#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 4.79 -0.53 1.61 1.04 -1.26 -4.91 113.70 114.44 1x3a s SER 2 Ca 0.00 1.01 -0.22 0.00 0.48 0.00 0.00 55.95 57.22 1x3a s SER 2 Cb 0.00 -2.51 0.05 0.00 0.10 0.00 0.00 66.02 63.66 1x3a s SER 2 CO 0.00 -2.62 0.81 -0.44 0.98 0.00 0.00 173.24 171.97 1x3a s SER 3 N 10.62 6.30 -0.48 7.02 0.01 -1.26 -4.89 113.70 131.02 1x3a s SER 3 Ca 0.90 -0.56 0.06 0.00 1.31 0.00 0.00 55.95 57.67 1x3a s SER 3 Cb -0.18 -2.38 0.25 0.00 0.21 0.00 0.00 66.02 63.92 1x3a s SER 3 CO 0.26 -1.08 0.87 0.61 0.41 0.00 0.00 173.24 174.31 1x3a n GLY 4 N 5.13 0.33 3.68 3.44 0.00 -1.26 -5.13 105.19 111.39 1x3a n GLY 4 Ca -0.01 -0.02 -0.45 0.00 0.00 0.00 0.00 46.02 45.54 1x3a n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x3a n SER 5 N 1.53 3.35 -3.71 1.61 7.64 -1.26 -4.85 113.62 117.92 1x3a n SER 5 Ca 0.10 1.08 -0.36 0.00 1.01 0.00 0.00 58.87 60.70 1x3a n SER 5 Cb 0.63 -1.47 -0.00 0.00 -1.01 0.00 0.00 64.21 62.35 1x3a n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1x3a n SER 6 N 3.47 -2.39 0.00 6.43 7.64 -1.26 -4.48 113.62 123.03 1x3a n SER 6 Ca 0.16 0.72 0.00 0.00 1.01 0.00 0.00 58.87 60.76 1x3a n SER 6 Cb 0.31 -0.76 0.00 0.00 -1.01 0.00 0.00 64.21 62.74 1x3a n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x3a n GLY 7 N 2.00 1.40 3.50 0.23 0.00 -1.26 -5.09 105.19 105.97 1x3a n GLY 7 Ca 0.10 -0.07 -0.44 0.00 0.00 0.00 0.00 46.02 45.61 1x3a n GLY 7 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1x3a n THR 8 N 0.00 0.09 -1.33 2.61 -1.04 -1.26 -4.86 114.28 108.49 1x3a n THR 8 Ca 0.00 -0.41 -0.38 0.00 -2.04 0.00 0.00 64.05 61.21 1x3a n THR 8 Cb 0.00 -1.94 0.02 0.00 -1.82 0.00 0.00 70.33 66.60 1x3a n THR 8 CO 0.00 0.00 0.00 -0.46 -0.64 0.00 0.00 175.07 173.97 1x3a n ASN 9 N 12.07 -2.53 -4.01 8.00 6.94 -1.26 -4.76 115.26 129.70 1x3a n ASN 9 Ca 0.42 0.68 -0.42 0.00 -0.02 0.00 0.00 54.58 55.24 1x3a n ASN 9 Cb 0.32 -1.00 -0.00 0.00 -2.36 0.00 0.00 39.78 36.74 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 1x3a n ASP 10 N 1.58 4.17 0.05 0.53 8.00 -1.26 -4.58 116.55 125.04 1x3a n ASP 10 Ca 0.09 -2.86 0.01 0.00 0.71 0.00 0.00 54.79 52.74 1x3a n ASP 10 Cb 0.48 -1.68 -0.07 0.00 -0.02 0.00 0.00 41.12 39.83 1x3a n ASP 10 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1x3a h GLU 11 N 6.61 0.00 -0.50 -1.24 9.09 -2.01 -3.24 114.58 123.29 1x3a h GLU 11 Ca 0.52 0.00 0.05 0.00 0.05 0.00 0.00 59.36 59.98 1x3a h GLU 11 Cb 0.72 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 27.79 1x3a h GLU 11 CO 1.74 0.30 0.34 0.93 0.05 0.00 0.00 179.01 182.37 1x3a h GLU 12 N 0.00 0.48 0.08 1.06 5.08 -1.98 -2.87 114.58 116.44 1x3a h GLU 12 Ca -0.13 -0.03 -0.22 0.00 -1.00 0.00 0.00 59.36 57.98 1x3a h GLU 12 Cb 1.53 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 30.67 1x3a h GLU 12 CO 0.05 0.32 -1.11 0.00 -1.00 0.00 0.00 179.01 177.26 1x3a h THR 13 N 0.50 1.17 -0.83 1.13 1.03 -1.96 -3.30 112.91 110.64 1x3a h THR 13 Ca 0.21 -2.36 0.31 0.00 -0.01 0.00 0.00 66.41 64.56 1x3a h THR 13 Cb 0.22 2.77 -0.11 0.00 -1.07 0.00 0.00 68.15 69.95 1x3a h THR 13 CO -0.06 0.62 0.50 -0.38 -0.01 0.00 0.00 175.52 176.19 1x3a n ILE 14 N -4.14 -0.23 0.06 0.00 5.41 -1.08 0.23 119.36 119.61 1x3a n ILE 14 Ca -0.23 1.31 -0.21 0.00 1.00 0.00 0.00 62.75 64.62 1x3a n ILE 14 Cb 0.79 -2.14 -0.15 0.00 -0.71 0.00 0.00 39.64 37.43 