#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1raq n GLU -4 N 0.00 0.00 -3.63 -0.78 1.02 -1.26 -5.11 120.64 110.88 1raq n GLU -4 Ca 0.00 0.00 -0.36 0.00 -0.02 0.00 0.00 57.16 56.78 1raq n GLU -4 Cb 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.36 1raq n GLU -4 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 1raq s PHE -3 N 0.00 3.64 -0.06 -0.32 5.36 -1.26 -5.10 117.98 120.24 1raq s PHE -3 Ca 0.00 0.79 0.03 0.00 -0.96 0.00 0.00 56.93 56.79 1raq s PHE -3 Cb 0.00 -2.15 0.01 0.00 -0.34 0.00 0.00 43.02 40.54 1raq s PHE -3 CO 0.00 0.62 -0.16 0.15 -1.46 0.00 0.00 175.22 174.38 1raq s LYS -2 N -1.40 1.95 0.89 10.12 -0.14 -1.26 -5.10 119.74 124.80 1raq s LYS -2 Ca 0.25 -0.55 -0.12 0.00 -1.36 0.00 0.00 55.97 54.19 1raq s LYS -2 Cb -0.15 -1.60 0.09 0.00 -1.68 0.00 0.00 37.83 34.49 1raq s LYS -2 CO 0.13 0.13 0.87 0.00 -0.76 0.00 0.00 175.35 175.72 1raq n ALA -1 N 3.54 -1.28 -2.99 5.17 0.00 -1.26 -4.75 120.51 118.94 1raq n ALA -1 Ca -0.21 -0.50 0.00 0.00 0.00 0.00 0.00 53.44 52.73 1raq n ALA -1 Cb 0.52 -2.05 0.00 0.00 0.00 0.00 0.00 19.45 17.92 1raq n ALA -1 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1raq n GLY 1 N 0.83 5.46 3.66 0.00 0.00 -1.26 -4.94 105.19 108.94 1raq n GLY 1 Ca 0.10 -1.03 -0.38 0.00 0.00 0.00 0.00 46.02 44.71 1raq n GLY 1 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1raq s SER 2 N 1.04 6.45 0.23 1.61 0.15 -1.26 -4.93 113.70 116.98 1raq s SER 2 Ca 0.00 0.53 0.11 0.00 0.70 0.00 0.00 55.95 57.29 1raq s SER 2 Cb 0.00 -2.24 0.13 0.00 -1.71 0.00 0.00 66.02 62.20 1raq s SER 2 CO 0.00 -0.11 1.47 0.00 1.20 0.00 0.00 173.24 175.80 1raq h ALA 3 N 7.45 0.68 0.08 5.45 0.00 -1.90 -0.95 119.26 130.06 1raq h ALA 3 Ca -0.35 -0.64 -0.00 0.00 0.00 0.00 0.00 54.91 53.92 1raq h ALA 3 Cb 1.16 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1raq h ALA 3 CO 0.72 0.88 -0.04 0.87 0.00 0.00 0.00 179.25 181.68 1raq h LYS 4 N 0.00 -0.10 -0.33 0.00 1.57 -1.92 -0.81 116.57 114.98 1raq h LYS 4 Ca -0.01 0.01 0.06 0.00 -1.87 0.00 0.00 60.65 58.84 1raq h LYS 4 Cb 1.38 0.02 -0.06 0.00 0.08 0.00 0.00 32.23 33.65 1raq h LYS 4 CO 0.09 0.09 -0.05 -0.22 -0.57 0.00 0.00 179.45 178.79 1raq h LYS 5 N -0.27 0.03 -0.40 3.15 1.63 -1.92 -2.36 116.57 116.43 1raq h LYS 5 Ca -0.01 -0.00 -0.01 0.00 -0.85 0.00 0.00 60.65 59.78 1raq h LYS 5 Cb 0.24 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.84 1raq h LYS 5 CO 0.02 0.02 0.21 0.78 -3.45 0.00 0.00 179.45 177.03 1raq h GLY 6 N 0.04 0.59 1.00 5.01 0.00 -0.90 -2.26 103.07 106.55 1raq h GLY 6 Ca 0.16 -0.25 -0.01 0.00 0.00 0.00 0.00 47.33 47.23 1raq h GLY 6 CO -0.31 0.24 0.42 0.00 0.00 0.00 0.00 176.54 176.89 1raq h ALA 7 N 1.67 0.90 0.00 3.60 0.00 -0.61 -1.02 119.26 123.81 1raq h ALA 7 Ca 0.14 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 1raq h ALA 7 Cb 0.04 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1raq h ALA 7 CO -0.02 0.38 -0.44 1.79 0.00 0.00 0.00 179.25 180.96 1raq h THR 8 N 0.97 0.76 -0.26 0.00 1.35 -1.31 -1.88 112.91 112.53 1raq h THR 8 Ca 0.25 -2.06 -0.09 0.00 -0.55 0.00 0.00 66.41 63.97 1raq h THR 8 Cb -0.01 2.36 -0.01 0.00 -1.73 0.00 0.00 68.15 68.76 1raq h THR 8 CO -0.05 0.43 -0.17 -0.07 -0.25 0.00 0.00 175.52 175.41 1raq h LEU 9 N 0.00 0.60 0.62 3.87 4.07 -0.95 -0.15 115.31 123.37 1raq h LEU 9 Ca -0.00 -0.43 -0.03 0.00 0.08 0.00 0.00 57.88 57.49 1raq h LEU 9 Cb 1.33 -0.17 0.00 0.00 1.08 0.00 0.00 40.66 42.90 1raq h LEU 9 CO 