#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rlj n ASN -8 N 0.00 5.40 -0.14 4.31 2.04 -1.26 -4.82 115.26 120.79 1rlj n ASN -8 Ca 0.00 -3.74 0.06 0.00 -0.44 0.00 0.00 54.58 50.46 1rlj n ASN -8 Cb 0.00 -0.62 0.37 0.00 -2.53 0.00 0.00 39.78 37.00 1rlj n ASN -8 CO 0.00 0.00 0.00 0.25 -0.44 0.00 0.00 177.26 177.07 1rlj h LEU -7 N 2.74 0.61 -0.45 -4.53 5.85 -1.99 -1.19 115.31 116.35 1rlj h LEU -7 Ca 0.35 -0.00 -0.00 0.00 0.84 0.00 0.00 57.88 59.07 1rlj h LEU -7 Cb 0.67 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 1rlj h LEU -7 CO 0.99 0.41 0.27 0.22 -0.34 0.00 0.00 178.44 179.99 1rlj h TYR -6 N 0.70 0.59 -0.21 1.25 5.03 -1.99 -0.48 116.97 121.87 1rlj h TYR -6 Ca 0.27 -0.00 -0.03 0.00 2.58 0.00 0.00 58.73 61.56 1rlj h TYR -6 Cb 0.19 -0.19 -0.01 0.00 1.55 0.00 0.00 36.73 38.27 1rlj h TYR -6 CO -0.00 0.42 0.03 0.35 -1.32 0.00 0.00 178.16 177.64 1rlj h PHE -5 N 0.60 0.37 -0.35 -3.82 3.04 -1.78 -1.58 116.94 113.42 1rlj h PHE -5 Ca 0.16 -0.05 0.07 0.00 3.98 0.00 0.00 57.97 62.12 1rlj h PHE -5 Cb -0.00 -0.10 -0.06 0.00 2.56 0.00 0.00 35.95 38.35 1rlj h PHE -5 CO -0.03 0.49 -0.04 1.96 -2.02 0.00 0.00 178.31 178.67 1rlj h GLN -4 N 0.14 0.05 0.00 1.11 4.20 -0.96 0.83 115.11 120.47 1rlj h GLN -4 Ca 0.06 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.77 1rlj h GLN -4 Cb 0.32 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.09 1rlj h GLN -4 CO 0.00 0.03 0.00 0.66 -0.67 0.00 0.00 178.83 178.86 1rlj h SER -3 N 0.05 0.00 0.00 1.46 4.64 -1.07 -3.31 113.55 115.31 1rlj h SER -3 Ca 0.17 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 61.23 1rlj h SER -3 Cb 0.25 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.29 1rlj h SER -3 CO -0.32 0.00 -1.99 0.59 -0.87 0.00 0.00 176.83 174.24 1rlj n ASN -2 N -2.73 1.86 -4.73 4.97 3.02 -0.60 -4.75 115.26 112.30 1rlj n ASN -2 Ca 0.05 -0.03 -0.33 0.00 -0.03 0.00 0.00 54.58 54.24 1rlj n ASN -2 Cb 0.48 0.49 0.09 0.00 -0.61 0.00 0.00 39.78 40.23 1rlj n ASN -2 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1rlj s ALA -1 N -2.35 2.11 -2.18 5.41 0.00 0.26 -4.92 121.76 120.09 1rlj s ALA -1 Ca -0.12 0.68 0.17 0.00 0.00 0.00 0.00 51.96 52.69 1rlj s ALA -1 Cb 0.05 -3.41 0.61 0.00 0.00 0.00 0.00 23.12 20.37 1rlj s ALA -1 CO 0.53 -1.88 1.45 -1.33 0.00 0.00 0.00 175.76 174.54 1rlj n MET 1 N -3.01 1.74 -1.68 0.00 2.81 -1.26 -4.84 117.12 110.87 1rlj n MET 1 Ca 0.12 -1.12 -0.44 0.00 -1.81 0.00 0.00 57.70 54.45 1rlj n MET 1 Cb 0.51 -1.35 -0.02 0.00 -0.71 0.00 0.00 33.22 31.65 1rlj n MET 1 CO 0.00 0.00 0.00 1.55 1.51 0.00 0.00 175.97 179.03 1rlj n VAL 2 N 0.36 1.03 -3.79 2.03 3.14 -1.26 -4.95 118.33 114.89 1rlj n VAL 2 Ca 0.15 -0.26 -0.36 0.00 -2.96 0.00 0.00 64.34 60.91 1rlj n VAL 2 Cb 0.31 -1.53 -0.07 0.00 -1.06 0.00 0.00 33.84 31.49 1rlj n VAL 2 CO 0.00 0.00 0.00 -1.58 -6.46 0.00 0.00 176.83 168.79 1rlj s GLN 3 N -0.52 3.77 -0.18 1.45 0.74 -1.25 -4.50 119.66 119.18 1rlj s GLN 3 Ca 0.67 -0.12 -0.03 0.00 0.05 0.00 0.00 55.36 55.93 1rlj s GLN 3 Cb -0.63 -3.28 -0.02 0.00 1.10 0.00 0.00 33.01 30.18 1rlj s GLN 3 CO 0.50 0.58 -0.06 0.42 -0.55 0.00 0.00 175.29 176.18 1rlj s ILE 4 N -0.47 3.47 -0.09 -2.34 -1.09 0.10 -0.32 121.20 120.46 1rlj s ILE 4 Ca 0.13 -0.49 0.04 0.00 -2.23 0.00 0.00 60.65 58.10 1rlj s ILE 4 Cb -0.12 -2.54 0.00 0.00 -1.58 0.00 0.00 42.46 38.23 1rlj s ILE 4 CO 0.02 0.46 -0.20 -0.63 -1.23 0.00 0.00 174.94 173.36 1rlj s ILE 5 N 0.92 1.77 0.21 2.92 1.01 -0.01 -1.76 121.20 126.26 1rlj s ILE 5 Ca -0.01 -0.85 0.05 0.00 0.00 0.00 0.00 60.65 59.84 1rlj s ILE 5 Cb -0.15 -1.54 -0.05 0.00 0.01 0.00 0.00 42.46 40.73 1rlj s ILE 5 CO 0.01 0.50 -0.05 0.72 0.00 0.00 0.00 174.94 176.11 1rlj s PHE 6 N 0.42 1.54 -0.02 3.97 -0.12 -0.48 -1.70 117.98 121.59 1rlj s PHE 6 Ca -0.17 -0.82 0.05 0.00 -0.05 0.00 0.00 56.93 55.94 1rlj s PHE 6 Cb -0.17 -0.85 -0.01 0.00 -0.63 0.00 0.00 43.02 41.36 1rlj s PHE 6 CO 0.07 0.07 -0.17 0.34 -0.05 0.00 0.00 175.22 175.48 1rlj s ASP 7 N -3.28 1.96 -0.15 1.98 -1.08 -0.31 -0.51 116.67 115.29 1rlj s ASP 7 Ca 0.25 -0.30 -0.21 0.00 -0.52 0.00 0.00 52.55 51.76 1rlj s ASP 7 Cb 0.04 -0.26 0.05 0.00 -1.46 0.00 0.00 42.92 41.29 1rlj s ASP 7 CO 0.07 0.20 0.55 -0.55 0.52 0.00 0.00 175.17 175.95 1rlj s SER 8 N -0.33 -0.54 -0.07 -0.34 0.15 -1.26 -4.11 113.70 107.20 1rlj s SER 8 Ca 0.05 0.89 -0.04 0.00 0.70 0.00 0.00 55.95 57.55 1rlj s SER 8 Cb -0.07 0.90 -0.03 0.00 -1.71 0.00 0.00 66.02 65.11 1rlj s SER 8 CO -0.00 -0.32 -0.09 1.17 1.20 0.00 0.00 173.24 175.20 1rlj n LYS 9 N 2.18 0.15 -0.52 5.44 4.81 -1.26 -4.72 118.16 124.24 1rlj n LYS 9 Ca -0.16 0.07 0.09 0.00 -0.87 0.00 0.00 58.31 