#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 5.38 -1.30 2.53 1.01 -1.26 -4.63 120.40 122.13 1t2h s VAL 2 Ca 0.00 0.33 -0.10 0.00 0.00 0.00 0.00 61.98 62.21 1t2h s VAL 2 Cb 0.00 -3.51 0.15 0.00 0.00 0.00 0.00 36.38 33.02 1t2h s VAL 2 CO 0.00 0.48 1.94 -1.20 0.00 0.00 0.00 175.10 176.32 1t2h n SER 3 N 3.03 5.07 -0.22 3.32 7.64 0.92 -4.97 113.62 128.41 1t2h n SER 3 Ca -0.16 -3.08 0.00 0.00 1.01 0.00 0.00 58.87 56.64 1t2h n SER 3 Cb 0.53 -1.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.23 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 2.89 0.01 3.62 0.23 0.00 -1.26 -4.45 105.19 106.23 1t2h n GLY 4 Ca 0.42 -0.97 -0.25 0.00 0.00 0.00 0.00 46.02 45.22 1t2h n GLY 4 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1t2h s THR 5 N 0.00 3.40 -0.04 2.61 -4.23 -1.26 -0.97 115.64 115.15 1t2h s THR 5 Ca 0.00 -1.74 -0.03 0.00 -1.18 0.00 0.00 61.69 58.75 1t2h s THR 5 Cb 0.00 -2.75 0.02 0.00 1.34 0.00 0.00 72.50 71.11 1t2h s THR 5 CO 0.00 -0.23 0.09 0.54 -0.54 0.00 0.00 174.62 174.48 1t2h s VAL 6 N -2.00 -0.02 0.37 2.29 0.11 0.35 -4.86 120.40 116.64 1t2h s VAL 6 Ca 0.28 0.08 -0.27 0.00 -2.93 0.00 0.00 61.98 59.14 1t2h s VAL 6 Cb -0.08 -0.15 -0.09 0.00 -1.53 0.00 0.00 36.38 34.53 1t2h s VAL 6 CO 0.18 0.03 1.29 0.00 -3.33 0.00 0.00 175.10 173.27 1t2h h LEU 8 N 2.97 0.75 -1.40 0.00 5.85 -0.73 -0.46 115.31 122.28 1t2h h LEU 8 Ca -0.49 0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.29 1t2h h LEU 8 Cb 1.24 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.19 1t2h h LEU 8 CO 0.64 0.38 0.00 0.77 -0.34 0.00 0.00 178.44 179.88 1t2h h SER 9 N 0.83 0.00 0.24 1.25 4.64 -1.68 -1.75 113.55 117.08 1t2h h SER 9 Ca 0.47 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.79 1t2h h SER 9 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.62 1t2h h SER 9 CO -0.29 0.00 -0.18 0.00 -0.87 0.00 0.00 176.83 175.49 1t2h n ALA 10 N -1.90 2.92 -2.53 5.18 0.00 -0.18 -4.90 120.51 119.10 1t2h n ALA 10 Ca 0.00 -0.36 -0.20 0.00 0.00 0.00 0.00 53.44 52.87 1t2h n ALA 10 Cb 0.18 -1.20 -0.00 0.00 0.00 0.00 0.00 19.45 18.42 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 -2.43 3.97 0.61 0.00 1.43 -0.66 -5.00 118.68 116.59 1t2h s LEU 11 Ca 0.27 -0.03 -0.18 0.00 -1.03 0.00 0.00 54.13 53.16 1t2h s LEU 11 Cb 0.20 -2.87 -0.04 0.00 0.03 0.00 0.00 46.19 43.50 1t2h s LEU 11 CO 0.48 -0.42 0.99 -2.65 0.23 0.00 0.00 176.35 174.98 1t2h n PRO 12 N -1.69 0.90 0.30 1.29 -0.02 -1.26 -4.85 135.00 129.65 1t2h n PRO 12 Ca -0.01 0.35 0.16 0.00 -2.02 0.00 0.00 63.50 61.98 1t2h n PRO 12 Cb 0.58 -2.20 0.92 0.00 -0.02 0.00 0.00 33.50 32.78 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 0.46 0.00 0.00 0.52 0.13 -1.95 -0.83 132.00 130.33 1t2h h PRO 13 Ca -0.49 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.62 1t2h h PRO 13 Cb 1.36 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.49 1t2h h PRO 13 CO 0.51 0.04 -0.09 0.93 -0.23 0.00 0.00 178.00 179.16 1t2h h GLU 14 N 0.00 0.00 -0.58 0.86 3.07 -1.89 -1.50 114.58 114.54 1t2h h GLU 14 Ca -0.00 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 