#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1t2h s VAL 2 N 0.00 3.78 -0.26 2.53 1.01 -1.26 -4.67 120.40 121.54 1t2h s VAL 2 Ca 0.00 1.27 0.00 0.00 0.00 0.00 0.00 61.98 63.25 1t2h s VAL 2 Cb 0.00 -3.61 0.05 0.00 0.00 0.00 0.00 36.38 32.82 1t2h s VAL 2 CO 0.00 -0.09 0.94 -1.20 0.00 0.00 0.00 175.10 174.75 1t2h n SER 3 N -0.37 2.61 0.00 3.32 7.64 0.20 -4.99 113.62 122.02 1t2h n SER 3 Ca 0.06 -2.09 0.00 0.00 1.01 0.00 0.00 58.87 57.85 1t2h n SER 3 Cb 0.51 -0.52 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 1t2h n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1t2h n GLY 4 N 0.30 -1.80 3.65 0.23 0.00 -1.26 -4.87 105.19 101.44 1t2h n GLY 4 Ca 0.03 -1.85 -0.33 0.00 0.00 0.00 0.00 46.02 43.88 1t2h n GLY 4 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1t2h s THR 5 N 0.00 4.04 -0.04 2.61 2.01 -1.26 -1.25 115.64 121.75 1t2h s THR 5 Ca 0.00 -0.52 0.04 0.00 0.31 0.00 0.00 61.69 61.52 1t2h s THR 5 Cb 0.00 -2.74 -0.00 0.00 0.01 0.00 0.00 72.50 69.77 1t2h s THR 5 CO 0.00 0.47 -0.15 0.54 -0.69 0.00 0.00 174.62 174.79 1t2h s VAL 6 N -0.97 1.27 0.31 3.82 0.11 0.17 -4.91 120.40 120.20 1t2h s VAL 6 Ca 0.16 -0.63 -0.29 0.00 -2.93 0.00 0.00 61.98 58.30 1t2h s VAL 6 Cb -0.11 -1.10 -0.10 0.00 -1.53 0.00 0.00 36.38 33.53 1t2h s VAL 6 CO 0.06 0.37 1.37 0.00 -3.33 0.00 0.00 175.10 173.57 1t2h h LEU 8 N 3.83 0.68 -1.04 0.00 5.85 -0.71 -0.69 115.31 123.23 1t2h h LEU 8 Ca -0.48 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.24 1t2h h LEU 8 Cb 1.23 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 42.11 1t2h h LEU 8 CO 0.69 0.44 0.00 0.77 -0.34 0.00 0.00 178.44 180.00 1t2h h SER 9 N 0.77 0.00 0.17 1.25 4.64 -1.64 -2.01 113.55 116.73 1t2h h SER 9 Ca 0.31 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.63 1t2h h SER 9 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1t2h h SER 9 CO -0.10 0.00 -0.29 0.00 -0.87 0.00 0.00 176.83 175.57 1t2h n ALA 10 N -1.82 3.14 -2.32 5.18 0.00 -0.27 -4.92 120.51 119.50 1t2h n ALA 10 Ca 0.01 -0.46 -0.23 0.00 0.00 0.00 0.00 53.44 52.76 1t2h n ALA 10 Cb 0.19 -1.06 0.01 0.00 0.00 0.00 0.00 19.45 18.59 1t2h n ALA 10 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1t2h s LEU 11 N -2.46 3.65 0.70 0.00 1.43 -0.76 -5.02 118.68 116.22 1t2h s LEU 11 Ca 0.24 0.31 -0.16 0.00 -1.03 0.00 0.00 54.13 53.48 1t2h s LEU 11 Cb 0.19 -3.18 -0.00 0.00 0.03 0.00 0.00 46.19 43.22 1t2h s LEU 11 CO 0.52 -0.70 1.00 -2.65 0.23 0.00 0.00 176.35 174.75 1t2h n PRO 12 N -2.08 0.61 0.27 1.29 -0.02 -1.26 -4.86 135.00 128.95 1t2h n PRO 12 Ca 0.01 0.26 0.11 0.00 -2.02 0.00 0.00 63.50 61.87 1t2h n PRO 12 Cb 0.58 -2.24 0.74 0.00 -0.02 0.00 0.00 33.50 32.55 1t2h n PRO 12 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1t2h h PRO 13 N -0.08 0.00 0.00 0.52 0.13 -1.95 -1.06 132.00 129.56 1t2h h PRO 13 Ca -0.48 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.64 1t2h h PRO 13 Cb 1.34 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.47 1t2h h PRO 13 CO 0.48 0.07 -0.04 0.93 -0.23 0.00 0.00 178.00 179.21 1t2h h GLU 14 N 0.00 0.00 -0.79 0.86 3.07 -1.89 -1.84 114.58 114.00 1t2h h GLU 14 Ca -0.00 