#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qty s VAL 14 N 0.00 0.04 -0.14 6.31 1.01 -1.26 -5.13 120.40 121.22 1qty s VAL 14 Ca 0.00 -0.29 -0.29 0.00 0.00 0.00 0.00 61.98 61.39 1qty s VAL 14 Cb 0.00 -0.82 -0.01 0.00 0.00 0.00 0.00 36.38 35.55 1qty s VAL 14 CO 0.00 -0.16 1.17 -0.69 0.00 0.00 0.00 175.10 175.42 1qty s VAL 15 N -1.52 4.42 0.34 2.92 1.01 -1.26 -4.98 120.40 121.33 1qty s VAL 15 Ca -0.11 1.72 -0.29 0.00 0.00 0.00 0.00 61.98 63.30 1qty s VAL 15 Cb -0.02 -4.11 -0.11 0.00 0.00 0.00 0.00 36.38 32.13 1qty s VAL 15 CO 0.05 -0.09 1.55 0.29 0.00 0.00 0.00 175.10 176.90 1qty n LYS 16 N 5.96 2.71 -0.32 2.72 5.02 -1.26 -4.73 118.16 128.26 1qty n LYS 16 Ca 0.12 0.96 0.01 0.00 -2.02 0.00 0.00 58.31 57.38 1qty n LYS 16 Cb 0.46 -2.72 0.08 0.00 -0.02 0.00 0.00 35.03 32.83 1qty n LYS 16 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 1qty h PHE 17 N 3.87 -0.74 -0.44 2.13 3.57 -1.98 0.58 116.94 123.94 1qty h PHE 17 Ca -0.49 0.09 0.08 0.00 3.53 0.00 0.00 57.97 61.18 1qty h PHE 17 Cb 1.23 0.46 -0.07 0.00 2.79 0.00 0.00 35.95 40.36 1qty h PHE 17 CO 0.56 -0.39 0.01 0.52 -2.23 0.00 0.00 178.31 176.77 1qty h MET 18 N -0.03 0.12 0.86 1.11 2.86 -1.99 0.60 114.93 118.46 1qty h MET 18 Ca 0.37 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 57.96 1qty h MET 18 Cb 0.62 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.26 1qty h MET 18 CO -0.90 0.08 -0.46 -0.44 1.06 0.00 0.00 176.91 176.25 1qty h ASP 19 N 0.12 -1.11 -0.97 1.22 3.32 -1.34 0.13 116.42 117.80 1qty h ASP 19 Ca 0.22 0.05 0.28 0.00 0.02 0.00 0.00 57.03 57.59 1qty h ASP 19 Cb 0.31 0.30 -0.14 0.00 0.22 0.00 0.00 39.33 40.03 1qty h ASP 19 CO -0.36 -0.74 0.49 0.58 -1.72 0.00 0.00 179.24 177.49 1qty h VAL 20 N -1.21 0.38 0.06 -1.35 2.07 -0.59 -0.50 116.25 115.10 1qty h VAL 20 Ca -0.12 -0.13 -0.00 0.00 0.82 0.00 0.00 66.70 67.27 1qty h VAL 20 Cb 0.95 -0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.69 1qty h VAL 20 CO 0.17 0.07 -0.03 0.22 0.02 0.00 0.00 177.57 178.01 1qty h TYR 21 N 0.37 -0.08 -0.31 1.57 5.03 0.11 -2.23 116.97 121.44 1qty h TYR 21 Ca 0.66 -0.00 -0.06 0.00 2.58 0.00 0.00 58.73 61.91 1qty h TYR 21 Cb 1.40 0.03 -0.02 0.00 1.55 0.00 0.00 36.73 39.68 1qty h TYR 21 CO -0.07 0.42 -0.06 1.96 -1.32 0.00 0.00 178.16 179.09 1qty h GLN 22 N -0.62 0.49 -0.01 1.82 4.20 -0.24 -1.06 115.11 119.68 1qty h GLN 22 Ca -0.01 -0.12 -0.16 0.00 0.06 0.00 0.00 58.65 58.42 1qty h GLN 22 Cb 0.53 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 28.23 1qty h GLN 22 CO 0.01 0.57 -0.74 0.00 -0.67 0.00 0.00 178.83 178.00 1qty h ARG 23 N 0.47 0.11 0.00 1.46 3.08 -1.18 -3.29 114.38 115.02 1qty h ARG 23 Ca 0.09 -0.10 -0.21 0.00 0.07 0.00 0.00 59.98 59.83 1qty h ARG 23 Cb 0.40 0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.44 1qty h ARG 23 CO 0.02 0.80 -1.35 0.66 -1.07 0.00 0.00 179.97 179.03 1qty h SER 24 N 0.07 0.00 -2.24 7.04 