#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1q81 s ILE 2 N 0.00 3.06 0.12 -0.61 -4.36 -1.26 -5.12 121.20 113.03 1q81 s ILE 2 Ca 0.00 -0.22 0.07 0.00 -0.26 0.00 0.00 60.65 60.24 1q81 s ILE 2 Cb 0.00 -3.24 -0.04 0.00 1.25 0.00 0.00 42.46 40.44 1q81 s ILE 2 CO 0.00 -0.23 -0.16 -0.44 0.24 0.00 0.00 174.94 174.35 1q81 s SER 3 N -4.39 2.16 -0.05 4.36 0.01 -1.26 -5.08 113.70 109.46 1q81 s SER 3 Ca 0.56 -0.76 -0.35 0.00 1.31 0.00 0.00 55.95 56.70 1q81 s SER 3 Cb -0.11 -0.09 -0.13 0.00 0.21 0.00 0.00 66.02 65.90 1q81 s SER 3 CO 0.44 -0.08 1.74 -1.22 0.41 0.00 0.00 173.24 174.53 1q81 n TYR 4 N 0.71 2.20 1.65 2.43 4.02 -1.26 -4.82 117.16 122.10 1q81 n TYR 4 Ca -0.17 0.21 0.15 0.00 -0.01 0.00 0.00 57.90 58.08 1q81 n TYR 4 Cb 0.56 -2.57 0.73 0.00 -0.02 0.00 0.00 39.34 38.03 1q81 n TYR 4 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1q81 n SER 5 N 5.30 0.49 -4.30 7.72 3.41 -1.26 -4.85 113.62 120.13 1q81 n SER 5 Ca 0.22 -0.91 -0.21 0.00 -0.26 0.00 0.00 58.87 57.71 1q81 n SER 5 Cb 0.26 -0.04 -0.11 0.00 -0.26 0.00 0.00 64.21 64.05 1q81 n SER 5 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1q81 s VAL 6 N -2.20 1.65 0.07 -3.33 1.01 -1.26 -5.13 120.40 111.21 1q81 s VAL 6 Ca 0.38 -1.84 -0.21 0.00 0.00 0.00 0.00 61.98 60.31 1q81 s VAL 6 Cb 0.21 -1.73 -0.06 0.00 0.00 0.00 0.00 36.38 34.79 1q81 s VAL 6 CO 0.40 -0.34 0.63 -1.61 0.00 0.00 0.00 175.10 174.18 1q81 s GLU 7 N -2.73 4.33 -0.09 2.72 2.02 -1.26 -5.06 118.70 118.62 1q81 s GLU 7 Ca 0.13 0.84 0.01 0.00 0.02 0.00 0.00 54.97 55.97 1q81 s GLU 7 Cb -0.05 -3.28 0.02 0.00 0.10 0.00 0.00 34.13 30.91 1q81 s GLU 7 CO 0.05 0.52 -0.09 0.00 0.02 0.00 0.00 175.26 175.77 1q81 s ALA 8 N -0.77 1.24 -0.17 5.21 0.00 -1.26 -5.10 121.76 120.90 1q81 s ALA 8 Ca 0.32 -0.45 -0.29 0.00 0.00 0.00 0.00 51.96 51.53 1q81 s ALA 8 Cb -0.20 -0.76 -0.03 0.00 0.00 0.00 0.00 23.12 22.13 1q81 s ALA 8 CO 0.20 -0.22 1.52 0.34 0.00 0.00 0.00 175.76 177.60 1q81 s ASP 9 N 1.32 6.60 0.59 0.00 -1.08 -1.26 -4.89 116.67 117.95 1q81 s ASP 9 Ca -0.03 1.76 0.33 0.00 -0.52 0.00 0.00 52.55 54.09 1q81 s ASP 9 Cb -0.14 -2.53 1.88 0.00 -1.46 0.00 0.00 42.92 40.67 1q81 s ASP 9 CO -0.04 -1.05 2.24 1.55 0.52 0.00 0.00 175.17 178.40 1q81 h PRO 10 N 9.74 0.00 0.00 4.34 0.13 -1.99 -1.19 132.00 143.02 1q81 h PRO 10 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 1q81 h PRO 10 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1q81 h PRO 10 CO 0.99 0.02 0.00 -0.25 -0.23 0.00 0.00 178.00 178.53 1q81 n ASP 11 N -3.62 0.71 -0.71 1.44 8.00 -1.26 -3.80 116.55 117.31 1q81 n ASP 11 Ca -0.03 0.58 0.01 0.00 0.71 0.00 0.00 54.79 56.06 1q81 n ASP 11 Cb 0.11 -0.76 0.00 0.00 -0.02 0.00 0.00 41.12 40.45 1q81 n ASP 11 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 1q81 n THR 12 N -2.18 0.00 -4.10 -3.53 -2.24 -1.02 -5.07 114.28 96.15 1q81 n THR 12 Ca 0.05 -0.20 -0.15 0.00 -2.27 0.00 0.00 64.05 61.48 1q81 n THR 12 Cb 0.40 0.59 -0.14 0.00 -2.10 0.00 0.00 70.33 69.07 1q81 n THR 12 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1q81 s THR 13 N 0.00 0.33 -0.06 4.28 2.01 -0.48 -2.61 115.64 119.11 1q81 s THR 13 Ca 0.07 -0.19 0.06 0.00 0.31 0.00 0.00 61.69 61.93 1q81 s THR 13 Cb 0.08 -0.28 -0.01 0.00 0.01 0.00 0.00 72.50 72.30 1q81 s THR 13 CO -0.03 0.08 -0.24 0.00 -0.69 0.00 0.00 174.62 173.74 1q81 s ALA 14 N -0.12 2.09 0.28 7.40 0.00 -0.96 -4.74 121.76 125.71 1q81 s ALA 14 Ca 0.01 -1.00 0.10 0.00 0.00 0.00 0.00 51.96 51.07 1q81 s ALA 14 Cb -0.02 -0.66 -0.05 0.00 0.00 0.00 0.00 23.12 22.40 1q81 s ALA 14 CO -0.00 0.39 -0.05 0.15 0.00 0.00 0.00 175.76 176.25 1q81 s LYS 15 N -0.11 2.09 0.04 0.00 1.02 -1.26 -0.24 119.74 121.28 1q81 s LYS 15 Ca -0.04 -1.57 -0.27 0.00 0.02 0.00 0.00 55.97 54.10 1q81 s LYS 15 Cb -0.14 -2.01 0.09 0.00 -0.52 0.00 0.00 37.83 35.25 1q81 s LYS 15 CO 0.04 0.31 0.79 0.00 -0.92 0.00 0.00 175.35 175.57 1q81 s ALA 16 N -2.41 -1.75 0.12 5.17 0.00 -0.50 -4.64 121.76 117.75 1q81 s ALA 16 Ca 0.32 0.86 -0.22 0.00 0.00 0.00 0.00 51.96 52.92 1q81 s ALA 16 Cb -0.05 0.54 0.06 0.00 0.00 0.00 0.00 23.12 23.67 1q81 s ALA 16 CO 0.18 -0.70 0.56 -1.64 0.00 0.00 0.00 175.76 174.16 1q81 s MET 17 N -3.26 1.19 0.09 0.00 -1.94 -1.26 -1.15 119.30 112.98 1q81 s MET 17 Ca 0.03 -0.42 0.10 