#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aad h ASP 3 N 5.78 0.27 -3.61 0.00 3.32 -0.52 -3.45 116.42 118.22 2aad h ASP 3 Ca -0.43 -0.25 -0.27 0.00 0.02 0.00 0.00 57.03 56.10 2aad h ASP 3 Cb 1.19 -0.09 -0.31 0.00 0.22 0.00 0.00 39.33 40.34 2aad h ASP 3 CO 0.58 1.12 -0.71 -0.31 -1.72 0.00 0.00 179.24 178.20 2aad s TYR 4 N -2.94 0.00 -0.12 4.55 2.02 -0.76 -4.98 117.35 115.11 2aad s TYR 4 Ca -0.03 0.10 0.01 0.00 -0.37 0.00 0.00 57.07 56.79 2aad s TYR 4 Cb 0.09 -0.13 0.02 0.00 -0.40 0.00 0.00 41.96 41.54 2aad s TYR 4 CO 0.85 -0.06 -0.14 -0.08 -1.57 0.00 0.00 175.55 174.55 2aad s THR 5 N 0.62 1.44 -0.51 -0.71 -1.32 -0.29 -1.05 115.64 113.82 2aad s THR 5 Ca -0.05 -0.58 0.04 0.00 -1.21 0.00 0.00 61.69 59.89 2aad s THR 5 Cb -0.07 -1.35 0.13 0.00 -1.51 0.00 0.00 72.50 69.70 2aad s THR 5 CO -0.02 0.43 0.25 0.00 -2.21 0.00 0.00 174.62 173.08 2aad n GLY 7 N 3.15 2.00 0.19 0.00 0.00 -1.26 -0.54 105.19 108.73 2aad n GLY 7 Ca 0.05 -0.01 0.11 0.00 0.00 0.00 0.00 46.02 46.17 2aad n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2aad n SER 8 N 10.41 1.28 -4.75 1.61 7.64 -1.26 -4.92 113.62 123.63 2aad n SER 8 Ca 0.00 -1.06 -0.40 0.00 1.01 0.00 0.00 58.87 58.43 2aad n SER 8 Cb 0.00 0.62 -0.05 0.00 -1.01 0.00 0.00 64.21 63.77 2aad n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 2aad s ASN 9 N -2.77 7.11 -0.26 6.43 0.01 0.30 -5.05 114.94 120.71 2aad s ASN 9 Ca 0.14 1.33 -0.09 0.00 -0.71 0.00 0.00 52.86 53.53 2aad s ASN 9 Cb 0.17 -2.43 -0.04 0.00 0.41 0.00 0.00 41.25 39.36 2aad s ASN 9 CO 0.71 0.02 0.12 0.00 -1.51 0.00 0.00 177.10 176.43 2aad s TYR 11 N 1.60 1.20 0.38 0.00 2.02 -0.22 -5.02 117.35 117.32 2aad s TYR 11 Ca 0.06 -0.24 0.05 0.00 -0.37 0.00 0.00 57.07 56.57 2aad s TYR 11 Cb -0.15 -0.77 -0.00 0.00 -0.40 0.00 0.00 41.96 40.64 2aad s TYR 11 CO 0.06 -0.01 0.55 -1.54 -1.57 0.00 0.00 175.55 173.04 2aad s SER 12 N -0.42 5.88 0.21 2.29 1.04 -1.26 0.27 113.70 121.70 2aad s SER 12 Ca 0.05 -0.05 -0.10 0.00 0.48 0.00 0.00 55.95 56.32 2aad s SER 12 Cb -0.05 -1.27 0.18 0.00 0.10 0.00 0.00 66.02 64.97 2aad s SER 12 CO -0.00 -0.57 1.86 0.28 0.98 0.00 0.00 173.24 175.79 2aad h SER 13 N 0.69 0.75 -0.27 7.02 0.02 -1.98 -1.10 113.55 118.69 2aad h SER 13 Ca -0.45 -0.01 0.01 0.00 -0.84 0.00 0.00 61.79 60.50 2aad h SER 13 Cb 1.26 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.61 2aad h SER 13 CO 0.54 0.53 0.18 0.77 -1.14 0.00 0.00 176.83 177.70 2aad h SER 14 N 0.89 0.27 -0.03 3.07 4.64 -1.99 -0.15 113.55 120.25 2aad h SER 14 Ca 0.28 -0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.59 2aad h SER 14 Cb -0.02 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.00 2aad h SER 14 CO -0.09 0.19 0.00 0.44 -0.87 0.00 0.00 176.83 176.50 2aad h ASP 15 N 0.32 0.05 -0.17 4.97 3.32 -1.61 -0.17 116.42 123.13 2aad h ASP 15 Ca 0.10 -0.28 0.01 0.00 0.02 0.00 0.00 57.03 56.89 2aad h ASP 15 Cb 0.03 -0.01 -0.02 0.00 0.22 0.00 0.00 39.33 39.55 2aad h ASP 15 CO -0.02 0.31 0.07 0.58 -1.72 0.00 0.00 179.24 178.46 2aad h VAL 16 N -0.22 0.98 -0.75 -1.35 2.07 -0.79 -2.16 116.25 114.04 2aad h VAL 16 Ca 0.01 -0.05 0.07 0.00 0.82 0.00 0.00 66.70 67.54 2aad h VAL 16 Cb 0.29 0.80 -0.06 0.00 -1.52 0.00 0.00 31.29 30.80 2aad h VAL 16 CO 0.00 0.03 0.43 0.28 0.02 0.00 0.00 177.57 178.33 2aad