#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bir h ASP 3 N 4.46 0.66 -3.41 0.00 3.32 -1.26 -3.45 116.42 116.74 3bir h ASP 3 Ca -0.49 -0.73 -0.43 0.00 0.02 0.00 0.00 57.03 55.40 3bir h ASP 3 Cb 1.21 -0.21 -0.35 0.00 0.22 0.00 0.00 39.33 40.20 3bir h ASP 3 CO 0.64 1.57 -0.78 -0.31 -1.72 0.00 0.00 179.24 178.65 3bir s TYR 4 N -2.62 0.85 -0.27 4.55 2.02 -0.58 -4.94 117.35 116.36 3bir s TYR 4 Ca -0.08 -0.26 -0.00 0.00 -0.37 0.00 0.00 57.07 56.36 3bir s TYR 4 Cb 0.05 -0.75 0.05 0.00 -0.40 0.00 0.00 41.96 40.91 3bir s TYR 4 CO 0.91 -0.23 -0.05 0.99 -1.57 0.00 0.00 175.55 175.60 3bir s THR 5 N 1.06 2.72 -0.88 -0.71 2.01 -1.26 -1.08 115.64 117.51 3bir s THR 5 Ca -0.09 -1.34 -0.04 0.00 0.31 0.00 0.00 61.69 60.53 3bir s THR 5 Cb -0.14 -2.52 0.22 0.00 0.01 0.00 0.00 72.50 70.07 3bir s THR 5 CO -0.01 0.01 0.78 0.00 -0.69 0.00 0.00 174.62 174.71 3bir n GLY 7 N 2.71 1.33 0.01 0.00 0.00 -1.26 -1.11 105.19 106.87 3bir n GLY 7 Ca 0.19 0.18 0.11 0.00 0.00 0.00 0.00 46.02 46.50 3bir n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3bir n SER 8 N 8.81 0.37 -4.73 1.61 7.64 -1.26 -4.97 113.62 121.09 3bir n SER 8 Ca 0.00 -0.34 -0.41 0.00 1.01 0.00 0.00 58.87 59.13 3bir n SER 8 Cb 0.00 1.65 -0.04 0.00 -1.01 0.00 0.00 64.21 64.81 3bir n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 3bir s ASN 9 N -3.98 7.36 -0.20 6.43 0.01 -0.27 -5.07 114.94 119.22 3bir s ASN 9 Ca -0.02 1.63 -0.04 0.00 -0.71 0.00 0.00 52.86 53.71 3bir s ASN 9 Cb 0.15 -2.54 -0.02 0.00 0.41 0.00 0.00 41.25 39.25 3bir s ASN 9 CO 0.89 -0.06 -0.03 0.00 -1.51 0.00 0.00 177.10 176.38 3bir s TYR 11 N 1.11 1.52 0.46 0.00 2.02 -0.24 -5.02 117.35 117.20 3bir s TYR 11 Ca 0.02 -0.31 0.06 0.00 -0.37 0.00 0.00 57.07 56.47 3bir s TYR 11 Cb -0.15 -0.95 0.02 0.00 -0.40 0.00 0.00 41.96 40.49 3bir s TYR 11 CO 0.00 0.01 0.63 -1.54 -1.57 0.00 0.00 175.55 173.09 3bir s SER 12 N -0.70 5.52 0.37 2.29 1.04 -1.26 -0.70 113.70 120.26 3bir s SER 12 Ca 0.06 -0.35 0.06 0.00 0.48 0.00 0.00 55.95 56.20 3bir s SER 12 Cb -0.07 -0.64 0.72 0.00 0.10 0.00 0.00 66.02 66.13 3bir s SER 12 CO 0.00 -0.89 1.94 0.28 0.98 0.00 0.00 173.24 175.55 3bir h SER 13 N 0.47 0.43 0.16 7.02 0.02 -1.98 -2.63 113.55 117.03 3bir h SER 13 Ca -0.40 -0.06 -0.12 0.00 -0.84 0.00 0.00 61.79 60.38 3bir h SER 13 Cb 1.28 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 63.70 3bir h SER 13 CO 0.46 0.45 -0.42 0.77 -1.14 0.00 0.00 176.83 176.95 3bir h SER 14 N 0.46 0.36 -0.59 3.07 4.64 -1.99 -1.13 113.55 118.37 3bir h SER 14 Ca 0.11 -0.16 -0.10 0.00 -0.47 0.00 0.00 61.79 61.17 3bir h SER 14 Cb 0.21 -0.10 -0.02 0.00 -0.31 0.00 0.00 62.40 62.18 3bir h SER 14 CO -0.00 0.74 -0.03 0.44 -0.87 0.00 0.00 176.83 177.12 3bir h ASP 15 N 0.28 1.05 -0.29 4.97 3.32 -1.88 -2.21 116.42 121.65 3bir h ASP 15 Ca 0.02 -0.32 -0.12 0.00 0.02 0.00 0.00 57.03 56.63 3bir h ASP 15 Cb 0.87 -0.28 -0.00 0.00 0.22 0.00 0.00 39.33 40.13 3bir h ASP 15 CO 0.07 1.11 -0.30 0.58 -1.72 0.00 0.00 179.24 178.98 3bir h VAL 16 N 0.96 1.30 -0.54 -1.35 2.07 -1.18 -2.41 116.25 115.11 3bir h VAL 16 Ca 0.16 -1.47 -0.09 0.00 0.82 0.00 0.00 66.70 66.12 3bir h VAL 16 Cb 0.59 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 31.92 3bir h VAL 16 CO 0.04 0.47 -0.04 0.28 0.02 0.00 0.00 177.57 178.34 3bir h