#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 5.46 -0.26 1.61 0.01 -1.26 -5.12 113.70 114.14 1x3a s SER 2 Ca 0.00 -0.46 -0.02 0.00 1.31 0.00 0.00 55.95 56.78 1x3a s SER 2 Cb 0.00 -0.92 0.15 0.00 0.21 0.00 0.00 66.02 65.46 1x3a s SER 2 CO 0.00 -0.48 0.45 -0.55 0.41 0.00 0.00 173.24 173.06 1x3a s SER 3 N -4.11 -0.26 0.00 2.44 0.15 -1.26 -5.03 113.70 105.64 1x3a s SER 3 Ca 0.45 0.42 0.00 0.00 0.70 0.00 0.00 55.95 57.52 1x3a s SER 3 Cb -0.07 1.44 0.00 0.00 -1.71 0.00 0.00 66.02 65.68 1x3a s SER 3 CO 0.29 -0.29 0.00 0.61 1.20 0.00 0.00 173.24 175.05 1x3a n GLY 4 N 5.38 0.00 3.79 9.45 0.00 -1.26 -5.07 105.19 117.48 1x3a n GLY 4 Ca -0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.63 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 -4.65 7.30 0.09 1.61 1.04 -1.26 -4.99 113.70 112.85 1x3a s SER 5 Ca 0.00 1.79 0.00 0.00 0.48 0.00 0.00 55.95 58.22 1x3a s SER 5 Cb 0.00 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.56 1x3a s SER 5 CO 0.00 -0.07 0.00 -0.24 0.98 0.00 0.00 173.24 173.91 1x3a n SER 6 N 0.53 1.05 0.00 7.02 2.88 -1.26 -5.06 113.62 118.77 1x3a n SER 6 Ca 0.02 0.13 0.00 0.00 -1.33 0.00 0.00 58.87 57.69 1x3a n SER 6 Cb 0.50 -0.32 0.00 0.00 -0.75 0.00 0.00 64.21 63.65 1x3a n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x3a n GLY 7 N 3.49 2.03 3.46 0.46 0.00 -1.26 -5.00 105.19 108.39 1x3a n GLY 7 Ca 0.00 -0.40 -0.44 0.00 0.00 0.00 0.00 46.02 45.18 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 1.82 -0.74 2.61 -1.04 -1.26 -4.88 114.28 110.78 1x3a n THR 8 Ca 0.00 -0.50 -0.34 0.00 -2.04 0.00 0.00 64.05 61.17 1x3a n THR 8 Cb 0.00 -0.47 0.14 0.00 -1.82 0.00 0.00 70.33 68.18 1x3a n THR 8 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 1x3a n ASN 9 N 1.56 -2.54 -3.52 8.00 3.02 -1.26 -4.72 115.26 115.81 1x3a n ASN 9 Ca 0.13 -0.08 -0.38 0.00 -0.03 0.00 0.00 54.58 54.22 1x3a n ASN 9 Cb 0.33 -0.87 -0.02 0.00 -0.61 0.00 0.00 39.78 38.60 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1x3a n ASP 10 N -0.60 4.76 -0.05 6.41 9.92 -1.26 -4.30 116.55 131.43 1x3a n ASP 10 Ca 0.00 -2.65 0.01 0.00 -0.53 0.00 0.00 54.79 51.62 1x3a n ASP 10 Cb 0.65 -1.40 -0.15 0.00 -0.64 0.00 0.00 41.12 39.58 1x3a n ASP 10 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1x3a n GLU 11 N 5.46 0.80 0.24 -1.24 0.28 -1.26 -3.95 120.64 120.97 1x3a n GLU 11 Ca 0.56 -0.10 0.09 0.00 -0.16 0.00 0.00 57.16 57.55 1x3a n GLU 11 Cb 0.31 -1.46 0.61 0.00 1.43 0.00 0.00 31.44 32.33 1x3a n GLU 11 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 177.13 178.02 1x3a h GLU 12 N 0.00 0.00 0.10 3.44 4.11 -1.94 -2.82 114.58 117.46 1x3a h GLU 12 Ca -0.23 0.00 -0.33 0.00 0.07 0.00 0.00 59.36 58.87 1x3a h GLU 12 Cb 1.46 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.69 1x3a h GLU 12 CO 0.01 0.16 -1.80 0.00 0.07 0.00 0.00 179.01 177.45 1x3a h THR 13 N 0.00 0.83 -1.08 -1.06 1.03 -1.93 -3.37 112.91 107.34 1x3a h THR 13 Ca -0.00 -2.55 0.41 0.00 -0.01 0.00 0.00 66.41 64.26 1x3a h THR 13 Cb 0.33 2.56 -0.16 0.00 -1.07 0.00 0.00 68.15 69.81 1x3a h THR 13 CO 0.02 0.78 0.62 0.40 -0.01 0.00 0.00 175.52 177.32 1x3a h ILE 14 N 0.06 0.07 -0.20 0.00 2.04 -1.62 1.06 117.51 118.91 1x3a h ILE 14 Ca -0.34 -0.02 -0.21 0.00 1.00 0.00 0.00 64.86 65.29 1x3a h ILE 14 Cb 2.03 -0.01 0.01 0.00 -0.74 0.00 0.00 36.82 38.11 1x3a h ILE 14 CO 0.11 0.01 -0.68 -0.61 0.00 0.00 0.00 178.15 176.98 1x3a h GLN 15 N 0.07 0.81 -0.78 2.37 -0.00 -1.71 -2.82 115.11 113.05 1x3a h GLN 15 Ca 0.83 -0.61 0.06 0.00 -0.00 0.00 0.00 58.65 58.94 1x3a h GLN 15 Cb 2.25 0.11 -0.05 0.00 0.00 0.00 0.00 27.48 29.79 1x3a h GLN 15 CO -0.67 1.22 0.51 1.96 0.00 0.00 0.00 178.83 181.85 1x3a h GLN 16 N 0.56 0.82 -0.06 1.69 1.08 0.97 -2.22 115.11 117.95 1x3a h GLN 16 Ca -0.03 -0.05 -0.03 0.00 -1.45 0.00 0.00 58.65 57.09 1x3a h GLN 16 Cb 1.30 -0.19 -0.00 0.00 -0.05 0.00 0.00 27.48 28.55 1x3a h GLN 16 CO 0.14 0.54 -0.09 1.96 -0.95 0.00 0.00 178.83 180.44 1x3a h GLN 17 N 0.85 0.17 0.00 1.46 4.20 -1.24 -2.92 115.11 117.62 1x3a h GLN 17 Ca 0.33 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.94 1x3a h GLN 17 Cb 0.23 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.02 1x3a h GLN 17 CO -0.11 0.66 0.08 0.82 -0.67 0.00 0.00 178.83 179.60 1x3a h ILE 18 N -0.30 0.00 0.22 2.54 2.04 -1.19 -0.90 117.51 119.93 1x3a h ILE 18 Ca 0.01 0.00 -0.34 0.00 1.00 0.00 0.00 64.86 65.53 1x3a h ILE 18 Cb 0.64 0.63 0.03 0.00 -0.74 0.00 0.00 36.82 37.37 1x3a h ILE 18 CO 0.02 0.00 -1.56 -0.07 0.00 0.00 0.00 178.15 176.54 1x3a h LEU 19 N 0.00 0.74 -1.91 1.44 3.38 -1.23 -3.30 115.31 114.43 1x3a h LEU 19 Ca 0.00 -0.93 0.15 0.00 0.09 0.00 0.00 57.88 57.19 1x3a h LEU 19 Cb 0.15 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 1x3a h LEU 19 CO 0.00 1.73 0.39 0.00 0.09 0.00 0.00 178.44 180.65 1x3a h ALA 20 N 0.13 2.40 -0.59 1.53 0.00 -1.05 -0.86 119.26 120.82 1x3a h ALA 20 Ca -0.29 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.59 1x3a h ALA 20 Cb 2.12 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 19.90 1x3a h ALA 20 CO 0.23 -0.55 0.29 -0.07 0.00 0.00 0.00 179.25 179.14 1x3a h LEU 21 N 0.09 0.76 -1.44 0.00 3.38 -1.63 -2.46 115.31 114.02 1x3a h LEU 21 Ca 0.26 -0.13 0.08 0.00 0.09 0.00 0.00 57.88 58.19 1x3a h LEU 21 Cb 0.93 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 41.44 1x3a h LEU 21 CO -0.02 0.68 0.46 0.28 0.09 0.00 0.00 178.44 179.92 1x3a h SER 22 N 0.80 0.58 0.00 -0.43 0.02 -1.30 0.24 113.55 113.46 1x3a h SER 22 Ca 0.20 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.16 1x3a h SER 22 Cb 0.11 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 62.53 1x3a h SER 22 CO -0.03 0.36 0.00 0.00 -1.14 0.00 0.00 176.83 176.03 1x3a n ALA 23 N -2.47 2.47 -2.58 3.77 0.00 -0.93 -4.68 120.51 116.10 1x3a n ALA 23 Ca 0.11 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.32 1x3a n ALA 23 Cb 0.28 -1.00 -0.13 0.00 0.00 0.00 0.00 19.45 18.60 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 -1.01 2.04 -0.09 0.00 2.15 0.84 -5.03 116.67 115.57 1x3a s ASP 24 Ca 0.00 -0.50 0.09 0.00 0.43 0.00 0.00 52.55 52.57 1x3a s ASP 24 Cb 0.00 -0.15 -0.13 0.00 -0.30 0.00 0.00 42.92 42.34 1x3a s ASP 24 CO 0.00 0.08 0.06 2.29 -0.17 0.00 0.00 175.17 177.44 1x3a n LYS 25 N 1.81 2.05 0.26 4.34 2.85 -1.26 -4.51 118.16 123.70 1x3a n LYS 25 Ca -0.18 -0.02 0.13 0.00 -1.05 0.00 0.00 58.31 57.19 1x3a n LYS 25 Cb 0.54 -1.26 0.78 0.00 -0.65 0.00 0.00 35.03 34.44 1x3a n LYS 25 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1x3a h ARG 26 N 0.00 0.00 -0.27 -1.58 -0.00 -1.96 -1.82 114.38 108.75 1x3a h ARG 26 Ca -0.24 0.00 -0.13 0.00 -0.50 0.00 0.00 59.98 59.12 1x3a h ARG 26 Cb 1.46 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 