#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3a s SER 2 N 0.00 4.92 0.42 1.61 1.04 -1.26 -5.10 113.70 115.34 1x3a s SER 2 Ca 0.00 -0.71 0.07 0.00 0.48 0.00 0.00 55.95 55.80 1x3a s SER 2 Cb 0.00 -1.83 -0.03 0.00 0.10 0.00 0.00 66.02 64.26 1x3a s SER 2 CO 0.00 -0.16 0.31 -0.94 0.98 0.00 0.00 173.24 173.43 1x3a s SER 3 N 1.47 4.81 0.14 7.02 1.04 -1.26 -5.15 113.70 121.76 1x3a s SER 3 Ca 0.02 -0.89 -0.05 0.00 0.48 0.00 0.00 55.95 55.52 1x3a s SER 3 Cb -0.17 -0.49 -0.02 0.00 0.10 0.00 0.00 66.02 65.44 1x3a s SER 3 CO 0.01 -0.64 0.16 -0.83 0.98 0.00 0.00 173.24 172.92 1x3a s GLY 4 N -4.06 0.69 0.09 7.32 0.00 -1.26 -5.18 107.32 104.93 1x3a s GLY 4 Ca 0.45 -1.16 -0.14 0.00 0.00 0.00 0.00 44.72 43.87 1x3a s GLY 4 CO 0.26 -1.10 0.33 -0.45 0.00 0.00 0.00 173.10 172.14 1x3a s SER 5 N -3.00 -0.14 0.48 1.64 0.15 -1.26 -5.15 113.70 106.42 1x3a s SER 5 Ca 0.19 -0.33 -0.22 0.00 0.70 0.00 0.00 55.95 56.29 1x3a s SER 5 Cb 0.06 0.41 -0.07 0.00 -1.71 0.00 0.00 66.02 64.71 1x3a s SER 5 CO -0.00 -0.75 1.18 -0.55 1.20 0.00 0.00 173.24 174.31 1x3a s SER 6 N -2.57 6.04 0.00 5.45 0.15 -1.26 -5.05 113.70 116.46 1x3a s SER 6 Ca 0.01 2.34 0.00 0.00 0.70 0.00 0.00 55.95 58.99 1x3a s SER 6 Cb 0.02 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.72 1x3a s SER 6 CO -0.09 -1.01 0.00 0.61 1.20 0.00 0.00 173.24 173.95 1x3a n GLY 7 N 0.45 1.06 3.96 9.45 0.00 -1.26 -5.09 105.19 113.76 1x3a n GLY 7 Ca 0.08 -0.80 -0.22 0.00 0.00 0.00 0.00 46.02 45.08 1x3a n GLY 7 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1x3a s THR 8 N 2.20 5.22 1.02 2.61 -1.32 -1.26 -5.07 115.64 119.04 1x3a s THR 8 Ca 0.00 -0.82 -0.21 0.00 -1.21 0.00 0.00 61.69 59.45 1x3a s THR 8 Cb 0.00 -3.85 -0.10 0.00 -1.51 0.00 0.00 72.50 67.04 1x3a s THR 8 CO 0.00 -0.38 -0.80 -0.46 -2.21 0.00 0.00 174.62 170.77 1x3a n ASN 9 N -1.47 -3.61 -3.07 8.08 0.23 -1.26 -4.67 115.26 109.49 1x3a n ASN 9 Ca -0.08 0.07 -0.28 0.00 -0.53 0.00 0.00 54.58 53.76 1x3a n ASN 9 Cb 0.57 -0.75 -0.04 0.00 -2.08 0.00 0.00 39.78 37.47 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -0.93 0.00 0.00 177.26 176.80 1x3a n ASP 10 N 1.87 6.59 0.03 0.53 9.92 -1.26 -4.37 116.55 129.87 1x3a n ASP 10 Ca -0.00 -2.43 -0.07 0.00 -0.53 0.00 0.00 54.79 51.75 1x3a n ASP 10 Cb 0.65 -1.32 -0.12 0.00 -0.64 0.00 0.00 41.12 39.69 1x3a n ASP 10 CO 0.00 0.00 0.00 -0.08 0.13 0.00 0.00 177.20 177.25 1x3a h GLU 11 N 5.28 0.00 -0.98 -1.24 4.81 -2.00 -3.20 114.58 117.25 1x3a h GLU 11 Ca 0.62 0.00 0.28 0.00 -0.13 0.00 0.00 59.36 60.12 1x3a h GLU 11 Cb 0.38 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.72 1x3a h GLU 11 CO 1.42 0.80 0.70 0.93 -0.73 0.00 0.00 179.01 182.13 1x3a h GLU 12 N 0.00 0.07 0.08 1.92 5.08 -1.94 -0.74 114.58 119.05 1x3a h GLU 12 Ca -0.11 -0.00 -0.36 0.00 -1.00 0.00 0.00 59.36 57.89 1x3a h GLU 12 Cb 1.85 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 31.05 1x3a h GLU 12 CO 0.11 0.05 -2.06 -2.37 -1.00 0.00 0.00 179.01 173.74 1x3a n THR 13 N -4.30 1.70 -0.61 1.13 5.66 -1.25 -4.03 114.28 112.59 1x3a n THR 13 Ca 0.21 -0.67 0.48 0.00 -3.05 0.00 0.00 64.05 61.02 1x3a n THR 13 Cb 1.00 -1.54 0.79 0.00 -1.55 0.00 0.00 70.33 69.03 1x3a n THR 13 CO 0.00 0.00 0.00 0.40 -3.05 0.00 0.00 175.07 172.42 1x3a h ILE 14 N 0.05 0.08 0.13 1.09 2.04 -1.12 0.73 117.51 120.51 1x3a h ILE 14 Ca -0.44 -0.00 -0.24 0.00 1.00 0.00 0.00 64.86 65.18 1x3a h ILE 14 Cb 2.02 0.07 0.01 0.00 -0.74 0.00 0.00 36.82 38.18 1x3a h ILE 14 CO 0.05 0.00 -1.15 -0.61 0.00 0.00 0.00 178.15 176.45 1x3a h GLN 15 N 0.01 0.28 -0.95 2.37 5.75 -1.69 -3.21 115.11 117.67 1x3a h GLN 15 Ca 0.87 -0.48 0.21 0.00 -0.15 0.00 0.00 58.65 59.10 1x3a h GLN 15 Cb 3.36 0.18 -0.08 0.00 1.07 0.00 0.00 27.48 32.01 1x3a h GLN 15 CO -0.08 1.23 0.62 1.96 -2.65 0.00 0.00 178.83 179.91 1x3a h GLN 16 N -0.32 0.46 0.46 1.69 4.20 0.30 0.06 115.11 121.96 1x3a h GLN 16 Ca -0.23 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.43 1x3a h GLN 16 Cb 1.72 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 29.40 1x3a h GLN 16 CO 0.11 0.31 -0.22 1.96 -0.67 0.00 0.00 178.83 180.31 1x3a h GLN 17 N 0.48 -0.60 -1.00 1.46 4.20 -1.46 -3.17 115.11 115.02 1x3a h GLN 17 Ca 0.51 0.04 0.25 0.00 0.06 0.00 0.00 58.65 59.51 1x3a h GLN 17 Cb 1.18 0.14 -0.08 0.00 0.30 0.00 0.00 27.48 29.01 1x3a h GLN 17 CO -0.23 -0.39 0.65 0.82 -0.67 0.00 0.00 178.83 179.01 1x3a h ILE 18 N -1.16 0.57 -0.16 2.54 2.04 -1.44 0.48 117.51 120.38 1x3a h ILE 18 Ca -0.06 -0.14 -0.01 0.00 1.00 0.00 0.00 64.86 65.65 1x3a h ILE 18 Cb 0.48 0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 36.70 1x3a h ILE 18 CO 0.10 0.07 0.07 -0.07 0.00 0.00 0.00 178.15 178.33 1x3a h LEU 19 N 0.40 0.19 -0.98 1.44 3.38 -1.02 -1.06 115.31 117.66 1x3a h LEU 19 Ca 0.56 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 58.43 1x3a h LEU 19 Cb 1.41 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 42.10 1x3a h LEU 19 CO -0.25 0.17 -0.43 0.00 0.09 0.00 0.00 178.44 178.02 1x3a h ALA 20 N 1.87 1.05 -0.01 1.53 0.00 -0.01 -2.94 119.26 120.75 1x3a h ALA 20 Ca 0.06 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1x3a h ALA 20 Cb 0.03 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1x3a h ALA 20 CO -0.01 0.53 0.01 -0.07 0.00 0.00 0.00 179.25 179.71 1x3a h LEU 21 N 0.00 0.01 -0.06 0.00 3.38 -1.08 -1.50 115.31 116.07 1x3a h LEU 21 Ca -0.00 -0.00 -0.23 0.00 0.09 0.00 0.00 57.88 57.74 1x3a h LEU 21 Cb 0.89 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 1x3a h LEU 21 CO 0.06 0.01 -1.04 0.28 0.09 0.00 0.00 178.44 177.83 1x3a h SER 22 N 0.01 0.27 0.55 -0.43 0.02 -1.58 -3.18 113.55 109.21 1x3a h SER 22 Ca 0.00 -0.26 -0.01 0.00 -0.84 0.00 0.00 61.79 60.69 1x3a h SER 22 Cb 0.01 -0.08 -0.00 0.00 0.14 0.00 0.00 62.40 62.46 1x3a h SER 22 CO -0.00 1.14 -0.06 0.00 -1.14 0.00 0.00 176.83 176.77 1x3a h ALA 23 N 0.83 1.10 -2.85 3.77 0.00 -1.31 -3.43 119.26 117.35 1x3a h ALA 23 Ca -0.07 -0.05 -0.60 0.00 0.00 0.00 0.00 54.91 54.19 1x3a h ALA 23 Cb 1.74 -0.01 -0.11 0.00 0.00 0.00 0.00 17.79 19.42 1x3a h ALA 23 CO 0.16 0.07 -0.65 0.34 0.00 0.00 0.00 179.25 179.18 1x3a s ASP 24 N -5.76 4.86 -0.01 0.00 -1.08 -1.06 -5.03 116.67 108.60 1x3a s ASP 24 Ca -0.02 -0.36 0.06 0.00 -0.52 0.00 0.00 52.55 51.71 1x3a s ASP 24 Cb 0.11 -1.07 -0.08 0.00 -1.46 0.00 0.00 42.92 40.42 1x3a s ASP 24 CO 0.53 0.09 0.13 2.29 0.52 0.00 0.00 175.17 178.73 1x3a n LYS 25 N -0.14 0.69 0.26 4.34 2.85 -1.26 -4.57 118.16 120.33 1x3a n LYS 25 Ca -0.09 -0.05 0.16 0.00 -1.05 0.00 0.00 58.31 57.28 1x3a n LYS 25 Cb 0.55 -1.09 0.89 0.00 -0.65 0.00 0.00 35.03 34.73 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1x3a h ARG 26 N 0.00 0.00 0.00 -1.58 3.08 -1.95 0.53 114.38 114.45 1x3a h ARG 26 Ca 0.00 0.00 -0.16 0.00 0.07 0.00 0.00 59.98 59.89 1x3a h ARG 26 Cb 0.24 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.27 