h SER 17 N 0.16 0.63 -0.34 0.57 0.02 -0.86 0.21 113.55 113.94 2aad h SER 17 Ca 0.07 0.03 -0.15 0.00 -0.84 0.00 0.00 61.79 60.90 2aad h SER 17 Cb 0.03 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 2aad h SER 17 CO -0.06 0.39 -0.36 0.74 -1.14 0.00 0.00 176.83 176.40 2aad h THR 18 N 0.76 1.28 0.42 -2.27 2.02 -0.78 -0.87 112.91 113.46 2aad h THR 18 Ca 0.34 -1.54 -0.02 0.00 0.77 0.00 0.00 66.41 65.96 2aad h THR 18 Cb 0.23 1.37 0.00 0.00 -1.74 0.00 0.00 68.15 68.02 2aad h THR 18 CO -0.20 0.51 -0.20 0.00 0.37 0.00 0.00 175.52 176.00 2aad h ALA 19 N 0.85 -0.56 -0.54 6.16 0.00 -1.07 -2.96 119.26 121.14 2aad h ALA 19 Ca 0.07 -0.18 0.10 0.00 0.00 0.00 0.00 54.91 54.90 2aad h ALA 19 Cb 0.94 0.22 -0.09 0.00 0.00 0.00 0.00 17.79 18.86 2aad h ALA 19 CO 0.09 -0.70 0.05 0.37 0.00 0.00 0.00 179.25 179.06 2aad h GLN 20 N -0.80 0.16 -0.56 0.00 4.15 -0.98 -0.53 115.11 116.56 2aad h GLN 20 Ca -0.06 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.35 2aad h GLN 20 Cb 0.54 -0.04 -0.03 0.00 0.21 0.00 0.00 27.48 28.17 2aad h GLN 20 CO 0.09 0.11 0.35 0.00 -1.93 0.00 0.00 178.83 177.45 2aad h ALA 21 N 1.47 1.57 -0.24 3.38 0.00 -1.13 -1.67 119.26 122.63 2aad h ALA 21 Ca 0.28 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 55.06 2aad h ALA 21 Cb 0.42 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2aad h ALA 21 CO -0.42 0.38 -0.14 0.00 0.00 0.00 0.00 179.25 179.07 2aad h ALA 22 N 1.63 0.34 -0.56 0.00 0.00 -1.03 -2.49 119.26 117.15 2aad h ALA 22 Ca 0.20 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 2aad h ALA 22 Cb -0.06 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 2aad h ALA 22 CO -0.04 0.23 0.13 0.78 0.00 0.00 0.00 179.25 180.35 2aad h GLY 23 N 0.24 0.96 1.11 0.00 0.00 -0.82 -2.92 103.07 101.64 2aad h GLY 23 Ca 0.05 -0.60 -0.12 0.00 0.00 0.00 0.00 47.33 46.66 2aad h GLY 23 CO 0.04 0.56 -0.12 -1.82 0.00 0.00 0.00 176.54 175.20 2aad h TYR 24 N 0.79 1.16 -0.41 5.60 3.20 -1.34 0.67 116.97 126.64 2aad h TYR 24 Ca 0.17 -0.24 0.03 0.00 3.14 0.00 0.00 58.73 61.83 2aad h TYR 24 Cb 0.35 -0.28 -0.04 0.00 1.54 0.00 0.00 36.73 38.30 2aad h TYR 24 CO 0.02 1.07 0.20 -0.22 -1.64 0.00 0.00 178.16 177.60 2aad h LYS 25 N 0.91 0.40 -0.56 1.82 3.11 -1.39 0.30 116.57 121.17 2aad h LYS 25 Ca 0.14 -0.02 -0.09 0.00 -2.81 0.00 0.00 60.65 57.86 2aad h LYS 25 Cb 0.70 -0.09 -0.02 0.00 -1.00 0.00 0.00 32.23 31.82 2aad h LYS 25 CO 0.05 0.27 0.00 -0.07 -2.81 0.00 0.00 179.45 176.89 2aad h LEU 26 N 0.41 0.97 -0.48 5.20 3.38 -1.44 -1.40 115.31 121.96 2aad h LEU 26 Ca 0.18 -0.30 0.07 0.00 0.09 0.00 0.00 57.88 57.91 2aad h LEU 26 Cb 0.09 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 40.52 2aad h LEU 26 CO -0.13 1.04 0.14 -0.74 0.09 0.00 0.00 178.44 178.84 2aad h HIS 27 N 0.87 0.25 -0.17 1.13 2.76 0.21 -1.40 115.15 118.81 2aad h HIS 27 Ca 0.16 0.03 -0.06 0.00 -2.20 0.00 0.00 60.37 58.29 2aad h HIS 27 Cb 0.54 -0.04 -0.01 0.00 1.55 0.00 0.00 27.41 29.44 2aad h HIS 27 CO 0.04 0.06 -0.17 0.93 -1.30 0.00 0.00 177.93 177.49 2aad h GLU 28 N 0.30 0.28 0.00 5.26 5.08 0.22 -2.92 114.58 122.80 2aad h GLU 28 Ca 0.23 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 2aad h GLU 28 Cb 0.26 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.48 2aad h GLU 28 CO -0.26 0.45 -0.11 -0.25 -1.00 0.00 0.00 179.01 177.85 2aad n ASP 29 N -4.22 0.12 -0.79 1.42 8.00 -0.59 -4.94 116.55 115.55 2aad n ASP 29 Ca -0.01 0.34 -0.05 0.00 0.71 0.00 0.00 54.79 55.79 2aad n ASP 29 Cb 0.31 -0.34 0.01 0.00 -0.02 0.00 0.00 41.12 41.07 2aad n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2aad n GLY 30 N 1.50 0.35 3.56 0.44 0.00 -0.60 -5.03 105.19 105.39 2aad n GLY 30 Ca 0.07 -0.61 -0.24 0.00 0.00 0.00 0.00 46.02 45.24 2aad n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2aad s GLU 31 N -4.64 1.99 0.21 1.61 2.02 -1.08 -5.08 118.70 113.72 2aad s GLU 31 Ca 0.05 -1.50 0.08 0.00 0.02 0.00 0.00 54.97 53.62 2aad s GLU 31 Cb -0.02 -2.01 -0.05 0.00 0.10 0.00 0.00 34.13 32.15 2aad s GLU 31 CO 0.06 0.37 -0.16 0.99 0.02 0.00 0.00 175.26 176.55 2aad s THR 32 N -2.19 1.85 -0.06 3.63 2.01 -1.26 -4.46 115.64 115.16 2aad s THR 32 Ca 0.29 -2.20 -0.05 0.00 0.31 0.00 0.00 61.69 60.04 2aad s THR 32 Cb -0.07 -2.05 0.02 0.00 0.01 0.00 0.00 72.50 70.41 2aad s THR 32 CO 0.16 -0.53 0.15 -0.69 -0.69 0.00 0.00 174.62 173.03 2aad s VAL 33 N -2.77 -0.01 0.00 3.82 1.01 -0.04 -4.89 120.40 117.52 2aad s VAL 33 Ca 0.22 0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.23 2aad s VAL 33 Cb -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 36.38 36.14 2aad s VAL 33 CO 0.08 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.80 2aad n GLY 34 N 3.20 -1.35 0.27 4.51 0.00 -1.26 -1.67 105.19 108.89 2aad n GLY 34 Ca -0.15 -1.59 0.18 0.00 0.00 0.00 0.00 46.02 44.46 2aad n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2aad h SER 35 N 0.00 0.00 -0.58 1.61 0.02 -1.98 -2.62 113.55 109.99 2aad h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2aad h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 2aad h SER 35 CO 0.00 0.00 0.00 0.59 -1.14 0.00 0.00 176.83 176.28 2aad n ASN 36 N -2.94 5.06 -3.34 3.07 5.03 -1.26 -5.02 115.26 115.86 2aad n ASN 36 Ca -0.00 -2.68 -0.26 0.00 0.87 0.00 0.00 54.58 52.51 2aad n ASN 36 Cb 0.23 -0.61 0.03 0.00 -1.02 0.00 0.00 39.78 38.40 2aad n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 2aad n SER 37 N 0.79 -6.10 -4.76 6.41 7.64 -0.99 -4.94 113.62 111.66 2aad n SER 37 Ca 0.26 0.10 -0.33 0.00 1.01 0.00 0.00 58.87 59.91 2aad n SER 37 Cb 1.01 -2.20 -0.07 0.00 -1.01 0.00 0.00 64.21 61.93 2aad n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 2aad s TYR 38 N -1.50 3.27 0.62 1.43 2.02 -0.67 -3.93 117.35 118.58 2aad s TYR 38 Ca 0.28 0.21 -0.13 0.00 -0.37 0.00 0.00 57.07 57.06 2aad s TYR 38 Cb -0.03 -1.75 -0.03 0.00 -0.40 0.00 0.00 41.96 39.75 2aad s TYR 38 CO 0.68 0.54 1.04 -1.25 -1.57 0.00 0.00 175.55 174.99 2aad s PRO 39 N -1.56 3.34 0.05 -1.71 0.04 -1.26 -0.86 135.00 133.05 2aad s PRO 39 Ca 0.21 0.98 -0.01 0.00 0.04 0.00 0.00 61.00 62.22 2aad s PRO 39 Cb -0.12 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.34 2aad s PRO 39 CO 0.11 -0.78 -0.03 -1.59 0.04 0.00 0.00 177.00 174.76 2aad s LYS 40 N -4.65 0.62 0.37 4.56 -2.85 -0.97 -4.94 119.74 111.88 2aad s LYS 40 Ca 0.59 -1.22 -0.28 0.00 -1.00 0.00 0.00 55.97 54.06 2aad s LYS 40 Cb -0.13 0.21 -0.11 0.00 -2.06 0.00 0.00 37.83 35.74 2aad s LYS 40 CO 0.46 -0.11 1.49 0.21 0.10 0.00 0.00 175.35 177.50 2aad s LYS 41 N -3.92 4.12 -0.26 1.78 2.20 -1.26 -0.37 119.74 122.02 2aad s LYS 41 Ca 0.07 