SER 17 N 0.47 0.93 -0.07 0.57 0.02 -1.15 -0.93 113.55 113.38 3bir h SER 17 Ca 0.05 -0.26 -0.03 0.00 -0.84 0.00 0.00 61.79 60.70 3bir h SER 17 Cb 0.88 -0.25 -0.00 0.00 0.14 0.00 0.00 62.40 63.17 3bir h SER 17 CO 0.07 1.01 -0.07 0.74 -1.14 0.00 0.00 176.83 177.44 3bir h THR 18 N 0.86 1.37 -0.54 -2.27 2.02 -1.36 -1.15 112.91 111.84 3bir h THR 18 Ca 0.15 -1.23 -0.02 0.00 0.77 0.00 0.00 66.41 66.08 3bir h THR 18 Cb 0.56 2.03 -0.02 0.00 -1.74 0.00 0.00 68.15 68.97 3bir h THR 18 CO 0.03 0.34 0.24 0.00 0.37 0.00 0.00 175.52 176.51 3bir h ALA 19 N 0.56 0.69 -0.74 6.16 0.00 -1.42 -2.69 119.26 121.83 3bir h ALA 19 Ca 0.01 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.73 3bir h ALA 19 Cb 0.58 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 3bir h ALA 19 CO 0.02 0.27 0.24 0.37 0.00 0.00 0.00 179.25 180.15 3bir h GLN 20 N 0.72 1.15 -0.53 0.00 4.15 -1.12 -1.65 115.11 117.83 3bir h GLN 20 Ca 0.18 -0.24 -0.09 0.00 0.77 0.00 0.00 58.65 59.27 3bir h GLN 20 Cb 0.14 -0.17 -0.02 0.00 0.21 0.00 0.00 27.48 27.64 3bir h GLN 20 CO -0.02 0.97 -0.02 0.00 -1.93 0.00 0.00 178.83 177.84 3bir h ALA 21 N 1.12 0.97 -0.39 3.38 0.00 -1.09 -0.50 119.26 122.76 3bir h ALA 21 Ca 0.24 -0.29 -0.15 0.00 0.00 0.00 0.00 54.91 54.70 3bir h ALA 21 Cb 0.30 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 3bir h ALA 21 CO -0.01 0.62 -0.36 0.00 0.00 0.00 0.00 179.25 179.50 3bir h ALA 22 N 1.13 0.61 -0.21 0.00 0.00 -1.20 -2.09 119.26 117.51 3bir h ALA 22 Ca 0.15 -0.45 -0.09 0.00 0.00 0.00 0.00 54.91 54.53 3bir h ALA 22 Cb 0.52 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 3bir h ALA 22 CO 0.03 0.68 -0.22 0.78 0.00 0.00 0.00 179.25 180.51 3bir h GLY 23 N 0.81 0.57 1.07 0.00 0.00 -1.07 -2.95 103.07 101.50 3bir h GLY 23 Ca 0.07 -0.59 -0.09 0.00 0.00 0.00 0.00 47.33 46.72 3bir h GLY 23 CO 0.09 0.53 0.04 -1.82 0.00 0.00 0.00 176.54 175.38 3bir h TYR 24 N 0.20 1.15 -0.74 5.60 3.20 -1.02 -2.11 116.97 123.26 3bir h TYR 24 Ca 0.03 -0.18 0.02 0.00 3.14 0.00 0.00 58.73 61.74 3bir h TYR 24 Cb 0.77 -0.30 -0.04 0.00 1.54 0.00 0.00 36.73 38.70 3bir h TYR 24 CO 0.08 1.00 0.47 -0.22 -1.64 0.00 0.00 178.16 177.85 3bir h LYS 25 N 0.97 0.92 -0.11 1.82 1.63 -1.40 0.14 116.57 120.53 3bir h LYS 25 Ca 0.18 -0.06 -0.12 0.00 -0.85 0.00 0.00 60.65 59.80 3bir h LYS 25 Cb 0.51 -0.21 -0.01 0.00 -0.60 0.00 0.00 32.23 31.93 3bir h LYS 25 CO 0.02 0.61 -0.48 -0.07 -3.45 0.00 0.00 179.45 176.08 3bir h LEU 26 N 0.94 0.31 -0.18 5.20 3.38 -1.43 -2.12 115.31 121.43 3bir h LEU 26 Ca 0.29 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 58.08 3bir h LEU 26 Cb -0.03 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.62 3bir h LEU 26 CO -0.09 0.74 -0.01 -0.74 0.09 0.00 0.00 178.44 178.44 3bir h HIS 27 N 0.23 0.34 -0.65 1.13 2.76 -0.93 -1.14 115.15 116.90 3bir h HIS 27 Ca 0.01 -0.06 0.00 0.00 -2.20 0.00 0.00 60.37 58.13 3bir h HIS 27 Cb 0.93 -0.09 -0.03 0.00 1.55 0.00 0.00 27.41 29.77 3bir h HIS 27 CO 0.02 0.53 0.42 0.93 -1.30 0.00 0.00 177.93 178.53 3bir h GLU 28 N 0.06 0.86 -0.00 5.26 5.08 -0.83 -2.80 114.58 122.20 3bir h GLU 28 Ca 0.05 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 3bir h GLU 28 Cb 0.40 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.45 3bir h GLU 28 CO 0.01 0.57 -0.30 -0.25 -1.00 