#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqa n MET 5 N 0.00 1.13 -0.11 3.17 0.00 -1.26 -2.55 117.12 117.49 2pqa n MET 5 Ca 0.00 -0.20 0.05 0.00 0.00 0.00 0.00 57.70 57.56 2pqa n MET 5 Cb 0.00 -1.17 0.11 0.00 0.00 0.00 0.00 33.22 32.16 2pqa n MET 5 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 2pqa n ASP 6 N -0.46 2.56 -4.75 7.83 9.92 -1.26 -5.01 116.55 125.38 2pqa n ASP 6 Ca 0.08 -1.82 -0.23 0.00 -0.53 0.00 0.00 54.79 52.29 2pqa n ASP 6 Cb 0.08 -0.15 -0.06 0.00 -0.64 0.00 0.00 41.12 40.35 2pqa n ASP 6 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 2pqa s LEU 7 N -0.96 3.31 0.12 0.64 1.43 -1.06 -5.11 118.68 117.06 2pqa s LEU 7 Ca 0.19 -0.74 -0.31 0.00 -1.03 0.00 0.00 54.13 52.25 2pqa s LEU 7 Cb 0.11 -1.81 -0.07 0.00 0.03 0.00 0.00 46.19 44.45 2pqa s LEU 7 CO 0.14 -0.31 1.26 -2.84 0.23 0.00 0.00 176.35 174.84 2pqa s PRO 8 N -3.87 4.41 -0.26 1.29 0.02 -1.26 -5.05 135.00 130.28 2pqa s PRO 8 Ca 0.38 1.91 -0.02 0.00 0.02 0.00 0.00 61.00 63.30 2pqa s PRO 8 Cb -0.03 -3.27 0.03 0.00 0.02 0.00 0.00 34.50 31.25 2pqa s PRO 8 CO 0.23 -0.26 -0.05 1.03 -0.33 0.00 0.00 177.00 177.62 2pqa s ARG 9 N 0.60 2.79 0.31 5.54 0.52 -1.26 -4.69 118.95 122.75 2pqa s ARG 9 Ca 0.59 -1.01 -0.29 0.00 -0.52 0.00 0.00 55.73 54.49 2pqa s ARG 9 Cb -0.33 -3.03 -0.11 0.00 0.52 0.00 0.00 34.95 32.00 2pqa s ARG 9 CO 0.32 -0.43 1.45 -1.12 0.02 0.00 0.00 175.30 175.54 2pqa s SER 10 N 1.32 6.55 -0.27 0.23 0.01 -1.09 -4.43 113.70 116.02 2pqa s SER 10 Ca -0.01 2.82 -0.22 0.00 1.31 0.00 0.00 55.95 59.85 2pqa s SER 10 Cb -0.17 -2.64 -0.01 0.00 0.21 0.00 0.00 66.02 63.41 2pqa s SER 10 CO -0.04 -0.74 0.73 -0.13 0.41 0.00 0.00 173.24 173.46 2pqa s ARG 11 N -1.12 4.07 0.08 12.44 0.52 -1.26 0.27 118.95 133.95 2pqa s ARG 11 Ca 0.56 0.64 0.07 0.00 -0.52 0.00 0.00 55.73 56.48 2pqa s ARG 11 Cb -0.44 -3.68 -0.03 0.00 0.52 0.00 0.00 34.95 31.33 2pqa s ARG 11 CO 0.51 -0.53 -0.19 -1.50 0.02 0.00 0.00 175.30 173.62 2pqa s ILE 12 N 2.73 1.52 0.37 1.52 2.07 -0.31 -4.89 121.20 124.20 2pqa s ILE 12 Ca 0.30 -1.40 0.08 0.00 -1.41 0.00 0.00 60.65 58.22 2pqa s ILE 12 Cb -0.15 -1.38 -0.04 0.00 0.13 0.00 0.00 42.46 41.01 2pqa s ILE 12 CO 0.09 -0.06 0.18 0.54 -1.91 0.00 0.00 174.94 173.78 2pqa s ASN 13 N -1.72 4.65 0.04 4.50 2.20 -1.26 -4.33 114.94 119.02 2pqa s ASN 13 Ca 0.04 -0.86 -0.30 0.00 -0.94 0.00 0.00 52.86 50.79 2pqa s ASN 13 Cb -0.10 -0.63 -0.08 0.00 -2.00 0.00 0.00 41.25 38.44 2pqa s ASN 13 CO 0.03 -0.42 1.76 0.00 -2.94 0.00 0.00 177.10 175.53 2pqa s ALA 14 N -2.49 3.66 0.00 3.54 0.00 -1.26 -1.56 121.76 123.65 2pqa s ALA 14 Ca 0.40 1.21 0.00 0.00 0.00 0.00 0.00 51.96 53.57 2pqa s ALA 14 Cb -0.01 -3.76 0.00 0.00 0.00 0.00 0.00 23.12 19.36 2pqa s ALA 14 CO 0.23 -1.31 0.00 0.41 0.00 0.00 0.00 175.76 175.09 2pqa n GLY 15 N 4.20 3.97 0.04 0.00 0.00 -1.26 -4.88 105.19 107.26 2pqa n GLY 15 Ca 0.17 -0.83 0.12 0.00 0.00 0.00 0.00 46.02 45.48 2pqa n GLY 15 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 2pqa n MET 16 N 0.00 0.24 -0.28 1.61 2.81 -0.60 -4.42 117.12 116.47 2pqa n MET 16 Ca 0.00 0.03 -0.07 0.00 -1.81 0.00 0.00 57.70 55.85 2pqa n MET 16 Cb 0.00 -1.61 -0.03 0.00 -0.71 0.00 0.00 33.22 30.87 2pqa n MET 16 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 2pqa h LEU 17 N 0.00 -1.59 -0.70 4.03 3.38 -1.90 -1.93 115.31 116.60 2pqa h LEU 17 Ca 0.00 0.27 0.06 0.00 0.09 0.00 0.00 57.88 58.31 2pqa h LEU 17 Cb 0.69 0.74 -0.06 0.00 0.09 0.00 0.00 40.66 42.13 2pqa h LEU 17 CO 0.00 -0.31 0.40 0.00 0.09 0.00 0.00 178.44 178.62 2pqa h ALA 18 N 0.77 0.94 0.00 1.53 0.00 -1.91 0.31 119.26 120.91 2pqa h ALA 18 Ca 0.21 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.14 2pqa h ALA 18 Cb 0.55 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2pqa