#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 4.35 0.41 -3.56 0.00 3.32 -0.62 -3.44 116.42 116.87 2aad h ASP 3 Ca -0.47 -0.38 -0.38 0.00 0.02 0.00 0.00 57.03 55.82 2aad h ASP 3 Cb 1.21 -0.13 -0.33 0.00 0.22 0.00 0.00 39.33 40.30 2aad h ASP 3 CO 0.66 1.23 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.34 2aad s TYR 4 N -2.96 0.59 -0.18 4.55 2.02 -0.38 -4.93 117.35 116.07 2aad s TYR 4 Ca -0.04 -0.13 0.00 0.00 -0.37 0.00 0.00 57.07 56.53 2aad s TYR 4 Cb 0.08 -0.53 0.04 0.00 -0.40 0.00 0.00 41.96 41.15 2aad s TYR 4 CO 0.87 -0.14 -0.10 0.95 -1.57 0.00 0.00 175.55 175.56 2aad s THR 5 N 0.72 1.50 -0.56 -0.71 -4.23 -1.26 0.63 115.64 111.72 2aad s THR 5 Ca -0.09 -0.81 -0.05 0.00 -1.18 0.00 0.00 61.69 59.56 2aad s THR 5 Cb -0.12 -1.54 0.15 0.00 1.34 0.00 0.00 72.50 72.32 2aad s THR 5 CO -0.00 0.25 0.39 0.00 -0.54 0.00 0.00 174.62 174.72 2aad n GLY 7 N 4.12 2.72 0.03 0.00 0.00 -1.26 -0.82 105.19 109.98 2aad n GLY 7 Ca 0.02 0.06 0.11 0.00 0.00 0.00 0.00 46.02 46.22 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 10.03 0.58 -4.74 1.61 7.64 -1.26 -4.92 113.62 122.55 2aad n SER 8 Ca 0.00 -0.22 -0.41 0.00 1.01 0.00 0.00 58.87 59.25 2aad n SER 8 Cb 0.00 0.97 -0.05 0.00 -1.01 0.00 0.00 64.21 64.12 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 -4.01 7.39 -0.21 6.43 0.01 -0.00 -5.05 114.94 119.51 2aad s ASN 9 Ca 0.02 1.67 -0.06 0.00 -0.71 0.00 0.00 52.86 53.78 2aad s ASN 9 Cb 0.14 -2.54 -0.03 0.00 0.41 0.00 0.00 41.25 39.23 2aad s ASN 9 CO 0.82 -0.02 0.04 0.00 -1.51 0.00 0.00 177.10 176.43 2aad s TYR 11 N 0.97 1.60 0.39 0.00 2.02 0.20 -4.99 117.35 117.54 2aad s TYR 11 Ca 0.03 -0.35 0.07 0.00 -0.37 0.00 0.00 57.07 56.45 2aad s TYR 11 Cb -0.14 -0.97 0.00 0.00 -0.40 0.00 0.00 41.96 40.45 2aad s TYR 11 CO 0.02 0.05 0.52 -1.54 -1.57 0.00 0.00 175.55 173.03 2aad s SER 12 N -0.99 5.72 0.34 2.29 1.04 -1.26 0.17 113.70 121.01 2aad s SER 12 Ca 0.06 -0.36 0.02 0.00 0.48 0.00 0.00 55.95 56.15 2aad s SER 12 Cb -0.08 -0.85 0.62 0.00 0.10 0.00 0.00 66.02 65.81 2aad s SER 12 CO 0.01 -0.63 1.99 0.28 0.98 0.00 0.00 173.24 175.87 2aad h SER 13 N 0.76 0.76 -0.55 7.02 0.02 -1.98 -2.07 113.55 117.52 2aad h SER 13 Ca -0.42 -0.01 -0.06 0.00 -0.84 0.00 0.00 61.79 60.45 2aad h SER 13 Cb 1.27 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.60 2aad h SER 13 CO 0.49 0.53 0.12 0.77 -1.14 0.00 0.00 176.83 177.60 2aad h SER 14 N 0.89 0.88 -0.53 3.07 4.64 -1.98 0.69 113.55 121.22 2aad h SER 14 Ca 0.27 -0.18 -0.10 0.00 -0.47 0.00 0.00 61.79 61.31 2aad h SER 14 Cb -0.02 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 61.82 2aad h SER 14 CO -0.07 0.87 -0.07 0.44 -0.87 0.00 0.00 176.83 177.13 2aad h ASP 15 N 0.89 0.99 -0.12 4.97 3.32 -1.78 -1.10 116.42 123.59 2aad h ASP 15 Ca 0.19 -0.30 -0.08 0.00 0.02 0.00 0.00 57.03 56.86 2aad h ASP 15 Cb 0.35 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.64 2aad h ASP 15 CO 0.00 1.08 -0.22 0.58 -1.72 0.00 0.00 179.24 178.96 2aad h VAL 16 N 0.90 1.38 -0.72 -1.35 2.07 -0.94 -2.33 116.25 115.25 2aad h VAL 16 Ca 0.15 -1.48 0.04 0.00 0.82 0.00 0.00 66.70 66.22 2aad h VAL 16 Cb 0.62 2.05 -0.05 0.00 -1.52 0.00 0.00 31.29 32.39 2aad h VAL 16 CO 