#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2orl n GLU -4 N 0.00 0.56 -2.76 -2.82 0.00 -1.26 -5.15 120.64 109.21 2orl n GLU -4 Ca 0.00 -2.19 -0.41 0.00 0.00 0.00 0.00 57.16 54.57 2orl n GLU -4 Cb 0.00 -1.48 -0.05 0.00 0.00 0.00 0.00 31.44 29.91 2orl n GLU -4 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.13 177.25 2orl s PHE -3 N 0.60 3.88 -0.04 4.31 5.36 -1.26 -4.81 117.98 126.02 2orl s PHE -3 Ca 0.31 1.82 0.01 0.00 -0.96 0.00 0.00 56.93 58.12 2orl s PHE -3 Cb 0.07 -3.00 0.02 0.00 -0.34 0.00 0.00 43.02 39.77 2orl s PHE -3 CO -0.12 0.32 -0.04 0.21 -1.46 0.00 0.00 175.22 174.13 2orl s LYS -2 N -0.52 0.79 0.45 10.12 2.47 -1.26 -5.14 119.74 126.66 2orl s LYS -2 Ca 0.44 -0.10 -0.25 0.00 -1.56 0.00 0.00 55.97 54.50 2orl s LYS -2 Cb -0.24 -0.81 -0.08 0.00 -1.46 0.00 0.00 37.83 35.24 2orl s LYS -2 CO 0.30 -0.08 1.38 0.00 0.16 0.00 0.00 175.35 177.11 2orl n ALA -1 N 4.03 1.79 -2.59 3.13 0.00 -1.26 -4.18 120.51 121.44 2orl n ALA -1 Ca -0.25 0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2orl n ALA -1 Cb 0.51 -2.36 0.00 0.00 0.00 0.00 0.00 19.45 17.60 2orl n ALA -1 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2orl n GLY 1 N 0.66 3.83 3.58 0.00 0.00 -1.26 -4.85 105.19 107.15 2orl n GLY 1 Ca 0.06 -1.70 -0.16 0.00 0.00 0.00 0.00 46.02 44.22 2orl n GLY 1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2orl s SER 2 N 0.17 -0.71 0.33 1.61 0.01 -1.26 -5.03 113.70 108.83 2orl s SER 2 Ca 0.00 1.13 0.10 0.00 1.31 0.00 0.00 55.95 58.49 2orl s SER 2 Cb 0.00 1.07 0.87 0.00 0.21 0.00 0.00 66.02 68.17 2orl s SER 2 CO 0.00 -0.40 1.76 0.00 0.41 0.00 0.00 173.24 175.01 2orl h ALA 3 N 4.14 1.83 -0.00 1.44 0.00 -1.90 0.03 119.26 124.80 2orl h ALA 3 Ca -0.28 0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2orl h ALA 3 Cb 1.15 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2orl h ALA 3 CO 0.19 -0.25 0.00 1.17 0.00 0.00 0.00 179.25 180.36 2orl n LYS 4 N -4.79 1.02 -0.03 0.00 4.81 -1.26 -2.99 118.16 114.92 2orl n LYS 4 Ca 0.25 -0.03 -0.08 0.00 -0.87 0.00 0.00 58.31 57.59 2orl n LYS 4 Cb 0.70 -1.32 -0.03 0.00 0.02 0.00 0.00 35.03 34.41 2orl n LYS 4 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 2orl n LYS 5 N -0.79 0.18 0.28 1.64 5.02 -0.07 -4.56 118.16 119.86 2orl n LYS 5 Ca 0.15 0.08 0.12 0.00 -2.02 0.00 0.00 58.31 56.64 2orl n LYS 5 Cb 0.08 -0.81 0.78 0.00 -0.02 0.00 0.00 35.03 35.06 2orl n LYS 5 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 2orl h GLY 6 N -0.32 0.00 0.95 0.72 0.00 -1.52 -2.95 103.07 99.96 2orl h GLY 6 Ca -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.15 2orl h GLY 6 CO -0.10 0.00 -0.19 0.00 0.00 0.00 0.00 176.54 176.26 2orl h ALA 7 N 2.00 -0.52 -1.29 3.60 0.00 -1.77 -2.78 119.26 118.50 2orl h ALA 7 Ca 0.00 -0.13 0.40 0.00 0.00 0.00 0.00 54.91 55.18 2orl h ALA 7 Cb 0.01 0.20 -0.11 0.00 0.00 0.00 0.00 17.79 17.88 2orl h ALA 7 CO -0.00 -0.76 0.84 1.79 0.00 0.00 0.00 179.25 181.12 2orl h THR 8 N -0.57 0.22 0.00 0.00 1.35 -1.76 0.23 112.91 112.37 2orl h THR 8 Ca -0.05 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.76 2orl h THR 8 Cb 0.43 0.06 0.00 0.00 -1.73 0.00 0.00 68.15 66.91 2orl h THR 8 CO 0.09 0.03 0.00 0.18 -0.25 0.00 0.00 175.52 175.56 2orl n LEU 9 N -4.61 1.31 -0.31 3.87 7.99 -1.06 -3.40 117.00 120.79 2orl n LEU 9 Ca 0.34 0.23 0.16 0.00 -0.01 0.00 0.00 56.01 56.74 2orl n LEU 9 Cb 1.34 0.00 0.33 0.00 -0.11 0.00 0.00 43.42 44.98 2orl n LEU 9 CO 0.24 0.00 0.93 0.15 -1.51 0.00 0.00 177.39 177.21 2orl h