0.06 0.91 -0.33 0.15 -1.08 0.00 0.00 178.44 178.15 1raq h PHE 10 N 0.30 -0.86 -0.67 1.13 3.04 -1.12 0.49 116.94 119.25 1raq h PHE 10 Ca 0.05 -0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.06 1raq h PHE 10 Cb 0.70 0.29 -0.06 0.00 2.56 0.00 0.00 35.95 39.44 1raq h PHE 10 CO 0.07 -0.52 0.34 0.87 -2.02 0.00 0.00 178.31 177.05 1raq h LYS 11 N -0.88 0.59 0.00 1.11 1.57 -1.36 0.26 116.57 117.85 1raq h LYS 11 Ca -0.08 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1raq h LYS 11 Cb 0.69 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1raq h LYS 11 CO 0.12 0.39 -0.39 0.25 -0.57 0.00 0.00 179.45 179.25 1raq n THR 12 N -4.85 0.09 0.00 -0.16 -2.24 -0.07 -4.07 114.28 102.97 1raq n THR 12 Ca 0.09 -0.06 0.00 0.00 -2.27 0.00 0.00 64.05 61.81 1raq n THR 12 Cb 0.23 -0.02 0.00 0.00 -2.10 0.00 0.00 70.33 68.44 1raq n THR 12 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1raq n ARG 13 N -1.64 2.17 -0.01 -0.78 5.12 0.17 -4.92 116.66 116.78 1raq n ARG 13 Ca 0.05 0.00 -0.01 0.00 -1.93 0.00 0.00 57.85 55.96 1raq n ARG 13 Cb 0.36 -0.82 -0.01 0.00 -1.16 0.00 0.00 32.46 30.83 1raq n ARG 13 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1raq h LEU 15 N 0.00 0.05 -1.13 0.00 5.85 -1.32 -1.69 115.31 117.08 1raq h LEU 15 Ca -0.04 0.00 0.22 0.00 0.84 0.00 0.00 57.88 58.90 1raq h LEU 15 Cb 1.09 -0.01 -0.10 0.00 0.37 0.00 0.00 40.66 42.01 1raq h LEU 15 CO -0.00 0.04 0.62 -0.61 -0.34 0.00 0.00 178.44 178.14 1raq h GLN 16 N 0.06 0.60 0.00 1.25 4.15 -1.85 -3.21 115.11 116.10 1raq h GLN 16 Ca 0.12 -0.04 0.00 0.00 0.77 0.00 0.00 58.65 59.50 1raq h GLN 16 Cb 0.40 -0.13 0.00 0.00 0.21 0.00 0.00 27.48 27.95 1raq h GLN 16 CO -0.01 0.39 0.00 0.00 -1.93 0.00 0.00 178.83 177.29 1raq s HIS 18 N -0.32 0.35 0.28 0.00 3.76 -0.69 0.37 115.29 119.05 1raq s HIS 18 Ca 0.00 -0.72 0.10 0.00 -0.15 0.00 0.00 55.06 54.29 1raq s HIS 18 Cb 0.00 -0.26 -0.04 0.00 1.11 0.00 0.00 32.58 33.38 1raq s HIS 18 CO 0.00 -0.25 -0.03 0.95 -0.85 0.00 0.00 174.74 174.56 1raq s THR 19 N -2.31 3.20 0.00 1.30 -4.23 -1.26 -4.27 115.64 108.07 1raq s THR 19 Ca -0.08 -1.99 0.00 0.00 -1.18 0.00 0.00 61.69 58.44 1raq s THR 19 Cb -0.04 -2.76 0.00 0.00 1.34 0.00 0.00 72.50 71.04 1raq s THR 19 CO -0.04 -0.36 0.00 1.33 -0.54 0.00 0.00 174.62 175.01 1raq n VAL 20 N -0.87 0.00 -2.15 2.29 0.24 -1.26 -1.19 118.33 115.39 1raq n VAL 20 Ca -0.06 -0.16 -0.37 0.00 -2.04 0.00 0.00 64.34 61.71 1raq n VAL 20 Cb 0.59 0.65 0.00 0.00 -1.47 0.00 0.00 33.84 33.62 1raq n VAL 20 CO 0.00 0.00 0.00 1.51 -2.14 0.00 0.00 176.83 176.20 1raq s ASP 21 N -1.01 5.89 0.04 -1.34 1.47 -1.26 -3.42 116.67 117.04 1raq s ASP 21 Ca 0.00 2.40 -0.30 0.00 1.18 0.00 0.00 52.55 55.82 1raq s ASP 21 Cb 0.00 -2.61 -0.07 0.00 -0.34 0.00 0.00 42.92 39.90 1raq s ASP 21 CO 0.00 -1.12 1.53 -1.58 0.68 0.00 0.00 175.17 174.69 1raq s GLN 22 N -2.82 4.24 0.00 2.11 2.00 -1.26 -1.13 119.66 122.79 1raq s GLN 22 Ca 0.67 2.16 0.00 0.00 -2.00 0.00 0.00 55.36 56.19 1raq s GLN 22 Cb -0.31 -3.57 0.00 0.00 0.80 0.00 0.00 33.01 29.93 1raq s GLN 22 CO 0.37 -0.66 0.00 0.41 -0.50 0.00 0.00 175.29 174.91 1raq n GLY 23 N 3.82 0.52 3.85 2.59 0.00 -1.26 -5.03 105.19 109.69 1raq n GLY 23 Ca 0.14 -0.11 -0.31 0.00 0.00 0.00 0.00 46.02 45.74 1raq n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1raq s GLY 24 N -2.10 1.94 0.28 -0.02 0.00 -0.29 -5.06 107.32 102.08 1raq s GLY 24 Ca 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 44.72 