0.04 0.43 0.45 0.28 0.02 0.00 0.00 177.57 178.79 2aad h SER 17 N -0.06 0.73 -0.05 0.57 0.02 0.46 -1.70 113.55 113.52 2aad h SER 17 Ca 0.01 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 2aad h SER 17 Cb 0.80 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 63.18 2aad h SER 17 CO 0.05 0.50 0.01 0.74 -1.14 0.00 0.00 176.83 176.99 2aad h THR 18 N 0.87 0.98 0.11 -2.27 2.02 -1.12 -1.98 112.91 111.52 2aad h THR 18 Ca 0.30 -0.01 0.01 0.00 0.77 0.00 0.00 66.41 67.47 2aad h THR 18 Cb 0.05 0.95 -0.02 0.00 -1.74 0.00 0.00 68.15 67.40 2aad h THR 18 CO -0.12 0.01 -0.13 0.00 0.37 0.00 0.00 175.52 175.64 2aad h ALA 19 N 1.03 -0.25 -0.63 6.16 0.00 -1.25 -2.87 119.26 121.45 2aad h ALA 19 Ca 0.02 -0.03 0.13 0.00 0.00 0.00 0.00 54.91 55.03 2aad h ALA 19 Cb 0.01 0.20 -0.10 0.00 0.00 0.00 0.00 17.79 17.91 2aad h ALA 19 CO -0.03 -0.66 0.09 0.37 0.00 0.00 0.00 179.25 179.03 2aad h GLN 20 N -0.28 0.20 -0.68 0.00 4.15 -1.20 -0.41 115.11 116.89 2aad h GLN 20 Ca 0.01 -0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.43 2aad h GLN 20 Cb 0.28 -0.05 -0.04 0.00 0.21 0.00 0.00 27.48 27.89 2aad h GLN 20 CO -0.05 0.14 0.44 0.00 -1.93 0.00 0.00 178.83 177.42 2aad h ALA 21 N 1.53 0.87 -0.37 3.38 0.00 -1.17 0.26 119.26 123.77 2aad h ALA 21 Ca 0.34 -0.04 -0.11 0.00 0.00 0.00 0.00 54.91 55.10 2aad h ALA 21 Cb 0.54 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 2aad h ALA 21 CO -0.47 0.25 -0.19 0.00 0.00 0.00 0.00 179.25 178.84 2aad h ALA 22 N 1.26 0.52 -0.05 0.00 0.00 -1.13 -2.16 119.26 117.69 2aad h ALA 22 Ca 0.26 -0.36 0.03 0.00 0.00 0.00 0.00 54.91 54.84 2aad h ALA 22 Cb -0.06 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 2aad h ALA 22 CO -0.07 0.46 -0.17 0.78 0.00 0.00 0.00 179.25 180.25 2aad h GLY 23 N 0.57 -0.18 1.04 0.00 0.00 -0.37 -1.83 103.07 102.29 2aad h GLY 23 Ca 0.08 0.20 -0.09 0.00 0.00 0.00 0.00 47.33 47.52 2aad h GLY 23 CO 0.06 -0.16 -0.05 -1.82 0.00 0.00 0.00 176.54 174.57 2aad h TYR 24 N -0.25 1.04 -0.61 5.60 5.03 -0.52 -2.06 116.97 125.19 2aad h TYR 24 Ca 0.07 -0.20 -0.00 0.00 2.58 0.00 0.00 58.73 61.18 2aad h TYR 24 Cb 0.35 -0.26 -0.03 0.00 1.55 0.00 0.00 36.73 38.33 2aad h TYR 24 CO -0.24 0.97 0.37 -0.22 -1.32 0.00 0.00 178.16 177.72 2aad h LYS 25 N 0.81 0.83 0.00 1.82 3.11 -1.18 0.11 116.57 122.07 2aad h LYS 25 Ca 0.14 -0.07 -0.09 0.00 -2.81 0.00 0.00 60.65 57.82 2aad h LYS 25 Cb 0.59 -0.17 -0.01 0.00 -1.00 0.00 0.00 32.23 31.63 2aad h LYS 25 CO 0.04 0.59 -0.43 -0.07 -2.81 0.00 0.00 179.45 176.76 2aad h LEU 26 N 0.83 0.00 0.39 5.20 3.38 -1.18 -2.70 115.31 121.23 2aad h LEU 26 Ca 0.22 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.17 2aad h LEU 26 Cb -0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 2aad h LEU 26 CO -0.04 0.43 -0.19 -0.74 0.09 0.00 0.00 178.44 178.00 2aad h HIS 27 N 0.00 -0.48 0.00 1.13 2.76 -0.55 -0.87 115.15 117.14 2aad h HIS 27 Ca -0.00 -0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.13 2aad h HIS 27 Cb 0.85 0.16 -0.00 0.00 1.55 0.00 0.00 27.41 29.97 2aad h HIS 27 CO 0.00 -0.25 -0.10 1.05 -1.30 0.00 0.00 177.93 177.33 2aad h GLU 28 N -0.61 0.00 -0.01 5.26 4.11 -0.72 -2.17 114.58 120.45 2aad h GLU 28 Ca -0.05 