1x3a n ILE 14 CO 0.00 0.00 0.00 -0.61 0.00 0.00 0.00 176.55 175.94 1x3a h GLN 15 N 0.00 0.33 -0.97 0.38 5.75 -1.69 -3.18 115.11 115.73 1x3a h GLN 15 Ca 0.60 -0.57 0.11 0.00 -0.15 0.00 0.00 58.65 58.64 1x3a h GLN 15 Cb 1.77 0.21 -0.08 0.00 1.07 0.00 0.00 27.48 30.45 1x3a h GLN 15 CO -0.41 1.27 0.62 1.96 -2.65 0.00 0.00 178.83 179.61 1x3a h GLN 16 N -0.27 0.93 0.37 1.69 1.08 0.28 -1.42 115.11 117.78 1x3a h GLN 16 Ca -0.20 -0.06 -0.02 0.00 -1.45 0.00 0.00 58.65 56.93 1x3a h GLN 16 Cb 1.76 -0.21 0.00 0.00 -0.05 0.00 0.00 27.48 28.98 1x3a h GLN 16 CO 0.16 0.62 -0.18 1.96 -0.95 0.00 0.00 178.83 180.44 1x3a h GLN 17 N 0.96 -0.48 -0.34 1.46 4.20 -1.06 -3.16 115.11 116.69 1x3a h GLN 17 Ca 0.47 0.03 0.08 0.00 0.06 0.00 0.00 58.65 59.28 1x3a h GLN 17 Cb 0.46 0.11 -0.08 0.00 0.30 0.00 0.00 27.48 28.27 1x3a h GLN 17 CO -0.23 -0.18 -0.20 0.82 -0.67 0.00 0.00 178.83 178.36 1x3a h ILE 18 N -0.76 0.43 -1.25 2.54 2.04 -1.44 0.29 117.51 119.36 1x3a h ILE 18 Ca -0.05 0.00 0.38 0.00 1.00 0.00 0.00 64.86 66.19 1x3a h ILE 18 Cb 0.51 0.43 -0.11 0.00 -0.74 0.00 0.00 36.82 36.91 1x3a h ILE 18 CO 0.08 0.00 0.81 -0.07 0.00 0.00 0.00 178.15 178.98 1x3a h LEU 19 N -0.16 0.28 -0.54 1.44 3.38 -1.29 0.40 115.31 118.83 1x3a h LEU 19 Ca 0.17 0.11 0.08 0.00 0.09 0.00 0.00 57.88 58.33 1x3a h LEU 19 Cb 0.43 0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.19 1x3a h LEU 19 CO -0.44 -0.09 0.19 0.00 0.09 0.00 0.00 178.44 178.19 1x3a h ALA 20 N 1.58 0.66 -0.77 1.53 0.00 -0.90 -0.64 119.26 120.73 1x3a h ALA 20 Ca 0.74 0.07 0.15 0.00 0.00 0.00 0.00 54.91 55.87 1x3a h ALA 20 Cb 2.27 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 20.06 1x3a h ALA 20 CO -0.35 -0.21 0.51 -0.07 0.00 0.00 0.00 179.25 179.13 1x3a h LEU 21 N 0.37 0.42 -0.85 0.00 3.38 -0.25 0.45 115.31 118.82 1x3a h LEU 21 Ca 0.26 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.26 1x3a h LEU 21 Cb 0.30 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1x3a h LEU 21 CO -0.27 0.22 0.00 0.28 0.09 0.00 0.00 178.44 178.76 1x3a h SER 22 N 0.45 0.00 -0.52 -0.43 0.02 -1.12 -2.57 113.55 109.38 1x3a h SER 22 Ca 0.38 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.33 1x3a h SER 22 Cb 0.83 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.37 1x3a h SER 22 CO -0.13 0.00 0.00 0.00 -1.14 0.00 0.00 176.83 175.56 1x3a n ALA 23 N -1.92 3.47 -3.29 3.77 0.00 0.16 -4.38 120.51 118.31 1x3a n ALA 23 Ca 0.02 -1.92 -0.14 0.00 0.00 0.00 0.00 53.44 51.41 1x3a n ALA 23 Cb 0.30 -0.99 -0.09 0.00 0.00 0.00 0.00 19.45 18.68 1x3a n ALA 23 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1x3a s ASP 24 N -1.07 -0.33 -0.22 0.00 -1.08 -0.97 -5.06 116.67 107.94 1x3a s ASP 24 Ca 0.50 0.43 0.11 0.00 -0.52 0.00 0.00 52.55 53.07 1x3a s ASP 24 Cb 0.37 0.53 -0.21 0.00 -1.46 0.00 0.00 42.92 42.15 1x3a s ASP 24 CO 0.16 -0.35 -0.06 2.29 0.52 0.00 0.00 175.17 177.73 1x3a n LYS 25 N 1.82 0.67 -0.62 4.34 2.85 -1.26 -4.36 118.16 121.60 1x3a n LYS 25 Ca -0.18 0.06 0.49 0.00 -1.05 0.00 0.00 58.31 57.63 1x3a n LYS 25 Cb 0.57 -1.52 0.78 0.00 -0.65 0.00 0.00 35.03 34.20 1x3a n LYS 25 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 177.40 177.26 1x3a h ARG 26 N 0.00 0.01 -0.02 -1.58 2.43 -1.97 1.19 114.38 114.45 1x3a h ARG 26 Ca -0.56 -0.00 -0.17 0.00 -0.81 0.00 0.00 59.98 58.44 1x3a h ARG 26 Cb 2.09 -0.00 0.01 0.00 -0.42 