0.00 -1.71 0.00 0.00 55.69 53.69 1q81 s MET 17 Cb -0.01 0.54 -0.04 0.00 2.01 0.00 0.00 34.83 37.34 1q81 s MET 17 CO -0.10 -0.49 -0.27 -0.51 -0.01 0.00 0.00 175.02 173.65 1q81 s LEU 18 N -2.52 2.26 -0.06 -0.03 1.43 -0.58 -4.94 118.68 114.23 1q81 s LEU 18 Ca -0.01 -0.68 0.02 0.00 -1.03 0.00 0.00 54.13 52.43 1q81 s LEU 18 Cb -0.00 -1.23 0.01 0.00 0.03 0.00 0.00 46.19 45.00 1q81 s LEU 18 CO -0.09 0.21 -0.11 -0.13 0.23 0.00 0.00 176.35 176.45 1q81 s ARG 19 N -1.72 1.58 -1.55 1.70 1.81 -1.26 -2.40 118.95 117.11 1q81 s ARG 19 Ca 0.13 -0.38 -0.03 0.00 -1.72 0.00 0.00 55.73 53.73 1q81 s ARG 19 Cb -0.10 -1.33 0.03 0.00 -0.45 0.00 0.00 34.95 33.10 1q81 s ARG 19 CO 0.04 0.03 0.21 0.39 -0.68 0.00 0.00 175.30 175.29 1q81 n GLU 20 N 3.80 -1.68 -2.52 3.54 1.02 -1.09 -4.90 120.64 118.81 1q81 n GLU 20 Ca -0.23 0.20 -0.42 0.00 -0.02 0.00 0.00 57.16 56.68 1q81 n GLU 20 Cb 0.52 -4.02 -0.03 0.00 -0.02 0.00 0.00 31.44 27.89 1q81 n GLU 20 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1q81 s ARG 21 N -7.13 4.36 -1.30 3.49 1.81 0.11 -4.61 118.95 115.69 1q81 s ARG 21 Ca 0.12 1.59 -0.15 0.00 -1.72 0.00 0.00 55.73 55.57 1q81 s ARG 21 Cb -0.07 -3.57 0.11 0.00 -0.45 0.00 0.00 34.95 30.98 1q81 s ARG 21 CO 0.97 -0.43 1.75 1.04 -0.68 0.00 0.00 175.30 177.95 1q81 n GLN 22 N 5.25 3.26 -4.22 3.54 6.02 -1.26 0.94 117.38 130.92 1q81 n GLN 22 Ca 0.11 -3.38 -0.15 0.00 -0.01 0.00 0.00 57.00 53.57 1q81 n GLN 22 Cb 0.47 -3.23 -0.09 0.00 1.02 0.00 0.00 30.24 28.41 1q81 n GLN 22 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1q81 s MET 23 N 2.58 1.44 -0.23 -1.09 0.23 -1.15 -4.92 119.30 116.17 1q81 s MET 23 Ca 0.47 -1.75 -0.30 0.00 -1.03 0.00 0.00 55.69 53.07 1q81 s MET 23 Cb 0.05 0.30 -0.07 0.00 -1.53 0.00 0.00 34.83 33.58 1q81 s MET 23 CO 0.01 -0.51 2.18 0.45 -2.03 0.00 0.00 175.02 175.12 1q81 n SER 24 N -0.77 3.04 0.10 -1.18 2.88 -1.26 -4.52 113.62 111.90 1q81 n SER 24 Ca 0.04 0.35 -0.02 0.00 -1.33 0.00 0.00 58.87 57.90 1q81 n SER 24 Cb 0.64 -1.47 0.21 0.00 -0.75 0.00 0.00 64.21 62.85 1q81 n SER 24 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 1q81 h PHE 25 N 13.71 0.27 -0.28 0.66 3.57 -1.94 -2.53 116.94 130.40 1q81 h PHE 25 Ca -0.39 -0.08 -0.11 0.00 3.53 0.00 0.00 57.97 60.92 1q81 h PHE 25 Cb 1.26 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.93 1q81 h PHE 25 CO 0.94 0.64 -0.31 0.87 -2.23 0.00 0.00 178.31 178.22 1q81 h LYS 26 N 0.19 0.58 -0.17 1.11 1.57 -2.01 -2.48 116.57 115.36 1q81 h LYS 26 Ca 0.01 -0.25 -0.09 0.00 -1.87 0.00 0.00 60.65 58.45 1q81 h LYS 26 Cb 0.87 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 33.16 1q81 h LYS 26 CO 0.07 0.82 -0.24 0.45 -0.57 0.00 0.00 179.45 179.98 1q81 h HIS 27 N 0.50 0.58 -0.58 -1.35 3.86 -1.93 -3.14 115.15 113.09 1q81 h HIS 27 Ca 0.06 -0.19 0.12 0.00 -1.16 0.00 0.00 60.37 59.20 1q81 h HIS 27 Cb 0.78 -0.11 -0.11 0.00 1.06 0.00 0.00 27.41 29.02 1q81 h HIS 27 CO 0.03 0.88 -0.20 0.77 0.86 0.00 0.00 177.93 180.27 1q81 h SER 28 N 0.11 -0.71 -0.28 2.45 0.02 -1.31 0.17 113.55 113.99 1q81 h SER 28 Ca 0.02 0.19 0.03 0.00 -0.84 0.00 0.00 61.79 61.19 1q81 h SER 28 Cb 0.81 0.42 -0.06 0.00 0.14 0.00 0.00 62.40 63.71 1q81 h SER 28 CO 0.06 -0.23 -0.40 0.11 -1.14 0.00 0.00 176.83 175.23 1q81 h LYS 29 N -0.06 -0.28 -0.08 3.45 1.57 -1.42 0.33 116.57 120.09 1q81 h LYS 29 Ca 0.27 0.02 0.02 0.00 -1.87 0.00 0.00 60.65 59.09 1q81 h LYS 29 Cb 0.48 0.06 -0.05 0.00 0.08 0.00 0.00 32.23 32.80 1q81 h LYS 29 CO -0.63 -0.19 -0.47 0.00 -0.57 0.00 0.00 179.45 177.60 1q81 h ALA 30 N -0.42 -0.85 -0.43 3.86 0.00 -1.11 0.44 119.26 120.75 1q81 h ALA 30 Ca 0.05 -0.06 0.09 0.00 0.00 0.00 0.00 54.91 54.99 1q81 h ALA 30 Cb 0.42 0.93 -0.09 0.00 0.00 0.00 0.00 17.79 19.06 1q81 h ALA 30 CO -0.42 -1.01 -0.19 0.82 0.00 0.00 0.00 179.25 178.44 1q81 h ILE 31 N -0.53 0.41 0.45 0.00 2.04 -0.29 0.19 117.51 119.77 1q81 h ILE 31 Ca 0.02 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.87 1q81 h ILE 31 Cb 0.60 0.41 -0.03 0.00 -0.74 0.00 0.00 36.82 37.06 1q81 h ILE 31 CO -0.35 0.00 -0.49 0.00 0.00 0.00 0.00 178.15 177.30 1q81 h ALA 32 N 1.20 -1.08 -0.79 1.87 0.00 0.13 -0.87 119.26 119.72 1q81 h ALA 32 Ca 0.21 -0.17 0.18 0.00 0.00 0.00 0.00 54.91 55.13 1q81 h ALA 32 Cb 0.43 0.72 -0.14 0.00 