PHE 10 N 0.00 0.35 0.00 -1.77 3.04 -1.44 0.41 116.94 117.53 2orl h PHE 10 Ca 0.00 0.05 0.00 0.00 3.98 0.00 0.00 57.97 62.00 2orl h PHE 10 Cb 0.00 -0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.51 2orl h PHE 10 CO 0.00 -0.29 0.00 1.17 -2.02 0.00 0.00 178.31 177.17 2orl n LYS 11 N -5.28 0.46 0.00 1.11 3.00 0.79 0.16 118.16 118.39 2orl n LYS 11 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.55 2orl n LYS 11 Cb 0.78 -1.33 0.00 0.00 0.00 0.00 0.00 35.03 34.49 2orl n LYS 11 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 2orl n THR 12 N -0.83 0.00 0.75 3.15 -1.04 0.21 -4.53 114.28 111.99 2orl n THR 12 Ca 0.07 0.00 0.11 0.00 -2.04 0.00 0.00 64.05 62.19 2orl n THR 12 Cb 0.03 -0.01 0.00 0.00 -1.82 0.00 0.00 70.33 68.53 2orl n THR 12 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 2orl n ARG 13 N -0.70 0.17 0.00 -2.82 5.12 0.12 -4.55 116.66 114.00 2orl n ARG 13 Ca 0.00 -0.02 0.00 0.00 -1.93 0.00 0.00 57.85 55.90 2orl n ARG 13 Cb 0.01 -1.54 0.00 0.00 -1.16 0.00 0.00 32.46 29.77 2orl n ARG 13 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2orl h LEU 15 N 0.00 0.89 -1.54 0.00 5.85 -0.52 -1.61 115.31 118.37 2orl h LEU 15 Ca 0.00 0.06 0.49 0.00 0.84 0.00 0.00 57.88 59.27 2orl h LEU 15 Cb 0.27 -0.12 -0.12 0.00 0.37 0.00 0.00 40.66 41.06 2orl h LEU 15 CO 0.00 0.44 1.00 0.06 -0.34 0.00 0.00 178.44 179.60 2orl h GLN 16 N 0.93 0.02 0.00 1.25 3.07 -1.86 -3.12 115.11 115.41 2orl h GLN 16 Ca 0.51 -0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.25 2orl h GLN 16 Cb 0.59 -0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.15 2orl h GLN 16 CO -0.29 0.01 -0.73 0.00 0.09 0.00 0.00 178.83 177.91 2orl n HIS 18 N -1.73 -2.47 -3.67 0.00 8.25 -0.63 -0.60 115.22 114.37 2orl n HIS 18 Ca 0.00 -1.54 -0.11 0.00 -0.26 0.00 0.00 57.72 55.81 2orl n HIS 18 Cb 0.36 -0.40 -0.11 0.00 1.12 0.00 0.00 29.99 30.96 2orl n HIS 18 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 2orl s THR 19 N -1.62 -0.44 0.07 1.59 -4.23 -1.26 -4.54 115.64 105.21 2orl s THR 19 Ca 0.44 0.20 0.16 0.00 -1.18 0.00 0.00 61.69 61.31 2orl s THR 19 Cb -0.04 -0.56 0.08 0.00 1.34 0.00 0.00 72.50 73.32 2orl s THR 19 CO 0.28 0.08 1.60 1.62 -0.54 0.00 0.00 174.62 177.67 2orl h VAL 20 N 6.10 0.96 -2.28 2.29 3.04 -1.94 -2.82 116.25 121.61 2orl h VAL 20 Ca -0.20 -1.91 -0.48 0.00 -1.01 0.00 0.00 66.70 63.10 2orl h VAL 20 Cb 1.12 2.16 -0.02 0.00 -2.01 0.00 0.00 31.29 32.55 2orl h VAL 20 CO 0.17 0.46 -0.44 -1.61 -1.01 0.00 0.00 177.57 175.14 2orl s GLU 21 N -3.34 3.42 0.00 4.17 8.01 -1.26 -3.80 118.70 125.91 2orl s GLU 21 Ca 0.01 -0.73 0.28 0.00 0.01 0.00 0.00 54.97 54.54 2orl s GLU 21 Cb 0.10 -2.90 1.45 0.00 -4.31 0.00 0.00 34.13 28.47 2orl s GLU 21 CO 0.72 0.45 1.96 1.63 0.01 0.00 0.00 175.26 180.03 2orl n LYS 22 N -1.20 1.27 0.00 1.61 5.02 -1.26 -3.75 118.16 119.85 2orl n LYS 22 Ca -0.08 -0.39 0.13 0.00 -2.02 0.00 0.00 58.31 55.94 2orl n LYS 22 Cb 0.56 -1.46 0.34 0.00 -0.02 0.00 0.00 35.03 34.46 2orl n LYS 22 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2orl n GLY 23 N 1.04 -0.77 3.69 0.72 0.00 -1.26 -4.88 105.19 103.73 2orl n GLY 23 Ca 0.21 -0.39 -0.40 0.00 0.00 0.00 0.00 46.02 45.43 2orl n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2orl s GLY 24 N -2.62 2.29 0.38 -0.02 0.00 -1.25 -5.05 107.32 101.06 2orl s GLY 24 Ca 0.21 -0.01 -0.28 0.00 0.00 0.00 0.00 44.72 44.64 2orl s GLY 24 CO 0.57 1.38 1.44 2.56 0.00 0.00 0.00 173.10 179.05 2orl s PRO 25 N 1.56 4.06 -0.24 2.90 0.04 -1.26 -4.87 