#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x3a n SER 2 N 0.00 -0.92 -4.87 1.61 3.41 -1.26 -4.86 113.62 106.72 1x3a n SER 2 Ca 0.00 -0.94 -0.37 0.00 -0.26 0.00 0.00 58.87 57.30 1x3a n SER 2 Cb 0.00 -1.20 -0.06 0.00 -0.26 0.00 0.00 64.21 62.69 1x3a n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1x3a s SER 3 N -2.98 6.39 0.00 4.04 1.04 -1.26 -5.05 113.70 115.89 1x3a s SER 3 Ca 0.49 0.47 0.00 0.00 0.48 0.00 0.00 55.95 57.40 1x3a s SER 3 Cb -0.29 -2.07 0.00 0.00 0.10 0.00 0.00 66.02 63.76 1x3a s SER 3 CO 0.77 0.40 0.00 0.61 0.98 0.00 0.00 173.24 176.00 1x3a n GLY 4 N 2.03 3.58 3.66 7.32 0.00 -1.26 -5.12 105.19 115.39 1x3a n GLY 4 Ca -0.20 -0.18 -0.39 0.00 0.00 0.00 0.00 46.02 45.25 1x3a n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x3a s SER 5 N 0.00 6.52 -0.17 1.61 0.01 -1.26 -5.06 113.70 115.35 1x3a s SER 5 Ca 0.00 0.62 -0.04 0.00 1.31 0.00 0.00 55.95 57.84 1x3a s SER 5 Cb 0.00 -2.28 -0.03 0.00 0.21 0.00 0.00 66.02 63.92 1x3a s SER 5 CO 0.00 -0.17 -0.02 -0.55 0.41 0.00 0.00 173.24 172.91 1x3a s SER 6 N 1.19 4.83 -0.82 2.44 0.15 -1.26 -5.06 113.70 115.18 1x3a s SER 6 Ca 0.23 -0.15 -0.25 0.00 0.70 0.00 0.00 55.95 56.47 1x3a s SER 6 Cb -0.15 -1.80 0.04 0.00 -1.71 0.00 0.00 66.02 62.39 1x3a s SER 6 CO 0.09 0.13 1.29 -0.83 1.20 0.00 0.00 173.24 175.13 1x3a s GLY 7 N 0.60 1.06 -0.10 9.45 0.00 -1.26 -4.95 107.32 112.12 1x3a s GLY 7 Ca -0.02 -1.70 -0.03 0.00 0.00 0.00 0.00 44.72 42.97 1x3a s GLY 7 CO 0.02 2.59 0.12 -1.59 0.00 0.00 0.00 173.10 174.25 1x3a s THR 8 N 5.29 -0.19 -0.42 0.90 2.01 -1.26 -5.03 115.64 116.95 1x3a s THR 8 Ca 0.37 0.22 -0.02 0.00 0.31 0.00 0.00 61.69 62.57 1x3a s THR 8 Cb -0.06 -0.35 0.23 0.00 0.01 0.00 0.00 72.50 72.32 1x3a s THR 8 CO 0.07 0.03 2.17 -0.46 -0.69 0.00 0.00 174.62 175.74 1x3a n ASN 9 N 5.31 6.72 -3.91 3.53 0.23 -1.26 -4.81 115.26 121.07 1x3a n ASN 9 Ca -0.05 -3.24 -0.26 0.00 -0.53 0.00 0.00 54.58 50.50 1x3a n ASN 9 Cb 0.50 -1.08 -0.00 0.00 -2.08 0.00 0.00 39.78 37.12 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 0.21 -1.52 0.02 0.53 9.92 -1.26 -4.87 116.55 119.57 1x3a n ASP 10 Ca 0.40 -0.92 -0.11 0.00 -0.53 0.00 0.00 54.79 53.63 1x3a n ASP 10 Cb 0.58 -3.41 -0.14 0.00 -0.64 0.00 0.00 41.12 37.51 1x3a n ASP 10 CO 0.00 0.00 0.00 1.05 0.13 0.00 0.00 177.20 178.38 1x3a h GLU 11 N -1.84 0.07 -0.95 -1.24 4.11 -1.99 -3.29 114.58 109.45 1x3a h GLU 11 Ca -0.61 -0.13 0.28 0.00 0.07 0.00 0.00 59.36 58.97 1x3a h GLU 11 Cb 1.37 0.05 -0.14 0.00 0.50 0.00 0.00 28.75 30.52 1x3a h GLU 11 CO 0.63 0.79 0.42 0.93 0.07 0.00 0.00 179.01 181.85 1x3a h GLU 12 N 0.02 0.28 0.10 1.06 4.39 -1.99 -0.19 114.58 118.25 1x3a h GLU 12 Ca -0.23 -0.02 -0.17 0.00 0.34 0.00 0.00 59.36 59.28 1x3a h GLU 12 Cb 1.96 -0.06 0.02 0.00 -0.10 0.00 0.00 28.75 30.57 1x3a h GLU 12 CO 0.11 0.19 -0.72 0.00 -1.16 0.00 0.00 179.01 177.42 1x3a h THR 13 N 0.29 1.50 -1.08 1.13 1.03 -1.97 -3.30 112.91 110.50 1x3a h THR 13 Ca 0.65 -2.40 0.36 0.00 -0.01 0.00 0.00 66.41 65.01 1x3a h THR 13 Cb 1.39 3.04 -0.09 0.00 -1.07 0.00 0.00 68.15 71.42 1x3a h THR 13 CO -0.62 0.68 0.72 -0.38 -0.01 0.00 0.00 175.52 175.91 1x3a n ILE 14 N -4.17 -0.14 -0.01 0.00 5.41 -0.09 0.23 119.36 120.58 1x3a n ILE 14 Ca -0.13 1.24 -0.17 0.00 1.00 0.00 0.00 62.75 64.70 1x3a n ILE 14 Cb 0.77 -2.04 -0.13 0.00 -0.71 0.00 