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.38 2aad h GLU 28 Cb 0.45 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.70 2aad h GLU 28 CO 0.09 0.10 -0.13 -0.25 0.07 0.00 0.00 179.01 178.89 2aad n ASP 29 N -3.85 0.97 -3.00 3.06 8.00 -1.03 -4.91 116.55 115.79 2aad n ASP 29 Ca -0.02 -1.00 -0.17 0.00 0.71 0.00 0.00 54.79 54.31 2aad n ASP 29 Cb 0.20 0.04 0.07 0.00 -0.02 0.00 0.00 41.12 41.40 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 1.26 -0.25 3.33 0.44 0.00 -0.79 -5.00 105.19 104.18 2aad n GLY 30 Ca 0.15 0.05 -0.28 0.00 0.00 0.00 0.00 46.02 45.94 2aad n GLY 30 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2aad s GLU 31 N -5.73 1.57 0.22 1.61 2.56 -0.40 -5.05 118.70 113.48 2aad s GLU 31 Ca 0.31 -1.13 0.06 0.00 0.00 0.00 0.00 54.97 54.21 2aad s GLU 31 Cb -0.14 -1.81 -0.05 0.00 2.00 0.00 0.00 34.13 34.13 2aad s GLU 31 CO 0.59 0.46 -0.07 0.99 -0.56 0.00 0.00 175.26 176.66 2aad s THR 32 N -0.89 1.41 -0.05 -1.70 2.01 -1.26 -4.25 115.64 110.92 2aad s THR 32 Ca 0.11 -2.11 -0.13 0.00 0.31 0.00 0.00 61.69 59.87 2aad s THR 32 Cb -0.10 -2.20 0.02 0.00 0.01 0.00 0.00 72.50 70.23 2aad s THR 32 CO 0.03 -0.47 0.29 0.54 -0.69 0.00 0.00 174.62 174.32 2aad s VAL 33 N -3.17 0.04 0.00 3.82 0.11 0.77 -4.90 120.40 117.07 2aad s VAL 33 Ca 0.25 -0.33 0.00 0.00 -2.93 0.00 0.00 61.98 58.97 2aad s VAL 33 Cb 0.03 -0.53 0.00 0.00 -1.53 0.00 0.00 36.38 34.35 2aad s VAL 33 CO 0.08 -0.18 0.00 0.61 -3.33 0.00 0.00 175.10 172.28 2aad n GLY 34 N 1.89 0.81 0.27 6.54 0.00 -1.26 -1.08 105.19 112.35 2aad n GLY 34 Ca -0.19 -1.70 0.13 0.00 0.00 0.00 0.00 46.02 44.27 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 0.04 1.61 0.02 -1.97 -1.05 113.55 112.20 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 0.10 -0.07 0.59 -1.14 0.00 0.00 176.83 176.31 2aad n ASN 36 N -3.64 1.57 -2.96 3.07 5.03 -1.26 -5.02 115.26 112.05 2aad n ASN 36 Ca -0.02 -1.43 -0.03 0.00 0.87 0.00 0.00 54.58 53.98 2aad n ASN 36 Cb 0.21 0.04 0.00 0.00 -1.02 0.00 0.00 39.78 39.02 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 0.12 -7.76 -4.71 6.41 7.64 -0.40 -5.00 113.62 109.92 2aad n SER 37 Ca 0.17 0.15 -0.30 0.00 1.01 0.00 0.00 58.87 59.89 2aad n SER 37 Cb 0.38 -5.27 -0.08 0.00 -1.01 0.00 0.00 64.21 58.23 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 -2.85 3.05 0.72 1.43 2.02 -0.24 -4.18 117.35 117.30 2aad s TYR 38 Ca 0.09 0.01 -0.11 0.00 -0.37 0.00 0.00 57.07 56.69 2aad s TYR 38 Cb -0.02 -1.57 0.03 0.00 -0.40 0.00 0.00 41.96 39.99 2aad s TYR 38 CO 0.74 0.49 1.07 -1.25 -1.57 0.00 0.00 175.55 175.04 2aad s PRO 39 N -2.28 2.67 0.09 -1.71 0.04 -1.26 -0.16 135.00 132.38 2aad s PRO 39 Ca 0.26 1.05 -0.04 0.00 0.04 0.00 0.00 61.00 62.31 2aad s PRO 39 Cb -0.12 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.44 2aad s PRO 39 CO 0.19 -1.32 0.09 -1.59 0.04 0.00 0.00 177.00 174.41 2aad s LYS 40 N -4.97 0.80 0.35 4.56 -2.85 -0.99 -4.93 119.74 111.71 2aad s LYS 40 Ca 0.59 -1.17 -0.29 0.00 -1.00 0.00 0.00 55.97 54.11 2aad s LYS 40 Cb -0.15 0.28 -0.11 0.00 -2.06 0.00 0.00 37.83 35.79 2aad s LYS 40 CO 0.55 -0.22 1.40 0.21 0.10 0.00 0.00 175.35 177.39 2aad s LYS 41 N -3.93 4.24 -0.35 1.78 2.20 -1.26 -0.93 