2.57 -0.07 0.00 -0.36 0.00 0.00 55.97 58.18 2aad s LYS 41 Cb 0.08 -2.97 -0.02 0.00 -1.51 0.00 0.00 37.83 33.41 2aad s LYS 41 CO -0.10 -0.53 0.07 -0.47 -0.36 0.00 0.00 175.35 173.96 2aad s TYR 42 N -1.03 3.10 -0.58 4.03 5.04 0.17 -4.69 117.35 123.39 2aad s TYR 42 Ca 0.53 -0.61 0.24 0.00 -2.44 0.00 0.00 57.07 54.80 2aad s TYR 42 Cb -0.46 -2.24 0.55 0.00 0.35 0.00 0.00 41.96 40.15 2aad s TYR 42 CO 0.62 -0.44 1.67 -0.91 -1.34 0.00 0.00 175.55 175.15 2aad h ASN 43 N 8.24 0.00 -4.50 4.32 4.21 -1.93 -3.38 115.58 122.53 2aad h ASN 43 Ca -0.36 -0.01 -0.27 0.00 1.21 0.00 0.00 56.30 56.87 2aad h ASN 43 Cb 1.16 0.00 0.11 0.00 -1.12 0.00 0.00 38.32 38.47 2aad h ASN 43 CO 0.59 0.00 -0.50 -3.20 -1.29 0.00 0.00 177.43 173.03 2aad n ASN 44 N -2.67 -4.28 -0.10 5.81 2.85 -1.26 -4.91 115.26 110.70 2aad n ASN 44 Ca 0.05 -0.40 0.12 0.00 -0.11 0.00 0.00 54.58 54.23 2aad n ASN 44 Cb 0.48 -3.76 0.49 0.00 1.24 0.00 0.00 39.78 38.23 2aad n ASN 44 CO 0.00 0.00 0.00 1.88 -2.11 0.00 0.00 177.26 177.03 2aad h TYR 45 N -1.78 0.47 0.00 1.20 0.05 -2.00 -0.29 116.97 114.62 2aad h TYR 45 Ca -0.41 0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.36 2aad h TYR 45 Cb 1.26 -0.15 -0.00 0.00 1.01 0.00 0.00 36.73 38.84 2aad h TYR 45 CO 0.35 0.22 -0.09 0.93 -1.05 0.00 0.00 178.16 178.51 2aad h GLU 46 N 0.44 0.00 -2.72 4.88 3.07 -1.94 -3.47 114.58 114.85 2aad h GLU 46 Ca 0.29 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.98 2aad h GLU 46 Cb 0.54 0.00 0.05 0.00 -0.84 0.00 0.00 28.75 28.50 2aad h GLU 46 CO -0.08 0.09 -0.28 0.41 -1.40 0.00 0.00 179.01 177.76 2aad n GLY 47 N -1.14 0.26 3.79 -3.84 0.00 -0.12 -5.01 105.19 99.13 2aad n GLY 47 Ca -0.03 -0.33 -0.35 0.00 0.00 0.00 0.00 46.02 45.32 2aad n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2aad s PHE 48 N -3.01 2.91 -1.21 1.61 0.08 -1.26 -4.96 117.98 112.14 2aad s PHE 48 Ca 0.20 1.57 -0.09 0.00 0.12 0.00 0.00 56.93 58.73 2aad s PHE 48 Cb -0.09 -3.15 0.20 0.00 -0.57 0.00 0.00 43.02 39.41 2aad s PHE 48 CO 0.25 -1.06 1.64 -3.47 -0.10 0.00 0.00 175.22 172.47 2aad n ASP 49 N -0.97 5.41 -4.76 1.36 2.03 -1.26 -5.02 116.55 113.33 2aad n ASP 49 Ca 0.10 -3.13 -0.37 0.00 0.52 0.00 0.00 54.79 51.91 2aad n ASP 49 Cb 0.52 -1.45 0.01 0.00 -0.72 0.00 0.00 41.12 39.47 2aad n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 2aad s PHE 50 N -0.07 2.66 -1.05 -0.67 0.08 -1.26 -4.92 117.98 112.76 2aad s PHE 50 Ca 0.38 1.51 0.26 0.00 0.12 0.00 0.00 56.93 59.20 2aad s PHE 50 Cb 0.04 -3.45 0.67 0.00 -0.57 0.00 0.00 43.02 39.71 2aad s PHE 50 CO 0.02 -1.87 1.53 0.43 -0.10 0.00 0.00 175.22 175.23 2aad n SER 51 N -0.90 0.43 -4.73 1.36 7.64 -1.26 -4.88 113.62 111.28 2aad n SER 51 Ca 0.10 -0.14 -0.23 0.00 1.01 0.00 0.00 58.87 59.60 2aad n SER 51 Cb 0.48 0.09 -0.06 0.00 -1.01 0.00 0.00 64.21 63.72 2aad n SER 51 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2aad s VAL 52 N -2.97 3.92 0.37 0.44 0.11 -1.26 -5.12 120.40 115.89 2aad s VAL 52 Ca 0.13 -1.62 -0.15 0.00 -2.93 0.00 0.00 61.98 57.40 2aad s VAL 52 Cb 0.18 -3.09 -0.09 0.00 -1.53 0.00 0.00 36.38 31.85 2aad s VAL 52 CO 0.65 -0.33 0.79 -0.94 -3.33 0.00 0.00 175.10 171.95 2aad s SER 53 N -3.65 6.75 0.76 3.54 1.04 -1.26 -5.06 113.70 115.82 2aad s SER 53 Ca 0.32 1.34 -0.11 0.00 0.48 0.00 0.00 55.95 57.98 