#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 4.88 0.43 1.61 0.15 -1.26 -5.12 113.70 114.39 1x3a s SER 2 Ca 0.00 -0.32 -0.10 0.00 0.70 0.00 0.00 55.95 56.23 1x3a s SER 2 Cb 0.00 -1.09 -0.06 0.00 -1.71 0.00 0.00 66.02 63.16 1x3a s SER 2 CO 0.00 0.11 0.79 -0.44 1.20 0.00 0.00 173.24 174.90 1x3a s SER 3 N -2.77 6.47 0.00 5.45 0.01 -1.26 -4.96 113.70 116.64 1x3a s SER 3 Ca 0.27 1.12 0.00 0.00 1.31 0.00 0.00 55.95 58.65 1x3a s SER 3 Cb -0.10 -2.32 0.00 0.00 0.21 0.00 0.00 66.02 63.81 1x3a s SER 3 CO 0.19 -0.45 0.00 0.61 0.41 0.00 0.00 173.24 173.99 1x3a n GLY 4 N -1.53 0.40 3.09 3.44 0.00 -1.26 -5.06 105.19 104.26 1x3a n GLY 4 Ca 0.02 -1.59 -0.23 0.00 0.00 0.00 0.00 46.02 44.23 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 -1.09 1.71 -0.31 1.61 0.01 -1.26 -5.04 113.70 109.33 1x3a s SER 5 Ca 0.00 -0.27 0.15 0.00 1.31 0.00 0.00 55.95 57.13 1x3a s SER 5 Cb 0.00 -0.38 0.47 0.00 0.21 0.00 0.00 66.02 66.32 1x3a s SER 5 CO 0.00 0.13 1.09 -1.20 0.41 0.00 0.00 173.24 173.68 1x3a n SER 6 N 3.05 2.94 -4.45 2.44 7.64 -1.26 -5.10 113.62 118.88 1x3a n SER 6 Ca -0.17 -2.92 -0.38 0.00 1.01 0.00 0.00 58.87 56.42 1x3a n SER 6 Cb 0.54 -0.45 0.05 0.00 -1.01 0.00 0.00 64.21 63.33 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 -0.48 -1.62 2.75 0.23 0.00 -1.26 -4.98 105.19 99.84 1x3a n GLY 7 Ca 0.22 -0.24 -0.30 0.00 0.00 0.00 0.00 46.02 45.71 1x3a n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1x3a s THR 8 N -1.78 1.44 -0.46 2.61 2.01 -1.26 -4.83 115.64 113.36 1x3a s THR 8 Ca 0.67 -2.36 0.00 0.00 0.31 0.00 0.00 61.69 60.31 1x3a s THR 8 Cb -0.42 -2.03 0.00 0.00 0.01 0.00 0.00 72.50 70.07 1x3a s THR 8 CO 0.56 -0.82 0.00 -0.46 -0.69 0.00 0.00 174.62 173.21 1x3a n ASN 9 N 3.83 -1.74 -3.48 3.53 0.23 -1.26 0.30 115.26 116.67 1x3a n ASN 9 Ca 0.06 0.26 -0.20 0.00 -0.53 0.00 0.00 54.58 54.17 1x3a n ASN 9 Cb 0.36 -1.72 0.09 0.00 -2.08 0.00 0.00 39.78 36.42 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 -0.65 -3.67 0.06 0.53 8.00 -1.26 -4.91 116.55 114.65 1x3a n ASP 10 Ca -0.05 -0.59 -0.04 0.00 0.71 0.00 0.00 54.79 54.82 1x3a n ASP 10 Cb 0.36 -5.07 -0.08 0.00 -0.02 0.00 0.00 41.12 36.31 1x3a n ASP 10 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1x3a h GLU 11 N -2.20 0.00 -0.61 -1.24 4.81 -0.56 -3.26 114.58 111.52 1x3a h GLU 11 Ca -0.58 0.00 0.12 0.00 -0.13 0.00 0.00 59.36 58.77 1x3a h GLU 11 Cb 1.35 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 30.63 1x3a h GLU 11 CO 0.52 0.68 0.07 1.49 -0.73 0.00 0.00 179.01 181.04 1x3a h GLU 12 N 0.00 0.18 -0.13 1.92 4.57 -1.91 -1.93 114.58 117.28 1x3a h GLU 12 Ca -0.08 -0.01 -0.15 0.00 -1.18 0.00 0.00 59.36 57.94 1x3a h GLU 12 Cb 1.69 -0.04 0.01 0.00 -0.16 0.00 0.00 28.75 30.24 1x3a h GLU 12 CO 0.09 0.12 -0.49 0.00 -1.18 0.00 0.00 179.01 177.55 1x3a h THR 13 N 0.19 1.35 -0.72 0.32 1.03 -1.97 -3.27 112.91 109.84 1x3a h THR 13 Ca 0.32 -1.78 0.20 0.00 -0.01 0.00 0.00 66.41 65.14 1x3a h THR 13 Cb 0.51 2.10 -0.13 0.00 -1.07 0.00 0.00 68.15 69.56 1x3a h THR 13 CO -0.47 0.54 0.03 -0.38 -0.01 0.00 0.00 175.52 175.23 1x3a n ILE 14 N -4.22 -0.30 -0.03 0.00 5.41 -0.73 0.15 119.36 119.63 1x3a n ILE 14 Ca -0.07 1.57 -0.13 0.00 1.00 0.00 0.00 62.75 65.12 1x3a n ILE 14 Cb 0.59 -2.30 -0.08 0.00 -0.71 0.00 0.00 39.64 37.14 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 