57.44 1rlj n LYS 9 Cb 0.56 -0.76 0.33 0.00 0.02 0.00 0.00 35.03 35.18 1rlj n LYS 9 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1rlj n THR 10 N -3.32 1.62 -0.56 3.15 -2.24 -1.26 -4.98 114.28 106.70 1rlj n THR 10 Ca -0.14 -1.18 0.00 0.00 -2.27 0.00 0.00 64.05 60.45 1rlj n THR 10 Cb 0.60 0.22 0.00 0.00 -2.10 0.00 0.00 70.33 69.05 1rlj n THR 10 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1rlj n GLY 11 N 1.08 1.34 0.21 3.38 0.00 -1.26 -4.95 105.19 104.99 1rlj n GLY 11 Ca 0.24 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.16 1rlj n GLY 11 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1rlj h ASN 12 N 0.00 0.65 -0.72 1.61 2.35 -1.93 -0.80 115.58 116.73 1rlj h ASN 12 Ca 0.00 -0.26 -0.07 0.00 -0.55 0.00 0.00 56.30 55.42 1rlj h ASN 12 Cb 0.00 -0.17 -0.03 0.00 0.05 0.00 0.00 38.32 38.17 1rlj h ASN 12 CO 0.00 0.74 0.19 0.58 -1.65 0.00 0.00 177.43 177.29 1rlj h VAL 13 N 0.53 1.26 -0.21 2.81 2.07 -1.85 -0.32 116.25 120.54 1rlj h VAL 13 Ca 0.12 -0.95 0.02 0.00 0.82 0.00 0.00 66.70 66.72 1rlj h VAL 13 Cb 0.37 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1rlj h VAL 13 CO 0.01 0.37 0.06 -0.61 0.02 0.00 0.00 177.57 177.41 1rlj h GLN 14 N 1.08 0.15 -0.88 1.57 5.75 -1.82 -1.12 115.11 119.84 1rlj h GLN 14 Ca 0.23 -0.01 -0.01 0.00 -0.15 0.00 0.00 58.65 58.71 1rlj h GLN 14 Cb 0.35 -0.03 -0.04 0.00 1.07 0.00 0.00 27.48 28.83 1rlj h GLN 14 CO -0.00 0.10 0.50 0.00 -2.65 0.00 0.00 178.83 176.78 1rlj h ARG 15 N 0.15 1.21 0.23 1.69 3.08 -0.79 -2.28 114.38 117.67 1rlj h ARG 15 Ca 0.09 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.01 1rlj h ARG 15 Cb 0.08 -0.24 0.00 0.00 0.08 0.00 0.00 29.97 29.88 1rlj h ARG 15 CO -0.11 0.86 -0.11 0.35 -1.07 0.00 0.00 179.97 179.89 1rlj h PHE 16 N 1.22 -0.29 0.00 3.04 3.57 -0.40 -2.75 116.94 121.33 1rlj h PHE 16 Ca 0.31 -0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.77 1rlj h PHE 16 Cb -0.01 0.10 -0.00 0.00 2.79 0.00 0.00 35.95 38.82 1rlj h PHE 16 CO 0.01 -0.14 -0.16 -0.39 -2.23 0.00 0.00 178.31 175.40 1rlj h VAL 17 N -0.37 0.78 0.00 1.41 -1.51 -1.15 -0.80 116.25 114.61 1rlj h VAL 17 Ca -0.03 -0.62 0.00 0.00 -1.23 0.00 0.00 66.70 64.81 1rlj h VAL 17 Cb 0.28 1.37 0.00 0.00 -2.13 0.00 0.00 31.29 30.81 1rlj h VAL 17 CO 0.05 0.16 0.00 0.59 -1.23 0.00 0.00 177.57 177.14 1rlj n ASN 18 N -3.87 0.00 -0.38 4.19 3.02 -0.87 -1.78 115.26 115.58 1rlj n ASN 18 Ca -0.02 -0.67 0.12 0.00 -0.03 0.00 0.00 54.58 53.98 1rlj n ASN 18 Cb 0.25 -0.03 0.19 0.00 -0.61 0.00 0.00 39.78 39.59 1rlj n ASN 18 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1rlj n LYS 19 N -1.03 1.05 -3.12 3.52 5.02 -0.31 -4.93 118.16 118.37 1rlj n LYS 19 Ca 0.17 -0.76 -0.18 0.00 -2.02 0.00 0.00 58.31 55.52 1rlj n LYS 19 Cb 0.09 -1.48 0.01 0.00 -0.02 0.00 0.00 35.03 33.63 1rlj n LYS 19 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 1rlj s THR 20 N -2.48 2.78 -1.63 -0.18 -4.23 -0.73 -5.03 115.64 104.14 1rlj s THR 20 Ca 0.22 -1.07 0.19 0.00 -1.18 0.00 0.00 61.69 59.85 1rlj s THR 20 Cb 0.19 -2.85 0.57 0.00 1.34 0.00 0.00 72.50 71.75 1rlj s THR 20 CO 0.54 0.00 1.48 0.61 -0.54 0.00 0.00 174.62 176.71 1rlj n GLY 21 N -1.86 2.61 3.78 3.99 0.00 -1.26 -4.98 105.19 107.46 1rlj n GLY 21 Ca 0.08 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 45.00 1rlj n GLY 21 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1rlj s PHE 22 N -1.08 2.57 -0.14 1.61 0.08 -1.25 -3.28 117.98 116.50 1rlj s PHE 22 Ca 0.43 1.18 0.17 0.00 0.12 0.00 0.00 56.93 58.83 1rlj s PHE 22 Cb 0.23 -4.01 -0.24 0.00 -0.57 0.00 0.00 43.02 38.42 1rlj s PHE 22 CO 0.28 -3.00 0.35 1.04 -0.10 0.00 0.00 175.22 173.80 1rlj n GLN 23 N 0.38 0.66 -3.37 0.44 1.13 -1.26 -4.68 117.38 110.68 1rlj n GLN 23 Ca 0.01 0.06 -0.46 0.00 -1.94 0.00 0.00 57.00 54.67 1rlj n GLN 23 Cb 0.39 -1.61 -0.03 0.00 0.11 0.00 0.00 30.24 29.10 1rlj n GLN 23 CO 0.00 0.00 0.00 1.14 -1.44 0.00 0.00 177.06 176.76 1rlj s GLN 24 N -2.72 3.51 -0.19 -1.09 0.00 -1.26 -5.00 119.66 112.92 1rlj s GLN 24 Ca -0.08 -2.50 0.01 0.00 -0.00 0.00 0.00 55.36 52.79 1rlj s GLN 24 Cb 0.08 -4.35 0.04 0.00 0.00 0.00 0.00 33.01 28.78 1rlj s GLN 24 CO 0.84 -1.28 -0.09 0.42 0.00 0.00 0.00 175.29 175.18 1rlj s ILE 25 N 0.08 1.54 0.09 3.63 1.01 -1.26 -0.73 121.20 125.56 1rlj s ILE 25 Ca 0.18 -0.92 0.02 0.00 0.00 0.00 0.00 60.65 59.93 1rlj s ILE 25 Cb -0.11 -1.63 -0.04 0.00 0.01 0.00 0.00 42.46 40.69 1rlj s ILE 25 CO -0.08 0.17 -0.08 -0.13 0.00 0.00 0.00 174.94 174.82 1rlj s ARG 26 N 1.44 0.79 0.35 2.79 0.52 -0.72 -5.03 118.95 119.09 1rlj s ARG 26 Ca -0.01 -1.18 -0.13 0.00 -0.52 0.00 0.00 55.73 53.89 1rlj s ARG 26 