119.74 121.49 2aad s LYS 41 Ca 0.10 2.39 -0.10 0.00 -0.36 0.00 0.00 55.97 58.00 2aad s LYS 41 Cb 0.06 -3.03 0.02 0.00 -1.51 0.00 0.00 37.83 33.37 2aad s LYS 41 CO -0.07 -0.36 0.18 -0.47 -0.36 0.00 0.00 175.35 174.27 2aad s TYR 42 N -1.04 3.22 0.15 4.03 5.04 0.60 -4.75 117.35 124.61 2aad s TYR 42 Ca 0.51 -0.83 0.20 0.00 -2.44 0.00 0.00 57.07 54.52 2aad s TYR 42 Cb -0.43 -2.40 0.75 0.00 0.35 0.00 0.00 41.96 40.23 2aad s TYR 42 CO 0.57 -0.58 1.76 -0.91 -1.34 0.00 0.00 175.55 175.05 2aad h ASN 43 N 8.40 0.00 -3.77 4.32 -0.26 -1.94 -3.37 115.58 118.96 2aad h ASN 43 Ca -0.28 0.00 -0.20 0.00 -0.56 0.00 0.00 56.30 55.26 2aad h ASN 43 Cb 1.12 0.00 0.08 0.00 -1.06 0.00 0.00 38.32 38.46 2aad h ASN 43 CO 0.65 0.33 -0.39 -3.20 -1.06 0.00 0.00 177.43 173.75 2aad n ASN 44 N -3.49 -3.32 0.21 5.81 5.15 -1.26 -4.92 115.26 113.44 2aad n ASN 44 Ca -0.00 -0.31 0.05 0.00 -0.60 0.00 0.00 54.58 53.72 2aad n ASN 44 Cb 0.48 -2.96 0.45 0.00 -0.53 0.00 0.00 39.78 37.22 2aad n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 2aad h TYR 45 N -1.27 0.00 0.00 1.20 0.05 -2.00 -2.41 116.97 112.54 2aad h TYR 45 Ca -0.31 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.47 2aad h TYR 45 Cb 1.19 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.93 2aad h TYR 45 CO 0.25 0.27 0.00 0.39 -1.05 0.00 0.00 178.16 178.03 2aad n GLU 46 N -4.12 0.22 -3.19 4.88 4.71 -1.26 -4.94 120.64 116.94 2aad n GLU 46 Ca -0.02 0.28 -0.16 0.00 -0.01 0.00 0.00 57.16 57.25 2aad n GLU 46 Cb 0.33 -1.81 0.05 0.00 -1.01 0.00 0.00 31.44 29.00 2aad n GLU 46 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2aad n GLY 47 N 0.80 -0.07 3.76 0.62 0.00 -0.91 -4.99 105.19 104.40 2aad n GLY 47 Ca 0.04 -0.06 -0.40 0.00 0.00 0.00 0.00 46.02 45.61 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 -3.19 2.47 -1.16 1.61 0.08 -1.26 -4.90 117.98 111.63 2aad s PHE 48 Ca 0.38 1.30 -0.07 0.00 0.12 0.00 0.00 56.93 58.65 2aad s PHE 48 Cb -0.17 -3.87 0.25 0.00 -0.57 0.00 0.00 43.02 38.66 2aad s PHE 48 CO 0.47 -2.84 1.53 -3.47 -0.10 0.00 0.00 175.22 170.81 2aad n ASP 49 N -0.29 5.79 -4.75 1.36 2.03 -1.26 -4.98 116.55 114.45 2aad n ASP 49 Ca 0.06 -3.23 -0.41 0.00 0.52 0.00 0.00 54.79 51.73 2aad n ASP 49 Cb 0.42 -1.38 -0.03 0.00 -0.72 0.00 0.00 41.12 39.42 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 -1.23 3.24 0.19 -0.67 0.08 -1.26 -4.92 117.98 113.40 2aad s PHE 50 Ca 0.35 1.30 -0.12 0.00 0.12 0.00 0.00 56.93 58.58 2aad s PHE 50 Cb 0.03 -3.60 0.11 0.00 -0.57 0.00 0.00 43.02 38.99 2aad s PHE 50 CO 0.04 -1.77 1.84 1.03 -0.10 0.00 0.00 175.22 176.25 2aad h SER 51 N 4.80 0.76 -4.03 1.36 0.87 -1.93 -3.44 113.55 111.94 2aad h SER 51 Ca -0.46 -0.05 -0.48 0.00 -1.23 0.00 0.00 61.79 59.57 2aad h SER 51 Cb 1.22 -0.19 0.02 0.00 -0.44 0.00 0.00 62.40 63.00 2aad h SER 51 CO 0.74 0.59 0.29 -0.69 -0.53 0.00 0.00 176.83 177.22 2aad s VAL 52 N -6.03 4.64 0.28 2.23 1.01 -1.26 -5.09 120.40 116.19 2aad s VAL 52 Ca -0.13 0.96 0.04 0.00 0.00 0.00 0.00 61.98 62.85 2aad s VAL 52 Cb 0.14 -3.74 -0.03 0.00 0.00 0.00 0.00 36.38 32.74 2aad s VAL 52 CO 0.77 -0.69 0.42 -0.94 0.00 0.00 0.00 175.10 174.66 2aad s SER 53 N -3.25 6.25 0.75 3.32 1.04 -1.26 -5.03 113.70 