#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 7.07 0.14 1.61 0.15 -1.26 -4.95 113.70 116.47 1x3a s SER 2 Ca 0.00 1.32 -0.17 0.00 0.70 0.00 0.00 55.95 57.80 1x3a s SER 2 Cb 0.00 -2.50 0.02 0.00 -1.71 0.00 0.00 66.02 61.83 1x3a s SER 2 CO 0.00 -0.47 1.75 0.77 1.20 0.00 0.00 173.24 176.48 1x3a h SER 3 N 7.29 0.10 0.00 5.45 4.64 -2.13 -3.46 113.55 125.45 1x3a h SER 3 Ca -0.27 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.08 1x3a h SER 3 Cb 1.12 0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 1x3a h SER 3 CO 0.87 0.09 0.00 0.61 -0.87 0.00 0.00 176.83 177.54 1x3a n GLY 4 N -1.20 0.14 3.32 -0.77 0.00 -1.26 -5.10 105.19 100.32 1x3a n GLY 4 Ca -0.00 0.27 -0.46 0.00 0.00 0.00 0.00 46.02 45.82 1x3a n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x3a s SER 5 N 0.00 6.79 0.22 1.61 1.04 -1.26 -4.93 113.70 117.17 1x3a s SER 5 Ca 0.00 -2.86 -0.06 0.00 0.48 0.00 0.00 55.95 53.51 1x3a s SER 5 Cb 0.00 -2.19 0.36 0.00 0.10 0.00 0.00 66.02 64.28 1x3a s SER 5 CO 0.00 -0.51 1.22 -1.54 0.98 0.00 0.00 173.24 173.39 1x3a n SER 6 N 3.72 -0.29 0.00 7.02 3.41 -1.26 -4.87 113.62 121.36 1x3a n SER 6 Ca 0.15 1.35 0.00 0.00 -0.26 0.00 0.00 58.87 60.11 1x3a n SER 6 Cb 0.45 -0.41 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 1x3a n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x3a n GLY 7 N -1.49 3.52 3.79 5.00 0.00 -1.26 -5.09 105.19 109.65 1x3a n GLY 7 Ca 0.12 -1.58 -0.34 0.00 0.00 0.00 0.00 46.02 44.22 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 -1.26 3.48 0.81 2.61 -1.32 -1.26 -5.04 115.64 113.66 1x3a s THR 8 Ca 0.00 0.84 -0.13 0.00 -1.21 0.00 0.00 61.69 61.19 1x3a s THR 8 Cb 0.00 -3.33 0.21 0.00 -1.51 0.00 0.00 72.50 67.87 1x3a s THR 8 CO 0.00 -0.28 0.55 -3.20 -2.21 0.00 0.00 174.62 169.49 1x3a n ASN 9 N -1.51 -2.69 0.08 8.08 5.15 -1.26 -4.79 115.26 118.33 1x3a n ASN 9 Ca 0.10 -0.65 0.05 0.00 -0.60 0.00 0.00 54.58 53.48 1x3a n ASN 9 Cb 0.52 -0.58 0.27 0.00 -0.53 0.00 0.00 39.78 39.45 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1x3a n ASP 10 N -4.45 0.25 -0.26 1.20 8.00 -1.26 -3.04 116.55 116.99 1x3a n ASP 10 Ca 0.08 0.59 0.25 0.00 0.71 0.00 0.00 54.79 56.42 1x3a n ASP 10 Cb 0.35 -0.61 0.46 0.00 -0.02 0.00 0.00 41.12 41.30 1x3a n ASP 10 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1x3a n GLU 11 N -1.83 -0.05 -0.04 -1.24 2.13 -1.26 0.16 120.64 118.51 1x3a n GLU 11 Ca -0.01 1.11 -0.08 0.00 0.66 0.00 0.00 57.16 58.84 1x3a n GLU 11 Cb 0.07 -1.98 -0.02 0.00 0.27 0.00 0.00 31.44 29.77 1x3a n GLU 11 CO 0.00 0.00 0.00 1.05 -0.41 0.00 0.00 177.13 177.77 1x3a h GLU 12 N 0.00 0.04 0.00 5.31 4.11 -1.88 -2.31 114.58 119.86 1x3a h GLU 12 Ca 0.67 -0.00 -0.08 0.00 0.07 0.00 0.00 59.36 60.02 1x3a h GLU 12 Cb 1.77 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.99 1x3a h GLU 12 CO -0.62 0.03 -0.42 0.00 0.07 0.00 0.00 179.01 178.07 1x3a h THR 13 N 0.05 0.67 -0.15 -1.06 1.03 0.13 -3.24 112.91 110.34 1x3a h THR 13 Ca 0.10 -1.96 0.04 0.00 -0.01 0.00 0.00 66.41 64.59 1x3a h THR 13 Cb 0.13 2.33 -0.01 0.00 -1.07 0.00 0.00 68.15 69.53 1x3a h THR 13 CO -0.18 0.38 0.21 0.40 -0.01 0.00 0.00 175.52 176.33 1x3a h ILE 14 N 0.00 0.35 0.00 0.00 2.04 0.30 0.19 117.51 120.38 1x3a h ILE 14 Ca -0.01 0.00 -0.29 0.00 1.00 0.00 0.00 64.86 65.57 1x3a h ILE 14 Cb 1.31 0.82 -0.05 0.00 -0.74 0.00 0.00 36.82 38.16 1x3a h ILE 14 CO 0.05 