4.64 -1.17 -3.48 113.55 118.41 1qty h SER 24 Ca -0.02 0.00 -0.61 0.00 -0.47 0.00 0.00 61.79 60.70 1qty h SER 24 Cb 1.31 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.47 1qty h SER 24 CO 0.11 0.79 0.65 0.00 -0.87 0.00 0.00 176.83 177.51 1qty n TYR 25 N -3.06 2.03 -0.74 4.77 9.36 -0.42 -1.49 117.16 127.61 1qty n TYR 25 Ca -0.09 0.41 -0.29 0.00 3.32 0.00 0.00 57.90 61.25 1qty n TYR 25 Cb 0.92 -2.46 -0.04 0.00 -0.63 0.00 0.00 39.34 37.13 1qty n TYR 25 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1qty s HIS 27 N 0.96 -0.10 -0.38 0.00 -3.43 0.09 -4.85 115.29 107.58 1qty s HIS 27 Ca 0.45 -0.14 -0.29 0.00 -0.80 0.00 0.00 55.06 54.28 1qty s HIS 27 Cb -0.63 0.61 0.02 0.00 -1.43 0.00 0.00 32.58 31.14 1qty s HIS 27 CO 0.33 -0.63 1.18 -1.25 -2.00 0.00 0.00 174.74 172.37 1qty s PRO 28 N -2.98 3.87 0.06 -0.38 0.05 -1.26 -1.24 135.00 133.12 1qty s PRO 28 Ca 0.13 0.94 0.09 0.00 0.05 0.00 0.00 61.00 62.20 1qty s PRO 28 Cb 0.01 -3.86 -0.03 0.00 0.05 0.00 0.00 34.50 30.67 1qty s PRO 28 CO 0.00 -1.18 -0.24 -1.50 0.05 0.00 0.00 177.00 174.13 1qty s ILE 29 N 4.27 1.95 0.06 0.56 2.07 0.98 -4.82 121.20 126.26 1qty s ILE 29 Ca 0.50 -1.39 -0.30 0.00 -1.41 0.00 0.00 60.65 58.06 1qty s ILE 29 Cb -0.12 -1.69 -0.09 0.00 0.13 0.00 0.00 42.46 40.69 1qty s ILE 29 CO 0.24 0.23 1.89 -0.70 -1.91 0.00 0.00 174.94 174.69 1qty s GLU 30 N -1.39 4.15 0.02 3.50 2.12 -1.26 -1.51 118.70 124.33 1qty s GLU 30 Ca 0.10 2.57 0.08 0.00 0.36 0.00 0.00 54.97 58.08 1qty s GLU 30 Cb -0.10 -3.94 -0.02 0.00 0.26 0.00 0.00 34.13 30.33 1qty s GLU 30 CO 0.03 -0.90 -0.24 0.99 -0.54 0.00 0.00 175.26 174.59 1qty s THR 31 N 3.79 1.93 -0.54 -1.70 2.01 0.11 -4.93 115.64 116.31 1qty s THR 31 Ca 0.84 -1.21 -0.16 0.00 0.31 0.00 0.00 61.69 61.48 1qty s THR 31 Cb -0.43 -1.64 0.13 0.00 0.01 0.00 0.00 72.50 70.57 1qty s THR 31 CO 0.39 0.39 0.49 -0.76 -0.69 0.00 0.00 174.62 174.44 1qty s LEU 32 N -0.98 6.17 -0.04 4.42 1.43 -1.26 -0.33 118.68 128.09 1qty s LEU 32 Ca 0.10 -1.79 -0.13 0.00 -1.03 0.00 0.00 54.13 51.27 1qty s LEU 32 Cb -0.09 -2.20 -0.05 0.00 0.03 0.00 0.00 46.19 43.87 1qty s LEU 32 CO 0.01 -0.85 0.35 -0.69 0.23 0.00 0.00 176.35 175.40 1qty s VAL 33 N 1.59 5.14 -0.16 -1.59 1.01 0.17 -4.81 120.40 121.76 1qty s VAL 33 Ca 0.03 0.70 -0.29 0.00 0.00 0.00 0.00 61.98 62.42 1qty s VAL 33 Cb -0.30 -3.65 -0.01 0.00 0.00 0.00 0.00 36.38 32.42 1qty s VAL 33 CO 0.03 0.56 1.24 -0.62 0.00 0.00 0.00 175.10 176.31 1qty s ASP 34 N -0.89 6.97 0.50 3.32 3.68 -1.26 0.12 116.67 129.11 1qty s ASP 34 Ca 0.22 1.68 0.27 0.00 2.13 0.00 0.00 52.55 56.85 1qty s ASP 34 Cb -0.15 -2.54 1.35 0.00 -1.45 0.00 0.00 42.92 40.13 1qty s ASP 34 CO 0.11 -0.73 1.88 0.40 0.13 0.00 0.00 175.17 176.96 1qty h ILE 35 N 5.42 0.60 0.57 4.11 2.04 -1.33 -2.82 117.51 126.11 1qty h ILE 35 Ca -0.27 -0.04 -0.03 0.00 1.00 0.00 0.00 64.86 65.52 1qty h ILE 35 Cb 1.11 0.46 0.01 0.00 -0.74 