31.43 1x3a h ARG 26 CO 0.01 0.00 -0.32 -2.95 0.00 0.00 0.00 179.97 176.71 1x3a h ASN 27 N 0.00 0.75 -0.40 7.04 7.08 -1.90 0.14 115.58 128.29 1x3a h ASN 27 Ca 0.02 -0.49 0.00 0.00 -3.08 0.00 0.00 56.30 52.75 1x3a h ASN 27 Cb 0.10 -0.21 -0.02 0.00 -2.08 0.00 0.00 38.32 36.11 1x3a h ASN 27 CO -0.00 1.09 0.25 -0.26 -2.08 0.00 0.00 177.43 176.44 1x3a h PHE 28 N 0.43 0.52 0.12 4.14 0.04 -1.58 -2.89 116.94 117.72 1x3a h PHE 28 Ca 0.04 0.01 -0.24 0.00 2.80 0.00 0.00 57.97 60.58 1x3a h PHE 28 Cb 0.90 -0.17 0.01 0.00 2.20 0.00 0.00 35.95 38.89 1x3a h PHE 28 CO 0.08 0.34 -1.15 -0.07 -0.60 0.00 0.00 178.31 176.90 1x3a h LEU 29 N 0.56 0.41 -9.76 1.54 3.38 -1.42 -3.43 115.31 106.58 1x3a h LEU 29 Ca 0.15 -0.89 -0.56 0.00 0.09 0.00 0.00 57.88 56.67 1x3a h LEU 29 Cb -0.04 -0.13 0.10 0.00 0.09 0.00 0.00 40.66 40.68 1x3a h LEU 29 CO -0.03 1.52 0.66 -1.14 0.09 0.00 0.00 178.44 179.54 1x3a n ARG 30 N -4.02 2.33 -4.18 1.13 0.63 0.48 -5.01 116.66 108.02 1x3a n ARG 30 Ca -0.20 0.82 -0.18 0.00 -0.92 0.00 0.00 57.85 57.37 1x3a n ARG 30 Cb 0.86 -2.49 -0.12 0.00 0.45 0.00 0.00 32.46 31.16 1x3a n ARG 30 CO 0.00 0.00 0.00 0.16 -2.51 0.00 0.00 177.63 175.28 1x3a s ASP 31 N 0.02 1.64 0.62 6.15 -4.77 -1.26 -4.77 116.67 114.29 1x3a s ASP 31 Ca 0.59 -0.60 -0.16 0.00 -3.30 0.00 0.00 52.55 49.08 1x3a s ASP 31 Cb -0.55 -0.05 -0.02 0.00 -1.09 0.00 0.00 42.92 41.21 1x3a s ASP 31 CO 0.57 -0.07 1.12 -2.16 0.70 0.00 0.00 175.17 175.33 1x3a s PRO 32 N -1.67 2.98 0.31 2.11 0.04 -1.26 -5.05 135.00 132.47 1x3a s PRO 32 Ca -0.02 1.47 -0.05 0.00 0.04 0.00 0.00 61.00 62.43 1x3a s PRO 32 Cb -0.10 -1.97 0.08 0.00 0.04 0.00 0.00 34.50 32.55 1x3a s PRO 32 CO 0.02 -1.12 0.28 -0.35 0.04 0.00 0.00 177.00 175.87 1x3a n PRO 33 N -2.05 -1.56 -0.07 0.56 -0.04 -1.26 -5.02 135.00 125.56 1x3a n PRO 33 Ca 0.11 -0.44 -0.22 0.00 -0.04 0.00 0.00 63.50 62.90 1x3a n PRO 33 Cb 0.52 -0.42 -0.12 0.00 -0.04 0.00 0.00 33.50 33.44 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 -3.48 0.87 -0.32 0.55 0.00 -1.26 -4.28 120.51 112.59 1x3a n ALA 34 Ca -0.05 -0.59 0.21 0.00 0.00 0.00 0.00 53.44 53.01 1x3a n ALA 34 Cb 0.15 -0.54 0.42 0.00 0.00 0.00 0.00 19.45 19.48 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 -0.14 1.83 -4.87 0.00 0.00 -2.06 -3.38 103.07 94.45 1x3a h GLY 35 Ca -0.41 -0.12 -0.54 0.00 0.00 0.00 0.00 47.33 46.25 1x3a h GLY 35 CO -0.11 -0.52 0.87 0.54 0.00 0.00 0.00 176.54 177.32 1x3a s VAL 36 N -5.75 3.54 -1.20 4.60 0.11 -1.26 -4.94 120.40 115.50 1x3a s VAL 36 Ca -0.11 0.95 -0.15 0.00 -2.93 0.00 0.00 61.98 59.74 1x3a s VAL 36 Cb 0.30 -3.61 0.14 0.00 -1.53 0.00 0.00 36.38 31.68 1x3a s VAL 36 CO 0.78 -0.00 1.48 -1.10 -3.33 0.00 0.00 175.10 172.93 1x3a s GLN 37 N 2.42 4.01 -0.95 1.54 -0.21 -1.26 -4.91 119.66 120.30 1x3a s GLN 37 Ca 0.66 -2.34 -0.06 0.00 0.02 0.00 0.00 55.36 53.64 1x3a s GLN 37 Cb -0.33 -5.17 0.24 0.00 1.00 0.00 0.00 33.01 28.74 1x3a s GLN 37 CO 0.28 -1.90 0.89 0.12 -2.12 0.00 0.00 175.29 172.56 1x3a s PHE 38 N 2.39 4.00 -0.99 0.91 5.36 -1.26 -5.00 117.98 123.39 1x3a s PHE 38 Ca 0.45 -2.74 -0.24 0.00 -0.96 0.00 0.00 56.93 53.44 1x3a s PHE 38 Cb -0.01 -3.56 -0.02 0.00 -0.34 0.00 0.00 43.02 39.09 1x3a s PHE 38 CO 0.01 -0.86 1.82 -0.80 -1.46 0.00 0.00 175.22 173.93 1x3a s ASN 39 N 0.81 5.52 -0.18 6.13 -0.87 -1.26 -4.94 114.94 120.15 1x3a s ASN 39 Ca 0.27 -1.09 -0.08 