135.00 137.20 2orl s PRO 25 Ca 0.35 2.48 -0.31 0.00 0.04 0.00 0.00 61.00 63.57 2orl s PRO 25 Cb -0.17 -2.92 -0.07 0.00 0.04 0.00 0.00 34.50 31.38 2orl s PRO 25 CO 0.14 -0.53 2.19 0.72 0.04 0.00 0.00 177.00 179.55 2orl n HIS 26 N 0.38 1.89 0.00 0.56 8.25 -1.26 -4.93 115.22 120.11 2orl n HIS 26 Ca 0.02 -0.01 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 2orl n HIS 26 Cb 0.40 -2.67 0.00 0.00 1.12 0.00 0.00 29.99 28.84 2orl n HIS 26 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2orl n LYS 27 N 8.44 1.67 0.28 -0.41 5.02 -1.25 -4.89 118.16 127.02 2orl n LYS 27 Ca 0.33 0.00 0.15 0.00 -2.02 0.00 0.00 58.31 56.77 2orl n LYS 27 Cb 0.37 0.00 0.78 0.00 -0.02 0.00 0.00 35.03 36.16 2orl n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2orl h VAL 28 N 0.00 0.34 -3.69 -0.18 2.07 -1.80 -3.43 116.25 109.56 2orl h VAL 28 Ca 0.00 -0.50 -0.52 0.00 0.82 0.00 0.00 66.70 66.51 2orl h VAL 28 Cb 0.00 1.37 -0.20 0.00 -1.52 0.00 0.00 31.29 30.94 2orl h VAL 28 CO 0.00 0.08 -0.80 -0.83 0.02 0.00 0.00 177.57 176.04 2orl s GLY 29 N -4.19 1.24 0.93 2.17 0.00 0.23 -4.98 107.32 102.71 2orl s GLY 29 Ca -0.02 -1.31 -0.12 0.00 0.00 0.00 0.00 44.72 43.27 2orl s GLY 29 CO 0.55 -1.34 1.10 2.56 0.00 0.00 0.00 173.10 175.97 2orl s PRO 30 N -2.27 0.97 0.16 2.90 0.04 -1.26 -4.37 135.00 131.17 2orl s PRO 30 Ca 0.09 0.64 -0.30 0.00 0.04 0.00 0.00 61.00 61.47 2orl s PRO 30 Cb -0.08 -1.79 -0.08 0.00 0.04 0.00 0.00 34.50 32.59 2orl s PRO 30 CO 0.05 -2.39 1.25 1.21 0.04 0.00 0.00 177.00 177.16 2orl s ASN 31 N -3.52 7.00 0.00 6.66 3.84 -1.26 -4.29 114.94 123.37 2orl s ASN 31 Ca 0.64 2.27 0.20 0.00 0.21 0.00 0.00 52.86 56.18 2orl s ASN 31 Cb -0.18 -2.60 0.15 0.00 -0.55 0.00 0.00 41.25 38.08 2orl s ASN 31 CO 0.57 -0.46 1.14 0.18 -2.79 0.00 0.00 177.10 175.73 2orl n LEU 32 N 2.89 2.66 -4.56 3.21 4.77 -1.06 -4.85 117.00 120.06 2orl n LEU 32 Ca 0.06 -0.99 -0.33 0.00 -0.03 0.00 0.00 56.01 54.72 2orl n LEU 32 Cb 0.44 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.49 2orl n LEU 32 CO 0.57 0.46 1.42 -2.28 -1.33 0.00 0.00 177.39 176.23 2orl s HIS 33 N -1.73 1.90 0.00 -1.77 2.46 -1.25 -2.75 115.29 112.15 2orl s HIS 33 Ca 0.23 0.43 0.00 0.00 0.47 0.00 0.00 55.06 56.19 2orl s HIS 33 Cb 0.17 -4.19 0.00 0.00 -0.13 0.00 0.00 32.58 28.43 2orl s HIS 33 CO 0.27 -1.96 0.00 0.41 -2.47 0.00 0.00 174.74 170.99 2orl n GLY 34 N 6.41 1.47 0.29 1.59 0.00 -1.26 -4.90 105.19 108.79 2orl n GLY 34 Ca 0.31 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.26 2orl n GLY 34 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 2orl h ILE 35 N 0.00 1.23 -1.75 -0.61 3.07 -1.87 -3.41 117.51 114.17 2orl h ILE 35 Ca 0.00 -0.62 -0.61 0.00 1.55 0.00 0.00 64.86 65.18 2orl h ILE 35 Cb 0.00 0.37 -0.00 0.00 -0.27 0.00 0.00 36.82 36.92 2orl h ILE 35 CO 0.00 0.26 1.38 0.49 -1.05 0.00 0.00 178.15 179.23 2orl n PHE 36 N -4.46 1.96 0.00 0.16 3.72 -1.25 -0.99 117.46 116.60 2orl n PHE 36 Ca 0.05 -0.01 0.00 0.00 -0.05 0.00 0.00 57.45 57.45 2orl n PHE 36 Cb 0.12 -2.66 0.00 0.00 -0.94 0.00 0.00 39.48 35.99 2orl n PHE 36 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2orl n GLY 37 N 5.67 0.56 3.73 1.37 0.00 0.40 -5.01 105.19 111.90 2orl n GLY 37 Ca 0.31 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.09 2orl n GLY 37 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2orl s ARG 38 N -0.78 2.21 0.45 1.61 0.52 -0.16 -4.91 118.95 117.90 2orl s ARG 38 Ca 0.00 -1.85 0.01 0.00 -0.52 0.00 0.00 55.73 53.38 2orl s ARG 38 Cb 0.00 -1.97 