#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 5.63 -1.61 1.61 0.15 -1.26 -4.53 113.70 113.69 1x3a s SER 2 Ca 0.00 -0.37 -0.11 0.00 0.70 0.00 0.00 55.95 56.16 1x3a s SER 2 Cb 0.00 -0.98 0.10 0.00 -1.71 0.00 0.00 66.02 63.43 1x3a s SER 2 CO 0.00 -0.50 0.59 -1.20 1.20 0.00 0.00 173.24 173.33 1x3a n SER 3 N -1.60 -1.91 -4.06 5.45 7.64 -1.26 -4.91 113.62 112.97 1x3a n SER 3 Ca 0.01 -1.05 -0.34 0.00 1.01 0.00 0.00 58.87 58.51 1x3a n SER 3 Cb 0.59 -2.67 -0.13 0.00 -1.01 0.00 0.00 64.21 60.99 1x3a n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1x3a s GLY 4 N -3.72 2.13 0.02 0.23 0.00 -1.26 -5.07 107.32 99.65 1x3a s GLY 4 Ca 0.45 -2.77 -0.02 0.00 0.00 0.00 0.00 44.72 42.39 1x3a s GLY 4 CO 0.93 1.01 0.01 -0.45 0.00 0.00 0.00 173.10 174.60 1x3a s SER 5 N 1.06 0.20 0.08 1.64 0.15 -1.26 -5.17 113.70 110.40 1x3a s SER 5 Ca 0.12 -0.46 -0.06 0.00 0.70 0.00 0.00 55.95 56.25 1x3a s SER 5 Cb -0.22 0.13 -0.01 0.00 -1.71 0.00 0.00 66.02 64.20 1x3a s SER 5 CO -0.05 -0.33 0.13 -0.55 1.20 0.00 0.00 173.24 173.65 1x3a s SER 6 N -1.50 0.23 0.00 5.45 0.15 -1.26 -5.14 113.70 111.63 1x3a s SER 6 Ca -0.15 -0.77 0.00 0.00 0.70 0.00 0.00 55.95 55.74 1x3a s SER 6 Cb -0.09 0.30 0.00 0.00 -1.71 0.00 0.00 66.02 64.52 1x3a s SER 6 CO -0.01 -0.70 0.00 0.61 1.20 0.00 0.00 173.24 174.35 1x3a n GLY 7 N -0.02 1.36 3.44 9.45 0.00 -1.26 -5.19 105.19 112.97 1x3a n GLY 7 Ca -0.14 0.29 -0.16 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 0.02 0.98 2.61 2.01 -1.26 -5.16 115.64 114.84 1x3a s THR 8 Ca 0.00 -0.14 -0.15 0.00 0.31 0.00 0.00 61.69 61.71 1x3a s THR 8 Cb 0.00 -0.94 -0.02 0.00 0.01 0.00 0.00 72.50 71.54 1x3a s THR 8 CO 0.00 -0.07 -0.09 -0.46 -0.69 0.00 0.00 174.62 173.31 1x3a n ASN 9 N 0.72 -3.35 -4.06 3.53 6.94 -1.26 -4.79 115.26 112.98 1x3a n ASN 9 Ca -0.19 0.23 -0.43 0.00 -0.02 0.00 0.00 54.58 54.17 1x3a n ASN 9 Cb 0.58 -1.02 0.00 0.00 -2.36 0.00 0.00 39.78 36.99 1x3a n ASN 9 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 1x3a n ASP 10 N 0.32 4.54 0.06 0.53 8.00 -1.26 -4.65 116.55 124.09 1x3a n ASP 10 Ca 0.03 -2.93 -0.23 0.00 0.71 0.00 0.00 54.79 52.38 1x3a n ASP 10 Cb 0.56 -1.64 -0.15 0.00 -0.02 0.00 0.00 41.12 39.87 1x3a n ASP 10 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1x3a h GLU 11 N 6.50 0.37 -1.29 -1.24 4.11 -1.98 -3.23 114.58 117.81 1x3a h GLU 11 Ca 0.48 -0.63 0.39 0.00 0.07 0.00 0.00 59.36 59.67 1x3a h GLU 11 Cb 0.72 0.23 -0.10 0.00 0.50 0.00 0.00 28.75 30.11 1x3a h GLU 11 CO 1.65 1.30 0.86 0.93 0.07 0.00 0.00 179.01 183.82 1x3a h GLU 12 N -0.04 0.14 0.20 1.06 5.08 -1.98 0.45 114.58 119.49 1x3a h GLU 12 Ca -0.31 -0.01 -0.34 0.00 -1.00 0.00 0.00 59.36 57.71 1x3a h GLU 12 Cb 1.98 -0.03 0.02 0.00 0.50 0.00 0.00 28.75 31.22 1x3a h GLU 12 CO 0.16 0.09 -1.58 0.00 -1.00 0.00 0.00 179.01 176.68 1x3a h THR 13 N 0.14 1.15 -1.04 1.13 1.03 -1.96 -3.34 112.91 110.03 1x3a h THR 13 Ca 0.74 -2.67 0.39 0.00 -0.01 0.00 0.00 66.41 64.86 1x3a h THR 13 Cb 2.37 2.89 -0.14 0.00 -1.07 0.00 0.00 68.15 72.20 1x3a h THR 13 CO -0.29 0.84 0.62 -0.38 -0.01 0.00 0.00 175.52 176.29 1x3a n ILE 14 N -3.62 -0.30 0.00 0.00 5.41 0.16 0.69 119.36 121.71 1x3a n ILE 14 Ca -0.19 1.69 -0.12 0.00 1.00 0.00 0.00 62.75 65.12 1x3a n ILE 14 Cb 1.08 -2.75 -0.09 0.00 -0.71 0.00 0.00 39.64 37.16 