0.00 0.00 29.97 31.65 1x3a h ARG 26 CO -0.02 0.01 -0.65 -2.95 -1.51 0.00 0.00 179.97 174.85 1x3a h ASN 27 N 0.01 0.60 0.38 -3.80 7.08 -1.89 0.92 115.58 118.87 1x3a h ASN 27 Ca 0.89 -0.74 -0.00 0.00 -3.08 0.00 0.00 56.30 53.38 1x3a h ASN 27 Cb 3.41 -0.18 -0.00 0.00 -2.08 0.00 0.00 38.32 39.47 1x3a h ASN 27 CO -0.12 1.26 -0.01 -0.26 -2.08 0.00 0.00 177.43 176.22 1x3a h PHE 28 N 0.00 0.00 0.02 4.14 0.04 0.12 -3.00 116.94 118.26 1x3a h PHE 28 Ca -0.08 0.00 -0.38 0.00 2.80 0.00 0.00 57.97 60.31 1x3a h PHE 28 Cb 1.34 0.00 -0.05 0.00 2.20 0.00 0.00 35.95 39.43 1x3a h PHE 28 CO 0.14 0.01 -2.19 1.28 -0.60 0.00 0.00 178.31 176.95 1x3a n LEU 29 N -3.12 2.34 -4.70 1.54 4.77 -0.57 -4.66 117.00 112.60 1x3a n LEU 29 Ca -0.02 0.20 -0.42 0.00 -0.03 0.00 0.00 56.01 55.74 1x3a n LEU 29 Cb 0.16 -0.92 -0.03 0.00 -2.33 0.00 0.00 43.42 40.30 1x3a n LEU 29 CO 0.23 0.67 1.40 -0.60 -1.33 0.00 0.00 177.39 177.76 1x3a s ARG 30 N -2.49 4.15 0.20 3.23 3.00 0.31 -5.00 118.95 122.36 1x3a s ARG 30 Ca -0.33 2.52 0.10 0.00 -1.00 0.00 0.00 55.73 57.02 1x3a s ARG 30 Cb 0.10 -3.45 -0.04 0.00 0.00 0.00 0.00 34.95 31.56 1x3a s ARG 30 CO 0.59 -0.78 -0.20 0.16 0.00 0.00 0.00 175.30 175.07 1x3a s ASP 31 N 2.19 3.08 0.58 -2.12 -4.77 -1.26 -4.72 116.67 109.65 1x3a s ASP 31 Ca 0.77 -0.92 -0.18 0.00 -3.30 0.00 0.00 52.55 48.93 1x3a s ASP 31 Cb -0.45 -0.21 -0.04 0.00 -1.09 0.00 0.00 42.92 41.12 1x3a s ASP 31 CO 0.34 0.01 1.12 -2.16 0.70 0.00 0.00 175.17 175.19 1x3a s PRO 32 N -3.00 3.20 0.29 2.11 0.04 -1.26 -5.05 135.00 131.33 1x3a s PRO 32 Ca 0.21 1.54 -0.05 0.00 0.04 0.00 0.00 61.00 62.74 1x3a s PRO 32 Cb -0.06 -1.99 0.07 0.00 0.04 0.00 0.00 34.50 32.56 1x3a s PRO 32 CO 0.09 -0.96 0.26 -0.35 0.04 0.00 0.00 177.00 176.08 1x3a n PRO 33 N -1.63 -1.53 -0.08 0.56 -0.04 -1.26 -5.02 135.00 126.00 1x3a n PRO 33 Ca 0.11 -0.41 -0.14 0.00 -0.04 0.00 0.00 63.50 63.02 1x3a n PRO 33 Cb 0.51 -0.38 -0.09 0.00 -0.04 0.00 0.00 33.50 33.50 1x3a n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1x3a h ALA 34 N -2.18 0.12 -0.81 0.55 0.00 -2.05 -3.37 119.26 111.53 1x3a h ALA 34 Ca -0.10 -0.76 0.24 0.00 0.00 0.00 0.00 54.91 54.29 1x3a h ALA 34 Cb 0.30 0.42 -0.15 0.00 0.00 0.00 0.00 17.79 18.36 1x3a h ALA 34 CO 0.06 0.41 0.09 0.41 0.00 0.00 0.00 179.25 180.22 1x3a n GLY 35 N 1.55 -1.01 3.68 0.00 0.00 -1.26 -4.12 105.19 104.03 1x3a n GLY 35 Ca -0.18 0.77 -0.42 0.00 0.00 0.00 0.00 46.02 46.18 1x3a n GLY 35 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x3a s VAL 36 N -5.65 3.98 -0.17 1.61 0.11 -1.26 -4.90 120.40 114.12 1x3a s VAL 36 Ca -0.10 1.27 -0.00 0.00 -2.93 0.00 0.00 61.98 60.23 1x3a s VAL 36 Cb 0.24 -3.82 0.14 0.00 -1.53 0.00 0.00 36.38 31.41 1x3a s VAL 36 CO 0.63 -0.05 1.82 0.00 -3.33 0.00 0.00 175.10 174.16 1x3a n GLN 37 N 5.98 1.43 -1.50 1.54 6.02 -1.26 -4.88 117.38 124.72 1x3a n GLN 37 Ca 0.14 -0.88 -0.41 0.00 -0.01 0.00 0.00 57.00 55.83 1x3a n GLN 37 Cb 0.44 -1.35 -0.13 0.00 1.02 0.00 0.00 30.24 30.23 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 1x3a n PHE 38 N 0.63 0.71 -2.61 1.08 7.35 -1.26 -4.82 117.46 118.54 1x3a n PHE 38 Ca 0.17 0.35 -0.43 0.00 -0.76 0.00 0.00 57.45 56.78 1x3a n PHE 38 Cb 0.62 -2.42 -0.02 0.00 0.35 0.00 0.00 39.48 38.01 1x3a n PHE 38 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 1x3a s ASN 39 N 9.40 6.58 -0.32 -2.13 0.01 -1.26 -4.97 