0.00 0.00 179.01 178.05 3bir n ASP 29 N -4.43 0.31 -1.95 1.42 8.00 -0.81 -4.95 116.55 114.13 3bir n ASP 29 Ca 0.07 0.03 -0.15 0.00 0.71 0.00 0.00 54.79 55.45 3bir n ASP 29 Cb 0.05 -0.05 0.02 0.00 -0.02 0.00 0.00 41.12 41.11 3bir n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3bir n GLY 30 N 1.49 -0.14 3.50 0.44 0.00 -0.71 -5.04 105.19 104.74 3bir n GLY 30 Ca 0.06 -0.21 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 3bir n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bir s GLU 31 N -5.14 2.32 0.06 1.61 2.02 -0.51 -5.06 118.70 114.00 3bir s GLU 31 Ca 0.15 -0.84 0.06 0.00 0.02 0.00 0.00 54.97 54.36 3bir s GLU 31 Cb -0.07 -2.33 -0.03 0.00 0.10 0.00 0.00 34.13 31.81 3bir s GLU 31 CO 0.18 0.58 -0.15 0.95 0.02 0.00 0.00 175.26 176.84 3bir s THR 32 N -0.90 1.23 0.04 3.63 -4.23 -1.26 -4.35 115.64 109.79 3bir s THR 32 Ca 0.15 -1.24 0.06 0.00 -1.18 0.00 0.00 61.69 59.48 3bir s THR 32 Cb -0.11 -1.14 -0.02 0.00 1.34 0.00 0.00 72.50 72.57 3bir s THR 32 CO 0.05 -0.11 -0.18 0.68 -0.54 0.00 0.00 174.62 174.52 3bir s VAL 33 N -1.10 1.44 0.00 2.29 -7.23 -0.21 -4.90 120.40 110.69 3bir s VAL 33 Ca 0.01 -1.09 0.00 0.00 -1.81 0.00 0.00 61.98 59.09 3bir s VAL 33 Cb -0.09 -1.26 0.00 0.00 0.56 0.00 0.00 36.38 35.58 3bir s VAL 33 CO 0.02 0.15 0.00 0.61 -0.31 0.00 0.00 175.10 175.57 3bir n GLY 34 N 1.94 -0.43 0.20 2.32 0.00 -1.26 -2.09 105.19 105.87 3bir n GLY 34 Ca -0.17 -1.75 0.07 0.00 0.00 0.00 0.00 46.02 44.17 3bir n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3bir h SER 35 N 0.00 0.00 -0.58 1.61 4.64 -1.99 -3.00 113.55 114.24 3bir h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3bir h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3bir h SER 35 CO 0.00 0.31 0.00 -3.20 -0.87 0.00 0.00 176.83 173.07 3bir n ASN 36 N -3.58 5.16 -3.65 4.97 5.15 -1.26 -4.99 115.26 117.06 3bir n ASN 36 Ca -0.01 -2.73 -0.29 0.00 -0.60 0.00 0.00 54.58 50.95 3bir n ASN 36 Cb 0.45 -0.62 0.04 0.00 -0.53 0.00 0.00 39.78 39.11 3bir n ASN 36 CO 0.00 0.00 0.00 -1.20 1.40 0.00 0.00 177.26 177.46 3bir n SER 37 N 0.74 -5.47 -4.71 1.20 7.64 -1.13 -4.86 113.62 107.03 3bir n SER 37 Ca 0.26 -0.96 -0.41 0.00 1.01 0.00 0.00 58.87 58.77 3bir n SER 37 Cb 1.04 -3.38 -0.03 0.00 -1.01 0.00 0.00 64.21 60.82 3bir n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3bir s TYR 38 N -3.40 3.62 0.07 1.43 2.02 -0.89 -3.31 117.35 116.89 3bir s TYR 38 Ca 0.42 1.55 -0.30 0.00 -0.37 0.00 0.00 57.07 58.38 3bir s TYR 38 Cb -0.15 -3.03 -0.05 0.00 -0.40 0.00 0.00 41.96 38.33 3bir s TYR 38 CO 0.86 -0.01 0.95 -1.25 -1.57 0.00 0.00 175.55 174.53 3bir s PRO 39 N 1.06 4.64 0.45 -1.71 0.04 -1.26 -1.04 135.00 137.18 3bir s PRO 39 Ca 0.47 1.41 0.04 0.00 0.04 0.00 0.00 61.00 62.97 3bir s PRO 39 Cb -0.20 -3.40 -0.05 0.00 0.04 0.00 0.00 34.50 30.89 3bir s PRO 39 CO 0.24 0.13 0.01 -3.38 0.04 0.00 0.00 177.00 174.05 3bir s HIS 40 N 0.32 2.17 0.07 0.56 -3.43 -1.18 -4.93 115.29 108.88 3bir s HIS 40 Ca 0.48 -0.83 -0.31 0.00 -0.80 0.00 0.00 55.06 53.60 3bir s HIS 40 Cb -0.22 -1.67 -0.07 0.00 -1.43 0.00 0.00 32.58 29.18 3bir s HIS 40 CO 0.29 0.31 1.47 0.21 -2.00 0.00 0.00 174.74 175.02 3bir s LYS 41 N -3.79 4.27 -0.38 -0.38 2.20 -1.26 -1.12 119.74 119.27 3bir s LYS 41 Ca 0.21 2.12 -0.11 0.00 -0.36 0.00 0.00 55.97 57.83 