29.16 28.78 3ia3 h TRP 44 CO 0.00 1.07 -0.18 0.52 -1.05 0.00 0.00 178.44 178.80 3ia3 h MET 45 N 0.09 -0.48 0.00 0.49 2.86 -0.96 -1.67 114.93 115.27 3ia3 h MET 45 Ca -0.03 0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3ia3 h MET 45 Cb 1.13 0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.90 3ia3 h MET 45 CO 0.10 -0.18 0.17 0.09 1.06 0.00 0.00 176.91 178.15 3ia3 n ASN 46 N -5.19 0.00 -0.07 1.22 5.03 -0.73 -0.27 115.26 115.25 3ia3 n ASN 46 Ca -0.10 0.21 -0.05 0.00 0.87 0.00 0.00 54.58 55.51 3ia3 n ASN 46 Cb 0.27 -0.21 -0.02 0.00 -1.02 0.00 0.00 39.78 38.80 3ia3 n ASN 46 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 3ia3 n PHE 47 N -1.16 0.73 -0.07 3.10 -0.00 -0.69 -3.46 117.46 115.92 3ia3 n PHE 47 Ca 0.00 0.32 -0.10 0.00 -0.00 0.00 0.00 57.45 57.67 3ia3 n PHE 47 Cb 0.17 -0.69 -0.04 0.00 -0.00 0.00 0.00 39.48 38.92 3ia3 n PHE 47 CO 0.00 0.00 0.00 1.88 -0.00 0.00 0.00 176.76 178.64 3ia3 h TYR 48 N -0.92 -1.10 -0.07 -5.13 -1.99 0.06 0.60 116.97 108.42 3ia3 h TYR 48 Ca 0.00 0.06 0.04 0.00 2.00 0.00 0.00 58.73 60.82 3ia3 h TYR 48 Cb 0.54 0.52 -0.04 0.00 2.00 0.00 0.00 36.73 39.74 3ia3 h TYR 48 CO -0.23 -0.43 -0.19 0.82 -0.00 0.00 0.00 178.16 178.13 3ia3 h ILE 49 N -0.37 0.53 0.00 -2.88 2.04 -1.36 0.53 117.51 115.99 3ia3 h ILE 49 Ca 0.12 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.98 3ia3 h ILE 49 Cb 0.58 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 37.19 3ia3 h ILE 49 CO -0.48 0.00 0.01 0.59 0.00 0.00 0.00 178.15 178.27 3ia3 n ASN 50 N -5.33 0.41 -0.10 1.72 5.03 -0.63 -1.37 115.26 114.99 3ia3 n ASN 50 Ca -0.04 0.69 -0.16 0.00 0.87 0.00 0.00 54.58 55.94 3ia3 n ASN 50 Cb 0.24 -0.74 -0.07 0.00 -1.02 0.00 0.00 39.78 38.20 3ia3 n ASN 50 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3ia3 n TYR 51 N -2.05 0.69 0.30 3.10 4.19 0.14 -4.30 117.16 119.23 3ia3 n TYR 51 Ca -0.01 0.30 0.17 0.00 3.31 0.00 0.00 57.90 61.67 3ia3 n TYR 51 Cb 0.03 -0.90 0.83 0.00 0.49 0.00 0.00 39.34 39.79 3ia3 n TYR 51 CO 0.00 0.00 0.00 1.88 0.91 0.00 0.00 176.86 179.65 3ia3 h TYR 52 N -1.00 0.00 0.00 2.98 0.05 -0.18 -2.62 116.97 116.20 3ia3 h TYR 52 Ca -0.25 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.53 3ia3 h TYR 52 Cb 1.05 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.79 3ia3 h TYR 52 CO -0.11 0.00 0.00 -2.13 -1.05 0.00 0.00 178.16 174.87 3ia3 n ARG 53 N -2.80 0.50 0.00 4.88 0.63 -0.47 -0.90 116.66 118.49 3ia3 n ARG 53 Ca -0.01 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.92 3ia3 n ARG 53 Cb 0.16 -1.25 0.00 0.00 0.45 0.00 0.00 32.46 31.82 3ia3 n ARG 53 