114.94 122.24 1x3a s ASN 39 Ca 1.30 0.36 -0.00 0.00 -0.71 0.00 0.00 52.86 53.80 1x3a s ASN 39 Cb -1.10 -2.54 0.10 0.00 0.41 0.00 0.00 41.25 38.12 1x3a s ASN 39 CO 0.46 -1.29 0.11 0.12 -1.51 0.00 0.00 177.10 174.99 1x3a s PHE 40 N 4.52 1.78 -1.28 2.20 5.36 -1.26 -5.05 117.98 124.25 1x3a s PHE 40 Ca 0.46 -1.84 -0.18 0.00 -0.96 0.00 0.00 56.93 54.41 1x3a s PHE 40 Cb -0.07 -1.75 0.02 0.00 -0.34 0.00 0.00 43.02 40.87 1x3a s PHE 40 CO 0.30 -0.87 1.94 -0.25 -1.46 0.00 0.00 175.22 174.88 1x3a n ASP 41 N 4.68 4.12 -0.33 6.13 9.92 -1.26 -4.77 116.55 135.05 1x3a n ASP 41 Ca -0.00 -2.84 0.33 0.00 -0.53 0.00 0.00 54.79 51.74 1x3a n ASP 41 Cb 0.41 -1.66 0.51 0.00 -0.64 0.00 0.00 41.12 39.74 1x3a n ASP 41 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1x3a n PHE 42 N 8.40 0.00 0.13 1.24 -0.00 -1.26 0.94 117.46 126.91 1x3a n PHE 42 Ca 0.49 0.00 -0.13 0.00 -0.00 0.00 0.00 57.45 57.81 1x3a n PHE 42 Cb 0.43 -0.30 -0.08 0.00 -0.00 0.00 0.00 39.48 39.53 1x3a n PHE 42 CO 0.00 0.00 0.00 0.22 -0.00 0.00 0.00 176.76 176.98 1x3a h ASP 43 N 0.00 -0.28 0.85 -2.13 3.58 -1.99 1.93 116.42 118.39 1x3a h ASP 43 Ca 0.58 -0.19 0.00 0.00 0.42 0.00 0.00 57.03 57.84 1x3a h ASP 43 Cb 2.98 0.07 0.00 0.00 1.72 0.00 0.00 39.33 44.10 1x3a h ASP 43 CO -0.01 0.05 -0.05 0.00 -2.88 0.00 0.00 179.24 176.35 1x3a n GLN 44 N -5.10 0.11 0.00 0.28 1.13 0.27 -3.18 117.38 110.88 1x3a n GLN 44 Ca -0.09 -0.01 0.05 0.00 -1.94 0.00 0.00 57.00 55.01 1x3a n GLN 44 Cb 0.24 -1.50 -0.02 0.00 0.11 0.00 0.00 30.24 29.07 1x3a n GLN 44 CO 0.00 0.00 0.00 -1.33 -1.44 0.00 0.00 177.06 174.29 1x3a n MET 45 N -1.44 2.76 0.26 -1.09 2.81 0.09 -4.36 117.12 116.15 1x3a n MET 45 Ca 0.08 -0.36 -0.14 0.00 -1.81 0.00 0.00 57.70 55.47 1x3a n MET 45 Cb 0.32 -1.04 -0.07 0.00 -0.71 0.00 0.00 33.22 31.71 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 0.68 -0.64 -0.09 2.03 3.20 0.31 -2.65 116.97 119.81 1x3a h TYR 46 Ca 0.00 -0.02 -0.12 0.00 3.14 0.00 0.00 58.73 61.74 1x3a h TYR 46 Cb 0.30 0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.77 1x3a h TYR 46 CO 0.00 -0.31 -0.46 -1.00 -1.64 0.00 0.00 178.16 174.74 1x3a h PRO 47 N -0.99 0.22 0.00 1.82 0.13 -1.80 -2.90 132.00 128.48 1x3a h PRO 47 Ca -0.07 -0.11 -0.03 0.00 -0.87 0.00 0.00 66.00 64.91 1x3a h PRO 47 Cb 0.61 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.74 1x3a h PRO 47 CO 0.12 0.64 -0.16 0.28 -0.23 0.00 0.00 178.00 178.65 1x3a h VAL 48 N 0.18 0.75 -0.06 1.56 2.07 -1.76 -2.50 116.25 116.49 1x3a h VAL 48 Ca 0.01 -0.65 -0.20 0.00 0.82 0.00 0.00 66.70 66.68 1x3a h VAL 48 Cb 0.89 1.39 -0.00 0.00 -1.52 0.00 0.00 31.29 32.05 1x3a h VAL 48 CO 0.07 0.16 -0.80 0.00 0.02 0.00 0.00 177.57 177.02 1x3a h ALA 49 N 1.84 0.49 -0.97 1.67 0.00 -1.25 -3.23 119.26 117.81 1x3a h ALA 49 Ca -0.00 -0.64 0.26 0.00 0.00 0.00 0.00 54.91 54.53 1x3a h ALA 49 Cb 0.38 -0.04 -0.13 0.00 0.00 0.00 0.00 17.79 18.00 1x3a h ALA 49 CO 0.02 0.77 0.52 -0.07 0.00 0.00 0.00 179.25 180.49 1x3a h LEU 50 N 0.30 0.53 -1.19 0.00 3.38 -1.47 0.52 115.31 117.37 1x3a h LEU 50 Ca -0.05 0.16 -0.03 0.00 0.09 0.00 0.00 57.88 58.04 1x3a h LEU 50 Cb 1.40 0.09 -0.02 0.00 0.09 0.00 0.00 40.66 42.22 1x3a h LEU 50 CO 0.14 0.01 0.16 0.58 0.09 0.00 0.00 178.44 179.43 1x3a h VAL 51 N 0.46 1.20 0.00 1.22 2.07 -1.66 -1.06 116.25 118.48 1x3a h VAL 51 Ca 0.64 -0.66 