0.00 -1.57 0.00 0.00 52.86 50.39 1x3a s ASN 39 Cb -0.10 -2.57 -0.04 0.00 -0.02 0.00 0.00 41.25 38.52 1x3a s ASN 39 CO -0.09 -2.43 0.08 0.12 -2.57 0.00 0.00 177.10 172.21 1x3a s PHE 40 N 8.76 3.32 -0.39 2.20 2.19 -1.26 -5.07 117.98 127.72 1x3a s PHE 40 Ca 0.64 0.18 -0.07 0.00 0.33 0.00 0.00 56.93 58.01 1x3a s PHE 40 Cb -0.04 -2.07 0.07 0.00 -1.31 0.00 0.00 43.02 39.67 1x3a s PHE 40 CO -0.00 0.26 0.20 -0.51 1.83 0.00 0.00 175.22 176.99 1x3a s ASP 41 N 0.18 5.45 0.00 6.13 1.01 -1.26 -5.01 116.67 123.17 1x3a s ASP 41 Ca 0.06 -1.49 0.00 0.00 0.71 0.00 0.00 52.55 51.82 1x3a s ASP 41 Cb -0.12 -1.92 0.00 0.00 1.01 0.00 0.00 42.92 41.90 1x3a s ASP 41 CO -0.00 -0.47 0.74 0.33 0.21 0.00 0.00 175.17 175.98 1x3a n PHE 42 N 4.82 0.00 -0.44 4.23 7.35 -1.26 -0.28 117.46 131.87 1x3a n PHE 42 Ca -0.10 0.00 0.35 0.00 -0.76 0.00 0.00 57.45 56.94 1x3a n PHE 42 Cb 0.43 -0.24 0.55 0.00 0.35 0.00 0.00 39.48 40.57 1x3a n PHE 42 CO 0.00 0.00 0.00 -0.40 -0.76 0.00 0.00 176.76 175.60 1x3a n ASP 43 N -1.49 0.07 -0.04 -2.13 5.68 -1.26 0.25 116.55 117.62 1x3a n ASP 43 Ca 0.00 0.84 -0.13 0.00 -0.50 0.00 0.00 54.79 55.01 1x3a n ASP 43 Cb 0.00 -0.42 -0.11 0.00 -1.14 0.00 0.00 41.12 39.45 1x3a n ASP 43 CO 0.00 0.00 0.00 1.56 -1.33 0.00 0.00 177.20 177.43 1x3a h GLN 44 N 0.00 -0.02 -0.56 0.11 1.08 -1.75 -3.30 115.11 110.67 1x3a h GLN 44 Ca 0.67 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.87 1x3a h GLN 44 Cb 2.46 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 29.89 1x3a h GLN 44 CO -0.15 0.73 0.00 -1.33 -0.95 0.00 0.00 178.83 177.13 1x3a n MET 45 N -4.71 2.57 0.22 1.46 2.81 0.47 -4.34 117.12 115.60 1x3a n MET 45 Ca -0.09 -1.84 -0.11 0.00 -1.81 0.00 0.00 57.70 53.86 1x3a n MET 45 Cb 0.37 -1.58 -0.06 0.00 -0.71 0.00 0.00 33.22 31.25 1x3a n MET 45 CO 0.00 0.00 0.00 -0.92 1.51 0.00 0.00 175.97 176.56 1x3a h TYR 46 N 2.75 -0.56 -0.23 2.03 3.20 0.33 -3.14 116.97 121.35 1x3a h TYR 46 Ca 0.00 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.76 1x3a h TYR 46 Cb 0.91 0.19 -0.00 0.00 1.54 0.00 0.00 36.73 39.36 1x3a h TYR 46 CO 0.45 -0.29 -0.22 -1.00 -1.64 0.00 0.00 178.16 175.46 1x3a h PRO 47 N -1.10 0.56 -0.31 1.82 0.13 -1.77 -3.02 132.00 128.31 1x3a h PRO 47 Ca -0.06 -0.29 0.09 0.00 -0.87 0.00 0.00 66.00 64.87 1x3a h PRO 47 Cb 0.53 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.66 1x3a h PRO 47 CO 0.10 0.88 0.46 0.28 -0.23 0.00 0.00 178.00 179.49 1x3a h VAL 48 N 0.25 0.24 0.00 1.56 2.07 -1.76 0.64 116.25 119.26 1x3a h VAL 48 Ca 0.04 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.44 1x3a h VAL 48 Cb 0.78 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 31.14 1x3a h VAL 48 CO 0.06 0.00 -0.55 0.00 0.02 0.00 0.00 177.57 177.10 1x3a h ALA 49 N 1.37 0.72 -0.56 1.67 0.00 -1.47 -3.22 119.26 117.77 1x3a h ALA 49 Ca 0.15 -0.50 0.01 0.00 0.00 0.00 0.00 54.91 54.58 1x3a h ALA 49 Cb 1.07 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.74 1x3a h ALA 49 CO -0.00 0.68 0.37 -0.07 0.00 0.00 0.00 179.25 180.23 1x3a h LEU 50 N 0.00 0.61 -1.00 0.00 3.38 0.22 -1.10 115.31 117.42 1x3a h LEU 50 Ca -0.01 -0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 1x3a h LEU 50 Cb 1.30 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.89 1x3a h LEU 50 CO 0.07 0.44 -0.49 0.58 0.09 0.00 0.00 178.44 179.13 1x3a h VAL 51 N 0.72 1.33 0.00 1.22 2.07 -1.61 -2.66 116.25 117.32 1x3a h VAL 51 Ca 0.21 -1.70 -0.00 0.00 0.82 0.00 0.00 66.70 66.03 1x3a h VAL 51 Cb -0.03 1.92 -0.00 0.00 -1.52 0.00 0.00 31.29 31.67 1x3a h VAL 51 CO -0.05 0.48 -0.02 0.24 0.02 0.00 0.00 177.57 178.24 1x3a h MET 52 N 0.00 0.00 0.20 1.57 2.86 -1.33 -3.19 114.93 115.04 1x3a h MET 52 Ca -0.00 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 1x3a h MET 52 Cb 0.88 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.55 1x3a h MET 52 CO 0.06 0.02 -0.10 -0.07 1.06 0.00 0.00 176.91 177.89 1x3a h LEU 53 N 0.00 -0.23 -0.77 1.22 3.38 -1.05 -2.09 115.31 115.77 1x3a h LEU 53 Ca -0.00 0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.16 1x3a h LEU 53 Cb 0.90 0.06 -0.12 0.00 0.09 0.00 0.00 40.66 41.58 1x3a h LEU 53 CO 0.00 0.21 0.16 0.06 0.09 0.00 0.00 178.44 178.96 1x3a h GLN 54 N -1.02 0.22 -0.58 1.13 -0.00 -1.64 0.98 115.11 114.20 1x3a h GLN 54 Ca -0.03 -0.01 -0.09 0.00 -0.00 0.00 0.00 58.65 58.52 1x3a h GLN 54 Cb 0.21 -0.05 -0.02 0.00 -0.00 0.00 0.00 27.48 27.62 1x3a h GLN 54 CO 0.05 0.14 0.00 1.05 -0.00 0.00 0.00 178.83 180.07 1x3a h GLU 55 N 0.22 1.03 -4.34 0.06 4.11 -1.67 -3.38 114.58 110.61 1x3a h GLU 55 Ca 0.44 -0.33 -0.71 0.00 0.07 0.00 0.00 59.36 58.83 1x3a h GLU 55 Cb 0.80 -0.09 -0.32 0.00 0.50 0.00 0.00 28.75 29.64 1x3a h GLU 55 CO -0.57 1.01 -0.45 -0.51 0.07 0.00 0.00 179.01 178.57 1x3a s ASP 56 N -6.52 5.53 0.30 3.06 1.01 0.34 -4.94 116.67 115.44 1x3a s ASP 56 Ca -0.12 -2.00 0.00 0.00 0.71 0.00 0.00 52.55 51.14 1x3a s ASP 56 Cb 0.13 -1.94 0.46 0.00 1.01 0.00 0.00 42.92 42.58 1x3a s ASP 56 CO 0.85 -0.62 1.85 1.05 0.21 0.00 0.00 175.17 178.51 1x3a h GLU 57 N 8.24 0.77 -0.67 8.23 9.09 -1.74 -2.50 114.58 136.00 1x3a h GLU 57 Ca -0.17 -0.15 -0.05 0.00 0.05 0.00 0.00 59.36 59.05 1x3a h GLU 57 Cb 1.06 -0.12 -0.03 0.00 -1.65 0.00 0.00 28.75 28.01 1x3a h GLU 57 CO 0.79 0.69 0.24 -0.07 0.05 0.00 0.00 179.01 180.71 1x3a h LEU 58 N 0.75 0.94 -1.36 3.06 3.38 -1.92 0.37 115.31 120.53 1x3a h LEU 58 Ca 0.17 -0.15 -0.06 0.00 0.09 0.00 0.00 57.88 57.92 1x3a h LEU 58 Cb 0.26 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1x3a h LEU 58 CO -0.00 0.86 -0.30 0.25 0.09 0.00 0.00 178.44 179.33 1x3a h LEU 59 N 0.99 0.00 0.00 1.67 5.85 -1.73 -2.47 115.31 119.62 1x3a h LEU 59 Ca 0.22 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.94 1x3a h LEU 59 Cb 0.24 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.27 1x3a h LEU 59 CO -0.01 0.30 -0.20 0.77 -0.34 0.00 0.00 178.44 178.96 1x3a h SER 60 N 0.00 0.00 -1.38 1.25 4.64 -1.10 -2.92 113.55 114.04 1x3a h SER 60 Ca -0.00 0.00 0.44 0.00 -0.47 0.00 0.00 61.79 61.75 1x3a h SER 60 Cb 0.62 0.00 -0.11 0.00 -0.31 0.00 0.00 62.40 62.60 1x3a h SER 60 CO 0.04 0.32 0.91 0.11 -0.87 0.00 0.00 176.83 177.35 1x3a h LYS 61 N -0.45 0.09 0.08 4.77 1.57 -0.40 -0.59 116.57 121.63 1x3a h LYS 61 Ca 0.00 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1x3a h LYS 61 Cb 0.20 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.49 1x3a h LYS 61 CO 0.00 0.06 -0.04 0.52 -0.57 0.00 0.00 179.45 179.42 1x3a h MET 62 N 0.09 -0.10 -0.94 3.15 2.86 -1.61 -3.18 114.93 115.20 1x3a h MET 62 Ca 0.80 0.01 0.25 0.00 -2.06 0.00 0.00 59.70 58.70 1x3a h MET 62 Cb 2.64 0.02 -0.18 0.00 0.06 0.00 0.00 31.60 34.14 1x3a h MET 62 CO -0.33 -0.07 -0.01 -2.13 1.06 0.00 0.00 176.91 175.43 1x3a n ARG 63 N -3.74 -0.08 -0.10 1.72 0.63 -0.57 0.13 116.66 114.66 1x3a n ARG 63 Ca -0.01 1.41 -0.06 0.00 -0.92 0.00 0.00 57.85 58.27 1x3a n ARG 63 Cb 0.04 -2.23 0.01 0.00 0.45 0.00 0.00 32.46 30.74 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 0.19 -0.00 -0.14 3.57 -1.28 0.65 116.94 119.93 1x3a h PHE 64 Ca 0.55 0.02 0.00 0.00 3.53 0.00 0.00 57.97 62.07 1x3a h PHE 64 Cb 1.11 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.82 1x3a h PHE 64 CO -0.51 0.07 -0.09 0.00 -2.23 0.00 0.00 178.31 175.56 1x3a n ALA 65 N -2.35 2.57 -0.46 2.41 0.00 0.28 -3.19 120.51 119.77 1x3a n ALA 65 Ca 0.01 -0.16 0.06 0.00 0.00 0.00 0.00 53.44 53.36 1x3a n ALA 65 Cb 0.13 -1.41 0.17 0.00 0.00 0.00 0.00 19.45 18.34 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 -1.44 3.09 -3.64 0.00 4.77 0.35 -4.57 117.00 115.55 1x3a n LEU 66 Ca 0.08 -2.37 -0.05 0.00 -0.03 0.00 0.00 56.01 53.64 1x3a n LEU 66 Cb 0.32 -0.31 -0.07 0.00 -2.33 0.00 0.00 43.42 41.03 1x3a n LEU 66 CO 0.28 0.69 0.56 -0.69 -1.33 0.00 0.00 177.39 176.89 1x3a s VAL 67 N -1.66 0.00 -2.00 4.08 1.01 0.21 -1.09 120.40 120.95 1x3a s VAL 67 Ca 0.27 0.00 0.15 0.00 0.00 0.00 0.00 61.98 62.40 1x3a s VAL 67 Cb 0.18 -1.00 0.44 0.00 0.00 0.00 0.00 36.38 36.00 1x3a s VAL 67 CO 0.11 0.00 1.34 -0.81 0.00 0.00 0.00 175.10 175.74 1x3a n PRO 68 N 3.76 0.49 -0.17 2.72 -0.04 -1.26 -4.51 135.00 135.98 1x3a n PRO 68 Ca -0.18 0.00 0.10 0.00 -0.04 0.00 0.00 63.50 63.38 1x3a n PRO 68 Cb 0.58 -1.50 0.19 0.00 -0.04 0.00 0.00 33.50 32.74 1x3a n PRO 68 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1x3a n LYS 69 N -1.00 -0.04 0.00 0.54 0.00 -1.26 -3.13 118.16 113.28 1x3a n LYS 69 Ca 0.12 0.74 0.00 0.00 0.00 0.00 0.00 58.31 59.17 1x3a n LYS 69 Cb 0.05 -1.22 0.00 0.00 0.00 0.00 0.00 35.03 33.86 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 -4.47 0.00 -4.48 3.14 4.77 -0.25 -4.99 117.00 110.72 1x3a n LEU 70 Ca 0.14 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.89 1x3a n LEU 70 Cb 0.47 -0.28 -0.10 0.00 -2.33 0.00 0.00 43.42 41.17 1x3a n LEU 70 CO -0.03 -0.48 -0.26 0.68 -1.33 0.00 0.00 177.39 175.98 1x3a s VAL 71 N -0.96 1.10 0.29 4.08 -7.23 -1.18 -4.99 120.40 111.51 1x3a s VAL 71 Ca 0.00 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 57.88 1x3a s VAL 71 Cb 0.00 -2.69 -0.10 0.00 0.56 0.00 0.00 36.38 34.16 1x3a s VAL 71 CO 0.00 0.00 1.17 -0.54 -0.31 0.00 0.00 175.10 175.42 1x3a s LYS 72 N -3.85 4.54 0.32 4.82 1.02 -1.26 -4.07 119.74 121.26 1x3a s LYS 72 Ca 0.33 1.94 0.20 0.00 0.02 0.00 0.00 55.97 58.46 1x3a s LYS 72 Cb 0.07 -3.15 1.16 0.00 -0.52 0.00 0.00 37.83 35.39 1x3a s LYS 72 CO 0.15 0.07 1.32 -1.91 -0.92 0.00 0.00 175.35 174.06 1x3a n GLU 73 N 1.11 -0.05 0.24 1.68 2.13 -1.26 -0.33 120.64 124.17 1x3a n GLU 73 Ca -0.01 1.13 -0.10 0.00 0.66 0.00 0.00 57.16 58.85 1x3a n GLU 73 Cb 0.44 -2.07 -0.05 0.00 0.27 0.00 0.00 31.44 30.03 1x3a n GLU 73 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1x3a h GLU 74 N 0.00 -0.60 -0.55 5.31 4.81 -1.99 -2.57 114.58 118.99 1x3a h GLU 74 Ca 0.72 0.04 0.11 0.00 -0.13 0.00 0.00 59.36 60.10 1x3a h GLU 74 Cb 1.99 0.14 -0.10 0.00 0.63 0.00 0.00 28.75 31.40 1x3a h GLU 74 CO -0.59 -0.40 -0.15 0.28 -0.73 0.00 0.00 179.01 177.43 1x3a h VAL 75 N -0.78 0.44 -0.58 0.32 2.07 -1.04 -0.71 116.25 115.97 1x3a h VAL 75 Ca -0.06 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.58 