Cb -0.16 -0.33 -0.08 0.00 0.52 0.00 0.00 34.95 34.90 1rlj s ARG 26 CO -0.08 0.03 0.75 0.21 0.02 0.00 0.00 175.30 176.23 1rlj s LYS 27 N -3.09 3.92 0.65 3.54 2.20 -1.26 -1.38 119.74 124.32 1rlj s LYS 27 Ca 0.06 0.60 0.32 0.00 -0.36 0.00 0.00 55.97 56.59 1rlj s LYS 27 Cb -0.00 -2.41 1.75 0.00 -1.51 0.00 0.00 37.83 35.65 1rlj s LYS 27 CO -0.02 0.08 2.01 -0.39 -0.36 0.00 0.00 175.35 176.67 1rlj h VAL 28 N 1.65 0.10 -0.05 4.02 -1.51 -1.14 -1.66 116.25 117.65 1rlj h VAL 28 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1rlj h VAL 28 Cb 1.18 0.74 0.00 0.00 -2.13 0.00 0.00 31.29 31.07 1rlj h VAL 28 CO 0.65 0.00 0.00 -0.90 -1.23 0.00 0.00 177.57 176.09 1rlj n ASP 29 N -3.13 2.47 -1.52 4.19 5.75 -1.26 -4.41 116.55 118.63 1rlj n ASP 29 Ca -0.01 -1.82 -0.10 0.00 -0.01 0.00 0.00 54.79 52.85 1rlj n ASP 29 Cb 0.36 -0.02 0.20 0.00 -1.03 0.00 0.00 41.12 40.63 1rlj n ASP 29 CO 0.00 0.00 0.00 -1.84 -0.11 0.00 0.00 177.20 175.25 1rlj n GLU 30 N 0.92 2.05 -3.72 0.11 0.28 -0.63 -4.96 120.64 114.70 1rlj n GLU 30 Ca 0.16 -3.12 -0.14 0.00 -0.16 0.00 0.00 57.16 53.90 1rlj n GLU 30 Cb 0.51 -1.95 -0.09 0.00 1.43 0.00 0.00 31.44 31.35 1rlj n GLU 30 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1rlj s MET 31 N -3.25 0.68 0.00 3.44 0.23 -1.26 -4.96 119.30 114.18 1rlj s MET 31 Ca 0.49 0.06 0.18 0.00 -1.03 0.00 0.00 55.69 55.39 1rlj s MET 31 Cb 0.43 0.31 0.42 0.00 -1.53 0.00 0.00 34.83 34.46 1rlj s MET 31 CO 0.04 -0.17 1.34 -0.40 -2.03 0.00 0.00 175.02 173.79 1rlj n ASP 32 N 1.61 3.28 -3.58 -1.18 5.75 -1.26 -4.98 116.55 116.19 1rlj n ASP 32 Ca -0.19 -1.94 -0.08 0.00 -0.01 0.00 0.00 54.79 52.57 1rlj n ASP 32 Cb 0.56 -0.29 -0.04 0.00 -1.03 0.00 0.00 41.12 40.33 1rlj n ASP 32 CO 0.00 0.00 0.00 -1.38 -0.11 0.00 0.00 177.20 175.71 1rlj s HIS 33 N -1.14 -0.29 -0.07 2.11 -3.43 -1.26 -5.15 115.29 106.06 1rlj s HIS 33 Ca 0.34 0.43 -0.01 0.00 -0.80 0.00 0.00 55.06 55.02 1rlj s HIS 33 Cb 0.19 0.48 0.03 0.00 -1.43 0.00 0.00 32.58 31.84 1rlj s HIS 33 CO 0.25 -0.30 -0.02 0.08 -2.00 0.00 0.00 174.74 172.75 1rlj s VAL 34 N -1.50 0.50 0.00 -5.38 1.01 -1.26 -5.01 120.40 108.77 1rlj s VAL 34 Ca 0.02 0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.03 1rlj s VAL 34 Cb -0.01 -0.62 0.00 0.00 0.00 0.00 0.00 36.38 35.75 1rlj s VAL 34 CO -0.02 0.27 0.28 -0.90 0.00 0.00 0.00 175.10 174.74 1rlj n ASP 35 N 4.97 0.57 -4.36 3.32 5.68 -1.26 -5.01 116.55 120.46 1rlj n ASP 35 Ca -0.10 -0.79 -0.28 0.00 -0.50 0.00 0.00 54.79 53.12 1rlj n ASP 35 Cb 0.50 0.42 -0.13 0.00 -1.14 0.00 0.00 41.12 40.77 1rlj n ASP 35 CO 0.00 0.00 0.00 0.28 -1.33 0.00 0.00 177.20 176.15 1rlj s THR 36 N -0.42 2.12 0.67 2.12 -1.32 -1.26 -5.12 115.64 112.43 1rlj s THR 36 Ca 0.00 -1.64 -0.17 0.00 -1.21 0.00 0.00 61.69 58.67 1rlj s THR 36 Cb 0.00 -1.87 -0.01 0.00 -1.51 0.00 0.00 72.50 69.10 1rlj s THR 36 CO 0.00 0.12 1.01 -2.65 -2.21 0.00 0.00 174.62 170.89 1rlj n PRO 37 N 1.13 0.72 -3.90 7.08 -0.02 -1.26 -4.94 135.00 133.80 1rlj n PRO 37 Ca -0.18 0.30 -0.09 0.00 -2.02 0.00 0.00 63.50 61.50 1rlj n PRO 37 Cb 0.53 -2.25 -0.05 0.00 -0.02 0.00 0.00 33.50 31.71 1rlj n PRO 37 CO 0.00 0.00 0.00 -0.59 1.98 0.00 0.00 175.50 176.89 1rlj s PHE 38 N -1.65 0.23 -0.10 6.00 -0.12 -0.57 -3.81 117.98 117.96 1rlj s PHE 38 Ca 0.76 -0.58 -0.00 0.00 -0.05 0.00 0.00 56.93 57.05 1rlj s PHE 38 Cb -0.37 0.16 -0.03 0.00 -0.63 0.00 0.00 43.02 42.15 1rlj s PHE 38 CO 0.47 -0.86 -0.08 0.08 -0.05 0.00 0.00 175.22 174.78 1rlj s VAL 39 N -3.95 3.52 -0.12 -2.49 1.01 0.57 -0.44 120.40 118.50 1rlj s VAL 39 Ca 0.16 -0.52 -0.04 0.00 0.00 0.00 0.00 61.98 61.59 1rlj s VAL 39 Cb 0.01 -2.47 -0.03 0.00 0.00 0.00 0.00 36.38 33.88 1rlj s VAL 39 CO 0.02 0.55 0.01 -0.22 0.00 0.00 0.00 175.10 175.46 1rlj s LEU 40 N -0.23 3.58 -0.13 3.92 2.96 -0.89 -0.83 118.68 127.07 1rlj s LEU 40 Ca 0.02 0.08 0.00 0.00 -0.22 0.00 0.00 54.13 54.02 1rlj s LEU 40 Cb -0.13 -1.85 0.02 0.00 0.50 0.00 0.00 46.19 44.74 1rlj s LEU 40 CO 0.03 0.29 -0.12 -0.69 -1.32 0.00 0.00 176.35 174.54 1rlj s VAL 41 N -0.37 1.37 0.27 1.68 1.01 -0.69 -0.78 120.40 122.89 1rlj s VAL 41 Ca 0.07 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.58 1rlj s VAL 41 Cb -0.12 -1.31 -0.01 0.00 0.00 0.00 0.00 36.38 34.94 1rlj s VAL 41 CO 0.02 0.42 0.12 1.07 0.00 0.00 0.00 175.10 176.74 1rlj n THR 42 N 4.75 0.00 -3.68 3.92 5.66 -0.46 -1.16 114.28 123.32 1rlj n THR 42 Ca -0.16 -1.66 0.00 0.00 -3.05 0.00 0.00 64.05 59.18 1rlj n THR 42 Cb 0.50 0.64 0.00 0.00 -1.55 0.00 0.00 70.33 69.93 1rlj n THR 42 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1rlj n TYR 43 N -0.60 -0.29 -4.72 1.09 0.18 -1.26 -0.26 