44.72 1raq s GLY 24 CO 0.00 0.31 0.56 0.00 0.00 0.00 0.00 173.10 173.97 1raq s ALA 25 N -2.72 3.61 0.40 3.20 0.00 -1.26 -4.85 121.76 120.14 1raq s ALA 25 Ca 0.57 -0.52 -0.24 0.00 0.00 0.00 0.00 51.96 51.76 1raq s ALA 25 Cb -0.10 -2.32 -0.09 0.00 0.00 0.00 0.00 23.12 20.61 1raq s ALA 25 CO 0.37 0.27 1.08 -0.80 0.00 0.00 0.00 175.76 176.68 1raq s ASN 26 N -3.07 6.70 0.00 0.00 0.01 -1.26 -4.36 114.94 112.96 1raq s ASN 26 Ca 0.44 2.12 0.00 0.00 -0.71 0.00 0.00 52.86 54.71 1raq s ASN 26 Cb -0.11 -2.59 0.00 0.00 0.41 0.00 0.00 41.25 38.96 1raq s ASN 26 CO 0.29 -0.54 0.00 0.29 -1.51 0.00 0.00 177.10 175.63 1raq n LYS 27 N -0.01 0.00 -0.06 -0.60 5.02 -1.26 -4.96 118.16 116.29 1raq n LYS 27 Ca 0.05 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.24 1raq n LYS 27 Cb 0.49 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 35.47 1raq n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1raq h VAL 28 N 0.00 1.04 -1.93 -0.18 2.07 -1.85 -3.42 116.25 111.98 1raq h VAL 28 Ca 0.00 -0.10 -0.47 0.00 0.82 0.00 0.00 66.70 66.95 1raq h VAL 28 Cb 0.00 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 30.47 1raq h VAL 28 CO 0.00 0.05 -0.42 -0.83 0.02 0.00 0.00 177.57 176.39 1raq s GLY 29 N -2.42 1.58 0.65 2.17 0.00 0.16 -5.06 107.32 104.40 1raq s GLY 29 Ca -0.13 -1.49 -0.14 0.00 0.00 0.00 0.00 44.72 42.96 1raq s GLY 29 CO 0.70 -1.45 1.07 2.56 0.00 0.00 0.00 173.10 175.98 1raq s PRO 30 N -4.03 3.00 0.28 2.90 0.04 -1.26 -4.66 135.00 131.28 1raq s PRO 30 Ca 0.40 1.18 -0.29 0.00 0.04 0.00 0.00 61.00 62.33 1raq s PRO 30 Cb -0.08 -1.99 -0.10 0.00 0.04 0.00 0.00 34.50 32.37 1raq s PRO 30 CO 0.28 -1.06 1.40 1.21 0.04 0.00 0.00 177.00 178.87 1raq s ASN 31 N -3.04 6.68 0.00 6.66 3.84 -1.26 -4.39 114.94 123.43 1raq s ASN 31 Ca 0.63 2.69 0.25 0.00 0.21 0.00 0.00 52.86 56.64 1raq s ASN 31 Cb -0.17 -2.63 0.50 0.00 -0.55 0.00 0.00 41.25 38.40 1raq s ASN 31 CO 0.44 -0.66 1.41 0.18 -2.79 0.00 0.00 177.10 175.68 1raq n LEU 32 N 1.73 1.68 -4.66 3.21 4.77 -0.34 -4.96 117.00 118.43 1raq n LEU 32 Ca 0.04 -0.56 -0.48 0.00 -0.03 0.00 0.00 56.01 54.99 1raq n LEU 32 Cb 0.41 -0.05 -0.05 0.00 -2.33 0.00 0.00 43.42 41.40 1raq n LEU 32 CO 0.60 0.30 1.22 1.57 -1.33 0.00 0.00 177.39 179.76 1raq n HIS 33 N -0.05 2.18 -1.87 -1.77 -0.00 -1.22 -0.62 115.22 111.88 1raq n HIS 33 Ca 0.13 0.27 -0.09 0.00 0.46 0.00 0.00 57.72 58.48 1raq n HIS 33 Cb 0.42 -2.54 -0.02 0.00 -0.12 0.00 0.00 29.99 27.74 1raq n HIS 33 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1raq n GLY 34 N 3.53 0.35 0.24 1.57 0.00 0.68 -4.96 105.19 106.61 1raq n GLY 34 Ca 0.19 -0.55 -0.01 0.00 0.00 0.00 0.00 46.02 45.64 1raq n GLY 34 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1raq h ILE 35 N 0.00 1.24 -2.99 -0.61 6.09 -1.06 -3.41 117.51 116.77 1raq h ILE 35 Ca -0.20 -1.10 -0.53 0.00 -1.37 0.00 0.00 64.86 61.65 1raq h ILE 35 Cb 0.97 1.28 0.02 0.00 0.47 0.00 0.00 36.82 39.56 1raq h ILE 35 CO 0.26 0.35 0.74 -0.36 -3.07 0.00 0.00 178.15 176.06 1raq s PHE 36 N -4.59 3.19 0.00 2.19 0.08 -1.26 -1.80 117.98 115.79 1raq s PHE 36 Ca -0.06 0.94 0.00 0.00 0.12 0.00 0.00 56.93 57.92 1raq s PHE 36 Cb 0.14 -3.68 0.00 0.00 -0.57 0.00 0.00 43.02 38.92 1raq s PHE 36 CO 0.77 -2.39 0.00 0.41 -0.10 0.00 0.00 175.22 173.91 1raq n GLY 37 N 3.51 0.81 3.90 4.36 0.00 0.48 -5.00 105.19 113.25 1raq n GLY 37 Ca 0.12 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.92 1raq n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1raq