0.00 0.00 0.00 17.79 18.81 1q81 h ALA 32 CO -0.50 -1.15 0.01 -0.09 0.00 0.00 0.00 179.25 177.51 1q81 h ARG 33 N -0.96 0.09 0.67 0.00 2.43 -0.36 -2.07 114.38 114.20 1q81 h ARG 33 Ca -0.05 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.08 1q81 h ARG 33 Cb 0.84 -0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.38 1q81 h ARG 33 CO -0.09 0.06 -0.33 1.49 -1.51 0.00 0.00 179.97 179.60 1q81 h GLU 34 N 0.10 -0.87 0.00 0.20 4.57 0.18 -3.24 114.58 115.51 1q81 h GLU 34 Ca 0.44 0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.68 1q81 h GLU 34 Cb 0.78 0.20 0.00 0.00 -0.16 0.00 0.00 28.75 29.57 1q81 h GLU 34 CO -0.70 -0.58 0.00 0.44 -1.18 0.00 0.00 179.01 176.99 1q81 n ILE 35 N -4.44 1.04 -1.68 2.32 -5.35 -0.41 -4.85 119.36 105.98 1q81 n ILE 35 Ca -0.11 0.36 -0.43 0.00 -0.27 0.00 0.00 62.75 62.30 1q81 n ILE 35 Cb 0.36 -1.27 -0.01 0.00 -1.74 0.00 0.00 39.64 36.98 1q81 n ILE 35 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 1q81 n LYS 36 N -1.98 2.04 0.00 6.28 4.81 -0.80 -1.71 118.16 126.81 1q81 n LYS 36 Ca 0.02 0.72 0.00 0.00 -0.87 0.00 0.00 58.31 58.17 1q81 n LYS 36 Cb 0.15 -2.30 0.00 0.00 0.02 0.00 0.00 35.03 32.90 1q81 n LYS 36 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1q81 n GLY 37 N 1.16 3.09 3.76 3.14 0.00 0.02 -4.99 105.19 111.38 1q81 n GLY 37 Ca 0.07 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 1q81 n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1q81 s LYS 38 N -0.33 0.05 -0.17 1.61 1.02 -0.69 -4.42 119.74 116.81 1q81 s LYS 38 Ca 0.00 -0.09 -0.13 0.00 0.02 0.00 0.00 55.97 55.78 1q81 s LYS 38 Cb 0.00 -1.75 -0.05 0.00 -0.52 0.00 0.00 37.83 35.52 1q81 s LYS 38 CO 0.00 -2.86 0.25 0.99 -0.92 0.00 0.00 175.35 172.81 1q81 s THR 39 N -3.38 5.33 0.34 2.17 2.01 -1.26 -0.39 115.64 120.45 1q81 s THR 39 Ca 0.70 0.45 0.24 0.00 0.31 0.00 0.00 61.69 63.40 1q81 s THR 39 Cb -0.09 -3.59 0.38 0.00 0.01 0.00 0.00 72.50 69.21 1q81 s THR 39 CO 0.54 0.40 1.22 0.00 -0.69 0.00 0.00 174.62 176.09 1q81 n ALA 40 N 3.60 1.04 0.07 7.40 0.00 -0.49 0.23 120.51 132.35 1q81 n ALA 40 Ca -0.13 0.69 -0.15 0.00 0.00 0.00 0.00 53.44 53.85 1q81 n ALA 40 Cb 0.52 -0.82 -0.06 0.00 0.00 0.00 0.00 19.45 19.08 1q81 n ALA 40 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1q81 h GLY 41 N 0.00 0.52 1.51 0.00 0.00 -1.67 -1.95 103.07 101.47 1q81 h GLY 41 Ca 0.68 -0.93 -0.18 0.00 0.00 0.00 0.00 47.33 46.91 1q81 h GLY 41 CO -0.39 0.82 -0.67 0.83 0.00 0.00 0.00 176.54 177.14 1q81 h GLU 42 N 0.25 0.50 -0.01 4.80 5.08 0.25 -2.91 114.58 122.54 1q81 h GLU 42 Ca -0.09 -0.37 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 1q81 h GLU 42 Cb 1.63 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.94 1q81 h GLU 42 CO 0.18 0.99 0.01 0.00 -1.00 0.00 0.00 179.01 179.18 1q81 h ALA 43 N 0.91 0.01 -0.55 3.43 0.00 -0.30 -0.60 119.26 122.16 1q81 h ALA 43 Ca -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1q81 h ALA 43 Cb 1.23 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.99 1q81 h ALA 43 CO 0.12 -0.47 0.36 0.28 0.00 0.00 0.00 179.25 179.54 1q81 h VAL 44 N -0.01 1.13 -0.23 0.00 2.07 -1.36 -1.49 116.25 116.36 1q81 h VAL 44 Ca 0.00 -0.25 0.04 0.00 0.82 0.00 0.00 66.70 67.31 1q81 h VAL 44 Cb 0.02 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.09 1q81 h VAL 44 CO -0.00 0.13 0.01 0.44 0.02 0.00 0.00 177.57 178.17 1q81 h ASP 45 N 0.73 -0.06 0.27 0.57 3.32 -1.28 -0.82 116.42 119.15 1q81 h ASP 45 Ca 0.20 0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.29 1q81 h ASP 45 Cb -0.07 0.08 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 1q81 h ASP 45 CO -0.05 -0.00 -0.31 0.22 -1.72 0.00 0.00 179.24 177.38 1q81 h TYR 46 N 0.09 -0.86 -1.00 4.55 3.20 -0.81 -1.80 116.97 120.33 1q81 h TYR 46 Ca 0.11 0.01 0.24 0.00 3.14 0.00 0.00 58.73 62.22 1q81 h TYR 46 Cb 0.13 0.34 -0.10 0.00 1.54 0.00 0.00 36.73 38.64 1q81 h TYR 46 CO -0.18 -0.40 0.64 -0.07 -1.64 0.00 0.00 178.16 176.51 1q81 h LEU 47 N -0.59 0.55 -1.27 2.82 3.38 -1.19 0.48 115.31 119.49 1q81 h LEU 47 Ca -0.03 0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 1q81 h LEU 47 Cb 0.52 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 1q81 h LEU 47 CO -0.06 0.15 -0.31 -0.33 0.09 0.00 0.00 178.44 177.98 1q81 h GLU 48 N 0.50 