0.00 0.00 36.82 37.65 1qty h ILE 35 CO 0.96 0.02 -0.28 -0.26 0.00 0.00 0.00 178.15 178.60 1qty h PHE 36 N 0.13 -0.71 -1.17 1.37 0.04 -1.85 -1.46 116.94 113.29 1qty h PHE 36 Ca 0.43 -0.02 0.45 0.00 2.80 0.00 0.00 57.97 61.63 1qty h PHE 36 Cb 1.50 0.24 -0.16 0.00 2.20 0.00 0.00 35.95 39.72 1qty h PHE 36 CO -0.00 -0.44 0.69 0.00 -0.60 0.00 0.00 178.31 177.96 1qty n GLN 37 N -4.48 -0.05 -0.05 1.51 10.64 -1.07 0.77 117.38 124.66 1qty n GLN 37 Ca -0.10 1.33 -0.16 0.00 -1.83 0.00 0.00 57.00 56.24 1qty n GLN 37 Cb 0.30 -2.48 -0.05 0.00 -0.86 0.00 0.00 30.24 27.15 1qty n GLN 37 CO 0.00 0.00 0.00 0.93 -1.83 0.00 0.00 177.06 176.16 1qty h GLU 38 N 0.00 0.82 -2.19 2.61 4.39 -1.48 -3.34 114.58 115.38 1qty h GLU 38 Ca 0.86 -0.60 -0.58 0.00 0.34 0.00 0.00 59.36 59.38 1qty h GLU 38 Cb 2.51 0.10 -0.42 0.00 -0.10 0.00 0.00 28.75 30.84 1qty h GLU 38 CO -0.64 1.22 -0.71 0.66 -1.16 0.00 0.00 179.01 178.38 1qty n TYR 39 N -3.97 3.15 0.49 4.33 4.02 0.23 -4.93 117.16 120.50 1qty n TYR 39 Ca -0.06 -4.02 0.00 0.00 -0.01 0.00 0.00 57.90 53.81 1qty n TYR 39 Cb 0.69 -0.50 0.00 0.00 -0.02 0.00 0.00 39.34 39.51 1qty n TYR 39 CO 0.00 0.00 0.00 -0.35 -1.01 0.00 0.00 176.86 175.50 1qty n PRO 40 N 0.46 0.49 -0.09 -0.72 -0.04 0.55 -2.81 135.00 132.84 1qty n PRO 40 Ca 0.29 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.62 1qty n PRO 40 Cb 0.43 -1.25 -0.08 0.00 -0.04 0.00 0.00 33.50 32.56 1qty n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1qty n ASP 41 N 0.38 2.51 -3.49 3.54 9.92 -1.26 -4.67 116.55 123.48 1qty n ASP 41 Ca 0.00 -0.07 -0.40 0.00 -0.53 0.00 0.00 54.79 53.78 1qty n ASP 41 Cb 0.15 -0.30 -0.02 0.00 -0.64 0.00 0.00 41.12 40.31 1qty n ASP 41 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 1qty n GLU 42 N -3.09 3.61 -0.08 -1.24 1.02 -1.13 -4.55 120.64 115.19 1qty n GLU 42 Ca -0.32 -2.60 0.09 0.00 -0.02 0.00 0.00 57.16 54.31 1qty n GLU 42 Cb 0.84 -2.91 0.35 0.00 -0.02 0.00 0.00 31.44 29.69 1qty n GLU 42 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1qty n ILE 43 N 3.68 0.20 1.18 -3.67 2.08 -1.26 -3.06 119.36 118.52 1qty n ILE 43 Ca 0.66 -0.28 0.12 0.00 0.56 0.00 0.00 62.75 63.81 1qty n ILE 43 Cb 0.28 0.20 0.25 0.00 -0.75 0.00 0.00 39.64 39.63 1qty n ILE 43 CO 0.00 0.00 0.00 -1.84 0.56 0.00 0.00 176.55 175.27 1qty n GLU 44 N 0.10 1.11 -4.28 0.38 0.00 -1.26 -4.91 120.64 111.78 1qty n GLU 44 Ca 0.14 -0.77 -0.23 0.00 0.00 0.00 0.00 57.16 56.30 1qty n GLU 44 Cb 0.25 -1.48 -0.07 0.00 0.00 0.00 0.00 31.44 30.14 1qty n GLU 44 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.13 177.84 1qty s TYR 45 N -2.42 2.72 -0.12 -1.84 4.12 -1.17 -4.45 117.35 114.19 1qty s TYR 45 Ca 0.24 -0.22 0.01 0.00 0.02 0.00 0.00 57.07 57.12 1qty s TYR 45 Cb 0.19 -1.22 0.02 0.00 -1.52 0.00 0.00 41.96 39.43 1qty s TYR 45 CO 0.51 0.61 -0.13 0.42 0.02 0.00 0.00 175.55 176.98 1qty s ILE 46 N -2.31 1.40 0.29 2.71 1.01 -0.86 -4.93 121.20 118.52 1qty s ILE 46 Ca 0.32 -0.56 0.00 0.00 0.00 0.00 0.00 60.65 60.41 1qty s ILE 46 Cb -0.06 -1.31 -0.04 0.00 0.01 0.00 0.00 42.46 41.06 1qty s ILE 46 CO 0.20 0.43 0.49 -0.36 0.00 0.00 0.00 174.94 175.69 1qty s PHE 47 N 1.25 3.49 -0.19 3.97 0.08 -1.26 0.72 117.98 126.04 1qty s PHE 47 Ca -0.01 0.32 -0.04 0.00 0.12 0.00 0.00 56.93 57.31 1qty s PHE 47 Cb -0.14 -1.86 0.10 0.00 -0.57 0.00 0.00 43.02 40.55 1qty s PHE 47 CO -0.05 0.23 0.31 0.15 -0.10 0.00 0.00 175.22 175.76 1qty s LYS 48 N -3.97 0.24 0.83 0.44 1.02 0.06 -3.44 119.74 114.92 1qty s LYS 48 Ca 0.39 0.60 -0.12 0.00 0.02 0.00 0.00 55.97 56.87 1qty s LYS 48 Cb -0.10 -0.39 0.09 0.00 -0.52 0.00 0.00 37.83 36.91 1qty s LYS 48 CO 0.33 -0.47 1.10 -1.25 -0.92 0.00 0.00 175.35 174.14 1qty s PRO 49 N 2.46 1.83 0.24 -1.68 0.04 -1.26 -1.83 135.00 134.81 1qty s PRO 49 Ca 0.05 0.64 0.25 0.00 0.04 0.00 0.00 61.00 61.99 1qty s PRO 49 Cb -0.14 -1.89 0.86 0.00 0.04 0.00 0.00 34.50 33.38 1qty s PRO 49 CO -0.12 -1.80 1.76 -1.13 0.04 0.00 0.00 177.00 175.75 1qty n SER 50 N -3.55 0.81 -4.20 6.66 3.41 -1.22 -4.82 113.62 110.70 1qty n SER 50 Ca 0.07 0.61 -0.12 0.00 -0.26 0.00 0.00 58.87 59.17 1qty n SER 50 Cb 0.56 -0.82 -0.10 0.00 -0.26 0.00 0.00 64.21 63.60 1qty n SER 50 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1qty s VAL 52 N -3.58 0.66 -0.31 0.00 -7.23 0.32 -4.85 120.40 105.41 1qty s VAL 52 Ca 0.16 -1.94 -0.19 0.00 -1.81 0.00 0.00 61.98 58.20 1qty s VAL 52 Cb 0.05 -1.80 -0.01 0.00 0.56 0.00 0.00 36.38 35.18 1qty s VAL 52 CO -0.01 -0.77 0.56 -2.16 -0.31 0.00 0.00 175.10 172.41 1qty s PRO 53 N -3.86 3.86 0.04 4.82 0.04 -1.26 0.43 135.00 139.07 1qty s PRO 53 Ca 0.15 0.16 0.04 0.00 0.04 0.00 0.00 61.00 61.38 1qty s PRO 53 Cb 0.06 -3.73 -0.02 0.00 0.04 0.00 0.00 34.50 30.84 1qty s PRO 53 CO -0.03 -0.54 -0.11 -0.51 0.04 0.00 0.00 177.00 175.86 1qty s LEU 54 N 2.46 2.20 -0.12 -3.56 1.43 0.55 -4.96 118.68 116.68 1qty s LEU 54 Ca 0.22 -0.47 -0.28 0.00 -1.03 0.00 0.00 54.13 52.57 1qty s LEU 54 Cb -0.15 -0.42 -0.01 0.00 0.03 0.00 0.00 46.19 45.64 1qty s LEU 54 CO 0.12 -0.05 0.94 -0.04 0.23 0.00 0.00 176.35 177.55 1qty s MET 55 N -1.25 4.39 0.06 1.70 -1.94 -1.26 0.09 119.30 121.09 1qty s MET 55 Ca -0.02 1.27 0.00 0.00 -1.71 0.00 0.00 55.69 55.22 1qty s MET 55 Cb -0.08 -3.54 -0.04 0.00 2.01 0.00 0.00 34.83 33.18 1qty s MET 55 CO 0.01 -0.29 -0.04 1.03 -0.01 0.00 0.00 175.02 175.71 1qty s ARG 56 N 1.97 0.62 0.29 2.03 1.81 -0.57 -1.37 118.95 123.73 1qty s ARG 56 Ca 0.45 -1.12 -0.29 0.00 -1.72 0.00 0.00 55.73 53.05 1qty s ARG 56 Cb -0.18 0.04 -0.10 0.00 -0.45 0.00 0.00 34.95 34.26 1qty s ARG 56 CO 0.17 -0.06 1.29 0.00 -0.68 0.00 0.00 175.30 176.02 1qty s GLY 58 N -0.32 -0.26 0.00 0.00 0.00 -0.37 -4.84 107.32 101.53 1qty s GLY 58 Ca 0.51 0.04 0.00 0.00 0.00 0.00 0.00 44.72 45.26 1qty s GLY 58 CO 0.48 0.01 0.00 0.61 0.00 0.00 0.00 173.10 174.20 