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 3ia3 n GLN 54 N 0.37 1.04 0.07 -0.14 1.13 -0.99 -4.75 117.38 114.11 3ia3 n GLN 54 Ca 0.00 0.00 -0.06 0.00 -1.94 0.00 0.00 57.00 55.00 3ia3 n GLN 54 Cb 0.15 -0.79 -0.07 0.00 0.11 0.00 0.00 30.24 29.64 3ia3 n GLN 54 CO 0.00 0.00 0.00 1.96 -1.44 0.00 0.00 177.06 177.58 3ia3 h GLN 55 N 0.00 0.00 -7.08 -1.09 1.08 -1.16 -3.45 115.11 103.41 3ia3 h GLN 55 Ca 0.00 -0.00 -0.55 0.00 -1.45 0.00 0.00 58.65 56.65 3ia3 h GLN 55 Cb 0.57 0.00 0.14 0.00 -0.05 0.00 0.00 27.48 28.15 3ia3 h GLN 55 CO 0.00 0.94 0.54 0.14 -0.95 0.00 0.00 178.83 179.50 3ia3 s VAL 56 N -2.86 2.18 0.00 -0.54 -7.23 -0.33 -5.01 120.40 106.62 3ia3 s VAL 56 Ca 0.01 0.12 0.00 0.00 -1.81 0.00 0.00 61.98 60.30 3ia3 s VAL 56 Cb 0.10 -3.05 0.00 0.00 0.56 0.00 0.00 36.38 33.99 3ia3 s VAL 56 CO 0.81 -0.02 0.00 1.07 -0.31 0.00 0.00 175.10 176.65 3ia3 n THR 57 N -1.52 0.00 -0.70 5.32 5.66 -1.26 -5.00 114.28 116.78 3ia3 n THR 57 Ca 0.13 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.13 3ia3 n THR 57 Cb 0.47 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.25 3ia3 n THR 57 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3ia3 n GLY 58 N 1.91 -0.43 3.84 1.09 0.00 -1.26 -4.44 105.19 105.90 3ia3 n GLY 58 Ca 0.00 -1.74 -0.37 0.00 0.00 0.00 0.00 46.02 43.92 3ia3 n GLY 58 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ia3 s GLU 59 N 0.00 3.58 0.00 1.61 0.41 -1.26 -4.91 118.70 118.14 3ia3 s GLU 59 Ca 0.00 -0.16 0.00 0.00 -0.41 0.00 0.00 54.97 54.40 3ia3 s GLU 59 Cb 0.00 -3.23 0.00 0.00 -1.78 0.00 0.00 34.13 29.12 3ia3 s GLU 59 CO 0.00 0.68 0.10 -2.30 -0.49 0.00 0.00 175.26 173.25 3ia3 n PRO 60 N 2.31 0.00 -0.10 0.39 -0.02 -1.26 -0.31 135.00 136.01 3ia3 n PRO 60 Ca -0.19 0.00 -0.23 0.00 -2.02 0.00 0.00 63.50 61.06 3ia3 n PRO 60 Cb 0.54 -1.20 -0.12 0.00 -0.02 0.00 0.00 33.50 32.70 3ia3 n PRO 60 CO 0.00 0.00 0.00 0.94 1.98 0.00 0.00 175.50 178.42 3ia3 n GLN 61 N -0.45 0.64 0.03 -0.52 0.00 -1.26 -4.12 117.38 111.69 3ia3 n GLN 61 Ca 0.00 0.31 0.11 0.00 -0.00 0.00 0.00 57.00 57.42 3ia3 n GLN 61 Cb 0.00 -1.61 -0.11 0.00 0.00 0.00 0.00 30.24 28.52 3ia3 n GLN 61 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.06 175.15 3ia3 n GLU 62 N -3.86 0.61 -0.04 3.69 0.00 0.23 -4.20 120.64 117.07 3ia3 n GLU 62 Ca -0.42 -0.09 -0.10 0.00 0.00 0.00 0.00 57.16 56.55 3ia3 n GLU 62 Cb 0.90 -1.61 -0.03 0.00 0.00 0.00 0.00 31.44 30.70 3ia3 n GLU 62 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.13 177.04 3ia3 h ARG 63 N 0.00 0.17 -0.30 5.31 2.43 -0.88 -1.70 114.38 119.41 3ia3 h ARG 63 Ca 0.00 