0.00 0.10 1.13 5.08 -0.75 0.20 114.58 120.84 1q81 h GLU 48 Ca 0.58 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.66 1q81 h GLU 48 Cb 1.28 0.00 0.03 0.00 0.50 0.00 0.00 28.75 30.55 1q81 h GLU 48 CO -0.32 0.31 -1.13 0.00 -1.00 0.00 0.00 179.01 176.87 1q81 h ALA 49 N 1.69 0.01 -1.00 3.43 0.00 0.72 -2.05 119.26 122.06 1q81 h ALA 49 Ca -0.00 -0.74 0.04 0.00 0.00 0.00 0.00 54.91 54.21 1q81 h ALA 49 Cb 0.69 0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.52 1q81 h ALA 49 CO 0.04 0.63 0.66 0.28 0.00 0.00 0.00 179.25 180.86 1q81 h VAL 50 N 0.21 1.16 0.00 0.00 2.07 -0.60 0.77 116.25 119.87 1q81 h VAL 50 Ca -0.17 -0.43 -0.06 0.00 0.82 0.00 0.00 66.70 66.86 1q81 h VAL 50 Cb 1.82 -0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 1q81 h VAL 50 CO 0.22 0.23 -0.29 0.40 0.02 0.00 0.00 177.57 178.15 1q81 h ILE 51 N 1.25 0.79 0.00 4.57 2.04 -0.92 -1.88 117.51 123.36 1q81 h ILE 51 Ca 0.41 -1.20 0.00 0.00 1.00 0.00 0.00 64.86 65.07 1q81 h ILE 51 Cb 0.03 1.74 0.00 0.00 -0.74 0.00 0.00 36.82 37.86 1q81 h ILE 51 CO -0.13 0.28 -0.48 -0.08 0.00 0.00 0.00 178.15 177.74 1q81 h GLU 52 N 0.00 0.00 0.00 2.37 4.57 -0.01 -3.48 114.58 118.03 1q81 h GLU 52 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1q81 h GLU 52 Cb 0.72 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.31 1q81 h GLU 52 CO 0.04 0.00 0.00 0.41 -1.18 0.00 0.00 179.01 178.28 1q81 n GLY 53 N 1.25 0.43 0.05 1.92 0.00 0.24 -4.92 105.19 104.17 1q81 n GLY 53 Ca 0.03 -0.98 0.08 0.00 0.00 0.00 0.00 46.02 45.15 1q81 n GLY 53 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1q81 n ASP 54 N 1.88 0.89 -3.93 1.61 8.00 -0.56 -4.90 116.55 119.54 1q81 n ASP 54 Ca 0.00 -0.94 -0.20 0.00 0.71 0.00 0.00 54.79 54.36 1q81 n ASP 54 Cb 0.13 0.93 -0.16 0.00 -0.02 0.00 0.00 41.12 42.01 1q81 n ASP 54 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 1q81 s GLN 55 N -2.48 0.83 0.08 -1.24 2.00 -1.21 -4.96 119.66 112.67 1q81 s GLN 55 Ca 0.07 -0.17 0.04 0.00 -2.00 0.00 0.00 55.36 53.31 1q81 s GLN 55 Cb 0.13 -0.80 -0.04 0.00 0.80 0.00 0.00 33.01 33.09 1q81 s GLN 55 CO 0.64 -0.01 0.02 -1.25 -0.50 0.00 0.00 175.29 174.19 1q81 s PRO 56 N 0.61 2.64 -0.23 1.67 0.04 -1.26 -3.84 135.00 134.63 1q81 s PRO 56 Ca -0.08 -0.78 -0.20 0.00 0.04 0.00 0.00 61.00 59.97 1q81 s PRO 56 Cb -0.12 -2.59 -0.02 0.00 0.04 0.00 0.00 34.50 31.81 1q81 s PRO 56 CO 0.00 0.55 0.60 0.08 0.04 0.00 0.00 177.00 178.28 1q81 s VAL 57 N -1.30 5.03 0.14 -0.36 1.01 0.26 -4.85 120.40 120.32 1q81 s VAL 57 Ca 0.26 1.09 -0.31 0.00 0.00 0.00 0.00 61.98 63.02 1q81 s VAL 57 Cb -0.12 -3.91 -0.11 0.00 0.00 0.00 0.00 36.38 32.25 1q81 s VAL 57 CO 0.18 0.09 1.77 -2.84 0.00 0.00 0.00 175.10 174.31 1q81 s PRO 58 N 2.13 4.14 -0.53 2.72 0.02 -1.26 -1.50 135.00 140.72 1q81 s PRO 58 Ca 0.26 2.57 -0.10 0.00 0.02 0.00 0.00 61.00 63.75 1q81 s PRO 58 Cb -0.16 -3.43 0.14 0.00 0.02 0.00 0.00 34.50 31.07 1q81 s PRO 58 CO 0.09 -0.80 0.42 -0.06 -0.33 0.00 0.00 177.00 176.33 1q81 s PHE 59 N 2.23 3.43 -0.16 6.54 2.99 -0.71 -4.81 117.98 127.50 1q81 s PHE 59 Ca 0.78 -1.88 0.08 0.00 0.00 0.00 0.00 56.93 55.92 1q81 s PHE 59 Cb -0.46 -3.55 -0.23 0.00 0.00 0.00 0.00 43.02 38.77 1q81 s PHE 59 CO 0.35 -0.99 0.20 1.63 -0.00 0.00 0.00 175.22 176.41 1q81 n LYS 60 N 4.73 0.68 -0.12 0.44 5.02 -1.26 -4.50 118.16 123.15 1q81 n LYS 60 Ca -0.05 0.16 -0.24 0.00 -2.02 0.00 0.00 58.31 56.15 1q81 n LYS 60 Cb 0.41 -1.63 -0.09 0.00 -0.02 0.00 0.00 35.03 33.70 1q81 n LYS 60 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 1q81 n GLN 61 N -3.09 0.57 -2.81 1.97 7.27 -1.26 -4.66 117.38 115.37 1q81 n GLN 61 Ca -0.32 0.36 -0.43 0.00 0.07 0.00 0.00 57.00 56.68 1q81 n GLN 61 Cb 1.07 -1.57 0.01 0.00 2.41 0.00 0.00 30.24 32.16 1q81 n GLN 61 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1q81 n HIS 62 N -4.34 3.09 -0.01 3.69 8.25 -1.26 -4.71 115.22 119.93 1q81 n HIS 62 Ca -0.42 -2.88 0.01 0.00 -0.26 0.00 0.00 57.72 54.17 1q81 n HIS 62 Cb 0.77 -1.63 0.02 0.00 1.12 0.00 0.00 29.99 30.27 1q81 n HIS 62 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1q81 n ASN 63 N 2.75 1.98 -4.65 0.41 6.94 -1.26 -4.94 115.26 116.49 1q81 n ASN 63 Ca 0.31 -1.84 -0.42 0.00 -0.02 0.00 0.00 54.58 52.61 1q81 n ASN 63 Cb 0.36 -0.03 -0.03 0.00 -2.36 