0.00 0.00 0.52 0.00 0.00 34.95 33.51 2orl s ARG 38 CO 0.00 -0.10 0.66 -1.01 0.02 0.00 0.00 175.30 174.87 2orl s HIS 39 N -2.60 3.13 0.21 -0.53 3.76 -1.26 -0.23 115.29 117.77 2orl s HIS 39 Ca 0.40 0.11 -0.30 0.00 -0.15 0.00 0.00 55.06 55.13 2orl s HIS 39 Cb 0.04 -2.35 -0.09 0.00 1.11 0.00 0.00 32.58 31.28 2orl s HIS 39 CO 0.22 -0.41 1.37 -1.12 -0.85 0.00 0.00 174.74 173.96 2orl s SER 40 N -4.25 6.79 0.00 1.40 0.01 -0.48 -3.89 113.70 113.29 2orl s SER 40 Ca 0.50 2.50 0.00 0.00 1.31 0.00 0.00 55.95 60.26 2orl s SER 40 Cb -0.10 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.52 2orl s SER 40 CO 0.37 -0.61 0.00 0.61 0.41 0.00 0.00 173.24 174.02 2orl n GLY 41 N 2.43 0.74 1.65 3.44 0.00 -1.26 -4.23 105.19 107.97 2orl n GLY 41 Ca 0.07 -0.42 -0.09 0.00 0.00 0.00 0.00 46.02 45.59 2orl n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2orl n GLN 42 N -0.52 2.36 -2.25 1.61 6.02 -1.25 -4.92 117.38 118.43 2orl n GLN 42 Ca 0.00 -3.59 -0.41 0.00 -0.01 0.00 0.00 57.00 52.98 2orl n GLN 42 Cb 0.35 -1.75 -0.03 0.00 1.02 0.00 0.00 30.24 29.83 2orl n GLN 42 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2orl s ALA 43 N -3.16 3.50 -1.11 -1.58 0.00 -1.26 -4.93 121.76 113.22 2orl s ALA 43 Ca 0.42 1.07 -0.20 0.00 0.00 0.00 0.00 51.96 53.26 2orl s ALA 43 Cb 0.38 -3.47 -0.06 0.00 0.00 0.00 0.00 23.12 19.98 2orl s ALA 43 CO -0.03 -0.50 1.97 0.39 0.00 0.00 0.00 175.76 177.59 2orl n GLU 44 N 2.55 2.11 0.00 0.00 4.71 -1.26 -3.23 120.64 125.51 2orl n GLU 44 Ca 0.05 -2.39 0.00 0.00 -0.01 0.00 0.00 57.16 54.81 2orl n GLU 44 Cb 0.43 -3.28 0.00 0.00 -1.01 0.00 0.00 31.44 27.58 2orl n GLU 44 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2orl n GLY 45 N 4.86 1.93 2.93 0.62 0.00 -1.26 -5.07 105.19 109.20 2orl n GLY 45 Ca 0.49 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.39 2orl n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2orl s TYR 46 N -2.00 -0.06 0.11 1.61 6.14 -1.20 -5.02 117.35 116.92 2orl s TYR 46 Ca 0.00 0.17 -0.11 0.00 0.64 0.00 0.00 57.07 57.77 2orl s TYR 46 Cb 0.00 0.01 -0.06 0.00 0.42 0.00 0.00 41.96 42.33 2orl s TYR 46 CO 0.00 -0.04 0.45 -1.54 0.64 0.00 0.00 175.55 175.06 2orl s SER 47 N 0.11 6.67 0.32 4.32 1.04 -1.26 -4.46 113.70 120.45 2orl s SER 47 Ca -0.01 0.86 0.09 0.00 0.48 0.00 0.00 55.95 57.37 2orl s SER 47 Cb -0.01 -2.20 -0.05 0.00 0.10 0.00 0.00 66.02 63.86 2orl s SER 47 CO -0.00 0.13 0.07 -0.31 0.98 0.00 0.00 173.24 174.10 2orl s TYR 48 N -1.47 2.65 0.83 5.02 1.51 -1.26 -5.04 117.35 119.60 2orl s TYR 48 Ca 0.36 -0.36 -0.12 0.00 -1.01 0.00 0.00 57.07 55.94 2orl s TYR 48 Cb -0.14 -1.49 0.09 0.00 -0.11 0.00 0.00 41.96 40.32 2orl s TYR 48 CO 0.19 0.45 1.15 0.95 -1.11 0.00 0.00 175.55 177.17 2orl s THR 49 N -2.43 2.31 0.46 -0.71 -4.23 -1.26 -4.91 115.64 104.87 2orl s THR 49 Ca 0.35 0.10 0.14 0.00 -1.18 0.00 0.00 61.69 61.10 2orl s THR 49 Cb -0.03 -2.98 0.31 0.00 1.34 0.00 0.00 72.50 71.14 2orl s THR 49 CO 0.21 -0.13 2.04 -0.78 -0.54 0.00 0.00 174.62 175.42 2orl h ASP 50 N -1.17 0.26 0.52 3.99 3.58 -1.98 -2.85 116.42 118.78 2orl h ASP 50 Ca -0.48 -0.00 -0.29 0.00 0.42 0.00 0.00 57.03 56.68 2orl h ASP 50 Cb 1.31 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 42.29 2orl h ASP 50 CO 0.64 0.17 -1.49 0.00 -2.88 0.00 0.00 179.24 175.68 2orl h ALA 51 N 1.78 0.33 -0.01 -0.78 0.00 -1.89 -3.23 119.26 115.47 2orl h ALA 51 Ca 0.18 -1.12 -0.25 0.00 0.00 0.00 0.00 54.91 53.72 2orl h ALA 51 Cb 0.32 0.25 0.01 0.00 0.00 0.00 0.00 17.79 18.37 2orl h ALA 51 CO -0.04 1.20 -0.99 -0.97 0.00 0.00 0.00 179.25 178.45 2orl h ASN 52 N 0.05 0.77 0.07 0.00 -0.73 -1.89 -3.23 115.58 110.62 2orl h ASN 52 Ca -0.22 -0.61 -0.00 0.00 1.87 0.00 0.00 56.30 57.34 2orl h ASN 52 Cb 1.99 -0.23 0.00 0.00 0.27 0.00 0.00 38.32 40.34 2orl h ASN 52 CO 0.15 1.41 -0.04 0.40 -0.37 0.00 0.00 177.43 178.98 2orl h ILE 53 N 0.34 0.00 -0.45 2.57 2.04 -1.67 -2.98 117.51 117.36 2orl h ILE 53 Ca -0.11 -0.05 0.13 0.00 1.00 0.00 0.00 64.86 65.83 2orl h ILE 53 Cb 1.64 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.70 2orl h ILE 53 CO 0.19 0.00 0.85 0.29 0.00 0.00 0.00 178.15 179.47 2orl n LYS 54 N -2.41 0.02 0.11 2.37 5.02 -1.22 -0.64 118.16 121.41 2orl n LYS 54 Ca -0.01 0.74 -0.18 0.00 -2.02 0.00 0.00 58.31 56.84 2orl n LYS 54 Cb 0.04 -1.91 -0.14 0.00 -0.02 0.00 0.00 35.03 33.00 2orl n LYS 54 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 2orl h LYS 55 N 0.00 0.33 -5.71 1.97 1.63 -1.54 -3.48 116.57 109.77 2orl h LYS 55 Ca 0.21 -0.56 -0.36 0.00 -0.85 0.00 0.00 60.65 59.10 2orl h LYS 55 Cb 1.90 0.21 -0.19 0.00 -0.60 0.00 0.00 32.23 33.55 2orl h LYS 55 CO -0.00 1.25 -0.54 0.09 -3.45 0.00 0.00 179.45 176.80 2orl n ASN 56 N -3.56 -0.48 -4.71 4.20 3.02 0.19 -4.87 115.26 109.06 2orl n ASN 56 Ca -0.11 -0.73 -0.42 0.00 -0.03 0.00 0.00 54.58 53.29 2orl n ASN 56 Cb 1.04 -0.92 -0.03 0.00 -0.61 0.00 0.00 39.78 39.26 2orl n ASN 56 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 2orl s VAL 57 N -2.84 3.11 -0.67 2.41 1.01 -1.26 -4.20 120.40 117.96 2orl s VAL 57 Ca 0.31 0.74 -0.27 0.00 0.00 0.00 0.00 61.98 62.76 2orl s VAL 57 Cb -0.18 -3.47 0.00 0.00 0.00 0.00 0.00 36.38 32.73 2orl s VAL 57 CO 0.59 0.04 1.61 -0.22 0.00 0.00 0.00 175.10 177.12 2orl s LEU 58 N 1.52 3.23 -0.33 3.92 2.96 -1.26 -1.38 118.68 127.34 2orl s LEU 58 Ca 0.68 -0.02 -0.29 0.00 -0.22 0.00 0.00 54.13 54.28 2orl s LEU 58 Cb -0.39 -2.54 -0.07 0.00 0.50 0.00 0.00 46.19 43.69 2orl s LEU 58 CO 0.30 -2.15 2.28 0.79 -1.32 0.00 0.00 176.35 176.25 2orl n TRP 59 N 11.31 1.73 -3.68 5.38 5.03 0.68 -4.68 117.44 133.20 2orl n TRP 59 Ca 0.13 0.02 0.00 0.00 3.03 0.00 0.00 57.50 60.68 2orl n TRP 59 Cb 0.51 -2.66 0.00 0.00 -1.03 0.00 0.00 31.31 28.13 2orl n TRP 59 CO 0.00 0.00 0.00 -0.40 -0.03 0.00 0.00 177.69 177.26 2orl n ASP 60 N 12.28 0.83 -0.07 -0.99 5.75 -1.26 -0.45 116.55 132.63 2orl n ASP 60 Ca 0.35 -0.68 -0.10 0.00 -0.01 0.00 0.00 54.79 54.35 2orl n ASP 60 Cb 0.42 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.47 2orl n ASP 60 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 2orl h GLU 61 N 0.00 0.36 0.05 0.11 4.57 -2.00 -2.10 114.58 115.57 2orl h GLU 61 Ca 0.00 -0.06 -0.00 0.00 -1.18 0.00 0.00 59.36 58.12 2orl h GLU 61 Cb 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.53 2orl h GLU 61 CO 0.00 0.38 -0.02 -0.97 -1.18 0.00 0.00 179.01 177.22 2orl h ASN 62 N 0.26 -0.05 -0.57 1.04 -1.24 -1.97 -3.22 115.58 109.83 2orl h ASN 62 Ca 0.08 -0.62 0.07 0.00 0.71 0.00 0.00 56.30 56.54 2orl h ASN 62 Cb 0.15 0.01 -0.06 0.00 0.73 0.00 0.00 38.32 39.15 2orl h ASN 62 CO -0.01 0.66 0.26 0.78 -1.29 0.00 0.00 177.43 177.83 2orl h ASN 63 N -0.84 0.33 -0.74 1.15 2.35 -1.83 -2.18 115.58 113.82 2orl h ASN 63 Ca -0.01 0.05 -0.02 0.00 -0.55 0.00 0.00 56.30 55.77 2orl h ASN 63 Cb 0.67 -0.01 -0.03 0.00 0.05 0.00 0.00 38.32 39.00 2orl h ASN 63 CO 0.01 0.22 0.37 -0.03 -1.65 0.00 0.00 177.43 176.35 2orl h MET 64 N 0.49 1.06 -0.88 0.81 4.05 -1.52 -2.97 114.93 115.97 2orl h MET 64 Ca 0.27 -0.15 -0.02 0.00 -0.28 