115.53 2aad s SER 53 Ca 0.56 0.11 -0.14 0.00 0.48 0.00 0.00 55.95 56.96 2aad s SER 53 Cb -0.10 -1.79 0.05 0.00 0.10 0.00 0.00 66.02 64.28 2aad s SER 53 CO 0.34 -0.19 1.17 -0.55 0.98 0.00 0.00 173.24 175.00 2aad s SER 54 N -4.03 4.14 0.73 7.02 0.15 -1.26 -4.61 113.70 115.84 2aad s SER 54 Ca 0.37 2.23 -0.13 0.00 0.70 0.00 0.00 55.95 59.12 2aad s SER 54 Cb -0.09 -2.57 0.04 0.00 -1.71 0.00 0.00 66.02 61.68 2aad s SER 54 CO 0.31 -2.29 1.11 -2.16 1.20 0.00 0.00 173.24 171.41 2aad s PRO 55 N -4.15 2.41 0.08 5.44 0.04 -1.26 -4.89 135.00 132.68 2aad s PRO 55 Ca 0.71 1.34 0.07 0.00 0.04 0.00 0.00 61.00 63.16 2aad s PRO 55 Cb -0.26 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.34 2aad s PRO 55 CO 0.48 -1.54 -0.12 0.71 0.04 0.00 0.00 177.00 176.56 2aad s TYR 56 N -2.56 2.70 -0.03 0.56 2.02 -1.26 -3.70 117.35 115.08 2aad s TYR 56 Ca 0.65 -0.18 0.04 0.00 -0.37 0.00 0.00 57.07 57.21 2aad s TYR 56 Cb -0.20 -1.45 -0.00 0.00 -0.40 0.00 0.00 41.96 39.91 2aad s TYR 56 CO 0.49 0.38 -0.14 0.71 -1.57 0.00 0.00 175.55 175.42 2aad s TYR 57 N -1.13 1.38 -0.07 2.71 2.02 0.12 -0.29 117.35 122.11 2aad s TYR 57 Ca 0.19 -0.35 0.01 0.00 -0.37 0.00 0.00 57.07 56.56 2aad s TYR 57 Cb -0.11 -0.93 -0.03 0.00 -0.40 0.00 0.00 41.96 40.49 2aad s TYR 57 CO 0.11 -0.11 -0.08 -1.83 -1.57 0.00 0.00 175.55 172.07 2aad s GLU 58 N -0.02 2.71 -0.00 -0.62 -1.05 -0.10 -0.14 118.70 119.47 2aad s GLU 58 Ca -0.01 -0.58 0.00 0.00 -0.15 0.00 0.00 54.97 54.24 2aad s GLU 58 Cb -0.09 -2.55 0.00 0.00 -0.44 0.00 0.00 34.13 31.05 2aad s GLU 58 CO 0.01 0.65 0.00 -0.46 0.95 0.00 0.00 175.26 176.41 2aad s TRP 59 N -0.78 0.03 0.28 4.83 -0.11 -0.85 -2.34 118.94 120.00 2aad s TRP 59 Ca 0.12 0.01 -0.30 0.00 1.22 0.00 0.00 56.10 57.15 2aad s TRP 59 Cb -0.11 -0.05 -0.10 0.00 -1.50 0.00 0.00 33.47 31.71 2aad s TRP 59 CO 0.01 -0.01 1.42 -2.14 -4.62 0.00 0.00 176.95 171.61 2aad s PRO 60 N 0.12 4.27 -0.12 5.86 0.02 -1.26 -0.04 135.00 143.85 2aad s PRO 60 Ca -0.01 2.31 -0.01 0.00 0.02 0.00 0.00 61.00 63.31 2aad s PRO 60 Cb -0.02 -3.09 -0.03 0.00 0.02 0.00 0.00 34.50 31.39 2aad s PRO 60 CO -0.00 -0.39 -0.07 -1.50 -0.33 0.00 0.00 177.00 174.71 2aad s ILE 61 N -0.32 3.64 -0.06 2.83 2.07 -1.09 -4.55 121.20 123.73 2aad s ILE 61 Ca 0.57 -0.47 0.03 0.00 -1.41 0.00 0.00 60.65 59.37 2aad s ILE 61 Cb -0.42 -2.54 -0.03 0.00 0.13 0.00 0.00 42.46 39.60 2aad s ILE 61 CO 0.47 0.54 -0.14 -0.76 -1.91 0.00 0.00 174.94 173.14 2aad s LEU 62 N -0.04 2.77 0.53 8.50 1.43 -1.26 -4.44 118.68 126.17 2aad s LEU 62 Ca -0.00 -0.19 0.27 0.00 -1.03 0.00 0.00 54.13 53.19 2aad s LEU 62 Cb -0.13 -1.57 1.49 0.00 0.03 0.00 0.00 46.19 46.01 2aad s LEU 62 CO 0.03 0.34 2.10 0.77 0.23 0.00 0.00 176.35 179.81 2aad h SER 63 N 5.42 0.00 0.82 2.29 4.64 -1.96 -0.50 113.55 124.27 2aad h SER 63 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 2aad h SER 63 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 2aad h SER 63 CO 0.51 0.10 0.00 -1.54 -0.87 0.00 0.00 176.83 175.03 2aad n SER 64 N -3.69 0.13 0.00 4.97 3.41 -1.26 -4.91 113.62 112.28 2aad n SER 64 Ca -0.02 0.52 0.00 0.00 -0.26 0.00 0.00 58.87 59.11 2aad n SER 64 Cb 0.21 -0.55 0.00 0.00 -0.26 0.00 0.00 64.21 63.61 