3bir s LYS 41 Cb 0.06 -3.43 0.04 0.00 -1.51 0.00 0.00 37.83 32.98 3bir s LYS 41 CO 0.11 -0.56 0.22 -0.47 -0.36 0.00 0.00 175.35 174.28 3bir s TYR 42 N 1.89 3.25 -0.90 4.03 5.04 0.08 -4.75 117.35 126.00 3bir s TYR 42 Ca 0.67 -1.03 0.27 0.00 -2.44 0.00 0.00 57.07 54.53 3bir s TYR 42 Cb -0.36 -2.51 1.04 0.00 0.35 0.00 0.00 41.96 40.48 3bir s TYR 42 CO 0.29 -0.68 1.83 0.09 -1.34 0.00 0.00 175.55 175.75 3bir n ASN 43 N 4.99 0.27 -3.35 4.32 4.13 -1.26 -4.11 115.26 120.26 3bir n ASN 43 Ca -0.12 0.53 -0.16 0.00 1.68 0.00 0.00 54.58 56.51 3bir n ASN 43 Cb 0.46 -0.60 0.08 0.00 -1.54 0.00 0.00 39.78 38.18 3bir n ASN 43 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 3bir n ASN 44 N -1.76 -3.54 0.10 6.41 5.15 -1.26 -4.96 115.26 115.41 3bir n ASN 44 Ca 0.06 -0.64 0.04 0.00 -0.60 0.00 0.00 54.58 53.44 3bir n ASN 44 Cb 0.34 -5.11 0.47 0.00 -0.53 0.00 0.00 39.78 34.95 3bir n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 3bir h TYR 45 N -1.61 0.31 0.00 1.20 0.05 -2.01 -2.47 116.97 112.43 3bir h TYR 45 Ca -0.59 -0.01 -0.09 0.00 0.05 0.00 0.00 58.73 58.09 3bir h TYR 45 Cb 1.33 -0.10 -0.01 0.00 1.01 0.00 0.00 36.73 38.95 3bir h TYR 45 CO 0.39 0.26 -0.44 0.93 -1.05 0.00 0.00 178.16 178.25 3bir h GLU 46 N 0.32 0.00 -3.68 4.88 3.07 -1.94 -3.48 114.58 113.75 3bir h GLU 46 Ca 0.08 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.77 3bir h GLU 46 Cb 0.09 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.08 3bir h GLU 46 CO -0.01 0.44 -0.36 0.41 -1.40 0.00 0.00 179.01 178.09 3bir n GLY 47 N 0.13 0.09 3.76 -3.84 0.00 -0.93 -5.03 105.19 99.36 3bir n GLY 47 Ca -0.01 -0.21 -0.36 0.00 0.00 0.00 0.00 46.02 45.45 3bir n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bir s PHE 48 N -3.17 2.48 -1.11 1.61 0.08 -1.26 -4.98 117.98 111.63 3bir s PHE 48 Ca 0.05 1.52 -0.11 0.00 0.12 0.00 0.00 56.93 58.51 3bir s PHE 48 Cb -0.02 -3.44 0.23 0.00 -0.57 0.00 0.00 43.02 39.22 3bir s PHE 48 CO 0.35 -2.04 1.18 -0.51 -0.10 0.00 0.00 175.22 174.10 3bir s ASP 49 N -1.59 7.17 -0.04 1.36 1.01 -1.26 -5.00 116.67 118.32 3bir s ASP 49 Ca 0.75 -3.27 -0.28 0.00 0.71 0.00 0.00 52.55 50.45 3bir s ASP 49 Cb -0.29 -2.28 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 3bir s ASP 49 CO 0.32 -0.48 0.92 -0.36 0.21 0.00 0.00 175.17 175.78 3bir s PHE 50 N -0.11 3.61 0.11 4.23 0.08 -1.26 -4.98 117.98 119.66 3bir s PHE 50 Ca 0.33 1.57 0.30 0.00 0.12 0.00 0.00 56.93 59.26 3bir s PHE 50 Cb -0.08 -3.07 1.20 0.00 -0.57 0.00 0.00 43.02 40.50 3bir s PHE 50 CO -0.06 -0.04 1.93 0.66 -0.10 0.00 0.00 175.22 177.61 3bir h SER 51 N 6.87 0.00 -2.56 1.36 4.64 -1.93 -3.45 113.55 118.48 3bir h SER 51 Ca -0.39 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.39 3bir h SER 51 Cb 1.20 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.25 3bir h SER 51 CO 0.77 0.08 -0.49 0.68 -0.87 0.00 0.00 176.83 177.00 3bir s VAL 52 N -3.67 5.10 0.64 0.95 -7.23 -1.26 -5.11 120.40 109.82 3bir s VAL 52 Ca 0.01 -0.81 -0.13 0.00 -1.81 0.00 0.00 61.98 59.23 3bir s VAL 52 Cb 0.09 -3.63 -0.01 0.00 0.56 0.00 0.00 36.38 33.38 3bir s VAL 52 CO 0.58 -0.11 1.06 -0.94 -0.31 0.00 0.00 175.10 175.37 3bir s SER 53 N -3.26 5.60 0.56 4.85 1.04 -1.26 -5.01 113.70 116.22 3bir s SER 53 Ca 0.34 1.70 -0.19 0.00 0.48 0.00 0.00 55.95 58.28 