0.16 -0.86 0.38 -0.00 -1.59 -2.86 115.11 110.34 1x3a h GLN 15 Ca 0.44 -0.07 0.21 0.00 -0.00 0.00 0.00 58.65 59.23 1x3a h GLN 15 Cb 0.92 -0.01 -0.15 0.00 0.00 0.00 0.00 27.48 28.24 1x3a h GLN 15 CO -0.67 0.52 -0.00 1.96 0.00 0.00 0.00 178.83 180.64 1x3a h GLN 16 N -0.21 0.07 0.68 1.69 4.20 0.12 -1.66 115.11 119.99 1x3a h GLN 16 Ca 0.02 -0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.69 1x3a h GLN 16 Cb 0.47 -0.01 0.01 0.00 0.30 0.00 0.00 27.48 28.24 1x3a h GLN 16 CO 0.01 0.04 -0.32 1.96 -0.67 0.00 0.00 178.83 179.85 1x3a h GLN 17 N 0.07 -0.87 -1.03 1.46 4.20 -1.35 -3.00 115.11 114.58 1x3a h GLN 17 Ca 0.48 0.06 0.39 0.00 0.06 0.00 0.00 58.65 59.64 1x3a h GLN 17 Cb 0.90 0.20 -0.14 0.00 0.30 0.00 0.00 27.48 28.74 1x3a h GLN 17 CO -0.78 -0.58 0.62 -0.89 -0.67 0.00 0.00 178.83 176.52 1x3a n ILE 18 N -4.88 -0.29 -0.07 2.54 5.41 -0.71 0.15 119.36 121.52 1x3a n ILE 18 Ca -0.11 1.65 -0.08 0.00 1.00 0.00 0.00 62.75 65.21 1x3a n ILE 18 Cb 0.36 -2.69 -0.01 0.00 -0.71 0.00 0.00 39.64 36.59 1x3a n ILE 18 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 1x3a h LEU 19 N 0.00 0.11 -0.92 1.39 3.38 -1.19 -2.63 115.31 115.44 1x3a h LEU 19 Ca 0.75 0.03 0.22 0.00 0.09 0.00 0.00 57.88 58.97 1x3a h LEU 19 Cb 2.20 0.01 -0.17 0.00 0.09 0.00 0.00 40.66 42.79 1x3a h LEU 19 CO -0.53 0.09 -0.08 0.00 0.09 0.00 0.00 178.44 178.01 1x3a n ALA 20 N -2.27 0.37 -0.27 1.53 0.00 0.41 0.94 120.51 121.21 1x3a n ALA 20 Ca -0.01 1.00 0.08 0.00 0.00 0.00 0.00 53.44 54.50 1x3a n ALA 20 Cb 0.09 -0.67 0.20 0.00 0.00 0.00 0.00 19.45 19.07 1x3a n ALA 20 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1x3a h LEU 21 N 0.00 -0.20 -0.78 0.00 3.38 -1.54 0.26 115.31 116.43 1x3a h LEU 21 Ca 0.51 0.19 0.10 0.00 0.09 0.00 0.00 57.88 58.77 1x3a h LEU 21 Cb 0.95 0.31 -0.07 0.00 0.09 0.00 0.00 40.66 41.93 1x3a h LEU 21 CO -0.90 -0.16 0.41 0.28 0.09 0.00 0.00 178.44 178.17 1x3a h SER 22 N 0.15 0.56 0.20 -0.43 0.02 0.44 0.91 113.55 115.41 1x3a h SER 22 Ca 0.46 0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 61.45 1x3a h SER 22 Cb 0.85 -0.04 -0.00 0.00 0.14 0.00 0.00 62.40 63.34 1x3a h SER 22 CO -0.65 0.31 -0.10 0.00 -1.14 0.00 0.00 176.83 175.26 1x3a h ALA 23 N 1.45 1.50 -2.17 3.77 0.00 -0.44 -3.43 119.26 119.94 1x3a h ALA 23 Ca 0.38 -0.09 -0.47 0.00 0.00 0.00 0.00 54.91 54.73 1x3a h ALA 23 Cb 0.39 -0.02 0.03 0.00 0.00 0.00 0.00 17.79 18.20 1x3a h ALA 23 CO -0.27 0.12 -0.04 0.34 0.00 0.00 0.00 179.25 179.41 1x3a s ASP 24 N -6.44 5.95 0.00 0.00 2.15 0.31 -5.02 116.67 113.62 1x3a s ASP 24 Ca -0.04 0.49 0.00 0.00 0.43 0.00 0.00 52.55 53.43 1x3a s ASP 24 Cb 0.15 -1.77 0.00 0.00 -0.30 0.00 0.00 42.92 40.99 1x3a s ASP 24 CO 0.61 -0.66 0.00 2.29 -0.17 0.00 0.00 175.17 177.24 1x3a n LYS 25 N -2.13 3.49 -0.30 4.34 -0.00 -1.26 -4.73 118.16 117.56 1x3a n LYS 25 Ca 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 58.31 58.30 1x3a n LYS 25 Cb 0.57 -0.94 0.11 0.00 -0.00 0.00 0.00 35.03 34.77 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 0.99 -0.52 -1.58 3.08 -1.95 -1.06 114.38 113.34 1x3a h ARG 26 Ca 0.00 -0.06 0.15 0.00 0.07 0.00 0.00 59.98 60.14 1x3a h ARG 26 Cb 0.87 -0.22 -0.02 0.00 0.08 0.00 0.00 29.97 30.68 1x3a h ARG 26 CO 0.00 0.66 0.44 -2.95 -1.07 0.00 0.00 179.97 177.05 1x3a h ASN 27 N 1.02 0.00 -0.08 7.04 7.08 -1.90 0.22 115.58 128.96 