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.82 1t2h h GLU 14 Cb 0.15 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.02 1t2h h GLU 14 CO 0.01 0.04 0.32 0.00 -1.40 0.00 0.00 179.01 177.98 1t2h h ALA 15 N 1.96 1.02 -0.60 3.43 0.00 -1.52 -0.87 119.26 122.69 1t2h h ALA 15 Ca -0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 1t2h h ALA 15 Cb 0.24 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1t2h h ALA 15 CO 0.01 0.64 0.29 1.15 0.00 0.00 0.00 179.25 181.34 1t2h h THR 16 N 1.14 1.21 -0.40 0.00 2.02 -1.48 -1.45 112.91 113.95 1t2h h THR 16 Ca 0.26 -0.58 0.05 0.00 0.77 0.00 0.00 66.41 66.92 1t2h h THR 16 Cb 0.21 0.49 -0.05 0.00 -1.74 0.00 0.00 68.15 67.06 1t2h h THR 16 CO -0.02 0.24 0.13 0.44 0.37 0.00 0.00 175.52 176.67 1t2h h ASP 17 N 0.81 0.12 -0.51 4.18 3.32 -1.28 -0.83 116.42 122.24 1t2h h ASP 17 Ca 0.21 0.05 -0.05 0.00 0.02 0.00 0.00 57.03 57.26 1t2h h ASP 17 Cb 0.11 0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.68 1t2h h ASP 17 CO -0.03 0.10 0.13 0.74 -1.72 0.00 0.00 179.24 178.46 1t2h h THR 18 N 0.28 1.24 -0.77 0.35 2.02 -0.97 -1.83 112.91 113.23 1t2h h THR 18 Ca 0.18 -0.84 0.01 0.00 0.77 0.00 0.00 66.41 66.53 1t2h h THR 18 Cb 0.18 0.82 -0.04 0.00 -1.74 0.00 0.00 68.15 67.37 1t2h h THR 18 CO -0.20 0.31 0.51 -0.07 0.37 0.00 0.00 175.52 176.44 1t2h h LEU 19 N 0.70 0.88 -0.83 2.58 3.38 -0.91 0.66 115.31 121.77 1t2h h LEU 19 Ca 0.16 -0.02 -0.09 0.00 0.09 0.00 0.00 57.88 58.02 1t2h h LEU 19 Cb 0.33 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1t2h h LEU 19 CO 0.00 0.64 -0.09 0.78 0.09 0.00 0.00 178.44 179.85 1t2h h ASN 20 N 1.04 0.76 0.04 -0.43 2.35 -0.71 -0.91 115.58 117.71 1t2h h ASN 20 Ca 0.28 -0.22 -0.16 0.00 -0.55 0.00 0.00 56.30 55.65 1t2h h ASN 20 Cb -0.12 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.04 1t2h h ASN 20 CO -0.06 0.88 -0.55 -0.07 -1.65 0.00 0.00 177.43 175.98 1t2h h LEU 21 N 0.70 0.60 -0.58 1.61 3.38 -0.63 -2.60 115.31 117.80 1t2h h LEU 21 Ca 0.12 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 1t2h h LEU 21 Cb 0.57 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1t2h h LEU 21 CO 0.04 1.03 0.34 0.40 0.09 0.00 0.00 178.44 180.33 1t2h h ILE 22 N 0.42 1.18 -0.48 1.22 2.04 -0.55 0.73 117.51 122.08 1t2h h ILE 22 Ca 0.01 -0.43 0.02 0.00 1.00 0.00 0.00 64.86 65.45 1t2h h ILE 22 Cb 1.09 0.41 -0.03 0.00 -0.74 0.00 0.00 36.82 37.56 1t2h h ILE 22 CO 0.10 0.19 0.32 0.00 0.00 0.00 0.00 178.15 178.76 1t2h h ALA 23 N 1.16 1.73 -0.01 1.87 0.00 -0.97 -1.84 119.26 121.21 1t2h h ALA 23 Ca 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1t2h h ALA 23 Cb 0.01 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1t2h h ALA 23 CO -0.04 0.22 -0.28 -1.13 0.00 0.00 0.00 179.25 178.02 1t2h n SER 24 N -4.47 1.06 -3.75 0.00 3.41 -1.00 -4.95 113.62 103.92 1t2h n SER 24 Ca 0.05 -0.90 -0.27 0.00 -0.26 0.00 0.00 58.87 57.49 1t2h n SER 24 Cb 0.11 0.16 0.02 0.00 -0.26 0.00 0.00 64.21 64.25 1t2h n SER 24 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1t2h n ASP 25 N -0.66 -3.14 0.00 4.04 4.64 -0.45 -4.82 116.55 116.17 1t2h n ASP 25 Ca 0.12 -0.97 0.00 0.00 -1.38 0.00 0.00 54.79 52.56 1t2h n ASP 25 Cb 0.35 -3.47 