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 -0.09 -0.99 0.38 4.15 -1.66 -3.08 115.11 113.82 1x3a h GLN 15 Ca 0.76 0.01 0.22 0.00 0.77 0.00 0.00 58.65 60.40 1x3a h GLN 15 Cb 2.22 0.02 -0.19 0.00 0.21 0.00 0.00 27.48 29.75 1x3a h GLN 15 CO -0.55 0.47 -0.18 1.04 -1.93 0.00 0.00 178.83 177.68 1x3a n GLN 16 N -4.84 -0.09 0.45 1.69 1.13 0.22 -1.06 117.38 114.88 1x3a n GLN 16 Ca -0.08 1.54 -0.18 0.00 -1.94 0.00 0.00 57.00 56.34 1x3a n GLN 16 Cb 0.30 -2.33 -0.08 0.00 0.11 0.00 0.00 30.24 28.24 1x3a n GLN 16 CO 0.00 0.00 0.00 1.96 -1.44 0.00 0.00 177.06 177.58 1x3a h GLN 17 N 0.00 -1.10 -1.13 -1.09 4.20 -1.53 -2.84 115.11 111.61 1x3a h GLN 17 Ca 0.51 0.08 0.39 0.00 0.06 0.00 0.00 58.65 59.68 1x3a h GLN 17 Cb 0.85 0.25 -0.15 0.00 0.30 0.00 0.00 27.48 28.74 1x3a h GLN 17 CO -1.00 -0.73 0.68 0.82 -0.67 0.00 0.00 178.83 177.92 1x3a h ILE 18 N -1.21 0.16 -0.97 2.54 2.04 -1.00 1.03 117.51 120.10 1x3a h ILE 18 Ca -0.12 -0.05 0.02 0.00 1.00 0.00 0.00 64.86 65.71 1x3a h ILE 18 Cb 0.88 -0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.90 1x3a h ILE 18 CO 0.19 0.03 0.64 -0.07 0.00 0.00 0.00 178.15 178.94 1x3a h LEU 19 N 0.15 1.09 -0.45 1.44 -0.00 -0.86 -2.47 115.31 114.21 1x3a h LEU 19 Ca 0.79 -0.02 -0.00 0.00 -0.00 0.00 0.00 57.88 58.65 1x3a h LEU 19 Cb 2.17 -0.26 -0.02 0.00 -0.00 0.00 0.00 40.66 42.55 1x3a h LEU 19 CO -0.56 0.77 0.27 0.00 -0.00 0.00 0.00 178.44 178.91 1x3a h ALA 20 N 1.41 0.58 -0.91 1.53 0.00 0.12 -2.72 119.26 119.27 1x3a h ALA 20 Ca 0.37 -0.07 0.26 0.00 0.00 0.00 0.00 54.91 55.47 1x3a h ALA 20 Cb -0.08 -0.18 -0.15 0.00 0.00 0.00 0.00 17.79 17.38 1x3a h ALA 20 CO -0.10 0.08 0.24 -0.07 0.00 0.00 0.00 179.25 179.40 1x3a h LEU 21 N 0.60 -0.04 -0.60 0.00 3.38 -1.25 0.47 115.31 117.88 1x3a h LEU 21 Ca 0.16 0.22 -0.03 0.00 0.09 0.00 0.00 57.88 58.31 1x3a h LEU 21 Cb 0.01 0.30 -0.03 0.00 0.09 0.00 0.00 40.66 41.03 1x3a h LEU 21 CO -0.03 -0.21 0.24 0.28 0.09 0.00 0.00 178.44 178.80 1x3a h SER 22 N 0.16 0.82 -0.18 -0.43 0.02 -1.51 -2.30 113.55 110.13 1x3a h SER 22 Ca 0.59 -0.17 0.05 0.00 -0.84 0.00 0.00 61.79 61.42 1x3a h SER 22 Cb 1.25 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 63.57 1x3a h SER 22 CO -0.71 0.77 0.13 0.00 -1.14 0.00 0.00 176.83 175.88 1x3a h ALA 23 N 1.09 2.13 -1.88 3.77 0.00 -0.03 -3.43 119.26 120.91 1x3a h ALA 23 Ca 0.20 -0.01 -0.44 0.00 0.00 0.00 0.00 54.91 54.66 1x3a h ALA 23 Cb 0.20 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.03 1x3a h ALA 23 CO -0.02 -0.22 -0.19 0.34 0.00 0.00 0.00 179.25 179.16 1x3a s ASP 24 N -6.68 5.77 0.00 0.00 2.15 -0.77 -5.04 116.67 112.11 1x3a s ASP 24 Ca -0.05 0.01 0.00 0.00 0.43 0.00 0.00 52.55 52.94 1x3a s ASP 24 Cb 0.18 -1.24 0.00 0.00 -0.30 0.00 0.00 42.92 41.56 1x3a s ASP 24 CO 0.68 -0.69 0.00 2.29 -0.17 0.00 0.00 175.17 177.28 1x3a n LYS 25 N -1.95 1.87 -0.36 4.34 2.85 -1.26 -4.73 118.16 118.92 1x3a n LYS 25 Ca 0.03 0.00 0.28 0.00 -1.05 0.00 0.00 58.31 57.57 1x3a n LYS 25 Cb 0.58 -0.89 0.58 0.00 -0.65 0.00 0.00 35.03 34.65 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 0.25 -0.70 -1.58 2.47 -1.96 0.39 114.38 113.25 1x3a h ARG 26 Ca 0.00 -0.02 -0.00 0.00 -1.26 0.00 0.00 59.98 58.70 1x3a h ARG 26 Cb 0.78 -0.06 -0.03 0.00 -1.65 0.00 0.00 29.97 29.01 1x3a h ARG 26 CO 0.00 0.17 0.43 -0.91 0.56 0.00 0.00 179.97 180.21 1x3a