0.00 39.64 37.53 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 0.21 -0.90 0.38 4.15 -1.61 -3.12 115.11 114.22 1x3a h GLN 15 Ca 0.64 -0.28 0.22 0.00 0.77 0.00 0.00 58.65 60.00 1x3a h GLN 15 Cb 2.18 0.09 -0.13 0.00 0.21 0.00 0.00 27.48 29.83 1x3a h GLN 15 CO -0.26 1.05 0.40 1.96 -1.93 0.00 0.00 178.83 180.05 1x3a h GLN 16 N -0.49 0.39 0.55 1.69 1.08 0.28 -0.25 115.11 118.36 1x3a h GLN 16 Ca -0.06 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.09 1x3a h GLN 16 Cb 1.23 -0.09 0.01 0.00 -0.05 0.00 0.00 27.48 28.57 1x3a h GLN 16 CO 0.08 0.26 -0.26 1.96 -0.95 0.00 0.00 178.83 179.91 1x3a h GLN 17 N 0.40 -0.71 -0.63 1.46 4.20 -1.50 -2.16 115.11 116.17 1x3a h GLN 17 Ca 0.57 0.05 0.13 0.00 0.06 0.00 0.00 58.65 59.45 1x3a h GLN 17 Cb 1.08 0.16 -0.12 0.00 0.30 0.00 0.00 27.48 28.90 1x3a h GLN 17 CO -0.53 -0.40 -0.17 0.82 -0.67 0.00 0.00 178.83 177.88 1x3a h ILE 18 N -1.03 0.35 -0.47 2.54 2.04 -1.27 0.02 117.51 119.70 1x3a h ILE 18 Ca -0.08 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.83 1x3a h ILE 18 Cb 0.64 0.35 -0.04 0.00 -0.74 0.00 0.00 36.82 37.03 1x3a h ILE 18 CO 0.12 0.00 0.22 -0.07 0.00 0.00 0.00 178.15 178.43 1x3a h LEU 19 N -0.01 0.31 -0.93 1.44 3.38 -1.09 -2.07 115.31 116.34 1x3a h LEU 19 Ca 0.30 0.03 0.26 0.00 0.09 0.00 0.00 57.88 58.56 1x3a h LEU 19 Cb 0.47 -0.02 -0.14 0.00 0.09 0.00 0.00 40.66 41.06 1x3a h LEU 19 CO -0.66 0.22 0.41 0.00 0.09 0.00 0.00 178.44 178.50 1x3a h ALA 20 N 1.27 1.56 -0.88 1.53 0.00 -0.31 0.33 119.26 122.76 1x3a h ALA 20 Ca 0.21 0.19 0.13 0.00 0.00 0.00 0.00 54.91 55.44 1x3a h ALA 20 Cb 0.14 0.19 -0.09 0.00 0.00 0.00 0.00 17.79 18.03 1x3a h ALA 20 CO -0.16 -0.44 0.49 -0.07 0.00 0.00 0.00 179.25 179.07 1x3a h LEU 21 N 0.33 0.65 -1.66 0.00 3.38 -1.10 0.16 115.31 117.08 1x3a h LEU 21 Ca 0.61 0.07 -0.04 0.00 0.09 0.00 0.00 57.88 58.62 1x3a h LEU 21 Cb 1.26 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 1x3a h LEU 21 CO -0.59 0.31 -0.19 0.28 0.09 0.00 0.00 178.44 178.34 1x3a h SER 22 N 0.74 0.00 -0.13 -0.43 0.02 -0.41 -1.38 113.55 111.96 1x3a h SER 22 Ca 0.46 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.41 1x3a h SER 22 Cb 0.58 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.12 1x3a h SER 22 CO -0.32 0.19 0.00 0.00 -1.14 0.00 0.00 176.83 175.56 1x3a n ALA 23 N -2.45 2.63 -2.27 3.77 0.00 0.57 -4.31 120.51 118.44 1x3a n ALA 23 Ca -0.02 -0.32 -0.15 0.00 0.00 0.00 0.00 53.44 52.95 1x3a n ALA 23 Cb 0.26 -1.01 -0.10 0.00 0.00 0.00 0.00 19.45 18.61 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 -0.56 0.90 0.00 0.00 2.15 -0.52 -5.07 116.67 113.57 1x3a s ASP 24 Ca 0.10 -1.45 0.00 0.00 0.43 0.00 0.00 52.55 51.63 1x3a s ASP 24 Cb 0.07 0.32 0.00 0.00 -0.30 0.00 0.00 42.92 43.01 1x3a s ASP 24 CO 0.05 -0.83 0.00 2.29 -0.17 0.00 0.00 175.17 176.51 1x3a n LYS 25 N -0.43 1.19 -0.26 4.34 -0.00 -1.26 -4.77 118.16 116.98 1x3a n LYS 25 Ca 0.01 0.00 0.18 0.00 -0.00 0.00 0.00 58.31 58.50 1x3a n LYS 25 Cb 0.66 -0.72 0.47 0.00 -0.00 0.00 0.00 35.03 35.44 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1x3a h ARG 26 N 0.00 0.46 -0.32 -1.58 3.08 -1.97 -0.26 114.38 113.79 1x3a h ARG 26 Ca 0.00 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 59.98 1x3a h ARG 26 Cb 0.44 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 1x3a h ARG 26 