1x3a h ASN 27 Ca 0.33 0.00 -0.09 0.00 -3.08 0.00 0.00 56.30 53.47 1x3a h ASN 27 Cb 0.03 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.27 1x3a h ASN 27 CO -0.12 0.00 -0.28 -0.26 -2.08 0.00 0.00 177.43 174.68 1x3a h PHE 28 N 0.00 0.43 -0.14 4.14 0.04 -1.50 -3.32 116.94 116.60 1x3a h PHE 28 Ca 0.25 -0.18 -0.07 0.00 2.80 0.00 0.00 57.97 60.76 1x3a h PHE 28 Cb 1.14 -0.07 -0.00 0.00 2.20 0.00 0.00 35.95 39.21 1x3a h PHE 28 CO 0.00 0.90 -0.20 -0.07 -0.60 0.00 0.00 178.31 178.34 1x3a h LEU 29 N -0.16 0.42 -9.67 1.54 3.38 -1.03 -3.43 115.31 106.36 1x3a h LEU 29 Ca -0.01 -0.52 -0.58 0.00 0.09 0.00 0.00 57.88 56.85 1x3a h LEU 29 Cb 0.92 -0.12 0.11 0.00 0.09 0.00 0.00 40.66 41.66 1x3a h LEU 29 CO 0.06 0.86 0.39 0.54 0.09 0.00 0.00 178.44 180.38 1x3a n ARG 30 N -4.49 1.89 -4.12 1.13 5.12 0.60 -5.01 116.66 111.78 1x3a n ARG 30 Ca -0.06 0.66 -0.15 0.00 -1.93 0.00 0.00 57.85 56.37 1x3a n ARG 30 Cb 0.41 -2.18 -0.11 0.00 -1.16 0.00 0.00 32.46 29.41 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 -1.93 0.00 0.00 177.63 175.86 1x3a s ASP 31 N -0.39 1.21 0.60 0.55 -4.77 -1.26 -4.70 116.67 107.91 1x3a s ASP 31 Ca 0.56 -0.64 -0.17 0.00 -3.30 0.00 0.00 52.55 49.00 1x3a s ASP 31 Cb -0.61 0.01 -0.03 0.00 -1.09 0.00 0.00 42.92 41.20 1x3a s ASP 31 CO 0.62 -0.19 1.12 -2.16 0.70 0.00 0.00 175.17 175.25 1x3a s PRO 32 N -1.96 3.09 0.00 2.11 0.04 -1.26 -5.05 135.00 131.97 1x3a s PRO 32 Ca -0.04 1.51 0.00 0.00 0.04 0.00 0.00 61.00 62.51 1x3a s PRO 32 Cb -0.08 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1x3a s PRO 32 CO 0.01 -1.04 0.00 -0.35 0.04 0.00 0.00 177.00 175.66 1x3a n PRO 33 N -1.83 -0.61 -0.09 0.56 -0.04 -1.26 -5.02 135.00 126.71 1x3a n PRO 33 Ca 0.11 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.35 1x3a n PRO 33 Cb 0.51 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.85 1x3a n PRO 33 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1x3a n ALA 34 N -3.00 1.14 -0.11 0.55 0.00 -1.26 -4.46 120.51 113.37 1x3a n ALA 34 Ca 0.00 -0.87 -0.06 0.00 0.00 0.00 0.00 53.44 52.52 1x3a n ALA 34 Cb 0.00 -0.30 0.02 0.00 0.00 0.00 0.00 19.45 19.17 1x3a n ALA 34 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1x3a h GLY 35 N 0.78 0.44 -3.53 0.00 0.00 -2.05 -3.43 103.07 95.27 1x3a h GLY 35 Ca -0.53 -0.04 -0.59 0.00 0.00 0.00 0.00 47.33 46.17 1x3a h GLY 35 CO -0.11 -0.01 -0.30 1.55 0.00 0.00 0.00 176.54 177.67 1x3a n VAL 36 N -5.07 2.13 -3.29 4.60 3.14 -1.26 -4.89 118.33 113.69 1x3a n VAL 36 Ca 0.02 -0.50 -0.45 0.00 -2.96 0.00 0.00 64.34 60.44 1x3a n VAL 36 Cb 0.15 -0.71 -0.00 0.00 -1.06 0.00 0.00 33.84 32.22 1x3a n VAL 36 CO 0.00 0.00 0.00 -1.58 -6.46 0.00 0.00 176.83 168.79 1x3a s GLN 37 N -1.90 4.12 -0.81 1.45 2.00 -1.26 -4.93 119.66 118.33 1x3a s GLN 37 Ca 0.66 -3.05 0.01 0.00 -2.00 0.00 0.00 55.36 50.98 1x3a s GLN 37 Cb -0.52 -4.60 0.20 0.00 0.80 0.00 0.00 33.01 28.89 1x3a s GLN 37 CO 0.56 -1.31 0.65 0.12 -0.50 0.00 0.00 175.29 174.81 1x3a s PHE 38 N -0.77 3.75 -1.16 1.67 5.36 -1.26 -5.00 117.98 120.57 1x3a s PHE 38 Ca 0.30 -3.13 -0.19 0.00 -0.96 0.00 0.00 56.93 52.96 1x3a s PHE 38 Cb -0.09 -3.05 -0.04 0.00 -0.34 0.00 0.00 43.02 39.50 1x3a s PHE 38 CO -0.07 -0.68 1.99 0.09 -1.46 0.00 0.00 175.22 175.09 1x3a n ASN 39 N 2.29 3.52 -4.69 6.13 4.13 -1.26 -4.92 115.26 120.45 1x3a n ASN 39 Ca 0.20 -2.78 -0.39 0.00 