3bir s SER 53 Cb -0.11 -2.51 -0.05 0.00 0.10 0.00 0.00 66.02 63.45 3bir s SER 53 CO 0.27 -1.29 1.11 -0.55 0.98 0.00 0.00 173.24 173.77 3bir s SER 54 N -3.32 5.70 0.40 7.02 0.15 -1.26 -4.71 113.70 117.68 3bir s SER 54 Ca 0.60 2.11 -0.23 0.00 0.70 0.00 0.00 55.95 59.13 3bir s SER 54 Cb -0.15 -2.57 -0.09 0.00 -1.71 0.00 0.00 66.02 61.50 3bir s SER 54 CO 0.46 -1.23 1.01 -2.16 1.20 0.00 0.00 173.24 172.52 3bir s PRO 55 N -3.44 4.21 0.07 5.44 0.04 -1.26 -4.89 135.00 135.17 3bir s PRO 55 Ca 0.71 1.38 0.04 0.00 0.04 0.00 0.00 61.00 63.17 3bir s PRO 55 Cb -0.22 -2.46 -0.04 0.00 0.04 0.00 0.00 34.50 31.82 3bir s PRO 55 CO 0.29 -0.08 -0.01 0.71 0.04 0.00 0.00 177.00 177.95 3bir s TYR 56 N -1.80 2.98 -0.04 0.56 2.02 -1.26 -3.58 117.35 116.22 3bir s TYR 56 Ca 0.58 -0.02 0.02 0.00 -0.37 0.00 0.00 57.07 57.29 3bir s TYR 56 Cb -0.18 -1.56 0.01 0.00 -0.40 0.00 0.00 41.96 39.83 3bir s TYR 56 CO 0.23 0.46 -0.10 0.71 -1.57 0.00 0.00 175.55 175.28 3bir s TYR 57 N -1.23 1.16 -0.10 2.71 2.02 0.27 -0.74 117.35 121.44 3bir s TYR 57 Ca 0.23 -0.35 -0.11 0.00 -0.37 0.00 0.00 57.07 56.48 3bir s TYR 57 Cb -0.12 -0.85 -0.05 0.00 -0.40 0.00 0.00 41.96 40.55 3bir s TYR 57 CO 0.15 -0.17 0.24 -1.83 -1.57 0.00 0.00 175.55 172.37 3bir s GLU 58 N 0.42 3.77 -0.01 -0.62 -1.05 -0.28 -1.86 118.70 119.07 3bir s GLU 58 Ca -0.08 0.05 -0.01 0.00 -0.15 0.00 0.00 54.97 54.79 3bir s GLU 58 Cb -0.12 -3.25 0.00 0.00 -0.44 0.00 0.00 34.13 30.32 3bir s GLU 58 CO 0.02 0.63 0.02 -0.46 0.95 0.00 0.00 175.26 176.42 3bir s TRP 59 N -0.69 -0.02 0.18 4.83 -0.11 -0.39 -3.07 118.94 119.66 3bir s TRP 59 Ca 0.17 0.06 -0.30 0.00 1.22 0.00 0.00 56.10 57.25 3bir s TRP 59 Cb -0.13 0.00 -0.08 0.00 -1.50 0.00 0.00 33.47 31.76 3bir s TRP 59 CO 0.06 -0.01 1.17 -2.14 -4.62 0.00 0.00 176.95 171.41 3bir s PRO 60 N 0.04 4.52 -0.14 5.86 0.02 -1.26 -0.27 135.00 143.77 3bir s PRO 60 Ca -0.00 1.83 -0.01 0.00 0.02 0.00 0.00 61.00 62.83 3bir s PRO 60 Cb -0.01 -3.25 -0.02 0.00 0.02 0.00 0.00 34.50 31.25 3bir s PRO 60 CO -0.00 -0.04 -0.10 -1.50 -0.33 0.00 0.00 177.00 175.03 3bir s ILE 61 N -0.12 3.37 -0.10 2.83 2.07 -0.99 -4.60 121.20 123.66 3bir s ILE 61 Ca 0.52 -0.55 -0.03 0.00 -1.41 0.00 0.00 60.65 59.18 3bir s ILE 61 Cb -0.32 -2.44 -0.03 0.00 0.13 0.00 0.00 42.46 39.80 3bir s ILE 61 CO 0.36 0.51 0.02 -0.76 -1.91 0.00 0.00 174.94 173.17 3bir s LEU 62 N 0.35 3.68 0.61 8.50 1.43 -1.26 -4.45 118.68 127.53 3bir s LEU 62 Ca -0.08 0.17 0.39 0.00 -1.03 0.00 0.00 54.13 53.58 3bir s LEU 62 Cb -0.15 -1.86 1.95 0.00 0.03 0.00 0.00 46.19 46.16 3bir s LEU 62 CO 0.05 0.37 2.19 0.77 0.23 0.00 0.00 176.35 179.95 3bir h SER 63 N 5.27 0.00 1.16 2.29 4.64 -1.95 -2.21 113.55 122.74 3bir h SER 63 Ca -0.50 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.81 3bir h SER 63 Cb 1.20 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.28 3bir h SER 63 CO 0.56 0.00 -0.06 0.77 -0.87 0.00 0.00 176.83 177.23 3bir h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.47 113.55 117.70 3bir h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3bir h SER 64 Cb 0.