CO 0.00 0.31 0.04 -0.91 -1.07 0.00 0.00 179.97 178.33 1x3a h ASN 27 N 0.48 0.52 -0.98 7.04 2.35 -1.91 0.90 115.58 123.98 1x3a h ASN 27 Ca 0.48 -0.28 0.04 0.00 -0.55 0.00 0.00 56.30 56.00 1x3a h ASN 27 Cb 1.10 -0.14 -0.06 0.00 0.05 0.00 0.00 38.32 39.27 1x3a h ASN 27 CO -0.21 0.66 0.64 -0.26 -1.65 0.00 0.00 177.43 176.62 1x3a h PHE 28 N 0.36 1.19 -0.05 1.19 0.04 -1.37 -2.73 116.94 115.58 1x3a h PHE 28 Ca 0.09 0.03 -0.13 0.00 2.80 0.00 0.00 57.97 60.77 1x3a h PHE 28 Cb 0.38 -0.40 0.01 0.00 2.20 0.00 0.00 35.95 38.14 1x3a h PHE 28 CO 0.03 0.68 -0.47 -0.07 -0.60 0.00 0.00 178.31 177.87 1x3a h LEU 29 N 1.22 0.50 -9.76 1.54 3.38 -1.24 -3.45 115.31 107.51 1x3a h LEU 29 Ca 0.39 -0.70 -0.56 0.00 0.09 0.00 0.00 57.88 57.11 1x3a h LEU 29 Cb 0.03 -0.15 0.19 0.00 0.09 0.00 0.00 40.66 40.81 1x3a h LEU 29 CO -0.13 1.12 -0.26 0.54 0.09 0.00 0.00 178.44 179.81 1x3a n ARG 30 N -4.30 0.29 -3.85 1.13 1.74 0.30 -5.03 116.66 106.94 1x3a n ARG 30 Ca -0.09 0.15 -0.12 0.00 -0.77 0.00 0.00 57.85 57.02 1x3a n ARG 30 Cb 0.59 -1.95 -0.11 0.00 -1.02 0.00 0.00 32.46 29.98 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 1x3a s ASP 31 N -1.59 -0.05 0.87 0.55 -4.77 -1.26 -4.85 116.67 105.57 1x3a s ASP 31 Ca 0.67 -0.00 -0.11 0.00 -3.30 0.00 0.00 52.55 49.80 1x3a s ASP 31 Cb -0.33 0.26 0.11 0.00 -1.09 0.00 0.00 42.92 41.87 1x3a s ASP 31 CO 0.57 -0.26 1.09 -2.16 0.70 0.00 0.00 175.17 175.11 1x3a s PRO 32 N -0.85 1.47 0.89 2.11 0.04 -1.26 -5.03 135.00 132.36 1x3a s PRO 32 Ca -0.09 0.89 -0.11 0.00 0.04 0.00 0.00 61.00 61.72 1x3a s PRO 32 Cb -0.05 -1.83 0.12 0.00 0.04 0.00 0.00 34.50 32.78 1x3a s PRO 32 CO 0.01 -2.12 1.09 -1.25 0.04 0.00 0.00 177.00 174.78 1x3a s PRO 33 N -4.93 1.34 -0.01 0.56 0.04 -1.26 -4.99 135.00 125.75 1x3a s PRO 33 Ca 0.63 0.85 -0.23 0.00 0.04 0.00 0.00 61.00 62.29 1x3a s PRO 33 Cb -0.18 -1.82 -0.19 0.00 0.04 0.00 0.00 34.50 32.36 1x3a s PRO 33 CO 0.57 -2.19 1.22 0.00 0.04 0.00 0.00 177.00 176.64 1x3a h ALA 34 N -1.51 0.10 -0.82 8.56 0.00 -2.03 -3.24 119.26 120.32 1x3a h ALA 34 Ca -0.49 -0.35 0.31 0.00 0.00 0.00 0.00 54.91 54.39 1x3a h ALA 34 Cb 1.28 -0.01 -0.15 0.00 0.00 0.00 0.00 17.79 18.91 1x3a h ALA 34 CO 0.54 -0.01 0.33 0.41 0.00 0.00 0.00 179.25 180.53 1x3a n GLY 35 N 0.47 -0.75 3.79 0.00 0.00 -1.26 -4.29 105.19 103.15 1x3a n GLY 35 Ca -0.08 0.70 -0.36 0.00 0.00 0.00 0.00 46.02 46.28 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 -5.38 4.08 -0.17 1.61 0.11 -1.22 -4.98 120.40 114.44 1x3a s VAL 36 Ca -0.08 1.60 0.05 0.00 -2.93 0.00 0.00 61.98 60.62 1x3a s VAL 36 Cb 0.27 -3.83 -0.22 0.00 -1.53 0.00 0.00 36.38 31.06 1x3a s VAL 36 CO 0.64 0.02 0.15 0.00 -3.33 0.00 0.00 175.10 172.58 1x3a n GLN 37 N 0.15 0.69 -3.85 1.54 0.00 -1.26 -4.93 117.38 109.72 1x3a n GLN 37 Ca 0.04 0.17 -0.24 0.00 0.00 0.00 0.00 57.00 56.97 1x3a n GLN 37 Cb 0.51 -1.62 -0.06 0.00 0.00 0.00 0.00 30.24 29.07 1x3a n GLN 37 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 1x3a n PHE 38 N -3.17 -0.93 -1.19 2.61 7.35 -1.26 -4.40 117.46 116.47 1x3a n PHE 38 Ca -0.34 0.39 -0.23 0.00 -0.76 0.00 0.00 57.45 56.51 1x3a n PHE 38 Cb 1.05 -2.03 -0.16 0.00 0.35 0.00 0.00 39.48 38.69 1x3a n PHE 38 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 1x3a n ASN 39 N -1.92 -0.67 -4.35 -2.13 3.02 -1.26 -4.82 115.26 103.14 1x3a n ASN 