1.68 0.00 0.00 54.58 53.28 1x3a n ASN 39 Cb 0.36 -1.52 -0.06 0.00 -1.54 0.00 0.00 39.78 37.02 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 0.28 0.00 0.00 177.26 177.66 1x3a s PHE 40 N 5.30 3.44 -0.89 3.10 5.36 -1.26 -5.02 117.98 128.02 1x3a s PHE 40 Ca 0.55 0.91 -0.02 0.00 -0.96 0.00 0.00 56.93 57.42 1x3a s PHE 40 Cb 0.10 -2.69 0.22 0.00 -0.34 0.00 0.00 43.02 40.31 1x3a s PHE 40 CO 0.05 -0.02 0.77 -0.51 -1.46 0.00 0.00 175.22 174.05 1x3a s ASP 41 N 0.96 5.98 0.54 6.13 1.11 -1.26 -4.91 116.67 125.22 1x3a s ASP 41 Ca 0.28 -3.71 0.45 0.00 0.18 0.00 0.00 52.55 49.75 1x3a s ASP 41 Cb -0.16 -1.91 1.67 0.00 1.07 0.00 0.00 42.92 43.60 1x3a s ASP 41 CO 0.11 -0.19 1.61 0.15 1.18 0.00 0.00 175.17 178.03 1x3a h PHE 42 N 6.03 0.10 -0.59 4.23 3.57 -1.92 1.13 116.94 129.48 1x3a h PHE 42 Ca 0.15 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.66 1x3a h PHE 42 Cb 0.81 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.50 1x3a h PHE 42 CO 0.72 -0.05 0.36 0.22 -2.23 0.00 0.00 178.31 177.34 1x3a h ASP 43 N 0.01 0.71 0.88 0.41 3.58 -1.98 1.90 116.42 121.92 1x3a h ASP 43 Ca 0.88 -0.05 -0.12 0.00 0.42 0.00 0.00 57.03 58.16 1x3a h ASP 43 Cb 3.42 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 44.27 1x3a h ASP 43 CO -0.09 0.55 -1.20 1.56 -2.88 0.00 0.00 179.24 177.18 1x3a h GLN 44 N 0.80 0.00 -0.38 0.28 1.08 0.72 -3.32 115.11 114.30 1x3a h GLN 44 Ca 0.21 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.41 1x3a h GLN 44 Cb -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.40 1x3a h GLN 44 CO -0.04 0.23 0.00 -1.33 -0.95 0.00 0.00 178.83 176.74 1x3a n MET 45 N -2.87 2.46 0.19 1.46 2.81 0.58 -4.21 117.12 117.53 1x3a n MET 45 Ca -0.06 -2.21 -0.10 0.00 -1.81 0.00 0.00 57.70 53.53 1x3a n MET 45 Cb 0.75 -1.51 -0.05 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 4.33 -0.51 -0.22 2.03 3.20 0.29 -3.16 116.97 122.93 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 0.95 0.17 -0.00 0.00 1.54 0.00 0.00 36.73 39.39 1x3a h TYR 46 CO 0.24 -0.27 -0.22 -1.00 -1.64 0.00 0.00 178.16 175.28 1x3a h PRO 47 N -1.11 0.53 -0.42 1.82 0.13 -1.79 -3.03 132.00 128.14 1x3a h PRO 47 Ca -0.06 -0.28 0.12 0.00 -0.87 0.00 0.00 66.00 64.91 1x3a h PRO 47 Cb 0.47 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 31.60 1x3a h PRO 47 CO 0.09 0.86 0.49 0.28 -0.23 0.00 0.00 178.00 179.50 1x3a h VAL 48 N 0.22 0.31 -0.02 1.56 2.07 -1.73 0.25 116.25 118.91 1x3a h VAL 48 Ca 0.04 0.00 -0.23 0.00 0.82 0.00 0.00 66.70 67.32 1x3a h VAL 48 Cb 0.76 0.60 0.01 0.00 -1.52 0.00 0.00 31.29 31.14 1x3a h VAL 48 CO 0.05 0.00 -0.94 0.00 0.02 0.00 0.00 177.57 176.70 1x3a h ALA 49 N 1.41 0.32 -1.02 1.67 0.00 -1.49 -3.24 119.26 116.91 1x3a h ALA 49 Ca 0.20 -0.69 0.27 0.00 0.00 0.00 0.00 54.91 54.68 1x3a h ALA 49 Cb 1.17 -0.00 -0.12 0.00 0.00 0.00 0.00 17.79 18.84 1x3a h ALA 49 CO -0.00 0.77 0.61 -0.07 0.00 0.00 0.00 179.25 180.56 1x3a h LEU 50 N 0.30 0.61 -1.18 0.00 -0.00 -0.55 0.54 115.31 115.02 1x3a h LEU 50 Ca -0.09 0.14 -0.05 0.00 -0.00 0.00 0.00 57.88 57.88 1x3a h LEU 50 Cb 1.57 0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 42.26 1x3a h LEU 50 CO 0.17 0.06 0.06 0.58 -0.00 0.00 0.00 178.44 179.31 1x3a h VAL 51 N 0.50 1.20 0.00 1.22 2.07 -1.61 -1.38 116.25 118.25 1x3a h VAL 51 Ca 0.66 -0.76 0.00 0.00 0.82 0.00 0.00 66.70 67.42 1x3a h VAL 