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.31 3bir h SER 64 CO 0.00 0.06 0.00 0.61 -0.87 0.00 0.00 176.83 176.63 3bir n GLY 65 N 0.25 1.24 3.84 -0.77 0.00 -0.83 -5.05 105.19 103.88 3bir n GLY 65 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 3bir n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3bir s ASP 66 N -3.01 6.70 0.22 1.61 1.01 -1.26 -5.02 116.67 116.92 3bir s ASP 66 Ca 0.00 1.47 -0.25 0.00 0.71 0.00 0.00 52.55 54.48 3bir s ASP 66 Cb 0.00 -2.46 -0.09 0.00 1.01 0.00 0.00 42.92 41.38 3bir s ASP 66 CO 0.00 -0.44 0.83 -0.69 0.21 0.00 0.00 175.17 175.08 3bir s VAL 67 N -2.38 4.32 0.13 -1.27 1.01 -1.26 -4.27 120.40 116.68 3bir s VAL 67 Ca 0.57 1.72 -0.31 0.00 0.00 0.00 0.00 61.98 63.97 3bir s VAL 67 Cb -0.10 -4.10 -0.09 0.00 0.00 0.00 0.00 36.38 32.10 3bir s VAL 67 CO 0.25 0.39 1.49 -0.47 0.00 0.00 0.00 175.10 176.75 3bir s TYR 68 N -1.32 3.10 0.00 5.22 5.04 -1.26 -4.92 117.35 123.22 3bir s TYR 68 Ca 0.41 0.76 0.00 0.00 -2.44 0.00 0.00 57.07 55.80 3bir s TYR 68 Cb -0.22 -3.81 0.00 0.00 0.35 0.00 0.00 41.96 38.28 3bir s TYR 68 CO 0.26 -2.94 0.23 -1.13 -1.34 0.00 0.00 175.55 170.62 3bir n SER 69 N 4.10 0.38 0.00 4.32 3.41 -1.26 -5.06 113.62 119.52 3bir n SER 69 Ca 0.13 -1.04 0.00 0.00 -0.26 0.00 0.00 58.87 57.70 3bir n SER 69 Cb 0.40 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 3bir n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3bir n GLY 70 N -0.02 2.97 6.58 5.00 0.00 -1.26 -4.71 105.19 113.75 3bir n GLY 70 Ca 0.00 -1.87 0.00 0.00 0.00 0.00 0.00 46.02 44.15 3bir n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3bir n GLY 71 N -1.69 -0.33 3.63 -0.02 0.00 -1.26 -4.86 105.19 100.67 3bir n GLY 71 Ca 0.00 -1.15 -0.43 0.00 0.00 0.00 0.00 46.02 44.45 3bir n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3bir s SER 72 N -4.00 6.31 0.48 1.61 0.15 -1.26 -4.74 113.70 112.24 3bir s SER 72 Ca 0.00 1.90 0.27 0.00 0.70 0.00 0.00 55.95 58.82 3bir s SER 72 Cb 0.00 -2.53 0.85 0.00 -1.71 0.00 0.00 66.02 62.63 3bir s SER 72 CO 0.00 -1.27 1.79 1.55 1.20 0.00 0.00 173.24 176.51 3bir h PRO 73 N 11.12 0.00 0.00 5.44 0.13 -1.99 -3.51 132.00 143.19 3bir h PRO 73 Ca -0.38 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 3bir h PRO 73 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 3bir h PRO 73 CO 0.98 0.07 0.00 0.41 -0.23 0.00 0.00 178.00 179.23 3bir n GLY 74 N 0.51 -0.86 0.06 1.56 0.00 -1.26 -4.47 105.19 100.72 3bir n GLY 74 Ca 0.02 -1.19 0.05 0.00 0.00 0.00 0.00 46.02 44.90 3bir n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bir n ALA 75 N 3.28 3.28 -2.82 4.61 0.00 -1.26 -5.01 120.51 122.59 3bir n ALA 75 Ca 0.00 -0.33 -0.36 0.00 0.00 0.00 0.00 53.44 52.74 3bir n ALA 75 Cb 0.00 -0.39 -0.07 0.00 0.00 0.00 0.00 19.45 19.00 3bir n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3bir s ASP 76 N -1.88 6.36 0.00 0.00 1.01 -1.26 -1.60 116.67 119.29 3bir s ASP 76 Ca 0.05 0.42 0.01 0.00 0.71 0.00 0.00 52.55 53.75 3bir s ASP 76 Cb 0.08 -2.09 -0.01 0.00 1.01 0.00 0.00 42.92 41.92 3bir s ASP 76 CO 0.40 0.33 -0.04 -0.13 0.21 0.00 0.00 175.17 175.94 3bir s ARG 77 N -0.59 0.35 -0.10 8.23 1.81 0.39 -2.35 118.95 126.69 3bir s ARG 77 Ca 0.13 -0.20 -0.12 0.00 -1.72 0.00 0.00 55.73 53.82 3bir s ARG 77 Cb -0.12 -0.31 -0.05 0.00 -0.45 0.00 0.00 34.95 34.03 3bir s ARG 77 CO 0.03 0.08 0.27 0.14 -0.68 0.00 0.00 175.30 175.14 3bir s VAL 78 N -0.23 5.28 -0.20 3.52 -7.23 0.63 -1.02 120.40 121.16 3bir s VAL 78 Ca 0.00 0.52 -0.03 0.00 -1.81 