h ASN 27 N 0.26 0.84 0.02 7.04 2.35 -1.88 0.33 115.58 124.55 1x3a h ASN 27 Ca 0.65 -0.06 0.02 0.00 -0.55 0.00 0.00 56.30 56.36 1x3a h ASN 27 Cb 1.90 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 40.04 1x3a h ASN 27 CO -0.28 0.64 -0.11 -0.26 -1.65 0.00 0.00 177.43 175.77 1x3a h PHE 28 N 0.95 -0.28 -0.42 1.19 0.04 -0.52 -2.78 116.94 115.11 1x3a h PHE 28 Ca 0.25 0.01 -0.14 0.00 2.80 0.00 0.00 57.97 60.89 1x3a h PHE 28 Cb -0.04 0.12 -0.01 0.00 2.20 0.00 0.00 35.95 38.22 1x3a h PHE 28 CO -0.01 -0.17 -0.28 -0.07 -0.60 0.00 0.00 178.31 177.17 1x3a h LEU 29 N -0.20 0.96 -8.94 1.54 3.38 -1.35 -3.42 115.31 107.27 1x3a h LEU 29 Ca 0.03 -0.39 -0.57 0.00 0.09 0.00 0.00 57.88 57.04 1x3a h LEU 29 Cb 0.24 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 1x3a h LEU 29 CO -0.09 1.17 1.26 -0.60 0.09 0.00 0.00 178.44 180.26 1x3a s ARG 30 N -4.55 3.46 0.02 1.13 6.06 0.12 -4.98 118.95 120.21 1x3a s ARG 30 Ca -0.11 1.60 0.01 0.00 -2.50 0.00 0.00 55.73 54.74 1x3a s ARG 30 Cb 0.12 -4.17 -0.04 0.00 0.06 0.00 0.00 34.95 30.92 1x3a s ARG 30 CO 0.87 -1.70 0.05 0.16 -2.50 0.00 0.00 175.30 172.17 1x3a s ASP 31 N 5.78 5.41 0.95 -2.12 -4.77 -1.26 -4.82 116.67 115.84 1x3a s ASP 31 Ca 0.80 0.05 -0.12 0.00 -3.30 0.00 0.00 52.55 49.98 1x3a s ASP 31 Cb -0.25 -1.47 0.16 0.00 -1.09 0.00 0.00 42.92 40.27 1x3a s ASP 31 CO 0.33 0.25 1.09 -2.16 0.70 0.00 0.00 175.17 175.39 1x3a s PRO 32 N -1.81 0.80 1.02 2.11 0.04 -1.26 -5.04 135.00 130.87 1x3a s PRO 32 Ca 0.23 0.66 -0.13 0.00 0.04 0.00 0.00 61.00 61.80 1x3a s PRO 32 Cb -0.12 -1.77 0.20 0.00 0.04 0.00 0.00 34.50 32.85 1x3a s PRO 32 CO 0.14 -2.51 1.09 -1.25 0.04 0.00 0.00 177.00 174.51 1x3a s PRO 33 N -4.95 0.22 -0.13 0.56 0.04 -1.26 -5.03 135.00 124.46 1x3a s PRO 33 Ca 0.64 0.45 -0.09 0.00 0.04 0.00 0.00 61.00 62.04 1x3a s PRO 33 Cb -0.18 -1.72 -0.07 0.00 0.04 0.00 0.00 34.50 32.57 1x3a s PRO 33 CO 0.57 -2.86 0.07 0.00 0.04 0.00 0.00 177.00 174.83 1x3a h ALA 34 N -1.98 0.03 -0.78 8.56 0.00 -2.06 -3.37 119.26 119.66 1x3a h ALA 34 Ca -0.55 -0.37 0.20 0.00 0.00 0.00 0.00 54.91 54.20 1x3a h ALA 34 Cb 1.33 0.25 -0.15 0.00 0.00 0.00 0.00 17.79 19.23 1x3a h ALA 34 CO 0.57 0.25 -0.02 0.41 0.00 0.00 0.00 179.25 180.45 1x3a n GLY 35 N 1.66 -1.11 3.57 0.00 0.00 -1.26 -4.45 105.19 103.60 1x3a n GLY 35 Ca -0.07 0.78 -0.47 0.00 0.00 0.00 0.00 46.02 46.26 1x3a n GLY 35 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1x3a n VAL 36 N -5.13 1.50 -3.32 1.61 3.14 -1.26 -4.90 118.33 109.96 1x3a n VAL 36 Ca 0.17 -0.37 -0.42 0.00 -2.96 0.00 0.00 64.34 60.76 1x3a n VAL 36 Cb 0.56 -0.83 -0.01 0.00 -1.06 0.00 0.00 33.84 32.50 1x3a n VAL 36 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1x3a n GLN 37 N 1.21 3.56 -3.42 1.45 6.02 -1.26 -4.96 117.38 119.98 1x3a n GLN 37 Ca 0.13 -4.49 -0.43 0.00 -0.01 0.00 0.00 57.00 52.19 1x3a n GLN 37 Cb 0.28 -2.51 -0.03 0.00 1.02 0.00 0.00 30.24 29.00 1x3a n GLN 37 CO 0.00 0.00 0.00 0.12 -1.01 0.00 0.00 177.06 176.17 1x3a s PHE 38 N -1.68 3.95 -0.37 1.08 5.36 -1.26 -5.02 117.98 120.04 1x3a s PHE 38 Ca 0.31 -2.50 -0.34 0.00 -0.96 0.00 0.00 56.93 53.44 1x3a s PHE 38 Cb -0.05 -3.68 -0.11 0.00 -0.34 0.00 0.00 43.02 38.84 1x3a s PHE 38 CO -0.05 -0.92 2.22 0.27 -1.46 0.00 0.00 175.22 175.28 1x3a n ASN 39 N 3.17 2.15 -3.69 6.13 6.94 -1.26 -4.91 115.26 