h ALA 18 CO -0.80 0.08 0.00 1.04 0.00 0.00 0.00 179.25 179.57 2pqa n GLN 19 N -4.76 0.39 -0.33 0.00 3.00 -0.78 -3.18 117.38 111.71 2pqa n GLN 19 Ca 0.09 0.07 0.08 0.00 -0.01 0.00 0.00 57.00 57.23 2pqa n GLN 19 Cb 0.18 -1.50 0.16 0.00 0.00 0.00 0.00 30.24 29.08 2pqa n GLN 19 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.06 178.25 2pqa n PHE 20 N -1.21 0.00 -1.65 1.08 3.01 0.08 -5.05 117.46 113.72 2pqa n PHE 20 Ca 0.11 -1.16 -0.47 0.00 1.01 0.00 0.00 57.45 56.95 2pqa n PHE 20 Cb 0.14 -0.19 -0.04 0.00 -0.01 0.00 0.00 39.48 39.38 2pqa n PHE 20 CO 0.00 0.00 0.00 -0.89 1.01 0.00 0.00 176.76 176.88 2pqa n ILE 21 N -1.22 0.18 -0.47 4.37 5.41 -1.12 -1.83 119.36 124.69 2pqa n ILE 21 Ca 0.16 -0.05 0.00 0.00 1.00 0.00 0.00 62.75 63.87 2pqa n ILE 21 Cb 0.67 -1.37 0.00 0.00 -0.71 0.00 0.00 39.64 38.24 2pqa n ILE 21 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 2pqa n ASP 22 N 2.99 0.00 -4.87 4.38 2.03 0.11 -4.96 116.55 116.24 2pqa n ASP 22 Ca 0.16 0.00 -0.36 0.00 0.52 0.00 0.00 54.79 55.11 2pqa n ASP 22 Cb 0.27 -0.25 -0.06 0.00 -0.72 0.00 0.00 41.12 40.37 2pqa n ASP 22 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 2pqa s LYS 23 N -0.06 3.67 0.28 -0.67 1.02 -0.76 -4.73 119.74 118.49 2pqa s LYS 23 Ca 0.00 0.09 -0.30 0.00 0.02 0.00 0.00 55.97 55.78 2pqa s LYS 23 Cb 0.00 -3.13 -0.11 0.00 -0.52 0.00 0.00 37.83 34.06 2pqa s LYS 23 CO 0.00 0.68 1.60 -2.14 -0.92 0.00 0.00 175.35 174.57 2pqa s PRO 24 N -1.41 4.13 0.15 -1.68 0.02 -1.26 -2.53 135.00 132.42 2pqa s PRO 24 Ca 0.24 2.57 0.01 0.00 0.02 0.00 0.00 61.00 63.84 2pqa s PRO 24 Cb -0.14 -3.03 -0.04 0.00 0.02 0.00 0.00 34.50 31.30 2pqa s PRO 24 CO 0.13 -0.63 -0.01 0.14 -0.33 0.00 0.00 177.00 176.30 2pqa s VAL 25 N 0.09 0.62 -0.20 3.83 -7.23 0.85 -2.69 120.40 115.68 2pqa s VAL 25 Ca 0.64 -1.96 0.00 0.00 -1.81 0.00 0.00 61.98 58.85 2pqa s VAL 25 Cb -0.48 -2.02 0.05 0.00 0.56 0.00 0.00 36.38 34.49 2pqa s VAL 25 CO 0.46 -0.56 -0.07 0.00 -0.31 0.00 0.00 175.10 174.63 2pqa s PHE 27 N 1.49 2.45 -0.13 0.00 5.36 -0.49 -1.17 117.98 125.49 2pqa s PHE 27 Ca -0.02 -1.40 -0.02 0.00 -0.96 0.00 0.00 56.93 54.53 2pqa s PHE 27 Cb -0.17 -1.74 -0.02 0.00 -0.34 0.00 0.00 43.02 40.75 2pqa s PHE 27 CO -0.07 -0.72 -0.06 0.08 -1.46 0.00 0.00 175.22 172.98 2pqa s VAL 28 N 1.34 3.67 0.17 3.12 1.01 -1.26 -1.28 120.40 127.17 2pqa s VAL 28 Ca 0.04 -0.45 -0.17 0.00 0.00 0.00 0.00 61.98 61.40 2pqa s VAL 28 Cb -0.13 -2.57 0.06 0.00 0.00 0.00 0.00 36.38 33.73 2pqa s VAL 28 CO -0.11 0.52 0.82 0.61 0.00 0.00 0.00 175.10 176.94 2pqa n GLY 29 N 3.30 0.78 3.74 4.51 0.00 -1.02 -4.59 105.19 111.92 2pqa n GLY 29 Ca -0.18 -1.12 -0.40 0.00 0.00 0.00 0.00 46.02 44.32 2pqa n GLY 29 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2pqa s ARG 30 N -2.05 4.49 0.16 1.61 3.52 0.82 -1.23 118.95 126.27 2pqa s ARG 30 Ca 0.18 1.06 -0.31 0.00 -0.13 0.00 0.00 55.73 56.53 2pqa s ARG 30 Cb -0.03 -3.36 -0.08 0.00 -1.56 0.00 0.00 34.95 29.92 2pqa s ARG 30 CO 0.05 0.28 1.34 -1.17 -0.81 0.00 0.00 175.30 174.99 2pqa s LEU 31 N -0.04 4.39 -0.19 -0.88 2.96 -0.40 -0.64 118.68 123.88 2pqa s LEU 31 Ca 0.38 2.35 -0.04 0.00 -0.22 0.00 0.00 54.13 56.61 2pqa s LEU 31 Cb -0.20 -3.60 -0.10 0.00 0.50 0.00 0.00 46.19 42.78 2pqa s LEU 31 CO 0.23 -0.57 -0.20 -0.62 -1.32 0.00 0.00 176.35 173.86 2pqa n GLU 32 N 3.23 0.44 -3.62 1.98 -0.58 0.37 -4.74 120.64 117.72 2pqa n GLU 32 Ca 0.08 0.14 -0.09 0.00 -0.42 0.00 0.00 57.16 56.87 2pqa n GLU 32 Cb 0.43 -1.29 -0.06 0.00 -0.57 0.00 0.00 31.44 29.94 2pqa n GLU 32 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 2pqa s LYS 33 N -2.36 0.51 -0.06 3.49 2.20 -1.24 -5.00 119.74 117.28 2pqa s LYS 33 Ca -0.26 0.45 0.05 0.00 -0.36 0.00 0.00 55.97 55.85 2pqa s LYS 33 