0.00 0.00 61.98 60.66 3bir s VAL 78 Cb -0.02 -3.58 -0.01 0.00 0.56 0.00 0.00 36.38 33.33 3bir s VAL 78 CO -0.00 0.53 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.56 3bir s VAL 79 N -0.55 3.26 0.27 1.32 1.01 -0.09 -1.27 120.40 124.35 3bir s VAL 79 Ca 0.18 -0.54 0.06 0.00 0.00 0.00 0.00 61.98 61.67 3bir s VAL 79 Cb -0.14 -2.45 -0.06 0.00 0.00 0.00 0.00 36.38 33.73 3bir s VAL 79 CO 0.07 0.45 -0.03 0.72 0.00 0.00 0.00 175.10 176.31 3bir s PHE 80 N 1.18 1.87 0.00 5.22 -0.12 -0.78 -0.49 117.98 124.86 3bir s PHE 80 Ca 0.02 -0.77 0.00 0.00 -0.05 0.00 0.00 56.93 56.13 3bir s PHE 80 Cb -0.14 -1.09 0.00 0.00 -0.63 0.00 0.00 43.02 41.15 3bir s PHE 80 CO -0.02 0.19 0.00 0.27 -0.05 0.00 0.00 175.22 175.61 3bir n ASN 81 N -0.56 1.10 0.24 1.98 0.23 -0.59 -0.57 115.26 117.09 3bir n ASN 81 Ca -0.05 -0.88 0.17 0.00 -0.53 0.00 0.00 54.58 53.28 3bir n ASN 81 Cb 0.64 0.00 0.73 0.00 -2.08 0.00 0.00 39.78 39.06 3bir n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3bir h GLU 82 N 0.00 0.00 -0.17 -3.83 4.57 -1.86 -2.76 114.58 110.54 3bir h GLU 82 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3bir h GLU 82 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 3bir h GLU 82 CO 0.00 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 177.92 3bir n ASN 83 N -2.82 3.00 -2.28 1.04 5.03 -1.26 -4.96 115.26 113.01 3bir n ASN 83 Ca 0.00 -1.95 -0.16 0.00 0.87 0.00 0.00 54.58 53.34 3bir n ASN 83 Cb 0.23 -0.10 0.03 0.00 -1.02 0.00 0.00 39.78 38.92 3bir n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 3bir n ASN 84 N 1.27 -4.87 -4.77 6.41 4.05 -1.04 -5.03 115.26 111.28 3bir n ASN 84 Ca 0.16 -0.23 -0.36 0.00 0.45 0.00 0.00 54.58 54.61 3bir n ASN 84 Cb 0.57 -3.70 -0.08 0.00 1.23 0.00 0.00 39.78 37.81 3bir n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 3bir s GLN 85 N -5.43 3.68 -0.06 1.20 -0.21 -1.26 -4.92 119.66 112.66 3bir s GLN 85 Ca 0.24 -0.23 -0.30 0.00 0.02 0.00 0.00 55.36 55.09 3bir s GLN 85 Cb -0.11 -3.20 -0.02 0.00 1.00 0.00 0.00 33.01 30.68 3bir s GLN 85 CO 0.30 0.55 1.06 -1.17 -2.12 0.00 0.00 175.29 173.91 3bir s LEU 86 N -0.38 4.29 -0.15 2.90 2.96 -1.26 -1.55 118.68 125.50 3bir s LEU 86 Ca 0.11 1.67 -0.13 0.00 -0.22 0.00 0.00 54.13 55.55 3bir s LEU 86 Cb -0.12 -3.56 -0.24 0.00 0.50 0.00 0.00 46.19 42.77 3bir s LEU 86 CO 0.01 -0.44 0.34 0.00 -1.32 0.00 0.00 176.35 174.95 3bir h ALA 87 N 7.09 0.34 0.00 5.97 0.00 -1.14 -3.46 119.26 128.06 3bir h ALA 87 Ca -0.35 -1.29 0.00 0.00 0.00 0.00 0.00 54.91 53.27 3bir h ALA 87 Cb 1.17 0.69 0.00 0.00 0.00 0.00 0.00 17.79 19.65 3bir h ALA 87 CO 0.83 1.04 0.00 0.41 0.00 0.00 0.00 179.25 181.53 3bir n GLY 88 N 1.76 -0.09 3.02 0.00 0.00 -1.14 -4.66 105.19 104.08 3bir n GLY 88 Ca -0.31 -0.91 -0.31 0.00 0.00 0.00 0.00 46.02 44.49 3bir n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bir s VAL 89 N -2.00 1.70 0.24 1.61 1.01 -1.26 -0.92 120.40 120.78 3bir s VAL 89 Ca 0.00 -0.95 0.10 0.00 0.00 0.00 0.00 61.98 61.13 3bir s VAL 89 Cb 0.00 -1.71 -0.05 0.00 0.00 0.00 0.00 36.38 34.62 3bir s VAL 89 CO 0.00 0.27 -0.18 0.27 0.00 0.00 0.00 175.10 175.46 3bir s ILE 90 N 1.39 2.13 -0.03 2.22 -4.36 -0.19 -1.32 121.20 121.04 3bir s ILE 90 Ca 0.00 -2.29 -0.07 0.00 -0.26 0.00 0.00 60.65 58.04 3bir s ILE 90 Cb -0.15 -2.16 0.01 