51 Cb 1.37 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1x3a h VAL 51 CO -0.47 0.27 0.00 0.23 0.02 0.00 0.00 177.57 177.62 1x3a n MET 52 N -4.29 0.19 -0.03 1.57 2.81 0.19 -3.22 117.12 114.34 1x3a n MET 52 Ca 0.02 0.34 -0.00 0.00 -1.81 0.00 0.00 57.70 56.25 1x3a n MET 52 Cb 0.23 -1.81 -0.00 0.00 -0.71 0.00 0.00 33.22 30.93 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 -1.15 4.03 3.38 -0.74 -2.06 115.31 118.77 1x3a h LEU 53 Ca 0.00 0.00 0.34 0.00 0.09 0.00 0.00 57.88 58.31 1x3a h LEU 53 Cb 0.46 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.07 1x3a h LEU 53 CO 0.00 0.29 0.65 0.06 0.09 0.00 0.00 178.44 179.53 1x3a h GLN 54 N -0.55 0.27 0.03 1.13 3.07 -1.60 0.88 115.11 118.34 1x3a h GLN 54 Ca 0.00 -0.02 -0.22 0.00 0.09 0.00 0.00 58.65 58.51 1x3a h GLN 54 Cb 0.04 -0.06 -0.02 0.00 0.08 0.00 0.00 27.48 27.52 1x3a h GLN 54 CO 0.00 0.18 -1.01 1.05 0.09 0.00 0.00 178.83 179.14 1x3a h GLU 55 N 0.28 0.09 -3.95 0.06 4.11 -1.69 -3.40 114.58 110.07 1x3a h GLU 55 Ca 0.73 -0.13 -0.73 0.00 0.07 0.00 0.00 59.36 59.30 1x3a h GLU 55 Cb 1.86 0.05 -0.31 0.00 0.50 0.00 0.00 28.75 30.85 1x3a h GLU 55 CO -0.52 1.02 -0.28 0.34 0.07 0.00 0.00 179.01 179.64 1x3a s ASP 56 N -6.84 5.76 0.36 3.06 -1.08 0.30 -4.92 116.67 113.32 1x3a s ASP 56 Ca -0.01 -2.42 0.06 0.00 -0.52 0.00 0.00 52.55 49.66 1x3a s ASP 56 Cb 0.10 -1.99 0.70 0.00 -1.46 0.00 0.00 42.92 40.26 1x3a s ASP 56 CO 0.83 -0.55 1.92 1.05 0.52 0.00 0.00 175.17 178.94 1x3a h GLU 57 N 7.79 0.44 -0.22 4.34 4.11 -1.78 -2.60 114.58 126.65 1x3a h GLU 57 Ca -0.07 -0.08 -0.04 0.00 0.07 0.00 0.00 59.36 59.24 1x3a h GLU 57 Cb 1.02 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.20 1x3a h GLU 57 CO 0.78 0.47 -0.02 -0.07 0.07 0.00 0.00 179.01 180.24 1x3a h LEU 58 N 0.42 0.40 -0.67 3.06 3.38 -1.91 -0.74 115.31 119.25 1x3a h LEU 58 Ca 0.09 -0.33 0.04 0.00 0.09 0.00 0.00 57.88 57.78 1x3a h LEU 58 Cb 0.28 -0.11 -0.05 0.00 0.09 0.00 0.00 40.66 40.88 1x3a h LEU 58 CO 0.01 0.63 0.40 0.25 0.09 0.00 0.00 178.44 179.82 1x3a h LEU 59 N 0.15 0.62 0.23 1.67 5.85 -1.76 0.06 115.31 122.13 1x3a h LEU 59 Ca 0.06 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 1x3a h LEU 59 Cb 0.44 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.36 1x3a h LEU 59 CO 0.02 0.42 -0.11 0.28 -0.34 0.00 0.00 178.44 178.70 1x3a h SER 60 N 0.75 -0.26 -0.92 1.25 0.02 -1.40 0.34 113.55 113.34 1x3a h SER 60 Ca 0.29 0.01 0.26 0.00 -0.84 0.00 0.00 61.79 61.51 1x3a h SER 60 Cb 0.11 0.07 -0.15 0.00 0.14 0.00 0.00 62.40 62.56 1x3a h SER 60 CO -0.14 -0.11 0.22 0.11 -1.14 0.00 0.00 176.83 175.77 1x3a h LYS 61 N -0.47 0.14 0.44 3.45 1.57 -1.14 0.20 116.57 120.76 1x3a h LYS 61 Ca -0.03 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.72 1x3a h LYS 61 Cb 0.24 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1x3a h LYS 61 CO 0.05 0.09 -0.21 0.52 -0.57 0.00 0.00 179.45 179.33 1x3a h MET 62 N 0.14 -0.57 -0.90 3.15 2.86 -1.02 -2.89 114.93 115.70 1x3a h MET 62 Ca 0.59 0.04 0.24 0.00 -2.06 0.00 0.00 59.70 58.51 1x3a h MET 62 Cb 1.25 0.13 -0.16 0.00 0.06 0.00 0.00 31.60 32.89 1x3a h MET 62 CO -0.73 -0.37 0.13 -0.09 1.06 0.00 0.00 176.91 176.92 1x3a h ARG 63 N -1.15 0.11 -0.11 1.72 2.43 0.60 1.49 114.38 119.48 1x3a h ARG 63 Ca -0.06 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.07 1x3a h ARG 63 Cb 0.47 