1qty n GLY 59 N -0.43 0.93 3.84 0.20 0.00 -1.26 -0.73 105.19 107.73 1qty n GLY 59 Ca -0.08 -2.21 -0.21 0.00 0.00 0.00 0.00 46.02 43.52 1qty n GLY 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qty n ASN 62 N -1.53 -5.14 -3.31 0.00 3.02 -1.26 -4.95 115.26 102.09 1qty n ASN 62 Ca 0.01 0.36 -0.07 0.00 -0.03 0.00 0.00 54.58 54.84 1qty n ASN 62 Cb 0.24 -4.20 -0.06 0.00 -0.61 0.00 0.00 39.78 35.14 1qty n ASN 62 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1qty s ASP 63 N -2.71 0.07 0.55 6.41 -1.08 -1.26 -5.04 116.67 113.61 1qty s ASP 63 Ca 0.00 0.13 0.09 0.00 -0.52 0.00 0.00 52.55 52.25 1qty s ASP 63 Cb 0.00 1.25 0.50 0.00 -1.46 0.00 0.00 42.92 43.21 1qty s ASP 63 CO 0.00 -0.31 1.22 -0.33 0.52 0.00 0.00 175.17 176.27 1qty h GLU 64 N 8.15 0.00 0.00 4.34 4.39 -2.02 0.54 114.58 129.98 1qty h GLU 64 Ca -0.16 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.54 1qty h GLU 64 Cb 1.15 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.80 1qty h GLU 64 CO 0.27 0.00 -0.28 0.78 -1.16 0.00 0.00 179.01 178.62 1qty h GLY 65 N 0.00 0.00 -3.83 -3.84 0.00 -1.96 -3.47 103.07 89.97 1qty h GLY 65 Ca 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 46.75 1qty h GLY 65 CO 0.00 0.00 -0.58 1.08 0.00 0.00 0.00 176.54 177.04 1qty s LEU 66 N -5.89 3.74 -0.00 3.11 1.43 0.19 -1.11 118.68 120.15 1qty s LEU 66 Ca 0.05 -0.15 0.01 0.00 -1.03 0.00 0.00 54.13 53.01 1qty s LEU 66 Cb 0.07 -2.36 -0.00 0.00 0.03 0.00 0.00 46.19 43.92 1qty s LEU 66 CO 0.70 0.08 -0.02 -1.83 0.23 0.00 0.00 176.35 175.51 1qty s GLU 67 N -3.02 0.19 -0.46 1.70 -1.05 0.39 -4.78 118.70 111.67 1qty s GLU 67 Ca 0.30 -0.08 -0.29 0.00 -0.15 0.00 0.00 54.97 54.75 1qty s GLU 67 Cb -0.10 -0.19 0.03 0.00 -0.44 0.00 0.00 34.13 33.43 1qty s GLU 67 CO 0.23 0.05 1.15 0.00 0.95 0.00 0.00 175.26 177.63 1qty s VAL 69 N 4.46 1.32 0.21 0.00 -7.23 0.13 -4.79 120.40 114.49 1qty s VAL 69 Ca 0.49 -2.09 -0.30 0.00 -1.81 0.00 0.00 61.98 58.27 1qty s VAL 69 Cb -0.08 -2.17 -0.08 0.00 0.56 0.00 0.00 36.38 34.61 1qty s VAL 69 CO 0.31 -0.49 1.15 -2.16 -0.31 0.00 0.00 175.10 173.60 1qty s PRO 70 N -3.76 4.55 0.00 4.82 0.04 -1.26 -0.10 135.00 139.28 1qty s PRO 70 Ca 0.24 1.83 0.06 0.00 0.04 0.00 0.00 61.00 63.17 1qty s PRO 70 Cb 0.03 -3.23 0.01 0.00 0.04 0.00 0.00 34.50 31.35 1qty s PRO 70 CO 0.07 0.02 0.52 0.25 0.04 0.00 0.00 177.00 177.89 1qty n THR 71 N 2.12 0.00 -3.66 1.26 -2.24 0.14 -4.90 114.28 107.00 1qty n THR 71 Ca 0.03 -0.45 -0.09 0.00 -2.27 0.00 0.00 64.05 61.26 1qty n THR 71 Cb 0.45 1.08 -0.08 0.00 -2.10 0.00 0.00 70.33 69.68 1qty n THR 71 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 1qty s GLU 72 N -0.87 0.62 0.27 -0.78 2.12 -1.18 -4.92 118.70 113.97 1qty s GLU 72 Ca 0.05 1.07 0.02 0.00 0.36 0.00 0.00 54.97 56.47 1qty s GLU 72 Cb 0.05 0.11 -0.01 0.00 0.26 0.00 0.00 34.13 34.54 1qty s GLU 72 CO 0.13 -0.15 0.07 0.39 -0.54 0.00 0.00 175.26 