0.00 0.00 -1.04 0.00 0.00 41.12 36.97 1t2h n ASP 25 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1t2h n GLY 26 N -1.73 -1.80 3.76 0.27 0.00 0.12 -4.84 105.19 100.97 1t2h n GLY 26 Ca -0.19 -1.68 -0.39 0.00 0.00 0.00 0.00 46.02 43.76 1t2h n GLY 26 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1t2h s PRO 27 N 0.00 3.36 0.09 1.61 0.02 -1.26 -4.96 135.00 133.85 1t2h s PRO 27 Ca 0.00 2.26 0.02 0.00 0.02 0.00 0.00 61.00 63.30 1t2h s PRO 27 Cb 0.00 -2.40 -0.04 0.00 0.02 0.00 0.00 34.50 32.08 1t2h s PRO 27 CO 0.00 -1.02 0.17 -0.06 -0.33 0.00 0.00 177.00 175.76 1t2h s PHE 28 N -1.28 3.38 0.23 6.54 0.08 -1.26 -5.01 117.98 120.65 1t2h s PHE 28 Ca 0.67 0.16 0.01 0.00 0.12 0.00 0.00 56.93 57.89 1t2h s PHE 28 Cb -0.41 -1.68 0.24 0.00 -0.57 0.00 0.00 43.02 40.60 1t2h s PHE 28 CO 0.50 0.55 1.58 -1.00 -0.10 0.00 0.00 175.22 176.75 1t2h h PRO 29 N 2.98 0.43 -6.44 0.24 0.13 -1.98 -3.45 132.00 123.91 1t2h h PRO 29 Ca -0.46 -0.25 -0.68 0.00 -0.87 0.00 0.00 66.00 63.74 1t2h h PRO 29 Cb 1.17 0.02 -0.21 0.00 0.13 0.00 0.00 31.00 32.11 1t2h h PRO 29 CO 0.71 0.83 -0.77 0.71 -0.23 0.00 0.00 178.00 179.25 1t2h s TYR 30 N -4.05 2.68 0.24 1.56 2.02 -1.26 -5.02 117.35 113.51 1t2h s TYR 30 Ca -0.06 -0.18 0.33 0.00 -0.37 0.00 0.00 57.07 56.79 1t2h s TYR 30 Cb 0.12 -1.54 1.47 0.00 -0.40 0.00 0.00 41.96 41.61 1t2h s TYR 30 CO 0.81 0.27 2.03 0.66 -1.57 0.00 0.00 175.55 177.75 1t2h h SER 31 N 4.72 0.00 0.49 2.29 4.64 -2.05 -1.02 113.55 122.61 1t2h h SER 31 Ca -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 1t2h h SER 31 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 1t2h h SER 31 CO 0.50 0.05 0.00 0.00 -0.87 0.00 0.00 176.83 176.51 1t2h n GLN 32 N -3.22 0.42 -2.16 4.77 1.13 -1.26 -4.81 117.38 112.26 1t2h n GLN 32 Ca -0.00 0.02 -0.42 0.00 -1.94 0.00 0.00 57.00 54.66 1t2h n GLN 32 Cb 0.28 -1.50 -0.03 0.00 0.11 0.00 0.00 30.24 29.10 1t2h n GLN 32 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1t2h s ASP 33 N -2.54 6.81 0.00 1.08 1.01 -0.39 -2.83 116.67 119.82 1t2h s ASP 33 Ca 0.27 2.35 0.00 0.00 0.71 0.00 0.00 52.55 55.88 1t2h s ASP 33 Cb 0.19 -2.59 0.00 0.00 1.01 0.00 0.00 42.92 41.53 1t2h s ASP 33 CO 0.41 -0.66 0.00 0.61 0.21 0.00 0.00 175.17 175.74 1t2h n GLY 34 N 3.48 0.69 3.75 0.21 0.00 0.80 -5.00 105.19 109.11 1t2h n GLY 34 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.83 1t2h n GLY 34 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1t2h s VAL 35 N -2.66 3.13 0.24 1.61 -7.23 -1.13 -4.63 120.40 109.73 1t2h s VAL 35 Ca 0.00 0.37 -0.30 0.00 -1.81 0.00 0.00 61.98 60.24 1t2h s VAL 35 Cb 0.00 -2.81 -0.10 0.00 0.56 0.00 0.00 36.38 34.03 1t2h s VAL 35 CO 0.00 -0.48 1.43 -0.69 -0.31 0.00 0.00 175.10 175.05 1t2h s VAL 36 N -2.89 2.71 -0.24 1.32 1.01 -1.26 -1.21 120.40 119.83 1t2h s VAL 36 Ca 0.62 0.60 -0.16 0.00 0.00 0.00 0.00 61.98 63.03 1t2h s VAL 36 Cb -0.18 -3.38 -0.03 0.00 0.00 0.00 0.00 36.38 32.79 1t2h s VAL 36 CO 0.56 0.09 0.43 0.12 0.00 0.00 0.00 175.10 176.30 1t2h s PHE 37 N -0.00 3.29 -0.72 5.22 5.36 -0.10 -4.77 117.98 126.25 1t2h s PHE 37 Ca 0.59 0.55 0.25 0.00 -0.96 0.00 0.00 56.93 57.36 1t2h s PHE 37 Cb -0.41 -2.60 0.57 0.00 -0.34 0.00 0.00 43.02 40.24 1t2h s PHE 37 CO 0.43 -0.17 1.52 1.04 -1.46 0.00 0.00 175.22 176.58 1t2h n GLN 38 N 5.12 0.24 -3.78 10.12 6.02 -1.26 -4.37 117.38 129.46 1t2h n GLN 38 Ca -0.07 0.12 -0.24 0.00 -0.01 0.00 0.00 57.00 56.80 1t2h n GLN 38 Cb 0.51 -1.70 0.03 0.00 1.02 0.00 0.00 30.24 30.09 1t2h n GLN 38 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1t2h n ASN 39 N -2.07 -2.05 0.19 1.08 5.15 -1.26 -4.86 115.26 111.43 1t2h n ASN 39 Ca 0.04 -0.82 0.02 0.00 -0.60 0.00 0.00 54.58 53.23 1t2h n ASN 39 Cb 0.42 -3.93 0.36 0.00 -0.53 0.00 0.00 39.78 36.10 1t2h n ASN 39 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 1t2h h ARG 40 N -1.93 0.01 -0.34 1.20 3.08 -1.99 -1.65 114.38 112.76 1t2h h ARG 40 Ca -0.60 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.44 1t2h h ARG 40 Cb 1.36 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.41 1t2h h ARG 40 CO 0.60 0.37 0.00 0.39 -1.07 0.00 0.00 179.97 180.26 1t2h n GLU 41 N -4.11 2.07 -2.73 0.04 4.71 -1.26 -4.96 120.64 114.41 1t2h n GLU 41 Ca -0.02 -1.63 -0.21 0.00 -0.01 0.00 0.00 57.16 55.29 1t2h n GLU 41 Cb 0.40 -1.42 0.01 0.00 -1.01 0.00 0.00 31.44 29.42 1t2h n GLU 41 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 1t2h n SER 42 N 0.84 -5.69 -0.13 1.62 7.64 -0.62 -4.89 113.62 112.39 1t2h n SER 42 Ca 0.17 -0.13 -0.12 0.00 1.01 0.00 0.00 58.87 59.80 1t2h n SER 42 Cb 0.43 -4.68 -0.02 0.00 -1.01 0.00 0.00 64.21 58.93 1t2h n SER 42 CO 0.00 0.00 0.00 0.58 -3.01 0.00 0.00 175.04 172.61 1t2h h VAL 43 N -0.65 1.28 -3.42 0.44 2.07 -1.93 -3.40 116.25 110.64 1t2h h VAL 43 Ca -0.49 -1.34 -0.48 0.00 0.82 0.00 0.00 66.70 65.21 1t2h h VAL 43 Cb 1.35 1.29 0.04 0.00 -1.52 0.00 0.00 31.29 32.45 1t2h h VAL 43 CO 0.55 0.45 0.08 -0.76 0.02 0.00 0.00 177.57 177.91 1t2h s LEU 44 N -9.10 3.56 0.42 2.57 1.43 -1.26 -0.87 118.68 115.43 1t2h s LEU 44 Ca -0.12 0.75 -0.24 0.00 -1.03 0.00 0.00 54.13 53.49 1t2h s LEU 44 Cb 0.10 -3.65 -0.10 0.00 0.03 0.00 0.00 46.19 42.57 1t2h s LEU 44 CO 0.84 -0.70 1.02 -2.65 0.23 0.00 0.00 176.35 175.10 1t2h n PRO 45 N -2.28 1.37 -2.15 1.29 -0.02 -1.26 -4.88 135.00 127.07 1t2h n PRO 45 Ca 0.01 0.49 -0.42 0.00 -2.02 0.00 0.00 63.50 61.56 1t2h n PRO 45 Cb 0.56 -2.06 -0.03 0.00 -0.02 0.00 0.00 33.50 31.95 1t2h n PRO 45 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1t2h s THR 46 N -1.27 3.31 0.15 3.45 2.01 -1.26 -5.00 115.64 117.02 1t2h s THR 46 Ca 0.63 0.91 -0.04 0.00 0.31 0.00 0.00 61.69 63.50 1t2h s THR 46 Cb -0.55 -3.58 -0.03 0.00 0.01 0.00 0.00 72.50 68.34 1t2h s THR 46 CO 0.57 0.06 0.13 -1.10 -0.69 0.00 0.00 174.62 173.59 1t2h s GLN 47 N 1.38 1.02 0.66 4.92 -1.52 -1.26 -5.14 119.66 119.71 1t2h s GLN 47 Ca 0.65 -1.37 -0.17 0.00 -1.95 0.00 0.00 55.36 52.52 1t2h s GLN 47 Cb -0.37 0.29 -0.02 0.00 -0.22 0.00 0.00 33.01 32.69 1t2h s GLN 47 CO 0.30 -0.32 1.08 0.43 -0.25 0.00 0.00 175.29 176.52 1t2h n SER 48 N -0.14 1.11 -4.70 5.90 7.64 -1.26 -4.90 113.62 117.27 1t2h n SER 48 Ca -0.06 0.77 -0.44 0.00 1.01 0.00 0.00 58.87 60.15 1t2h n SER 48 Cb 0.64 -1.45 -0.03 0.00 -1.01 0.00 0.00 64.21 62.35 1t2h n SER 48 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1t2h n TYR 