0.00 0.00 39.78 37.72 1q81 n ASN 63 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 1q81 s SER 64 N -0.85 6.31 0.00 0.53 1.04 -1.26 -1.18 113.70 118.28 1q81 s SER 64 Ca 0.04 2.29 0.00 0.00 0.48 0.00 0.00 55.95 58.76 1q81 s SER 64 Cb 0.02 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.61 1q81 s SER 64 CO 0.03 -1.22 0.00 0.61 0.98 0.00 0.00 173.24 173.64 1q81 n GLY 65 N 4.69 1.08 3.73 7.32 0.00 -1.26 -5.03 105.19 115.72 1q81 n GLY 65 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.82 1q81 n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1q81 s VAL 66 N -3.03 4.06 0.41 1.61 1.01 -0.33 -5.02 120.40 119.11 1q81 s VAL 66 Ca 0.00 1.66 -0.22 0.00 0.00 0.00 0.00 61.98 63.41 1q81 s VAL 66 Cb 0.00 -4.06 -0.10 0.00 0.00 0.00 0.00 36.38 32.22 1q81 s VAL 66 CO 0.00 0.23 0.98 -0.83 0.00 0.00 0.00 175.10 175.48 1q81 s GLY 67 N 0.29 2.55 0.78 4.51 0.00 -1.26 -4.85 107.32 109.34 1q81 s GLY 67 Ca 0.52 0.50 -0.11 0.00 0.00 0.00 0.00 44.72 45.63 1q81 s GLY 67 CO 0.32 0.85 1.11 0.30 0.00 0.00 0.00 173.10 175.68 1q81 s HIS 68 N -1.95 2.42 -0.08 1.90 0.09 -1.26 -3.54 115.29 112.87 1q81 s HIS 68 Ca 0.60 1.59 -0.02 0.00 -0.00 0.00 0.00 55.06 57.23 1q81 s HIS 68 Cb -0.14 -3.12 0.03 0.00 -0.00 0.00 0.00 32.58 29.35 1q81 s HIS 68 CO 0.19 -1.97 0.03 0.15 -0.00 0.00 0.00 174.74 173.13 1q81 s LYS 69 N -4.74 0.38 0.47 1.40 -0.14 0.15 -4.84 119.74 112.42 1q81 s LYS 69 Ca 0.63 0.12 0.20 0.00 -1.36 0.00 0.00 55.97 55.56 1q81 s LYS 69 Cb -0.19 -1.01 1.20 0.00 -1.68 0.00 0.00 37.83 36.16 1q81 s LYS 69 CO 0.54 -0.37 1.94 0.66 -0.76 0.00 0.00 175.35 177.37 1q81 h SER 70 N 8.36 0.23 0.99 2.83 4.64 -1.96 -1.93 113.55 126.71 1q81 h SER 70 Ca -0.17 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.16 1q81 h SER 70 Cb 1.12 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 1q81 h SER 70 CO 0.24 0.12 0.00 0.11 -0.87 0.00 0.00 176.83 176.42 1q81 h LYS 71 N 0.24 0.00 -6.82 4.77 1.57 -1.96 -3.44 116.57 110.93 1q81 h LYS 71 Ca 0.33 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 58.60 1q81 h LYS 71 Cb 0.96 0.00 0.03 0.00 0.08 0.00 0.00 32.23 33.30 1q81 h LYS 71 CO -0.07 0.00 0.51 0.08 -0.57 0.00 0.00 179.45 179.40 1q81 s VAL 72 N -3.26 3.32 -0.18 0.50 1.01 -0.73 -4.93 120.40 116.14 1q81 s VAL 72 Ca 0.06 1.33 -0.01 0.00 0.00 0.00 0.00 61.98 63.36 1q81 s VAL 72 Cb 0.10 -3.85 -0.00 0.00 0.00 0.00 0.00 36.38 32.63 1q81 s VAL 72 CO 0.47 0.32 -0.11 -0.62 0.00 0.00 0.00 175.10 175.15 1q81 s ASP 73 N -0.80 3.92 0.00 3.32 2.15 -1.26 -4.45 116.67 119.55 1q81 s ASP 73 Ca 0.45 -0.43 0.00 0.00 0.43 0.00 0.00 52.55 53.01 1q81 s ASP 73 Cb -0.34 -1.63 0.00 0.00 -0.30 0.00 0.00 42.92 40.65 1q81 s ASP 73 CO 0.44 0.05 0.00 0.61 -0.17 0.00 0.00 175.17 176.10 1q81 n GLY 74 N 4.30 0.81 2.20 2.66 0.00 -1.26 -4.98 105.19 108.91 1q81 n GLY 74 Ca -0.19 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.73 1q81 n GLY 74 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1q81 n TRP 75 N -2.05 -1.01 0.00 1.61 -0.00 -1.26 -5.12 117.44 109.61 1q81 n TRP 75 Ca 0.00 -1.59 0.00 0.00 -0.00 0.00 0.00 57.50 55.91 1q81 n TRP 75 Cb 0.00 0.34 0.00 0.00 -0.00 0.00 0.00 31.31 31.65 1q81 n TRP 75 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 177.69 177.29 1q81 n ASP 76 N -1.86 1.32 -4.82 5.87 5.68 -1.26 -4.77 116.55 116.71 1q81 n ASP 76 Ca 0.01 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 53.94 1q81 n ASP 76 Cb 0.39 0.00 -0.06 0.00 -1.14 0.00 0.00 41.12 40.31 1q81 n ASP 76 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1q81 s ALA 77 N -1.83 3.47 -0.24 2.12 0.00 -1.26 0.32 121.76 124.34 1q81 s ALA 77 Ca 0.00 0.09 -0.31 0.00 0.00 0.00 0.00 51.96 51.73 1q81 s ALA 77 Cb 0.00 -2.74 0.17 0.00 0.00 0.00 0.00 23.12 20.55 1q81 s ALA 77 CO 0.00 0.36 1.26 0.20 0.00 0.00 0.00 175.76 177.58 1q81 s GLY 78 N -1.62 -0.08 0.00 0.00 0.00 -1.23 -1.74 107.32 102.65 1q81 s GLY 78 Ca 0.41 2.35 0.00 0.00 0.00 0.00 0.00 44.72 47.47 1q81 s GLY 78 CO 0.20 0.93 0.00 0.54 0.00 0.00 0.00 173.10 174.78 1q81 n ARG 79 N 0.39 0.49 -3.44 2.90 1.74 -0.56 -4.73 116.66 113.45 1q81 n ARG 79 Ca -0.01 0.00 -0.26 0.00 -0.77 0.00 0.00 57.85 56.80 1q81 n ARG 79 Cb 0.58 0.00 -0.09 0.00 -1.02 0.00 0.00 32.46 31.94 1q81 n ARG 79 