0.00 1.25 0.00 0.00 42.46 41.40 3bir s ILE 90 CO -0.09 -0.47 0.15 0.28 0.24 0.00 0.00 174.94 175.05 3bir s THR 91 N -2.65 0.04 -0.37 8.37 -1.32 -0.03 -0.46 115.64 119.22 3bir s THR 91 Ca 0.26 -0.36 0.26 0.00 -1.21 0.00 0.00 61.69 60.63 3bir s THR 91 Cb -0.03 -0.34 0.34 0.00 -1.51 0.00 0.00 72.50 70.95 3bir s THR 91 CO 0.11 -0.20 1.72 0.78 -2.21 0.00 0.00 174.62 174.82 3bir h ASN 92 N 5.04 0.00 -2.72 8.08 2.35 -1.49 -0.09 115.58 126.75 3bir h ASN 92 Ca -0.28 0.00 -0.54 0.00 -0.55 0.00 0.00 56.30 54.93 3bir h ASN 92 Cb 1.20 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.57 3bir h ASN 92 CO 0.40 0.00 0.99 -0.89 -1.65 0.00 0.00 177.43 176.28 3bir s THR 93 N -3.30 3.47 0.00 2.81 2.01 -1.26 -2.25 115.64 117.12 3bir s THR 93 Ca 0.06 0.77 0.00 0.00 0.31 0.00 0.00 61.69 62.83 3bir s THR 93 Cb 0.07 -3.49 0.00 0.00 0.01 0.00 0.00 72.50 69.09 3bir s THR 93 CO 0.62 -0.03 0.00 0.61 -0.69 0.00 0.00 174.62 175.13 3bir n GLY 94 N 3.94 0.65 3.33 4.40 0.00 -1.26 -4.74 105.19 111.50 3bir n GLY 94 Ca 0.16 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.89 3bir n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bir s ALA 95 N -2.31 2.13 0.22 4.61 0.00 -0.95 -4.99 121.76 120.46 3bir s ALA 95 Ca 0.00 -1.25 -0.30 0.00 0.00 0.00 0.00 51.96 50.41 3bir s ALA 95 Cb 0.00 -0.41 -0.08 0.00 0.00 0.00 0.00 23.12 22.62 3bir s ALA 95 CO 0.00 0.49 1.17 -1.54 0.00 0.00 0.00 175.76 175.88 3bir s SER 96 N -1.41 7.14 1.99 0.00 1.04 -1.26 -4.74 113.70 116.45 3bir s SER 96 Ca 0.11 2.25 0.00 0.00 0.48 0.00 0.00 55.95 58.79 3bir s SER 96 Cb -0.10 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.41 3bir s SER 96 CO 0.03 -0.31 0.00 0.61 0.98 0.00 0.00 173.24 174.55 3bir n GLY 97 N 1.85 4.19 1.50 7.32 0.00 -1.26 -1.75 105.19 117.05 3bir n GLY 97 Ca 0.03 0.09 0.05 0.00 0.00 0.00 0.00 46.02 46.18 3bir n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3bir n ASN 98 N 7.99 4.75 -4.86 1.61 5.15 -1.26 -4.97 115.26 123.66 3bir n ASN 98 Ca 0.00 -3.06 -0.31 0.00 -0.60 0.00 0.00 54.58 50.61 3bir n ASN 98 Cb 0.00 -0.64 0.01 0.00 -0.53 0.00 0.00 39.78 38.62 3bir n ASN 98 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 3bir s ASN 99 N -1.35 6.17 0.12 1.20 0.01 -0.71 -5.01 114.94 115.36 3bir s ASN 99 Ca 0.50 1.46 0.09 0.00 -0.71 0.00 0.00 52.86 54.20 3bir s ASN 99 Cb 0.39 -2.48 -0.04 0.00 0.41 0.00 0.00 41.25 39.54 3bir s ASN 99 CO 0.12 -0.91 -0.20 -0.36 -1.51 0.00 0.00 177.10 174.24 3bir s PHE 100 N -3.12 2.48 0.16 2.20 0.08 -1.26 -4.34 117.98 114.18 3bir s PHE 100 Ca 0.56 -0.29 0.09 0.00 0.12 0.00 0.00 56.93 57.41 3bir s PHE 100 Cb -0.11 -1.33 -0.04 0.00 -0.57 0.00 0.00 43.02 40.97 3bir s PHE 100 CO 0.52 0.37 -0.20 0.14 -0.10 0.00 0.00 175.22 175.95 3bir s VAL 101 N -1.11 1.89 0.32 -0.44 -7.23 -0.05 -4.96 120.40 108.83 3bir s VAL 101 Ca 0.17 -1.88 -0.27 0.00 -1.81 0.00 0.00 61.98 58.19 3bir s VAL 101 Cb -0.10 -1.85 -0.09 0.00 0.56 0.00 0.00 36.38 34.89 3bir s VAL 101 CO 0.09 -0.25 1.00 -1.61 -0.31 0.00 0.00 175.10 174.02 3bir s GLU 102 N -2.65 4.52 -0.12 4.82 2.02 -1.26 -0.85 118.70 125.18 3bir s GLU 102 Ca 0.15 1.47 -0.28 0.00 0.02 0.00 0.00 54.97 56.33 3bir s GLU 102 Cb -0.07 -2.86 -0.01 0.00 0.10 0.00 0.00 34.13 31.29 3bir s GLU 102 CO 0.07 0.19 0.95 0.00 0.02 0.00 0.00 175.26 176.49