0.00 -1.70 1.67 0.00 0.00 0.00 178.15 178.17 1x3a n GLN 15 N -3.59 0.63 -0.15 2.37 0.00 -1.15 -3.77 117.38 111.71 1x3a n GLN 15 Ca 0.01 0.29 -0.10 0.00 -0.00 0.00 0.00 57.00 57.20 1x3a n GLN 15 Cb 0.32 -1.79 -0.00 0.00 0.00 0.00 0.00 30.24 28.76 1x3a n GLN 15 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.06 179.02 1x3a h GLN 16 N 0.00 0.74 -0.78 3.69 1.08 -1.08 -2.42 115.11 116.34 1x3a h GLN 16 Ca -0.28 -0.20 -0.05 0.00 -1.45 0.00 0.00 58.65 56.67 1x3a h GLN 16 Cb 1.99 -0.08 -0.03 0.00 -0.05 0.00 0.00 27.48 29.30 1x3a h GLN 16 CO 0.08 0.77 0.30 1.96 -0.95 0.00 0.00 178.83 180.99 1x3a h GLN 17 N 0.60 1.17 -0.62 1.46 4.20 -1.56 -2.56 115.11 117.81 1x3a h GLN 17 Ca 0.13 -0.22 -0.03 0.00 0.06 0.00 0.00 58.65 58.60 1x3a h GLN 17 Cb 0.39 -0.19 -0.03 0.00 0.30 0.00 0.00 27.48 27.96 1x3a h GLN 17 CO 0.01 0.95 0.27 0.82 -0.67 0.00 0.00 178.83 180.21 1x3a h ILE 18 N 1.13 1.21 -0.08 2.54 2.04 -1.61 -2.08 117.51 120.66 1x3a h ILE 18 Ca 0.26 -0.63 -0.08 0.00 1.00 0.00 0.00 64.86 65.41 1x3a h ILE 18 Cb 0.23 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 36.75 1x3a h ILE 18 CO -0.02 0.26 -0.30 -0.07 0.00 0.00 0.00 178.15 178.02 1x3a h LEU 19 N 0.88 0.15 -0.86 1.44 3.38 -1.04 -2.72 115.31 116.52 1x3a h LEU 19 Ca 0.21 -0.05 -0.10 0.00 0.09 0.00 0.00 57.88 58.04 1x3a h LEU 19 Cb 0.13 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1x3a h LEU 19 CO -0.02 0.45 -0.20 0.00 0.09 0.00 0.00 178.44 178.76 1x3a h ALA 20 N 1.56 1.04 -0.44 1.53 0.00 -1.05 -3.07 119.26 118.83 1x3a h ALA 20 Ca 0.02 -0.34 0.08 0.00 0.00 0.00 0.00 54.91 54.67 1x3a h ALA 20 Cb 0.60 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 18.18 1x3a h ALA 20 CO 0.04 0.58 0.06 -0.07 0.00 0.00 0.00 179.25 179.86 1x3a h LEU 21 N 0.55 -0.06 -0.39 0.00 3.38 -1.28 -2.02 115.31 115.50 1x3a h LEU 21 Ca 0.09 0.09 0.05 0.00 0.09 0.00 0.00 57.88 58.19 1x3a h LEU 21 Cb 0.65 0.13 -0.05 0.00 0.09 0.00 0.00 40.66 41.49 1x3a h LEU 21 CO 0.05 0.00 0.12 0.28 0.09 0.00 0.00 178.44 178.98 1x3a h SER 22 N 0.18 0.11 0.00 -0.43 0.02 -1.60 0.44 113.55 112.27 1x3a h SER 22 Ca 0.22 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 1x3a h SER 22 Cb 0.30 0.04 0.00 0.00 0.14 0.00 0.00 62.40 62.88 1x3a h SER 22 CO -0.32 0.10 0.25 0.00 -1.14 0.00 0.00 176.83 175.72 1x3a h ALA 23 N 1.26 1.20 -2.89 3.77 0.00 -1.37 -3.40 119.26 117.84 1x3a h ALA 23 Ca 0.18 0.00 -0.67 0.00 0.00 0.00 0.00 54.91 54.42 1x3a h ALA 23 Cb 0.18 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 17.87 1x3a h ALA 23 CO -0.20 -0.20 -0.53 0.34 0.00 0.00 0.00 179.25 178.67 1x3a s ASP 24 N -3.90 6.01 -0.15 0.00 2.15 0.14 -5.01 116.67 115.92 1x3a s ASP 24 Ca -0.02 0.35 -0.03 0.00 0.43 0.00 0.00 52.55 53.27 1x3a s ASP 24 Cb 0.06 -1.89 -0.24 0.00 -0.30 0.00 0.00 42.92 40.55 1x3a s ASP 24 CO 0.19 0.39 0.23 2.29 -0.17 0.00 0.00 175.17 178.09 1x3a n LYS 25 N 2.13 0.73 -0.01 4.34 2.85 -1.26 -4.42 118.16 122.51 1x3a n LYS 25 Ca -0.19 0.23 -0.12 0.00 -1.05 0.00 0.00 58.31 57.18 1x3a n LYS 25 Cb 0.54 -1.66 -0.06 0.00 -0.65 0.00 0.00 35.03 33.20 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 0.05 -0.46 -1.13 -1.58 3.08 -1.95 -0.13 114.38 112.26 1x3a h ARG 26 Ca -0.46 0.03 0.40 0.00 0.07 0.00 0.00 59.98 60.02 1x3a h ARG 26 Cb 2.00 0.10 -0.12 0.00 0.08 0.00 0.00 29.97 32.04 1x3a h ARG 26 CO 0.04 -0.31 0.72 0.27 -1.07 0.00 0.00 179.97 