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.99 1x3a h ARG 63 CO 0.10 0.07 -0.07 0.35 -1.51 0.00 0.00 179.97 178.91 1x3a h PHE 64 N 0.11 0.16 0.00 2.20 3.04 -0.70 0.38 116.94 122.13 1x3a h PHE 64 Ca 0.55 -0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.49 1x3a h PHE 64 Cb 1.12 -0.05 0.00 0.00 2.56 0.00 0.00 35.95 39.58 1x3a h PHE 64 CO -0.36 0.23 -0.86 0.00 -2.02 0.00 0.00 178.31 175.29 1x3a n ALA 65 N -2.50 3.33 -0.57 2.41 0.00 0.42 -3.93 120.51 119.66 1x3a n ALA 65 Ca -0.01 -0.36 0.07 0.00 0.00 0.00 0.00 53.44 53.13 1x3a n ALA 65 Cb 0.20 -1.03 0.18 0.00 0.00 0.00 0.00 19.45 18.79 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 -1.94 3.17 -3.64 0.00 4.77 0.37 -4.60 117.00 115.14 1x3a n LEU 66 Ca 0.03 -2.51 -0.05 0.00 -0.03 0.00 0.00 56.01 53.44 1x3a n LEU 66 Cb 0.42 -0.35 -0.07 0.00 -2.33 0.00 0.00 43.42 41.09 1x3a n LEU 66 CO 0.39 0.68 0.58 -0.69 -1.33 0.00 0.00 177.39 177.02 1x3a s VAL 67 N -1.91 0.00 -2.00 4.08 1.01 0.12 -0.97 120.40 120.73 1x3a s VAL 67 Ca 0.29 0.00 0.13 0.00 0.00 0.00 0.00 61.98 62.40 1x3a s VAL 67 Cb 0.21 -1.00 0.36 0.00 0.00 0.00 0.00 36.38 35.96 1x3a s VAL 67 CO 0.10 0.00 1.19 -0.81 0.00 0.00 0.00 175.10 175.58 1x3a n PRO 68 N 3.58 0.49 -0.21 2.72 -0.04 -1.26 -4.45 135.00 135.83 1x3a n PRO 68 Ca -0.18 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.30 1x3a n PRO 68 Cb 0.58 -1.41 0.06 0.00 -0.04 0.00 0.00 33.50 32.68 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 -0.91 -0.08 -0.01 0.54 0.00 -1.26 -3.11 118.16 113.33 1x3a n LYS 69 Ca 0.10 0.88 -0.01 0.00 0.00 0.00 0.00 58.31 59.27 1x3a n LYS 69 Cb 0.04 -1.31 -0.00 0.00 0.00 0.00 0.00 35.03 33.76 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 -4.89 0.28 -4.41 3.14 4.77 -0.14 -5.01 117.00 110.74 1x3a n LEU 70 Ca 0.08 0.08 -0.22 0.00 -0.03 0.00 0.00 56.01 55.92 1x3a n LEU 70 Cb 0.26 -0.54 -0.09 0.00 -2.33 0.00 0.00 43.42 40.73 1x3a n LEU 70 CO -0.07 -0.47 -0.19 0.68 -1.33 0.00 0.00 177.39 176.01 1x3a s VAL 71 N -1.26 0.43 0.40 4.08 -7.23 -1.18 -4.99 120.40 110.64 1x3a s VAL 71 Ca -0.04 -2.00 -0.24 0.00 -1.81 0.00 0.00 61.98 57.89 1x3a s VAL 71 Cb 0.01 -2.45 -0.09 0.00 0.56 0.00 0.00 36.38 34.41 1x3a s VAL 71 CO 0.06 0.00 1.08 -1.59 -0.31 0.00 0.00 175.10 174.34 1x3a s LYS 72 N -3.72 4.11 0.29 4.82 0.00 -1.26 -4.08 119.74 119.91 1x3a s LYS 72 Ca 0.31 1.59 0.04 0.00 0.00 0.00 0.00 55.97 57.92 1x3a s LYS 72 Cb 0.04 -2.56 0.76 0.00 0.00 0.00 0.00 37.83 36.07 1x3a s LYS 72 CO 0.18 -0.21 1.66 1.49 0.00 0.00 0.00 175.35 178.47 1x3a h GLU 73 N 2.49 0.27 0.12 1.78 4.81 -1.96 0.17 114.58 122.25 1x3a h GLU 73 Ca -0.48 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.73 1x3a h GLU 73 Cb 1.22 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.52 1x3a h GLU 73 CO 0.62 0.18 -0.27 1.49 -0.73 0.00 0.00 179.01 180.30 1x3a h GLU 74 N 0.28 -0.41 0.72 1.92 4.81 -1.99 -1.66 114.58 118.25 1x3a h GLU 74 Ca 0.57 0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.80 1x3a h GLU 74 Cb 1.16 0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.63 1x3a h GLU 74 CO -0.61 -0.27 -0.38 0.28 -0.73 0.00 0.00 179.01 177.30 1x3a h VAL 75 N -0.43 0.23 -0.83 0.32 2.07 -1.73 -2.69 116.25 113.20 1x3a h VAL 75 Ca -0.01 0.00 0.29 0.00 0.82 0.00 0.00 66.70 67.80 1x3a h VAL 75 Cb 0.41 0.23 -0.15 0.00 -1.52 0.00 0.00 31.29 30.25 