175.16 1qty n GLU 73 N 4.16 0.83 0.00 4.30 1.02 -1.26 -0.25 120.64 129.44 1qty n GLU 73 Ca -0.20 -2.22 0.00 0.00 -0.02 0.00 0.00 57.16 54.72 1qty n GLU 73 Cb 0.58 1.06 0.00 0.00 -0.02 0.00 0.00 31.44 33.06 1qty n GLU 73 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 1qty n SER 74 N -1.60 0.00 -4.67 1.62 3.41 -0.73 -4.76 113.62 106.90 1qty n SER 74 Ca -0.06 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.31 1qty n SER 74 Cb 0.39 0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 64.27 1qty n SER 74 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1qty s ASN 75 N 0.00 4.73 -0.02 4.04 0.01 -1.26 0.20 114.94 122.64 1qty s ASN 75 Ca 0.00 -0.52 0.01 0.00 -0.71 0.00 0.00 52.86 51.64 1qty s ASN 75 Cb 0.00 -0.97 0.02 0.00 0.41 0.00 0.00 41.25 40.71 1qty s ASN 75 CO 0.00 0.02 -0.01 -0.51 -1.51 0.00 0.00 177.10 175.10 1qty s ILE 76 N -2.10 0.17 -0.18 0.60 2.07 0.23 -4.89 121.20 117.09 1qty s ILE 76 Ca 0.30 0.04 -0.07 0.00 -1.41 0.00 0.00 60.65 59.51 1qty s ILE 76 Cb -0.08 -0.23 -0.04 0.00 0.13 0.00 0.00 42.46 42.25 1qty s ILE 76 CO 0.20 0.11 0.05 -0.89 -1.91 0.00 0.00 174.94 172.51 1qty s THR 77 N 0.70 4.72 0.07 4.00 2.01 -1.25 0.19 115.64 126.08 1qty s THR 77 Ca -0.07 -0.06 0.08 0.00 0.31 0.00 0.00 61.69 61.95 1qty s THR 77 Cb -0.10 -3.12 -0.03 0.00 0.01 0.00 0.00 72.50 69.26 1qty s THR 77 CO -0.01 0.47 -0.20 -0.04 -0.69 0.00 0.00 174.62 174.14 1qty s MET 78 N 0.33 1.21 -0.54 4.92 1.00 0.39 -4.89 119.30 121.72 1qty s MET 78 Ca 0.03 -1.05 -0.28 0.00 0.00 0.00 0.00 55.69 54.39 1qty s MET 78 Cb -0.12 -1.40 0.03 0.00 0.00 0.00 0.00 34.83 33.33 1qty s MET 78 CO 0.00 0.34 1.21 -0.65 0.00 0.00 0.00 175.02 175.92 1qty s GLN 79 N -1.57 3.56 -0.01 2.03 -0.21 -1.26 -0.26 119.66 121.95 1qty s GLN 79 Ca 0.06 0.40 0.05 0.00 0.02 0.00 0.00 55.36 55.89 1qty s GLN 79 Cb -0.09 -3.99 -0.03 0.00 1.00 0.00 0.00 33.01 29.89 1qty s GLN 79 CO 0.03 -1.61 -0.14 0.42 -2.12 0.00 0.00 175.29 171.86 1qty s ILE 80 N 4.95 3.06 -0.18 1.08 -1.09 0.69 -4.91 121.20 124.80 1qty s ILE 80 Ca 0.46 -0.91 -0.11 0.00 -2.23 0.00 0.00 60.65 57.87 1qty s ILE 80 Cb -0.08 -2.26 -0.05 0.00 -1.58 0.00 0.00 42.46 38.50 1qty s ILE 80 CO 0.28 0.46 0.17 -0.32 -1.23 0.00 0.00 174.94 174.30 1qty s MET 81 N -1.12 4.13 -0.10 2.79 -2.45 -0.76 0.18 119.30 121.97 1qty s MET 81 Ca 0.14 -0.14 0.02 0.00 -1.25 0.00 0.00 55.69 54.46 1qty s MET 81 Cb -0.11 -3.40 -0.02 0.00 1.25 0.00 0.00 34.83 32.56 1qty s MET 81 CO 0.04 0.34 -0.16 1.03 1.05 0.00 0.00 175.02 177.32 1qty s ARG 82 N 0.23 3.01 -0.36 4.11 3.00 -0.90 -0.76 118.95 127.27 1qty s ARG 82 Ca 0.11 -0.73 -0.02 0.00 0.00 0.00 0.00 55.73 55.08 1qty s ARG 82 Cb -0.12 -2.48 0.08 0.00 0.00 0.00 0.00 34.95 32.44 1qty s ARG 82 CO -0.00 0.35 0.12 0.42 0.00 0.00 0.00 175.30 176.19 1qty s ILE 83 N -0.02 3.18 -0.50 1.52 1.01 0.22 -2.96 121.20 123.66 1qty s ILE 83 Ca -0.04 -1.76 -0.24 0.00 0.00 0.00 