49 N -2.05 2.54 0.00 1.43 9.36 -1.26 -2.13 117.16 125.04 1t2h n TYR 49 Ca 0.14 0.18 0.00 0.00 3.32 0.00 0.00 57.90 61.54 1t2h n TYR 49 Cb 0.48 -2.60 0.00 0.00 -0.63 0.00 0.00 39.34 36.59 1t2h n TYR 49 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1t2h n GLY 50 N 3.46 0.31 0.30 2.98 0.00 -1.26 -4.95 105.19 106.03 1t2h n GLY 50 Ca 0.15 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.14 1t2h n GLY 50 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1t2h h TYR 51 N 0.00 0.83 -3.21 1.61 5.03 -1.76 -3.44 116.97 116.04 1t2h h TYR 51 Ca 0.00 -0.09 -0.67 0.00 2.58 0.00 0.00 58.73 60.55 1t2h h TYR 51 Cb 0.00 -0.24 -0.12 0.00 1.55 0.00 0.00 36.73 37.92 1t2h h TYR 51 CO 0.00 0.73 -0.60 0.71 -1.32 0.00 0.00 178.16 177.68 1t2h s TYR 52 N -5.12 3.21 0.16 -3.82 2.02 -1.26 -3.66 117.35 108.89 1t2h s TYR 52 Ca -0.10 0.19 0.05 0.00 -0.37 0.00 0.00 57.07 56.85 1t2h s TYR 52 Cb 0.15 -1.75 -0.04 0.00 -0.40 0.00 0.00 41.96 39.92 1t2h s TYR 52 CO 0.80 0.52 -0.12 -1.01 -1.57 0.00 0.00 175.55 174.17 1t2h s HIS 53 N -1.05 1.38 0.09 2.71 3.76 -0.74 -0.92 115.29 120.51 1t2h s HIS 53 Ca 0.18 -0.69 0.06 0.00 -0.15 0.00 0.00 55.06 54.46 1t2h s HIS 53 Cb -0.12 -0.69 -0.03 0.00 1.11 0.00 0.00 32.58 32.86 1t2h s HIS 53 CO 0.08 0.15 -0.15 -1.83 -0.85 0.00 0.00 174.74 172.15 1t2h s GLU 54 N -3.57 0.90 -0.02 1.40 -1.05 -0.35 -0.60 118.70 115.41 1t2h s GLU 54 Ca 0.17 -1.04 -0.02 0.00 -0.15 0.00 0.00 54.97 53.93 1t2h s GLU 54 Cb 0.01 -0.92 0.01 0.00 -0.44 0.00 0.00 34.13 32.78 1t2h s GLU 54 CO 0.02 0.20 0.06 0.71 0.95 0.00 0.00 175.26 177.20 1t2h s TYR 55 N -1.43 -0.06 0.26 4.83 1.51 -0.05 -0.14 117.35 122.28 1t2h s TYR 55 Ca 0.01 0.14 -0.30 0.00 -1.01 0.00 0.00 57.07 55.92 1t2h s TYR 55 Cb -0.09 0.02 -0.10 0.00 -0.11 0.00 0.00 41.96 41.68 1t2h s TYR 55 CO 0.03 -0.04 1.36 0.99 -1.11 0.00 0.00 175.55 176.78 1t2h s THR 56 N -0.01 2.82 -0.35 -0.71 2.01 -1.26 -1.12 115.64 117.01 1t2h s THR 56 Ca -0.00 0.73 -0.10 0.00 0.31 0.00 0.00 61.69 62.62 1t2h s THR 56 Cb -0.01 -3.46 0.02 0.00 0.01 0.00 0.00 72.50 69.06 1t2h s THR 56 CO 0.00 0.13 0.17 -0.69 -0.69 0.00 0.00 174.62 173.54 1t2h s VAL 57 N -0.36 4.43 0.30 3.82 1.01 -0.54 -4.78 120.40 124.27 1t2h s VAL 57 Ca 0.55 -0.77 -0.30 0.00 0.00 0.00 0.00 61.98 61.46 1t2h s VAL 57 Cb -0.40 -3.41 -0.12 0.00 0.00 0.00 0.00 36.38 32.46 1t2h s VAL 57 CO 0.45 -0.12 1.56 -0.38 0.00 0.00 0.00 175.10 176.61 1t2h n ILE 58 N 4.96 1.16 -3.57 2.22 5.41 -1.26 -4.42 119.36 123.86 1t2h n ILE 58 Ca -0.13 -0.29 -0.41 0.00 1.00 0.00 0.00 62.75 62.92 1t2h n ILE 58 Cb 0.47 -1.91 -0.10 0.00 -0.71 0.00 0.00 39.64 37.39 1t2h n ILE 58 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 176.55 175.66 1t2h s THR 59 N -0.17 4.49 0.27 1.39 2.01 -1.26 -4.77 115.64 117.60 1t2h s THR 59 Ca 0.63 -1.20 -0.30 0.00 0.31 0.00 0.00 61.69 61.12 1t2h s THR 59 Cb -0.51 -3.67 -0.13 0.00 0.01 0.00 0.00 72.50 68.20 1t2h s THR 59 CO 0.51 -0.45 1.35 -2.65 -0.69 0.00 0.00 174.62 172.69 1t2h n PRO 60 N 4.99 2.01 0.00 4.92 -0.02 -1.26 -1.87 135.00 143.76 1t2h n PRO 60 Ca -0.11 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 1t2h n PRO 60 Cb 0.44 