1x3a h ARG 26 CO 0.00 0.00 -0.75 -0.91 -1.07 0.00 0.00 179.97 177.24 1x3a h ASN 27 N 0.00 0.00 1.24 7.04 2.35 -1.89 -2.12 115.58 122.20 1x3a h ASN 27 Ca 0.04 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.70 1x3a h ASN 27 Cb 0.24 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.60 1x3a h ASN 27 CO -0.00 0.74 -0.41 -0.26 -1.65 0.00 0.00 177.43 175.85 1x3a h PHE 28 N 0.00 0.00 0.10 1.19 0.04 -1.17 -3.30 116.94 113.79 1x3a h PHE 28 Ca -0.01 0.00 -0.32 0.00 2.80 0.00 0.00 57.97 60.44 1x3a h PHE 28 Cb 1.57 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.70 1x3a h PHE 28 CO 0.00 0.41 -1.70 -0.07 -0.60 0.00 0.00 178.31 176.34 1x3a h LEU 29 N 0.00 0.32 -9.60 1.54 3.38 -1.47 -3.43 115.31 106.05 1x3a h LEU 29 Ca -0.00 -0.82 -0.53 0.00 0.09 0.00 0.00 57.88 56.62 1x3a h LEU 29 Cb 1.14 -0.10 0.04 0.00 0.09 0.00 0.00 40.66 41.82 1x3a h LEU 29 CO 0.05 1.73 0.82 -0.60 0.09 0.00 0.00 178.44 180.52 1x3a s ARG 30 N -2.50 4.26 0.15 1.13 3.52 -0.80 -5.02 118.95 119.69 1x3a s ARG 30 Ca -0.23 2.26 0.08 0.00 -0.13 0.00 0.00 55.73 57.70 1x3a s ARG 30 Cb 0.06 -3.18 -0.04 0.00 -1.56 0.00 0.00 34.95 30.23 1x3a s ARG 30 CO 0.73 -0.53 -0.06 0.16 -0.81 0.00 0.00 175.30 174.79 1x3a s ASP 31 N 1.06 4.51 0.57 -2.12 -4.77 -1.26 -4.82 116.67 109.85 1x3a s ASP 31 Ca 0.67 -0.44 -0.18 0.00 -3.30 0.00 0.00 52.55 49.30 1x3a s ASP 31 Cb -0.41 -0.88 -0.04 0.00 -1.09 0.00 0.00 42.92 40.49 1x3a s ASP 31 CO 0.32 0.12 1.12 -2.16 0.70 0.00 0.00 175.17 175.28 1x3a s PRO 32 N -2.66 3.21 1.05 2.11 0.04 -1.26 -5.04 135.00 132.46 1x3a s PRO 32 Ca 0.25 1.55 -0.14 0.00 0.04 0.00 0.00 61.00 62.70 1x3a s PRO 32 Cb -0.10 -1.99 0.22 0.00 0.04 0.00 0.00 34.50 32.67 1x3a s PRO 32 CO 0.16 -0.95 1.10 -1.25 0.04 0.00 0.00 177.00 176.10 1x3a s PRO 33 N -3.50 -0.01 0.06 0.56 0.04 -1.26 -4.99 135.00 125.91 1x3a s PRO 33 Ca 0.71 0.37 -0.00 0.00 0.04 0.00 0.00 61.00 62.12 1x3a s PRO 33 Cb -0.23 -1.70 -0.26 0.00 0.04 0.00 0.00 34.50 32.35 1x3a s PRO 33 CO 0.31 -2.99 1.06 0.00 0.04 0.00 0.00 177.00 175.42 1x3a h ALA 34 N -2.08 0.25 0.00 8.56 0.00 -2.01 -3.29 119.26 120.69 1x3a h ALA 34 Ca -0.53 -0.99 -0.01 0.00 0.00 0.00 0.00 54.91 53.38 1x3a h ALA 34 Cb 1.33 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.19 1x3a h ALA 34 CO 0.53 1.13 -0.04 0.78 0.00 0.00 0.00 179.25 181.65 1x3a h GLY 35 N 2.07 0.00 1.91 0.00 0.00 -2.05 -0.87 103.07 104.13 1x3a h GLY 35 Ca -0.15 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 1x3a h GLY 35 CO 0.17 0.00 -0.16 -0.24 0.00 0.00 0.00 176.54 176.31 1x3a h VAL 36 N 0.00 0.12 -6.54 4.60 3.04 -1.96 -3.47 116.25 112.04 1x3a h VAL 36 Ca -0.00 -1.17 -0.50 0.00 -1.01 0.00 0.00 66.70 64.02 1x3a h VAL 36 Cb 0.11 2.02 -0.23 0.00 -2.01 0.00 0.00 31.29 31.18 1x3a h VAL 36 CO 0.01 0.07 -0.76 0.00 -1.01 0.00 0.00 177.57 175.88 1x3a n GLN 37 N -3.08 -0.88 -1.48 4.17 10.64 -0.33 -4.60 117.38 121.81 1x3a n GLN 37 Ca 0.03 0.09 -0.12 0.00 -1.83 0.00 0.00 57.00 55.17 1x3a n GLN 37 Cb 0.56 -3.23 -0.10 0.00 -0.86 0.00 0.00 30.24 26.61 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 -1.83 0.00 0.00 177.06 175.57 1x3a n PHE 38 N -3.65 0.76 -1.66 2.61 7.35 -1.26 -4.83 117.46 116.77 1x3a n PHE 38 Ca -0.12 -0.09 -0.53 0.00 -0.76 0.00 0.00 57.45 55.96 1x3a n PHE 38 Cb 0.48 -2.15 -0.06 0.00 0.35 0.00 0.00 39.48 38.10 1x3a n PHE 38 CO 0.00 0.00 0.00 0.27 -0.76 0.00 0.00 176.76 176.27 1x3a n ASN 39 N 16.40 