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1x3a h VAL 51 Cb 1.28 0.65 0.00 0.00 -1.52 0.00 0.00 31.29 31.70 1x3a h VAL 51 CO -0.53 0.25 0.00 0.23 0.02 0.00 0.00 177.57 177.54 1x3a n MET 52 N -4.32 0.12 0.03 1.57 2.81 0.18 -2.79 117.12 114.72 1x3a n MET 52 Ca 0.04 0.35 -0.21 0.00 -1.81 0.00 0.00 57.70 56.06 1x3a n MET 52 Cb 0.18 -1.72 -0.14 0.00 -0.71 0.00 0.00 33.22 30.83 1x3a n MET 52 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1x3a h LEU 53 N 0.00 0.45 0.00 4.03 3.38 -0.81 -2.97 115.31 119.39 1x3a h LEU 53 Ca 0.00 -0.90 0.00 0.00 0.09 0.00 0.00 57.88 57.07 1x3a h LEU 53 Cb 0.33 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.93 1x3a h LEU 53 CO 0.00 1.55 0.00 0.00 0.09 0.00 0.00 178.44 180.08 1x3a n GLN 54 N -3.98 0.27 -0.08 1.13 10.64 -1.13 -3.00 117.38 121.25 1x3a n GLN 54 Ca -0.20 0.08 -0.16 0.00 -1.83 0.00 0.00 57.00 54.89 1x3a n GLN 54 Cb 0.89 -1.50 -0.14 0.00 -0.86 0.00 0.00 30.24 28.63 1x3a n GLN 54 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 1x3a n GLU 55 N -1.31 0.68 -3.98 2.61 -0.58 -1.12 -4.88 120.64 112.06 1x3a n GLU 55 Ca 0.10 0.16 -0.30 0.00 -0.42 0.00 0.00 57.16 56.70 1x3a n GLU 55 Cb 0.18 -1.60 -0.16 0.00 -0.57 0.00 0.00 31.44 29.29 1x3a n GLU 55 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1x3a s ASP 56 N -6.39 2.91 0.26 1.62 1.01 -1.12 -5.00 116.67 109.97 1x3a s ASP 56 Ca -0.23 -0.64 0.07 0.00 0.71 0.00 0.00 52.55 52.46 1x3a s ASP 56 Cb 0.08 -1.12 0.33 0.00 1.01 0.00 0.00 42.92 43.22 1x3a s ASP 56 CO 0.72 -0.12 1.60 1.05 0.21 0.00 0.00 175.17 178.63 1x3a h GLU 57 N 8.05 0.12 0.00 8.23 4.11 -1.90 -2.71 114.58 130.48 1x3a h GLU 57 Ca -0.31 -0.08 0.00 0.00 0.07 0.00 0.00 59.36 59.03 1x3a h GLU 57 Cb 1.12 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.38 1x3a h GLU 57 CO 0.48 0.68 0.00 1.28 0.07 0.00 0.00 179.01 181.51 1x3a n LEU 58 N -3.86 0.65 0.01 3.06 4.77 -1.26 -0.84 117.00 119.53 1x3a n LEU 58 Ca -0.02 0.67 -0.22 0.00 -0.03 0.00 0.00 56.01 56.41 1x3a n LEU 58 Cb 0.60 -0.59 -0.14 0.00 -2.33 0.00 0.00 43.42 40.96 1x3a n LEU 58 CO 0.43 -0.58 -0.73 0.25 -1.33 0.00 0.00 177.39 175.43 1x3a h LEU 59 N 0.00 0.43 0.03 2.23 5.85 -1.69 -3.28 115.31 118.88 1x3a h LEU 59 Ca 0.00 -0.93 -0.00 0.00 0.84 0.00 0.00 57.88 57.79 1x3a h LEU 59 Cb 0.34 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.23 1x3a h LEU 59 CO 0.00 1.82 -0.01 0.77 -0.34 0.00 0.00 178.44 180.68 1x3a h SER 60 N 0.01 -0.03 -1.02 1.25 4.64 -1.41 -2.10 113.55 114.90 1x3a h SER 60 Ca -0.40 -0.31 0.24 0.00 -0.47 0.00 0.00 61.79 60.85 1x3a h SER 60 Cb 2.00 0.01 -0.10 0.00 -0.31 0.00 0.00 62.40 63.99 1x3a h SER 60 CO 0.09 0.62 0.64 0.07 -0.87 0.00 0.00 176.83 177.37 1x3a h LYS 61 N -1.00 0.49 0.25 4.77 2.10 -1.22 -1.24 116.57 120.71 1x3a h LYS 61 Ca -0.00 -0.03 -0.01 0.00 -2.00 0.00 0.00 60.65 58.60 1x3a h LYS 61 Cb 0.34 -0.11 0.00 0.00 -0.90 0.00 0.00 32.23 31.56 1x3a h LYS 61 CO 0.01 0.33 -0.12 0.52 -2.00 0.00 0.00 179.45 178.18 1x3a h MET 62 N 0.51 -0.32 -0.88 0.07 2.86 -1.67 -3.03 114.93 112.46 1x3a h MET 62 Ca 0.60 0.02 0.12 0.00 -2.06 0.00 0.00 59.70 58.38 1x3a h MET 62 Cb 1.31 0.07 -0.14 0.00 0.06 0.00 0.00 31.60 32.90 1x3a h MET 62 CO -0.35 -0.11 -0.44 -0.09 1.06 0.00 0.00 176.91 176.97 1x3a h ARG 63 N -1.05 -0.06 -0.27 1.72 2.43 -0.79 1.96 114.38 118.32 1x3a h ARG 63 Ca -0.03 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.20 