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1q81 n TYR 80 N 0.00 1.84 -1.78 -1.55 4.02 -1.26 0.91 117.16 119.33 1q81 n TYR 80 Ca 0.00 -3.90 -0.20 0.00 -0.01 0.00 0.00 57.90 53.79 1q81 n TYR 80 Cb 0.00 -0.41 -0.06 0.00 -0.02 0.00 0.00 39.34 38.86 1q81 n TYR 80 CO 0.00 0.00 0.00 -2.14 -1.01 0.00 0.00 176.86 173.71 1q81 s PRO 81 N -1.60 2.04 0.06 -0.72 0.02 -1.26 -4.80 135.00 128.74 1q81 s PRO 81 Ca 0.35 0.18 -0.17 0.00 0.02 0.00 0.00 61.00 61.37 1q81 s PRO 81 Cb 0.11 -4.89 -0.14 0.00 0.02 0.00 0.00 34.50 29.59 1q81 s PRO 81 CO -0.09 -3.94 1.31 1.05 -0.33 0.00 0.00 177.00 174.99 1q81 h GLU 82 N 12.28 0.55 -0.15 5.54 4.11 -1.93 -1.31 114.58 133.68 1q81 h GLU 82 Ca 0.03 -0.37 -0.00 0.00 0.07 0.00 0.00 59.36 59.09 1q81 h GLU 82 Cb 1.01 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 1q81 h GLU 82 CO 1.10 0.99 0.08 -0.22 0.07 0.00 0.00 179.01 181.03 1q81 h LYS 83 N 0.20 0.20 -0.13 1.06 3.64 -1.99 0.74 116.57 120.29 1q81 h LYS 83 Ca 0.00 -0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.28 1q81 h LYS 83 Cb 0.98 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.75 1q81 h LYS 83 CO 0.08 0.21 -0.28 0.00 -2.27 0.00 0.00 179.45 177.19 1q81 h ALA 84 N 0.99 1.30 0.00 5.00 0.00 -1.94 -2.37 119.26 122.23 1q81 h ALA 84 Ca 0.05 -0.31 -0.11 0.00 0.00 0.00 0.00 54.91 54.54 1q81 h ALA 84 Cb 0.06 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1q81 h ALA 84 CO -0.01 0.48 -0.50 0.77 0.00 0.00 0.00 179.25 179.99 1q81 h SER 85 N 0.21 0.00 0.59 0.00 0.02 -0.63 -2.66 113.55 111.08 1q81 h SER 85 Ca 0.03 0.00 -0.22 0.00 -0.84 0.00 0.00 61.79 60.76 1q81 h SER 85 Cb 0.61 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.14 1q81 h SER 85 CO 0.04 0.50 -0.97 0.11 -1.14 0.00 0.00 176.83 175.38 1q81 h LYS 86 N 0.00 0.23 0.00 3.45 1.57 -0.61 -2.57 116.57 118.65 1q81 h LYS 86 Ca -0.01 -0.28 -0.08 0.00 -1.87 0.00 0.00 60.65 58.42 1q81 h LYS 86 Cb 1.09 0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.47 1q81 h LYS 86 CO 0.07 1.03 -0.36 0.00 -0.57 0.00 0.00 179.45 179.62 1q81 h ALA 87 N 0.86 1.18 0.00 3.86 0.00 -1.31 -2.36 119.26 121.48 1q81 h ALA 87 Ca -0.06 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.48 1q81 h ALA 87 Cb 1.63 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.36 1q81 h ALA 87 CO 0.15 0.45 -0.17 0.74 0.00 0.00 0.00 179.25 180.42 1q81 h PHE 88 N 0.00 0.00 -0.04 0.00 -1.00 -1.22 -2.63 116.94 112.04 1q81 h PHE 88 Ca -0.00 0.00 -0.19 0.00 2.81 0.00 0.00 57.97 60.58 1q81 h PHE 88 Cb 0.75 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.30 1q81 h PHE 88 CO 0.00 0.17 -0.80 -0.07 -1.61 0.00 0.00 178.31 176.00 1q81 h LEU 89 N 0.00 0.42 -0.33 1.54 3.38 -1.03 -1.68 115.31 117.60 1q81 h LEU 89 Ca -0.00 -0.30 -0.07 0.00 0.09 0.00 0.00 57.88 57.60 1q81 h LEU 89 Cb 1.06 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.67 1q81 h LEU 89 CO 0.02 1.06 -0.08 0.44 0.09 0.00 0.00 178.44 179.97 1q81 h ASP 90 N 0.22 0.63 0.59 -0.43 5.19 -1.39 0.46 116.42 121.69 1q81 h ASP 90 Ca -0.04 -0.36 -0.02 0.00 -0.62 0.00 0.00 57.03 55.98 1q81 h ASP 90 Cb 1.39 -0.17 -0.00 0.00 0.18 0.00 0.00 39.33 40.72 1q81 h ASP 90 CO 0.13 0.85 -0.36 0.25 -3.12 0.00 0.00 179.24 176.99 1q81 h LEU 91 N 0.41 -0.90 -1.10 1.55 5.85 -1.40 -0.92 115.31 118.80 1q81 h LEU 91 Ca 0.08 0.05 0.08 0.00 0.84 0.00 0.00 57.88 58.93 1q81 h LEU 91 Cb 0.57 0.26 -0.07 0.00 0.37 0.00 0.00 40.66 41.80 1q81 h LEU 91 CO 0.03 -0.56 0.61 -0.07 -0.34 0.00 0.00 178.44 178.11 1q81 h LEU 92 N -0.90 0.93 -1.45 2.25 3.38 -1.23 -0.24 115.31 118.05 1q81 h LEU 92 Ca -0.07 0.02 0.01 0.00 0.09 0.00 0.00 57.88 57.92 1q81 h LEU 92 Cb 0.73 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.27 1q81 h LEU 92 CO 0.07 0.57 0.37 -0.08 0.09 0.00 0.00 178.44 179.47 1q81 h GLU 93 N 1.04 0.74 -0.10 1.13 4.81 0.34 -0.09 114.58 122.44 1q81 h GLU 93 Ca 0.42 -0.04 -0.15 0.00 -0.13 0.00 0.00 59.36 59.45 1q81 h GLU 93 Cb 0.27 -0.17 0.01 0.00 0.63 0.00 0.00 28.75 29.49 1q81 h GLU 93 CO -0.18 0.49 -0.54 -0.97 -0.73 0.00 0.00 179.01 177.08 1q81 h ASN 94 N 0.76 0.65 0.24 1.04 -1.24 0.30 -2.56 115.58 114.77 1q81 h ASN 94 Ca 0.20 -0.65 -0.13 0.00 0.71 0.00 0.00 56.30 56.44 1q81 h ASN 94 Cb -0.09 -0.19 -0.01 0.00 0.73 0.00 0.00 38.32 38.76 1q81 h ASN 94 CO -0.04 