179.63 1x3a n ASN 27 N -5.43 0.18 -0.12 7.04 6.94 -1.26 0.24 115.26 122.84 1x3a n ASN 27 Ca -0.04 1.17 -0.10 0.00 -0.02 0.00 0.00 54.58 55.59 1x3a n ASN 27 Cb 0.36 -0.57 -0.02 0.00 -2.36 0.00 0.00 39.78 37.18 1x3a n ASN 27 CO 0.00 0.00 0.00 -0.26 -1.03 0.00 0.00 177.26 175.97 1x3a h PHE 28 N 0.00 0.62 0.02 -2.53 0.04 -1.25 -3.25 116.94 110.58 1x3a h PHE 28 Ca 0.73 -0.09 -0.11 0.00 2.80 0.00 0.00 57.97 61.30 1x3a h PHE 28 Cb 2.34 -0.17 0.01 0.00 2.20 0.00 0.00 35.95 40.33 1x3a h PHE 28 CO -0.01 0.65 -0.44 -0.07 -0.60 0.00 0.00 178.31 177.85 1x3a h LEU 29 N 0.40 0.35 -9.08 1.54 3.38 0.30 -3.44 115.31 108.78 1x3a h LEU 29 Ca 0.10 -0.81 -0.59 0.00 0.09 0.00 0.00 57.88 56.68 1x3a h LEU 29 Cb 0.38 -0.11 0.19 0.00 0.09 0.00 0.00 40.66 41.21 1x3a h LEU 29 CO 0.01 1.12 -1.14 -1.14 0.09 0.00 0.00 178.44 177.38 1x3a n ARG 30 N -4.36 0.06 -3.82 1.13 3.00 0.89 -5.00 116.66 108.57 1x3a n ARG 30 Ca -0.10 0.02 -0.12 0.00 -0.00 0.00 0.00 57.85 57.65 1x3a n ARG 30 Cb 0.61 -1.10 -0.11 0.00 0.00 0.00 0.00 32.46 31.85 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.63 177.79 1x3a s ASP 31 N -1.04 -0.15 0.44 6.15 1.47 -1.26 -4.80 116.67 117.49 1x3a s ASP 31 Ca 0.56 0.24 -0.24 0.00 1.18 0.00 0.00 52.55 54.30 1x3a s ASP 31 Cb -0.44 0.35 -0.08 0.00 -0.34 0.00 0.00 42.92 42.41 1x3a s ASP 31 CO 0.67 -0.15 1.17 -2.16 0.68 0.00 0.00 175.17 175.38 1x3a s PRO 32 N -0.30 3.83 1.03 2.11 0.04 -1.26 -5.03 135.00 135.42 1x3a s PRO 32 Ca -0.04 1.80 -0.13 0.00 0.04 0.00 0.00 61.00 62.67 1x3a s PRO 32 Cb -0.03 -2.48 0.20 0.00 0.04 0.00 0.00 34.50 32.23 1x3a s PRO 32 CO 0.01 -0.50 1.09 -1.25 0.04 0.00 0.00 177.00 176.39 1x3a s PRO 33 N -2.59 0.20 0.17 0.56 0.04 -1.26 -4.97 135.00 127.15 1x3a s PRO 33 Ca 0.62 0.45 -0.04 0.00 0.04 0.00 0.00 61.00 62.07 1x3a s PRO 33 Cb -0.29 -1.72 0.04 0.00 0.04 0.00 0.00 34.50 32.57 1x3a s PRO 33 CO 0.36 -2.87 1.44 0.00 0.04 0.00 0.00 177.00 175.97 1x3a h ALA 34 N -1.99 0.59 -0.86 8.56 0.00 -2.06 -3.22 119.26 120.28 1x3a h ALA 34 Ca -0.55 -0.57 0.17 0.00 0.00 0.00 0.00 54.91 53.97 1x3a h ALA 34 Cb 1.33 -0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.96 1x3a h ALA 34 CO 0.56 0.72 0.41 0.78 0.00 0.00 0.00 179.25 181.73 1x3a h GLY 35 N 1.09 1.42 -2.82 0.00 0.00 -2.03 -3.41 103.07 97.32 1x3a h GLY 35 Ca -0.02 -0.21 -0.48 0.00 0.00 0.00 0.00 47.33 46.62 1x3a h GLY 35 CO 0.12 -0.13 0.40 0.54 0.00 0.00 0.00 176.54 177.48 1x3a s VAL 36 N -5.94 3.82 -0.53 4.60 0.11 -1.22 -4.92 120.40 116.32 1x3a s VAL 36 Ca -0.12 1.41 -0.07 0.00 -2.93 0.00 0.00 61.98 60.28 1x3a s VAL 36 Cb 0.23 -3.74 0.14 0.00 -1.53 0.00 0.00 36.38 31.47 1x3a s VAL 36 CO 0.78 0.03 0.38 -1.58 -3.33 0.00 0.00 175.10 171.38 1x3a s GLN 37 N -2.41 2.50 -0.57 1.54 -0.44 -1.26 -4.89 119.66 114.13 1x3a s GLN 37 Ca 0.56 -2.02 -0.01 0.00 -2.50 0.00 0.00 55.36 51.40 1x3a s GLN 37 Cb -0.21 -3.86 0.15 0.00 -1.64 0.00 0.00 33.01 27.45 1x3a s GLN 37 CO 0.27 -1.17 0.36 0.12 0.50 0.00 0.00 175.29 175.37 1x3a s PHE 38 N 0.88 3.37 -0.94 1.67 5.36 -1.26 -5.00 117.98 122.05 1x3a s PHE 38 Ca 0.10 -2.84 -0.20 0.00 -0.96 0.00 0.00 56.93 53.03 1x3a s PHE 38 Cb -0.23 -3.09 -0.11 0.00 -0.34 0.00 0.00 43.02 39.26 1x3a s PHE 38 CO -0.03 -0.82 2.01 0.27 -1.46 0.00 0.00 175.22 175.19 1x3a n ASN 39 N 3.47 2.90 -4.57 6.13 0.23 -1.26 -4.89 115.26 117.28 1x3a n ASN 39 Ca 0.06 -2.71 -0.41 0.00 -0.53 0.00 0.00 