Cb 0.08 0.25 -0.00 0.00 -1.51 0.00 0.00 37.83 36.64 2pqa s LYS 33 CO 0.39 -0.09 -0.21 0.42 -0.36 0.00 0.00 175.35 175.49 2pqa s ILE 34 N -0.14 1.79 0.36 5.43 1.01 -1.26 -1.68 121.20 126.70 2pqa s ILE 34 Ca 0.02 -0.90 -0.28 0.00 0.00 0.00 0.00 60.65 59.48 2pqa s ILE 34 Cb -0.04 -1.53 -0.11 0.00 0.01 0.00 0.00 42.46 40.78 2pqa s ILE 34 CO -0.05 0.50 1.49 1.57 0.00 0.00 0.00 174.94 178.46 2pqa n HIS 35 N 3.19 2.91 -0.36 3.97 -0.00 0.02 -4.88 115.22 120.08 2pqa n HIS 35 Ca -0.18 0.42 0.34 0.00 -0.00 0.00 0.00 57.72 58.29 2pqa n HIS 35 Cb 0.52 -2.54 0.70 0.00 -0.00 0.00 0.00 29.99 28.68 2pqa n HIS 35 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 2pqa h PRO 36 N 3.28 0.08 0.00 1.57 0.11 -1.99 0.12 132.00 135.17 2pqa h PRO 36 Ca -0.50 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.61 2pqa h PRO 36 Cb 1.24 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.33 2pqa h PRO 36 CO 0.67 0.06 0.00 1.79 -0.21 0.00 0.00 178.00 180.30 2pqa h THR 37 N 0.09 0.00 -0.17 -1.15 1.35 -1.94 -3.47 112.91 107.62 2pqa h THR 37 Ca 0.61 -0.51 -0.07 0.00 -0.55 0.00 0.00 66.41 65.88 2pqa h THR 37 Cb 2.23 1.46 -0.03 0.00 -1.73 0.00 0.00 68.15 70.08 2pqa h THR 37 CO -0.09 0.00 -0.07 0.61 -0.25 0.00 0.00 175.52 175.72 2pqa n GLY 38 N 0.95 0.63 0.86 5.82 0.00 0.41 -4.66 105.19 109.20 2pqa n GLY 38 Ca 0.04 -0.35 0.10 0.00 0.00 0.00 0.00 46.02 45.81 2pqa n GLY 38 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2pqa n LYS 39 N -2.18 1.97 -3.68 1.61 5.02 -1.26 -1.65 118.16 117.99 2pqa n LYS 39 Ca -0.04 -1.87 -0.14 0.00 -2.02 0.00 0.00 58.31 54.24 2pqa n LYS 39 Cb 0.21 -1.39 -0.07 0.00 -0.02 0.00 0.00 35.03 33.75 2pqa n LYS 39 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2pqa s MET 40 N -1.41 0.83 0.21 1.97 0.23 -1.26 -0.34 119.30 119.53 2pqa s MET 40 Ca 0.27 -0.13 -0.12 0.00 -1.03 0.00 0.00 55.69 54.68 2pqa s MET 40 Cb 0.17 0.37 -0.00 0.00 -1.53 0.00 0.00 34.83 33.85 2pqa s MET 40 CO 0.25 -0.25 0.41 -0.59 -2.03 0.00 0.00 175.02 172.80 2pqa s PHE 41 N -1.61 0.32 -0.00 3.16 -0.12 -0.45 -0.80 117.98 118.48 2pqa s PHE 41 Ca -0.11 -0.67 0.06 0.00 -0.05 0.00 0.00 56.93 56.16 2pqa s PHE 41 Cb -0.03 0.12 -0.03 0.00 -0.63 0.00 0.00 43.02 42.45 2pqa s PHE 41 CO 0.04 -0.88 -0.19 0.42 -0.05 0.00 0.00 175.22 174.56 2pqa s ILE 42 N -3.98 2.70 0.02 -4.49 1.01 -0.68 -0.05 121.20 115.74 2pqa s ILE 42 Ca 0.19 -1.01 0.04 0.00 0.00 0.00 0.00 60.65 59.87 2pqa s ILE 42 Cb 0.01 -2.07 -0.02 0.00 0.01 0.00 0.00 42.46 40.39 2pqa s ILE 42 CO 0.04 0.48 -0.12 -0.76 0.00 0.00 0.00 174.94 174.58 2pqa s LEU 43 N -1.00 2.13 0.02 2.97 1.43 -0.91 -0.48 118.68 122.84 2pqa s LEU 43 Ca 0.12 -0.38 0.02 0.00 -1.03 0.00 0.00 54.13 52.87 2pqa s LEU 43 Cb -0.10 -0.53 -0.04 0.00 0.03 0.00 0.00 46.19 45.55 2pqa s LEU 43 CO 0.02 0.04 0.01 -0.94 0.23 0.00 0.00 176.35 175.71 2pqa s SER 44 N -0.90 5.18 0.06 2.29 1.04 0.18 -1.48 113.70 120.08 2pqa s SER 44 Ca 0.01 -0.02 0.00 0.00 0.48 0.00 0.00 55.95 56.42 2pqa s SER 44 Cb -0.07 -1.35 0.00 0.00 0.10 0.00 0.00 66.02 64.70 2pqa s SER 44 CO 0.01 0.25 0.00 -0.90 0.98 0.00 0.00 173.24 173.58 2pqa n ASP 45 N 1.18 0.00 -0.61 7.02 5.68 0.25 -0.13 116.55 129.94 2pqa n ASP 45 Ca -0.13 -0.12 0.10 0.00 -0.50 0.00 0.00 54.79 54.14 2pqa n ASP 45 Cb 0.52 0.00 0.35 0.00 -1.14 0.00 0.00 41.12 40.85 2pqa n ASP 45 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2pqa n GLY 46 N 5.00 0.42 0.38 6.12 0.00 -1.26 -2.30 105.19 113.55 2pqa n GLY 46 Ca 0.00 -0.44 0.11 0.00 0.00 0.00 0.00 46.02 45.69 2pqa n GLY 46 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2pqa n GLU 47 N 0.43 0.94 -1.03 1.61 1.02 -1.26 -4.55 120.64 117.79 2pqa n GLU 47 Ca 0.16 -0.77 -0.01 0.00 -0.02 0.00 0.00 57.16 56.52 2pqa n GLU 47 Cb 0.35 -1.48 -0.00 