123.78 1x3a n ASN 39 Ca 0.18 0.34 -0.24 0.00 -0.02 0.00 0.00 54.58 54.84 1x3a n ASN 39 Cb 0.41 -1.29 -0.17 0.00 -2.36 0.00 0.00 39.78 36.38 1x3a n ASN 39 CO 0.00 0.00 0.00 0.12 -1.03 0.00 0.00 177.26 176.35 1x3a s PHE 40 N 7.69 0.46 -0.88 -2.53 2.19 -1.26 -5.08 117.98 118.57 1x3a s PHE 40 Ca 1.09 -0.25 -0.09 0.00 0.33 0.00 0.00 56.93 58.01 1x3a s PHE 40 Cb -0.80 -0.74 0.22 0.00 -1.31 0.00 0.00 43.02 40.39 1x3a s PHE 40 CO 0.47 -0.41 0.80 -0.51 1.83 0.00 0.00 175.22 177.40 1x3a s ASP 41 N 2.04 6.49 0.55 6.13 1.01 -1.26 -4.90 116.67 126.73 1x3a s ASP 41 Ca 0.03 -3.14 0.46 0.00 0.71 0.00 0.00 52.55 50.61 1x3a s ASP 41 Cb -0.14 -2.09 1.68 0.00 1.01 0.00 0.00 42.92 43.37 1x3a s ASP 41 CO -0.06 -0.39 1.63 0.15 0.21 0.00 0.00 175.17 176.71 1x3a h PHE 42 N 7.04 0.04 -0.50 4.23 3.57 -1.94 1.01 116.94 130.39 1x3a h PHE 42 Ca 0.11 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 1x3a h PHE 42 Cb 0.94 -0.01 -0.02 0.00 2.79 0.00 0.00 35.95 39.65 1x3a h PHE 42 CO 0.85 -0.02 0.27 -0.44 -2.23 0.00 0.00 178.31 176.75 1x3a h ASP 43 N 0.01 0.64 0.70 0.41 5.19 -1.98 1.67 116.42 123.06 1x3a h ASP 43 Ca 0.84 -0.10 -0.24 0.00 -0.62 0.00 0.00 57.03 56.92 1x3a h ASP 43 Cb 3.33 -0.16 -0.04 0.00 0.18 0.00 0.00 39.33 42.64 1x3a h ASP 43 CO -0.04 0.55 -1.43 0.06 -3.12 0.00 0.00 179.24 175.26 1x3a h GLN 44 N 0.67 0.00 0.00 3.56 3.07 0.44 -3.33 115.11 119.52 1x3a h GLN 44 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.92 1x3a h GLN 44 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.63 1x3a h GLN 44 CO -0.03 0.54 -0.45 0.52 0.09 0.00 0.00 178.83 179.51 1x3a h MET 45 N 0.00 0.00 0.56 0.06 2.86 -0.41 -3.27 114.93 114.73 1x3a h MET 45 Ca -0.19 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.43 1x3a h MET 45 Cb 1.83 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.50 1x3a h MET 45 CO 0.08 0.00 -0.29 -0.92 1.06 0.00 0.00 176.91 176.84 1x3a h TYR 46 N 0.00 -0.76 0.00 -0.22 3.20 0.24 -0.86 116.97 118.57 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 0.92 0.26 -0.01 0.00 1.54 0.00 0.00 36.73 39.43 1x3a h TYR 46 CO 0.00 -0.46 -0.41 -1.00 -1.64 0.00 0.00 178.16 174.65 1x3a h PRO 47 N -0.78 0.00 -0.13 1.82 0.13 -1.74 -2.98 132.00 128.32 1x3a h PRO 47 Ca -0.07 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.92 1x3a h PRO 47 Cb 0.61 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.73 1x3a h PRO 47 CO 0.11 0.41 -0.50 0.28 -0.23 0.00 0.00 178.00 178.07 1x3a h VAL 48 N 0.00 1.34 -0.40 1.56 2.07 -1.56 -3.15 116.25 116.10 1x3a h VAL 48 Ca -0.00 -1.73 -0.07 0.00 0.82 0.00 0.00 66.70 65.72 1x3a h VAL 48 Cb 0.80 1.79 -0.01 0.00 -1.52 0.00 0.00 31.29 32.34 1x3a h VAL 48 CO 0.05 0.52 -0.02 0.00 0.02 0.00 0.00 177.57 178.14 1x3a h ALA 49 N 1.21 0.54 -1.08 1.67 0.00 -1.00 -3.00 119.26 117.60 1x3a h ALA 49 Ca 0.01 -0.27 0.40 0.00 0.00 0.00 0.00 54.91 55.05 1x3a h ALA 49 Cb 0.97 -0.15 -0.16 0.00 0.00 0.00 0.00 17.79 18.46 1x3a h ALA 49 CO 0.08 0.34 0.62 -0.07 0.00 0.00 0.00 179.25 180.22 1x3a h LEU 50 N 0.54 0.35 -0.94 0.00 3.38 -1.52 1.44 115.31 118.56 1x3a h LEU 50 Ca 0.11 0.21 -0.06 0.00 0.09 0.00 0.00 57.88 58.23 1x3a h LEU 50 Cb 0.51 0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.44 1x3a h LEU 50 CO 0.02 -0.30 0.08 0.58 0.09 0.00 0.00 178.44 178.91 1x3a h VAL 51 N 0.10 1.24 0.00 1.22 