54.58 50.99 1x3a n ASN 39 Cb 0.37 -1.25 -0.03 0.00 -2.08 0.00 0.00 39.78 36.79 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -0.93 0.00 0.00 177.26 176.45 1x3a s PHE 40 N 4.52 2.31 -1.32 -2.53 5.36 -1.26 -4.93 117.98 120.14 1x3a s PHE 40 Ca 0.55 0.32 -0.14 0.00 -0.96 0.00 0.00 56.93 56.70 1x3a s PHE 40 Cb 0.14 -4.47 0.11 0.00 -0.34 0.00 0.00 43.02 38.46 1x3a s PHE 40 CO 0.06 -1.94 1.86 -0.25 -1.46 0.00 0.00 175.22 173.49 1x3a n ASP 41 N 9.47 4.72 -0.60 6.13 9.92 -1.26 -4.80 116.55 140.14 1x3a n ASP 41 Ca 0.09 -2.96 0.46 0.00 -0.53 0.00 0.00 54.79 51.85 1x3a n ASP 41 Cb 0.49 -1.62 0.71 0.00 -0.64 0.00 0.00 41.12 40.07 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 5.99 0.12 -0.08 1.24 7.35 -1.26 0.23 117.46 131.04 1x3a n PHE 42 Ca 0.45 0.13 -0.12 0.00 -0.76 0.00 0.00 57.45 57.14 1x3a n PHE 42 Cb 0.41 -0.57 -0.05 0.00 0.35 0.00 0.00 39.48 39.62 1x3a n PHE 42 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1x3a h ASP 43 N 0.00 0.54 1.29 -2.13 3.58 -1.98 1.87 116.42 119.59 1x3a h ASP 43 Ca 0.83 -0.42 0.00 0.00 0.42 0.00 0.00 57.03 57.86 1x3a h ASP 43 Cb 3.23 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 44.13 1x3a h ASP 43 CO -0.09 0.85 -0.27 1.56 -2.88 0.00 0.00 179.24 178.41 1x3a h GLN 44 N 0.24 0.00 -0.01 0.28 1.08 0.24 -3.25 115.11 113.69 1x3a h GLN 44 Ca 0.05 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.25 1x3a h GLN 44 Cb 0.65 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.08 1x3a h GLN 44 CO 0.04 0.00 -0.09 -1.33 -0.95 0.00 0.00 178.83 176.50 1x3a n MET 45 N -2.31 1.15 0.36 1.46 2.81 0.98 -4.42 117.12 117.15 1x3a n MET 45 Ca 0.04 -0.98 -0.16 0.00 -1.81 0.00 0.00 57.70 54.79 1x3a n MET 45 Cb 0.45 -1.18 -0.08 0.00 -0.71 0.00 0.00 33.22 31.70 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 1.87 -0.86 -0.25 2.03 3.20 0.29 -2.82 116.97 120.44 1x3a h TYR 46 Ca 0.00 -0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.75 1x3a h TYR 46 Cb 0.44 0.28 -0.00 0.00 1.54 0.00 0.00 36.73 38.99 1x3a h TYR 46 CO 0.00 -0.50 -0.24 -1.00 -1.64 0.00 0.00 178.16 174.77 1x3a h PRO 47 N -1.12 0.61 -0.41 1.82 0.13 -1.80 -3.02 132.00 128.20 1x3a h PRO 47 Ca -0.09 -0.32 0.12 0.00 -0.87 0.00 0.00 66.00 64.84 1x3a h PRO 47 Cb 0.74 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 31.86 1x3a h PRO 47 CO 0.16 0.92 0.44 0.28 -0.23 0.00 0.00 178.00 179.56 1x3a h VAL 48 N 0.32 0.38 -0.03 1.56 2.07 -1.77 0.10 116.25 118.87 1x3a h VAL 48 Ca 0.04 0.00 -0.25 0.00 0.82 0.00 0.00 66.70 67.31 1x3a h VAL 48 Cb 0.80 0.65 0.02 0.00 -1.52 0.00 0.00 31.29 31.24 1x3a h VAL 48 CO 0.06 0.00 -0.98 0.00 0.02 0.00 0.00 177.57 176.67 1x3a h ALA 49 N 1.51 0.19 -1.03 1.67 0.00 -1.36 -3.25 119.26 116.98 1x3a h ALA 49 Ca 0.19 -0.68 0.31 0.00 0.00 0.00 0.00 54.91 54.73 1x3a h ALA 49 Cb 1.07 0.04 -0.13 0.00 0.00 0.00 0.00 17.79 18.76 1x3a h ALA 49 CO -0.00 0.70 0.61 -0.07 0.00 0.00 0.00 179.25 180.49 1x3a h LEU 50 N 0.42 0.52 -0.75 0.00 -0.00 -0.82 0.47 115.31 115.15 1x3a h LEU 50 Ca -0.11 0.16 -0.02 0.00 -0.00 0.00 0.00 57.88 57.91 1x3a h LEU 50 Cb 1.62 0.10 -0.03 0.00 -0.00 0.00 0.00 40.66 42.34 1x3a h LEU 50 CO 0.19 -0.06 0.39 0.58 -0.00 0.00 0.00 178.44 179.54 1x3a h VAL 51 N 0.37 1.23 -0.02 1.22 2.07 -1.60 -1.72 116.25 117.81 1x3a h VAL 51 Ca 0.70 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 67.61 1x3a h VAL 51 Cb 1.62 0.27 -0.00 0.00 -1.52 0.00 0.00 31.29 31.66 1x3a h VAL 51 CO -0.52 0.27 0.03 0.24 0.02 0.00 0.00 177.57 177.60 1x3a h MET 52 N 1.04 0.00 -0.06 1.57 2.86 -0.18 -2.09 114.93 118.08 1x3a h MET 52 Ca 0.26 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.85 1x3a h MET 52 Cb 0.07 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.73 1x3a h MET 52 CO -0.04 0.00 -0.16 -0.07 1.06 0.00 0.00 176.91 177.70 1x3a h LEU 53 N 0.00 0.24 0.73 1.22 3.38 -1.08 -1.20 115.31 118.60 1x3a h LEU 53 Ca 0.01 -0.60 -0.04 0.00 0.09 0.00 0.00 57.88 57.34 1x3a h LEU 53 Cb 0.06 -0.07 0.01 0.00 0.09 0.00 0.00 40.66 40.75 1x3a h LEU 53 CO -0.00 0.80 -0.35 1.56 0.09 0.00 0.00 178.44 180.54 1x3a h GLN 54 N -0.31 -0.95 0.17 1.13 1.08 -1.32 -3.22 115.11 111.68 1x3a h GLN 54 Ca -0.00 0.06 0.01 0.00 -1.45 0.00 0.00 58.65 57.27 1x3a h GLN 54 Cb 0.77 0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 28.40 1x3a h GLN 54 CO 0.03 -0.62 -0.20 0.93 -0.95 0.00 0.00 178.83 178.02 1x3a h GLU 55 N -1.04 -0.40 -5.04 1.46 4.39 -1.57 -3.40 114.58 108.98 1x3a h GLU 55 Ca -0.10 0.03 -0.64 0.00 0.34 0.00 0.00 59.36 58.99 1x3a h GLU 55 Cb 0.77 0.09 -0.20 0.00 -0.10 0.00 0.00 28.75 29.31 1x3a h GLU 55 CO 0.17 -0.27 -0.59 -0.51 -1.16 0.00 0.00 179.01 176.64 1x3a s ASP 56 N -4.85 5.38 -0.12 1.42 1.01 -0.45 -4.98 116.67 114.08 1x3a s ASP 56 Ca -0.15 -0.10 -0.11 0.00 0.71 0.00 0.00 52.55 52.90 1x3a s ASP 56 Cb 0.07 -1.96 -0.26 0.00 1.01 0.00 0.00 42.92 41.78 1x3a s ASP 56 CO 0.65 0.02 0.42 1.05 0.21 0.00 0.00 175.17 177.53 1x3a h GLU 57 N 7.82 0.25 0.00 8.23 4.11 -1.78 -3.33 114.58 129.88 1x3a h GLU 57 Ca -0.37 -0.42 0.00 0.00 0.07 0.00 0.00 59.36 58.64 1x3a h GLU 57 Cb 1.18 0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.58 1x3a h GLU 57 CO 0.60 1.20 0.50 -0.07 0.07 0.00 0.00 179.01 181.31 1x3a h LEU 58 N -0.13 0.00 0.08 3.06 3.38 -1.93 0.24 115.31 120.00 1x3a h LEU 58 Ca -0.38 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.31 1x3a h LEU 58 Cb 1.90 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.63 1x3a h LEU 58 CO 0.06 0.00 -1.50 0.25 0.09 0.00 0.00 178.44 177.34 1x3a h LEU 59 N 0.00 0.26 0.35 1.67 5.85 -1.88 -3.31 115.31 118.25 1x3a h LEU 59 Ca 0.00 -0.77 -0.02 0.00 0.84 0.00 0.00 57.88 57.93 1x3a h LEU 59 Cb 0.99 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.94 1x3a h LEU 59 CO 0.00 1.63 -0.17 -1.28 -0.34 0.00 0.00 178.44 178.28 1x3a h SER 60 N -0.44 -0.40 -0.99 1.25 0.87 -0.71 0.33 113.55 113.46 1x3a h SER 60 Ca -0.35 0.01 0.31 0.00 -1.23 0.00 0.00 61.79 60.53 1x3a h SER 60 Cb 1.67 0.10 -0.18 0.00 -0.44 0.00 0.00 62.40 63.56 1x3a h SER 60 CO -0.02 -0.19 0.16 0.07 -0.53 0.00 0.00 176.83 176.32 1x3a h LYS 61 N -0.68 0.02 0.24 2.24 2.10 -1.38 0.19 116.57 119.30 1x3a h LYS 61 Ca -0.05 -0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.59 1x3a h LYS 61 Cb 0.36 -0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.69 1x3a h LYS 61 CO 0.08 0.01 -0.12 0.52 -2.00 0.00 0.00 179.45 177.95 1x3a h MET 62 N 0.02 -0.31 -0.87 0.07 2.86 -1.65 -2.94 114.93 112.10 1x3a h MET 62 Ca 0.66 0.02 0.18 0.00 -2.06 0.00 0.00 59.70 58.50 1x3a h MET 62 Cb 1.47 0.07 -0.16 0.00 0.06 0.00 0.00 31.60 33.04 1x3a h MET 62 CO -0.87 -0.05 -0.18 -0.09 1.06 0.00 0.00 176.91 176.78 1x3a h ARG 63 N -1.02 0.01 0.43 1.72 2.43 0.12 0.88 114.38 118.95 1x3a h ARG 63 Ca -0.03 