1x3a h ARG 63 Cb 0.35 0.01 -0.07 0.00 -0.42 0.00 0.00 29.97 29.85 1x3a h ARG 63 CO 0.06 -0.04 -0.18 0.35 -1.51 0.00 0.00 179.97 178.64 1x3a h PHE 64 N -0.06 -0.47 0.00 2.20 3.57 -1.38 2.03 116.94 122.84 1x3a h PHE 64 Ca 0.26 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.79 1x3a h PHE 64 Cb 0.54 0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.53 1x3a h PHE 64 CO -0.86 -0.26 0.00 0.00 -2.23 0.00 0.00 178.31 174.96 1x3a n ALA 65 N -2.73 2.17 -0.35 2.41 0.00 0.33 -2.73 120.51 119.60 1x3a n ALA 65 Ca -0.00 -0.10 0.04 0.00 0.00 0.00 0.00 53.44 53.38 1x3a n ALA 65 Cb 0.26 -1.39 0.07 0.00 0.00 0.00 0.00 19.45 18.38 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 -1.40 2.30 -3.64 0.00 4.77 0.64 -4.68 117.00 114.99 1x3a n LEU 66 Ca 0.08 -2.34 -0.06 0.00 -0.03 0.00 0.00 56.01 53.66 1x3a n LEU 66 Cb 0.24 -0.17 -0.07 0.00 -2.33 0.00 0.00 43.42 41.09 1x3a n LEU 66 CO 0.21 0.59 0.51 -0.69 -1.33 0.00 0.00 177.39 176.68 1x3a s VAL 67 N -1.59 0.00 -1.89 4.08 1.01 0.66 -0.87 120.40 121.79 1x3a s VAL 67 Ca 0.13 0.00 0.15 0.00 0.00 0.00 0.00 61.98 62.27 1x3a s VAL 67 Cb 0.11 -1.00 0.41 0.00 0.00 0.00 0.00 36.38 35.90 1x3a s VAL 67 CO 0.03 0.00 1.36 -0.81 0.00 0.00 0.00 175.10 175.68 1x3a n PRO 68 N 3.73 0.44 -0.16 2.72 -0.04 -1.26 -4.41 135.00 136.03 1x3a n PRO 68 Ca -0.18 0.03 -0.04 0.00 -0.04 0.00 0.00 63.50 63.26 1x3a n PRO 68 Cb 0.58 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.50 1x3a n PRO 68 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x3a n LYS 69 N -1.05 -0.16 -0.01 0.54 4.76 -1.26 -2.92 118.16 118.06 1x3a n LYS 69 Ca 0.11 0.57 -0.01 0.00 -2.87 0.00 0.00 58.31 56.12 1x3a n LYS 69 Cb 0.07 -0.85 -0.00 0.00 -1.84 0.00 0.00 35.03 32.41 1x3a n LYS 69 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1x3a n LEU 70 N -4.43 0.30 -4.38 -0.35 4.77 -0.05 -5.02 117.00 107.84 1x3a n LEU 70 Ca 0.01 0.30 -0.19 0.00 -0.03 0.00 0.00 56.01 56.10 1x3a n LEU 70 Cb 0.10 -0.56 -0.10 0.00 -2.33 0.00 0.00 43.42 40.52 1x3a n LEU 70 CO -0.06 -0.50 -0.32 0.68 -1.33 0.00 0.00 177.39 175.86 1x3a s VAL 71 N -1.21 1.22 0.75 4.08 -7.23 -1.15 -4.99 120.40 111.87 1x3a s VAL 71 Ca -0.03 -2.05 -0.13 0.00 -1.81 0.00 0.00 61.98 57.96 1x3a s VAL 71 Cb 0.00 -2.47 0.05 0.00 0.56 0.00 0.00 36.38 34.52 1x3a s VAL 71 CO 0.04 -0.25 1.15 -0.54 -0.31 0.00 0.00 175.10 175.19 1x3a s LYS 72 N -3.84 2.17 0.61 4.82 1.02 -1.26 -4.07 119.74 119.19 1x3a s LYS 72 Ca 0.31 1.53 0.31 0.00 0.02 0.00 0.00 55.97 58.13 1x3a s LYS 72 Cb 0.06 -1.86 1.73 0.00 -0.52 0.00 0.00 37.83 37.24 1x3a s LYS 72 CO 0.11 -1.76 2.10 1.49 -0.92 0.00 0.00 175.35 176.37 1x3a h GLU 73 N -0.58 0.00 0.09 1.68 4.81 -1.95 -0.76 114.58 117.87 1x3a h GLU 73 Ca -0.46 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 58.77 1x3a h GLU 73 Cb 1.27 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.65 1x3a h GLU 73 CO 0.50 0.00 -0.04 1.49 -0.73 0.00 0.00 179.01 180.23 1x3a h GLU 74 N 0.00 -0.11 -0.29 1.92 4.57 -2.00 -3.24 114.58 115.43 1x3a h GLU 74 Ca 0.07 0.01 0.06 0.00 -1.18 0.00 0.00 59.36 58.32 1x3a h GLU 74 Cb 0.49 0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 29.04 1x3a h GLU 74 CO -0.00 -0.08 -0.13 0.28 -1.18 0.00 0.00 179.01 177.90 1x3a h VAL 75 N -0.92 0.58 -0.45 0.32 2.07 -1.85 -2.10 116.25 113.89 1x3a h VAL 75 Ca -0.01 