0.00 60.65 58.60 1qty s ILE 83 Cb -0.14 -3.04 0.03 0.00 0.01 0.00 0.00 42.46 39.32 1qty s ILE 83 CO 0.04 -0.45 0.90 -0.75 0.00 0.00 0.00 174.94 174.69 1qty s LYS 84 N 1.19 3.41 0.23 2.79 2.47 -1.10 -2.02 119.74 126.72 1qty s LYS 84 Ca 0.03 -0.09 -0.15 0.00 -1.56 0.00 0.00 55.97 54.20 1qty s LYS 84 Cb -0.21 -3.99 -0.10 0.00 -1.46 0.00 0.00 37.83 32.07 1qty s LYS 84 CO -0.03 -1.32 0.12 -2.30 0.16 0.00 0.00 175.35 171.99 1qty n PRO 85 N 7.21 0.00 -4.16 4.03 -0.02 -1.26 -1.91 135.00 138.89 1qty n PRO 85 Ca 0.03 0.00 -0.37 0.00 -2.02 0.00 0.00 63.50 61.14 1qty n PRO 85 Cb 0.48 -0.65 -0.04 0.00 -0.02 0.00 0.00 33.50 33.27 1qty n PRO 85 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1qty n HIS 86 N -0.50 -1.24 0.00 6.00 8.25 -1.26 -4.84 115.22 121.63 1qty n HIS 86 Ca 0.08 0.31 0.00 0.00 -0.26 0.00 0.00 57.72 57.86 1qty n HIS 86 Cb 0.24 -2.64 0.00 0.00 1.12 0.00 0.00 29.99 28.71 1qty n HIS 86 CO 0.00 0.00 0.00 0.94 0.64 0.00 0.00 176.34 177.92 1qty n GLN 87 N -4.66 -0.36 -0.42 -0.41 7.27 -0.80 -5.17 117.38 112.83 1qty n GLN 87 Ca -0.21 0.00 -0.16 0.00 0.07 0.00 0.00 57.00 56.70 1qty n GLN 87 Cb 0.60 0.00 0.01 0.00 2.41 0.00 0.00 30.24 33.26 1qty n GLN 87 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1qty n GLY 88 N -0.20 -1.63 2.70 1.69 0.00 -1.26 -4.34 105.19 102.15 1qty n GLY 88 Ca 0.00 -0.20 -0.18 0.00 0.00 0.00 0.00 46.02 45.64 1qty n GLY 88 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1qty s GLN 89 N -0.83 0.69 0.23 1.61 0.00 -1.26 -2.70 119.66 117.39 1qty s GLN 89 Ca 0.16 -1.06 0.09 0.00 -0.00 0.00 0.00 55.36 54.55 1qty s GLN 89 Cb -0.02 -0.81 -0.04 0.00 0.00 0.00 0.00 33.01 32.14 1qty s GLN 89 CO 0.31 -1.23 0.01 -3.38 0.00 0.00 0.00 175.29 171.01 1qty s HIS 90 N 1.21 2.78 -0.41 9.60 -3.43 -1.15 -4.92 115.29 118.96 1qty s HIS 90 Ca 0.19 -0.18 -0.24 0.00 -0.80 0.00 0.00 55.06 54.03 1qty s HIS 90 Cb -0.13 -1.28 0.02 0.00 -1.43 0.00 0.00 32.58 29.76 1qty s HIS 90 CO -0.04 0.57 0.83 0.42 -2.00 0.00 0.00 174.74 174.52 1qty s ILE 91 N -2.09 4.64 0.12 -5.38 -1.09 -1.26 -2.12 121.20 114.02 1qty s ILE 91 Ca 0.30 0.75 0.03 0.00 -2.23 0.00 0.00 60.65 59.50 1qty s ILE 91 Cb -0.08 -4.30 -0.04 0.00 -1.58 0.00 0.00 42.46 36.46 1qty s ILE 91 CO 0.20 -0.61 0.18 -0.83 -1.23 0.00 0.00 174.94 172.64 1qty s GLY 92 N 2.02 1.86 -0.20 6.18 0.00 0.13 -4.92 107.32 112.39 1qty s GLY 92 Ca 0.33 -1.06 -0.17 0.00 0.00 0.00 0.00 44.72 43.82 1qty s GLY 92 CO 0.21 -1.05 0.44 -0.54 0.00 0.00 0.00 173.10 172.15 1qty s GLU 93 N -2.89 4.18 0.07 2.90 2.02 -1.26 -0.22 118.70 123.50 1qty s GLU 93 Ca 0.32 0.27 0.09 0.00 0.02 0.00 0.00 54.97 55.67 1qty s GLU 93 Cb -0.11 -3.54 -0.03 0.00 0.10 0.00 0.00 34.13 30.54 1qty s GLU 93 CO 0.25 -0.07 -0.23 -1.64 0.02 0.00 0.00 175.26 173.59 1qty s MET 94 N 1.40 1.80 -0.09 1.61 -1.94 0.64 -4.92 119.30 117.79 1qty s MET 94 Ca 0.21 -1.13 -0.02 0.00 -1.71 0.00 0.00 55.69 53.03 