2.47 -3.65 -2.13 6.94 -1.26 -4.95 115.26 129.08 1x3a n ASN 39 Ca 0.38 1.07 -0.04 0.00 -0.02 0.00 0.00 54.58 55.97 1x3a n ASN 39 Cb 0.44 -1.24 -0.06 0.00 -2.36 0.00 0.00 39.78 36.57 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -1.03 0.00 0.00 177.26 176.35 1x3a s PHE 40 N 2.40 -1.20 -0.51 -2.53 2.19 -1.26 -5.11 117.98 111.96 1x3a s PHE 40 Ca 0.91 2.21 -0.13 0.00 0.33 0.00 0.00 56.93 60.24 1x3a s PHE 40 Cb -0.91 0.71 0.12 0.00 -1.31 0.00 0.00 43.02 41.63 1x3a s PHE 40 CO 0.54 -0.60 0.44 -0.51 1.83 0.00 0.00 175.22 176.92 1x3a s ASP 41 N 2.29 6.01 0.00 6.13 1.01 -1.26 -4.99 116.67 125.86 1x3a s ASP 41 Ca -0.08 -1.80 0.00 0.00 0.71 0.00 0.00 52.55 51.38 1x3a s ASP 41 Cb -0.09 -2.13 0.00 0.00 1.01 0.00 0.00 42.92 41.71 1x3a s ASP 41 CO -0.19 -0.78 0.76 0.33 0.21 0.00 0.00 175.17 175.49 1x3a n PHE 42 N 5.12 0.00 -0.28 4.23 7.35 -1.26 -0.37 117.46 132.25 1x3a n PHE 42 Ca -0.12 0.00 0.11 0.00 -0.76 0.00 0.00 57.45 56.69 1x3a n PHE 42 Cb 0.41 -0.26 0.23 0.00 0.35 0.00 0.00 39.48 40.21 1x3a n PHE 42 CO 0.00 0.00 0.00 -3.47 -0.76 0.00 0.00 176.76 172.53 1x3a n ASP 43 N -1.94 -0.12 -0.34 -2.13 -0.08 -1.26 0.26 116.55 110.94 1x3a n ASP 43 Ca 0.00 1.39 -0.03 0.00 -1.51 0.00 0.00 54.79 54.64 1x3a n ASP 43 Cb 0.00 -0.50 0.09 0.00 2.34 0.00 0.00 41.12 43.05 1x3a n ASP 43 CO 0.00 0.00 0.00 1.56 0.12 0.00 0.00 177.20 178.88 1x3a h GLN 44 N 0.00 1.23 -0.42 -0.67 1.08 -1.46 -2.33 115.11 112.55 1x3a h GLN 44 Ca 0.49 -0.11 0.00 0.00 -1.45 0.00 0.00 58.65 57.58 1x3a h GLN 44 Cb 0.98 -0.26 0.00 0.00 -0.05 0.00 0.00 27.48 28.15 1x3a h GLN 44 CO -0.78 0.85 0.00 -1.33 -0.95 0.00 0.00 178.83 176.63 1x3a n MET 45 N -4.39 3.75 0.17 1.46 2.81 0.68 -4.60 117.12 117.00 1x3a n MET 45 Ca 0.10 -2.94 -0.12 0.00 -1.81 0.00 0.00 57.70 52.94 1x3a n MET 45 Cb 0.05 -1.98 -0.07 0.00 -0.71 0.00 0.00 33.22 30.51 1x3a n MET 45 CO 0.00 0.00 0.00 -0.92 1.51 0.00 0.00 175.97 176.56 1x3a h TYR 46 N 2.85 -0.46 -0.21 2.03 3.20 0.42 -3.03 116.97 121.78 1x3a h TYR 46 Ca 0.00 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.77 1x3a h TYR 46 Cb 1.62 0.15 -0.00 0.00 1.54 0.00 0.00 36.73 40.04 1x3a h TYR 46 CO 0.74 -0.13 -0.21 -1.00 -1.64 0.00 0.00 178.16 175.92 1x3a h PRO 47 N -0.97 0.51 -0.96 1.82 0.13 -1.81 -3.13 132.00 127.59 1x3a h PRO 47 Ca -0.05 -0.27 0.22 0.00 -0.87 0.00 0.00 66.00 65.03 1x3a h PRO 47 Cb 0.53 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.59 1x3a h PRO 47 CO 0.08 0.85 0.63 0.28 -0.23 0.00 0.00 178.00 179.61 1x3a h VAL 48 N 0.19 0.63 -0.63 1.56 2.07 -1.81 0.62 116.25 118.88 1x3a h VAL 48 Ca 0.03 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.38 1x3a h VAL 48 Cb 0.75 0.18 -0.03 0.00 -1.52 0.00 0.00 31.29 30.67 1x3a h VAL 48 CO 0.05 0.08 0.29 0.00 0.02 0.00 0.00 177.57 178.01 1x3a h ALA 49 N 1.61 0.81 -1.01 1.67 0.00 -1.47 -2.48 119.26 118.39 1x3a h ALA 49 Ca 0.52 -0.14 0.26 0.00 0.00 0.00 0.00 54.91 55.54 1x3a h ALA 49 Cb 1.28 -0.25 -0.08 0.00 0.00 0.00 0.00 17.79 18.74 1x3a h ALA 49 CO -0.22 0.39 0.67 -0.07 0.00 0.00 0.00 179.25 180.01 1x3a h LEU 50 N 0.87 0.38 -0.84 0.00 3.38 -0.93 0.36 115.31 118.52 1x3a h LEU 50 Ca 0.21 0.06 -0.09 0.00 0.09 0.00 0.00 57.88 58.15 1x3a h LEU 50 Cb 0.14 -0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 1x3a h LEU 50 CO -0.03 0.10 -0.13 0.58 0.09 0.00 0.00 178.44 179.05 1x3a h VAL 51 N 0.35 1.26 0.00 1.22 2.07 -1.45 -2.64 116.25 117.06 1x3a h VAL 51 