0.00 0.00 59.70 59.52 2orl h MET 64 Cb 0.24 -0.20 -0.04 0.00 -0.80 0.00 0.00 31.60 30.80 2orl h MET 64 CO -0.22 0.82 0.46 0.77 0.23 0.00 0.00 176.91 178.96 2orl h SER 65 N 1.04 1.12 0.21 1.39 0.02 -1.46 -2.70 113.55 113.17 2orl h SER 65 Ca 0.26 -0.12 0.00 0.00 -0.84 0.00 0.00 61.79 61.09 2orl h SER 65 Cb 0.09 -0.29 -0.03 0.00 0.14 0.00 0.00 62.40 62.32 2orl h SER 65 CO -0.04 0.92 -0.38 -0.33 -1.14 0.00 0.00 176.83 175.86 2orl h GLU 66 N 1.24 -0.61 -0.74 3.45 5.08 -1.24 -3.01 114.58 118.74 2orl h GLU 66 Ca 0.31 0.04 0.10 0.00 -1.00 0.00 0.00 59.36 58.81 2orl h GLU 66 Cb 0.07 0.14 -0.07 0.00 0.50 0.00 0.00 28.75 29.38 2orl h GLU 66 CO -0.04 -0.41 0.37 -0.92 -1.00 0.00 0.00 179.01 177.01 2orl h TYR 67 N -0.64 0.66 -0.92 4.33 3.20 -1.52 -2.55 116.97 119.53 2orl h TYR 67 Ca -0.02 0.03 0.08 0.00 3.14 0.00 0.00 58.73 61.96 2orl h TYR 67 Cb 0.60 -0.19 -0.06 0.00 1.54 0.00 0.00 36.73 38.62 2orl h TYR 67 CO -0.32 0.23 0.60 -0.07 -1.64 0.00 0.00 178.16 176.95 2orl h LEU 68 N 0.62 0.89 -0.97 2.82 3.38 -1.36 -2.19 115.31 118.50 2orl h LEU 68 Ca 0.37 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.35 2orl h LEU 68 Cb 0.40 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.93 2orl h LEU 68 CO -0.28 0.55 0.60 0.74 0.09 0.00 0.00 178.44 180.14 2orl h THR 69 N 1.00 1.26 -1.03 0.22 2.02 -1.34 -2.38 112.91 112.67 2orl h THR 69 Ca 0.41 -0.54 -0.06 0.00 0.77 0.00 0.00 66.41 66.99 2orl h THR 69 Cb 0.28 -0.12 -0.19 0.00 -1.74 0.00 0.00 68.15 66.38 2orl h THR 69 CO -0.17 0.27 -0.45 0.21 0.37 0.00 0.00 175.52 175.75 2orl s ASN 70 N -6.17 -1.47 0.22 4.18 3.84 -1.03 -4.29 114.94 110.21 2orl s ASN 70 Ca -0.13 -0.74 -0.09 0.00 0.21 0.00 0.00 52.86 52.12 2orl s ASN 70 Cb 0.18 1.94 0.17 0.00 -0.55 0.00 0.00 41.25 42.99 2orl s ASN 70 CO 0.82 -0.18 1.85 1.55 -2.79 0.00 0.00 177.10 178.35 2orl h PRO 71 N 7.07 1.12 -0.51 0.43 0.13 -1.61 -1.36 132.00 137.27 2orl h PRO 71 Ca 0.05 -0.12 -0.03 0.00 -0.87 0.00 0.00 66.00 65.03 2orl h PRO 71 Cb 1.18 -0.23 -0.02 0.00 0.13 0.00 0.00 31.00 32.06 2orl h PRO 71 CO 0.11 0.81 0.19 0.87 -0.23 0.00 0.00 178.00 179.74 2orl h LYS 72 N 1.12 0.74 0.24 0.86 1.57 -1.84 0.14 116.57 119.41 2orl h LYS 72 Ca 0.29 -0.11 -0.33 0.00 -1.87 0.00 0.00 60.65 58.62 2orl h LYS 72 Cb -0.00 -0.13 0.03 0.00 0.08 0.00 0.00 32.23 32.21 2orl h LYS 72 CO -0.05 0.63 -1.46 -0.22 -0.57 0.00 0.00 179.45 177.77 2orl h LYS 73 N 0.73 0.50 -0.24 3.15 1.63 -1.89 -3.20 116.57 117.26 2orl h LYS 73 Ca 0.17 -0.86 -0.18 0.00 -0.85 0.00 0.00 60.65 58.94 2orl h LYS 73 Cb 0.17 0.32 0.00 0.00 -0.60 0.00 0.00 32.23 32.13 2orl h LYS 73 CO -0.01 1.41 -0.56 -0.92 -3.45 0.00 0.00 179.45 175.91 2orl h TYR 74 N 0.14 1.02 -3.09 1.91 3.20 -1.13 -3.38 116.97 115.63 2orl h TYR 74 Ca -0.24 -0.39 -0.62 0.00 3.14 0.00 0.00 58.73 60.62 2orl h TYR 74 Cb 2.15 -0.18 -0.41 0.00 1.54 0.00 0.00 36.73 39.83 2orl h TYR 74 CO 0.12 1.20 -0.68 0.42 -1.64 0.00 0.00 178.16 177.59 2orl s ILE 75 N -4.02 2.12 -0.55 1.81 -1.09 0.48 -5.06 121.20 114.89 2orl s ILE 75 Ca -0.11 -3.30 -0.27 0.00 -2.23 0.00 0.00 60.65 54.75 2orl s ILE 75 Cb 0.09 -2.45 -0.03 0.00 -1.58 0.00 0.00 42.46 38.49 2orl s ILE 75 CO 0.88 -0.92 2.01 -2.16 -1.23 0.00 0.00 174.94 173.51 2orl s PRO 76 N -0.39 2.55 0.00 2.79 0.04 -1.21 -2.40 135.00 136.38 2orl s PRO 76 Ca 0.21 0.90 0.00 0.00 0.04 0.00 0.00 61.00 62.15 2orl s PRO 76 Cb -0.17 -4.43 0.00 0.00 0.04 0.00 0.00 34.50 29.94 2orl s PRO 76 CO -0.06 -2.80 0.00 0.41 0.04 0.00 0.00 177.00 174.58 2orl n GLY 77 N 5.76 