39 Ca -0.22 -0.23 -0.42 0.00 -0.03 0.00 0.00 54.58 53.68 1x3a n ASN 39 Cb 0.50 -0.53 -0.09 0.00 -0.61 0.00 0.00 39.78 39.04 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -2.62 0.00 0.00 177.26 174.76 1x3a s PHE 40 N 2.60 3.28 -1.30 3.10 5.36 -1.26 -5.01 117.98 124.75 1x3a s PHE 40 Ca 1.06 -1.13 -0.15 0.00 -0.96 0.00 0.00 56.93 55.76 1x3a s PHE 40 Cb -0.79 -2.90 0.11 0.00 -0.34 0.00 0.00 43.02 39.09 1x3a s PHE 40 CO 0.43 -0.77 1.76 -3.47 -1.46 0.00 0.00 175.22 171.71 1x3a n ASP 41 N 5.06 4.85 -0.29 6.13 -0.08 -1.26 -4.79 116.55 126.16 1x3a n ASP 41 Ca -0.11 -2.95 0.34 0.00 -1.51 0.00 0.00 54.79 50.55 1x3a n ASP 41 Cb 0.44 -1.63 0.65 0.00 2.34 0.00 0.00 41.12 42.92 1x3a n ASP 41 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1x3a h PHE 42 N 6.84 0.00 0.03 -0.67 3.57 -1.94 0.78 116.94 125.54 1x3a h PHE 42 Ca 0.42 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.92 1x3a h PHE 42 Cb 0.79 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.53 1x3a h PHE 42 CO 1.31 0.00 -0.01 -0.44 -2.23 0.00 0.00 178.31 176.93 1x3a h ASP 43 N 0.00 -0.03 0.75 0.41 3.32 -1.99 1.29 116.42 120.18 1x3a h ASP 43 Ca 0.55 -0.59 0.00 0.00 0.02 0.00 0.00 57.03 57.01 1x3a h ASP 43 Cb 2.64 0.01 0.00 0.00 0.22 0.00 0.00 39.33 42.20 1x3a h ASP 43 CO -0.01 0.59 -0.06 0.00 -1.72 0.00 0.00 179.24 178.05 1x3a n GLN 44 N -4.81 0.21 -0.04 3.56 1.13 0.14 -3.51 117.38 114.06 1x3a n GLN 44 Ca -0.09 -0.03 -0.02 0.00 -1.94 0.00 0.00 57.00 54.93 1x3a n GLN 44 Cb 0.31 -1.50 -0.09 0.00 0.11 0.00 0.00 30.24 29.06 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 -1.37 1.52 -0.11 -1.09 2.81 0.22 -4.29 117.12 114.81 1x3a n MET 45 Ca 0.10 -0.04 -0.11 0.00 -1.81 0.00 0.00 57.70 55.84 1x3a n MET 45 Cb 0.30 -1.30 -0.05 0.00 -0.71 0.00 0.00 33.22 31.46 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 0.00 -1.28 -0.19 2.03 3.20 0.16 0.63 116.97 121.52 1x3a h TYR 46 Ca -0.21 0.07 -0.13 0.00 3.14 0.00 0.00 58.73 61.59 1x3a h TYR 46 Cb 1.35 0.61 -0.01 0.00 1.54 0.00 0.00 36.73 40.22 1x3a h TYR 46 CO 0.00 -0.45 -0.44 -1.00 -1.64 0.00 0.00 178.16 174.63 1x3a h PRO 47 N -0.36 0.47 0.00 1.82 0.13 -1.80 -2.88 132.00 129.38 1x3a h PRO 47 Ca 0.12 -0.25 -0.01 0.00 -0.87 0.00 0.00 66.00 65.00 1x3a h PRO 47 Cb 0.59 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 31.73 1x3a h PRO 47 CO -0.55 0.82 -0.06 0.28 -0.23 0.00 0.00 178.00 178.26 1x3a h VAL 48 N 0.38 0.34 0.00 1.56 2.07 -1.49 -1.90 116.25 117.22 1x3a h VAL 48 Ca 0.03 -0.34 -0.21 0.00 0.82 0.00 0.00 66.70 67.00 1x3a h VAL 48 Cb 0.92 1.24 -0.03 0.00 -1.52 0.00 0.00 31.29 31.91 1x3a h VAL 48 CO 0.08 0.06 -0.99 0.00 0.02 0.00 0.00 177.57 176.74 1x3a h ALA 49 N 1.94 0.37 -0.96 1.67 0.00 -0.68 -3.28 119.26 118.32 1x3a h ALA 49 Ca -0.00 -0.89 0.21 0.00 0.00 0.00 0.00 54.91 54.23 1x3a h ALA 49 Cb 0.24 -0.15 -0.08 0.00 0.00 0.00 0.00 17.79 17.80 1x3a h ALA 49 CO 0.01 1.21 0.62 -0.07 0.00 0.00 0.00 179.25 181.02 1x3a h LEU 50 N 0.00 0.52 -0.65 0.00 -0.00 -1.35 0.13 115.31 113.97 1x3a h LEU 50 Ca -0.01 0.06 -0.10 0.00 -0.00 0.00 0.00 57.88 57.83 1x3a h LEU 50 Cb 1.74 -0.03 -0.02 0.00 -0.00 0.00 0.00 40.66 42.35 1x3a h LEU 50 CO 0.13 0.18 -0.05 0.58 -0.00 0.00 0.00 178.44 179.28 1x3a h VAL 51 N 0.50 1.26 0.00 1.22 2.07 -1.67 -2.25 116.25 117.39 1x3a h VAL 51 Ca 0.53 -1.19 0.00 0.00 