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.59 1t2h n PRO 60 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1t2h n GLY 61 N 1.72 3.25 3.74 -1.23 0.00 -1.26 -5.03 105.19 106.39 1t2h n GLY 61 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1t2h n GLY 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1t2h s ALA 62 N -2.01 3.45 -0.76 4.61 0.00 -0.78 -4.93 121.76 121.34 1t2h s ALA 62 Ca 0.00 0.98 0.26 0.00 0.00 0.00 0.00 51.96 53.20 1t2h s ALA 62 Cb 0.00 -3.42 0.76 0.00 0.00 0.00 0.00 23.12 20.46 1t2h s ALA 62 CO 0.00 -0.39 1.69 2.89 0.00 0.00 0.00 175.76 179.95 1t2h n ARG 63 N 2.28 0.23 -2.53 0.00 1.85 -1.26 -4.83 116.66 112.40 1t2h n ARG 63 Ca 0.04 0.16 -0.12 0.00 -1.00 0.00 0.00 57.85 56.92 1t2h n ARG 63 Cb 0.44 -1.73 0.00 0.00 -1.05 0.00 0.00 32.46 30.12 1t2h n ARG 63 CO 0.00 0.00 0.00 0.25 -0.01 0.00 0.00 177.63 177.87 1t2h n THR 64 N -2.12 0.00 0.45 8.89 -2.24 -1.26 -4.99 114.28 113.01 1t2h n THR 64 Ca 0.05 -1.03 0.06 0.00 -2.27 0.00 0.00 64.05 60.86 1t2h n THR 64 Cb 0.42 -0.34 0.27 0.00 -2.10 0.00 0.00 70.33 68.58 1t2h n THR 64 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1t2h n ARG 65 N -1.18 0.04 0.00 -0.78 1.74 -1.26 -4.90 116.66 110.31 1t2h n ARG 65 Ca 0.00 0.27 0.00 0.00 -0.77 0.00 0.00 57.85 57.35 1t2h n ARG 65 Cb 0.30 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.24 1t2h n ARG 65 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1t2h n GLY 66 N -0.26 -1.53 0.18 -0.13 0.00 -1.26 -4.55 105.19 97.64 1t2h n GLY 66 Ca 0.03 -1.31 0.02 0.00 0.00 0.00 0.00 46.02 44.76 1t2h n GLY 66 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1t2h n THR 67 N -0.09 0.73 -4.04 2.61 -2.24 -1.26 -4.91 114.28 105.08 1t2h n THR 67 Ca 0.00 -0.87 -0.35 0.00 -2.27 0.00 0.00 64.05 60.57 1t2h n THR 67 Cb 0.00 0.65 -0.10 0.00 -2.10 0.00 0.00 70.33 68.79 1t2h n THR 67 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1t2h s ARG 68 N -0.81 3.89 0.05 -0.78 0.52 -1.26 -0.80 118.95 119.75 1t2h s ARG 68 Ca 0.06 -0.35 -0.10 0.00 -0.52 0.00 0.00 55.73 54.83 1t2h s ARG 68 Cb 0.03 -3.18 0.00 0.00 0.52 0.00 0.00 34.95 32.33 1t2h s ARG 68 CO 0.05 0.32 0.20 1.03 0.02 0.00 0.00 175.30 176.92 1t2h s ARG 69 N 0.23 0.72 -0.15 3.54 1.81 -0.21 -1.47 118.95 123.43 1t2h s ARG 69 Ca 0.04 -0.66 -0.03 0.00 -1.72 0.00 0.00 55.73 53.36 1t2h s ARG 69 Cb -0.12 0.30 -0.02 0.00 -0.45 0.00 0.00 34.95 34.65 1t2h s ARG 69 CO 0.00 -0.21 -0.06 0.42 -0.68 0.00 0.00 175.30 174.78 1t2h s ILE 70 N -2.72 3.71 -0.19 1.52 1.01 -0.28 -1.58 121.20 122.66 1t2h s ILE 70 Ca -0.04 -0.42 -0.06 0.00 0.00 0.00 0.00 60.65 60.13 1t2h s ILE 70 Cb -0.00 -2.61 -0.03 0.00 0.01 0.00 0.00 42.46 39.82 1t2h s ILE 70 CO -0.05 0.50 0.03 -0.63 0.00 0.00 0.00 174.94 174.79 1t2h s ILE 71 N 0.37 4.32 0.08 2.92 1.09 -0.04 -0.87 121.20 129.07 1t2h s ILE 71 Ca -0.05 -0.19 -0.09 0.00 -1.10 0.00 0.00 60.65 59.21 1t2h s ILE 71 Cb -0.15 -2.95 -0.06 0.00 -1.06 0.00 0.00 42.46 38.25 1t2h s ILE 71 CO 0.03 0.44 0.38 0.42 -0.10 0.00 0.00 174.94 176.11 1t2h s THR 72 N 0.75 5.13 0.53 2.92 -4.23 0.23 -0.32 115.64 120.66 1t2h s THR 72 Ca 0.02 0.37 0.07 0.00 -1.18 0.00 0.00 61.69 60.96 1t2h s THR 72 Cb -0.14 -3.63 0.04 