s ARG 38 N -0.19 3.20 0.52 1.61 3.52 -0.74 -4.78 118.95 122.08 1raq s ARG 38 Ca 0.00 -0.88 0.02 0.00 -0.13 0.00 0.00 55.73 54.74 1raq s ARG 38 Cb 0.00 -2.75 0.03 0.00 -1.56 0.00 0.00 34.95 30.67 1raq s ARG 38 CO 0.00 0.42 0.72 -1.01 -0.81 0.00 0.00 175.30 174.63 1raq s HIS 39 N -2.02 2.88 0.55 5.12 3.76 -1.26 0.17 115.29 124.49 1raq s HIS 39 Ca 0.33 -0.07 -0.19 0.00 -0.15 0.00 0.00 55.06 54.99 1raq s HIS 39 Cb -0.09 -2.64 -0.06 0.00 1.11 0.00 0.00 32.58 30.91 1raq s HIS 39 CO 0.27 -0.74 1.11 -1.54 -0.85 0.00 0.00 174.74 173.00 1raq s SER 40 N -4.39 5.75 -0.87 1.40 1.04 -0.12 -4.02 113.70 112.50 1raq s SER 40 Ca 0.56 2.12 -0.02 0.00 0.48 0.00 0.00 55.95 59.09 1raq s SER 40 Cb -0.10 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.45 1raq s SER 40 CO 0.37 -1.20 0.24 0.61 0.98 0.00 0.00 173.24 174.25 1raq n GLY 41 N 0.02 0.00 0.00 7.32 0.00 -1.26 -4.72 105.19 106.55 1raq n GLY 41 Ca 0.11 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.81 1raq n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1raq n GLN 42 N -2.40 2.48 -2.00 1.61 1.13 -1.26 -4.95 117.38 112.00 1raq n GLN 42 Ca -0.08 -1.33 -0.42 0.00 -1.94 0.00 0.00 57.00 53.23 1raq n GLN 42 Cb 0.57 -0.92 -0.03 0.00 0.11 0.00 0.00 30.24 29.98 1raq n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1raq s ALA 43 N -0.83 3.71 0.19 -1.58 0.00 -1.26 -4.93 121.76 117.06 1raq s ALA 43 Ca 0.00 1.25 -0.32 0.00 0.00 0.00 0.00 51.96 52.90 1raq s ALA 43 Cb 0.00 -3.62 -0.11 0.00 0.00 0.00 0.00 23.12 19.39 1raq s ALA 43 CO 0.00 -0.82 1.68 -1.21 0.00 0.00 0.00 175.76 175.41 1raq s GLU 44 N 1.54 4.15 0.00 0.00 0.41 -1.26 -2.89 118.70 120.65 1raq s GLU 44 Ca 0.69 2.53 0.00 0.00 -0.41 0.00 0.00 54.97 57.78 1raq s GLU 44 Cb -0.41 -3.14 0.00 0.00 -1.78 0.00 0.00 34.13 28.80 1raq s GLU 44 CO 0.31 -0.72 0.00 0.41 -0.49 0.00 0.00 175.26 174.77 1raq n GLY 45 N 3.93 0.43 3.63 -1.39 0.00 -1.26 -4.99 105.19 105.55 1raq n GLY 45 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 1raq n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1raq s TYR 46 N -1.92 3.07 -1.09 1.61 5.04 -1.14 -5.05 117.35 117.87 1raq s TYR 46 Ca 0.00 0.10 -0.16 0.00 -2.44 0.00 0.00 57.07 54.57 1raq s TYR 46 Cb 0.00 -1.77 0.16 0.00 0.35 0.00 0.00 41.96 40.69 1raq s TYR 46 CO 0.00 0.38 1.31 0.45 -1.34 0.00 0.00 175.55 176.35 1raq s SER 47 N -0.76 6.90 0.80 4.32 0.15 -1.26 -4.93 113.70 118.91 1raq s SER 47 Ca 0.12 -2.62 -0.11 0.00 0.70 0.00 0.00 55.95 54.03 1raq s SER 47 Cb -0.11 -2.40 0.07 0.00 -1.71 0.00 0.00 66.02 61.87 1raq s SER 47 CO 0.02 -0.87 1.10 -0.31 1.20 0.00 0.00 173.24 174.38 1raq s TYR 48 N 2.00 2.84 0.64 3.44 2.02 -1.26 -5.04 117.35 121.99 1raq s TYR 48 Ca 0.39 1.14 -0.10 0.00 -0.37 0.00 0.00 57.07 58.13 1raq s TYR 48 Cb -0.04 -3.12 -0.01 0.00 -0.40 0.00 0.00 41.96 38.39 1raq s TYR 48 CO -0.04 -1.76 1.02 0.95 -1.57 0.00 0.00 175.55 174.16 1raq s THR 49 N -3.16 4.00 0.19 -0.71 -4.23 -1.26 -4.97 115.64 105.50 1raq s THR 49 Ca 0.61 0.50 -0.12 0.00 -1.18 0.00 0.00 61.69 61.50 1raq s THR 49 Cb -0.14 -3.63 0.10 0.00 1.34 0.00 0.00 72.50 70.17 1raq s THR 49 CO 0.54 -0.78 1.83 0.44 -0.54 0.00 0.00 174.62 176.11 1raq h ASP 50 N -0.40 0.58 -0.43 3.99 3.45 -1.96 -3.05 116.42 118.59 1raq h ASP 50 Ca -0.45 0.00 0.06 0.00 0.43 0.00 0.00 57.03 57.08 1raq h ASP 50 Cb 1.23 -0.12 -0.09 0.00 -0.56 0.00 0.00 39.33 39.79 1raq h ASP 50 CO 0.63 0.40 -0.49 0.00 -1.57 0.00 0.00 179.24 178.21 1raq h ALA 51 N 1.26 -0.59 0.34 3.45 0.00 -1.86 -0.22 119.26 121.66 1raq h ALA 51 Ca 0.24 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1raq h ALA 51 Cb 0.03 1.