2aad s SER 53 Cb -0.07 -2.40 0.04 0.00 0.10 0.00 0.00 66.02 63.69 2aad s SER 53 CO 0.22 -0.29 1.08 -0.55 0.98 0.00 0.00 173.24 174.68 2aad s SER 54 N -2.45 4.79 0.69 7.02 0.15 -1.26 -4.69 113.70 117.95 2aad s SER 54 Ca 0.55 1.58 -0.12 0.00 0.70 0.00 0.00 55.95 58.66 2aad s SER 54 Cb -0.10 -2.36 0.01 0.00 -1.71 0.00 0.00 66.02 61.86 2aad s SER 54 CO 0.20 -1.82 1.07 -2.16 1.20 0.00 0.00 173.24 171.73 2aad s PRO 55 N -5.03 2.87 0.01 5.44 0.04 -1.26 -4.90 135.00 132.17 2aad s PRO 55 Ca 0.60 1.06 0.08 0.00 0.04 0.00 0.00 61.00 62.78 2aad s PRO 55 Cb -0.15 -1.98 -0.03 0.00 0.04 0.00 0.00 34.50 32.38 2aad s PRO 55 CO 0.55 -1.16 -0.24 0.71 0.04 0.00 0.00 177.00 176.90 2aad s TYR 56 N -2.88 2.38 -0.00 0.56 2.02 -1.26 -3.66 117.35 114.51 2aad s TYR 56 Ca 0.60 -0.39 0.05 0.00 -0.37 0.00 0.00 57.07 56.96 2aad s TYR 56 Cb -0.15 -1.46 -0.01 0.00 -0.40 0.00 0.00 41.96 39.93 2aad s TYR 56 CO 0.51 0.08 -0.15 0.71 -1.57 0.00 0.00 175.55 175.13 2aad s TYR 57 N -0.74 1.36 0.03 2.71 2.02 -0.17 0.42 117.35 122.98 2aad s TYR 57 Ca 0.11 -0.28 0.08 0.00 -0.37 0.00 0.00 57.07 56.62 2aad s TYR 57 Cb -0.10 -0.86 -0.03 0.00 -0.40 0.00 0.00 41.96 40.57 2aad s TYR 57 CO 0.01 -0.01 -0.22 -1.83 -1.57 0.00 0.00 175.55 171.93 2aad s GLU 58 N -0.51 1.99 -0.00 -0.62 -1.05 0.50 -1.10 118.70 117.91 2aad s GLU 58 Ca 0.05 -1.01 0.00 0.00 -0.15 0.00 0.00 54.97 53.87 2aad s GLU 58 Cb -0.06 -2.10 0.00 0.00 -0.44 0.00 0.00 34.13 31.54 2aad s GLU 58 CO -0.00 0.54 0.00 -0.46 0.95 0.00 0.00 175.26 176.29 2aad s TRP 59 N -0.82 0.05 0.42 4.83 -0.11 -0.73 -2.29 118.94 120.29 2aad s TRP 59 Ca 0.13 0.01 -0.24 0.00 1.22 0.00 0.00 56.10 57.22 2aad s TRP 59 Cb -0.10 -0.07 -0.08 0.00 -1.50 0.00 0.00 33.47 31.71 2aad s TRP 59 CO 0.03 -0.02 1.12 -1.25 -4.62 0.00 0.00 176.95 172.21 2aad s PRO 60 N 0.17 4.02 -0.11 5.86 0.05 -1.26 -0.36 135.00 143.38 2aad s PRO 60 Ca -0.01 1.68 0.02 0.00 0.05 0.00 0.00 61.00 62.74 2aad s PRO 60 Cb -0.02 -2.55 -0.01 0.00 0.05 0.00 0.00 34.50 31.97 2aad s PRO 60 CO -0.00 -0.31 -0.18 -1.50 0.05 0.00 0.00 177.00 175.06 2aad s ILE 61 N -1.55 2.63 -0.06 0.56 2.07 -1.06 -4.59 121.20 119.19 2aad s ILE 61 Ca 0.59 -0.82 -0.02 0.00 -1.41 0.00 0.00 60.65 58.99 2aad s ILE 61 Cb -0.26 -2.06 -0.04 0.00 0.13 0.00 0.00 42.46 40.23 2aad s ILE 61 CO 0.33 0.54 0.03 -0.76 -1.91 0.00 0.00 174.94 173.17 2aad s LEU 62 N 0.26 3.72 0.50 8.50 1.43 -1.26 -4.38 118.68 127.45 2aad s LEU 62 Ca -0.12 0.16 0.21 0.00 -1.03 0.00 0.00 54.13 53.35 2aad s LEU 62 Cb -0.16 -1.95 1.29 0.00 0.03 0.00 0.00 46.19 45.40 2aad s LEU 62 CO 0.07 0.35 2.08 0.77 0.23 0.00 0.00 176.35 179.84 2aad h SER 63 N 4.84 0.00 1.05 2.29 4.64 -1.95 -2.10 113.55 122.32 2aad h SER 63 Ca -0.51 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.81 2aad h SER 63 Cb 1.19 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.28 2aad h SER 63 CO 0.56 0.11 -0.00 0.77 -0.87 0.00 0.00 176.83 177.40 2aad h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.98 -3.46 113.55 117.72 2aad h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2aad h SER 64 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 2aad h SER 64 CO 0.01 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.59 2aad n GLY 65 N 0.07 0.78 3.81 -0.77 0.00 -0.79 -5.05 105.19 103.24 2aad n