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.55 1x3a h VAL 75 Cb 0.09 0.58 -0.07 0.00 -1.52 0.00 0.00 31.29 30.37 1x3a h VAL 75 CO 0.02 0.00 -0.43 0.15 0.02 0.00 0.00 177.57 177.33 1x3a h PHE 76 N -0.09 -1.33 -0.06 1.57 3.04 -1.31 0.88 116.94 119.64 1x3a h PHE 76 Ca 0.15 0.07 0.02 0.00 3.98 0.00 0.00 57.97 62.19 1x3a h PHE 76 Cb 0.32 0.64 -0.00 0.00 2.56 0.00 0.00 35.95 39.46 1x3a h PHE 76 CO -0.33 -0.34 0.19 -1.49 -2.02 0.00 0.00 178.31 174.32 1x3a h TRP 77 N -0.20 0.00 0.35 0.41 -0.00 -1.52 -1.27 115.95 113.72 1x3a h TRP 77 Ca 0.08 0.00 -0.02 0.00 -0.00 0.00 0.00 58.89 58.95 1x3a h TRP 77 Cb 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 29.57 1x3a h TRP 77 CO -0.80 0.00 -0.17 -0.09 -0.00 0.00 0.00 178.44 177.38 1x3a h ARG 78 N 0.00 -0.45 0.29 0.49 1.12 0.14 -3.05 114.38 112.92 1x3a h ARG 78 Ca 0.03 0.03 -0.01 0.00 -1.11 0.00 0.00 59.98 58.92 1x3a h ARG 78 Cb 0.40 0.10 -0.00 0.00 -0.01 0.00 0.00 29.97 30.46 1x3a h ARG 78 CO -0.00 -0.30 -0.17 -2.95 -3.11 0.00 0.00 179.97 173.44 1x3a h ASN 79 N -0.97 -0.42 -0.92 -3.80 7.08 -0.76 -1.68 115.58 114.11 1x3a h ASN 79 Ca -0.05 0.02 0.16 0.00 -3.08 0.00 0.00 56.30 53.36 1x3a h ASN 79 Cb 0.36 0.12 -0.16 0.00 -2.08 0.00 0.00 38.32 36.56 1x3a h ASN 79 CO 0.08 -0.28 -0.31 0.22 -2.08 0.00 0.00 177.43 175.06 1x3a h TYR 80 N -0.44 -0.79 0.05 4.14 3.20 -1.39 0.78 116.97 122.51 1x3a h TYR 80 Ca -0.03 0.09 -0.00 0.00 3.14 0.00 0.00 58.73 61.93 1x3a h TYR 80 Cb 0.36 0.48 0.00 0.00 1.54 0.00 0.00 36.73 39.11 1x3a h TYR 80 CO -0.08 -0.40 -0.02 0.74 -1.64 0.00 0.00 178.16 176.76 1x3a h PHE 81 N -0.02 -0.06 -0.84 -3.82 0.04 -1.40 -2.41 116.94 108.44 1x3a h PHE 81 Ca 0.38 -0.00 0.27 0.00 2.80 0.00 0.00 57.97 61.42 1x3a h PHE 81 Cb 0.63 0.02 -0.15 0.00 2.20 0.00 0.00 35.95 38.65 1x3a h PHE 81 CO -0.77 0.12 0.17 0.98 -0.60 0.00 0.00 178.31 178.20 1x3a n TYR 82 N -5.04 0.69 0.04 -0.55 9.36 0.23 -0.64 117.16 121.25 1x3a n TYR 82 Ca -0.08 1.00 -0.06 0.00 3.32 0.00 0.00 57.90 62.08 1x3a n TYR 82 Cb 0.12 -1.22 -0.04 0.00 -0.63 0.00 0.00 39.34 37.57 1x3a n TYR 82 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1x3a h ARG 83 N 0.00 -0.20 -0.92 2.98 -0.00 -1.30 -3.29 114.38 111.65 1x3a h ARG 83 Ca 0.58 0.01 0.12 0.00 -0.50 0.00 0.00 59.98 60.19 1x3a h ARG 83 Cb 1.33 0.05 -0.14 0.00 0.00 0.00 0.00 29.97 31.21 1x3a h ARG 83 CO -0.74 0.05 -0.46 0.28 0.00 0.00 0.00 179.97 179.10 1x3a h VAL 84 N -1.01 0.02 -0.88 2.04 2.07 -0.38 0.46 116.25 118.56 1x3a h VAL 84 Ca -0.02 0.00 0.24 0.00 0.82 0.00 0.00 66.70 67.73 1x3a h VAL 84 Cb 0.34 0.02 -0.14 0.00 -1.52 0.00 0.00 31.29 29.99 1x3a h VAL 84 CO 0.04 0.00 0.20 -1.28 0.02 0.00 0.00 177.57 176.55 1x3a h SER 85 N -0.04 -0.06 -0.62 0.57 0.87 -1.02 0.55 113.55 113.80 1x3a h SER 85 Ca 0.26 0.20 -0.08 0.00 -1.23 0.00 0.00 61.79 60.94 1x3a h SER 85 Cb 0.53 0.29 -0.03 0.00 -0.44 0.00 0.00 62.40 62.76 1x3a h SER 85 CO -0.92 -0.18 0.09 -0.07 -0.53 0.00 0.00 176.83 175.22 1x3a h LEU 86 N 0.18 1.01 0.52 2.23 3.38 -0.21 0.11 115.31 122.53 1x3a h LEU 86 Ca 0.55 -0.24 -0.03 0.00 0.09 0.00 0.00 57.88 58.25 1x3a h LEU 86 Cb 1.11 -0.27 0.01 0.00 0.09 0.00 0.00 40.66 41.59 1x3a h LEU 86 CO -0.68 1.02 -0.25 0.40 0.09 0.00 0.00 178.44 179.02 1x3a h ILE 87 N 0.99 0.30 -0.79 1.22 2.04 0.11 0.67 117.51 122.05 1x3a h ILE 87 Ca 0.19 -0.44 0.03 0.00 1.00 0.00 0.00 64.86 65.64 1x3a h ILE 