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1raq h ALA 51 CO -0.10 -0.95 -0.43 -0.97 0.00 0.00 0.00 179.25 176.80 1raq h ASN 52 N -0.35 -1.20 -0.82 0.00 -0.73 -1.88 0.65 115.58 111.24 1raq h ASN 52 Ca 0.11 0.10 0.20 0.00 1.87 0.00 0.00 56.30 58.58 1raq h ASN 52 Cb 0.59 0.41 -0.15 0.00 0.27 0.00 0.00 38.32 39.44 1raq h ASN 52 CO -0.60 -0.53 -0.00 0.40 -0.37 0.00 0.00 177.43 176.32 1raq h ILE 53 N -0.79 0.25 0.00 2.57 2.04 -1.39 -0.61 117.51 119.58 1raq h ILE 53 Ca -0.04 -0.03 -0.10 0.00 1.00 0.00 0.00 64.86 65.69 1raq h ILE 53 Cb 0.71 0.16 -0.01 0.00 -0.74 0.00 0.00 36.82 36.93 1raq h ILE 53 CO -0.10 0.01 -0.47 0.11 0.00 0.00 0.00 178.15 177.71 1raq h LYS 54 N 0.08 0.00 -0.28 2.37 1.57 -0.71 -3.01 116.57 116.59 1raq h LYS 54 Ca 0.46 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 59.26 1raq h LYS 54 Cb 0.84 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.13 1raq h LYS 54 CO -0.74 0.47 0.19 -0.22 -0.57 0.00 0.00 179.45 178.57 1raq h LYS 55 N 0.00 0.30 -7.05 3.15 1.63 0.78 -3.46 116.57 111.93 1raq h LYS 55 Ca -0.00 -0.02 -0.60 0.00 -0.85 0.00 0.00 60.65 59.17 1raq h LYS 55 Cb 0.92 -0.07 -0.28 0.00 -0.60 0.00 0.00 32.23 32.20 1raq h LYS 55 CO 0.06 0.20 -0.92 -1.71 -3.45 0.00 0.00 179.45 173.63 1raq n ASN 56 N -4.49 -1.04 -4.76 4.20 4.05 -1.14 -4.90 115.26 107.17 1raq n ASN 56 Ca 0.02 -1.20 -0.41 0.00 0.45 0.00 0.00 54.58 53.44 1raq n ASN 56 Cb 0.12 -1.89 -0.03 0.00 1.23 0.00 0.00 39.78 39.22 1raq n ASN 56 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 177.26 173.52 1raq s VAL 57 N -3.68 2.96 -0.27 3.44 1.01 -1.26 -4.74 120.40 117.87 1raq s VAL 57 Ca 0.49 0.94 -0.15 0.00 0.00 0.00 0.00 61.98 63.26 1raq s VAL 57 Cb -0.28 -3.60 -0.04 0.00 0.00 0.00 0.00 36.38 32.46 1raq s VAL 57 CO 0.99 0.22 0.39 -0.22 0.00 0.00 0.00 175.10 176.48 1raq s LEU 58 N -1.52 4.04 -0.51 3.92 0.20 -1.26 -0.94 118.68 122.62 1raq s LEU 58 Ca 0.49 0.33 -0.27 0.00 0.69 0.00 0.00 54.13 55.36 1raq s LEU 58 Cb -0.37 -2.46 0.03 0.00 -0.43 0.00 0.00 46.19 42.95 1raq s LEU 58 CO 0.48 -0.20 1.07 0.26 -0.29 0.00 0.00 176.35 177.68 1raq s TRP 59 N 2.09 2.79 0.40 5.38 0.52 0.13 -4.84 118.94 125.40 1raq s TRP 59 Ca 0.16 0.47 0.03 0.00 0.02 0.00 0.00 56.10 56.79 1raq s TRP 59 Cb -0.16 -4.30 -0.03 0.00 -1.15 0.00 0.00 33.47 27.83 1raq s TRP 59 CO 0.10 -1.31 0.09 0.16 0.02 0.00 0.00 176.95 176.01 1raq s ASP 60 N 2.57 2.85 0.32 2.95 1.47 -1.26 0.18 116.67 125.76 1raq s ASP 60 Ca 0.42 -1.59 0.00 0.00 1.18 0.00 0.00 52.55 52.57 1raq s ASP 60 Cb -0.09 0.33 0.54 0.00 -0.34 0.00 0.00 42.92 43.36 1raq s ASP 60 CO 0.28 -0.83 1.97 -0.33 0.68 0.00 0.00 175.17 176.94 1raq h GLU 61 N 1.83 0.91 -0.05 2.11 3.07 -1.97 -2.22 114.58 118.26 1raq h GLU 61 Ca -0.38 -0.08 -0.02 0.00 -0.50 0.00 0.00 59.36 58.38 1raq h GLU 61 Cb 1.27 -0.19 -0.00 0.00 -0.84 0.00 0.00 28.75 28.99 1raq h GLU 61 CO 0.63 0.64 -0.07 -0.91 -1.40 0.00 0.00 179.01 177.90 1raq h ASN 62 N 0.93 0.14 -0.54 1.42 4.21 -1.97 -2.48 115.58 117.29 1raq h ASN 62 Ca 0.24 -0.53 0.06 0.00 1.21 0.00 0.00 56.30 57.29 1raq h ASN 62 Cb -0.04 -0.04 -0.05 0.00 -1.12 0.00 0.00 38.32 37.07 1raq h ASN 62 CO -0.05 0.64 0.25 0.78 -1.29 0.00 0.00 177.43 177.76 1raq h ASN 63 N -0.36 0.32 -0.41 5.81 2.35 -1.87 -2.61 115.58 118.81 