0.82 0.00 0.00 66.70 66.85 1x3a h VAL 51 Cb 1.17 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.82 1x3a h VAL 51 CO -0.25 0.42 0.00 0.23 0.02 0.00 0.00 177.57 177.99 1x3a n MET 52 N -4.16 0.19 -0.04 1.57 2.81 0.41 -2.67 117.12 115.22 1x3a n MET 52 Ca 0.02 0.48 -0.00 0.00 -1.81 0.00 0.00 57.70 56.39 1x3a n MET 52 Cb 0.37 -1.90 -0.00 0.00 -0.71 0.00 0.00 33.22 30.97 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 0.00 -1.09 4.03 3.38 -0.95 -1.78 115.31 118.90 1x3a h LEU 53 Ca 0.00 0.00 0.20 0.00 0.09 0.00 0.00 57.88 58.17 1x3a h LEU 53 Cb 0.28 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.93 1x3a h LEU 53 CO 0.00 0.45 0.61 0.06 0.09 0.00 0.00 178.44 179.65 1x3a h GLN 54 N -0.88 0.67 0.01 1.13 -0.00 -1.52 0.15 115.11 114.67 1x3a h GLN 54 Ca 0.00 -0.04 -0.19 0.00 -0.00 0.00 0.00 58.65 58.42 1x3a h GLN 54 Cb 0.01 -0.15 -0.02 0.00 -0.00 0.00 0.00 27.48 27.32 1x3a h GLN 54 CO 0.00 0.44 -0.87 1.05 -0.00 0.00 0.00 178.83 179.45 1x3a h GLU 55 N 0.69 0.11 -4.51 0.06 4.11 -1.64 -3.40 114.58 110.00 1x3a h GLU 55 Ca 0.57 -0.13 -0.70 0.00 0.07 0.00 0.00 59.36 59.17 1x3a h GLU 55 Cb 0.99 0.04 -0.33 0.00 0.50 0.00 0.00 28.75 29.95 1x3a h GLU 55 CO -0.36 0.91 -0.55 0.34 0.07 0.00 0.00 179.01 179.43 1x3a s ASP 56 N -6.87 5.28 0.06 3.06 -1.08 0.53 -4.97 116.67 112.68 1x3a s ASP 56 Ca -0.02 -1.85 -0.23 0.00 -0.52 0.00 0.00 52.55 49.93 1x3a s ASP 56 Cb 0.10 -1.84 -0.15 0.00 -1.46 0.00 0.00 42.92 39.57 1x3a s ASP 56 CO 0.82 -0.51 1.56 1.05 0.52 0.00 0.00 175.17 178.60 1x3a h GLU 57 N 8.11 0.09 -0.88 4.34 4.11 -1.79 -2.93 114.58 125.63 1x3a h GLU 57 Ca -0.16 -0.02 0.10 0.00 0.07 0.00 0.00 59.36 59.35 1x3a h GLU 57 Cb 1.06 -0.01 -0.08 0.00 0.50 0.00 0.00 28.75 30.22 1x3a h GLU 57 CO 0.69 0.27 0.53 -0.07 0.07 0.00 0.00 179.01 180.50 1x3a h LEU 58 N -0.10 0.77 0.21 3.06 4.07 -1.89 -0.51 115.31 120.92 1x3a h LEU 58 Ca 0.02 0.04 0.01 0.00 0.08 0.00 0.00 57.88 58.03 1x3a h LEU 58 Cb 0.21 -0.11 -0.04 0.00 1.08 0.00 0.00 40.66 41.81 1x3a h LEU 58 CO -0.00 0.43 -0.38 0.25 -1.08 0.00 0.00 178.44 177.66 1x3a h LEU 59 N 0.87 -1.10 0.30 1.67 5.85 -1.71 0.25 115.31 121.45 1x3a h LEU 59 Ca 0.43 0.11 -0.01 0.00 0.84 0.00 0.00 57.88 59.24 1x3a h LEU 59 Cb 0.38 0.40 0.00 0.00 0.37 0.00 0.00 40.66 41.81 1x3a h LEU 59 CO -0.25 -0.49 -0.15 0.77 -0.34 0.00 0.00 178.44 177.99 1x3a h SER 60 N -0.68 -0.35 -0.93 1.25 4.64 -1.29 0.42 113.55 116.62 1x3a h SER 60 Ca 0.01 0.01 0.18 0.00 -0.47 0.00 0.00 61.79 61.52 1x3a h SER 60 Cb 0.67 0.09 -0.18 0.00 -0.31 0.00 0.00 62.40 62.67 1x3a h SER 60 CO -0.17 -0.23 -0.24 0.11 -0.87 0.00 0.00 176.83 175.44 1x3a h LYS 61 N -0.45 -0.00 0.35 4.77 1.57 -1.14 0.12 116.57 121.79 1x3a h LYS 61 Ca -0.04 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 1x3a h LYS 61 Cb 0.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.63 1x3a h LYS 61 CO 0.07 -0.00 -0.17 0.52 -0.57 0.00 0.00 179.45 179.30 1x3a h MET 62 N -0.00 -0.45 -0.89 3.15 2.86 -0.49 -2.61 114.93 116.50 1x3a h MET 62 Ca 0.44 0.03 0.15 0.00 -2.06 0.00 0.00 59.70 58.26 1x3a h MET 62 Cb 0.68 0.10 -0.15 0.00 0.06 0.00 0.00 31.60 32.29 1x3a h MET 62 CO -0.96 -0.30 -0.32 -2.13 1.06 0.00 0.00 176.91 174.27 1x3a n ARG 63 N -3.66 -0.18 -0.26 1.72 0.63 0.15 0.21 116.66 115.27 1x3a n ARG 63 Ca -0.06 1.37 0.07 0.00 -0.92 0.00 0.00 57.85 