Ca 0.55 -1.17 -0.09 0.00 0.82 0.00 0.00 66.70 66.81 1x3a h VAL 51 Cb 1.49 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 32.33 1x3a h VAL 51 CO -0.23 0.40 -0.41 0.24 0.02 0.00 0.00 177.57 177.59 1x3a h MET 52 N 0.65 0.00 -0.53 1.57 2.86 -0.33 -3.07 114.93 116.08 1x3a h MET 52 Ca 0.11 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.75 1x3a h MET 52 Cb 0.59 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.23 1x3a h MET 52 CO 0.04 0.41 0.33 -0.07 1.06 0.00 0.00 176.91 178.68 1x3a h LEU 53 N 0.00 0.63 0.37 1.22 3.38 -1.01 -1.79 115.31 118.11 1x3a h LEU 53 Ca -0.00 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.92 1x3a h LEU 53 Cb 0.80 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 1x3a h LEU 53 CO 0.05 0.48 -0.43 1.56 0.09 0.00 0.00 178.44 180.20 1x3a h GLN 54 N 0.71 -0.80 -0.26 1.13 1.08 -1.53 -1.31 115.11 114.13 1x3a h GLN 54 Ca 0.19 0.05 0.07 0.00 -1.45 0.00 0.00 58.65 57.52 1x3a h GLN 54 Cb -0.04 0.18 -0.01 0.00 -0.05 0.00 0.00 27.48 27.56 1x3a h GLN 54 CO -0.04 -0.54 0.22 1.05 -0.95 0.00 0.00 178.83 178.57 1x3a h GLU 55 N -0.83 0.00 -3.44 1.46 4.11 -1.60 -3.31 114.58 110.97 1x3a h GLU 55 Ca -0.03 0.00 -0.61 0.00 0.07 0.00 0.00 59.36 58.79 1x3a h GLU 55 Cb 0.76 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 29.60 1x3a h GLU 55 CO -0.10 0.00 -0.73 -0.51 0.07 0.00 0.00 179.01 177.74 1x3a s ASP 56 N -6.18 3.99 0.22 3.06 1.11 -0.52 -4.97 116.67 113.38 1x3a s ASP 56 Ca -0.05 -2.30 -0.07 0.00 0.18 0.00 0.00 52.55 50.31 1x3a s ASP 56 Cb 0.17 -1.13 0.18 0.00 1.07 0.00 0.00 42.92 43.21 1x3a s ASP 56 CO 0.63 -0.32 1.75 1.05 1.18 0.00 0.00 175.17 179.46 1x3a h GLU 57 N 7.24 1.11 -0.14 8.23 4.11 -1.59 -2.16 114.58 131.38 1x3a h GLU 57 Ca -0.06 -0.24 0.04 0.00 0.07 0.00 0.00 59.36 59.17 1x3a h GLU 57 Cb 0.96 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 30.05 1x3a h GLU 57 CO 0.50 0.95 0.17 -0.07 0.07 0.00 0.00 179.01 180.64 1x3a h LEU 58 N 1.06 0.00 -0.36 3.06 3.38 -1.93 0.23 115.31 120.75 1x3a h LEU 58 Ca 0.23 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 58.09 1x3a h LEU 58 Cb 0.32 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.05 1x3a h LEU 58 CO -0.01 0.00 -0.51 0.25 0.09 0.00 0.00 178.44 178.27 1x3a h LEU 59 N 0.00 0.00 0.00 1.67 5.85 -1.68 -2.76 115.31 118.39 1x3a h LEU 59 Ca 0.07 0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.65 1x3a h LEU 59 Cb 0.41 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.42 1x3a h LEU 59 CO -0.00 0.51 -0.93 -1.28 -0.34 0.00 0.00 178.44 176.39 1x3a h SER 60 N 0.00 0.00 -0.65 1.25 0.87 -0.66 -3.07 113.55 111.29 1x3a h SER 60 Ca -0.01 -0.35 0.10 0.00 -1.23 0.00 0.00 61.79 60.30 1x3a h SER 60 Cb 1.24 0.00 -0.07 0.00 -0.44 0.00 0.00 62.40 63.13 1x3a h SER 60 CO 0.07 1.21 0.26 0.11 -0.53 0.00 0.00 176.83 177.95 1x3a h LYS 61 N -1.00 0.44 0.37 2.24 1.57 -1.10 -2.12 116.57 116.97 1x3a h LYS 61 Ca -0.21 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.52 1x3a h LYS 61 Cb 1.00 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.22 1x3a h LYS 61 CO -0.13 0.29 -0.18 0.52 -0.57 0.00 0.00 179.45 179.38 1x3a h MET 62 N 0.45 -0.48 -0.95 3.15 2.86 -1.68 -2.99 114.93 115.29 1x3a h MET 62 Ca 0.33 0.03 0.15 0.00 -2.06 0.00 0.00 59.70 58.15 1x3a h MET 62 Cb 0.41 0.11 -0.15 0.00 0.06 0.00 0.00 31.60 32.02 1x3a h MET 62 CO -0.31 -0.17 -0.39 -0.09 1.06 0.00 0.00 176.91 177.01 1x3a h ARG 63 N -0.83 -0.02 -0.92 1.72 2.43 -1.38 2.13 114.38 117.52 1x3a h ARG 63 Ca -0.05 0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.24 1x3a h ARG 63 Cb 0.53 0.00 -0.07 0.00 -0.42 0.00 0.00 29.97 30.02 1x3a h ARG 63 CO 0.08 -0.01 0.59 0.35 -1.51 0.00 0.00 179.97 179.47 1x3a h PHE 64 N -0.02 0.94 -0.00 2.20 3.57 -1.42 1.78 116.94 123.99 1x3a h PHE 64 Ca 0.33 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.86 1x3a h PHE 64 Cb 0.59 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 39.03 1x3a h PHE 64 CO -0.85 0.38 -0.45 0.00 -2.23 0.00 0.00 178.31 175.16 1x3a n ALA 65 N -2.40 3.43 -0.19 2.41 0.00 0.32 -3.75 120.51 120.32 1x3a n ALA 65 Ca 0.17 -0.33 0.03 0.00 0.00 0.00 0.00 53.44 53.30 1x3a n ALA 65 Cb 0.39 -1.15 0.06 0.00 0.00 0.00 0.00 19.45 18.76 1x3a n ALA 65 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1x3a n LEU 66 N -1.45 2.35 -3.64 0.00 4.77 0.64 -4.66 117.00 115.01 1x3a n LEU 66 Ca 0.06 -2.15 -0.07 0.00 -0.03 0.00 0.00 56.01 53.82 1x3a n LEU 66 Cb 0.34 -0.12 -0.07 0.00 -2.33 0.00 0.00 43.42 41.23 1x3a n LEU 66 CO 0.34 0.59 0.46 -0.69 -1.33 0.00 0.00 177.39 176.75 1x3a s VAL 67 N -1.27 0.00 -1.96 4.08 1.01 0.58 -0.48 120.40 122.37 1x3a s VAL 67 Ca 0.11 0.00 0.16 0.00 0.00 0.00 0.00 61.98 62.24 1x3a s VAL 67 Cb 0.07 -1.00 0.43 0.00 0.00 0.00 0.00 36.38 35.88 1x3a s VAL 67 CO 0.05 0.00 1.35 -0.81 0.00 0.00 0.00 175.10 175.69 1x3a n PRO 68 N 3.87 0.47 -0.17 2.72 -0.04 -1.26 -4.38 135.00 136.20 1x3a n PRO 68 Ca -0.19 0.01 -0.04 0.00 -0.04 0.00 0.00 63.50 63.25 1x3a n PRO 68 Cb 0.58 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.51 1x3a n PRO 68 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1x3a n LYS 69 N -1.02 -0.17 -0.01 0.54 0.00 -1.26 -3.06 118.16 113.18 1x3a n LYS 69 Ca 0.11 0.64 -0.01 0.00 0.00 0.00 0.00 58.31 59.06 1x3a n LYS 69 Cb 0.06 -0.94 -0.00 0.00 0.00 0.00 0.00 35.03 34.14 1x3a n LYS 69 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1x3a n LEU 70 N -4.55 0.19 -4.45 3.14 4.77 0.37 -5.01 117.00 111.47 1x3a n LEU 70 Ca 0.02 0.21 -0.22 0.00 -0.03 0.00 0.00 56.01 55.98 1x3a n LEU 70 Cb 0.12 -0.53 -0.10 0.00 -2.33 0.00 0.00 43.42 40.58 1x3a n LEU 70 CO -0.07 -0.49 -0.24 0.68 -1.33 0.00 0.00 177.39 175.95 1x3a s VAL 71 N -1.15 0.85 0.30 4.08 -7.23 -1.15 -4.99 120.40 111.11 1x3a s VAL 71 Ca -0.02 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 57.86 1x3a s VAL 71 Cb 0.00 -2.60 -0.10 0.00 0.56 0.00 0.00 36.38 34.25 1x3a s VAL 71 CO 0.03 0.00 1.14 -0.54 -0.31 0.00 0.00 175.10 175.42 1x3a s LYS 72 N -3.85 4.54 0.20 4.82 3.01 -1.26 -4.06 119.74 123.14 1x3a s LYS 72 Ca 0.32 1.88 -0.05 0.00 -1.01 0.00 0.00 55.97 57.10 1x3a s LYS 72 Cb 0.06 -3.12 0.34 0.00 -1.01 0.00 0.00 37.83 34.11 1x3a s LYS 72 CO 0.15 0.10 1.11 -1.91 0.51 0.00 0.00 175.35 175.30 1x3a n GLU 73 N 1.01 -0.06 0.18 1.68 4.07 -1.26 1.00 120.64 127.25 1x3a n GLU 73 Ca -0.00 1.11 -0.14 0.00 -0.06 0.00 0.00 57.16 58.06 1x3a n GLU 73 Cb 0.44 -1.66 -0.07 0.00 -0.06 0.00 0.00 31.44 30.10 1x3a n GLU 73 CO 0.00 0.00 0.00 1.49 -0.06 0.00 0.00 177.13 178.56 1x3a h GLU 74 N 0.00 -0.44 -0.25 5.31 4.81 -1.98 -1.16 114.58 120.87 1x3a h GLU 74 Ca 0.35 0.03 0.06 0.00 -0.13 0.00 0.00 59.36 59.66 1x3a h GLU 74 Cb 0.54 0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.97 1x3a h GLU 74 CO -0.73 -0.30 -0.11 0.28 -0.73 0.00 0.00 179.01 177.43 1x3a h VAL 75 N -0.46 0.65 -0.71 0.32 2.07 0.29 -0.73 