1x3a h VAL 75 Cb 0.48 0.44 -0.11 0.00 -1.52 0.00 0.00 31.29 30.58 1x3a h VAL 75 CO 0.10 0.00 -0.08 0.15 0.02 0.00 0.00 177.57 177.76 1x3a h PHE 76 N -0.01 -0.19 0.00 1.57 3.04 -1.07 0.78 116.94 121.06 1x3a h PHE 76 Ca 0.26 0.05 0.00 0.00 3.98 0.00 0.00 57.97 62.26 1x3a h PHE 76 Cb 0.41 0.18 0.00 0.00 2.56 0.00 0.00 35.95 39.10 1x3a h PHE 76 CO -0.46 -0.21 0.00 -1.49 -2.02 0.00 0.00 178.31 174.12 1x3a h TRP 77 N 0.05 0.00 0.00 0.41 -0.00 -0.74 -1.77 115.95 113.90 1x3a h TRP 77 Ca 0.29 0.00 -0.02 0.00 -0.00 0.00 0.00 58.89 59.17 1x3a h TRP 77 Cb 0.46 0.00 -0.00 0.00 -0.00 0.00 0.00 29.16 29.61 1x3a h TRP 77 CO -0.43 0.00 -0.16 -0.09 -0.00 0.00 0.00 178.44 177.76 1x3a h ARG 78 N 0.00 0.00 -0.51 0.49 1.12 0.15 -3.18 114.38 112.44 1x3a h ARG 78 Ca 0.00 0.00 -0.00 0.00 -1.11 0.00 0.00 59.98 58.87 1x3a h ARG 78 Cb 0.29 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 30.23 1x3a h ARG 78 CO 0.00 0.30 0.31 -2.95 -3.11 0.00 0.00 179.97 174.52 1x3a h ASN 79 N -1.00 0.62 0.28 -3.80 7.08 -1.02 -1.27 115.58 116.48 1x3a h ASN 79 Ca -0.02 -0.05 0.00 0.00 -3.08 0.00 0.00 56.30 53.14 1x3a h ASN 79 Cb 0.39 -0.16 -0.04 0.00 -2.08 0.00 0.00 38.32 36.44 1x3a h ASN 79 CO -0.01 0.49 -0.52 0.22 -2.08 0.00 0.00 177.43 175.53 1x3a h TYR 80 N 0.69 -1.48 -0.12 4.14 3.20 -1.49 -2.76 116.97 119.14 1x3a h TYR 80 Ca 0.18 0.03 0.04 0.00 3.14 0.00 0.00 58.73 62.12 1x3a h TYR 80 Cb -0.02 0.61 -0.04 0.00 1.54 0.00 0.00 36.73 38.82 1x3a h TYR 80 CO -0.03 -0.63 -0.10 0.74 -1.64 0.00 0.00 178.16 176.50 1x3a h PHE 81 N -0.87 -0.25 -0.73 -3.82 0.04 -1.52 -2.66 116.94 107.13 1x3a h PHE 81 Ca -0.03 0.02 0.09 0.00 2.80 0.00 0.00 57.97 60.85 1x3a h PHE 81 Cb 0.81 0.13 -0.10 0.00 2.20 0.00 0.00 35.95 38.99 1x3a h PHE 81 CO -0.37 -0.16 -0.36 0.98 -0.60 0.00 0.00 178.31 177.81 1x3a n TYR 82 N -5.25 -0.15 -0.27 -0.55 9.36 -0.49 0.17 117.16 119.99 1x3a n TYR 82 Ca -0.03 0.91 -0.06 0.00 3.32 0.00 0.00 57.90 62.03 1x3a n TYR 82 Cb 0.17 -0.67 0.06 0.00 -0.63 0.00 0.00 39.34 38.27 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 1.08 0.47 2.98 -0.00 -1.30 -3.07 114.38 114.54 1x3a h ARG 83 Ca 0.19 -0.17 -0.02 0.00 -0.50 0.00 0.00 59.98 59.48 1x3a h ARG 83 Cb 0.37 -0.19 -0.01 0.00 0.00 0.00 0.00 29.97 30.14 1x3a h ARG 83 CO -0.71 0.86 -0.38 0.28 0.00 0.00 0.00 179.97 180.02 1x3a h VAL 84 N 1.05 0.00 -1.06 2.04 2.07 0.20 -2.28 116.25 118.27 1x3a h VAL 84 Ca 0.25 0.00 0.39 0.00 0.82 0.00 0.00 66.70 68.16 1x3a h VAL 84 Cb 0.15 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 29.76 1x3a h VAL 84 CO -0.03 0.00 0.61 -1.28 0.02 0.00 0.00 177.57 176.89 1x3a h SER 85 N -0.82 0.37 -0.76 0.57 0.87 -0.79 1.12 113.55 114.11 1x3a h SER 85 Ca -0.06 0.21 -0.03 0.00 -1.23 0.00 0.00 61.79 60.68 1x3a h SER 85 Cb 0.69 0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 62.82 1x3a h SER 85 CO -0.00 -0.29 0.34 -0.07 -0.53 0.00 0.00 176.83 176.28 1x3a h LEU 86 N 0.13 1.02 0.16 2.23 3.38 -1.32 0.14 115.31 121.05 1x3a h LEU 86 Ca 0.81 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 58.62 1x3a h LEU 86 Cb 2.11 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 42.60 1x3a h LEU 86 CO -0.65 0.89 -0.08 0.40 0.09 0.00 0.00 178.44 179.09 1x3a h ILE 87 N 1.08 0.95 0.07 1.22 2.04 0.17 -1.56 117.51 121.48 1x3a h ILE 87 Ca 0.26 -0.56 -0.00 0.00 1.00 0.00 0.00 64.86 65.55 1x3a