1t2h h GLU 14 Cb 0.15 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.03 1t2h h GLU 14 CO 0.01 0.09 0.24 0.00 -1.40 0.00 0.00 179.01 177.95 1t2h h ALA 15 N 1.91 0.75 -0.70 3.43 0.00 -1.48 -0.49 119.26 122.68 1t2h h ALA 15 Ca -0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 1t2h h ALA 15 Cb 0.27 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1t2h h ALA 15 CO 0.01 0.35 0.41 1.15 0.00 0.00 0.00 179.25 181.17 1t2h h THR 16 N 0.80 1.21 -0.29 0.00 2.02 -1.42 -1.52 112.91 113.70 1t2h h THR 16 Ca 0.20 -0.48 0.02 0.00 0.77 0.00 0.00 66.41 66.91 1t2h h THR 16 Cb 0.18 0.26 -0.02 0.00 -1.74 0.00 0.00 68.15 66.82 1t2h h THR 16 CO -0.02 0.22 0.14 0.44 0.37 0.00 0.00 175.52 176.68 1t2h h ASP 17 N 0.96 0.21 -0.55 4.18 3.32 -1.05 -0.75 116.42 122.75 1t2h h ASP 17 Ca 0.25 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.31 1t2h h ASP 17 Cb -0.01 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 39.49 1t2h h ASP 17 CO -0.04 0.16 0.31 0.74 -1.72 0.00 0.00 179.24 178.69 1t2h h THR 18 N 0.30 1.18 -0.58 0.35 2.02 -0.88 -1.47 112.91 113.83 1t2h h THR 18 Ca 0.12 -0.42 -0.03 0.00 0.77 0.00 0.00 66.41 66.85 1t2h h THR 18 Cb 0.04 0.47 -0.03 0.00 -1.74 0.00 0.00 68.15 66.89 1t2h h THR 18 CO -0.08 0.18 0.25 -0.07 0.37 0.00 0.00 175.52 176.17 1t2h h LEU 19 N 0.73 0.75 -0.76 2.58 3.38 -1.02 -0.34 115.31 120.63 1t2h h LEU 19 Ca 0.19 -0.08 -0.05 0.00 0.09 0.00 0.00 57.88 58.03 1t2h h LEU 19 Cb 0.02 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.55 1t2h h LEU 19 CO -0.03 0.66 0.28 0.78 0.09 0.00 0.00 178.44 180.21 1t2h h ASN 20 N 0.82 1.06 -0.50 -0.43 2.35 -0.57 -0.68 115.58 117.63 1t2h h ASN 20 Ca 0.20 -0.19 -0.10 0.00 -0.55 0.00 0.00 56.30 55.66 1t2h h ASN 20 Cb 0.13 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.20 1t2h h ASN 20 CO -0.02 0.96 -0.08 -0.07 -1.65 0.00 0.00 177.43 176.58 1t2h h LEU 21 N 1.10 0.96 -0.85 1.61 3.38 -0.69 -2.44 115.31 118.39 1t2h h LEU 21 Ca 0.25 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1t2h h LEU 21 Cb 0.25 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 1t2h h LEU 21 CO -0.02 1.06 0.50 0.40 0.09 0.00 0.00 178.44 180.48 1t2h h ILE 22 N 0.88 1.24 -0.07 1.22 2.04 -0.75 0.36 117.51 122.43 1t2h h ILE 22 Ca 0.15 -0.54 -0.02 0.00 1.00 0.00 0.00 64.86 65.44 1t2h h ILE 22 Cb 0.62 0.06 -0.01 0.00 -0.74 0.00 0.00 36.82 36.75 1t2h h ILE 22 CO 0.04 0.26 -0.06 0.00 0.00 0.00 0.00 178.15 178.39 1t2h h ALA 23 N 1.27 1.78 -0.41 1.87 0.00 -0.79 -1.67 119.26 121.31 1t2h h ALA 23 Ca 0.30 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1t2h h ALA 23 Cb -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1t2h h ALA 23 CO -0.06 0.17 0.00 -1.13 0.00 0.00 0.00 179.25 178.23 1t2h n SER 24 N -4.41 2.51 -4.19 0.00 3.41 -0.76 -4.93 113.62 105.25 1t2h n SER 24 Ca -0.02 -1.94 -0.30 0.00 -0.26 0.00 0.00 58.87 56.35 1t2h n SER 24 Cb 0.17 -0.27 -0.06 0.00 -0.26 0.00 0.00 64.21 63.79 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 0.87 -0.06 0.00 4.04 4.64 -0.63 -4.61 116.55 120.80 1t2h n ASP 25 Ca 0.17 -1.15 0.00 