2.07 -1.65 -1.64 116.25 117.59 1x3a h VAL 51 Ca 0.82 -0.92 0.00 0.00 0.82 0.00 0.00 66.70 67.42 1x3a h VAL 51 Cb 2.18 0.74 0.00 0.00 -1.52 0.00 0.00 31.29 32.70 1x3a h VAL 51 CO -0.65 0.33 0.00 0.23 0.02 0.00 0.00 177.57 177.51 1x3a n MET 52 N -4.24 0.09 -0.07 1.57 2.81 0.49 -3.17 117.12 114.60 1x3a n MET 52 Ca 0.03 0.29 -0.10 0.00 -1.81 0.00 0.00 57.70 56.11 1x3a n MET 52 Cb 0.26 -1.67 -0.07 0.00 -0.71 0.00 0.00 33.22 31.04 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 -2.18 4.03 3.38 -0.74 -1.94 115.31 117.86 1x3a h LEU 53 Ca 0.00 -0.42 0.04 0.00 0.09 0.00 0.00 57.88 57.59 1x3a h LEU 53 Cb 0.35 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1x3a h LEU 53 CO 0.00 0.93 0.28 0.06 0.09 0.00 0.00 178.44 179.80 1x3a h GLN 54 N -1.00 0.00 0.07 1.13 3.07 -1.50 -1.50 115.11 115.38 1x3a h GLN 54 Ca -0.08 0.00 -0.35 0.00 0.09 0.00 0.00 58.65 58.31 1x3a h GLN 54 Cb 0.70 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.23 1x3a h GLN 54 CO -0.05 0.00 -1.98 -0.85 0.09 0.00 0.00 178.83 176.04 1x3a n GLU 55 N -3.30 0.70 -3.50 0.06 0.28 -1.19 -4.80 120.64 108.89 1x3a n GLU 55 Ca 0.01 0.30 -0.42 0.00 -0.16 0.00 0.00 57.16 56.88 1x3a n GLU 55 Cb 0.37 -1.67 -0.09 0.00 1.43 0.00 0.00 31.44 31.48 1x3a n GLU 55 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1x3a s ASP 56 N -6.95 5.94 0.21 -1.84 -1.08 -0.56 -4.93 116.67 107.45 1x3a s ASP 56 Ca -0.27 -1.18 0.09 0.00 -0.52 0.00 0.00 52.55 50.67 1x3a s ASP 56 Cb 0.07 -2.10 0.13 0.00 -1.46 0.00 0.00 42.92 39.56 1x3a s ASP 56 CO 0.69 -0.51 1.48 1.05 0.52 0.00 0.00 175.17 178.39 1x3a h GLU 57 N 8.58 0.01 0.00 4.34 -0.00 -1.87 -2.98 114.58 122.66 1x3a h GLU 57 Ca -0.26 -0.01 0.00 0.00 -0.00 0.00 0.00 59.36 59.09 1x3a h GLU 57 Cb 1.11 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.86 1x3a h GLU 57 CO 0.77 0.78 0.00 -0.07 -0.00 0.00 0.00 179.01 180.49 1x3a h LEU 58 N 0.01 0.00 0.00 3.06 3.38 -1.91 -2.72 115.31 117.12 1x3a h LEU 58 Ca -0.01 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.90 1x3a h LEU 58 Cb 1.37 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.11 1x3a h LEU 58 CO 0.10 0.00 -0.40 0.25 0.09 0.00 0.00 178.44 178.49 1x3a h LEU 59 N 0.00 0.00 0.29 1.67 5.85 -1.83 -3.24 115.31 118.04 1x3a h LEU 59 Ca 0.00 -0.48 -0.01 0.00 0.84 0.00 0.00 57.88 58.23 1x3a h LEU 59 Cb 0.59 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.62 1x3a h LEU 59 CO 0.00 0.97 -0.16 0.77 -0.34 0.00 0.00 178.44 179.67 1x3a h SER 60 N -1.00 -0.40 -0.99 1.25 4.64 -1.57 0.97 113.55 116.44 1x3a h SER 60 Ca -0.09 0.02 0.37 0.00 -0.47 0.00 0.00 61.79 61.62 1x3a h SER 60 Cb 0.76 0.11 -0.17 0.00 -0.31 0.00 0.00 62.40 62.80 1x3a h SER 60 CO -0.05 -0.26 0.50 0.07 -0.87 0.00 0.00 176.83 176.22 1x3a h LYS 61 N -0.42 0.13 0.34 4.77 2.10 -1.71 -1.19 116.57 120.59 1x3a h LYS 61 Ca -0.04 -0.01 -0.02 0.00 -2.00 0.00 0.00 60.65 58.59 1x3a h LYS 61 Cb 0.33 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 31.63 1x3a h LYS 61 CO 0.05 0.08 -0.16 0.52 -2.00 0.00 0.00 179.45 177.94 1x3a h MET 62 N 0.13 -0.44 -0.70 0.07 2.86 -1.53 -2.74 114.93 112.58 1x3a h MET 62 Ca 0.78 0.03 0.06 0.00 -2.06 0.00 0.00 59.70 58.51 1x3a h MET 62 Cb 1.92 0.10 -0.08 0.00 0.06 0.00 0.00 31.60 33.59 1x3a h MET 62 CO -0.72 -0.29 -0.41 -2.13 1.06 0.00 0.00 176.91 174.42 1x3a n