h ILE 87 Cb 0.16 1.29 0.00 0.00 -0.74 0.00 0.00 36.82 37.54 1x3a h ILE 87 CO -0.03 0.13 -0.04 0.11 0.00 0.00 0.00 178.15 178.33 1x3a h LYS 88 N -0.49 -0.09 -0.44 2.37 1.57 -1.24 -2.98 116.57 115.27 1x3a h LYS 88 Ca -0.02 0.01 0.08 0.00 -1.87 0.00 0.00 60.65 58.85 1x3a h LYS 88 Cb 0.38 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.64 1x3a h LYS 88 CO 0.04 -0.01 -0.00 0.37 -0.57 0.00 0.00 179.45 179.27 1x3a h GLN 89 N -0.15 0.10 -0.89 3.15 5.75 -0.76 -2.22 115.11 120.09 1x3a h GLN 89 Ca -0.01 -0.01 0.15 0.00 -0.15 0.00 0.00 58.65 58.64 1x3a h GLN 89 Cb 0.13 -0.02 -0.15 0.00 1.07 0.00 0.00 27.48 28.50 1x3a h GLN 89 CO 0.02 0.07 -0.33 1.03 -2.65 0.00 0.00 178.83 176.97 1x3a h SER 90 N 0.11 -1.20 -0.70 -0.69 0.87 -1.12 0.28 113.55 111.09 1x3a h SER 90 Ca 0.22 0.28 0.22 0.00 -1.23 0.00 0.00 61.79 61.28 1x3a h SER 90 Cb 0.31 0.66 -0.13 0.00 -0.44 0.00 0.00 62.40 62.81 1x3a h SER 90 CO -0.36 -0.30 0.12 0.00 -0.53 0.00 0.00 176.83 175.76 1x3a n ALA 91 N -3.41 0.47 -0.08 6.23 0.00 -0.83 -0.39 120.51 122.50 1x3a n ALA 91 Ca 0.10 0.74 -0.12 0.00 0.00 0.00 0.00 53.44 54.17 1x3a n ALA 91 Cb 0.41 -0.60 -0.06 0.00 0.00 0.00 0.00 19.45 19.20 1x3a n ALA 91 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1x3a h GLN 92 N 0.00 0.00 -0.88 0.00 4.15 -0.66 -3.38 115.11 114.34 1x3a h GLN 92 Ca 0.48 0.00 0.29 0.00 0.77 0.00 0.00 58.65 60.19 1x3a h GLN 92 Cb 1.09 0.00 -0.16 0.00 0.21 0.00 0.00 27.48 28.62 1x3a h GLN 92 CO -0.62 0.46 0.19 -0.11 -1.93 0.00 0.00 178.83 176.81 1x3a n LEU 93 N -4.56 0.05 -1.59 -2.39 7.94 -0.25 0.14 117.00 116.35 1x3a n LEU 93 Ca -0.17 1.48 -0.03 0.00 -1.11 0.00 0.00 56.01 56.18 1x3a n LEU 93 Cb 0.42 -0.61 -0.00 0.00 0.53 0.00 0.00 43.42 43.77 1x3a n LEU 93 CO 0.14 -1.55 1.06 1.07 -1.11 0.00 0.00 177.39 177.00 1x3a n THR 94 N -5.17 2.17 -0.26 1.96 5.66 0.48 -4.58 114.28 114.54 1x3a n THR 94 Ca 0.25 -0.74 0.00 0.00 -3.05 0.00 0.00 64.05 60.52 1x3a n THR 94 Cb 0.84 -1.50 0.07 0.00 -1.55 0.00 0.00 70.33 68.20 1x3a n THR 94 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1x3a h SER 95 N 1.17 -0.86 0.00 1.09 0.02 0.99 -3.47 113.55 112.48 1x3a h SER 95 Ca 0.06 0.24 0.00 0.00 -0.84 0.00 0.00 61.79 61.24 1x3a h SER 95 Cb 1.01 0.52 0.00 0.00 0.14 0.00 0.00 62.40 64.07 1x3a h SER 95 CO 0.13 -0.27 0.00 0.61 -1.14 0.00 0.00 176.83 176.16 1x3a n GLY 96 N -1.49 -1.69 3.74 -3.77 0.00 -1.26 -5.11 105.19 95.60 1x3a n GLY 96 Ca 0.09 0.58 -0.41 0.00 0.00 0.00 0.00 46.02 46.28 1x3a n GLY 96 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x3a s PRO 97 N 0.00 4.40 -0.21 1.61 0.04 -1.26 -5.02 135.00 134.56 1x3a s PRO 97 Ca 0.00 2.05 -0.06 0.00 0.04 0.00 0.00 61.00 63.02 1x3a s PRO 97 Cb 0.00 -3.19 -0.03 0.00 0.04 0.00 0.00 34.50 31.33 1x3a s PRO 97 CO 0.00 -0.21 0.03 -1.12 0.04 0.00 0.00 177.00 175.74 1x3a s SER 98 N 0.19 5.05 0.08 6.66 0.01 -1.26 -5.10 113.70 119.34 1x3a s SER 98 Ca 0.55 -0.16 0.03 0.00 1.31 0.00 0.00 55.95 57.69 1x3a s SER 98 Cb -0.36 -1.88 -0.03 0.00 0.21 0.00 0.00 66.02 63.96 1x3a s SER 98 CO 0.40 0.05 -0.09 -0.44 0.41 0.00 0.00 173.24 173.57 1x3a s SER 99 N 1.07 1.28 0.00 2.44 0.01 -1.26 -5.28 113.70 111.95 1x3a s SER 99 Ca 0.03 -0.77 0.00 0.00 1.31 0.00 0.00 55.95 56.52 1x3a s SER 99 Cb -0.14 0.02 0.00 0.00 0.21 0.00 0.00 66.02 66.11 1x3a s SER 99 CO 0.02 -0.27 0.00 0.61 0.41 0.00 0.00 173.24 174.02