0.00 -1.38 0.00 0.00 54.79 52.43 1t2h n ASP 25 Cb 0.42 -2.25 0.00 0.00 -1.04 0.00 0.00 41.12 38.25 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 -2.16 0.63 3.69 0.27 0.00 0.04 -4.85 105.19 102.82 1t2h n GLY 26 Ca -0.26 -0.80 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 1t2h n GLY 26 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1t2h s PRO 27 N 0.00 1.27 0.33 1.61 0.04 -1.26 -5.03 135.00 131.96 1t2h s PRO 27 Ca 0.00 1.54 0.08 0.00 0.04 0.00 0.00 61.00 62.66 1t2h s PRO 27 Cb 0.00 -1.76 -0.04 0.00 0.04 0.00 0.00 34.50 32.75 1t2h s PRO 27 CO 0.00 -2.44 0.19 -0.06 0.04 0.00 0.00 177.00 174.73 1t2h s PHE 28 N -2.60 2.81 0.27 0.56 0.40 -1.26 -5.01 117.98 113.15 1t2h s PHE 28 Ca 0.67 -0.32 0.36 0.00 -0.60 0.00 0.00 56.93 57.05 1t2h s PHE 28 Cb -0.23 -1.65 1.66 0.00 0.51 0.00 0.00 43.02 43.32 1t2h s PHE 28 CO 0.56 0.32 2.09 -1.35 0.70 0.00 0.00 175.22 177.54 1t2h h PRO 29 N 1.45 0.00 -5.31 0.24 0.11 -1.99 -3.43 132.00 123.08 1t2h h PRO 29 Ca -0.44 0.00 -0.52 0.00 0.11 0.00 0.00 66.00 65.14 1t2h h PRO 29 Cb 1.25 0.00 -0.30 0.00 0.11 0.00 0.00 31.00 32.06 1t2h h PRO 29 CO 0.61 0.01 -0.82 0.71 -0.21 0.00 0.00 178.00 178.29 1t2h s TYR 30 N -3.82 1.48 0.38 0.65 2.02 -1.26 -5.04 117.35 111.76 1t2h s TYR 30 Ca -0.01 -0.35 0.23 0.00 -0.37 0.00 0.00 57.07 56.58 1t2h s TYR 30 Cb 0.10 -0.98 1.23 0.00 -0.40 0.00 0.00 41.96 41.91 1t2h s TYR 30 CO 0.51 -0.09 2.00 0.66 -1.57 0.00 0.00 175.55 177.06 1t2h h SER 31 N 6.02 0.00 0.62 2.29 4.64 -2.04 -1.43 113.55 123.65 1t2h h SER 31 Ca -0.34 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.98 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 0.48 0.18 -0.05 0.00 -0.87 0.00 0.00 176.83 176.57 1t2h n GLN 32 N -3.75 0.37 -1.69 4.77 1.13 -1.26 -4.79 117.38 112.15 1t2h n GLN 32 Ca -0.02 -0.05 -0.42 0.00 -1.94 0.00 0.00 57.00 54.57 1t2h n GLN 32 Cb 0.29 -1.50 -0.03 0.00 0.11 0.00 0.00 30.24 29.11 1t2h n GLN 32 CO 0.00 0.00 0.00 -0.25 -1.44 0.00 0.00 177.06 175.37 1t2h n ASP 33 N -1.28 4.04 0.00 1.08 10.43 -0.54 -1.96 116.55 128.32 1t2h n ASP 33 Ca 0.12 0.99 0.00 0.00 2.57 0.00 0.00 54.79 58.47 1t2h n ASP 33 Cb 0.27 -1.54 0.00 0.00 1.84 0.00 0.00 41.12 41.69 1t2h n ASP 33 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 1t2h n GLY 34 N 4.24 0.54 3.74 0.44 0.00 -0.83 -4.97 105.19 108.34 1t2h n GLY 34 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.00 2.72 0.35 1.61 -7.23 -0.83 -4.76 120.40 110.26 1t2h s VAL 35 Ca 0.00 0.31 -0.28 0.00 -1.81 0.00 0.00 61.98 60.20 1t2h s VAL 35 Cb 0.00 -2.77 -0.11 0.00 0.56 0.00 0.00 36.38 34.06 1t2h s VAL 35 CO 0.00 -0.23 1.48 0.52 -0.31 0.00 0.00 175.10 176.55 1t2h n VAL 36 N -2.98 1.78 -3.73 1.32 0.31 -1.26 -2.12 118.33 111.65 1t2h n VAL 36 Ca 0.12 -0.44 -0.37 0.00 -0.01 0.00 0.00 64.34 63.64 1t2h n VAL 36 Cb 0.51 -1.90 -0.11 0.00 -0.91 0.00 0.00 33.84 31.44 1t2h n VAL 36 CO 0.00 0.00 0.00 0.12 -1.32 0.00 0.00 176.83 175.63 1t2h s PHE 37 N -0.86 3.23 -0.26 3.52 2.19 0.76 -4.71 117.98 121.84 1t2h s PHE 37 Ca 0.56 0.02 0.27 0.00 0.33 0.00 0.00 56.93 58.11 1t2h s PHE 37 Cb -0.50 -2.26 0.70 0.00 -1.31 0.00 0.00 43.02 39.65 1t2h s PHE 37 CO 0.60 -0.07 1.74 1.96 1.83 0.00 0.00 175.22 181.28 1t2h h GLN 38 N 7.76 0.00 -6.25 10.12 4.20 -1.95 -3.38 115.11 125.61 1t2h h GLN 38 Ca -0.37 0.00 -0.46 0.00 0.06 0.00 0.00 58.65 57.88 1t2h h GLN 38 Cb 1.18 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.95 1t2h h GLN 38 CO 0.62 0.00 -0.82 -1.71 -0.67 0.00 0.00 178.83 176.25 1t2h n ASN 39 N -3.09 -2.31 -0.08 1.46 5.15 -1.26 -4.85 115.26 110.28 1t2h n ASN 39 Ca 0.03 -0.84 0.05 0.00 -0.60 0.00 0.00 54.58 53.22 1t2h n ASN 39 Cb 0.45 -3.79 0.40 0.00 -0.53 0.00 0.00 39.78 36.30 1t2h n ASN 39 CO 0.00 0.00 0.00 -0.09 1.40 0.00 0.00 177.26 178.57 1t2h h ARG 40 N -1.92 0.62 -0.01 1.20 2.43 -2.00 -1.38 114.38 113.32 1t2h h ARG 40 Ca -0.60 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 58.53 1t2h h ARG 40 Cb 1.37 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 30.78 1t2h h ARG 40 CO 0.62 0.41 -0.03 0.39 -1.51 0.00 0.00 179.97 179.85 1t2h n GLU 41 N -4.47 1.60 -3.02 0.20 4.71 -1.26 -4.96 120.64 113.44 1t2h n GLU 41 Ca 0.07 -0.95 -0.22 0.00 -0.01 0.00 0.00 57.16 56.05 1t2h n GLU 41 Cb 0.14 -1.48 0.02 0.00 -1.01 0.00 0.00 31.44 29.11 1t2h n GLU 41 CO 0.00 0.00 0.00 0.45 0.09 0.00 0.00 177.13 177.67 1t2h n SER 42 N 0.13 -5.49 -0.17 1.62 2.88 -0.52 -4.90 113.62 107.16 1t2h n SER 42 Ca 0.18 -0.27 -0.10 0.00 -1.33 0.00 0.00 58.87 57.35 1t2h n SER 42 Cb 0.36 -4.47 0.00 0.00 -0.75 0.00 0.00 64.21 59.35 1t2h n SER 42 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 1t2h h VAL 43 N -1.14 1.26 -3.28 2.46 2.07 -1.92 -3.39 116.25 112.31 1t2h h VAL 43 Ca -0.50 -1.11 -0.47 0.00 0.82 0.00 0.00 66.70 65.45 1t2h h VAL 43 Cb 1.34 0.98 0.05 0.00 -1.52 0.00 0.00 31.29 32.14 1t2h h VAL 43 CO 0.55 0.39 0.07 -0.76 0.02 0.00 0.00 177.57 177.85 1t2h s LEU 44 N -9.35 3.36 0.48 2.57 1.43 -1.26 -0.29 118.68 115.61 1t2h s LEU 44 Ca -0.12 0.51 -0.23 0.00 -1.03 0.00 0.00 54.13 53.26 1t2h s LEU 44 Cb 0.12 -3.36 -0.08 0.00 0.03 0.00 0.00 46.19 42.90 1t2h s LEU 44 CO 0.83 -0.97 1.17 -2.65 0.23 0.00 0.00 176.35 174.97 1t2h n PRO 45 N -2.41 1.57 -1.78 1.29 -0.02 -1.26 -4.87 135.00 127.51 1t2h n PRO 45 Ca 0.04 0.57 -0.42 0.00 -2.02 0.00 0.00 63.50 61.67 1t2h n PRO 45 Cb 0.58 -2.30 -0.03 0.00 -0.02 0.00 0.00 33.50 31.72 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 -1.29 2.51 0.16 3.45 2.01 -1.26 -4.98 115.64 116.24 1t2h s THR 46 Ca 0.66 0.17 -0.06 0.00 0.31 0.00 0.00 61.69 62.77 1t2h s THR 46 Cb -0.48 -3.11 -0.02 0.00 0.01 0.00 0.00 72.50 68.90 1t2h s THR 46 CO 0.54 0.00 0.21 -1.10 -0.69 0.00 0.00 174.62 173.59 1t2h s GLN 47 N 2.13 1.11 0.68 4.92 -1.52 -1.26 -5.16 119.66 120.56 1t2h s GLN 47 Ca 0.77 -1.29 -0.11 0.00 -1.95 0.00 0.00 55.36 52.78 1t2h s GLN 47 Cb -0.46 0.33 -0.00 0.00 -0.22 0.00 0.00 33.01 32.66 1t2h s GLN 47 CO 0.34 -0.38 1.06 -1.54 -0.25 0.00 0.00 175.29 174.52 1t2h s SER 48 N -3.01 5.66 0.16 5.90 1.04 -1.26 -4.93 113.70 117.27 1t2h s SER 48 Ca 0.21 1.39 -0.34 0.00 0.48 0.00 0.00 55.95 57.70 1t2h s SER 48 Cb 0.05 -2.31 -0.14 0.00 0.10 0.00 0.00 66.02 