0.00 -0.02 0.00 0.00 31.44 30.28 2pqa n GLU 47 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2pqa n GLY 48 N 1.43 0.49 3.90 0.62 0.00 -0.98 -5.05 105.19 105.61 2pqa n GLY 48 Ca 0.08 -0.42 -0.32 0.00 0.00 0.00 0.00 46.02 45.36 2pqa n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pqa s LYS 49 N -1.07 3.59 0.09 1.61 1.02 -1.26 -4.79 119.74 118.93 2pqa s LYS 49 Ca 0.00 -0.12 -0.04 0.00 0.02 0.00 0.00 55.97 55.83 2pqa s LYS 49 Cb 0.00 -2.95 -0.05 0.00 -0.52 0.00 0.00 37.83 34.31 2pqa s LYS 49 CO 0.00 0.54 0.31 -0.80 -0.92 0.00 0.00 175.35 174.48 2pqa s ASN 50 N -2.21 6.46 -0.01 2.83 -0.87 -1.26 -0.58 114.94 119.29 2pqa s ASN 50 Ca 0.36 0.50 0.04 0.00 -1.57 0.00 0.00 52.86 52.18 2pqa s ASN 50 Cb -0.13 -2.05 -0.01 0.00 -0.02 0.00 0.00 41.25 39.04 2pqa s ASN 50 CO 0.23 0.13 -0.11 -0.83 -2.57 0.00 0.00 177.10 173.94 2pqa s GLY 51 N -2.30 0.57 -0.18 0.66 0.00 -0.55 -4.83 107.32 100.68 2pqa s GLY 51 Ca 0.37 -0.51 -0.13 0.00 0.00 0.00 0.00 44.72 44.44 2pqa s GLY 51 CO 0.24 -0.43 0.26 -1.59 0.00 0.00 0.00 173.10 171.57 2pqa s THR 52 N -0.31 5.32 -0.12 0.90 2.01 -1.26 -2.14 115.64 120.03 2pqa s THR 52 Ca 0.04 0.46 -0.01 0.00 0.31 0.00 0.00 61.69 62.49 2pqa s THR 52 Cb -0.05 -3.60 -0.02 0.00 0.01 0.00 0.00 72.50 68.84 2pqa s THR 52 CO -0.00 0.37 -0.09 -0.63 -0.69 0.00 0.00 174.62 173.58 2pqa s ILE 53 N 0.64 3.43 0.05 1.82 -1.09 0.93 -1.63 121.20 125.35 2pqa s ILE 53 Ca 0.14 -0.54 0.09 0.00 -2.23 0.00 0.00 60.65 58.12 2pqa s ILE 53 Cb -0.13 -2.45 -0.03 0.00 -1.58 0.00 0.00 42.46 38.27 2pqa s ILE 53 CO 0.03 0.53 -0.26 -1.61 -1.23 0.00 0.00 174.94 172.40 2pqa s GLU 54 N 0.12 1.74 -0.03 2.79 2.02 0.12 -1.34 118.70 124.12 2pqa s GLU 54 Ca -0.04 -1.12 0.03 0.00 0.02 0.00 0.00 54.97 53.87 2pqa s GLU 54 Cb -0.14 -1.94 -0.00 0.00 0.10 0.00 0.00 34.13 32.15 2pqa s GLU 54 CO 0.04 0.50 -0.13 -0.51 0.02 0.00 0.00 175.26 175.18 2pqa s LEU 55 N -1.30 1.85 0.33 1.80 1.43 0.54 0.07 118.68 123.41 2pqa s LEU 55 Ca 0.12 -0.26 0.09 0.00 -1.03 0.00 0.00 54.13 53.05 2pqa s LEU 55 Cb -0.10 -0.74 0.58 0.00 0.03 0.00 0.00 46.19 45.96 2pqa s LEU 55 CO 0.02 0.11 1.77 0.24 0.23 0.00 0.00 176.35 178.72 2pqa h MET 56 N 6.30 0.14 -5.40 1.70 2.86 -1.85 -3.44 114.93 115.24 2pqa h MET 56 Ca -0.33 -0.06 -0.47 0.00 -2.06 0.00 0.00 59.70 56.78 2pqa h MET 56 Cb 1.17 -0.01 -0.26 0.00 0.06 0.00 0.00 31.60 32.57 2pqa h MET 56 CO 0.48 0.50 -0.80 -1.21 1.06 0.00 0.00 176.91 176.94 2pqa s GLU 57 N -4.20 1.04 0.66 1.72 0.41 -1.26 -5.10 118.70 111.97 2pqa s GLU 57 Ca -0.04 -0.71 -0.17 0.00 -0.41 0.00 0.00 54.97 53.64 2pqa s GLU 57 Cb 0.14 -1.05 -0.04 0.00 -1.78 0.00 0.00 34.13 31.40 2pqa s GLU 57 CO 0.75 0.27 0.80 -2.30 -0.49 0.00 0.00 175.26 174.29 2pqa n PRO 58 N 2.12 0.59 -1.73 0.39 -0.02 -1.26 -4.80 135.00 130.30 2pqa n PRO 58 Ca -0.17 0.25 -0.42 0.00 -2.02 0.00 0.00 63.50 61.14 2pqa n PRO 58 Cb 0.55 -2.04 -0.00 0.00 -0.02 0.00 0.00 33.50 31.99 2pqa n PRO 58 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2pqa n LEU 59 N -0.74 4.07 -1.69 2.45 4.77 -0.66 -4.95 117.00 120.26 2pqa n LEU 59 Ca 0.13 1.20 -0.16 0.00 -0.03 0.00 0.00 56.01 57.14 2pqa n LEU 59 Cb 0.49 -1.53 0.15 0.00 -2.33 0.00 0.00 43.42 40.19 2pqa n LEU 59 CO 0.49 -0.29 0.85 -0.90 -1.33 0.00 0.00 177.39 176.21 2pqa n ASP 60 N 0.55 3.96 -3.61 -1.43 5.68 -1.26 -4.98 116.55 115.45 2pqa n ASP 60 Ca 0.04 -3.76 -0.04 0.00 -0.50 0.00 0.00 54.79 50.53 2pqa n ASP 60 Cb 0.38 -0.69 -0.02 0.00 -1.14 0.00 0.00 41.12 39.66 2pqa n ASP 60 CO 0.00 0.00 0.00 -1.83 -1.33 0.00 0.00 177.20 174.04 2pqa s GLU 61 N -3.42 0.60 0.19 0.11 -1.05 -1.26 -5.15 118.70 108.72 2pqa s GLU 61 Ca 0.51 -0.28 -0.26 0.00 -0.15 0.00 0.00 54.97 54.80 2pqa s GLU 61 Cb 0.44 0.24 -0.08 0.00 -0.44 0.00 0.00 34.13 34.29 