1raq h ASN 63 Ca 0.00 0.05 -0.01 0.00 -0.55 0.00 0.00 56.30 55.79 1raq h ASN 63 Cb 0.61 -0.01 -0.02 0.00 0.05 0.00 0.00 38.32 38.95 1raq h ASN 63 CO 0.02 0.21 0.22 -0.03 -1.65 0.00 0.00 177.43 176.20 1raq h MET 64 N 0.47 0.61 -0.15 0.81 4.05 -1.44 0.47 114.93 119.75 1raq h MET 64 Ca 0.25 -0.06 -0.14 0.00 -0.28 0.00 0.00 59.70 59.47 1raq h MET 64 Cb 0.22 -0.12 0.00 0.00 -0.80 0.00 0.00 31.60 30.90 1raq h MET 64 CO -0.21 0.46 -0.47 1.03 0.23 0.00 0.00 176.91 177.96 1raq h SER 65 N 0.61 0.66 -0.02 1.39 0.87 -1.07 -1.32 113.55 114.67 1raq h SER 65 Ca 0.16 -0.60 0.00 0.00 -1.23 0.00 0.00 61.79 60.12 1raq h SER 65 Cb 0.05 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 61.81 1raq h SER 65 CO -0.02 1.15 0.00 -0.08 -0.53 0.00 0.00 176.83 177.35 1raq h GLU 66 N 0.21 0.01 -0.51 2.24 4.57 -1.26 -2.50 114.58 117.35 1raq h GLU 66 Ca -0.02 -0.00 0.01 0.00 -1.18 0.00 0.00 59.36 58.17 1raq h GLU 66 Cb 1.09 -0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 29.65 1raq h GLU 66 CO 0.10 0.01 0.32 -0.92 -1.18 0.00 0.00 179.01 177.34 1raq h TYR 67 N 0.01 0.61 0.00 0.92 5.03 -0.93 -2.74 116.97 119.87 1raq h TYR 67 Ca 0.01 0.02 -0.02 0.00 2.58 0.00 0.00 58.73 61.32 1raq h TYR 67 Cb 0.01 -0.20 -0.00 0.00 1.55 0.00 0.00 36.73 38.08 1raq h TYR 67 CO -0.09 0.38 -0.07 -0.07 -1.32 0.00 0.00 178.16 176.99 1raq h LEU 68 N 0.66 0.00 -0.56 2.82 3.38 -1.01 -1.40 115.31 119.21 1raq h LEU 68 Ca 0.19 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.12 1raq h LEU 68 Cb -0.05 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1raq h LEU 68 CO -0.06 0.07 0.21 0.74 0.09 0.00 0.00 178.44 179.49 1raq h THR 69 N 0.00 1.23 -0.25 0.22 2.02 -1.13 0.37 112.91 115.37 1raq h THR 69 Ca -0.00 -0.73 0.14 0.00 0.77 0.00 0.00 66.41 66.59 1raq h THR 69 Cb 0.28 0.66 -0.18 0.00 -1.74 0.00 0.00 68.15 67.17 1raq h THR 69 CO 0.01 0.28 -0.11 0.21 0.37 0.00 0.00 175.52 176.28 1raq s ASN 70 N -6.08 -0.39 0.00 4.18 3.84 -0.99 -3.65 114.94 111.85 1raq s ASN 70 Ca -0.13 -0.15 0.00 0.00 0.21 0.00 0.00 52.86 52.79 1raq s ASN 70 Cb 0.12 0.64 0.00 0.00 -0.55 0.00 0.00 41.25 41.46 1raq s ASN 70 CO 0.79 -0.05 0.00 -2.65 -2.79 0.00 0.00 177.10 172.40 1raq n PRO 71 N 3.99 0.00 0.00 0.43 -0.02 -0.56 -1.38 135.00 137.45 1raq n PRO 71 Ca 0.06 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1raq n PRO 71 Cb 0.62 -0.84 0.00 0.00 -0.02 0.00 0.00 33.50 33.26 1raq n PRO 71 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1raq n LYS 73 N 0.35 0.00 -0.02 -0.52 3.00 -1.26 0.87 118.16 120.58 1raq n LYS 73 Ca 0.00 0.00 -0.16 0.00 -0.00 0.00 0.00 58.31 58.15 1raq n LYS 73 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 35.03 34.93 1raq n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1raq h TYR 74 N 0.00 0.58 -2.81 5.64 3.20 -1.56 -3.39 116.97 118.63 1raq h TYR 74 Ca 0.00 -0.27 -0.61 0.00 3.14 0.00 0.00 58.73 60.99 1raq h TYR 74 Cb 0.00 -0.08 -0.40 0.00 1.54 0.00 0.00 36.73 37.78 1raq h TYR 74 CO 0.00 1.05 -0.72 -0.89 -1.64 0.00 0.00 178.16 175.95 1raq n ILE 75 N -4.30 0.57 -1.67 1.81 5.41 0.25 -5.09 119.36 116.34 1raq n ILE 75 Ca -0.09 -4.33 -0.48 0.00 1.00 0.00 0.00 62.75 58.85 1raq n ILE 75 Cb 0.58 -1.99 -0.05 0.00 -0.71 0.00 0.00 39.64 37.48 1raq n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 1raq n PRO 76 N 2.28 2.03 0.00 0.38 -0.02 -1.26 -1.20 135.00 137.20 1raq n PRO 76 Ca 0.24 0.74 0.00 0.00 -2.02 0.00 0.00 63.50 62.46 1raq n PRO 76 Cb 0.40 