2aad n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2aad n GLY 65 N 0.77 1.15 3.91 5.00 0.00 -0.20 -5.04 105.19 110.78 2aad n GLY 65 Ca 0.05 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.80 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 -3.08 6.05 0.04 1.61 1.01 -1.26 -5.03 116.67 116.01 2aad s ASP 66 Ca 0.00 0.87 -0.17 0.00 0.71 0.00 0.00 52.55 53.96 2aad s ASP 66 Cb 0.00 -2.08 -0.06 0.00 1.01 0.00 0.00 42.92 41.79 2aad s ASP 66 CO 0.00 -0.74 0.49 -0.69 0.21 0.00 0.00 175.17 174.44 2aad s VAL 67 N -2.84 4.88 0.29 -1.27 1.01 -1.26 -4.31 120.40 116.91 2aad s VAL 67 Ca 0.50 1.04 -0.30 0.00 0.00 0.00 0.00 61.98 63.22 2aad s VAL 67 Cb -0.10 -3.81 -0.11 0.00 0.00 0.00 0.00 36.38 32.36 2aad s VAL 67 CO 0.45 0.57 1.56 -0.47 0.00 0.00 0.00 175.10 177.21 2aad s TYR 68 N -1.08 2.77 0.00 5.22 5.04 -1.26 -4.93 117.35 123.11 2aad s TYR 68 Ca 0.26 0.85 0.13 0.00 -2.44 0.00 0.00 57.07 55.87 2aad s TYR 68 Cb -0.18 -4.03 0.22 0.00 0.35 0.00 0.00 41.96 38.32 2aad s TYR 68 CO 0.16 -3.42 1.07 -1.13 -1.34 0.00 0.00 175.55 170.89 2aad n SER 69 N 2.04 0.46 0.00 4.32 3.41 -1.26 -5.08 113.62 117.51 2aad n SER 69 Ca 0.07 -1.96 0.00 0.00 -0.26 0.00 0.00 58.87 56.73 2aad n SER 69 Cb 0.38 -0.21 0.00 0.00 -0.26 0.00 0.00 64.21 64.12 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 0.26 1.48 0.71 5.00 0.00 -1.26 -4.77 105.19 106.61 2aad n GLY 70 Ca 0.01 -2.13 0.00 0.00 0.00 0.00 0.00 46.02 43.91 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 0.15 -1.81 3.71 -0.02 0.00 -1.26 -4.91 105.19 101.06 2aad n GLY 71 Ca 0.00 -2.00 -0.42 0.00 0.00 0.00 0.00 46.02 43.60 2aad n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2aad s SER 72 N -3.86 6.79 0.15 1.61 0.15 -1.26 -4.73 113.70 112.55 2aad s SER 72 Ca 0.00 2.36 0.26 0.00 0.70 0.00 0.00 55.95 59.28 2aad s SER 72 Cb 0.00 -2.59 0.76 0.00 -1.71 0.00 0.00 66.02 62.48 2aad s SER 72 CO 0.00 -0.68 1.69 -0.81 1.20 0.00 0.00 173.24 174.63 2aad n PRO 73 N 4.03 0.22 0.00 5.44 -0.04 -1.26 -5.04 135.00 138.35 2aad n PRO 73 Ca 0.12 0.15 0.00 0.00 -0.04 0.00 0.00 63.50 63.73 2aad n PRO 73 Cb 0.42 -1.73 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 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 1.35 -1.21 0.57 0.55 0.00 -1.26 -4.49 105.19 100.69 2aad n GLY 74 Ca 0.05 -1.24 0.07 0.00 0.00 0.00 0.00 46.02 44.90 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 1.43 2.43 -2.86 4.61 0.00 -1.26 -5.02 120.51 119.84 2aad n ALA 75 Ca 0.00 -0.71 -0.34 0.00 0.00 0.00 0.00 53.44 52.39 2aad n ALA 75 Cb 0.00 -0.46 -0.06 0.00 0.00 0.00 0.00 19.45 18.94 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 -1.07 6.14 -0.06 0.00 1.01 -1.26 -1.55 116.67 119.87 2aad s ASP 76 Ca 0.18 0.29 -0.11 0.00 0.71 0.00 0.00 52.55 53.61 2aad s ASP 76 Cb 0.12 -1.88 0.02 0.00 1.01 0.00 0.00 42.92 42.18 2aad s ASP 76 CO 0.17 0.28 0.28 -0.13 0.21 0.00 0.00 175.17 175.98 2aad s ARG 77 N -1.77 0.48 -0.00 8.23 1.81 0.17 -2.67 118.95 125.19 2aad s ARG 77 Ca 0.24 0.10 -0.04 0.00 -1.72 0.00 0.00 55.73 54.32 2aad s ARG 77 Cb -0.12 0.22 -0.04 0.00 -0.45 0.00 0.00 34.95 34.55 2aad s ARG 77 CO 0.16 -0.10 0.21 0.08 -0.68 0.00 0.00 175.30 174.96 2aad s VAL 78 N -0.55 5.40 -0.10 3.52 1.01 0.94 0.11 120.40 130.73 2aad s VAL 78 Ca -0.07 -0.07 0.04 0.00 0.00 0.00 0.00 61.98 61.89 2aad s VAL 78 Cb -0.04 -3.54 0.00 0.00 0.00 0.00 0.00 36.38 32.80 2aad s VAL 78 CO 0.02 0.34 -0.23 -0.69 0.00 0.00 0.00 175.10 174.53 2aad s VAL 79 N -1.32 1.99 0.20 2.92 1.01 0.15 -2.00 120.40 123.36 2aad s VAL 79 Ca 0.27 -0.98 0.03 0.00 0.00 0.00 0.00 61.98 61.31 2aad s VAL 79 Cb -0.13 -1.73 -0.05 0.00 0.00 0.00 0.00 36.38 34.48 2aad s VAL 79 CO 0.18 0.54 -0.01 0.72 0.00 0.00 0.00 175.10 176.53 2aad s PHE 80 N 0.38 1.43 0.00 5.22 -0.71 0.80 -1.17 117.98 123.93 2aad s PHE 80 Ca -0.18 -0.94 0.00 0.00 -1.04 0.00 0.00 56.93 54.77 2aad s PHE 80 Cb -0.18 -0.81 0.00 0.00 -1.21 0.00 0.00 43.02 40.82 2aad s PHE 80 CO 0.08 -0.08 0.00 0.27 -1.34 0.00 0.00 175.22 174.15 2aad n ASN 81 N -0.34 0.92 0.20 1.98 6.94 -0.14 0.16 115.26 124.98 2aad n ASN 81 Ca -0.06 -0.76 0.06 0.00 -0.02 0.00 0.00 54.58 53.80 2aad n ASN 81 Cb 0.63 0.00 0.42 0.00 -2.36 0.00 0.00 39.78 38.47 2aad n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 2aad h GLU 82 N 0.00 0.00 -0.30 -3.83 4.57 -1.82 -2.55 114.58 110.65 2aad h GLU 82 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2aad h GLU 82 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 2aad h GLU 82 CO 0.00 0.33 0.00 0.09 -1.18 0.00 0.00 179.01 178.25 2aad n ASN 83 N -3.72 1.99 -1.56 1.04 5.03 -1.26 -4.92 115.26 111.87 2aad n ASN 83 Ca -0.01 -1.88 -0.11 0.00 0.87 0.00 0.00 54.58 53.46 2aad n ASN 83 Cb 0.43 -0.20 0.02 0.00 -1.02 0.00 0.00 39.78 39.01 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 0.56 -3.71 -4.56 6.41 4.05 -0.96 -5.02 115.26 112.02 2aad n ASN 84 Ca 0.15 -0.14 -0.35 0.00 0.45 0.00 0.00 54.58 54.70 2aad n ASN 84 Cb 0.34 -2.61 -0.11 0.00 1.23 0.00 0.00 39.78 38.63 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 -5.08 3.84 0.16 1.20 -0.21 -1.26 -4.90 119.66 113.40 2aad s GLN 85 Ca 0.14 -0.42 -0.30 0.00 0.02 0.00 0.00 55.36 54.80 2aad s GLN 85 Cb -0.06 -3.14 -0.08 0.00 1.00 0.00 0.00 33.01 30.72 2aad s GLN 85 CO 0.18 0.19 1.28 -1.17 -2.12 0.00 0.00 175.29 173.65 2aad s LEU 86 N 0.57 4.41 -0.21 2.90 0.20 -1.26 -0.96 118.68 124.32 2aad s LEU 86 Ca 0.01 2.30 0.05 0.00 0.69 0.00 0.00 54.13 57.18 2aad s LEU 86 Cb -0.13 -3.60 -0.16 0.00 -0.43 0.00 0.00 46.19 41.87 2aad s LEU 86 CO 0.02 -0.51 -0.14 0.00 -0.29 0.00 0.00 176.35 175.43 2aad n ALA 87 N 2.99 1.54 0.00 5.97 0.00 -0.31 -4.79 120.51 125.90 2aad n ALA 87 Ca 0.07 -0.98 0.00 0.00 0.00 0.00 0.00 53.44 52.53 2aad n ALA 87 Cb 0.44 -0.03 0.00 0.00 0.00 0.00 0.00 19.45 19.86 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 2.34 -0.79 3.12 0.00 0.00 -1.15 -4.63 105.19 104.08 2aad n GLY 88 Ca -0.36 -1.12 -0.30 0.00 0.00 0.00 0.00 46.02 44.23 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 1.78 0.33 1.61 1.01 -1.26 -0.67 120.40 121.19 2aad s VAL 89 Ca 0.00 -0.82 0.03 0.00 0.00 0.00 0.00 61.98 61.20 2aad s VAL 89 Cb 0.00 -1.59 -0.05 0.00 0.00 0.00 0.00 36.38 34.74 2aad s VAL 89 CO 0.00 0.50 0.08 0.27 0.00 0.00 0.00 175.10 175.95 2aad s ILE 90 N 0.84 0.90 0.02 2.22 -4.36 0.30 -1.96 121.20 119.16 2aad s ILE 90 Ca -0.08 -2.00 -0.15 0.00 -0.26 0.00 0.00 