ARG 63 N -3.80 -0.31 -0.24 1.72 0.63 0.31 0.16 116.66 115.13 1x3a n ARG 63 Ca -0.06 1.07 0.03 0.00 -0.92 0.00 0.00 57.85 57.97 1x3a n ARG 63 Cb 0.18 -1.57 0.16 0.00 0.45 0.00 0.00 32.46 31.68 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 0.49 0.00 -0.14 3.57 -1.51 2.00 116.94 121.35 1x3a h PHE 64 Ca 0.11 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.65 1x3a h PHE 64 Cb 0.29 -0.11 0.00 0.00 2.79 0.00 0.00 35.95 38.92 1x3a h PHE 64 CO -0.73 0.09 0.00 0.00 -2.23 0.00 0.00 178.31 175.44 1x3a h ALA 65 N 1.50 1.00 -0.13 2.41 0.00 0.19 -2.96 119.26 121.27 1x3a h ALA 65 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.29 1x3a h ALA 65 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1x3a h ALA 65 CO -0.36 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.17 1x3a n LEU 66 N -2.81 2.82 -3.64 0.00 4.77 0.37 -4.66 117.00 113.85 1x3a n LEU 66 Ca 0.02 -2.72 -0.06 0.00 -0.03 0.00 0.00 56.01 53.23 1x3a n LEU 66 Cb 0.36 -0.36 -0.07 0.00 -2.33 0.00 0.00 43.42 41.02 1x3a n LEU 66 CO 0.28 0.66 0.56 -0.69 -1.33 0.00 0.00 177.39 176.87 1x3a s VAL 67 N -2.26 0.00 -2.00 4.08 1.01 0.64 -1.04 120.40 120.84 1x3a s VAL 67 Ca 0.28 0.00 0.14 0.00 0.00 0.00 0.00 61.98 62.40 1x3a s VAL 67 Cb 0.22 -1.00 0.39 0.00 0.00 0.00 0.00 36.38 35.99 1x3a s VAL 67 CO 0.06 0.00 1.24 -0.81 0.00 0.00 0.00 175.10 175.59 1x3a n PRO 68 N 3.55 0.49 -0.20 2.72 -0.04 -1.26 -4.25 135.00 136.01 1x3a n PRO 68 Ca -0.18 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.25 1x3a n PRO 68 Cb 0.57 -1.44 -0.03 0.00 -0.04 0.00 0.00 33.50 32.57 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 -0.94 -0.18 -0.00 0.54 0.00 -1.26 -3.06 118.16 113.26 1x3a n LYS 69 Ca 0.10 0.73 -0.00 0.00 0.00 0.00 0.00 58.31 59.14 1x3a n LYS 69 Cb 0.05 -1.07 -0.00 0.00 0.00 0.00 0.00 35.03 34.01 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 -4.63 0.05 -4.44 3.14 4.77 -0.20 -5.02 117.00 110.67 1x3a n LEU 70 Ca 0.02 0.23 -0.23 0.00 -0.03 0.00 0.00 56.01 55.99 1x3a n LEU 70 Cb 0.14 -0.51 -0.08 0.00 -2.33 0.00 0.00 43.42 40.64 1x3a n LEU 70 CO -0.07 -0.50 -0.18 0.68 -1.33 0.00 0.00 177.39 175.99 1x3a s VAL 71 N -1.04 0.45 0.09 4.08 -7.23 -1.17 -5.00 120.40 110.58 1x3a s VAL 71 Ca -0.00 -2.00 -0.30 0.00 -1.81 0.00 0.00 61.98 57.87 1x3a s VAL 71 Cb 0.00 -2.41 -0.05 0.00 0.56 0.00 0.00 36.38 34.48 1x3a s VAL 71 CO 0.01 0.00 0.97 -1.59 -0.31 0.00 0.00 175.10 174.17 1x3a s LYS 72 N -3.68 4.67 0.25 4.82 0.00 -1.26 -4.10 119.74 120.44 1x3a s LYS 72 Ca 0.29 1.45 -0.03 0.00 0.00 0.00 0.00 55.97 57.68 1x3a s LYS 72 Cb 0.03 -3.39 0.51 0.00 0.00 0.00 0.00 37.83 34.97 1x3a s LYS 72 CO 0.17 0.16 1.33 -1.91 0.00 0.00 0.00 175.35 175.11 1x3a n GLU 73 N 2.99 -0.07 -0.27 1.78 2.13 -1.26 0.68 120.64 126.61 1x3a n GLU 73 Ca 0.03 1.31 0.00 0.00 0.66 0.00 0.00 57.16 59.16 1x3a n GLU 73 Cb 0.49 -2.01 0.07 0.00 0.27 0.00 0.00 31.44 30.27 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 -0.04 0.04 5.31 4.81 -2.00 -1.06 114.58 121.65 1x3a h GLU 74 Ca 0.46 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.69 1x3a h GLU 74 Cb 0.82 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.21 1x3a h GLU 74 CO -0.84 -0.03 -0.02 0.28 -0.73 0.00 0.00 179.01 177.67 1x3a h VAL 75 N -0.04 0.84 -0.71 0.32 2.07 -0.13 -3.22 116.25 115.39 1x3a h VAL 75 Ca 0.34 -1.52 0.23 0.00 0.82 0.00 0.00 66.70 66.57 1x3a h VAL 75 Cb 0.58 1.55 -0.13 0.00 -1.52 0.00 0.00 31.29 31.77 1x3a h VAL 75 CO -0.81 0.27 0.16 0.33 0.02 0.00 0.00 177.57 177.54 1x3a n PHE 76 N -4.75 0.60 -0.05 1.57 -0.00 0.31 0.19 117.46 115.33 1x3a n PHE 76 Ca -0.05 0.84 -0.13 0.00 -0.00 0.00 0.00 57.45 58.11 1x3a n PHE 76 Cb 0.24 -1.12 -0.07 0.00 -0.00 0.00 0.00 39.48 38.52 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 0.30 -0.66 -5.13 -0.00 -1.31 -2.59 115.95 106.56 1x3a h TRP 77 Ca 0.50 -0.08 0.14 0.00 -0.00 0.00 0.00 58.89 59.45 1x3a h TRP 77 Cb 1.16 -0.07 -0.11 0.00 -0.00 0.00 0.00 29.16 30.14 1x3a h TRP 77 CO -0.22 0.61 0.06 -0.09 -0.00 0.00 0.00 178.44 178.80 1x3a h ARG 78 N -0.10 0.16 0.64 0.49 1.12 0.22 -1.21 114.38 115.69 1x3a h ARG 78 Ca 0.03 -0.01 -0.03 0.00 -1.11 0.00 0.00 59.98 58.86 1x3a h ARG 78 Cb 0.54 -0.04 0.01 0.00 -0.01 0.00 0.00 29.97 30.47 1x3a h ARG 78 CO 0.02 0.11 -0.31 -0.91 -3.11 0.00 0.00 179.97 175.77 1x3a h ASN 79 N 0.16 -0.72 -0.54 -3.80 2.35 -1.29 -1.83 115.58 109.90 1x3a h ASN 79 Ca 0.35 -0.01 0.06 0.00 -0.55 0.00 0.00 56.30 56.15 1x3a h ASN 79 Cb 0.58 0.19 -0.08 0.00 0.05 0.00 0.00 38.32 39.05 1x3a h ASN 79 CO -0.52 -0.44 -0.50 0.22 -1.65 0.00 0.00 177.43 174.54 1x3a h TYR 80 N -0.99 -1.57 0.11 1.19 3.20 -1.00 -1.36 116.97 116.55 1x3a h TYR 80 Ca -0.09 0.09 0.01 0.00 3.14 0.00 0.00 58.73 61.88 1x3a h TYR 80 Cb 0.69 0.76 -0.03 0.00 1.54 0.00 0.00 36.73 39.69 1x3a h TYR 80 CO -0.01 -0.40 -0.39 0.74 -1.64 0.00 0.00 178.16 176.46 1x3a h PHE 81 N -0.23 -1.12 -0.81 -3.82 0.04 -1.27 -1.91 116.94 107.81 1x3a h PHE 81 Ca 0.09 0.03 0.12 0.00 2.80 0.00 0.00 57.97 61.01 1x3a h PHE 81 Cb 0.47 0.48 -0.13 0.00 2.20 0.00 0.00 35.95 38.97 1x3a h PHE 81 CO -0.82 -0.45 -0.33 0.98 -0.60 0.00 0.00 178.31 177.09 1x3a n TYR 82 N -4.67 -0.01 -0.12 -0.55 9.36 -0.69 0.11 117.16 120.59 1x3a n TYR 82 Ca -0.06 1.00 -0.05 0.00 3.32 0.00 0.00 57.90 62.10 1x3a n TYR 82 Cb 0.31 -0.78 0.03 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 0.23 0.33 2.98 2.47 -0.82 -2.83 114.38 116.74 1x3a h ARG 83 Ca 0.27 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.97 1x3a h ARG 83 Cb 0.47 -0.05 -0.03 0.00 -1.65 0.00 0.00 29.97 28.71 1x3a h ARG 83 CO -0.80 0.16 -0.41 0.28 0.56 0.00 0.00 179.97 179.75 1x3a h VAL 84 N 0.24 0.17 -1.02 2.04 2.07 0.15 -1.90 116.25 118.00 1x3a h VAL 84 Ca 0.19 0.00 0.42 0.00 0.82 0.00 0.00 66.70 68.13 1x3a h VAL 84 Cb 0.21 0.17 -0.18 0.00 -1.52 0.00 0.00 31.29 29.98 1x3a h VAL 84 CO -0.23 0.00 0.56 -1.28 0.02 0.00 0.00 177.57 176.64 1x3a h SER 85 N -0.79 0.32 -0.17 0.57 0.87 -0.85 0.88 113.55 114.39 1x3a h SER 85 Ca -0.02 0.25 -0.03 0.00 -1.23 0.00 0.00 61.79 60.76 1x3a h SER 85 Cb 0.73 0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.94 1x3a h SER 85 CO -0.11 -0.41 -0.02 -0.07 -0.53 0.00 0.00 176.83 175.68 1x3a h LEU 86 N 0.02 0.30 -0.50 2.23 3.38 -1.21 -1.94 115.31 117.60 1x3a h LEU 86 Ca 0.85 -0.34 -0.03 0.00 0.09 0.00 0.00 57.88 58.44 1x3a h LEU 86 Cb 2.25 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 42.90 1x3a h LEU 86 CO -0.74 0.57 0.18 0.40 0.09 0.00 0.00 178.44 178.93 1x3a h ILE 87 N 0.03 1.22 -0.24 1.22 2.04 0.10 -0.59 117.51 121.29 1x3a h ILE 87 Ca 0.04 -0.71 0.02 0.00 1.00 0.00 0.00 64.86 65.21 1x3a h ILE 87 Cb 0.43 0.75 -0.02 