2pqa s GLU 61 CO 0.02 -0.27 0.80 -2.00 0.95 0.00 0.00 175.26 174.76 2pqa s GLU 62 N -2.74 4.58 -0.06 -4.83 2.12 -1.26 -5.06 118.70 111.46 2pqa s GLU 62 Ca 0.10 1.19 0.04 0.00 0.36 0.00 0.00 54.97 56.66 2pqa s GLU 62 Cb 0.00 -3.21 -0.02 0.00 0.26 0.00 0.00 34.13 31.16 2pqa s GLU 62 CO -0.04 0.54 -0.17 0.42 -0.54 0.00 0.00 175.26 175.47 2pqa s ILE 63 N -1.20 2.80 0.24 -3.70 -1.09 -1.26 -5.12 121.20 111.87 2pqa s ILE 63 Ca 0.38 -0.81 -0.22 0.00 -2.23 0.00 0.00 60.65 57.77 2pqa s ILE 63 Cb -0.23 -2.08 0.04 0.00 -1.58 0.00 0.00 42.46 38.60 2pqa s ILE 63 CO 0.26 0.58 0.72 -0.94 -1.23 0.00 0.00 174.94 174.34 2pqa s SER 64 N -0.49 -0.31 0.28 3.58 1.04 -1.26 -5.03 113.70 111.50 2pqa s SER 64 Ca 0.06 -0.46 0.00 0.00 0.48 0.00 0.00 55.95 56.03 2pqa s SER 64 Cb -0.12 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.68 2pqa s SER 64 CO 0.01 -1.22 0.00 0.61 0.98 0.00 0.00 173.24 173.62 2pqa n GLY 65 N -0.44 -0.38 3.69 7.32 0.00 -1.26 -4.70 105.19 109.42 2pqa n GLY 65 Ca -0.07 -1.07 -0.42 0.00 0.00 0.00 0.00 46.02 44.46 2pqa n GLY 65 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2pqa s ILE 66 N 0.00 4.27 -0.05 -0.61 -1.09 -1.26 -1.28 121.20 121.19 2pqa s ILE 66 Ca 0.00 1.59 0.06 0.00 -2.23 0.00 0.00 60.65 60.07 2pqa s ILE 66 Cb 0.00 -4.02 -0.01 0.00 -1.58 0.00 0.00 42.46 36.85 2pqa s ILE 66 CO 0.00 -0.00 -0.22 -0.69 -1.23 0.00 0.00 174.94 172.80 2pqa s VAL 67 N 2.24 1.79 -0.32 2.92 1.01 -0.36 -1.16 120.40 126.52 2pqa s VAL 67 Ca 0.56 -0.93 -0.08 0.00 0.00 0.00 0.00 61.98 61.53 2pqa s VAL 67 Cb -0.24 -1.52 0.01 0.00 0.00 0.00 0.00 36.38 34.63 2pqa s VAL 67 CO 0.22 0.50 0.12 -0.70 0.00 0.00 0.00 175.10 175.24 2pqa s GLU 68 N -0.13 3.05 -0.10 2.72 2.12 0.24 -2.44 118.70 124.16 2pqa s GLU 68 Ca -0.02 -0.90 -0.03 0.00 0.36 0.00 0.00 54.97 54.38 2pqa s GLU 68 Cb -0.12 -3.48 -0.03 0.00 0.26 0.00 0.00 34.13 30.75 2pqa s GLU 68 CO 0.03 -0.50 0.03 0.08 -0.54 0.00 0.00 175.26 174.35 2pqa s VAL 69 N 1.52 4.52 -0.09 3.70 1.01 -0.41 0.69 120.40 131.34 2pqa s VAL 69 Ca 0.02 -0.16 0.04 0.00 0.00 0.00 0.00 61.98 61.88 2pqa s VAL 69 Cb -0.18 -2.93 -0.00 0.00 0.00 0.00 0.00 36.38 33.27 2pqa s VAL 69 CO 0.04 0.59 -0.24 -0.69 0.00 0.00 0.00 175.10 174.81 2pqa s VAL 70 N -0.75 2.11 -0.00 2.92 1.01 0.17 -1.39 120.40 124.47 2pqa s VAL 70 Ca 0.12 -1.01 -0.05 0.00 0.00 0.00 0.00 61.98 61.04 2pqa s VAL 70 Cb -0.12 -1.80 0.02 0.00 0.00 0.00 0.00 36.38 34.48 2pqa s VAL 70 CO 0.02 0.56 0.24 0.61 0.00 0.00 0.00 175.10 176.53 2pqa n GLY 71 N 3.42 0.59 3.78 4.51 0.00 -1.08 -0.69 105.19 115.72 2pqa n GLY 71 Ca -0.19 -0.88 -0.37 0.00 0.00 0.00 0.00 46.02 44.58 2pqa n GLY 71 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2pqa s ARG 72 N -2.00 4.05 0.04 1.61 3.52 -0.65 -0.10 118.95 125.41 2pqa s ARG 72 Ca 0.06 0.23 -0.30 0.00 -0.13 0.00 0.00 55.73 55.58 2pqa s ARG 72 Cb -0.00 -3.33 -0.07 0.00 -1.56 0.00 0.00 34.95 29.99 2pqa s ARG 72 CO -0.00 0.45 1.53 0.08 -0.81 0.00 0.00 175.30 176.56 2pqa s VAL 73 N -0.24 3.34 0.86 7.11 1.01 -1.05 -1.02 120.40 130.40 2pqa s VAL 73 Ca 0.20 0.77 -0.12 0.00 0.00 0.00 0.00 61.98 62.83 2pqa s VAL 73 Cb -0.14 -3.49 0.14 0.00 0.00 0.00 0.00 36.38 32.88 2pqa s VAL 73 CO 0.08 -0.00 1.20 0.42 0.00 0.00 0.00 175.10 176.80 2pqa s THR 74 N 2.47 2.06 0.53 3.92 -4.23 0.25 0.07 115.64 120.70 2pqa s THR 74 Ca 0.69 -0.10 0.20 0.00 -1.18 0.00 0.00 61.69 61.30 2pqa s THR 74 Cb -0.36 -2.95 0.32 0.00 1.34 0.00 0.00 72.50 70.85 2pqa s THR 74 CO 0.30 0.00 2.09 0.00 -0.54 0.00 0.00 174.62 176.47 2pqa h ALA 75 N -1.21 2.17 -0.41 3.99 0.00 -1.95 -2.04 119.26 119.82 2pqa h ALA 75 Ca -0.44 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.46 2pqa h ALA 75 Cb 1.28 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.08 