1x3a h VAL 75 CO -0.11 0.00 0.24 0.33 0.02 0.00 0.00 177.57 178.04 1x3a n PHE 76 N -5.53 0.75 -0.12 1.57 -0.00 0.52 0.20 117.46 114.85 1x3a n PHE 76 Ca -0.14 0.99 -0.11 0.00 -0.00 0.00 0.00 57.45 58.19 1x3a n PHE 76 Cb 0.42 -1.26 -0.03 0.00 -0.00 0.00 0.00 39.48 38.61 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 0.71 0.13 -5.13 -0.00 -0.98 -2.95 115.95 107.74 1x3a h TRP 77 Ca 0.61 -0.14 0.00 0.00 -0.00 0.00 0.00 58.89 59.36 1x3a h TRP 77 Cb 1.46 -0.18 -0.02 0.00 -0.00 0.00 0.00 29.16 30.42 1x3a h TRP 77 CO -0.21 0.78 -0.26 -0.09 -0.00 0.00 0.00 178.44 178.65 1x3a h ARG 78 N 0.44 -0.41 -0.72 0.49 2.43 0.26 -1.11 114.38 115.76 1x3a h ARG 78 Ca 0.09 0.03 0.11 0.00 -0.81 0.00 0.00 59.98 59.41 1x3a h ARG 78 Cb 0.52 0.09 -0.13 0.00 -0.42 0.00 0.00 29.97 30.04 1x3a h ARG 78 CO 0.03 -0.28 -0.38 -0.91 -1.51 0.00 0.00 179.97 176.92 1x3a h ASN 79 N -0.43 -1.34 -0.60 -3.80 2.35 -1.49 0.17 115.58 110.45 1x3a h ASN 79 Ca -0.01 0.26 0.12 0.00 -0.55 0.00 0.00 56.30 56.12 1x3a h ASN 79 Cb 0.41 0.66 -0.11 0.00 0.05 0.00 0.00 38.32 39.33 1x3a h ASN 79 CO -0.10 -0.30 -0.05 0.22 -1.65 0.00 0.00 177.43 175.54 1x3a h TYR 80 N -0.12 -0.14 -0.45 1.19 3.20 -1.31 -0.52 116.97 118.81 1x3a h TYR 80 Ca 0.25 0.05 -0.01 0.00 3.14 0.00 0.00 58.73 62.16 1x3a h TYR 80 Cb 0.56 0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.97 1x3a h TYR 80 CO -0.73 -0.20 0.23 0.74 -1.64 0.00 0.00 178.16 176.56 1x3a h PHE 81 N 0.07 0.64 -0.72 -3.82 0.04 0.52 -1.82 116.94 111.85 1x3a h PHE 81 Ca 0.30 -0.03 0.12 0.00 2.80 0.00 0.00 57.97 61.17 1x3a h PHE 81 Cb 0.48 -0.20 -0.09 0.00 2.20 0.00 0.00 35.95 38.34 1x3a h PHE 81 CO -0.40 0.51 0.30 -0.92 -0.60 0.00 0.00 178.31 177.19 1x3a h TYR 82 N 0.59 0.51 -0.30 -0.55 3.20 0.73 -0.26 116.97 120.90 1x3a h TYR 82 Ca 0.16 0.03 -0.13 0.00 3.14 0.00 0.00 58.73 61.93 1x3a h TYR 82 Cb 0.10 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.24 1x3a h TYR 82 CO -0.01 0.10 -0.34 0.00 -1.64 0.00 0.00 178.16 176.27 1x3a h ARG 83 N 0.46 0.66 0.23 1.82 2.47 -1.01 -3.21 114.38 115.81 1x3a h ARG 83 Ca 0.38 -0.31 -0.01 0.00 -1.26 0.00 0.00 59.98 58.78 1x3a h ARG 83 Cb 0.54 -0.01 0.00 0.00 -1.65 0.00 0.00 29.97 28.85 1x3a h ARG 83 CO -0.36 0.91 -0.11 0.28 0.56 0.00 0.00 179.97 181.24 1x3a h VAL 84 N 0.56 0.77 -1.05 2.04 2.07 -0.24 -2.51 116.25 117.90 1x3a h VAL 84 Ca 0.06 -0.03 0.29 0.00 0.82 0.00 0.00 66.70 67.85 1x3a h VAL 84 Cb 0.85 0.79 -0.12 0.00 -1.52 0.00 0.00 31.29 31.28 1x3a h VAL 84 CO 0.07 0.01 0.63 -1.28 0.02 0.00 0.00 177.57 177.02 1x3a h SER 85 N -0.33 0.53 -0.41 0.57 0.87 -1.19 0.38 113.55 113.97 1x3a h SER 85 Ca -0.03 0.14 -0.05 0.00 -1.23 0.00 0.00 61.79 60.62 1x3a h SER 85 Cb 0.25 0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 62.26 1x3a h SER 85 CO 0.05 -0.00 0.05 -0.07 -0.53 0.00 0.00 176.83 176.34 1x3a h LEU 86 N 0.41 0.67 -0.13 2.23 3.38 -1.48 0.26 115.31 120.64 1x3a h LEU 86 Ca 0.68 -0.27 -0.04 0.00 0.09 0.00 0.00 57.88 58.34 1x3a h LEU 86 Cb 1.57 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 42.14 1x3a h LEU 86 CO -0.46 0.77 -0.06 0.40 0.09 0.00 0.00 178.44 179.17 1x3a h ILE 87 N 0.54 1.31 -0.32 1.22 2.04 -0.13 0.22 117.51 122.39 1x3a h ILE 87 Ca 0.12 -1.09 -0.03 0.00 1.00 0.00 0.00 64.86 64.87 1x3a h ILE 87 Cb 0.39 1.76 -0.01 0.00 -0.74 0.00 0.00 36.82 38.22 1x3a h ILE 87 CO 0.01 