116.25 117.69 1x3a h VAL 75 Ca -0.02 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.58 1x3a h VAL 75 Cb 0.39 0.65 -0.05 0.00 -1.52 0.00 0.00 31.29 30.77 1x3a h VAL 75 CO 0.01 0.00 0.47 0.15 0.02 0.00 0.00 177.57 178.22 1x3a h PHE 76 N -0.07 0.67 0.00 1.57 3.04 -0.76 0.24 116.94 121.63 1x3a h PHE 76 Ca 0.13 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.10 1x3a h PHE 76 Cb 0.26 -0.22 0.00 0.00 2.56 0.00 0.00 35.95 38.55 1x3a h PHE 76 CO -0.29 0.33 0.00 0.91 -2.02 0.00 0.00 178.31 177.24 1x3a n TRP 77 N -4.49 0.72 -0.07 0.41 5.03 -0.41 -2.58 117.44 116.05 1x3a n TRP 77 Ca 0.11 0.23 -0.09 0.00 3.03 0.00 0.00 57.50 60.79 1x3a n TRP 77 Cb 0.31 -0.88 -0.05 0.00 -1.03 0.00 0.00 31.31 29.65 1x3a n TRP 77 CO 0.00 0.00 0.00 -0.09 -0.03 0.00 0.00 177.69 177.57 1x3a h ARG 78 N 0.00 0.00 -0.68 -0.99 2.43 0.77 -3.25 114.38 112.67 1x3a h ARG 78 Ca 0.00 0.00 0.03 0.00 -0.81 0.00 0.00 59.98 59.20 1x3a h ARG 78 Cb 0.57 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.08 1x3a h ARG 78 CO 0.00 0.40 0.42 -2.95 -1.51 0.00 0.00 179.97 176.33 1x3a h ASN 79 N -1.00 0.70 0.21 -3.80 7.08 -1.44 -0.81 115.58 116.52 1x3a h ASN 79 Ca -0.07 -0.00 -0.00 0.00 -3.08 0.00 0.00 56.30 53.14 1x3a h ASN 79 Cb 0.61 -0.15 -0.02 0.00 -2.08 0.00 0.00 38.32 36.68 1x3a h ASN 79 CO -0.04 0.49 -0.27 0.22 -2.08 0.00 0.00 177.43 175.74 1x3a h TYR 80 N 0.83 -0.77 -0.62 4.14 3.20 -1.68 -2.09 116.97 119.98 1x3a h TYR 80 Ca 0.27 0.01 0.10 0.00 3.14 0.00 0.00 58.73 62.25 1x3a h TYR 80 Cb 0.01 0.31 -0.08 0.00 1.54 0.00 0.00 36.73 38.50 1x3a h TYR 80 CO -0.04 -0.35 0.21 0.74 -1.64 0.00 0.00 178.16 177.08 1x3a h PHE 81 N -0.50 0.36 -0.61 -3.82 0.04 -1.57 -0.86 116.94 109.98 1x3a h PHE 81 Ca -0.03 0.03 0.11 0.00 2.80 0.00 0.00 57.97 60.88 1x3a h PHE 81 Cb 0.45 -0.06 -0.12 0.00 2.20 0.00 0.00 35.95 38.42 1x3a h PHE 81 CO -0.22 0.06 -0.33 -0.92 -0.60 0.00 0.00 178.31 176.29 1x3a h TYR 82 N 0.37 -0.92 0.26 -0.55 3.20 -0.87 0.21 116.97 118.67 1x3a h TYR 82 Ca 0.32 0.07 -0.01 0.00 3.14 0.00 0.00 58.73 62.25 1x3a h TYR 82 Cb 0.43 0.50 0.00 0.00 1.54 0.00 0.00 36.73 39.20 1x3a h TYR 82 CO -0.19 -0.38 -0.13 0.00 -1.64 0.00 0.00 178.16 175.82 1x3a h ARG 83 N -0.15 -0.34 -0.85 1.82 -0.00 -0.73 -3.17 114.38 110.96 1x3a h ARG 83 Ca 0.24 0.02 0.10 0.00 -0.50 0.00 0.00 59.98 59.84 1x3a h ARG 83 Cb 0.55 0.08 -0.12 0.00 0.00 0.00 0.00 29.97 30.48 1x3a h ARG 83 CO -0.70 -0.02 -0.52 0.28 0.00 0.00 0.00 179.97 179.01 1x3a h VAL 84 N -0.69 0.01 -0.74 2.04 2.07 -0.51 0.20 116.25 118.63 1x3a h VAL 84 Ca -0.04 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.65 1x3a h VAL 84 Cb 0.47 0.01 -0.13 0.00 -1.52 0.00 0.00 31.29 30.12 1x3a h VAL 84 CO 0.06 0.00 -0.07 -1.28 0.02 0.00 0.00 177.57 176.30 1x3a h SER 85 N -0.09 -0.48 -0.22 0.57 0.87 -1.03 0.90 113.55 114.07 1x3a h SER 85 Ca 0.19 0.21 0.06 0.00 -1.23 0.00 0.00 61.79 61.01 1x3a h SER 85 Cb 0.49 0.39 -0.01 0.00 -0.44 0.00 0.00 62.40 62.83 1x3a h SER 85 CO -0.86 -0.21 0.17 -0.07 -0.53 0.00 0.00 176.83 175.33 1x3a h LEU 86 N 0.06 0.00 0.04 2.23 3.38 -0.59 0.21 115.31 120.63 1x3a h LEU 86 Ca 0.39 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.36 1x3a h LEU 86 Cb 0.65 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1x3a h LEU 86 CO -0.70 0.00 -0.02 0.40 0.09 0.00 0.00 178.44 178.21 1x3a h ILE 87 N 0.00 0.00 -1.00 1.22 2.04 0.15 -2.25 117.51 117.67 1x3a h ILE 87 Ca 0.10 -0.77 0.13 