2pqa h ALA 75 CO 0.49 -0.25 0.00 1.63 0.00 0.00 0.00 179.25 181.13 2pqa n LYS 76 N -4.45 2.32 -2.00 0.00 5.02 -1.26 -4.91 118.16 112.87 2pqa n LYS 76 Ca 0.02 -1.62 -0.17 0.00 -2.02 0.00 0.00 58.31 54.51 2pqa n LYS 76 Cb 0.28 -1.49 -0.03 0.00 -0.02 0.00 0.00 35.03 33.77 2pqa n LYS 76 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2pqa n ALA 77 N 0.66 -0.42 -1.98 7.82 0.00 -0.77 -5.03 120.51 120.80 2pqa n ALA 77 Ca 0.15 0.20 -0.21 0.00 0.00 0.00 0.00 53.44 53.58 2pqa n ALA 77 Cb 0.48 -1.88 0.04 0.00 0.00 0.00 0.00 19.45 18.09 2pqa n ALA 77 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2pqa s THR 78 N -2.78 2.66 -0.18 0.00 -4.23 -1.26 -4.70 115.64 105.13 2pqa s THR 78 Ca 0.00 -0.69 -0.02 0.00 -1.18 0.00 0.00 61.69 59.80 2pqa s THR 78 Cb 0.00 -2.97 -0.01 0.00 1.34 0.00 0.00 72.50 70.87 2pqa s THR 78 CO 0.00 0.00 -0.10 -0.63 -0.54 0.00 0.00 174.62 173.35 2pqa s ILE 79 N -2.75 3.02 -0.25 2.99 1.01 -0.65 0.84 121.20 125.41 2pqa s ILE 79 Ca 0.58 -0.63 -0.24 0.00 0.00 0.00 0.00 60.65 60.36 2pqa s ILE 79 Cb -0.10 -2.32 -0.01 0.00 0.01 0.00 0.00 42.46 40.04 2pqa s ILE 79 CO 0.38 0.48 0.80 -0.22 0.00 0.00 0.00 174.94 176.38 2pqa s LEU 80 N 1.07 4.08 -0.06 2.97 2.96 -0.19 0.12 118.68 129.62 2pqa s LEU 80 Ca 0.00 0.96 -0.21 0.00 -0.22 0.00 0.00 54.13 54.66 2pqa s LEU 80 Cb -0.15 -3.14 -0.04 0.00 0.50 0.00 0.00 46.19 43.36 2pqa s LEU 80 CO -0.02 -0.51 0.60 0.00 -1.32 0.00 0.00 176.35 175.10 2pqa n THR 82 N 3.41 0.00 -3.48 0.00 -2.24 0.14 -4.64 114.28 107.47 2pqa n THR 82 Ca -0.05 -0.21 -0.13 0.00 -2.27 0.00 0.00 64.05 61.39 2pqa n THR 82 Cb 0.51 0.45 -0.04 0.00 -2.10 0.00 0.00 70.33 69.16 2pqa n THR 82 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2pqa s SER 83 N -2.72 -0.53 0.02 3.42 1.04 -1.02 -5.03 113.70 108.87 2pqa s SER 83 Ca -0.02 0.25 -0.15 0.00 0.48 0.00 0.00 55.95 56.51 2pqa s SER 83 Cb 0.05 0.51 0.02 0.00 0.10 0.00 0.00 66.02 66.71 2pqa s SER 83 CO 0.34 -0.73 0.33 -0.72 0.98 0.00 0.00 173.24 173.44 2pqa s TYR 84 N -2.59 -0.16 -0.06 5.02 -0.85 -1.26 0.44 117.35 117.88 2pqa s TYR 84 Ca -0.02 0.14 0.04 0.00 -0.52 0.00 0.00 57.07 56.71 2pqa s TYR 84 Cb -0.01 0.12 -0.00 0.00 0.38 0.00 0.00 41.96 42.45 2pqa s TYR 84 CO -0.04 -0.47 -0.18 0.08 -1.52 0.00 0.00 175.55 173.42 2pqa s VAL 85 N -2.06 1.53 -0.34 -3.49 1.01 0.22 -4.95 120.40 112.33 2pqa s VAL 85 Ca -0.08 -0.75 -0.24 0.00 0.00 0.00 0.00 61.98 60.90 2pqa s VAL 85 Cb -0.02 -1.33 0.01 0.00 0.00 0.00 0.00 36.38 35.03 2pqa s VAL 85 CO -0.00 0.44 0.83 -1.58 0.00 0.00 0.00 175.10 174.79 2pqa s GLN 86 N 0.18 3.88 0.09 2.72 0.74 -1.26 0.80 119.66 126.81 2pqa s GLN 86 Ca -0.08 0.53 -0.31 0.00 0.05 0.00 0.00 55.36 55.55 2pqa s GLN 86 Cb -0.14 -3.77 -0.08 0.00 1.10 0.00 0.00 33.01 30.13 2pqa s GLN 86 CO 0.04 -0.80 1.42 -0.06 -0.55 0.00 0.00 175.29 175.33 2pqa s PHE 87 N 3.15 3.11 0.07 1.67 0.40 -0.31 -4.99 117.98 121.08 2pqa s PHE 87 Ca 0.34 0.87 -0.30 0.00 -0.60 0.00 0.00 56.93 57.24 2pqa s PHE 87 Cb -0.13 -3.71 -0.06 0.00 0.51 0.00 0.00 43.02 39.63 2pqa s PHE 87 CO 0.15 -2.54 1.17 0.15 0.70 0.00 0.00 175.22 174.86 2pqa s LYS 88 N 1.46 4.46 0.00 0.44 1.02 -1.26 -4.64 119.74 121.20 2pqa s LYS 88 Ca 0.65 1.74 0.00 0.00 0.02 0.00 0.00 55.97 58.38 2pqa s LYS 88 Cb -0.36 -3.35 0.00 0.00 -0.52 0.00 0.00 37.83 33.60 2pqa s LYS 88 CO 0.30 -0.21 0.72 0.39 -0.92 0.00 0.00 175.35 175.63 2pqa n GLU 89 N 3.79 1.23 0.24 1.68 1.02 -1.26 -4.79 120.64 122.55 2pqa n GLU 89 Ca 0.08 -0.98 0.16 0.00 -0.02 0.00 0.00 57.16 56.40 2pqa n GLU 89 Cb 0.47 -0.91 0.84 0.00 -0.02 0.00 0.00 31.44 31.82 2pqa n GLU 89 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 2pqa h ASP 90 N 0.00 0.00 0.00 1.62 3.04 -2.02 -3.18 116.42 115.88 2pqa h ASP 90 Ca 0.00 