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 3ia3 h ARG 63 Cb 0.97 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.48 3ia3 h ARG 63 CO 0.00 0.12 0.00 -0.25 -1.51 0.00 0.00 179.97 178.33 3ia3 n ASP 64 N -5.02 0.68 -0.13 -3.80 8.00 -1.26 -3.17 116.55 111.85 3ia3 n ASP 64 Ca -0.03 -2.02 -0.20 0.00 0.71 0.00 0.00 54.79 53.25 3ia3 n ASP 64 Cb 0.06 -0.17 -0.12 0.00 -0.02 0.00 0.00 41.12 40.87 3ia3 n ASP 64 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 3ia3 n LYS 65 N -0.19 0.65 0.39 -1.24 4.81 -0.66 -3.74 118.16 118.17 3ia3 n LYS 65 Ca 0.03 0.17 -0.19 0.00 -0.87 0.00 0.00 58.31 57.45 3ia3 n LYS 65 Cb 0.14 -1.52 -0.09 0.00 0.02 0.00 0.00 35.03 33.57 3ia3 n LYS 65 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3ia3 h ALA 66 N -0.14 -1.15 -0.55 3.14 0.00 -1.46 -0.75 119.26 118.36 3ia3 h ALA 66 Ca -0.59 -0.23 0.10 0.00 0.00 0.00 0.00 54.91 54.19 3ia3 h ALA 66 Cb 1.86 0.57 -0.11 0.00 0.00 0.00 0.00 17.79 20.12 3ia3 h ALA 66 CO -0.13 -1.16 -0.34 -0.07 0.00 0.00 0.00 179.25 177.55 3ia3 h LEU 67 N -1.10 -1.17 -2.21 0.00 3.38 -1.78 1.06 115.31 113.49 3ia3 h LEU 67 Ca -0.09 0.22 0.05 0.00 0.09 0.00 0.00 57.88 58.15 3ia3 h LEU 67 Cb 0.89 0.57 -0.01 0.00 0.09 0.00 0.00 40.66 42.20 3ia3 h LEU 67 CO 0.08 -0.31 0.19 -0.61 0.09 0.00 0.00 178.44 177.88 3ia3 h GLN 68 N -0.19 0.00 0.05 1.13 -0.00 -1.59 0.29 115.11 114.80 3ia3 h GLN 68 Ca 0.22 0.00 -0.25 0.00 -0.00 0.00 0.00 58.65 58.61 3ia3 h GLN 68 Cb 0.55 0.00 -0.02 0.00 0.00 0.00 0.00 27.48 28.01 3ia3 h GLN 68 CO -0.65 0.00 -1.25 1.49 0.00 0.00 0.00 178.83 178.42 3ia3 h GLU 69 N 0.00 0.10 0.39 1.69 4.81 0.24 -3.03 114.58 118.79 3ia3 h GLU 69 Ca 0.09 -0.17 -0.02 0.00 -0.13 0.00 0.00 59.36 59.13 3ia3 h GLU 69 Cb 0.47 0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.92 3ia3 h GLU 69 CO -0.00 0.99 -0.19 1.25 -0.73 0.00 0.00 179.01 180.33 3ia3 h LEU 70 N 0.03 -0.45 -1.45 1.64 5.85 0.34 -0.74 115.31 120.52 3ia3 h LEU 70 Ca -0.12 -0.10 0.18 0.00 0.84 0.00 0.00 57.88 58.68 3ia3 h LEU 70 Cb 1.89 0.12 -0.07 0.00 0.37 0.00 0.00 40.66 42.97 3ia3 h LEU 70 CO 0.14 -0.14 0.57 -0.09 -0.34 0.00 0.00 178.44 178.58 3ia3 h ARG 71 N -0.77 0.47 -0.25 1.25 2.43 -1.12 0.25 114.38 116.65 3ia3 h ARG 71 Ca -0.05 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.07 3ia3 h ARG 71 Cb 0.52 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.96 3ia3 h ARG 71 CO 0.09 0.31 0.07 0.37 -1.51 0.00 0.00 179.97 179.30 3ia3 h GLN 72 N 0.48 0.38 -0.08 0.20 4.15 -1.33 -3.05 115.11 115.87 3ia3 h GLN 72 Ca 0.45 -0.09 -0.03 0.00 0.77 0.00 0.00 58.65 59.76 3ia3 h GLN 72 Cb 1.00 -0.05 -0.00 0.00 