0.00 -0.74 0.00 0.00 36.82 37.24 1x3a h ILE 87 CO 0.01 0.26 0.11 0.11 0.00 0.00 0.00 178.15 178.65 1x3a h LYS 88 N 0.67 0.23 -0.54 2.37 1.57 -0.63 -2.72 116.57 117.52 1x3a h LYS 88 Ca 0.16 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.88 1x3a h LYS 88 Cb 0.23 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.47 1x3a h LYS 88 CO -0.01 0.16 0.15 0.37 -0.57 0.00 0.00 179.45 179.54 1x3a h GLN 89 N 0.24 0.86 -0.97 3.15 4.15 -1.22 -3.02 115.11 118.29 1x3a h GLN 89 Ca 0.10 -0.20 0.25 0.00 0.77 0.00 0.00 58.65 59.57 1x3a h GLN 89 Cb 0.03 -0.12 -0.18 0.00 0.21 0.00 0.00 27.48 27.43 1x3a h GLN 89 CO -0.07 0.80 -0.04 0.77 -1.93 0.00 0.00 178.83 178.35 1x3a h SER 90 N 0.76 -0.57 -0.82 -0.69 0.02 -0.77 -0.12 113.55 111.35 1x3a h SER 90 Ca 0.17 0.28 0.08 0.00 -0.84 0.00 0.00 61.79 61.48 1x3a h SER 90 Cb 0.31 0.51 -0.10 0.00 0.14 0.00 0.00 62.40 63.26 1x3a h SER 90 CO -0.00 -0.34 -0.47 0.00 -1.14 0.00 0.00 176.83 174.88 1x3a n ALA 91 N -3.24 -0.50 -1.58 3.77 0.00 -1.14 0.24 120.51 118.07 1x3a n ALA 91 Ca 0.21 0.70 -0.32 0.00 0.00 0.00 0.00 53.44 54.03 1x3a n ALA 91 Cb 0.68 -0.13 0.06 0.00 0.00 0.00 0.00 19.45 20.06 1x3a n ALA 91 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1x3a n GLN 92 N -5.03 2.94 -3.93 0.00 6.02 -0.11 -4.75 117.38 112.51 1x3a n GLN 92 Ca 0.02 -3.56 -0.30 0.00 -0.01 0.00 0.00 57.00 53.15 1x3a n GLN 92 Cb 0.22 -2.28 -0.13 0.00 1.02 0.00 0.00 30.24 29.06 1x3a n GLN 92 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1x3a s LEU 93 N -3.78 4.48 0.22 1.08 1.98 0.14 -4.98 118.68 117.81 1x3a s LEU 93 Ca 0.60 -3.24 -0.20 0.00 -2.89 0.00 0.00 54.13 48.40 1x3a s LEU 93 Cb 0.48 -1.65 0.19 0.00 0.66 0.00 0.00 46.19 45.87 1x3a s LEU 93 CO -0.04 -0.19 1.56 0.74 -1.89 0.00 0.00 176.35 176.53 1x3a h THR 94 N 5.19 0.03 -2.20 3.68 2.02 -1.88 -3.39 112.91 116.35 1x3a h THR 94 Ca -0.02 0.00 -0.60 0.00 0.77 0.00 0.00 66.41 66.57 1x3a h THR 94 Cb 0.86 0.03 0.06 0.00 -1.74 0.00 0.00 68.15 67.35 1x3a h THR 94 CO 0.70 0.00 0.75 -1.20 0.37 0.00 0.00 175.52 176.14 1x3a n SER 95 N -5.44 2.91 -3.19 4.18 7.64 -1.26 -4.95 113.62 113.50 1x3a n SER 95 Ca 0.08 1.09 -0.19 0.00 1.01 0.00 0.00 58.87 60.86 1x3a n SER 95 Cb 0.38 -1.40 0.19 0.00 -1.01 0.00 0.00 64.21 62.37 1x3a n SER 95 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x3a n GLY 96 N 3.30 -3.52 3.69 0.23 0.00 -1.26 -4.89 105.19 102.74 1x3a n GLY 96 Ca 0.17 -1.14 -0.42 0.00 0.00 0.00 0.00 46.02 44.63 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 -4.16 4.28 -0.06 1.61 0.04 -1.26 -4.95 135.00 130.50 1x3a s PRO 97 Ca 0.42 2.02 -0.14 0.00 0.04 0.00 0.00 61.00 63.34 1x3a s PRO 97 Cb -0.07 -3.53 -0.10 0.00 0.04 0.00 0.00 34.50 30.84 1x3a s PRO 97 CO 0.36 -0.57 0.57 0.77 0.04 0.00 0.00 177.00 178.17 1x3a h SER 98 N 7.73 -0.25 -3.33 6.66 0.02 -2.02 -3.44 113.55 118.91 1x3a h SER 98 Ca -0.39 -0.16 -0.56 0.00 -0.84 0.00 0.00 61.79 59.84 1x3a h SER 98 Cb 1.19 0.06 -0.04 0.00 0.14 0.00 0.00 62.40 63.75 1x3a h SER 98 CO 0.90 0.26 0.04 -0.44 -1.14 0.00 0.00 176.83 176.45 1x3a s SER 99 N -5.30 7.12 0.00 3.07 0.01 -1.26 -5.33 113.70 112.00 1x3a s SER 99 Ca -0.08 1.33 0.08 0.00 1.31 0.00 0.00 55.95 58.59 1x3a s SER 99 Cb 0.00 -2.40 0.07 0.00 0.21 0.00 0.00 66.02 63.90 1x3a s SER 99 CO 0.28 0.18 0.76 0.61 0.41 0.00 0.00 173.24 175.49