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.35 1raq n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1raq n GLY 77 N 3.90 2.43 3.76 -1.23 0.00 -1.26 -4.77 105.19 108.02 1raq n GLY 77 Ca 0.21 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.84 1raq n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1raq s THR 78 N -2.51 2.27 -1.80 2.61 -1.32 -0.34 -4.73 115.64 109.82 1raq s THR 78 Ca 0.00 0.22 0.26 0.00 -1.21 0.00 0.00 61.69 60.96 1raq s THR 78 Cb 0.00 -3.12 0.23 0.00 -1.51 0.00 0.00 72.50 68.10 1raq s THR 78 CO 0.00 0.01 1.50 2.29 -2.21 0.00 0.00 174.62 176.21 1raq n LYS 79 N -0.54 0.89 -1.81 7.08 2.85 -1.26 -4.87 118.16 120.51 1raq n LYS 79 Ca 0.07 -0.57 -0.42 0.00 -1.05 0.00 0.00 58.31 56.35 1raq n LYS 79 Cb 0.44 -1.49 -0.03 0.00 -0.65 0.00 0.00 35.03 33.30 1raq n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1raq s MET 80 N -2.50 4.03 -1.18 -1.58 1.75 -1.26 -4.88 119.30 113.69 1raq s MET 80 Ca 0.24 2.35 -0.04 0.00 -1.25 0.00 0.00 55.69 56.99 1raq s MET 80 Cb 0.19 -4.12 0.22 0.00 2.84 0.00 0.00 34.83 33.96 1raq s MET 80 CO 0.53 -1.06 2.05 0.00 -0.65 0.00 0.00 175.02 175.89 1raq n ALA 81 N 7.88 6.28 -3.95 4.11 0.00 -1.26 -4.88 120.51 128.69 1raq n ALA 81 Ca 0.20 -4.37 -0.29 0.00 0.00 0.00 0.00 53.44 48.98 1raq n ALA 81 Cb 0.42 -2.51 -0.16 0.00 0.00 0.00 0.00 19.45 17.19 1raq n ALA 81 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1raq s PHE 82 N -2.49 1.93 0.39 0.00 2.19 -1.26 -5.03 117.98 113.71 1raq s PHE 82 Ca 0.45 -1.15 0.22 0.00 0.33 0.00 0.00 56.93 56.78 1raq s PHE 82 Cb 0.17 -1.44 1.17 0.00 -1.31 0.00 0.00 43.02 41.61 1raq s PHE 82 CO -0.09 -0.63 1.99 0.78 1.83 0.00 0.00 175.22 179.10 1raq h GLY 83 N 8.08 0.00 0.00 13.12 0.00 -1.96 -3.40 103.07 118.92 1raq h GLY 83 Ca -0.30 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.03 1raq h GLY 83 CO 0.45 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.60 1raq n GLY 84 N -0.64 3.31 3.17 4.60 0.00 -1.26 -4.47 105.19 109.90 1raq n GLY 84 Ca -0.02 -1.94 -0.36 0.00 0.00 0.00 0.00 46.02 43.71 1raq n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1raq s LEU 85 N 0.00 4.44 0.17 0.99 1.43 0.13 -4.94 118.68 120.90 1raq s LEU 85 Ca 0.00 -1.52 -0.00 0.00 -1.03 0.00 0.00 54.13 51.57 1raq s LEU 85 Cb 0.00 -1.78 0.02 0.00 0.03 0.00 0.00 46.19 44.46 1raq s LEU 85 CO 0.00 -0.37 1.39 0.11 0.23 0.00 0.00 176.35 177.71 1raq h LYS 86 N 8.05 0.32 -6.11 1.70 1.57 -1.85 -3.35 116.57 116.90 1raq h LYS 86 Ca -0.18 -0.31 -0.56 0.00 -1.87 0.00 0.00 60.65 57.73 1raq h LYS 86 Cb 1.06 0.08 -0.05 0.00 0.08 0.00 0.00 32.23 33.40 1raq h LYS 86 CO 0.60 0.98 0.35 0.15 -0.57 0.00 0.00 179.45 180.96 1raq s LYS 87 N -3.41 4.40 0.48 3.15 1.02 -1.26 -4.95 119.74 119.18 1raq s LYS 87 Ca -0.05 1.13 0.13 0.00 0.02 0.00 0.00 55.97 57.21 1raq s LYS 87 Cb 0.10 -3.52 1.13 0.00 -0.52 0.00 0.00 37.83 35.03 1raq s LYS 87 CO 0.84 -0.18 2.11 1.49 -0.92 0.00 0.00 175.35 178.69 1raq h GLU 88 N 7.05 0.15 -0.49 1.68 4.81 -2.00 -2.21 114.58 123.57 1raq h GLU 88 Ca -0.35 -0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 58.83 1raq h GLU 88 Cb 1.17 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.49 1raq h GLU 88 CO 0.80 0.12 0.13 1.57 -0.73 0.00 0.00 179.01 180.90 1raq h LYS 89 N 0.16 0.77 -0.46 1.92 2.10 -1.98 0.15 116.57 119.23 1raq h LYS 89 Ca 0.04 -0.18 -0.01 0.00 -2.00 0.00 0.00 60.65 58.50 1raq h LYS 89 Cb 0.01 -0.10 -0.02 0.00 -0.90 0.00 0.00 32.23 