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.12 1x3a h ARG 63 Cb 0.41 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 1x3a h ARG 63 CO 0.05 0.01 -0.32 0.35 -1.51 0.00 0.00 179.97 178.55 1x3a h PHE 64 N 0.01 -0.84 0.00 2.20 3.57 -0.78 0.97 116.94 122.07 1x3a h PHE 64 Ca 0.43 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.93 1x3a h PHE 64 Cb 0.69 0.31 0.00 0.00 2.79 0.00 0.00 35.95 39.74 1x3a h PHE 64 CO -0.65 -0.47 0.00 0.00 -2.23 0.00 0.00 178.31 174.96 1x3a n ALA 65 N -2.56 1.77 -0.13 2.41 0.00 -0.08 -1.80 120.51 120.12 1x3a n ALA 65 Ca -0.11 -0.06 0.02 0.00 0.00 0.00 0.00 53.44 53.29 1x3a n ALA 65 Cb 0.34 -1.23 0.03 0.00 0.00 0.00 0.00 19.45 18.60 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 -1.34 2.16 -3.64 0.00 4.77 0.29 -4.66 117.00 114.57 1x3a n LEU 66 Ca 0.06 -2.12 -0.06 0.00 -0.03 0.00 0.00 56.01 53.86 1x3a n LEU 66 Cb 0.13 -0.07 -0.07 0.00 -2.33 0.00 0.00 43.42 41.07 1x3a n LEU 66 CO 0.11 0.55 0.44 -0.69 -1.33 0.00 0.00 177.39 176.47 1x3a s VAL 67 N -1.20 0.00 -1.92 4.08 1.01 0.32 -0.43 120.40 122.26 1x3a s VAL 67 Ca 0.06 0.00 0.16 0.00 0.00 0.00 0.00 61.98 62.20 1x3a s VAL 67 Cb 0.04 -1.00 0.42 0.00 0.00 0.00 0.00 36.38 35.84 1x3a s VAL 67 CO 0.02 0.00 1.35 -0.81 0.00 0.00 0.00 175.10 175.67 1x3a n PRO 68 N 4.03 0.45 -0.10 2.72 -0.04 -1.26 -4.45 135.00 136.36 1x3a n PRO 68 Ca -0.19 0.02 -0.03 0.00 -0.04 0.00 0.00 63.50 63.26 1x3a n PRO 68 Cb 0.58 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.52 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 -1.04 -0.10 -0.03 0.54 4.76 -1.25 -2.90 118.16 118.14 1x3a n LYS 69 Ca 0.11 0.50 -0.01 0.00 -2.87 0.00 0.00 58.31 56.04 1x3a n LYS 69 Cb 0.06 -0.74 -0.00 0.00 -1.84 0.00 0.00 35.03 32.51 1x3a n LYS 69 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1x3a h LEU 70 N 0.00 0.00 -8.91 -0.35 3.38 -1.02 -3.49 115.31 104.92 1x3a h LEU 70 Ca 0.04 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.64 1x3a h LEU 70 Cb 0.09 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 40.70 1x3a h LEU 70 CO -0.21 0.27 -0.63 0.68 0.09 0.00 0.00 178.44 178.64 1x3a s VAL 71 N -1.42 0.79 0.50 1.22 -7.23 -1.13 -4.99 120.40 108.15 1x3a s VAL 71 Ca -0.04 -2.01 -0.22 0.00 -1.81 0.00 0.00 61.98 57.90 1x3a s VAL 71 Cb 0.01 -2.52 -0.06 0.00 0.56 0.00 0.00 36.38 34.36 1x3a s VAL 71 CO 0.06 -0.14 1.26 -0.54 -0.31 0.00 0.00 175.10 175.44 1x3a s LYS 72 N -3.95 3.45 0.31 4.82 1.02 -1.26 -4.05 119.74 120.08 1x3a s LYS 72 Ca 0.34 2.01 0.08 0.00 0.02 0.00 0.00 55.97 58.42 1x3a s LYS 72 Cb 0.07 -2.34 0.86 0.00 -0.52 0.00 0.00 37.83 35.91 1x3a s LYS 72 CO 0.11 -0.87 1.71 1.49 -0.92 0.00 0.00 175.35 176.88 1x3a h GLU 73 N 1.76 0.48 0.91 1.68 4.81 -1.94 0.43 114.58 122.71 1x3a h GLU 73 Ca -0.50 -0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 58.66 1x3a h GLU 73 Cb 1.27 -0.11 0.01 0.00 0.63 0.00 0.00 28.75 30.55 1x3a h GLU 73 CO 0.59 0.32 -0.44 1.49 -0.73 0.00 0.00 179.01 180.24 1x3a h GLU 74 N 0.50 -1.17 0.46 1.92 4.81 -1.99 -2.49 114.58 116.62 1x3a h GLU 74 Ca 0.63 0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.93 1x3a h GLU 74 Cb 1.23 0.27 -0.03 0.00 0.63 0.00 0.00 28.75 30.85 1x3a h GLU 74 CO -0.51 -0.78 -0.52 0.28 -0.73 0.00 0.00 179.01 176.76 1x3a h VAL 75 N -1.27 0.00 -0.94 0.32 2.07 -1.67 -2.35 116.25 112.42 1x3a h VAL 75 Ca -0.12 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.54 