58.32 1x3a n ARG 63 Cb 0.18 -2.04 0.32 0.00 0.45 0.00 0.00 32.46 31.37 1x3a n ARG 63 CO 0.00 0.00 0.00 0.35 -2.51 0.00 0.00 177.63 175.47 1x3a h PHE 64 N 0.00 0.89 0.00 -0.14 3.57 -0.84 0.79 116.94 121.22 1x3a h PHE 64 Ca 0.34 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.86 1x3a h PHE 64 Cb 0.56 -0.29 0.00 0.00 2.79 0.00 0.00 35.95 39.01 1x3a h PHE 64 CO -0.76 0.42 -0.25 0.00 -2.23 0.00 0.00 178.31 175.50 1x3a n ALA 65 N -2.42 2.72 -0.77 2.41 0.00 0.57 -3.50 120.51 119.52 1x3a n ALA 65 Ca 0.14 -0.17 0.07 0.00 0.00 0.00 0.00 53.44 53.48 1x3a n ALA 65 Cb 0.29 -1.33 0.14 0.00 0.00 0.00 0.00 19.45 18.56 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 -1.82 2.66 -3.64 0.00 4.77 0.26 -4.67 117.00 114.56 1x3a n LEU 66 Ca 0.05 -2.77 -0.05 0.00 -0.03 0.00 0.00 56.01 53.21 1x3a n LEU 66 Cb 0.38 -0.35 -0.07 0.00 -2.33 0.00 0.00 43.42 41.05 1x3a n LEU 66 CO 0.32 0.66 0.59 -0.69 -1.33 0.00 0.00 177.39 176.94 1x3a s VAL 67 N -2.35 0.00 -2.00 4.08 1.01 0.25 -1.05 120.40 120.34 1x3a s VAL 67 Ca 0.27 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.38 1x3a s VAL 67 Cb 0.23 -1.00 0.37 0.00 0.00 0.00 0.00 36.38 35.98 1x3a s VAL 67 CO 0.05 0.00 1.21 -0.81 0.00 0.00 0.00 175.10 175.54 1x3a n PRO 68 N 3.55 0.49 -0.20 2.72 -0.04 -1.26 -4.44 135.00 135.82 1x3a n PRO 68 Ca -0.18 0.00 0.01 0.00 -0.04 0.00 0.00 63.50 63.30 1x3a n PRO 68 Cb 0.58 -1.42 0.05 0.00 -0.04 0.00 0.00 33.50 32.66 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 -0.92 -0.09 0.00 0.54 0.00 -1.26 -3.17 118.16 113.26 1x3a n LYS 69 Ca 0.10 0.85 0.00 0.00 0.00 0.00 0.00 58.31 59.25 1x3a n LYS 69 Cb 0.04 -1.26 0.00 0.00 0.00 0.00 0.00 35.03 33.82 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 -4.84 0.02 -4.47 3.14 4.77 -0.21 -5.01 117.00 110.39 1x3a n LEU 70 Ca 0.07 0.05 -0.23 0.00 -0.03 0.00 0.00 56.01 55.87 1x3a n LEU 70 Cb 0.24 -0.46 -0.10 0.00 -2.33 0.00 0.00 43.42 40.77 1x3a n LEU 70 CO -0.07 -0.46 -0.26 0.68 -1.33 0.00 0.00 177.39 175.95 1x3a s VAL 71 N -0.92 1.12 0.54 4.08 -7.23 -1.19 -4.99 120.40 111.81 1x3a s VAL 71 Ca 0.00 -2.00 -0.20 0.00 -1.81 0.00 0.00 61.98 57.97 1x3a s VAL 71 Cb 0.00 -2.72 -0.06 0.00 0.56 0.00 0.00 36.38 34.16 1x3a s VAL 71 CO 0.00 0.00 1.16 -0.54 -0.31 0.00 0.00 175.10 175.41 1x3a s LYS 72 N -3.86 3.35 0.19 4.82 1.02 -1.26 -4.10 119.74 119.89 1x3a s LYS 72 Ca 0.34 1.70 -0.20 0.00 0.02 0.00 0.00 55.97 57.83 1x3a s LYS 72 Cb 0.08 -2.07 0.14 0.00 -0.52 0.00 0.00 37.83 35.46 1x3a s LYS 72 CO 0.15 -0.87 1.59 1.49 -0.92 0.00 0.00 175.35 176.78 1x3a h GLU 73 N 1.30 -0.14 -0.35 1.68 4.57 -1.95 0.21 114.58 119.90 1x3a h GLU 73 Ca -0.50 0.01 0.07 0.00 -1.18 0.00 0.00 59.36 57.75 1x3a h GLU 73 Cb 1.27 0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 29.83 1x3a h GLU 73 CO 0.57 -0.09 -0.03 1.49 -1.18 0.00 0.00 179.01 179.77 1x3a h GLU 74 N -0.14 0.06 0.84 1.92 4.81 -1.98 -1.31 114.58 118.77 1x3a h GLU 74 Ca 0.25 -0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.43 1x3a h GLU 74 Cb 0.55 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.92 1x3a h GLU 74 CO -0.70 0.04 -0.47 0.28 -0.73 0.00 0.00 179.01 177.42 1x3a h VAL 75 N 0.06 0.04 -0.81 0.32 2.07 -1.38 -1.00 116.25 115.55 1x3a h VAL 75 Ca 0.17 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.88 1x3a h VAL 75 Cb 0.25 0.04 -0.14 0.00 -1.52 0.00 0.00 31.29 29.91 1x3a h VAL 75 CO -0.31 0.00 -0.00 0.15 0.02 0.00 0.00 177.57 177.43 1x3a h PHE 76 N -1.22 -0.07 0.00 1.57 3.04 -0.48 1.01 116.94 120.79 1x3a h PHE 76 Ca -0.11 0.06 -0.05 0.00 3.98 0.00 0.00 57.97 61.85 1x3a h PHE 76 Cb 0.96 0.16 -0.01 0.00 2.56 0.00 0.00 35.95 39.63 1x3a h PHE 76 CO -0.07 -0.28 -0.22 -1.49 -2.02 0.00 0.00 178.31 174.22 1x3a h TRP 77 N 0.08 0.00 -0.30 0.41 -0.00 -1.03 0.36 115.95 115.48 1x3a h TRP 77 Ca 0.45 0.00 -0.15 0.00 -0.00 0.00 0.00 58.89 59.19 1x3a h TRP 77 Cb 0.82 0.00 -0.00 0.00 -0.00 0.00 0.00 29.16 29.97 1x3a h TRP 77 CO -0.45 0.22 -0.42 -0.09 -0.00 0.00 0.00 178.44 177.70 1x3a h ARG 78 N 0.00 0.80 0.09 0.49 1.12 0.24 -2.94 114.38 114.18 1x3a h ARG 78 Ca -0.00 -0.47 -0.00 0.00 -1.11 0.00 0.00 59.98 58.39 1x3a h ARG 78 Cb 0.43 0.04 0.00 0.00 -0.01 0.00 0.00 29.97 30.43 1x3a h ARG 78 CO 0.03 1.10 -0.04 -0.91 -3.11 0.00 0.00 179.97 177.04 1x3a h ASN 79 N 0.57 -0.10 -0.95 -3.80 2.35 -0.82 -3.07 115.58 109.75 1x3a h ASN 79 Ca 0.03 -0.38 0.29 0.00 -0.55 0.00 0.00 56.30 55.69 1x3a h ASN 79 Cb 1.01 0.03 -0.17 0.00 0.05 0.00 0.00 38.32 39.24 1x3a h ASN 79 CO 0.10 0.54 0.23 0.22 -1.65 0.00 0.00 177.43 176.87 1x3a h TYR 80 N -0.96 0.32 -0.45 1.19 3.20 -1.05 0.57 116.97 119.79 1x3a h TYR 80 Ca -0.01 0.06 -0.05 0.00 3.14 0.00 0.00 58.73 61.87 1x3a h TYR 80 Cb 0.47 0.02 -0.02 0.00 1.54 0.00 0.00 36.73 38.74 1x3a h TYR 80 CO 0.10 -0.35 0.09 0.74 -1.64 0.00 0.00 178.16 177.11 1x3a h PHE 81 N 0.10 0.77 -0.60 -3.82 0.04 -1.61 -3.14 116.94 108.67 1x3a h PHE 81 Ca 0.64 -0.10 0.05 0.00 2.80 0.00 0.00 57.97 61.36 1x3a h PHE 81 Cb 1.41 -0.21 -0.07 0.00 2.20 0.00 0.00 35.95 39.27 1x3a h PHE 81 CO -0.29 0.72 -0.35 0.98 -0.60 0.00 0.00 178.31 178.76 1x3a n TYR 82 N -4.49 -0.26 0.23 -0.55 9.36 0.20 -0.23 117.16 121.42 1x3a n TYR 82 Ca 0.00 0.75 -0.13 0.00 3.32 0.00 0.00 57.90 61.84 1x3a n TYR 82 Cb 0.23 -0.53 -0.07 0.00 -0.63 0.00 0.00 39.34 38.34 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 -0.73 -0.94 2.98 -0.00 -1.57 -2.28 114.38 111.83 1x3a h ARG 83 Ca 0.10 0.05 0.27 0.00 -0.50 0.00 0.00 59.98 59.89 1x3a h ARG 83 Cb 0.25 0.17 -0.18 0.00 0.00 0.00 0.00 29.97 30.21 1x3a h ARG 83 CO -0.56 -0.49 0.04 0.28 0.00 0.00 0.00 179.97 179.24 1x3a n VAL 84 N -4.65 -0.40 -0.06 2.04 0.31 -0.61 0.87 118.33 115.83 1x3a n VAL 84 Ca -0.09 2.06 -0.09 0.00 -0.01 0.00 0.00 64.34 66.21 1x3a n VAL 84 Cb 0.34 -3.03 -0.02 0.00 -0.91 0.00 0.00 33.84 30.22 1x3a n VAL 84 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 1x3a h SER 85 N 0.00 0.21 -0.10 4.52 0.02 -0.18 0.17 113.55 118.19 1x3a h SER 85 Ca 0.58 0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 61.47 1x3a h SER 85 Cb 1.23 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 63.71 1x3a h SER 85 CO -0.88 0.16 -0.13 -0.07 -1.14 0.00 0.00 176.83 174.77 1x3a h LEU 86 N 0.28 0.43 0.32 5.07 3.38 0.10 -0.62 115.31 124.27 1x3a h LEU 86 Ca 0.10 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1x3a h LEU 86 Cb 0.01 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.65 1x3a h LEU 86 CO -0.05 0.59 -0.15 0.40 0.09 0.00 0.00 178.44 179.31 1x3a h ILE 87 N 0.41 0.00 -0.46 1.22 2.04 -0.04 -0.63 117.51 120.05 1x3a h ILE 87 Ca 0.08 -0.36 0.08 0.00 1.00 0.00 0.00 64.86 65.66 1x3a h ILE 87 Cb 0.48 0.00 -0.07 