1.38 3.83 0.56 0.00 -1.26 -4.79 105.19 110.67 2orl n GLY 77 Ca 0.25 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.94 2orl n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 2orl s THR 78 N -2.00 4.46 -1.37 2.61 -1.32 -1.01 -4.87 115.64 112.14 2orl s THR 78 Ca 0.00 1.33 0.19 0.00 -1.21 0.00 0.00 61.69 62.01 2orl s THR 78 Cb 0.00 -3.66 0.32 0.00 -1.51 0.00 0.00 72.50 67.64 2orl s THR 78 CO 0.00 -0.53 1.61 0.29 -2.21 0.00 0.00 174.62 173.78 2orl n LYS 79 N -1.17 0.24 -2.79 7.08 5.02 -1.26 -4.52 118.16 120.76 2orl n LYS 79 Ca 0.07 0.11 -0.43 0.00 -2.02 0.00 0.00 58.31 56.04 2orl n LYS 79 Cb 0.54 -1.50 -0.01 0.00 -0.02 0.00 0.00 35.03 34.03 2orl n LYS 79 CO 0.00 0.00 0.00 1.41 -0.52 0.00 0.00 177.40 178.29 2orl s MET 80 N -2.63 3.80 -0.14 1.97 1.75 -1.26 -4.87 119.30 117.93 2orl s MET 80 Ca 0.17 -1.89 -0.00 0.00 -1.25 0.00 0.00 55.69 52.72 2orl s MET 80 Cb 0.13 -5.17 0.10 0.00 2.84 0.00 0.00 34.83 32.73 2orl s MET 80 CO 0.30 -1.96 1.98 0.00 -0.65 0.00 0.00 175.02 174.69 2orl n ALA 81 N 7.17 4.44 0.64 4.11 0.00 -1.26 -4.38 120.51 131.23 2orl n ALA 81 Ca 0.34 -0.73 0.12 0.00 0.00 0.00 0.00 53.44 53.18 2orl n ALA 81 Cb 0.47 -1.16 0.28 0.00 0.00 0.00 0.00 19.45 19.04 2orl n ALA 81 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2orl n PHE 82 N 0.96 0.64 0.00 0.00 7.35 -1.26 -4.99 117.46 120.16 2orl n PHE 82 Ca 0.13 0.19 0.00 0.00 -0.76 0.00 0.00 57.45 57.01 2orl n PHE 82 Cb 0.54 -0.73 0.00 0.00 0.35 0.00 0.00 39.48 39.64 2orl n PHE 82 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 2orl n GLY 83 N 1.34 1.28 0.00 7.13 0.00 -1.26 -4.80 105.19 108.88 2orl n GLY 83 Ca 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2orl n GLY 83 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2orl n GLY 84 N 0.00 1.82 3.57 -0.02 0.00 -1.26 -4.39 105.19 104.90 2orl n GLY 84 Ca 0.00 -1.41 -0.41 0.00 0.00 0.00 0.00 46.02 44.20 2orl n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2orl s LEU 85 N 0.00 3.32 0.00 0.99 1.43 -0.90 -4.84 118.68 118.69 2orl s LEU 85 Ca 0.00 0.04 0.00 0.00 -1.03 0.00 0.00 54.13 53.14 2orl s LEU 85 Cb 0.00 -2.86 0.00 0.00 0.03 0.00 0.00 46.19 43.36 2orl s LEU 85 CO 0.00 -1.80 0.73 0.29 0.23 0.00 0.00 176.35 175.80 2orl n LYS 86 N 8.92 0.78 -3.70 1.70 4.76 -1.26 -4.44 118.16 124.92 2orl n LYS 86 Ca 0.10 0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.16 2orl n LYS 86 Cb 0.49 -1.06 -0.11 0.00 -1.84 0.00 0.00 35.03 32.52 2orl n LYS 86 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 2orl s LYS 87 N -1.86 2.36 0.11 1.97 1.02 -1.26 -5.01 119.74 117.08 2orl s LYS 87 Ca 0.00 -1.57 -0.22 0.00 0.02 0.00 0.00 55.97 54.19 2orl s LYS 87 Cb 0.00 -3.63 -0.07 0.00 -0.52 0.00 0.00 37.83 33.60 2orl s LYS 87 CO 0.00 -0.96 1.70 1.49 -0.92 0.00 0.00 175.35 176.66 2orl h GLU 88 N 8.23 -0.09 -0.96 1.68 4.81 -1.99 -2.58 114.58 123.68 2orl h GLU 88 Ca -0.19 0.01 0.13 0.00 -0.13 0.00 0.00 59.36 59.17 2orl h GLU 88 Cb 1.07 0.02 -0.09 0.00 0.63 0.00 0.00 28.75 30.38 2orl h GLU 88 CO 0.71 -0.06 0.58 0.87 -0.73 0.00 0.00 179.01 180.38 2orl h LYS 89 N -0.10 0.86 -0.35 1.92 1.79 -1.95 -1.63 116.57 117.12 2orl h LYS 89 Ca 0.06 -0.05 -0.01 0.00 -2.18 0.00 0.00 60.65 58.47 2orl h LYS 89 Cb 0.18 -0.19 -0.02 0.00 -1.58 0.00 0.00 32.23 30.62 2orl h LYS 89 CO -0.13 0.57 0.20 0.22 -1.08 0.00 0.00 179.45 179.22 2orl h ASP 90 N 0.89 0.43 -0.24 0.86 3.58 -1.93 -2.84 116.42 117.17 2orl h ASP 90 Ca 0.49 -0.08 -0.08 0.00 0.42 0.00 0.00 57.03 57.78 2orl h ASP 90 Cb 0.55 -0.11 -0.02 0.00 1.72 0.00 0.00 39.33 41.47 2orl h ASP 90 CO -0.29 0.39 -0.10 0.03 -2.88 0.00 0.00 179.24 176.39 2orl h ARG 91 N 0.44 0.62 -0.52 0.28 3.08 -0.94 -3.10 114.38 114.24 2orl h ARG 91 Ca 0.12 -0.18 0.06 0.00 0.07 0.00 0.00 59.98 60.05 2orl h ARG 91 Cb 0.05 -0.06 -0.09 0.00 0.08 0.00 0.00 29.97 29.94 2orl h ARG 91 CO -0.02 0.71 -0.53 -0.91 -1.07 0.00 0.00 179.97 178.16 2orl h ASN 92 N 0.57 -1.79 -0.73 7.04 2.35 -1.10 -0.76 115.58 121.17 2orl h ASN 92 Ca 0.10 0.25 -0.03 0.00 -0.55 0.00 0.00 56.30 56.08 2orl h ASN 92 Cb 0.51 0.76 -0.03 0.00 0.05 0.00 0.00 38.32 39.61 2orl h ASN 92 CO 0.03 -0.37 0.34 -0.78 -1.65 0.00 0.00 177.43 175.01 2orl h ASP 93 N -0.31 0.97 -0.96 5.81 1.82 -1.61 -2.90 116.42 119.24 2orl h ASP 93 Ca 0.11 -0.12 0.09 0.00 -0.39 0.00 0.00 57.03 56.73 2orl h ASP 93 Cb 0.57 -0.25 -0.08 0.00 0.68 0.00 0.00 39.33 40.25 2orl h ASP 93 CO -0.66 0.83 0.60 -0.07 -1.61 0.00 0.00 179.24 178.33 2orl h LEU 94 N 1.06 0.91 -0.21 2.28 3.38 -1.16 -2.59 115.31 118.97 2orl h LEU 94 Ca 0.26 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.25 2orl h LEU 94 Cb 0.13 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.72 2orl h LEU 94 CO -0.03 0.53 0.08 0.40 0.09 0.00 0.00 178.44 179.50 2orl h ILE 95 N 1.01 1.17 -0.74 1.22 2.04 -0.98 -1.71 117.51 119.52 2orl h ILE 95 Ca 0.45 -0.52 0.14 0.00 1.00 0.00 0.00 64.86 65.92 2orl h ILE 95 Cb 0.35 1.13 -0.09 0.00 -0.74 0.00 0.00 36.82 37.46 2orl h ILE 95 CO -0.23 0.17 0.29 0.74 0.00 0.00 0.00 178.15 179.12 2orl h THR 96 N 0.18 0.67 0.09 -0.27 2.02 -1.44 0.41 112.91 114.57 2orl h THR 96 Ca 0.07 -0.15 -0.00 0.00 0.77 0.00 0.00 66.41 67.09 2orl h THR 96 Cb 0.19 0.19 0.00 0.00 -1.74 0.00 0.00 68.15 66.79 2orl h THR 96 CO -0.00 0.08 -0.04 0.22 0.37 0.00 0.00 175.52 176.14 2orl h TYR 97 N 0.44 -0.11 -0.16 3.16 3.20 -1.28 -1.90 116.97 120.31 2orl h TYR 97 Ca 0.40 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.29 2orl h TYR 97 Cb 0.60 0.04 -0.02 0.00 1.54 0.00 0.00 36.73 38.89 2orl h TYR 97 CO -0.17 0.33 0.03 1.25 -1.64 0.00 0.00 178.16 177.96 2orl h LEU 98 N -0.60 0.02 -1.15 2.82 5.85 -0.97 -2.35 115.31 118.93 2orl h LEU 98 Ca -0.01 0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.80 2orl h LEU 98 Cb 0.49 0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.49 2orl h LEU 98 CO 0.02 0.03 0.59 0.50 -0.34 0.00 0.00 178.44 179.24 2orl h LYS 99 N 0.10 1.00 0.00 1.25 3.64 -0.27 -2.02 116.57 120.26 2orl h LYS 99 Ca 0.07 -0.06 -0.09 0.00 -1.27 0.00 0.00 60.65 59.30 2orl h LYS 99 Cb 0.06 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 2orl h LYS 99 CO -0.09 0.66 -0.45 -0.22 -2.27 0.00 0.00 179.45 177.08 2orl h LYS 100 N 1.03 0.00 0.13 1.90 1.63 -0.83 -0.81 116.57 119.62 2orl h LYS 100 Ca 0.39 0.00 -0.28 0.00 -0.85 0.00 0.00 60.65 59.91 2orl h LYS 100 Cb 0.20 0.00 0.01 0.00 -0.60 0.00 0.00 32.23 31.84 2orl h LYS 100 CO -0.15 0.45 -1.24 0.00 -3.45 0.00 0.00 179.45 175.05 2orl h ALA 101 N 1.55 0.09 0.18 5.00 0.00 -1.03 -3.36 119.26 121.70 2orl h ALA 101 Ca -0.00 -0.88 -0.33 0.00 0.00 0.00 0.00 54.91 53.70 2orl h ALA 101 Cb 0.83 0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.65 2orl h ALA 101 CO 0.06 0.95 -1.59 1.15 0.00 0.00 0.00 179.25 179.81 2orl h THR 102 N 0.09 1.04 0.00 0.00 2.02 -1.32 -3.46 112.91 111.28 2orl h THR 102 Ca -0.14 -2.52 0.00 0.00 0.77 0.00 0.00 66.41 64.52 2orl h THR 102 Cb 1.97 2.82 0.00 0.00 -1.74 0.00 0.00 68.15 71.20 2orl h THR 102 CO 0.21 0.81 0.00 -1.84 0.37 0.00 0.00 175.52 175.07