1x3a h VAL 75 Cb 0.94 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 30.56 1x3a h VAL 75 CO 0.20 0.00 -0.38 0.33 0.02 0.00 0.00 177.57 177.74 1x3a n PHE 76 N -5.55 -0.01 -0.28 1.57 -0.00 0.05 0.11 117.46 113.35 1x3a n PHE 76 Ca -0.12 1.16 0.04 0.00 -0.00 0.00 0.00 57.45 58.53 1x3a n PHE 76 Cb 0.46 -0.83 0.18 0.00 -0.00 0.00 0.00 39.48 39.29 1x3a n PHE 76 CO 0.00 0.00 0.00 -1.49 -0.00 0.00 0.00 176.76 175.27 1x3a h TRP 77 N 0.00 0.77 0.28 -5.13 -0.00 -1.16 -1.79 115.95 108.92 1x3a h TRP 77 Ca 0.31 0.03 -0.00 0.00 -0.00 0.00 0.00 58.89 59.23 1x3a h TRP 77 Cb 0.55 -0.22 -0.02 0.00 -0.00 0.00 0.00 29.16 29.46 1x3a h TRP 77 CO -0.83 0.27 -0.38 -0.09 -0.00 0.00 0.00 178.44 177.40 1x3a h ARG 78 N 0.69 -0.66 0.08 0.49 1.12 0.13 -1.95 114.38 114.30 1x3a h ARG 78 Ca 0.41 0.04 0.01 0.00 -1.11 0.00 0.00 59.98 59.33 1x3a h ARG 78 Cb 0.46 0.15 -0.03 0.00 -0.01 0.00 0.00 29.97 30.53 1x3a h ARG 78 CO -0.29 -0.44 -0.35 -0.91 -3.11 0.00 0.00 179.97 174.87 1x3a h ASN 79 N -0.68 -1.06 -1.07 -3.80 2.35 -1.12 0.25 115.58 110.45 1x3a h ASN 79 Ca -0.03 0.11 0.41 0.00 -0.55 0.00 0.00 56.30 56.24 1x3a h ASN 79 Cb 0.62 0.39 -0.15 0.00 0.05 0.00 0.00 38.32 39.23 1x3a h ASN 79 CO -0.10 -0.37 0.63 0.00 -1.65 0.00 0.00 177.43 175.94 1x3a n TYR 80 N -4.45 0.89 -0.02 1.19 9.36 -0.70 0.84 117.16 124.26 1x3a n TYR 80 Ca -0.06 0.89 -0.16 0.00 3.32 0.00 0.00 57.90 61.90 1x3a n TYR 80 Cb 0.27 -1.31 -0.13 0.00 -0.63 0.00 0.00 39.34 37.54 1x3a n TYR 80 CO 0.00 0.00 0.00 0.74 0.22 0.00 0.00 176.86 177.82 1x3a h PHE 81 N 0.00 0.27 -1.33 2.98 0.04 -0.38 -3.05 116.94 115.47 1x3a h PHE 81 Ca 0.79 -0.18 0.41 0.00 2.80 0.00 0.00 57.97 61.79 1x3a h PHE 81 Cb 2.29 -0.02 -0.11 0.00 2.20 0.00 0.00 35.95 40.32 1x3a h PHE 81 CO -0.01 1.07 0.89 -0.92 -0.60 0.00 0.00 178.31 178.74 1x3a h TYR 82 N -0.60 0.42 0.23 -0.55 3.20 0.38 0.59 116.97 120.64 1x3a h TYR 82 Ca -0.05 0.02 -0.31 0.00 3.14 0.00 0.00 58.73 61.52 1x3a h TYR 82 Cb 1.20 -0.11 0.03 0.00 1.54 0.00 0.00 36.73 39.39 1x3a h TYR 82 CO 0.21 -0.11 -1.39 0.00 -1.64 0.00 0.00 178.16 175.23 1x3a h ARG 83 N 0.12 0.49 0.62 1.82 2.47 -1.46 -3.32 114.38 115.12 1x3a h ARG 83 Ca 0.76 -0.83 -0.02 0.00 -1.26 0.00 0.00 59.98 58.63 1x3a h ARG 83 Cb 2.49 0.31 -0.01 0.00 -1.65 0.00 0.00 29.97 31.11 1x3a h ARG 83 CO -0.30 1.40 -0.45 0.28 0.56 0.00 0.00 179.97 181.46 1x3a h VAL 84 N 0.05 0.10 -0.96 2.04 2.07 0.24 -2.55 116.25 117.24 1x3a h VAL 84 Ca -0.25 0.00 0.30 0.00 0.82 0.00 0.00 66.70 67.57 1x3a h VAL 84 Cb 2.07 0.10 -0.17 0.00 -1.52 0.00 0.00 31.29 31.78 1x3a h VAL 84 CO 0.24 0.00 0.24 -1.28 0.02 0.00 0.00 177.57 176.79 1x3a h SER 85 N -1.03 -0.10 -0.05 0.57 0.87 -1.31 0.36 113.55 112.86 1x3a h SER 85 Ca -0.08 0.25 0.02 0.00 -1.23 0.00 0.00 61.79 60.75 1x3a h SER 85 Cb 0.85 0.35 -0.02 0.00 -0.44 0.00 0.00 62.40 63.15 1x3a h SER 85 CO 0.04 -0.30 -0.07 -0.07 -0.53 0.00 0.00 176.83 175.89 1x3a h LEU 86 N 0.08 -0.22 0.47 2.23 3.38 -1.56 0.60 115.31 120.30 1x3a h LEU 86 Ca 0.65 0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.64 1x3a h LEU 86 Cb 1.45 0.10 -0.00 0.00 0.09 0.00 0.00 40.66 42.30 1x3a h LEU 86 CO -0.79 -0.10 -0.30 0.40 0.09 0.00 0.00 178.44 177.74 1x3a h ILE 87 N -0.10 0.00 -0.83 1.22 2.04 -0.03 -1.73 117.51 118.07 1x3a h ILE 87 Ca 0.05 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.03 1x3a h ILE 87 Cb 0.17 