63.72 1t2h s SER 48 CO 0.02 -1.24 1.61 0.00 0.98 0.00 0.00 173.24 174.61 1t2h n TYR 49 N -2.98 2.34 0.00 5.02 4.19 -1.26 -1.81 117.16 122.66 1t2h n TYR 49 Ca 0.07 0.23 0.00 0.00 3.31 0.00 0.00 57.90 61.51 1t2h n TYR 49 Cb 0.55 -2.57 0.00 0.00 0.49 0.00 0.00 39.34 37.81 1t2h n TYR 49 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1t2h n GLY 50 N 3.52 0.06 0.29 2.98 0.00 -1.26 -4.94 105.19 105.84 1t2h n GLY 50 Ca 0.17 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.15 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 0.85 -3.41 1.61 3.20 -1.68 -3.44 116.97 114.10 1t2h h TYR 51 Ca 0.00 -0.10 -0.67 0.00 3.14 0.00 0.00 58.73 61.10 1t2h h TYR 51 Cb 0.00 -0.24 -0.14 0.00 1.54 0.00 0.00 36.73 37.89 1t2h h TYR 51 CO 0.00 0.75 -0.66 0.71 -1.64 0.00 0.00 178.16 177.33 1t2h s TYR 52 N -5.09 3.03 0.08 -3.82 1.51 -1.26 -1.83 117.35 109.98 1t2h s TYR 52 Ca -0.10 0.05 0.03 0.00 -1.01 0.00 0.00 57.07 56.04 1t2h s TYR 52 Cb 0.15 -1.65 -0.03 0.00 -0.11 0.00 0.00 41.96 40.32 1t2h s TYR 52 CO 0.81 0.44 -0.09 -1.01 -1.11 0.00 0.00 175.55 174.59 1t2h s HIS 53 N -1.07 0.93 0.10 2.71 3.76 -0.73 -0.17 115.29 120.81 1t2h s HIS 53 Ca 0.19 -0.64 0.10 0.00 -0.15 0.00 0.00 55.06 54.56 1t2h s HIS 53 Cb -0.11 -0.53 -0.04 0.00 1.11 0.00 0.00 32.58 33.01 1t2h s HIS 53 CO 0.10 -0.05 -0.26 -1.83 -0.85 0.00 0.00 174.74 171.85 1t2h s GLU 54 N -2.56 1.50 -0.00 1.40 -1.05 -0.90 -0.64 118.70 116.45 1t2h s GLU 54 Ca 0.02 -1.23 0.01 0.00 -0.15 0.00 0.00 54.97 53.61 1t2h s GLU 54 Cb -0.04 -1.85 -0.00 0.00 -0.44 0.00 0.00 34.13 31.80 1t2h s GLU 54 CO -0.01 0.45 -0.03 0.71 0.95 0.00 0.00 175.26 177.33 1t2h s TYR 55 N -0.97 0.30 0.31 4.83 2.02 -0.20 -1.97 117.35 121.66 1t2h s TYR 55 Ca 0.12 -0.07 -0.29 0.00 -0.37 0.00 0.00 57.07 56.46 1t2h s TYR 55 Cb -0.10 -0.19 -0.10 0.00 -0.40 0.00 0.00 41.96 41.17 1t2h s TYR 55 CO 0.04 -0.01 1.42 0.99 -1.57 0.00 0.00 175.55 176.42 1t2h s THR 56 N -0.12 2.50 -0.27 -0.71 2.01 -1.26 -1.81 115.64 115.97 1t2h s THR 56 Ca 0.01 0.46 -0.05 0.00 0.31 0.00 0.00 61.69 62.42 1t2h s THR 56 Cb -0.02 -3.29 0.01 0.00 0.01 0.00 0.00 72.50 69.21 1t2h s THR 56 CO -0.00 0.09 0.03 -0.69 -0.69 0.00 0.00 174.62 173.36 1t2h s VAL 57 N -0.61 3.66 0.27 3.82 1.01 -0.90 -4.77 120.40 122.88 1t2h s VAL 57 Ca 0.55 -0.69 -0.30 0.00 0.00 0.00 0.00 61.98 61.54 1t2h s VAL 57 Cb -0.43 -2.83 -0.10 0.00 0.00 0.00 0.00 36.38 33.02 1t2h s VAL 57 CO 0.51 0.18 1.40 -0.63 0.00 0.00 0.00 175.10 176.56 1t2h s ILE 58 N 1.47 2.70 -0.25 2.22 1.01 -1.26 -4.40 121.20 122.68 1t2h s ILE 58 Ca 0.03 0.62 -0.13 0.00 0.00 0.00 0.00 60.65 61.17 1t2h s ILE 58 Cb -0.16 -3.39 -0.04 0.00 0.01 0.00 0.00 42.46 38.87 1t2h s ILE 58 CO 0.00 0.11 0.28 -0.89 0.00 0.00 0.00 174.94 174.44 1t2h s THR 59 N -0.33 5.26 0.19 2.92 2.01 -1.26 -4.81 115.64 119.62 1t2h s THR 59 Ca 0.56 0.40 -0.33 0.00 0.31 0.00 0.00 61.69 62.63 1t2h s THR 59 Cb -0.41 -3.61 -0.14 0.00 0.01 0.00 0.00 72.50 68.35 1t2h s THR 59 CO 0.46 0.25 1.45 -2.65 -0.69 0.00 0.00 174.62 173.44 1t2h n PRO 60 N 4.83 1.93 0.00 4.92 -0.02 -1.26 -1.83 135.00 143.56 1t2h n PRO 