0.31 0.08 0.11 0.00 0.00 0.00 178.15 178.67 1x3a h LYS 88 N -0.07 0.51 -0.17 2.37 1.57 -0.63 -3.11 116.57 117.05 1x3a h LYS 88 Ca 0.03 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.65 1x3a h LYS 88 Cb 0.52 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.76 1x3a h LYS 88 CO 0.02 0.57 -0.03 0.37 -0.57 0.00 0.00 179.45 179.81 1x3a h GLN 89 N 0.36 0.32 -0.95 3.15 4.15 -0.50 -3.12 115.11 118.52 1x3a h GLN 89 Ca 0.10 -0.12 0.27 0.00 0.77 0.00 0.00 58.65 59.68 1x3a h GLN 89 Cb 0.29 -0.02 -0.17 0.00 0.21 0.00 0.00 27.48 27.79 1x3a h GLN 89 CO 0.00 0.58 0.14 1.03 -1.93 0.00 0.00 178.83 178.65 1x3a h SER 90 N 0.03 -0.26 -0.89 -0.69 0.87 -0.52 -0.57 113.55 111.51 1x3a h SER 90 Ca 0.04 0.25 0.08 0.00 -1.23 0.00 0.00 61.79 60.94 1x3a h SER 90 Cb 0.46 0.40 -0.11 0.00 -0.44 0.00 0.00 62.40 62.72 1x3a h SER 90 CO 0.02 -0.31 -0.53 0.00 -0.53 0.00 0.00 176.83 175.48 1x3a n ALA 91 N -2.92 -0.57 -2.63 6.23 0.00 -1.18 -4.71 120.51 114.73 1x3a n ALA 91 Ca 0.24 0.76 -0.09 0.00 0.00 0.00 0.00 53.44 54.34 1x3a n ALA 91 Cb 0.79 -0.11 -0.07 0.00 0.00 0.00 0.00 19.45 20.05 1x3a n ALA 91 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 1x3a s GLN 92 N -5.40 0.99 -0.23 0.00 0.74 -0.22 -5.06 119.66 110.47 1x3a s GLN 92 Ca -0.11 -1.06 0.11 0.00 0.05 0.00 0.00 55.36 54.36 1x3a s GLN 92 Cb 0.10 0.36 0.45 0.00 1.10 0.00 0.00 33.01 35.01 1x3a s GLN 92 CO 0.55 -0.34 1.20 1.47 -0.55 0.00 0.00 175.29 177.62 1x3a n LEU 93 N -0.14 3.49 -0.66 3.68 -0.00 -1.26 -4.74 117.00 117.37 1x3a n LEU 93 Ca -0.11 -4.08 0.50 0.00 -0.00 0.00 0.00 56.01 52.31 1x3a n LEU 93 Cb 0.63 -0.33 0.78 0.00 -0.00 0.00 0.00 43.42 44.49 1x3a n LEU 93 CO 0.23 1.63 1.40 1.07 -0.00 0.00 0.00 177.39 181.72 1x3a n THR 94 N -0.79 -0.02 -3.60 1.47 5.66 -1.26 -4.41 114.28 111.33 1x3a n THR 94 Ca 0.28 1.45 -0.16 0.00 -3.05 0.00 0.00 64.05 62.57 1x3a n THR 94 Cb 0.85 -2.42 -0.07 0.00 -1.55 0.00 0.00 70.33 67.15 1x3a n THR 94 CO 0.00 0.00 0.00 -0.55 -3.05 0.00 0.00 175.07 171.47 1x3a s SER 95 N -3.91 -0.50 -0.13 1.09 0.15 -1.26 -5.16 113.70 103.98 1x3a s SER 95 Ca -0.05 0.49 0.02 0.00 0.70 0.00 0.00 55.95 57.11 1x3a s SER 95 Cb 0.26 0.47 0.01 0.00 -1.71 0.00 0.00 66.02 65.05 1x3a s SER 95 CO 0.85 -0.57 -0.17 -0.83 1.20 0.00 0.00 173.24 173.72 1x3a s GLY 96 N -1.29 1.17 0.47 9.45 0.00 -1.26 -5.00 107.32 110.86 1x3a s GLY 96 Ca -0.11 -0.89 0.31 0.00 0.00 0.00 0.00 44.72 44.02 1x3a s GLY 96 CO 0.07 0.20 1.92 -0.56 0.00 0.00 0.00 173.10 174.73 1x3a h PRO 97 N 7.50 0.00 -6.06 2.90 0.13 -2.01 -3.42 132.00 131.04 1x3a h PRO 97 Ca -0.33 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.27 1x3a h PRO 97 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.28 1x3a h PRO 97 CO 0.52 0.00 1.37 0.45 -0.23 0.00 0.00 178.00 180.11 1x3a s SER 98 N -5.24 5.43 0.05 1.44 0.15 -1.26 -4.86 113.70 109.42 1x3a s SER 98 Ca 0.02 0.93 -0.24 0.00 0.70 0.00 0.00 55.95 57.36 1x3a s SER 98 Cb 0.09 -2.52 -0.17 0.00 -1.71 0.00 0.00 66.02 61.71 1x3a s SER 98 CO 0.49 -2.14 1.58 0.28 1.20 0.00 0.00 173.24 174.66 1x3a h SER 99 N 14.69 -0.01 0.00 5.45 0.02 -2.06 -3.55 113.55 128.09 1x3a h SER 99 Ca -0.30 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 1x3a h SER 99 Cb 1.18 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.73 1x3a h SER 99 CO 1.12 0.15 0.00 0.61 -1.14 0.00 0.00 176.83 177.57