0.00 1.00 0.00 0.00 64.86 65.32 1x3a h ILE 87 Cb 0.45 0.00 -0.09 0.00 -0.74 0.00 0.00 36.82 36.44 1x3a h ILE 87 CO -0.00 0.00 0.63 0.11 0.00 0.00 0.00 178.15 178.89 1x3a h LYS 88 N -0.83 0.91 -0.16 2.37 1.57 -0.92 -1.85 116.57 117.66 1x3a h LYS 88 Ca -0.01 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.68 1x3a h LYS 88 Cb 0.04 -0.21 -0.00 0.00 0.08 0.00 0.00 32.23 32.14 1x3a h LYS 88 CO 0.01 0.60 -0.05 1.96 -0.57 0.00 0.00 179.45 181.40 1x3a h GLN 89 N 0.94 0.32 -0.94 3.15 1.08 -0.72 -3.11 115.11 115.83 1x3a h GLN 89 Ca 0.51 -0.13 0.28 0.00 -1.45 0.00 0.00 58.65 57.86 1x3a h GLN 89 Cb 0.58 -0.01 -0.16 0.00 -0.05 0.00 0.00 27.48 27.84 1x3a h GLN 89 CO -0.28 0.61 0.30 1.03 -0.95 0.00 0.00 178.83 179.54 1x3a h SER 90 N 0.01 0.04 -0.33 1.46 0.87 -0.70 -3.34 113.55 111.57 1x3a h SER 90 Ca 0.04 0.22 -0.61 0.00 -1.23 0.00 0.00 61.79 60.21 1x3a h SER 90 Cb 0.50 0.29 -0.05 0.00 -0.44 0.00 0.00 62.40 62.70 1x3a h SER 90 CO 0.02 -0.23 1.55 0.00 -0.53 0.00 0.00 176.83 177.63 1x3a n ALA 91 N -2.65 0.45 -3.68 6.23 0.00 -1.13 -0.05 120.51 119.68 1x3a n ALA 91 Ca 0.26 -0.15 -0.21 0.00 0.00 0.00 0.00 53.44 53.34 1x3a n ALA 91 Cb 0.84 -2.34 0.04 0.00 0.00 0.00 0.00 19.45 17.98 1x3a n ALA 91 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1x3a n GLN 92 N 8.17 -4.80 -1.64 0.00 6.02 -1.26 -4.84 117.38 119.03 1x3a n GLN 92 Ca 0.56 0.63 -0.49 0.00 -0.01 0.00 0.00 57.00 57.69 1x3a n GLN 92 Cb 0.09 -5.19 -0.05 0.00 1.02 0.00 0.00 30.24 26.11 1x3a n GLN 92 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1x3a n LEU 93 N -4.24 2.55 0.03 1.08 -0.00 0.93 -4.87 117.00 112.48 1x3a n LEU 93 Ca -0.29 1.09 0.00 0.00 -0.00 0.00 0.00 56.01 56.81 1x3a n LEU 93 Cb 0.67 -1.33 0.00 0.00 -0.00 0.00 0.00 43.42 42.77 1x3a n LEU 93 CO 0.68 -0.56 -0.26 0.41 -0.00 0.00 0.00 177.39 177.66 1x3a n THR 94 N 3.22 0.51 -3.71 1.96 -1.04 -1.26 -5.08 114.28 108.88 1x3a n THR 94 Ca 0.18 0.17 -0.14 0.00 -2.04 0.00 0.00 64.05 62.22 1x3a n THR 94 Cb 0.25 -1.46 -0.14 0.00 -1.82 0.00 0.00 70.33 67.15 1x3a n THR 94 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 1x3a s SER 95 N -5.41 0.04 0.00 8.00 1.04 -1.26 -5.06 113.70 111.05 1x3a s SER 95 Ca 0.00 0.45 0.00 0.00 0.48 0.00 0.00 55.95 56.88 1x3a s SER 95 Cb 0.00 0.38 0.00 0.00 0.10 0.00 0.00 66.02 66.50 1x3a s SER 95 CO 0.00 -0.19 0.00 0.61 0.98 0.00 0.00 173.24 174.64 1x3a n GLY 96 N 4.60 0.34 3.63 7.32 0.00 -1.26 -5.11 105.19 114.71 1x3a n GLY 96 Ca -0.19 0.06 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 1x3a n GLY 96 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x3a s PRO 97 N 0.00 3.80 0.27 1.61 0.04 -1.26 -4.99 135.00 134.47 1x3a s PRO 97 Ca 0.00 1.67 0.02 0.00 0.04 0.00 0.00 61.00 62.72 1x3a s PRO 97 Cb 0.00 -4.03 -0.05 0.00 0.04 0.00 0.00 34.50 30.45 1x3a s PRO 97 CO 0.00 -1.29 0.08 -1.54 0.04 0.00 0.00 177.00 174.29 1x3a s SER 98 N 4.21 1.45 -1.50 6.66 1.04 -1.26 -4.84 113.70 119.46 1x3a s SER 98 Ca 0.71 -1.37 -0.11 0.00 0.48 0.00 0.00 55.95 55.66 1x3a s SER 98 Cb -0.25 0.11 0.07 0.00 0.10 0.00 0.00 66.02 66.05 1x3a s SER 98 CO 0.29 -0.70 0.88 -1.20 0.98 0.00 0.00 173.24 173.50 1x3a n SER 99 N -0.50 -3.76 0.00 7.02 7.64 -1.26 -5.20 113.62 117.56 1x3a n SER 99 Ca -0.01 -0.82 0.00 0.00 1.01 0.00 0.00 58.87 59.05 1x3a n SER 99 Cb 0.66 -3.78 0.00 0.00 -1.01 0.00 0.00 64.21 60.09 1x3a n SER 99 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64