1qty s MET 94 Cb -0.15 -2.04 -0.03 0.00 2.01 0.00 0.00 34.83 34.61 1qty s MET 94 CO 0.09 0.50 0.01 0.45 -0.01 0.00 0.00 175.02 176.06 1qty s SER 95 N -1.59 5.29 0.09 3.03 0.15 -1.26 0.15 113.70 119.56 1qty s SER 95 Ca 0.14 0.15 0.05 0.00 0.70 0.00 0.00 55.95 56.99 1qty s SER 95 Cb -0.10 -1.53 -0.03 0.00 -1.71 0.00 0.00 66.02 62.65 1qty s SER 95 CO 0.05 0.37 -0.13 -0.36 1.20 0.00 0.00 173.24 174.37 1qty s PHE 96 N -0.81 1.21 -0.03 3.44 0.08 0.50 -4.90 117.98 117.47 1qty s PHE 96 Ca 0.12 -0.54 -0.25 0.00 0.12 0.00 0.00 56.93 56.39 1qty s PHE 96 Cb -0.11 -0.66 -0.04 0.00 -0.57 0.00 0.00 43.02 41.63 1qty s PHE 96 CO 0.02 0.06 0.76 -1.17 -0.10 0.00 0.00 175.22 174.79 1qty s LEU 97 N -2.10 4.36 0.05 -0.37 2.96 -1.26 0.74 118.68 123.05 1qty s LEU 97 Ca 0.02 1.33 0.08 0.00 -0.22 0.00 0.00 54.13 55.34 1qty s LEU 97 Cb -0.07 -3.19 -0.03 0.00 0.50 0.00 0.00 46.19 43.40 1qty s LEU 97 CO 0.02 -0.10 -0.23 -1.10 -1.32 0.00 0.00 176.35 173.62 1qty s GLN 98 N 0.60 1.54 -0.34 1.98 -0.21 0.13 -4.78 119.66 118.58 1qty s GLN 98 Ca 0.40 -1.03 -0.12 0.00 0.02 0.00 0.00 55.36 54.64 1qty s GLN 98 Cb -0.19 -1.69 -0.00 0.00 1.00 0.00 0.00 33.01 32.12 1qty s GLN 98 CO 0.21 0.43 0.21 -1.01 -2.12 0.00 0.00 175.29 173.01 1qty s HIS 99 N -0.82 3.21 -0.11 0.91 3.76 -0.47 -1.77 115.29 120.00 1qty s HIS 99 Ca 0.09 -0.47 0.16 0.00 -0.15 0.00 0.00 55.06 54.69 1qty s HIS 99 Cb -0.09 -2.43 -0.14 0.00 1.11 0.00 0.00 32.58 31.02 1qty s HIS 99 CO 0.02 -0.45 0.81 0.09 -0.85 0.00 0.00 174.74 174.36 1qty n ASN 100 N 5.05 0.88 -3.87 1.40 4.13 0.66 -4.54 115.26 118.97 1qty n ASN 100 Ca -0.13 0.39 -0.16 0.00 1.68 0.00 0.00 54.58 56.36 1qty n ASN 100 Cb 0.49 0.11 -0.15 0.00 -1.54 0.00 0.00 39.78 38.69 1qty n ASN 100 CO 0.00 0.00 0.00 -0.75 0.28 0.00 0.00 177.26 176.79 1qty s LYS 101 N -2.89 0.32 0.30 3.52 2.20 -1.09 -4.89 119.74 117.22 1qty s LYS 101 Ca -0.03 -0.02 0.11 0.00 -0.36 0.00 0.00 55.97 55.67 1qty s LYS 101 Cb 0.09 -0.42 -0.05 0.00 -1.51 0.00 0.00 37.83 35.94 1qty s LYS 101 CO 0.81 -0.05 -0.12 0.00 -0.36 0.00 0.00 175.35 175.63 1qty s GLU 103 N -3.58 0.87 -0.12 0.00 2.12 0.85 -4.79 118.70 114.05 1qty s GLU 103 Ca 0.31 0.65 -0.27 0.00 0.36 0.00 0.00 54.97 56.02 1qty s GLU 103 Cb -0.03 0.42 -0.02 0.00 0.26 0.00 0.00 34.13 34.76 1qty s GLU 103 CO 0.17 -0.18 0.89 0.00 -0.54 0.00 0.00 175.26 175.59 1qty s ARG 105 N 1.79 0.97 0.05 0.00 0.52 -0.08 -4.87 118.95 117.32 1qty s ARG 105 Ca 0.43 -1.44 -0.31 0.00 -0.52 0.00 0.00 55.73 53.89 1qty s ARG 105 Cb -0.18 -0.10 -0.07 0.00 0.52 0.00 0.00 34.95 35.13 1qty s ARG 105 CO 0.17 -0.13 1.41 -2.14 0.02 0.00 0.00 175.30 174.62 1qty s PRO 106 N -3.93 4.29 0.00 3.54 0.02 -1.26 0.15 135.00 137.81 1qty s PRO 106 Ca 0.20 2.02 0.00 0.00 0.02 0.00 0.00 61.00 63.24 1qty s PRO 106 Cb 0.06 -3.46 0.00 0.00 0.02 0.00 0.00 34.50 31.13 1qty s PRO 106 CO 0.00 -0.53 0.37 1.63 -0.33 0.00 0.00 177.00 178.15