0.21 0.00 0.00 27.48 28.64 3ia3 h GLN 72 CO -0.18 0.47 -0.05 0.93 -1.93 0.00 0.00 178.83 178.07 3ia3 h GLU 73 N 0.23 0.17 -0.69 1.69 4.39 0.86 -3.16 114.58 118.06 3ia3 h GLU 73 Ca 0.08 -0.08 0.14 0.00 0.34 0.00 0.00 59.36 59.84 3ia3 h GLU 73 Cb 0.25 -0.00 -0.13 0.00 -0.10 0.00 0.00 28.75 28.77 3ia3 h GLU 73 CO -0.00 0.57 -0.11 -0.07 -1.16 0.00 0.00 179.01 178.24 3ia3 h LEU 74 N -0.23 -0.52 -1.97 1.33 3.38 -0.75 1.10 115.31 117.65 3ia3 h LEU 74 Ca 0.02 0.20 0.18 0.00 0.09 0.00 0.00 57.88 58.36 3ia3 h LEU 74 Cb 0.53 0.38 -0.02 0.00 0.09 0.00 0.00 40.66 41.64 3ia3 h LEU 74 CO 0.01 -0.20 0.51 0.78 0.09 0.00 0.00 178.44 179.64 3ia3 h ASN 75 N 0.04 0.00 -0.67 -0.43 -0.26 -1.50 0.19 115.58 112.95 3ia3 h ASN 75 Ca 0.35 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 56.09 3ia3 h ASN 75 Cb 0.56 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.79 3ia3 h ASN 75 CO -0.67 0.00 0.44 0.74 -1.06 0.00 0.00 177.43 176.87 3ia3 h THR 76 N 0.00 1.18 0.00 2.81 2.02 0.13 0.11 112.91 119.15 3ia3 h THR 76 Ca 0.29 -0.34 -0.25 0.00 0.77 0.00 0.00 66.41 66.89 3ia3 h THR 76 Cb 1.32 0.20 -0.04 0.00 -1.74 0.00 0.00 68.15 67.88 3ia3 h THR 76 CO -0.00 0.17 -1.85 0.18 0.37 0.00 0.00 175.52 174.39 3ia3 n LEU 77 N -4.43 0.51 0.01 2.58 4.32 0.39 -4.29 117.00 116.09 3ia3 n LEU 77 Ca 0.07 0.23 -0.13 0.00 -0.02 0.00 0.00 56.01 56.17 3ia3 n LEU 77 Cb 0.04 0.22 -0.09 0.00 -1.62 0.00 0.00 43.42 41.98 3ia3 n LEU 77 CO 0.36 0.30 0.74 0.00 -1.22 0.00 0.00 177.39 177.57 3ia3 h ALA 78 N 1.24 0.00 -0.79 -1.18 0.00 -0.45 -3.11 119.26 114.97 3ia3 h ALA 78 Ca -0.30 -0.14 0.12 0.00 0.00 0.00 0.00 54.91 54.59 3ia3 h ALA 78 Cb 1.84 -0.00 -0.08 0.00 0.00 0.00 0.00 17.79 19.55 3ia3 h ALA 78 CO 0.04 -0.36 0.40 -0.91 0.00 0.00 0.00 179.25 178.43 3ia3 h ASN 79 N -0.27 0.50 -0.26 0.00 2.35 -1.17 -1.30 115.58 115.43 3ia3 h ASN 79 Ca 0.00 0.08 0.03 0.00 -0.55 0.00 0.00 56.30 55.86 3ia3 h ASN 79 Cb 0.28 -0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.61 3ia3 h ASN 79 CO 0.00 0.24 0.06 -0.65 -1.65 0.00 0.00 177.43 175.43 3ia3 h PRO 80 N 0.62 0.15 -0.28 0.81 0.11 -1.74 -1.31 132.00 130.36 3ia3 h PRO 80 Ca 0.41 -0.01 0.06 0.00 0.11 0.00 0.00 66.00 66.57 3ia3 h PRO 80 Cb 0.52 -0.03 -0.05 0.00 0.11 0.00 0.00 31.00 31.54 3ia3 h PRO 80 CO -0.32 0.10 -0.08 0.35 -0.21 0.00 0.00 178.00 177.84 3ia3 h PHE 81 N 0.16 -0.17 0.04 0.65 3.57 -1.24 0.25 116.94 120.20 3ia3 h PHE 81 Ca 0.12 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.64 3ia3 h PHE 81 Cb 0.12 0.12 0.00 0.00 2.79 0.00 0.00 35.95 38.97 3ia3 h PHE 81 CO -0.15 -0.13 -0.02 -0.07 -2.23 0.00 0.00 