GLY 65 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 2aad n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2aad s ASP 66 N -2.35 5.40 -0.01 1.61 1.01 -1.26 -4.97 116.67 116.11 2aad s ASP 66 Ca 0.00 1.70 -0.25 0.00 0.71 0.00 0.00 52.55 54.71 2aad s ASP 66 Cb 0.00 -2.51 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 2aad s ASP 66 CO 0.00 -1.43 0.76 -0.69 0.21 0.00 0.00 175.17 174.02 2aad s VAL 67 N -2.85 4.88 0.32 -1.27 1.01 -1.26 -4.25 120.40 116.99 2aad s VAL 67 Ca 0.60 1.59 -0.29 0.00 0.00 0.00 0.00 61.98 63.88 2aad s VAL 67 Cb -0.15 -4.10 -0.11 0.00 0.00 0.00 0.00 36.38 32.01 2aad s VAL 67 CO 0.50 0.30 1.55 0.00 0.00 0.00 0.00 175.10 177.45 2aad n TYR 68 N 3.33 2.88 -1.09 5.22 9.36 -1.26 -4.89 117.16 130.72 2aad n TYR 68 Ca -0.01 0.32 0.00 0.00 3.32 0.00 0.00 57.90 61.53 2aad n TYR 68 Cb 0.51 -2.57 0.00 0.00 -0.63 0.00 0.00 39.34 36.65 2aad n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 2aad n SER 69 N 1.58 0.00 0.00 2.98 3.41 -1.26 -5.09 113.62 115.24 2aad n SER 69 Ca 0.06 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 57.67 2aad n SER 69 Cb 0.37 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.32 2aad n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2aad n GLY 70 N 0.00 3.35 7.00 5.00 0.00 -1.26 -4.74 105.19 114.54 2aad n GLY 70 Ca 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.29 2aad n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2aad n GLY 71 N -1.90 -0.23 3.68 -0.02 0.00 -1.26 -4.79 105.19 100.68 2aad n GLY 71 Ca 0.00 -1.04 -0.49 0.00 0.00 0.00 0.00 46.02 44.49 2aad n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2aad n SER 72 N 0.11 3.21 0.04 1.61 2.88 -1.26 -4.83 113.62 115.39 2aad n SER 72 Ca 0.00 1.01 0.13 0.00 -1.33 0.00 0.00 58.87 58.68 2aad n SER 72 Cb 0.00 -1.35 0.42 0.00 -0.75 0.00 0.00 64.21 62.53 2aad n SER 72 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 2aad n PRO 73 N 5.76 0.13 0.00 -1.46 -0.04 -1.26 -5.03 135.00 133.09 2aad n PRO 73 Ca 0.22 0.08 0.00 0.00 -0.04 0.00 0.00 63.50 63.75 2aad n PRO 73 Cb 0.27 -1.62 0.00 0.00 -0.04 0.00 0.00 33.50 32.11 2aad n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2aad n GLY 74 N 1.42 -1.65 0.01 0.55 0.00 -1.26 -4.46 105.19 99.80 2aad n GLY 74 Ca 0.06 -1.32 0.08 0.00 0.00 0.00 0.00 46.02 44.84 2aad n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2aad n ALA 75 N 0.66 4.22 -2.61 4.61 0.00 -1.26 -5.00 120.51 121.14 2aad n ALA 75 Ca 0.00 -0.49 -0.37 0.00 0.00 0.00 0.00 53.44 52.59 2aad n ALA 75 Cb 0.00 -0.62 -0.06 0.00 0.00 0.00 0.00 19.45 18.77 2aad n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2aad s ASP 76 N -2.61 6.67 0.01 0.00 1.01 -1.26 -1.34 116.67 119.15 2aad s ASP 76 Ca 0.07 0.80 -0.01 0.00 0.71 0.00 0.00 52.55 54.12 2aad s ASP 76 Cb 0.13 -2.19 -0.01 0.00 1.01 0.00 0.00 42.92 41.86 2aad s ASP 76 CO 0.70 0.29 0.00 -0.13 0.21 0.00 0.00 175.17 176.24 2aad s ARG 77 N -1.37 0.21 -0.18 8.23 1.81 -0.50 -2.56 118.95 124.58 2aad s ARG 77 Ca 0.25 -0.34 -0.07 0.00 -1.72 0.00 0.00 55.73 53.86 2aad s ARG 77 Cb -0.15 0.08 -0.04 0.00 -0.45 0.00 0.00 34.95 34.39 2aad s ARG 77 CO 0.14 -0.04 0.04 0.08 -0.68 0.00 0.00 175.30 174.84 2aad s VAL 78 N -0.87 4.60 -0.27 3.52 1.01 0.52 -0.27 120.40 128.63 2aad s VAL 78 Ca -0.10 -0.10 -0.05 0.00 0.00 0.00 0.00 61.98 61.73 2aad s VAL 78 Cb -0.06 -3.06 0.01 0.00 0.00 0.00 0.00 36.38 33.27 2aad s VAL 78 CO -0.00 0.47 0.03 -0.69 0.00 0.00 0.00 175.10 174.90 2aad s VAL 79 N 0.37 3.64 0.32 2.92 1.01 -0.18 -1.77 120.40 126.71 2aad s VAL 79 Ca 0.02 -0.72 0.05 0.00 0.00 0.00 0.00 61.98 61.32 2aad s VAL 79 Cb -0.13 -2.83 -0.06 0.00 0.00 0.00 0.00 36.38 33.36 2aad s VAL 79 CO 0.01 0.17 0.02 0.72 0.00 0.00 0.00 175.10 176.01 2aad s PHE 80 N 1.46 2.04 0.00 5.22 -0.12 -0.26 0.19 117.98 126.51 2aad s PHE 80 Ca 0.03 -0.84 0.00 0.00 -0.05 0.00 0.00 56.93 56.07 2aad s PHE 80 Cb -0.17 -1.31 0.00 0.00 -0.63 0.00 0.00 43.02 40.91 2aad s PHE 80 CO 0.00 0.15 0.00 0.27 -0.05 0.00 0.00 175.22 175.59 2aad n ASN 81 N -0.70 1.42 0.26 1.98 0.23 -0.77 -1.00 115.26 116.67 2aad n ASN 81 Ca -0.04 -0.97 0.16 0.00 -0.53 0.00 0.00 54.58 53.20 2aad n ASN 81 Cb 0.66 0.00 0.87 0.00 -2.08 0.00 0.00 39.78 39.23 2aad n ASN 81 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 2aad h GLU 82 N 0.00 0.00 -0.22 -3.83 4.39 -1.84 -1.70 114.58 111.38 2aad h GLU 82 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2aad h GLU 82 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 2aad h GLU 82 CO 0.00 0.00 0.00 0.09 -1.16 0.00 0.00 179.01 177.94 2aad n ASN 83 N -3.85 2.99 -3.00 1.42 5.03 -1.26 -4.95 115.26 111.64 2aad n ASN 83 Ca -0.01 -1.93 -0.18 0.00 0.87 0.00 0.00 54.58 53.33 2aad n ASN 83 Cb 0.18 -0.13 0.07 0.00 -1.02 0.00 0.00 39.78 38.88 2aad n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 2aad n ASN 84 N 1.24 -4.49 -4.83 6.41 4.05 -0.64 -5.01 115.26 111.98 2aad n ASN 84 Ca 0.17 -0.46 -0.37 0.00 0.45 0.00 0.00 54.58 54.38 2aad n ASN 84 Cb 0.56 -4.20 -0.07 0.00 1.23 0.00 0.00 39.78 37.30 2aad n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 2aad s GLN 85 N -5.78 3.72 0.04 1.20 -0.21 -1.26 -4.90 119.66 112.49 2aad s GLN 85 Ca 0.33 -0.07 -0.30 0.00 0.02 0.00 0.00 55.36 55.33 2aad s GLN 85 Cb -0.15 -3.26 -0.05 0.00 1.00 0.00 0.00 33.01 30.55 2aad s GLN 85 CO 0.59 0.62 1.16 -1.17 -2.12 0.00 0.00 175.29 174.37 2aad s LEU 86 N -0.60 4.36 -0.18 2.90 0.20 -1.26 -1.85 118.68 122.24 2aad s LEU 86 Ca 0.14 1.94 0.06 0.00 0.69 0.00 0.00 54.13 56.96 2aad s LEU 86 Cb -0.12 -3.58 -0.22 0.00 -0.43 0.00 0.00 46.19 41.84 2aad s LEU 86 CO 0.04 -0.44 0.11 0.00 -0.29 0.00 0.00 176.35 175.77 2aad n ALA 87 N 4.01 1.35 0.00 5.97 0.00 0.13 -4.85 120.51 127.11 2aad n ALA 87 Ca 0.09 -1.01 0.00 0.00 0.00 0.00 0.00 53.44 52.52 2aad n ALA 87 Cb 0.47 -0.36 0.00 0.00 0.00 0.00 0.00 19.45 19.56 2aad n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2aad n GLY 88 N 1.96 0.52 3.21 0.00 0.00 -1.13 -4.64 105.19 105.11 2aad n GLY 88 Ca -0.35 -0.99 -0.33 0.00 0.00 0.00 0.00 46.02 44.35 2aad n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2aad s VAL 89 N -2.00 2.33 0.33 1.61 1.01 -1.26 -1.01 120.40 121.40 2aad s VAL 89 Ca 0.00 -0.89 0.03 0.00 0.00 0.00 0.00 61.98 61.13 2aad s VAL 89 Cb 0.00 -1.96 -0.05 0.00 0.00 0.00 0.00 36.38 34.37 2aad s VAL 89 CO 0.00 0.53 0.08 0.27 0.00 0.00 0.00 175.10 175.98 2aad s ILE 90 N 0.84 0.97 -0.04 2.22 -4.36 0.63 -1.80 121.20 119.65 2aad s ILE 90 Ca -0.06 -2.00 -0.20 0.00 -0.26 0.00 0.00 60.65 58.13 2aad s ILE 90 Cb -0.15 -2.69 0.04 0.00 1.25 0.00 0.00 42.46 