117.16 111.30 1rlj n TYR 43 Ca -0.02 0.00 -0.24 0.00 1.88 0.00 0.00 57.90 59.52 1rlj n TYR 43 Cb 0.43 0.00 -0.15 0.00 -0.38 0.00 0.00 39.34 39.23 1rlj n TYR 43 CO 0.00 0.00 0.00 0.99 -2.08 0.00 0.00 176.86 175.77 1rlj s THR 44 N -0.37 1.24 0.21 -3.48 2.01 -1.03 -4.44 115.64 109.78 1rlj s THR 44 Ca 0.00 -0.65 0.01 0.00 0.31 0.00 0.00 61.69 61.36 1rlj s THR 44 Cb 0.00 -1.05 0.01 0.00 0.01 0.00 0.00 72.50 71.47 1rlj s THR 44 CO 0.00 0.36 0.08 1.07 -0.69 0.00 0.00 174.62 175.43 1rlj n THR 45 N 2.89 0.00 -0.81 -0.82 5.66 -0.26 -4.95 114.28 116.00 1rlj n THR 45 Ca -0.16 -0.93 -0.32 0.00 -3.05 0.00 0.00 64.05 59.59 1rlj n THR 45 Cb 0.54 -0.05 -0.04 0.00 -1.55 0.00 0.00 70.33 69.23 1rlj n THR 45 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1rlj n ASN 46 N -1.52 0.04 -3.83 1.09 3.02 -1.26 -1.94 115.26 110.85 1rlj n ASN 46 Ca -0.05 0.62 -0.28 0.00 -0.03 0.00 0.00 54.58 54.84 1rlj n ASN 46 Cb 0.26 -0.49 0.04 0.00 -0.61 0.00 0.00 39.78 38.97 1rlj n ASN 46 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 1rlj n PHE 47 N 0.89 -2.34 -2.11 3.10 3.72 -1.26 -2.18 117.46 117.28 1rlj n PHE 47 Ca 0.11 0.92 -0.15 0.00 -0.05 0.00 0.00 57.45 58.27 1rlj n PHE 47 Cb 0.04 -4.21 -0.02 0.00 -0.94 0.00 0.00 39.48 34.34 1rlj n PHE 47 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1rlj n GLY 48 N -1.72 0.13 3.90 1.37 0.00 -0.98 -5.00 105.19 102.88 1rlj n GLY 48 Ca -0.02 -0.25 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 1rlj n GLY 48 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1rlj s GLN 49 N -4.45 3.66 0.00 1.61 -0.21 -0.82 -3.83 119.66 115.63 1rlj s GLN 49 Ca 0.00 0.20 -0.30 0.00 0.02 0.00 0.00 55.36 55.29 1rlj s GLN 49 Cb 0.00 -2.50 -0.03 0.00 1.00 0.00 0.00 33.01 31.48 1rlj s GLN 49 CO 0.00 0.03 0.96 0.08 -2.12 0.00 0.00 175.29 174.25 1rlj s VAL 50 N -2.33 4.86 0.44 1.09 1.01 -1.26 -1.10 120.40 123.11 1rlj s VAL 50 Ca 0.47 2.02 -0.23 0.00 0.00 0.00 0.00 61.98 64.24 1rlj s VAL 50 Cb -0.10 -4.30 -0.10 0.00 0.00 0.00 0.00 36.38 31.87 1rlj s VAL 50 CO 0.34 0.17 0.98 -2.65 0.00 0.00 0.00 175.10 173.93 1rlj n PRO 51 N 3.84 1.26 -0.28 2.72 -0.02 -1.26 -4.76 135.00 136.49 1rlj n PRO 51 Ca 0.05 0.45 -0.01 0.00 -2.02 0.00 0.00 63.50 61.98 1rlj n PRO 51 Cb 0.51 -2.03 0.11 0.00 -0.02 0.00 0.00 33.50 32.08 1rlj n PRO 51 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1rlj h ALA 52 N 1.37 1.05 -0.03 3.55 0.00 -1.99 -1.49 119.26 121.72 1rlj h ALA 52 Ca -0.45 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1rlj h ALA 52 Cb 1.34 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1rlj h ALA 52 CO 0.56 0.23 -0.09 0.66 0.00 0.00 0.00 179.25 180.60 1rlj h SER 53 N 0.89 0.04 0.28 0.00 4.64 -2.00 -0.81 113.55 116.59 1rlj h SER 53 Ca 0.33 -0.00 -0.25 0.00 -0.47 0.00 0.00 61.79 61.39 1rlj h SER 53 Cb 0.12 -0.01 0.01 0.00 -0.31 0.00 0.00 62.40 62.21 1rlj h SER 53 CO -0.15 0.14 -1.06 0.74 -0.87 0.00 0.00 176.83 175.63 1rlj h THR 54 N 0.04 1.37 -0.60 2.95 2.02 -1.66 -2.56 112.91 114.48 1rlj h THR 54 Ca 0.01 -2.49 -0.06 0.00 0.77 0.00 0.00 66.41 64.64 1rlj h THR 54 Cb 0.19 2.53 -0.02 0.00 -1.74 0.00 0.00 68.15 69.11 1rlj h THR 54 CO 0.01 0.75 0.15 1.56 0.37 0.00 0.00 175.52 178.37 1rlj h GLN 55 N 0.25 0.95 -0.25 6.66 4.20 -0.60 -0.72 115.11 125.60 1rlj h GLN 55 Ca -0.12 -0.22 0.01 0.00 0.06 0.00 0.00 58.65 58.38 1rlj h GLN 55 Cb 1.72 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 29.35 1rlj h GLN 55 CO 0.19 0.87 0.15 0.77 -0.67 0.00 0.00 178.83 180.14 1rlj h SER 56 N 0.86 0.25 -0.05 1.46 0.02 -1.19 -2.00 113.55 112.90 1rlj h SER 56 Ca 0.19 -0.00 0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1rlj h SER 56 Cb 0.34 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.80 1rlj h SER 56 CO 0.00 0.19 -0.07 0.15 -1.14 0.00 0.00 176.83 175.95 1rlj h PHE 57 N 0.31 -0.18 -0.78 3.45 3.57 -1.21 -3.10 116.94 118.99 1rlj h PHE 57 Ca 0.09 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.57 1rlj h PHE 57 Cb -0.02 0.09 -0.04 0.00 2.79 0.00 0.00 35.95 38.78 1rlj h PHE 57 CO -0.07 -0.12 0.35 -0.07 -2.23 0.00 0.00 178.31 176.18 1rlj h LEU 58 N -0.11 1.04 0.00 0.59 3.38 -0.95 -1.17 115.31 118.09 1rlj h LEU 58 Ca 0.05 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1rlj h LEU 58 Cb 0.17 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.66 1rlj h LEU 58 CO -0.11 0.89 0.00 -1.84 0.09 0.00 0.00 178.44 177.47 1rlj n GLU 59 N -4.30 0.10 -0.06 1.13 0.28 -0.77 -0.85 120.64 116.16 1rlj n GLU 59 Ca 0.07 0.24 -0.07 0.00 -0.16 0.00 0.00 57.16 57.24 1rlj n GLU 59 Cb 0.15 -1.50 -0.08 0.00 1.43 0.00 0.00 31.44 31.45 1rlj n GLU 59 