178.31 175.71 3ia3 h LEU 82 N -0.01 -0.04 -0.84 0.59 3.38 -0.98 0.12 115.31 117.52 3ia3 h LEU 82 Ca 0.13 -0.02 0.12 0.00 0.09 0.00 0.00 57.88 58.21 3ia3 h LEU 82 Cb 0.22 0.01 -0.08 0.00 0.09 0.00 0.00 40.66 40.90 3ia3 h LEU 82 CO -0.29 -0.01 0.46 0.00 0.09 0.00 0.00 178.44 178.69 3ia3 h ALA 83 N 0.89 1.24 -0.52 1.53 0.00 -0.88 0.86 119.26 122.37 3ia3 h ALA 83 Ca -0.01 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3ia3 h ALA 83 Cb 0.06 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 3ia3 h ALA 83 CO 0.01 0.02 0.35 -0.22 0.00 0.00 0.00 179.25 179.40 3ia3 h LYS 84 N 0.73 0.69 0.09 0.00 3.64 0.44 -1.20 116.57 120.96 3ia3 h LYS 84 Ca 0.43 -0.04 -0.23 0.00 -1.27 0.00 0.00 60.65 59.54 3ia3 h LYS 84 Cb 0.50 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.16 3ia3 h LYS 84 CO -0.30 0.46 -1.17 -0.92 -2.27 0.00 0.00 179.45 175.26 3ia3 h TYR 85 N 0.71 0.36 -0.00 1.91 -0.00 0.21 -3.07 116.97 117.09 3ia3 h TYR 85 Ca 0.19 -0.26 0.00 0.00 -0.00 0.00 0.00 58.73 58.66 3ia3 h TYR 85 Cb -0.08 -0.01 -0.00 0.00 -0.00 0.00 0.00 36.73 36.64 3ia3 h TYR 85 CO 0.00 1.45 0.07 -0.09 -0.00 0.00 0.00 178.16 179.60 3ia3 h ARG 86 N -0.47 0.00 0.04 1.82 2.43 0.67 0.77 114.38 119.65 3ia3 h ARG 86 Ca -0.26 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 58.69 3ia3 h ARG 86 Cb 1.61 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 31.15 3ia3 h ARG 86 CO 0.03 0.00 -1.05 0.22 -1.51 0.00 0.00 179.97 177.66 3ia3 h ASP 87 N 0.00 0.16 0.71 -3.80 3.58 -1.27 -3.17 116.42 112.64 3ia3 h ASP 87 Ca 0.00 -0.16 -0.12 0.00 0.42 0.00 0.00 57.03 57.18 3ia3 h ASP 87 Cb 0.15 -0.05 -0.02 0.00 1.72 0.00 0.00 39.33 41.13 3ia3 h ASP 87 CO -0.00 1.10 -0.55 0.15 -2.88 0.00 0.00 179.24 177.06 3ia3 h PHE 88 N 0.03 0.00 0.50 0.28 3.57 0.62 -2.19 116.94 119.75 3ia3 h PHE 88 Ca -0.05 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.42 3ia3 h PHE 88 Cb 1.79 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.53 3ia3 h PHE 88 CO 0.02 0.55 -0.24 1.25 -2.23 0.00 0.00 178.31 177.66 3ia3 h LEU 89 N 0.00 -0.57 -1.81 0.59 5.85 -1.22 -3.05 115.31 115.10 3ia3 h LEU 89 Ca -0.01 0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.76 3ia3 h LEU 89 Cb 1.05 0.15 -0.01 0.00 0.37 0.00 0.00 40.66 42.22 3ia3 h LEU 89 CO 0.07 -0.40 0.18 0.07 -0.34 0.00 0.00 178.44 178.02 3ia3 h LYS 90 N -0.67 0.25 0.00 1.25 2.10 -1.63 -3.52 116.57 114.34 3ia3 h LYS 90 Ca -0.07 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.57 3ia3 h LYS 90 Cb 0.51 -0.06 0.00 0.00 -0.90 0.00 0.00 32.23 31.79 3ia3 h LYS 90 CO 0.11 0.16 0.00 0.45 -2.00 0.00 0.00 179.45 178.18