40.91 2aad s ILE 90 CO -0.02 0.00 0.45 0.28 0.24 0.00 0.00 174.94 175.90 2aad s THR 91 N -3.37 0.03 -0.54 8.37 -1.32 -0.15 -1.42 115.64 117.24 2aad s THR 91 Ca 0.35 -0.27 0.25 0.00 -1.21 0.00 0.00 61.69 60.81 2aad s THR 91 Cb 0.08 -0.75 0.31 0.00 -1.51 0.00 0.00 72.50 70.63 2aad s THR 91 CO 0.15 -0.15 1.73 0.45 -2.21 0.00 0.00 174.62 174.59 2aad h HIS 92 N 3.74 0.00 -2.61 9.09 3.86 -1.40 -1.10 115.15 126.72 2aad h HIS 92 Ca -0.29 0.00 -0.52 0.00 -1.16 0.00 0.00 60.37 58.40 2aad h HIS 92 Cb 1.16 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.68 2aad h HIS 92 CO 0.46 0.00 1.05 0.99 0.86 0.00 0.00 177.93 181.29 2aad s THR 93 N -3.20 2.40 -0.13 2.45 2.01 -1.26 -1.61 115.64 116.29 2aad s THR 93 Ca 0.08 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.18 2aad s THR 93 Cb 0.09 -3.07 0.00 0.00 0.01 0.00 0.00 72.50 69.54 2aad s THR 93 CO 0.60 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.14 2aad n GLY 94 N 4.09 0.48 3.35 4.40 0.00 -1.26 -4.82 105.19 111.44 2aad n GLY 94 Ca 0.17 -0.22 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 2aad n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2aad s ALA 95 N -1.88 2.29 0.38 4.61 0.00 -0.64 -4.95 121.76 121.56 2aad s ALA 95 Ca 0.00 -1.12 -0.26 0.00 0.00 0.00 0.00 51.96 50.58 2aad s ALA 95 Cb 0.00 -0.63 -0.09 0.00 0.00 0.00 0.00 23.12 22.40 2aad s ALA 95 CO 0.00 0.54 1.18 -1.54 0.00 0.00 0.00 175.76 175.94 2aad s SER 96 N -0.75 6.65 1.03 0.00 1.04 -1.26 -4.67 113.70 115.73 2aad s SER 96 Ca 0.11 2.38 0.00 0.00 0.48 0.00 0.00 55.95 58.92 2aad s SER 96 Cb -0.10 -2.62 0.00 0.00 0.10 0.00 0.00 66.02 63.40 2aad s SER 96 CO -0.00 -0.59 0.00 0.61 0.98 0.00 0.00 173.24 174.24 2aad n GLY 97 N 0.72 2.86 1.63 7.32 0.00 -1.26 -1.44 105.19 115.02 2aad n GLY 97 Ca 0.03 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.80 2aad n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2aad n ASN 98 N 1.60 4.34 -4.48 1.61 4.13 -1.26 -4.96 115.26 116.23 2aad n ASN 98 Ca 0.00 -2.81 -0.29 0.00 1.68 0.00 0.00 54.58 53.16 2aad n ASN 98 Cb 0.00 -0.67 0.14 0.00 -1.54 0.00 0.00 39.78 37.71 2aad n ASN 98 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 2aad s ASN 99 N -0.61 3.78 0.07 6.41 0.01 -0.52 -5.02 114.94 119.07 2aad s ASN 99 Ca 0.41 0.43 0.01 0.00 -0.71 0.00 0.00 52.86 53.00 2aad s ASN 99 Cb 0.32 -0.69 -0.04 0.00 0.41 0.00 0.00 41.25 41.26 2aad s ASN 99 CO 0.11 -2.32 -0.06 -0.36 -1.51 0.00 0.00 177.10 172.96 2aad s PHE 100 N -3.70 0.73 0.15 2.20 0.08 -1.26 -4.32 117.98 111.86 2aad s PHE 100 Ca 0.68 -0.88 0.05 0.00 0.12 0.00 0.00 56.93 56.91 2aad s PHE 100 Cb -0.07 -0.45 -0.04 0.00 -0.57 0.00 0.00 43.02 41.89 2aad s PHE 100 CO 0.51 -0.20 -0.11 0.14 -0.10 0.00 0.00 175.22 175.45 2aad s VAL 101 N -3.27 1.24 0.34 -0.44 -7.23 -0.42 -4.92 120.40 105.69 2aad s VAL 101 Ca 0.06 -2.03 -0.14 0.00 -1.81 0.00 0.00 61.98 58.06 2aad s VAL 101 Cb 0.03 -1.82 -0.09 0.00 0.56 0.00 0.00 36.38 35.07 2aad s VAL 101 CO -0.05 -0.69 0.74 -1.61 -0.31 0.00 0.00 175.10 173.18 2aad s GLU 102 N -3.59 3.97 0.34 4.82 2.02 -1.26 -0.98 118.70 124.02 2aad s GLU 102 Ca 0.16 0.64 -0.25 0.00 0.02 0.00 0.00 54.97 55.54 2aad s GLU 102 Cb 0.01 -2.42 -0.10 0.00 0.10 0.00 0.00 34.13 31.72 2aad s GLU 102 CO 0.01 0.13 0.95 0.00 0.02 0.00 0.00 175.26 176.37