60.65 58.16 2aad s ILE 90 Cb -0.15 -2.66 0.02 0.00 1.25 0.00 0.00 42.46 40.92 2aad s ILE 90 CO -0.00 0.00 0.32 0.28 0.24 0.00 0.00 174.94 175.78 2aad s THR 91 N -3.39 0.07 -0.66 8.37 -1.32 -0.24 -0.65 115.64 117.82 2aad s THR 91 Ca 0.34 -0.57 0.25 0.00 -1.21 0.00 0.00 61.69 60.50 2aad s THR 91 Cb 0.07 -0.80 0.15 0.00 -1.51 0.00 0.00 72.50 70.41 2aad s THR 91 CO 0.15 -0.31 1.50 0.45 -2.21 0.00 0.00 174.62 174.20 2aad h HIS 92 N 3.48 0.00 -2.64 9.09 3.86 -1.48 -0.05 115.15 127.41 2aad h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.37 2aad h HIS 92 Cb 1.19 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.68 2aad h HIS 92 CO 0.48 0.00 1.03 0.99 0.86 0.00 0.00 177.93 181.29 2aad s THR 93 N -3.15 2.98 0.00 2.45 2.01 -1.26 -1.84 115.64 116.83 2aad s THR 93 Ca 0.08 0.40 0.00 0.00 0.31 0.00 0.00 61.69 62.48 2aad s THR 93 Cb 0.12 -3.26 0.00 0.00 0.01 0.00 0.00 72.50 69.38 2aad s THR 93 CO 0.67 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.21 2aad n GLY 94 N 4.07 1.02 3.51 4.40 0.00 -1.26 -4.75 105.19 112.18 2aad n GLY 94 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.73 2.76 0.36 4.61 0.00 -0.77 -5.00 121.76 120.00 2aad s ALA 95 Ca 0.00 -1.13 -0.26 0.00 0.00 0.00 0.00 51.96 50.57 2aad s ALA 95 Cb 0.00 -0.89 -0.09 0.00 0.00 0.00 0.00 23.12 22.14 2aad s ALA 95 CO 0.00 0.59 1.11 -1.54 0.00 0.00 0.00 175.76 175.92 2aad s SER 96 N -1.44 6.82 1.39 0.00 1.04 -1.26 -4.76 113.70 115.49 2aad s SER 96 Ca 0.16 2.23 0.00 0.00 0.48 0.00 0.00 55.95 58.82 2aad s SER 96 Cb -0.11 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.40 2aad s SER 96 CO 0.06 -0.46 0.00 0.61 0.98 0.00 0.00 173.24 174.43 2aad n GLY 97 N 0.71 3.65 0.96 7.32 0.00 -1.26 -2.11 105.19 114.45 2aad n GLY 97 Ca 0.03 0.18 0.08 0.00 0.00 0.00 0.00 46.02 46.30 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 6.45 3.78 -4.79 1.61 4.13 -1.26 -4.99 115.26 120.19 2aad n ASN 98 Ca 0.00 -2.57 -0.29 0.00 1.68 0.00 0.00 54.58 53.40 2aad n ASN 98 Cb 0.00 -0.45 0.12 0.00 -1.54 0.00 0.00 39.78 37.91 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 -1.39 3.88 0.16 6.41 0.01 -0.90 -5.01 114.94 118.10 2aad s ASN 99 Ca 0.38 1.13 0.07 0.00 -0.71 0.00 0.00 52.86 53.73 2aad s ASN 99 Cb 0.27 -1.78 -0.04 0.00 0.41 0.00 0.00 41.25 40.11 2aad s ASN 99 CO 0.14 -2.33 -0.15 -0.36 -1.51 0.00 0.00 177.10 172.88 2aad s PHE 100 N -3.21 1.62 0.17 2.20 0.08 -1.26 -4.36 117.98 113.22 2aad s PHE 100 Ca 0.63 -0.54 0.06 0.00 0.12 0.00 0.00 56.93 57.20 2aad s PHE 100 Cb -0.15 -0.81 -0.04 0.00 -0.57 0.00 0.00 43.02 41.45 2aad s PHE 100 CO 0.54 0.26 -0.13 0.14 -0.10 0.00 0.00 175.22 175.93 2aad s VAL 101 N -2.39 1.49 0.28 -0.44 -7.23 -0.03 -4.95 120.40 107.13 2aad s VAL 101 Ca 0.15 -2.05 -0.13 0.00 -1.81 0.00 0.00 61.98 58.14 2aad s VAL 101 Cb -0.04 -1.87 -0.08 0.00 0.56 0.00 0.00 36.38 34.95 2aad s VAL 101 CO 0.05 -0.59 0.66 -1.61 -0.31 0.00 0.00 175.10 173.31 2aad s GLU 102 N -3.43 3.94 0.05 4.82 2.02 -1.26 -1.08 118.70 123.76 2aad s GLU 102 Ca 0.18 0.53 -0.30 0.00 0.02 0.00 0.00 54.97 55.39 2aad s GLU 102 Cb -0.01 -2.53 -0.04 0.00 0.10 0.00 0.00 34.13 31.65 2aad s GLU 102 CO 0.04 0.23 1.02 0.00 0.02 0.00 0.00 175.26 176.56