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1rlj n LYS 60 N -1.35 1.65 -0.13 3.44 5.02 -0.76 -4.81 118.16 121.21 1rlj n LYS 60 Ca 0.04 0.02 0.03 0.00 -2.02 0.00 0.00 58.31 56.39 1rlj n LYS 60 Cb 0.09 -1.28 0.05 0.00 -0.02 0.00 0.00 35.03 33.87 1rlj n LYS 60 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1rlj n TYR 61 N -2.56 0.00 0.26 2.13 4.01 -0.51 -4.80 117.16 115.69 1rlj n TYR 61 Ca -0.20 -0.48 0.16 0.00 -0.16 0.00 0.00 57.90 57.22 1rlj n TYR 61 Cb 0.82 -0.08 0.81 0.00 -0.31 0.00 0.00 39.34 40.59 1rlj n TYR 61 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1rlj h ALA 62 N 0.00 1.00 0.00 -0.72 0.00 -1.21 -2.39 119.26 115.95 1rlj h ALA 62 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1rlj h ALA 62 Cb 0.95 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 1rlj h ALA 62 CO 0.00 0.00 -0.10 1.12 0.00 0.00 0.00 179.25 180.27 1rlj h HIS 63 N 0.00 0.00 -0.26 0.00 2.07 -1.87 -2.39 115.15 112.70 1rlj h HIS 63 Ca 0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 1rlj h HIS 63 Cb 0.08 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.06 1rlj h HIS 63 CO 0.00 0.10 0.00 1.28 -3.07 0.00 0.00 177.93 176.24 1rlj n LEU 64 N -3.53 3.16 -4.69 6.12 4.77 -0.90 -4.97 117.00 116.97 1rlj n LEU 64 Ca -0.02 -1.35 -0.42 0.00 -0.03 0.00 0.00 56.01 54.19 1rlj n LEU 64 Cb 0.24 -0.16 -0.03 0.00 -2.33 0.00 0.00 43.42 41.14 1rlj n LEU 64 CO 0.29 0.64 1.11 -0.22 -1.33 0.00 0.00 177.39 177.88 1rlj s LEU 65 N -1.52 4.31 -0.09 2.23 2.96 -0.90 -1.51 118.68 124.15 1rlj s LEU 65 Ca 0.32 2.06 0.05 0.00 -0.22 0.00 0.00 54.13 56.34 1rlj s LEU 65 Cb 0.20 -3.56 -0.24 0.00 0.50 0.00 0.00 46.19 43.09 1rlj s LEU 65 CO 0.28 -0.71 0.50 0.18 -1.32 0.00 0.00 176.35 175.28 1rlj n LEU 66 N 5.47 1.60 -3.57 -0.68 4.77 0.42 -4.91 117.00 120.10 1rlj n LEU 66 Ca 0.13 0.30 0.03 0.00 -0.03 0.00 0.00 56.01 56.44 1rlj n LEU 66 Cb 0.44 -0.36 -0.00 0.00 -2.33 0.00 0.00 43.42 41.17 1rlj n LEU 66 CO 0.58 0.59 1.19 -0.83 -1.33 0.00 0.00 177.39 177.59 1rlj s GLY 67 N -5.35 -0.47 0.03 -0.72 0.00 -1.26 -4.24 107.32 95.31 1rlj s GLY 67 Ca -0.13 0.98 0.03 0.00 0.00 0.00 0.00 44.72 45.60 1rlj s GLY 67 CO 0.80 0.20 -0.10 0.54 0.00 0.00 0.00 173.10 174.53 1rlj s VAL 68 N -2.11 0.79 0.05 1.40 0.11 -0.44 -2.09 120.40 118.12 1rlj s VAL 68 Ca 0.15 -0.82 0.06 0.00 -2.93 0.00 0.00 61.98 58.43 1rlj s VAL 68 Cb 0.07 -0.74 -0.02 0.00 -1.53 0.00 0.00 36.38 34.15 1rlj s VAL 68 CO -0.06 -0.06 -0.17 0.00 -3.33 0.00 0.00 175.10 171.48 1rlj s ALA 69 N -0.80 1.41 0.00 1.54 0.00 0.04 0.57 121.76 124.53 1rlj s ALA 69 Ca -0.01 -0.94 0.01 0.00 0.00 0.00 0.00 51.96 51.02 1rlj s ALA 69 Cb -0.07 -0.24 -0.00 0.00 0.00 0.00 0.00 23.12 22.81 1rlj s ALA 69 CO 0.01 0.29 -0.03 0.00 0.00 0.00 0.00 175.76 176.02 1rlj s ALA 70 N -0.87 0.26 -0.05 0.00 0.00 -0.63 -1.35 121.76 119.11 1rlj s ALA 70 Ca 0.04 -0.20 -0.11 0.00 0.00 0.00 0.00 51.96 51.69 1rlj s ALA 70 Cb -0.08 -0.04 -0.05 0.00 0.00 0.00 0.00 23.12 22.95 1rlj s ALA 70 CO 0.02 0.04 0.28 0.45 0.00 0.00 0.00 175.76 176.54 1rlj s SER 71 N -0.27 6.59 0.00 0.00 0.15 0.65 -1.69 113.70 119.13 1rlj s SER 71 Ca -0.01 0.71 0.00 0.00 0.70 0.00 0.00 55.95 57.35 1rlj s SER 71 Cb -0.02 -2.16 0.00 0.00 -1.71 0.00 0.00 66.02 62.13 1rlj s SER 71 CO -0.00 0.36 0.00 0.61 1.20 0.00 0.00 173.24 175.41 1rlj n GLY 72 N 1.83 4.32 3.37 9.45 0.00 0.30 -2.45 105.19 122.01 1rlj n GLY 72 Ca -0.16 -0.89 -0.06 0.00 0.00 0.00 0.00 46.02 44.90 1rlj n GLY 72 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1rlj s ASN 73 N 1.50 -0.55 0.05 1.61 3.84 -1.26 -0.71 114.94 119.42 1rlj s ASN 73 Ca 0.00 1.14 0.04 0.00 0.21 0.00 0.00 52.86 54.25 1rlj s ASN 73 Cb 0.00 1.67 0.22 0.00 -0.55 0.00 0.00 41.25 42.59 1rlj s ASN 73 CO 0.00 -0.23 1.13 0.29 -2.79 0.00 0.00 177.10 175.50 1rlj n LYS 74 N 5.41 0.02 0.30 0.43 5.02 -1.26 -0.87 118.16 127.21 1rlj n LYS 74 Ca -0.09 0.51 0.17 0.00 -2.02 0.00 0.00 58.31 56.88 1rlj n LYS 74 Cb 0.49 -1.58 0.98 0.00 -0.02 0.00 0.00 35.03 34.91 1rlj n LYS 74 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1rlj h VAL 75 N 0.00 0.37 -0.08 -0.18 2.07 -2.01 -0.12 116.25 116.30 1rlj h VAL 75 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1rlj h VAL 75 Cb 0.01 0.97 0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1rlj h VAL 75 CO 0.00 0.00 0.00 0.79 0.02 0.00 0.00 177.57 178.38 1rlj n TRP 76 N -3.62 0.11 0.00 1.57 8.01 -0.05 -5.00 117.44 118.46 1rlj n TRP 76 Ca -0.02 -0.05 0.00 0.00 -1.31 0.00 0.00 57.50 56.11 1rlj n TRP 76 Cb 0.12 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 29.42 1rlj n TRP 76 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 