87 Cb 0.45 0.43 -0.05 0.00 -0.74 0.00 0.00 36.82 36.91 1x3a h ILE 87 CO 0.01 0.05 0.51 0.11 0.00 0.00 0.00 178.15 178.83 1x3a h LYS 88 N -1.03 0.97 -0.65 2.37 1.57 -0.68 -2.37 116.57 116.75 1x3a h LYS 88 Ca -0.07 -0.06 -0.07 0.00 -1.87 0.00 0.00 60.65 58.58 1x3a h LYS 88 Cb 0.61 -0.22 -0.03 0.00 0.08 0.00 0.00 32.23 32.68 1x3a h LYS 88 CO 0.12 0.64 0.12 0.37 -0.57 0.00 0.00 179.45 180.13 1x3a h GLN 89 N 1.00 1.07 -0.97 3.15 4.15 -0.80 -3.08 115.11 119.63 1x3a h GLN 89 Ca 0.31 -0.28 0.21 0.00 0.77 0.00 0.00 58.65 59.66 1x3a h GLN 89 Cb -0.02 -0.13 -0.18 0.00 0.21 0.00 0.00 27.48 27.36 1x3a h GLN 89 CO -0.10 0.98 -0.18 0.45 -1.93 0.00 0.00 178.83 178.05 1x3a n SER 90 N -4.26 -0.29 -0.25 -0.69 2.88 0.23 -0.53 113.62 110.71 1x3a n SER 90 Ca 0.04 1.66 -0.12 0.00 -1.33 0.00 0.00 58.87 59.11 1x3a n SER 90 Cb 0.28 -0.53 -0.10 0.00 -0.75 0.00 0.00 64.21 63.12 1x3a n SER 90 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1x3a h ALA 91 N 1.93 -0.67 -2.08 -1.46 0.00 -1.60 -3.41 119.26 111.97 1x3a h ALA 91 Ca 0.49 0.05 -0.45 0.00 0.00 0.00 0.00 54.91 55.00 1x3a h ALA 91 Cb 0.82 1.21 0.05 0.00 0.00 0.00 0.00 17.79 19.88 1x3a h ALA 91 CO -0.98 -1.01 0.05 1.14 0.00 0.00 0.00 179.25 178.46 1x3a s GLN 92 N -5.60 2.66 -0.08 0.00 -2.07 0.31 -4.92 119.66 109.95 1x3a s GLN 92 Ca -0.13 -0.44 0.04 0.00 -1.82 0.00 0.00 55.36 53.00 1x3a s GLN 92 Cb 0.10 -2.39 0.00 0.00 -1.09 0.00 0.00 33.01 29.63 1x3a s GLN 92 CO 0.62 -0.73 -0.21 -0.51 -1.32 0.00 0.00 175.29 173.14 1x3a s LEU 93 N -4.87 1.96 0.12 2.60 1.43 -1.26 -4.89 118.68 113.77 1x3a s LEU 93 Ca 0.55 -0.47 -0.23 0.00 -1.03 0.00 0.00 54.13 52.96 1x3a s LEU 93 Cb -0.10 -1.22 -0.07 0.00 0.03 0.00 0.00 46.19 44.83 1x3a s LEU 93 CO 0.41 0.14 0.68 -0.89 0.23 0.00 0.00 176.35 176.92 1x3a s THR 94 N 0.32 4.55 -0.44 5.49 2.01 -1.26 -5.04 115.64 121.27 1x3a s THR 94 Ca -0.14 1.49 -0.11 0.00 0.31 0.00 0.00 61.69 63.23 1x3a s THR 94 Cb -0.16 -4.03 0.08 0.00 0.01 0.00 0.00 72.50 68.40 1x3a s THR 94 CO 0.06 0.53 0.31 -0.94 -0.69 0.00 0.00 174.62 173.89 1x3a s SER 95 N -1.06 5.78 0.00 3.53 1.04 -1.26 -5.07 113.70 116.67 1x3a s SER 95 Ca 0.33 -1.52 0.08 0.00 0.48 0.00 0.00 55.95 55.32 1x3a s SER 95 Cb -0.21 -2.04 -0.02 0.00 0.10 0.00 0.00 66.02 63.84 1x3a s SER 95 CO 0.23 -0.59 -0.24 -0.83 0.98 0.00 0.00 173.24 172.78 1x3a s GLY 96 N 2.35 1.23 0.10 7.32 0.00 -1.26 -5.04 107.32 112.02 1x3a s GLY 96 Ca 0.04 -1.10 -0.15 0.00 0.00 0.00 0.00 44.72 43.51 1x3a s GLY 96 CO 0.03 -0.95 1.43 -0.56 0.00 0.00 0.00 173.10 173.05 1x3a h PRO 97 N 5.27 0.72 -1.86 2.90 0.13 -2.05 -3.46 132.00 133.65 1x3a h PRO 97 Ca -0.43 -0.38 -0.01 0.00 -0.87 0.00 0.00 66.00 64.32 1x3a h PRO 97 Cb 1.13 0.01 -0.23 0.00 0.13 0.00 0.00 31.00 32.05 1x3a h PRO 97 CO 0.46 0.99 0.25 -1.54 -0.23 0.00 0.00 178.00 177.93 1x3a s SER 98 N -6.56 -0.64 0.25 1.44 1.04 -1.26 -5.14 113.70 102.83 1x3a s SER 98 Ca -0.12 1.20 -0.31 0.00 0.48 0.00 0.00 55.95 57.19 1x3a s SER 98 Cb 0.09 1.20 -0.13 0.00 0.10 0.00 0.00 66.02 67.27 1x3a s SER 98 CO 0.83 -0.24 1.36 -1.54 0.98 0.00 0.00 173.24 174.63 1x3a n SER 99 N 2.39 2.57 0.00 7.02 3.41 -1.26 -5.26 113.62 122.49 1x3a n SER 99 Ca -0.14 1.15 0.00 0.00 -0.26 0.00 0.00 58.87 59.62 1x3a n SER 99 Cb 0.55 -1.41 0.00 0.00 -0.26 0.00 0.00 64.21 63.10 1x3a n SER 99 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49