60 Ca -0.11 0.69 0.00 0.00 -2.02 0.00 0.00 63.50 62.06 1t2h n PRO 60 Cb 0.51 -2.38 0.00 0.00 -0.02 0.00 0.00 33.50 31.61 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 2.70 2.81 3.76 -1.23 0.00 -1.26 -5.02 105.19 106.96 1t2h n GLY 61 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.77 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 -1.99 3.40 -0.10 4.61 0.00 -0.76 -4.94 121.76 121.98 1t2h s ALA 62 Ca 0.00 0.94 0.17 0.00 0.00 0.00 0.00 51.96 53.06 1t2h s ALA 62 Cb 0.00 -3.34 0.24 0.00 0.00 0.00 0.00 23.12 20.01 1t2h s ALA 62 CO 0.00 -0.23 1.52 0.00 0.00 0.00 0.00 175.76 177.05 1t2h h ARG 63 N 3.67 0.00 0.00 0.00 3.08 -1.95 -3.48 114.38 115.70 1t2h h ARG 63 Ca -0.47 0.00 -0.38 0.00 0.07 0.00 0.00 59.98 59.20 1t2h h ARG 63 Cb 1.21 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 31.21 1t2h h ARG 63 CO 0.66 0.45 -0.23 0.25 -1.07 0.00 0.00 179.97 180.03 1t2h n THR 64 N -3.28 0.00 0.48 2.04 -2.24 -1.26 -5.02 114.28 105.00 1t2h n THR 64 Ca 0.02 -1.39 0.07 0.00 -2.27 0.00 0.00 64.05 60.47 1t2h n THR 64 Cb 0.67 0.03 0.29 0.00 -2.10 0.00 0.00 70.33 69.22 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 -1.04 0.01 0.00 -0.78 1.74 -1.26 -4.81 116.66 110.52 1t2h n ARG 65 Ca -0.07 0.26 0.00 0.00 -0.77 0.00 0.00 57.85 57.27 1t2h n ARG 65 Cb 0.39 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.33 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 -0.10 1.09 0.40 -0.13 0.00 -1.26 -4.18 105.19 101.01 1t2h n GLY 66 Ca 0.03 -0.59 0.05 0.00 0.00 0.00 0.00 46.02 45.51 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 0.00 0.00 -4.37 2.61 -2.24 -1.26 -4.92 114.28 104.10 1t2h n THR 67 Ca 0.00 -0.50 -0.34 0.00 -2.27 0.00 0.00 64.05 60.94 1t2h n THR 67 Cb 0.00 1.21 -0.11 0.00 -2.10 0.00 0.00 70.33 69.33 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 -0.87 3.46 0.07 -0.78 0.52 -1.26 -1.36 118.95 118.73 1t2h s ARG 68 Ca 0.12 -0.47 -0.09 0.00 -0.52 0.00 0.00 55.73 54.77 1t2h s ARG 68 Cb 0.08 -2.89 -0.00 0.00 0.52 0.00 0.00 34.95 32.66 1t2h s ARG 68 CO 0.13 0.40 0.19 1.03 0.02 0.00 0.00 175.30 177.07 1t2h s ARG 69 N -0.05 0.77 -0.10 3.54 1.81 -1.03 -2.12 118.95 121.77 1t2h s ARG 69 Ca 0.02 -0.82 0.02 0.00 -1.72 0.00 0.00 55.73 53.24 1t2h s ARG 69 Cb -0.13 0.32 -0.01 0.00 -0.45 0.00 0.00 34.95 34.68 1t2h s ARG 69 CO 0.02 -0.23 -0.18 0.42 -0.68 0.00 0.00 175.30 174.65 1t2h s ILE 70 N -3.30 2.62 -0.24 1.52 1.01 -0.75 -2.18 121.20 119.88 1t2h s ILE 70 Ca 0.01 -0.83 -0.07 0.00 0.00 0.00 0.00 60.65 59.75 1t2h s ILE 70 Cb 0.02 -2.04 -0.03 0.00 0.01 0.00 0.00 42.46 40.42 1t2h s ILE 70 CO -0.08 0.55 0.05 -0.63 0.00 0.00 0.00 174.94 174.83 1t2h s ILE 71 N 0.15 4.20 0.21 2.92 1.09 0.28 -1.03 121.20 129.01 1t2h s ILE 71 Ca -0.10 -0.21 -0.21 0.00 -1.10 0.00 0.00 60.65 59.03 1t2h s ILE 71 Cb -0.16 -2.95 -0.08 0.00 -1.06 0.00 0.00 42.46 38.21 1t2h s ILE 71 CO 0.06 0.36 0.74 0.42 -0.10 0.00 0.00 174.94 176.41 1t2h s THR 72 N 1.51 4.52 0.24 2.92 -4.23 0.19 -0.21 115.64 120.58 1t2h s THR 72 Ca 0.06 1.39 0.06 0.00 -1.18 0.00 0.00 61.69 62.02 1t2h s THR 72 Cb -0.15 -3.92 -0.03 0.00 1.34 0.00 0.00 72.50 69.73 1t2h s THR 72 CO 0.03 0.28 0.24 -0.83 -0.54 0.00 0.00 174.62 173.80 1t2h s GLY 73 N -1.52 1.40 0.49 3.99 0.00 -0.16 -1.78 107.32 109.74 1t2h s GLY 73 Ca 0.41 -1.33 0.25 0.00 0.00 0.00 0.00 44.72 44.05 1t2h s GLY 73 CO 0.22 -1.36 2.00 -2.09 0.00 0.00 0.00 173.10 171.87 1t2h h GLU 74 N 1.52 0.00 -7.23 2.90 4.81 -1.65 -3.42 114.58 111.52 1t2h h GLU 74 Ca -0.49 0.00 -0.52 0.00 -0.13 0.00 0.00 59.36 58.22 1t2h h GLU 74 Cb 1.23 0.00 0.13 0.00 0.63 0.00 0.00 28.75 30.74 1t2h h GLU 74 CO 0.61 0.16 0.35 0.00 -0.73 0.00 0.00 179.01 179.41 1t2h s ALA 75 N -4.09 2.23 0.23 2.92 0.00 -1.26 -4.92 121.76 116.86 1t2h s ALA 75 Ca -0.02 0.57 -0.30 0.00 0.00 0.00 0.00 51.96 52.21 1t2h s ALA 75 Cb 0.13 -3.36 -0.10 0.00 0.00 0.00 0.00 23.12 19.79 1t2h s ALA 75 CO 0.61 -1.70 1.42 0.95 0.00 0.00 0.00 175.76 177.05 1t2h s THR 76 N -2.41 2.79 -1.52 0.00 -4.23 -1.26 -2.40 115.64 106.61 1t2h s THR 76 Ca 0.67 0.65 0.00 0.00 -1.18 0.00 0.00 61.69 61.83 1t2h s THR 76 Cb -0.22 -3.41 0.00 0.00 1.34 0.00 0.00 72.50 70.21 1t2h s THR 76 CO 0.47 0.09 0.00 0.00 -0.54 0.00 0.00 174.62 174.65 1t2h n GLN 77 N 2.61 -1.28 -3.62 3.99 1.13 -1.26 -4.95 117.38 114.00 1t2h n GLN 77 Ca 0.07 0.89 -0.40 0.00 -1.94 0.00 0.00 57.00 55.62 1t2h n GLN 77 Cb 0.41 -5.25 -0.10 0.00 0.11 0.00 0.00 30.24 25.40 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 -4.41 2.63 -0.07 -1.09 2.12 -1.01 -4.94 118.70 111.93 1t2h s GLU 78 Ca 0.00 -1.38 -0.05 0.00 0.36 0.00 0.00 54.97 53.90 1t2h s GLU 78 Cb 0.00 -3.73 0.02 0.00 0.26 0.00 0.00 34.13 30.68 1t2h s GLU 78 CO 0.00 -0.89 0.17 -0.51 -0.54 0.00 0.00 175.26 173.50 1t2h s ASP 79 N 1.94 -0.18 -0.10 -1.70 1.11 -1.26 -0.98 116.67 115.50 1t2h s ASP 79 Ca 0.02 0.36 0.03 0.00 0.18 0.00 0.00 52.55 53.14 1t2h s ASP 79 Cb -0.22 0.33 -0.00 0.00 1.07 0.00 0.00 42.92 44.09 1t2h s ASP 79 CO 0.03 -0.09 -0.22 -0.31 1.18 0.00 0.00 175.17 175.76 1t2h s TYR 80 N 0.41 2.59 0.11 4.23 1.51 0.70 -0.53 117.35 126.37 1t2h s TYR 80 Ca -0.03 -0.97 -0.17 0.00 -1.01 0.00 0.00 57.07 54.90 1t2h s TYR 80 Cb -0.04 -1.73 -0.07 0.00 -0.11 0.00 0.00 41.96 40.02 1t2h s TYR 80 CO -0.02 -0.37 0.56 -0.46 -1.11 0.00 0.00 175.55 174.15 1t2h s TRP 81 N 0.31 3.72 -0.02 2.71 -0.11 0.51 -0.56 118.94 125.49 1t2h s TRP 81 Ca -0.17 1.19 0.03 0.00 1.22 0.00 0.00 56.10 58.37 1t2h s TRP 81 Cb -0.17 -2.45 0.00 0.00 -1.50 0.00 0.00 33.47 29.35 1t2h s TRP 81 CO 0.08 0.51 -0.10 -0.08 -4.62 0.00 0.00 176.95 172.75 1t2h s THR 82 N -1.27 0.82 -1.50 5.86 -1.32 -0.92 -1.05 115.64 116.25 1t2h s THR 82 Ca 0.33 -0.40 0.15 0.00 -1.21 0.00 0.00 61.69 60.56 1t2h s THR 82 Cb -0.17 -0.72 0.31 0.00 -1.51 0.00 0.00 72.50 70.40 1t2h s THR 82 CO 0.19 0.25 1.22 0.61 -2.21 0.00 0.00 174.62 174.68 1t2h n GLY 83 N 3.18 1.73 2.60 6.08 0.00 -1.26 -2.46 105.19 115.06 1t2h n GLY 83 Ca -0.17 -0.49 -0.08 0.00 0.00 0.00 0.00 46.02 45.28 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 0.88 2.51 -3.45 1.61 3.85 -1.24 -4.70 116.55 116.01 1t2h n ASP 84 Ca 0.13 -2.62 -0.18 0.00 -0.71 0.00 0.00 54.79 51.42 1t2h n