1rlj n GLY 77 N 0.91 3.42 0.20 6.99 0.00 -0.06 -1.63 105.19 115.02 1rlj n GLY 77 Ca 0.13 0.10 0.13 0.00 0.00 0.00 0.00 46.02 46.39 1rlj n GLY 77 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1rlj h ASP 78 N 0.00 0.00 -0.31 1.61 3.32 -1.94 0.17 116.42 119.26 1rlj h ASP 78 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1rlj h ASP 78 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1rlj h ASP 78 CO 0.00 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.11 1rlj n ASN 79 N -2.42 2.51 -4.67 6.45 3.02 -0.64 -4.85 115.26 114.65 1rlj n ASN 79 Ca -0.02 -1.87 -0.49 0.00 -0.03 0.00 0.00 54.58 52.17 1rlj n ASN 79 Cb 0.05 -0.20 -0.05 0.00 -0.61 0.00 0.00 39.78 38.97 1rlj n ASN 79 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 1rlj n PHE 80 N 0.87 2.28 -3.40 3.10 7.35 0.04 -2.42 117.46 125.29 1rlj n PHE 80 Ca 0.17 0.01 -0.21 0.00 -0.76 0.00 0.00 57.45 56.67 1rlj n PHE 80 Cb 0.45 -2.66 -0.03 0.00 0.35 0.00 0.00 39.48 37.59 1rlj n PHE 80 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1rlj n ALA 81 N 6.94 -1.08 0.24 3.13 0.00 -1.26 -4.80 120.51 123.68 1rlj n ALA 81 Ca 0.24 -0.04 0.13 0.00 0.00 0.00 0.00 53.44 53.77 1rlj n ALA 81 Cb 0.29 -1.86 0.67 0.00 0.00 0.00 0.00 19.45 18.55 1rlj n ALA 81 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 1rlj h LYS 82 N -0.57 0.00 -0.14 0.00 3.64 -1.70 -2.55 116.57 115.25 1rlj h LYS 82 Ca -0.33 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.04 1rlj h LYS 82 Cb 1.22 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.03 1rlj h LYS 82 CO 0.46 0.00 0.04 0.66 -2.27 0.00 0.00 179.45 178.33 1rlj h SER 83 N 0.00 0.17 -0.45 4.20 4.64 -1.82 -1.46 113.55 118.83 1rlj h SER 83 Ca 0.00 -0.01 -0.08 0.00 -0.47 0.00 0.00 61.79 61.23 1rlj h SER 83 Cb 0.09 -0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 62.12 1rlj h SER 83 CO 0.00 0.18 -0.04 0.00 -0.87 0.00 0.00 176.83 176.10 1rlj h ALA 84 N 1.85 0.61 -0.44 5.18 0.00 -1.80 -0.82 119.26 123.84 1rlj h ALA 84 Ca 0.05 -0.29 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 1rlj h ALA 84 Cb 0.07 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1rlj h ALA 84 CO -0.00 0.44 0.11 -0.44 0.00 0.00 0.00 179.25 179.35 1rlj h ASP 85 N 0.66 0.66 -0.19 0.00 3.32 -1.57 -0.49 116.42 118.82 1rlj h ASP 85 Ca 0.12 -0.23 -0.01 0.00 0.02 0.00 0.00 57.03 56.93 1rlj h ASP 85 Cb 0.55 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 1rlj h ASP 85 CO 0.03 0.72 0.08 0.74 -1.72 0.00 0.00 179.24 179.09 1rlj h THR 86 N 0.58 1.15 -0.38 0.35 2.02 -1.18 -1.99 112.91 113.45 1rlj h THR 86 Ca 0.14 -0.44 -0.02 0.00 0.77 0.00 0.00 66.41 66.86 1rlj h THR 86 Cb 0.31 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.80 1rlj h THR 86 CO 0.00 0.14 0.15 0.40 0.37 0.00 0.00 175.52 176.59 1rlj h ILE 87 N 0.16 1.19 0.01 3.11 2.04 -1.10 -0.72 117.51 122.21 1rlj h ILE 87 Ca 0.06 -0.59 0.03 0.00 1.00 0.00 0.00 64.86 65.36 1rlj h ILE 87 Cb 0.15 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.05 1rlj h ILE 87 CO -0.01 0.21 -0.30 -1.28 0.00 0.00 0.00 178.15 176.78 1rlj h SER 88 N 0.48 -0.88 -0.21 1.72 0.87 -0.96 0.10 113.55 114.66 1rlj h SER 88 Ca 0.13 0.12 -0.02 0.00 -1.23 0.00 0.00 61.79 60.78 1rlj h SER 88 Cb 0.19 0.35 -0.01 0.00 -0.44 0.00 0.00 62.40 62.49 1rlj h SER 88 CO -0.01 -0.37 0.06 -0.09 -0.53 0.00 0.00 176.83 175.89 1rlj h ARG 89 N -0.45 0.34 -0.04 2.24 2.43 -1.33 0.18 114.38 117.75 1rlj h ARG 89 Ca 0.06 -0.08 0.03 0.00 -0.81 0.00 0.00 59.98 59.18 1rlj h ARG 89 Cb 0.53 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 30.00 1rlj h ARG 89 CO -0.24 0.45 -0.14 0.37 -1.51 0.00 0.00 179.97 178.89 1rlj h GLN 90 N 0.17 -0.21 -0.49 0.20 5.75 -0.89 -3.19 115.11 116.45 1rlj h GLN 90 Ca 0.07 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 1rlj h GLN 90 Cb 0.26 0.05 0.00 0.00 1.07 0.00 0.00 27.48 28.86 1rlj h GLN 90 CO -0.00 -0.14 0.00 0.66 -2.65 0.00 0.00 178.83 176.70 1rlj n TYR 91 N -5.28 0.65 -3.60 3.99 4.01 0.33 -4.99 117.16 112.26 1rlj n TYR 91 Ca -0.04 -0.37 -0.21 0.00 -0.16 0.00 0.00 57.90 57.12 1rlj n TYR 91 Cb 0.20 -0.00 0.05 0.00 -0.31 0.00 0.00 39.34 39.27 1rlj n TYR 91 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 1rlj n GLN 92 N 1.37 -4.64 -4.25 -0.72 1.13 0.60 -5.02 117.38 105.85 1rlj n GLN 92 Ca 0.20 0.67 -0.18 0.00 -1.94 0.00 0.00 57.00 55.75 1rlj n GLN 92 Cb 0.57 -5.28 -0.11 0.00 0.11 0.00 0.00 30.24 25.53 1rlj n GLN 92 CO 0.00 0.00 0.00 0.14 -1.44 0.00 0.00 177.06 175.76 1rlj s VAL 93 N -3.57 1.37 0.58 5.09 -7.23 -0.94 -5.05 120.40 110.66 1rlj s VAL 93 Ca 0.09 -1.78 -0.16 0.00 -1.81 0.00 0.00 61.98 58.32 1rlj s VAL 