31.21 1raq h LYS 89 CO -0.01 0.75 0.24 -0.44 -2.00 0.00 0.00 179.45 177.99 1raq h ASP 90 N 0.66 0.59 -0.86 7.07 3.45 -1.85 -1.74 116.42 123.74 1raq h ASP 90 Ca 0.15 -0.11 -0.02 0.00 0.43 0.00 0.00 57.03 57.48 1raq h ASP 90 Cb 0.31 -0.15 -0.04 0.00 -0.56 0.00 0.00 39.33 38.89 1raq h ASP 90 CO -0.00 0.53 0.45 0.03 -1.57 0.00 0.00 179.24 178.67 1raq h ARG 91 N 0.61 1.22 -0.37 3.56 3.08 -1.06 -0.21 114.38 121.20 1raq h ARG 91 Ca 0.16 -0.16 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 1raq h ARG 91 Cb 0.08 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 29.88 1raq h ARG 91 CO -0.02 0.92 0.21 -0.91 -1.07 0.00 0.00 179.97 179.09 1raq h ASN 92 N 1.22 0.46 0.53 7.04 2.35 -0.80 0.79 115.58 127.17 1raq h ASN 92 Ca 0.30 -0.08 -0.02 0.00 -0.55 0.00 0.00 56.30 55.95 1raq h ASN 92 Cb 0.07 -0.12 -0.00 0.00 0.05 0.00 0.00 38.32 38.32 1raq h ASN 92 CO -0.04 0.41 -0.31 0.44 -1.65 0.00 0.00 177.43 176.27 1raq h ASP 93 N 0.48 -0.77 -0.20 5.81 3.32 -1.09 -0.85 116.42 123.11 1raq h ASP 93 Ca 0.13 0.04 0.05 0.00 0.02 0.00 0.00 57.03 57.27 1raq h ASP 93 Cb 0.05 0.22 -0.05 0.00 0.22 0.00 0.00 39.33 39.77 1raq h ASP 93 CO -0.02 -0.49 -0.13 0.25 -1.72 0.00 0.00 179.24 177.13 1raq h LEU 94 N -0.79 -0.41 -2.15 1.55 5.85 -0.85 -1.20 115.31 117.31 1raq h LEU 94 Ca -0.06 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 1raq h LEU 94 Cb 0.64 0.22 -0.00 0.00 0.37 0.00 0.00 40.66 41.88 1raq h LEU 94 CO 0.07 -0.16 -0.03 0.40 -0.34 0.00 0.00 178.44 178.39 1raq h ILE 95 N -0.12 0.79 -0.36 4.05 2.04 -0.82 0.22 117.51 123.32 1raq h ILE 95 Ca 0.12 -0.09 -0.10 0.00 1.00 0.00 0.00 64.86 65.78 1raq h ILE 95 Cb 0.29 1.05 -0.01 0.00 -0.74 0.00 0.00 36.82 37.41 1raq h ILE 95 CO -0.28 0.02 -0.16 0.74 0.00 0.00 0.00 178.15 178.48 1raq h THR 96 N 0.00 1.28 -0.18 -0.27 2.02 0.03 -0.43 112.91 115.36 1raq h THR 96 Ca -0.00 -1.27 -0.02 0.00 0.77 0.00 0.00 66.41 65.89 1raq h THR 96 Cb 0.05 1.34 -0.01 0.00 -1.74 0.00 0.00 68.15 67.80 1raq h THR 96 CO 0.00 0.42 0.03 0.22 0.37 0.00 0.00 175.52 176.56 1raq h TYR 97 N 0.53 0.30 -0.39 3.16 3.20 -0.61 -2.75 116.97 120.40 1raq h TYR 97 Ca 0.08 -0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.89 1raq h TYR 97 Cb 0.69 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.86 1raq h TYR 97 CO 0.06 0.43 0.17 -0.07 -1.64 0.00 0.00 178.16 177.11 1raq h LEU 98 N 0.08 0.53 -0.76 2.82 3.38 -0.46 0.45 115.31 121.35 1raq h LEU 98 Ca 0.05 -0.15 0.16 0.00 0.09 0.00 0.00 57.88 58.04 1raq h LEU 98 Cb 0.29 -0.14 -0.14 0.00 0.09 0.00 0.00 40.66 40.77 1raq h LEU 98 CO 0.00 0.53 -0.09 0.50 0.09 0.00 0.00 178.44 179.47 1raq h LYS 99 N 0.49 0.04 0.05 1.13 3.11 -1.11 0.30 116.57 120.59 1raq h LYS 99 Ca 0.13 -0.00 -0.00 0.00 -2.81 0.00 0.00 60.65 57.97 1raq h LYS 99 Cb 0.15 -0.01 0.00 0.00 -1.00 0.00 0.00 32.23 31.37 1raq h LYS 99 CO -0.01 0.03 -0.02 1.57 -2.81 0.00 0.00 179.45 178.20 1raq h LYS 100 N 0.05 -0.07 0.02 1.90 5.09 -1.16 -3.36 116.57 119.04 1raq h LYS 100 Ca 0.39 0.00 -0.21 0.00 0.09 0.00 0.00 60.65 60.93 1raq h LYS 100 Cb 0.66 0.02 -0.01 0.00 0.10 0.00 0.00 32.23 32.99 1raq h LYS 100 CO -0.73 0.55 -0.95 0.00 -2.09 0.00 0.00 179.45 176.23 1raq h ALA 101 N 0.02 0.43 0.00 0.07 0.00 0.16 -3.28 119.26 116.67 1raq h ALA 101 Ca -0.01 -0.78 0.00 0.00 0.00 0.00 0.00 54.91 54.13 1raq h ALA 101 Cb 0.64 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1raq h ALA 101 CO 0.01 0.98 0.00 0.00 0.00 0.00 0.00 179.25 180.24