0.00 1.34 0.00 0.00 72.50 70.11 1t2h s THR 72 CO 0.02 0.27 0.48 -0.83 -0.54 0.00 0.00 174.62 174.03 1t2h s GLY 73 N -1.82 2.20 0.39 3.99 0.00 0.14 -1.80 107.32 110.42 1t2h s GLY 73 Ca 0.33 -1.54 0.23 0.00 0.00 0.00 0.00 44.72 43.75 1t2h s GLY 73 CO 0.18 -1.86 1.58 0.83 0.00 0.00 0.00 173.10 173.84 1t2h h GLU 74 N 0.66 0.00 -7.34 2.90 5.08 -1.84 -3.42 114.58 110.62 1t2h h GLU 74 Ca -0.36 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 57.49 1t2h h GLU 74 Cb 1.29 0.00 0.08 0.00 0.50 0.00 0.00 28.75 30.63 1t2h h GLU 74 CO 0.54 0.00 0.38 0.00 -1.00 0.00 0.00 179.01 178.93 1t2h s ALA 75 N -3.21 2.80 0.18 3.43 0.00 -1.26 -4.95 121.76 118.76 1t2h s ALA 75 Ca 0.07 0.05 -0.32 0.00 0.00 0.00 0.00 51.96 51.76 1t2h s ALA 75 Cb 0.06 -3.15 -0.11 0.00 0.00 0.00 0.00 23.12 19.92 1t2h s ALA 75 CO 0.67 -1.06 1.74 0.99 0.00 0.00 0.00 175.76 178.11 1t2h s THR 76 N -3.06 2.20 -2.11 0.00 2.01 -1.26 -1.70 115.64 111.72 1t2h s THR 76 Ca 0.57 0.05 0.00 0.00 0.31 0.00 0.00 61.69 62.62 1t2h s THR 76 Cb -0.13 -3.03 0.00 0.00 0.01 0.00 0.00 72.50 69.35 1t2h s THR 76 CO 0.54 0.00 0.00 0.00 -0.69 0.00 0.00 174.62 174.47 1t2h n GLN 77 N 4.47 -1.52 -2.77 4.92 1.13 -1.26 -4.90 117.38 117.45 1t2h n GLN 77 Ca 0.16 1.18 -0.43 0.00 -1.94 0.00 0.00 57.00 55.98 1t2h n GLN 77 Cb 0.36 -5.64 -0.02 0.00 0.11 0.00 0.00 30.24 25.05 1t2h n GLN 77 CO 0.00 0.00 0.00 -2.00 -1.44 0.00 0.00 177.06 173.62 1t2h s GLU 78 N -4.12 3.70 -0.05 -1.09 2.12 -0.69 -4.87 118.70 113.70 1t2h s GLU 78 Ca 0.00 -1.67 0.01 0.00 0.36 0.00 0.00 54.97 53.67 1t2h s GLU 78 Cb 0.00 -5.15 0.02 0.00 0.26 0.00 0.00 34.13 29.26 1t2h s GLU 78 CO 0.00 -1.97 -0.05 -0.51 -0.54 0.00 0.00 175.26 172.19 1t2h s ASP 79 N 4.05 1.22 -0.05 -1.70 1.01 -1.26 -0.69 116.67 119.25 1t2h s ASP 79 Ca 0.41 -0.16 0.04 0.00 0.71 0.00 0.00 52.55 53.55 1t2h s ASP 79 Cb -0.02 -0.53 -0.02 0.00 1.01 0.00 0.00 42.92 43.36 1t2h s ASP 79 CO -0.07 -0.06 -0.17 -0.31 0.21 0.00 0.00 175.17 174.78 1t2h s TYR 80 N 1.03 2.63 -0.07 4.23 2.02 0.56 -0.99 117.35 126.77 1t2h s TYR 80 Ca -0.09 -0.28 -0.15 0.00 -0.37 0.00 0.00 57.07 56.19 1t2h s TYR 80 Cb -0.14 -1.62 -0.05 0.00 -0.40 0.00 0.00 41.96 39.75 1t2h s TYR 80 CO -0.00 0.09 0.37 -0.46 -1.57 0.00 0.00 175.55 173.98 1t2h s TRP 81 N -0.59 3.62 -0.04 2.71 -0.11 0.48 -0.86 118.94 124.16 1t2h s TRP 81 Ca 0.09 0.85 0.03 0.00 1.22 0.00 0.00 56.10 58.29 1t2h s TRP 81 Cb -0.11 -2.32 0.00 0.00 -1.50 0.00 0.00 33.47 29.54 1t2h s TRP 81 CO 0.01 0.48 -0.13 -0.08 -4.62 0.00 0.00 176.95 172.61 1t2h s THR 82 N -0.43 1.11 -2.03 5.86 -1.32 -0.62 -0.95 115.64 117.26 1t2h s THR 82 Ca 0.22 -0.53 0.16 0.00 -1.21 0.00 0.00 61.69 60.33 1t2h s THR 82 Cb -0.15 -0.97 0.13 0.00 -1.51 0.00 0.00 72.50 69.99 1t2h s THR 82 CO 0.10 0.33 1.02 0.61 -2.21 0.00 0.00 174.62 174.47 1t2h n GLY 83 N 3.32 0.20 2.46 6.08 0.00 -1.26 -1.04 105.19 114.95 1t2h n GLY 83 Ca -0.19 -0.47 -0.12 0.00 0.00 0.00 0.00 46.02 45.25 1t2h n GLY 83 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1t2h n ASP 84 N 0.91 3.14 -3.57 1.61 5.68 -1.09 -4.39 116.55 118.84 1t2h n ASP 84 Ca 0.10 -2.85 -0.20 0.00 -0.50 0.00 0.00 54.79 51.33 1t2h n ASP 84 Cb 0.41 -0.42 0.05 0.00 -1.14 0.00 0.00 41.12 40.02 1t2h n ASP 84 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 1t2h n HIS 85 N -0.63 -2.05 -0.98 2.11 -0.00 0.02 -2.48 115.22 111.20 1t2h n HIS 85 Ca 0.24 0.84 0.00 0.00 -0.00 0.00 0.00 57.72 58.80 1t2h n HIS 85 Cb 0.87 -4.49 0.00 0.00 -0.00 0.00 0.00 29.99 26.38 1t2h n HIS 85 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 1t2h n TYR 86 N -4.11 0.00 -0.04 1.57 4.01 -1.26 -4.90 117.16 112.43 1t2h n TYR 86 Ca -0.26 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.33 1t2h n TYR 86 Cb 0.66 -0.45 -0.08 0.00 -0.31 0.00 0.00 39.34 39.17 1t2h n TYR 86 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1t2h h ALA 87 N 0.00 0.23 -2.47 -0.72 0.00 -1.89 -3.46 119.26 110.95 1t2h h ALA 87 Ca 0.00 -0.49 -0.29 0.00 0.00 0.00 0.00 54.91 54.13 1t2h h ALA 87 Cb 0.20 -0.02 -0.16 0.00 0.00 0.00 0.00 17.79 17.81 1t2h h ALA 87 CO 0.00 0.39 -0.72 0.95 0.00 0.00 0.00 179.25 179.87 1t2h s THR 88 N -3.78 0.89 0.02 0.00 -4.23 -1.26 -5.01 115.64 102.28 1t2h s THR 88 Ca -0.13 -1.81 0.01 0.00 -1.18 0.00 0.00 61.69 58.58 1t2h s THR 88 Cb 0.06 -1.55 -0.02 0.00 1.34 0.00 0.00 72.50 72.33 1t2h s THR 88 CO 0.83 -0.70 -0.04 -0.36 -0.54 0.00 0.00 174.62 173.81 1t2h s PHE 89 N -2.99 0.36 0.04 3.99 0.08 -1.26 -4.40 117.98 113.79 1t2h s PHE 89 Ca 0.09 -0.45 0.07 0.00 0.12 0.00 0.00 56.93 56.77 1t2h s PHE 89 Cb 0.01 -0.24 -0.02 0.00 -0.57 0.00 0.00 43.02 42.20 1t2h s PHE 89 CO -0.01 -0.13 -0.21 -1.12 -0.10 0.00 0.00 175.22 173.64 1t2h s SER 90 N -1.30 2.55 0.18 1.36 0.01 -0.13 0.60 113.70 116.96 1t2h s SER 90 Ca -0.12 -0.51 -0.30 0.00 1.31 0.00 0.00 55.95 56.33 1t2h s SER 90 Cb -0.09 -0.22 -0.08 0.00 0.21 0.00 0.00 66.02 65.84 1t2h s SER 90 CO -0.00 0.18 1.24 -0.22 0.41 0.00 0.00 173.24 174.85 1t2h s LEU 91 N -1.09 4.43 -0.10 2.44 2.96 -0.38 -0.38 118.68 126.56 1t2h s LEU 91 Ca 0.08 2.28 -0.22 0.00 -0.22 0.00 0.00 54.13 56.05 1t2h s LEU 91 Cb -0.09 -3.60 -0.04 0.00 0.50 0.00 0.00 46.19 42.96 1t2h s LEU 91 CO 0.01 -0.44 0.64 -0.63 -1.32 0.00 0.00 176.35 174.61 1t2h s ILE 92 N 0.14 5.07 -0.46 6.68 1.01 -0.16 -0.65 121.20 132.84 1t2h s ILE 92 Ca 0.55 1.29 -0.14 0.00 0.00 0.00 0.00 60.65 62.35 1t2h s ILE 92 Cb -0.34 -3.97 0.07 0.00 0.01 0.00 0.00 42.46 38.23 1t2h s ILE 92 CO 0.36 0.24 0.36 -0.62 0.00 0.00 0.00 174.94 175.28 1t2h s ASP 93 N 0.83 6.03 0.00 3.58 -1.08 0.20 -4.76 116.67 121.46 1t2h s ASP 93 Ca 0.33 -1.34 0.26 0.00 -0.52 0.00 0.00 52.55 51.28 1t2h s ASP 93 Cb -0.17 -2.14 1.40 0.00 -1.46 0.00 0.00 42.92 40.56 1t2h s ASP 93 CO 0.15 -0.61 1.90 0.00 0.52 0.00 0.00 175.17 177.13 1t2h n GLN 94 N 5.13 0.51 -0.07 4.34 6.02 -1.26 -1.12 117.38 130.94 1t2h n GLN 94 Ca -0.12 0.03 0.12 0.00 -0.01 0.00 0.00 57.00 57.02 1t2h n GLN 94 Cb 0.44 -1.50 0.27 0.00 1.02 0.00 0.00 30.24 30.47 1t2h n GLN 94 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1t2h n THR 95 N -1.20 0.19 -0.94 5.09 -2.24 -1.26 -4.84 114.28 109.08 1t2h n THR 95 Ca 0.15 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.44 1t2h n THR 95 Cb 0.17 0.93 0.00 0.00 -2.10 0.00 0.00 70.33 69.33 1t2h n THR 95 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50