93 Cb -0.02 -1.60 -0.04 0.00 0.56 0.00 0.00 36.38 35.28 1rlj s VAL 93 CO 0.79 -0.44 1.06 -2.16 -0.31 0.00 0.00 175.10 174.04 1rlj s PRO 94 N -2.79 3.36 -0.28 4.82 0.04 -1.26 -4.44 135.00 134.45 1rlj s PRO 94 Ca 0.10 1.22 -0.21 0.00 0.04 0.00 0.00 61.00 62.15 1rlj s PRO 94 Cb -0.04 -2.04 -0.01 0.00 0.04 0.00 0.00 34.50 32.45 1rlj s PRO 94 CO 0.03 -0.78 0.68 0.42 0.04 0.00 0.00 177.00 177.40 1rlj s ILE 95 N -2.40 4.91 0.07 0.56 1.01 -1.26 -1.32 121.20 122.77 1rlj s ILE 95 Ca 0.64 1.09 -0.11 0.00 0.00 0.00 0.00 60.65 62.27 1rlj s ILE 95 Cb -0.16 -4.02 -0.26 0.00 0.01 0.00 0.00 42.46 38.03 1rlj s ILE 95 CO 0.35 -0.10 1.16 -0.07 0.00 0.00 0.00 174.94 176.28 1rlj h LEU 96 N 9.15 0.76 -7.00 2.97 3.38 -0.22 -3.47 115.31 120.88 1rlj h LEU 96 Ca -0.26 -0.68 0.25 0.00 0.09 0.00 0.00 57.88 57.28 1rlj h LEU 96 Cb 1.11 -0.24 -0.23 0.00 0.09 0.00 0.00 40.66 41.39 1rlj h LEU 96 CO 0.82 1.50 0.88 -2.28 0.09 0.00 0.00 178.44 179.44 1rlj s HIS 97 N -3.03 -0.09 -0.08 1.13 5.04 -1.25 -4.67 115.29 112.34 1rlj s HIS 97 Ca -0.08 0.12 0.01 0.00 -1.54 0.00 0.00 55.06 53.57 1rlj s HIS 97 Cb 0.07 0.50 0.02 0.00 0.04 0.00 0.00 32.58 33.20 1rlj s HIS 97 CO 0.91 -0.11 -0.10 0.15 -2.34 0.00 0.00 174.74 173.26 1rlj s LYS 98 N -1.59 1.52 0.17 2.88 1.02 -1.26 -1.61 119.74 120.87 1rlj s LYS 98 Ca 0.08 -0.32 -0.03 0.00 0.02 0.00 0.00 55.97 55.72 1rlj s LYS 98 Cb -0.01 -1.38 -0.03 0.00 -0.52 0.00 0.00 37.83 35.89 1rlj s LYS 98 CO -0.05 -0.08 0.15 -0.59 -0.92 0.00 0.00 175.35 173.86 1rlj s PHE 99 N 1.01 0.87 -0.10 3.18 -0.12 -0.68 -4.99 117.98 117.15 1rlj s PHE 99 Ca -0.08 -1.18 -0.16 0.00 -0.05 0.00 0.00 56.93 55.46 1rlj s PHE 99 Cb -0.15 -0.40 -0.05 0.00 -0.63 0.00 0.00 43.02 41.80 1rlj s PHE 99 CO -0.00 -0.63 0.39 -1.21 -0.05 0.00 0.00 175.22 173.72 1rlj s GLU 100 N -4.08 4.20 2.92 1.99 2.02 -1.26 -0.54 118.70 123.95 1rlj s GLU 100 Ca 0.28 0.32 0.00 0.00 0.02 0.00 0.00 54.97 55.59 1rlj s GLU 100 Cb 0.06 -3.38 0.00 0.00 0.10 0.00 0.00 34.13 30.91 1rlj s GLU 100 CO 0.06 0.32 0.00 1.28 0.02 0.00 0.00 175.26 176.94 1rlj n LEU 101 N 3.16 0.00 -0.01 1.80 4.77 0.12 -0.64 117.00 126.20 1rlj n LEU 101 Ca -0.10 0.00 0.15 0.00 -0.03 0.00 0.00 56.01 56.03 1rlj n LEU 101 Cb 0.52 0.00 0.80 0.00 -2.33 0.00 0.00 43.42 42.41 1rlj n LEU 101 CO 0.40 0.00 1.04 -1.20 -1.33 0.00 0.00 177.39 176.30 1rlj n SER 102 N 3.56 0.05 -0.08 -1.43 7.64 -1.26 -4.55 113.62 117.55 1rlj n SER 102 Ca 0.00 -0.44 0.01 0.00 1.01 0.00 0.00 58.87 59.45 1rlj n SER 102 Cb 0.00 -0.18 -0.01 0.00 -1.01 0.00 0.00 64.21 63.01 1rlj n SER 102 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1rlj n GLY 103 N 1.20 -2.64 3.99 0.23 0.00 0.19 -4.07 105.19 104.09 1rlj n GLY 103 Ca 0.17 -1.43 -0.21 0.00 0.00 0.00 0.00 46.02 44.55 1rlj n GLY 103 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1rlj s THR 104 N -3.04 2.19 0.41 2.61 -4.23 -1.26 -4.96 115.64 107.35 1rlj s THR 104 Ca 0.00 -1.14 0.15 0.00 -1.18 0.00 0.00 61.69 59.52 1rlj s THR 104 Cb 0.00 -2.33 0.15 0.00 1.34 0.00 0.00 72.50 71.67 1rlj s THR 104 CO 0.00 0.00 1.93 0.77 -0.54 0.00 0.00 174.62 176.78 1rlj h SER 105 N 0.44 0.00 -0.51 3.99 4.64 -1.99 -1.89 113.55 118.22 1rlj h SER 105 Ca -0.34 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.87 1rlj h SER 105 Cb 1.29 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.36 1rlj h SER 105 CO 0.47 0.26 -0.11 0.50 -0.87 0.00 0.00 176.83 177.08 1rlj h LYS 106 N 0.00 1.00 -0.64 4.77 1.63 -1.99 -1.45 116.57 119.88 1rlj h LYS 106 Ca -0.00 -0.36 -0.08 0.00 -0.85 0.00 0.00 60.65 59.35 1rlj h LYS 106 Cb 0.48 -0.07 -0.03 0.00 -0.60 0.00 0.00 32.23 32.01 1rlj h LYS 106 CO 0.03 1.04 0.08 -0.44 -3.45 0.00 0.00 179.45 176.72 1rlj h ASP 107 N 0.89 1.02 -0.42 4.20 3.32 -1.74 -1.41 116.42 122.28 1rlj h ASP 107 Ca 0.14 -0.25 -0.02 0.00 0.02 0.00 0.00 57.03 56.92 1rlj h ASP 107 Cb 0.67 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.93 1rlj h ASP 107 CO 0.05 1.03 0.19 0.58 -1.72 0.00 0.00 179.24 179.37 1rlj h VAL 108 N 0.99 1.19 0.06 -1.35 2.07 -1.16 -0.38 116.25 117.67 1rlj h VAL 108 Ca 0.19 -0.54 0.00 0.00 0.82 0.00 0.00 66.70 67.17 1rlj h VAL 108 Cb 0.46 0.76 -0.00 0.00 -1.52 0.00 0.00 31.29 30.99 1rlj h VAL 108 CO 0.02 0.20 -0.05 -0.33 0.02 0.00 0.00 177.57 177.43 1rlj h GLU 109 N 0.54 -0.11 -0.43 1.57 4.39 -1.02 -0.84 114.58 118.68 1rlj h GLU 109 Ca 0.14 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.84 1rlj h GLU 109 Cb 0.14 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 1rlj h GLU 109 CO -0.02 -0.07 0.23 -0.07 -1.16 0.00 0.00 179.01 177.92 1rlj h LEU 110 N -0.11 0.55 0.39 1.33 3.38 -1.15 -1.65 