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.79 2pqa h ASP 90 Cb 0.40 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.69 2pqa h ASP 90 CO 0.00 0.00 0.00 -0.24 -2.04 0.00 0.00 179.24 176.96 2pqa n SER 91 N -3.88 0.00 -0.04 4.15 2.88 -1.26 -4.98 113.62 110.48 2pqa n SER 91 Ca -0.00 0.28 -0.03 0.00 -1.33 0.00 0.00 58.87 57.79 2pqa n SER 91 Cb 0.23 -0.08 -0.01 0.00 -0.75 0.00 0.00 64.21 63.60 2pqa n SER 91 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 2pqa n HIS 92 N -0.74 0.61 -2.48 0.66 8.25 -1.20 -5.10 115.22 115.21 2pqa n HIS 92 Ca 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 57.72 57.72 2pqa n HIS 92 Cb 0.00 -0.59 0.00 0.00 1.12 0.00 0.00 29.99 30.52 2pqa n HIS 92 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 2pqa n PRO 93 N -3.76 3.32 -2.60 -0.41 -0.04 -1.26 -5.14 135.00 125.11 2pqa n PRO 93 Ca -0.04 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 62.99 2pqa n PRO 93 Cb 0.17 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.60 2pqa n PRO 93 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 2pqa s PHE 94 N 1.50 3.54 -0.97 0.54 5.36 -1.26 -4.98 117.98 121.72 2pqa s PHE 94 Ca 0.00 1.53 -0.14 0.00 -0.96 0.00 0.00 56.93 57.36 2pqa s PHE 94 Cb 0.00 -3.24 0.20 0.00 -0.34 0.00 0.00 43.02 39.64 2pqa s PHE 94 CO 0.00 -0.52 1.02 0.34 -1.46 0.00 0.00 175.22 174.60 2pqa s ASP 95 N 1.07 6.89 0.43 6.13 -1.08 -1.26 -4.87 116.67 123.98 2pqa s ASP 95 Ca 0.54 -2.77 0.17 0.00 -0.52 0.00 0.00 52.55 49.97 2pqa s ASP 95 Cb -0.24 -2.28 0.97 0.00 -1.46 0.00 0.00 42.92 39.91 2pqa s ASP 95 CO 0.27 -0.66 1.93 0.25 0.52 0.00 0.00 175.17 177.48 2pqa h LEU 96 N 8.46 0.00 -0.76 -1.34 5.85 -1.97 -1.29 115.31 124.26 2pqa h LEU 96 Ca 0.16 0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.83 2pqa h LEU 96 Cb 0.98 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.98 2pqa h LEU 96 CO 0.96 0.25 0.25 1.23 -0.34 0.00 0.00 178.44 180.79 2pqa h GLY 97 N 0.93 1.26 1.26 3.75 0.00 -1.90 -1.31 103.07 107.07 2pqa h GLY 97 Ca -0.00 -0.74 -0.21 0.00 0.00 0.00 0.00 47.33 46.38 2pqa h GLY 97 CO 0.03 0.69 -0.74 -2.00 0.00 0.00 0.00 176.54 174.53 2pqa h LEU 98 N 1.13 0.86 -0.37 3.11 5.85 -1.65 -2.68 115.31 121.56 2pqa h LEU 98 Ca 0.25 -0.55 0.07 0.00 0.84 0.00 0.00 57.88 58.49 2pqa h LEU 98 Cb 0.30 -0.25 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 2pqa h LEU 98 CO -0.01 1.33 -0.05 0.22 -0.34 0.00 0.00 178.44 179.60 2pqa h TYR 99 N 0.51 -0.11 -0.81 1.25 3.20 -1.20 -1.11 116.97 118.70 2pqa h TYR 99 Ca -0.04 0.03 0.11 0.00 3.14 0.00 0.00 58.73 61.97 2pqa h TYR 99 Cb 1.35 0.11 -0.08 0.00 1.54 0.00 0.00 36.73 39.65 2pqa h TYR 99 CO 0.08 -0.12 0.44 -0.97 -1.64 0.00 0.00 178.16 175.95 2pqa h ASN 100 N 0.05 0.59 -0.61 -2.11 -1.24 -1.22 -0.47 115.58 110.56 2pqa h ASN 100 Ca 0.18 0.06 0.04 0.00 0.71 0.00 0.00 56.30 57.29 2pqa h ASN 100 Cb 0.27 -0.04 -0.04 0.00 0.73 0.00 0.00 38.32 39.23 2pqa h ASN 100 CO -0.34 0.31 0.36 -0.33 -1.29 0.00 0.00 177.43 176.14 2pqa h GLU 101 N 0.70 0.68 -0.73 6.67 4.39 -0.90 -2.30 114.58 123.09 2pqa h GLU 101 Ca 0.41 -0.04 0.02 0.00 0.34 0.00 0.00 59.36 60.08 2pqa h GLU 101 Cb 0.46 -0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 28.91 2pqa h GLU 101 CO -0.29 0.45 0.48 0.00 -1.16 0.00 0.00 179.01 178.49 2pqa h ALA 102 N 1.29 0.94 -0.67 3.43 0.00 0.03 -1.98 119.26 122.28 2pqa h ALA 102 Ca 0.26 -0.04 0.12 0.00 0.00 0.00 0.00 54.91 55.25 2pqa h ALA 102 Cb 0.07 -0.28 -0.09 0.00 0.00 0.00 0.00 17.79 17.50 2pqa h ALA 102 CO -0.13 0.31 0.23 0.28 0.00 0.00 0.00 179.25 179.94 2pqa h VAL 103 N 0.96 0.67 -0.27 0.00 2.07 -0.94 0.98 116.25 119.72 2pqa h VAL 103 Ca 0.28 -0.13 -0.02 0.00 0.82 0.00 0.00 66.70 67.65 2pqa h VAL 103 Cb -0.07 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 