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.18 1x3a h ILE 87 CO -0.11 0.00 0.54 0.11 0.00 0.00 0.00 178.15 178.69 1x3a h LYS 88 N -0.72 0.65 -0.17 2.37 1.57 -1.27 -1.88 116.57 117.11 1x3a h LYS 88 Ca -0.06 -0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1x3a h LYS 88 Cb 0.58 -0.15 -0.04 0.00 0.08 0.00 0.00 32.23 32.71 1x3a h LYS 88 CO 0.06 0.43 -0.05 0.37 -0.57 0.00 0.00 179.45 179.68 1x3a h GLN 89 N 0.67 -0.02 -0.97 3.15 4.15 0.50 -2.18 115.11 120.41 1x3a h GLN 89 Ca 0.40 0.00 0.32 0.00 0.77 0.00 0.00 58.65 60.14 1x3a h GLN 89 Cb 0.63 0.00 -0.17 0.00 0.21 0.00 0.00 27.48 28.15 1x3a h GLN 89 CO -0.17 -0.01 0.28 1.03 -1.93 0.00 0.00 178.83 178.04 1x3a h SER 90 N -0.02 -0.04 0.20 -0.69 0.87 -0.45 0.19 113.55 113.62 1x3a h SER 90 Ca 0.09 0.25 0.01 0.00 -1.23 0.00 0.00 61.79 60.91 1x3a h SER 90 Cb 0.15 0.34 -0.03 0.00 -0.44 0.00 0.00 62.40 62.42 1x3a h SER 90 CO -0.19 -0.33 -0.31 0.00 -0.53 0.00 0.00 176.83 175.47 1x3a h ALA 91 N 1.94 -0.58 -2.23 6.23 0.00 -1.46 -3.40 119.26 119.77 1x3a h ALA 91 Ca 0.69 -0.07 -0.56 0.00 0.00 0.00 0.00 54.91 54.96 1x3a h ALA 91 Cb 1.59 0.48 -0.04 0.00 0.00 0.00 0.00 17.79 19.81 1x3a h ALA 91 CO -0.80 -0.87 0.61 -0.65 0.00 0.00 0.00 179.25 177.54 1x3a s GLN 92 N -6.03 4.38 0.94 0.00 1.11 0.67 -5.04 119.66 115.70 1x3a s GLN 92 Ca -0.16 1.37 -0.12 0.00 0.01 0.00 0.00 55.36 56.46 1x3a s GLN 92 Cb 0.07 -3.56 0.15 0.00 -1.01 0.00 0.00 33.01 28.66 1x3a s GLN 92 CO 0.64 -0.38 1.11 -0.48 0.01 0.00 0.00 175.29 176.19 1x3a s LEU 93 N 2.26 1.92 -0.27 2.90 -0.00 -1.26 -4.87 118.68 119.35 1x3a s LEU 93 Ca 0.47 1.14 -0.19 0.00 -0.00 0.00 0.00 54.13 55.56 1x3a s LEU 93 Cb -0.18 -3.45 0.08 0.00 -0.00 0.00 0.00 46.19 42.64 1x3a s LEU 93 CO 0.15 -2.75 0.69 0.42 -0.00 0.00 0.00 176.35 174.87 1x3a s THR 94 N -3.10 -0.00 -0.72 5.48 -4.23 -1.26 -5.11 115.64 106.69 1x3a s THR 94 Ca 0.64 0.00 -0.21 0.00 -1.18 0.00 0.00 61.69 60.94 1x3a s THR 94 Cb -0.17 -0.99 0.09 0.00 1.34 0.00 0.00 72.50 72.78 1x3a s THR 94 CO 0.56 0.00 0.97 -0.44 -0.54 0.00 0.00 174.62 175.17 1x3a s SER 95 N 1.24 6.30 -0.72 3.99 0.01 -1.26 -4.40 113.70 118.85 1x3a s SER 95 Ca -0.07 -1.34 -0.02 0.00 1.31 0.00 0.00 55.95 55.83 1x3a s SER 95 Cb -0.05 -2.40 -0.03 0.00 0.21 0.00 0.00 66.02 63.76 1x3a s SER 95 CO -0.13 -1.29 0.65 0.61 0.41 0.00 0.00 173.24 173.49 1x3a n GLY 96 N 5.37 -0.92 0.00 3.44 0.00 -1.26 -4.88 105.19 106.94 1x3a n GLY 96 Ca 0.03 0.38 0.07 0.00 0.00 0.00 0.00 46.02 46.50 1x3a n GLY 96 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x3a n PRO 97 N -2.24 0.24 -3.17 1.61 -0.04 -1.26 -4.86 135.00 125.29 1x3a n PRO 97 Ca -0.03 0.13 -0.15 0.00 -0.04 0.00 0.00 63.50 63.41 1x3a n PRO 97 Cb 0.55 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.56 1x3a n PRO 97 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x3a n SER 98 N -1.25 -4.15 -4.78 3.54 2.88 -1.26 -4.98 113.62 103.62 1x3a n SER 98 Ca 0.08 -0.38 -0.37 0.00 -1.33 0.00 0.00 58.87 56.86 1x3a n SER 98 Cb 0.11 -3.60 -0.04 0.00 -0.75 0.00 0.00 64.21 59.93 1x3a n SER 98 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x3a s SER 99 N -3.42 6.86 0.00 -3.46 0.15 -1.26 -5.01 113.70 107.56 1x3a s SER 99 Ca 0.29 2.10 0.00 0.00 0.70 0.00 0.00 55.95 59.03 1x3a s SER 99 Cb -0.13 -2.60 0.00 0.00 -1.71 0.00 0.00 66.02 61.59 1x3a s SER 99 CO 0.50 -0.42 0.39 0.61 1.20 0.00 0.00 173.24 175.51