115.31 118.05 1rlj h LEU 110 Ca -0.00 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 57.84 1rlj h LEU 110 Cb 0.10 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1rlj h LEU 110 CO -0.00 0.50 -0.19 0.15 0.09 0.00 0.00 178.44 178.99 1rlj h PHE 111 N 0.56 -0.49 -0.42 1.13 3.57 -0.92 -1.81 116.94 118.56 1rlj h PHE 111 Ca 0.15 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.62 1rlj h PHE 111 Cb 0.08 0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.96 1rlj h PHE 111 CO -0.02 -0.30 0.16 1.79 -2.23 0.00 0.00 178.31 177.71 1rlj h THR 112 N -0.53 1.16 -0.40 4.41 1.35 -1.11 -1.11 112.91 116.69 1rlj h THR 112 Ca -0.05 -0.51 -0.13 0.00 -0.55 0.00 0.00 66.41 65.16 1rlj h THR 112 Cb 0.40 0.68 -0.01 0.00 -1.73 0.00 0.00 68.15 67.49 1rlj h THR 112 CO 0.09 0.20 -0.27 1.56 -0.25 0.00 0.00 175.52 176.84 1rlj h GLN 113 N 0.59 0.84 -0.06 4.72 1.08 -1.18 -2.72 115.11 118.38 1rlj h GLN 113 Ca 0.14 -0.37 -0.11 0.00 -1.45 0.00 0.00 58.65 56.86 1rlj h GLN 113 Cb 0.13 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.53 1rlj h GLN 113 CO -0.01 1.01 -0.47 0.93 -0.95 0.00 0.00 178.83 179.34 1rlj h GLU 114 N 0.72 0.14 -0.54 1.46 4.39 -0.74 -2.19 114.58 117.82 1rlj h GLU 114 Ca 0.09 -0.08 -0.08 0.00 0.34 0.00 0.00 59.36 59.63 1rlj h GLU 114 Cb 0.82 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.45 1rlj h GLU 114 CO 0.07 0.59 0.02 0.28 -1.16 0.00 0.00 179.01 178.80 1rlj h VAL 115 N 0.12 1.26 -0.61 3.13 2.07 -1.06 -1.47 116.25 119.69 1rlj h VAL 115 Ca 0.01 -1.08 -0.08 0.00 0.82 0.00 0.00 66.70 66.37 1rlj h VAL 115 Cb 0.87 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 31.51 1rlj h VAL 115 CO 0.07 0.39 0.08 -0.08 0.02 0.00 0.00 177.57 178.04 1rlj h GLU 116 N 0.82 1.00 -0.11 1.57 4.81 -1.28 -0.75 114.58 120.66 1rlj h GLU 116 Ca 0.16 -0.26 -0.01 0.00 -0.13 0.00 0.00 59.36 59.11 1rlj h GLU 116 Cb 0.51 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 29.76 1rlj h GLU 116 CO 0.02 0.93 0.02 0.00 -0.73 0.00 0.00 179.01 179.26 1rlj h ARG 117 N 0.94 0.17 -0.37 1.92 3.08 -1.17 -1.15 114.38 117.79 1rlj h ARG 117 Ca 0.19 -0.04 -0.10 0.00 0.07 0.00 0.00 59.98 60.09 1rlj h ARG 117 Cb 0.43 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.44 1rlj h ARG 117 CO 0.01 0.35 -0.18 0.28 -1.07 0.00 0.00 179.97 179.37 1rlj h VAL 118 N -0.04 1.26 -0.42 2.04 2.07 -1.20 -1.22 116.25 118.74 1rlj h VAL 118 Ca 0.03 -1.23 -0.08 0.00 0.82 0.00 0.00 66.70 66.23 1rlj h VAL 118 Cb 0.26 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.18 1rlj h VAL 118 CO 0.00 0.41 -0.07 0.58 0.02 0.00 0.00 177.57 178.52 1rlj h VAL 119 N 0.62 1.27 -0.62 2.57 2.07 -1.09 0.40 116.25 121.48 1rlj h VAL 119 Ca 0.10 -1.14 -0.00 0.00 0.82 0.00 0.00 66.70 66.47 1rlj h VAL 119 Cb 0.65 1.16 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 1rlj h VAL 119 CO 0.05 0.39 0.37 0.74 0.02 0.00 0.00 177.57 179.13 1rlj h THR 120 N 0.60 1.18 0.11 2.57 2.02 -1.01 0.13 112.91 118.52 1rlj h THR 120 Ca 0.11 -0.41 -0.28 0.00 0.77 0.00 0.00 66.41 66.60 1rlj h THR 120 Cb 0.58 0.34 0.02 0.00 -1.74 0.00 0.00 68.15 67.34 1rlj h THR 120 CO 0.03 0.19 -1.19 0.50 0.37 0.00 0.00 175.52 175.42 1rlj h LYS 121 N 0.84 0.44 -0.01 6.66 3.64 -1.06 -3.39 116.57 123.68 1rlj h LYS 121 Ca 0.22 -0.62 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 1rlj h LYS 121 Cb -0.02 0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.01 1rlj h LYS 121 CO -0.04 1.26 -0.04 0.43 -2.27 0.00 0.00 179.45 178.79 1rlj n SER 122 N -3.68 1.42 0.21 4.20 7.64 0.14 -4.69 113.62 118.86 1rlj n SER 122 Ca -0.10 -1.21 -0.08 0.00 1.01 0.00 0.00 58.87 58.49 1rlj n SER 122 Cb 0.97 0.14 -0.04 0.00 -1.01 0.00 0.00 64.21 64.28 1rlj n SER 122 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1rlj h SER 123 N 1.22 -0.45 -0.78 6.43 0.87 -0.85 0.36 113.55 120.36 1rlj h SER 123 Ca 0.00 0.02 0.18 0.00 -1.23 0.00 0.00 61.79 60.76 1rlj h SER 123 Cb 0.28 0.12 -0.12 0.00 -0.44 0.00 0.00 62.40 62.23 1rlj h SER 123 CO 0.00 -0.31 0.14 0.00 -0.53 0.00 0.00 176.83 176.13 1rlj h ALA 124 N -1.74 0.99 0.57 6.23 0.00 -1.85 -2.36 119.26 121.11 1rlj h ALA 124 Ca -0.05 0.21 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1rlj h ALA 124 Cb 0.40 0.31 0.01 0.00 0.00 0.00 0.00 17.79 18.51 1rlj h ALA 124 CO 0.09 -0.40 -0.28 -0.22 0.00 0.00 0.00 179.25 178.44 1rlj h LYS 125 N 0.20 -0.74 0.00 0.00 3.64 -1.82 -3.55 116.57 114.30 1rlj h LYS 125 Ca 0.45 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.88 1rlj h LYS 125 Cb 0.82 0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1rlj h LYS 125 CO -0.60 -0.44 0.00 -0.12 -2.27 0.00 0.00 179.45 176.03