29.95 2pqa h VAL 103 CO -0.08 0.07 0.11 0.11 0.02 0.00 0.00 177.57 177.80 2pqa h LYS 104 N 0.38 0.41 -0.18 1.57 1.57 -0.83 -2.62 116.57 116.87 2pqa h LYS 104 Ca 0.36 -0.08 -0.12 0.00 -1.87 0.00 0.00 60.65 58.95 2pqa h LYS 104 Cb 0.52 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 2pqa h LYS 104 CO -0.38 0.44 -0.39 -0.84 -0.57 0.00 0.00 179.45 177.70 2pqa h ILE 105 N 0.29 1.30 -0.73 1.86 3.07 -1.01 -0.76 117.51 121.52 2pqa h ILE 105 Ca 0.09 -1.52 0.16 0.00 1.55 0.00 0.00 64.86 65.14 2pqa h ILE 105 Cb 0.19 1.60 -0.12 0.00 -0.27 0.00 0.00 36.82 38.22 2pqa h ILE 105 CO -0.01 0.47 0.10 0.40 -1.05 0.00 0.00 178.15 178.06 2pqa h ILE 106 N 0.33 0.44 0.00 0.16 2.04 -0.65 0.14 117.51 119.97 2pqa h ILE 106 Ca 0.03 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.83 2pqa h ILE 106 Cb 0.84 0.24 0.00 0.00 -0.74 0.00 0.00 36.82 37.16 2pqa h ILE 106 CO 0.07 0.03 -0.51 0.45 0.00 0.00 0.00 178.15 178.19 2pqa h HIS 107 N 0.19 0.00 0.00 1.37 3.86 -1.04 -3.18 115.15 116.35 2pqa h HIS 107 Ca 0.41 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.48 2pqa h HIS 107 Cb 0.72 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.17 2pqa h HIS 107 CO -0.33 0.00 -0.96 -0.44 0.86 0.00 0.00 177.93 177.06 2pqa h ASP 108 N 0.00 0.00 -1.93 2.45 3.32 -0.56 -3.39 116.42 116.31 2pqa h ASP 108 Ca 0.00 0.00 -0.53 0.00 0.02 0.00 0.00 57.03 56.52 2pqa h ASP 108 Cb 0.76 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 39.90 2pqa h ASP 108 CO 0.00 0.57 -0.88 0.49 -1.72 0.00 0.00 179.24 177.71 2pqa n PHE 109 N -3.08 2.53 0.28 4.55 3.01 0.44 -4.92 117.46 120.28 2pqa n PHE 109 Ca -0.04 -3.66 0.14 0.00 1.01 0.00 0.00 57.45 54.90 2pqa n PHE 109 Cb 0.80 -0.39 0.84 0.00 -0.01 0.00 0.00 39.48 40.72 2pqa n PHE 109 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 2pqa h PRO 110 N 2.92 0.00 0.00 -1.08 0.13 -1.77 0.48 132.00 132.68 2pqa h PRO 110 Ca 0.13 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.23 2pqa h PRO 110 Cb 0.78 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.91 2pqa h PRO 110 CO 0.70 0.05 -0.12 -0.56 -0.23 0.00 0.00 178.00 177.84 2pqa h GLN 111 N 0.00 0.00 -0.36 0.86 -0.00 -1.91 -2.06 115.11 111.64 2pqa h GLN 111 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 2pqa h GLN 111 Cb 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.62 2pqa h GLN 111 CO 0.01 0.12 0.00 1.19 -0.00 0.00 0.00 178.83 180.15 2pqa n PHE 112 N -3.71 0.47 -2.91 0.06 0.99 0.14 -4.64 117.46 107.86 2pqa n PHE 112 Ca -0.02 -0.27 -0.12 0.00 -0.00 0.00 0.00 57.45 57.03 2pqa n PHE 112 Cb 0.23 -0.00 0.00 0.00 -1.00 0.00 0.00 39.48 38.71 2pqa n PHE 112 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 176.76 177.74 2pqa n TYR 113 N 1.28 -2.59 -2.52 1.38 9.36 -0.80 -5.12 117.16 118.15 2pqa n TYR 113 Ca 0.17 -2.20 -0.35 0.00 3.32 0.00 0.00 57.90 58.84 2pqa n TYR 113 Cb 0.55 1.02 -0.03 0.00 -0.63 0.00 0.00 39.34 40.25 2pqa n TYR 113 CO 0.00 0.00 0.00 -2.14 0.22 0.00 0.00 176.86 174.94 2pqa s PRO 114 N 0.27 3.83 -0.47 2.98 0.02 -1.08 -4.71 135.00 135.85 2pqa s PRO 114 Ca 0.32 1.42 -0.22 0.00 0.02 0.00 0.00 61.00 62.54 2pqa s PRO 114 Cb 0.15 -2.18 0.03 0.00 0.02 0.00 0.00 34.50 32.53 2pqa s PRO 114 CO -0.17 -0.41 0.75 -1.17 -0.33 0.00 0.00 177.00 175.67 2pqa s LEU 115 N -3.34 4.39 0.11 -5.54 2.96 -1.26 -4.95 118.68 111.04 2pqa s LEU 115 Ca 0.66 -0.31 0.00 0.00 -0.22 0.00 0.00 54.13 54.26 2pqa s LEU 115 Cb -0.18 -2.81 0.00 0.00 0.50 0.00 0.00 46.19 43.69 2pqa s LEU 115 CO 0.22 -0.93 0.00 0.61 -1.32 0.00 0.00 176.35 174.94 2pqa n GLY 116 N 5.04 -1.49 0.42 7.98 0.00 -1.26 -5.04 105.19 110.85 2pqa n GLY 116 Ca 0.00 -1.41 0.14 0.00 0.00 0.00 0.00 46.02 44.75 2pqa n GLY 116 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83