ASP 84 Cb 0.45 -0.45 0.07 0.00 -1.35 0.00 0.00 41.12 39.84 1t2h n ASP 84 CO 0.00 0.00 0.00 1.57 -1.01 0.00 0.00 177.20 177.76 1t2h n HIS 85 N -0.54 -2.18 -0.97 2.11 -0.00 -0.46 -2.42 115.22 110.75 1t2h n HIS 85 Ca 0.18 0.89 0.00 0.00 -0.00 0.00 0.00 57.72 58.79 1t2h n HIS 85 Cb 0.83 -4.72 0.00 0.00 -0.00 0.00 0.00 29.99 26.10 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 -3.98 0.00 -0.07 1.57 4.01 -1.26 -4.88 117.16 112.54 1t2h n TYR 86 Ca -0.24 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.35 1t2h n TYR 86 Cb 0.66 -0.85 -0.05 0.00 -0.31 0.00 0.00 39.34 38.79 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 0.40 -2.60 -0.72 0.00 -1.88 -3.46 119.26 111.01 1t2h h ALA 87 Ca 0.00 -0.48 -0.16 0.00 0.00 0.00 0.00 54.91 54.26 1t2h h ALA 87 Cb 0.38 -0.07 -0.18 0.00 0.00 0.00 0.00 17.79 17.92 1t2h h ALA 87 CO 0.00 0.56 -0.69 0.95 0.00 0.00 0.00 179.25 180.07 1t2h s THR 88 N -4.12 0.26 0.05 0.00 -4.23 -1.26 -5.06 115.64 101.28 1t2h s THR 88 Ca -0.12 -1.43 0.03 0.00 -1.18 0.00 0.00 61.69 59.00 1t2h s THR 88 Cb 0.09 -0.99 -0.02 0.00 1.34 0.00 0.00 72.50 72.91 1t2h s THR 88 CO 0.86 -0.75 -0.10 -0.36 -0.54 0.00 0.00 174.62 173.73 1t2h s PHE 89 N -2.75 0.89 0.02 3.99 0.40 -1.26 -4.33 117.98 114.94 1t2h s PHE 89 Ca -0.02 -0.45 0.05 0.00 -0.60 0.00 0.00 56.93 55.91 1t2h s PHE 89 Cb -0.01 -0.52 -0.02 0.00 0.51 0.00 0.00 43.02 42.99 1t2h s PHE 89 CO -0.05 -0.02 -0.15 -1.12 0.70 0.00 0.00 175.22 174.57 1t2h s SER 90 N -1.51 1.82 0.16 1.36 0.01 -0.21 -0.05 113.70 115.27 1t2h s SER 90 Ca -0.06 -0.38 -0.30 0.00 1.31 0.00 0.00 55.95 56.52 1t2h s SER 90 Cb -0.09 -0.16 -0.08 0.00 0.21 0.00 0.00 66.02 65.90 1t2h s SER 90 CO 0.01 0.12 1.30 -0.76 0.41 0.00 0.00 173.24 174.32 1t2h s LEU 91 N -0.79 4.40 -0.12 2.44 1.43 -0.15 -0.37 118.68 125.53 1t2h s LEU 91 Ca 0.04 2.31 -0.18 0.00 -1.03 0.00 0.00 54.13 55.27 1t2h s LEU 91 Cb -0.07 -3.60 -0.04 0.00 0.03 0.00 0.00 46.19 42.51 1t2h s LEU 91 CO 0.01 -0.53 0.49 -0.63 0.23 0.00 0.00 176.35 175.91 1t2h s ILE 92 N 0.49 5.18 -0.43 -0.59 1.01 0.31 -0.50 121.20 126.67 1t2h s ILE 92 Ca 0.59 0.97 -0.11 0.00 0.00 0.00 0.00 60.65 62.10 1t2h s ILE 92 Cb -0.35 -3.83 0.07 0.00 0.01 0.00 0.00 42.46 38.36 1t2h s ILE 92 CO 0.35 0.32 0.29 -0.62 0.00 0.00 0.00 174.94 175.28 1t2h s ASP 93 N 0.66 5.79 0.00 3.58 3.68 0.15 -4.63 116.67 125.90 1t2h s ASP 93 Ca 0.26 -1.41 0.21 0.00 2.13 0.00 0.00 52.55 53.74 1t2h s ASP 93 Cb -0.15 -2.05 1.04 0.00 -1.45 0.00 0.00 42.92 40.32 1t2h s ASP 93 CO 0.11 -0.56 1.67 0.00 0.13 0.00 0.00 175.17 176.51 1t2h n GLN 94 N 5.01 0.28 0.00 4.34 6.02 -1.26 -1.05 117.38 130.72 1t2h n GLN 94 Ca -0.11 0.09 0.14 0.00 -0.01 0.00 0.00 57.00 57.11 1t2h n GLN 94 Cb 0.43 -1.50 0.61 0.00 1.02 0.00 0.00 30.24 30.81 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 -1.30 0.00 -1.26 5.09 -2.24 -1.26 -4.89 114.28 108.41 1t2h n THR 95 Ca 0.10 -0.05 0.00 0.00 -2.27 0.00 0.00 64.05 61.82 1t2h n THR 95 Cb 0.17 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.27 1t2h n THR 95 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50