0.00 -0.74 0.00 0.00 36.82 36.49 1x3a h ILE 87 CO 0.03 0.00 0.04 0.11 0.00 0.00 0.00 178.15 178.33 1x3a h LYS 88 N -0.78 0.15 0.62 2.37 1.57 -0.73 -2.62 116.57 117.15 1x3a h LYS 88 Ca -0.04 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.70 1x3a h LYS 88 Cb 0.32 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 32.61 1x3a h LYS 88 CO 0.07 0.10 -0.30 0.37 -0.57 0.00 0.00 179.45 179.13 1x3a h GLN 89 N 0.16 -0.80 -0.93 3.15 4.15 -1.22 -2.95 115.11 116.67 1x3a h GLN 89 Ca 0.23 0.05 0.20 0.00 0.77 0.00 0.00 58.65 59.91 1x3a h GLN 89 Cb 0.33 0.18 -0.18 0.00 0.21 0.00 0.00 27.48 28.02 1x3a h GLN 89 CO -0.35 -0.53 -0.18 0.45 -1.93 0.00 0.00 178.83 176.30 1x3a n SER 90 N -5.44 -0.29 -0.27 -0.69 2.88 -0.24 0.13 113.62 109.70 1x3a n SER 90 Ca -0.13 1.60 0.07 0.00 -1.33 0.00 0.00 58.87 59.08 1x3a n SER 90 Cb 0.34 -0.51 0.21 0.00 -0.75 0.00 0.00 64.21 63.51 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 1.86 1.12 -2.17 -1.46 0.00 -1.30 -3.42 119.26 113.89 1x3a h ALA 91 Ca 0.47 0.14 -0.43 0.00 0.00 0.00 0.00 54.91 55.09 1x3a h ALA 91 Cb 0.79 0.13 0.19 0.00 0.00 0.00 0.00 17.79 18.90 1x3a h ALA 91 CO -0.94 -0.26 0.09 -0.65 0.00 0.00 0.00 179.25 177.48 1x3a s GLN 92 N -6.00 -0.87 -1.30 0.00 -0.21 0.35 -4.88 119.66 106.77 1x3a s GLN 92 Ca -0.12 0.36 -0.18 0.00 0.02 0.00 0.00 55.36 55.44 1x3a s GLN 92 Cb 0.22 -1.60 0.06 0.00 1.00 0.00 0.00 33.01 32.69 1x3a s GLN 92 CO 0.77 -3.57 1.75 1.28 -2.12 0.00 0.00 175.29 173.40 1x3a n LEU 93 N -4.74 4.86 -4.87 2.90 4.77 -1.26 -4.96 117.00 113.70 1x3a n LEU 93 Ca 0.07 -3.88 -0.35 0.00 -0.03 0.00 0.00 56.01 51.82 1x3a n LEU 93 Cb 0.58 -1.75 -0.05 0.00 -2.33 0.00 0.00 43.42 39.86 1x3a n LEU 93 CO 0.52 0.06 -0.02 -0.89 -1.33 0.00 0.00 177.39 175.73 1x3a s THR 94 N 4.57 5.24 -1.03 -5.08 2.01 -1.26 -5.01 115.64 115.08 1x3a s THR 94 Ca 0.55 0.31 -0.04 0.00 0.31 0.00 0.00 61.69 62.82 1x3a s THR 94 Cb 0.04 -3.59 0.18 0.00 0.01 0.00 0.00 72.50 69.14 1x3a s THR 94 CO 0.08 0.39 2.30 -0.24 -0.69 0.00 0.00 174.62 176.46 1x3a n SER 95 N 1.22 7.52 -1.22 3.53 2.88 -1.26 -4.75 113.62 121.54 1x3a n SER 95 Ca -0.12 -3.35 0.00 0.00 -1.33 0.00 0.00 58.87 54.07 1x3a n SER 95 Cb 0.53 -1.26 0.00 0.00 -0.75 0.00 0.00 64.21 62.73 1x3a n SER 95 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x3a n GLY 96 N 0.90 -1.55 0.20 0.46 0.00 -1.26 -4.98 105.19 98.96 1x3a n GLY 96 Ca 0.55 -0.29 -0.04 0.00 0.00 0.00 0.00 46.02 46.25 1x3a n GLY 96 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x3a h PRO 97 N 0.00 0.31 -2.81 1.61 0.13 -1.89 -3.46 132.00 125.88 1x3a h PRO 97 Ca 0.00 -0.16 -0.01 0.00 -0.87 0.00 0.00 66.00 64.96 1x3a h PRO 97 Cb 0.00 0.01 -0.13 0.00 0.13 0.00 0.00 31.00 31.00 1x3a h PRO 97 CO 0.00 0.71 0.25 -1.54 -0.23 0.00 0.00 178.00 177.18 1x3a s SER 98 N -6.88 -0.55 0.22 1.44 1.04 -1.26 -5.05 113.70 102.67 1x3a s SER 98 Ca -0.05 0.07 -0.14 0.00 0.48 0.00 0.00 55.95 56.31 1x3a s SER 98 Cb 0.13 0.57 0.27 0.00 0.10 0.00 0.00 66.02 67.08 1x3a s SER 98 CO 0.79 -0.89 1.44 -1.20 0.98 0.00 0.00 173.24 174.36 1x3a n SER 99 N -0.24 -0.54 0.00 7.02 7.64 -1.26 -5.22 113.62 121.03 1x3a n SER 99 Ca -0.16 1.61 0.00 0.00 1.01 0.00 0.00 58.87 61.33 1x3a n SER 99 Cb 0.64 -0.40 0.00 0.00 -1.01 0.00 0.00 64.21 63.44 1x3a n SER 99 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64