1.19 -0.49 0.00 -1.29 0.00 0.00 177.43 176.80 1q81 h ALA 95 N 0.47 0.96 0.00 1.57 0.00 -0.62 0.39 119.26 122.03 1q81 h ALA 95 Ca -0.04 -0.47 -0.08 0.00 0.00 0.00 0.00 54.91 54.32 1q81 h ALA 95 Cb 1.19 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1q81 h ALA 95 CO 0.11 0.65 -0.39 0.28 0.00 0.00 0.00 179.25 179.91 1q81 h VAL 96 N 0.23 0.75 -0.06 0.00 2.07 -1.12 0.46 116.25 118.57 1q81 h VAL 96 Ca 0.01 -1.78 -0.21 0.00 0.82 0.00 0.00 66.70 65.54 1q81 h VAL 96 Cb 0.95 2.17 0.01 0.00 -1.52 0.00 0.00 31.29 32.90 1q81 h VAL 96 CO 0.08 0.38 -0.79 1.23 0.02 0.00 0.00 177.57 178.48 1q81 h GLY 97 N 2.96 0.72 1.83 2.17 0.00 -0.97 -1.78 103.07 108.00 1q81 h GLY 97 Ca -0.00 -1.14 -0.16 0.00 0.00 0.00 0.00 47.33 46.02 1q81 h GLY 97 CO 0.05 1.01 -0.72 3.43 0.00 0.00 0.00 176.54 180.32 1q81 h ASN 98 N 0.31 0.20 0.52 0.19 -0.26 -0.87 -2.47 115.58 113.19 1q81 h ASN 98 Ca -0.08 -0.14 -0.02 0.00 -0.56 0.00 0.00 56.30 55.50 1q81 h ASN 98 Cb 1.45 -0.06 -0.00 0.00 -1.06 0.00 0.00 38.32 38.65 1q81 h ASN 98 CO 0.16 0.85 -0.29 0.00 -1.06 0.00 0.00 177.43 177.09 1q81 h ALA 99 N 1.15 -0.76 0.60 -0.83 0.00 -0.84 -2.90 119.26 115.67 1q81 h ALA 99 Ca -0.02 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 1q81 h ALA 99 Cb 1.27 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 19.40 1q81 h ALA 99 CO 0.11 -0.94 -0.33 -0.44 0.00 0.00 0.00 179.25 177.65 1q81 h ASP 100 N -0.76 -0.82 0.00 0.00 3.32 -1.32 -1.78 116.42 115.06 1q81 h ASP 100 Ca -0.06 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.03 1q81 h ASP 100 Cb 0.61 0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.39 1q81 h ASP 100 CO 0.08 -0.54 0.23 1.57 -1.72 0.00 0.00 179.24 178.86 1q81 n HIS 101 N -5.48 0.00 0.55 4.55 -0.00 -0.93 0.27 115.22 114.18 1q81 n HIS 101 Ca -0.13 0.00 0.07 0.00 0.46 0.00 0.00 57.72 58.12 1q81 n HIS 101 Cb 0.37 -0.20 0.05 0.00 -0.12 0.00 0.00 29.99 30.09 1q81 n HIS 101 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 1q81 n GLN 102 N -1.16 0.88 -0.04 1.57 6.02 -0.71 -4.99 117.38 118.96 1q81 n GLN 102 Ca 0.00 -1.25 0.00 0.00 -0.01 0.00 0.00 57.00 55.74 1q81 n GLN 102 Cb 0.23 -1.25 0.00 0.00 1.02 0.00 0.00 30.24 30.24 1q81 n GLN 102 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1q81 n GLY 103 N 0.75 0.46 3.93 1.08 0.00 0.76 -5.08 105.19 107.09 1q81 n GLY 103 Ca 0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.80 1q81 n GLY 103 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1q81 s PHE 104 N -2.18 2.02 -1.09 1.61 0.40 -0.95 -4.98 117.98 112.80 1q81 s PHE 104 Ca 0.00 0.41 -0.10 0.00 -0.60 0.00 0.00 56.93 56.64 1q81 s PHE 104 Cb 0.00 -3.87 0.26 0.00 0.51 0.00 0.00 43.02 39.93 1q81 s PHE 104 CO 0.00 -2.32 1.11 0.34 0.70 0.00 0.00 175.22 175.04 1q81 s ASP 105 N -4.79 7.25 0.00 1.36 2.15 -1.26 -4.17 116.67 117.21 1q81 s ASP 105 Ca 0.70 -3.46 0.00 0.00 0.43 0.00 0.00 52.55 50.21 1q81 s ASP 105 Cb -0.06 -2.23 0.00 0.00 -0.30 0.00 0.00 42.92 40.33 1q81 s ASP 105 CO 0.51 -0.35 0.22 0.61 -0.17 0.00 0.00 175.17 175.99 1q81 n GLY 106 N 2.94 -1.63 0.33 2.66 0.00 -1.26 -1.28 105.19 106.94 1q81 n GLY 106 Ca 0.24 0.35 0.18 0.00 0.00 0.00 0.00 46.02 46.79 1q81 n GLY 106 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1q81 n GLU 107 N -0.68 -0.07 0.00 1.61 1.02 -1.26 0.31 120.64 121.57 1q81 n GLU 107 Ca 0.00 1.41 0.00 0.00 -0.02 0.00 0.00 57.16 58.55 1q81 n GLU 107 Cb 0.00 -2.31 0.00 0.00 -0.02 0.00 0.00 31.44 29.11 1q81 n GLU 107 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1q81 n ALA 108 N -2.97 2.24 -2.68 0.62 0.00 -0.41 -1.94 120.51 115.37 1q81 n ALA 108 Ca 0.26 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 53.33 1q81 n ALA 108 Cb 0.86 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.24 1q81 n ALA 108 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1q81 s MET 109 N -1.95 4.17 0.66 0.00 -1.94 0.15 -4.52 119.30 115.86 1q81 s MET 109 Ca 0.00 0.26 -0.16 0.00 -1.71 0.00 0.00 55.69 54.08 1q81 s MET 109 Cb 0.00 -3.37 0.00 0.00 2.01 0.00 0.00 34.83 33.47 1q81 s MET 109 CO 0.00 0.34 1.18 0.99 -0.01 0.00 0.00 175.02 177.52 1q81 s THR 110 N 0.09 2.71 -0.90 2.05 2.01 -0.20 -1.39 115.64 120.01 1q81 s THR 110 Ca 0.21 0.37 -0.15 0.00 0.31 0.00 0.00 61.69 62.43 1q81 s THR 110 Cb -0.14 -2.99 0.19 0.00 0.01 0.00 0.00 72.50 69.57 1q81 s THR 110 CO 0.08 -0.16 0.93 -0.63 -0.69 0.00 0.00 174.62 174.15 1q81 s ILE 111 N -1.95 5.35 0.13 1.82 1.01 0.47 -0.96 121.20 127.08 1q81 s ILE 111 Ca 0.73 -2.28 -0.15 0.00 0.00 0.00 0.00 60.65 58.95 1q81 s ILE 111 Cb -0.27 -4.59 -0.01 0.00 0.01 0.00 0.00 42.46 37.60 1q81 s ILE 111 CO 0.39 -1.21 1.65 0.50 0.00 0.00 0.00 174.94 176.27 1q81 h LYS 112 N 7.99 0.64 -3.11 2.79 3.64 -1.47 0.11 116.57 127.16 1q81 h LYS 112 Ca 0.14 -0.14 -0.17 0.00 -1.27 0.00 0.00 60.65 59.21 1q81 h LYS 112 Cb 1.02 -0.09 -0.27 0.00 -0.41 0.00 0.00 32.23 32.48 1q81 h LYS 112 CO 0.90 0.64 -0.44 -1.58 -2.27 0.00 0.00 179.45 176.70 1q81 s HIS 113 N -5.38 -0.29 -0.26 1.91 5.04 -1.12 -4.79 115.29 110.40 1q81 s HIS 113 Ca -0.13 0.69 -0.03 0.00 -1.54 0.00 0.00 55.06 54.05 1q81 s HIS 113 Cb 0.10 0.09 0.14 0.00 0.04 0.00 0.00 32.58 32.95 1q81 s HIS 113 CO 0.76 -0.15 0.47 0.54 -2.34 0.00 0.00 174.74 174.02 1q81 s VAL 114 N 0.39 -0.75 -0.01 0.89 0.11 -1.25 -0.57 120.40 119.20 1q81 s VAL 114 Ca -0.02 -0.01 0.00 0.00 -2.93 0.00 0.00 61.98 59.03 1q81 s VAL 114 Cb -0.04 -0.85 0.01 0.00 -1.53 0.00 0.00 36.38 33.97 1q81 s VAL 114 CO -0.02 -0.05 0.00 0.00 -3.33 0.00 0.00 175.10 171.71 1q81 s ALA 115 N 2.67 0.11 -0.00 1.54 0.00 -0.84 -4.70 121.76 120.54 1q81 s ALA 115 Ca 0.11 0.07 -0.02 0.00 0.00 0.00 0.00 51.96 52.12 1q81 s ALA 115 Cb -0.14 -0.11 -0.04 0.00 0.00 0.00 0.00 23.12 22.82 1q81 s ALA 115 CO -0.17 -0.02 0.19 0.00 0.00 0.00 0.00 175.76 175.75 1q81 s ALA 116 N 0.38 3.96 -0.02 0.00 0.00 -1.26 -1.70 121.76 123.12 1q81 s ALA 116 Ca -0.03 -0.77 0.01 0.00 0.00 0.00 0.00 51.96 51.17 1q81 s ALA 116 Cb -0.05 -1.88 0.01 0.00 0.00 0.00 0.00 23.12 21.20 1q81 s ALA 116 CO -0.01 0.76 -0.02 -1.01 0.00 0.00 0.00 175.76 175.47 1q81 s HIS 117 N -1.34 0.41 -0.44 0.00 3.76 -0.29 -4.96 115.29 112.42 1q81 s HIS 117 Ca 0.28 -0.06 -0.27 0.00 -0.15 0.00 0.00 55.06 54.86 1q81 s HIS 117 Cb -0.13 -0.38 0.03 0.00 1.11 0.00 0.00 32.58 33.21 1q81 s HIS 117 CO 0.20 -0.09 1.02 0.21 -0.85 0.00 0.00 174.74 175.22 1q81 s LYS 118 N 0.54 3.69 0.00 1.40 2.20 -1.26 -0.99 119.74 125.32 1q81 s LYS 118 Ca -0.06 0.45 0.25 0.00 -0.36 0.00 0.00 55.97 56.25 1q81 s LYS 118 Cb -0.09 -3.89 0.79 0.00 -1.51 0.00 0.00 37.83 33.14 1q81 s LYS 118 CO -0.01 -1.22 1.60 0.28 -0.36 0.00 0.00 175.35 175.64 1q81 n VAL 119 N 6.47 0.08 -0.93 4.02 0.31 0.46 -4.99 118.33 123.75 1q81 n VAL 119 Ca 0.09 -0.35 0.00 0.00 -0.01 0.00 0.00 64.34 64.07 1q81 n VAL 119 Cb 0.48 0.68 0.00 0.00 -0.91 0.00 0.00 33.84 34.10 1q81 n VAL 119 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1q81 n GLY 120 N 1.22 -0.15 3.02 2.92 0.00 -1.23 -4.90 105.19 106.08 1q81 n GLY 120 Ca 0.18 -1.67 -0.17 0.00 0.00 0.00 0.00 46.02 44.35 1q81 n GLY 120 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1q81 s GLU 121 N -1.76 0.62 -0.49 1.61 2.02 -1.26 -0.13 118.70 119.31 1q81 s GLU 121 Ca 0.00 -0.41 -0.24 0.00 0.02 0.00 0.00 54.97 54.34 1q81 s GLU 121 Cb 0.00 -0.57 0.03 0.00 0.10 0.00 0.00 34.13 33.70 1q81 s GLU 121 CO 0.00 0.15 0.86 -1.14 0.02 0.00 0.00 175.26 175.15 1q81 s GLN 122 N -0.53 3.40 0.21 1.61 0.74 0.74 -4.89 119.66 120.93 1q81 s GLN 122 Ca 0.00 -0.13 -0.30 0.00 0.05 0.00 0.00 55.36 54.98 1q81 s GLN 122 Cb -0.05 -3.98 -0.09 0.00 1.10 0.00 0.00 33.01 29.99 1q81 s GLN 122 CO 0.00 -1.27 1.35 -0.65 -0.55 0.00 0.00 175.29 174.17 1q81 s GLN 123 N 3.60 4.35 0.09 1.67 -0.21 -1.26 -2.10 119.66 125.80 1q81 s GLN 123 Ca 0.31 2.13 0.02 0.00 0.02 0.00 0.00 55.36 57.84 1q81 s GLN 123 Cb -0.12 -3.17 -0.04 0.00 1.00 0.00 0.00 33.01 30.68 1q81 s GLN 123 CO 0.22 -0.30 -0.07 0.20 -2.12 0.00 0.00 175.29 173.22 1q81 s GLY 124 N 0.35 0.74 -0.05 3.09 0.00 -1.21 -4.96 107.32 105.28 1q81 s GLY 124 Ca 0.57 -1.30 0.04 0.00 0.00 0.00 0.00 44.72 44.04 1q81 s GLY 124 CO 0.40 -1.40 -0.16 -1.60 0.00 0.00 0.00 173.10 170.34 1q81 s ARG 125 N -3.63 1.75 -0.22 2.90 6.06 -1.26 -1.67 118.95 122.88 1q81 s ARG 125 Ca 0.10 -0.56 0.00 0.00 -2.50 0.00 0.00 55.73 52.77 1q81 s ARG 125 Cb 0.04 -1.50 0.03 0.00 0.06 0.00 0.00 34.95 33.58 1q81 s ARG 125 CO -0.04 0.20 -0.13 0.21 -2.50 0.00 0.00 175.30 173.04 1q81 s LYS 126 N 0.15 2.77 0.44 5.12 2.47 0.11 -4.88 119.74 125.93 1q81 s LYS 126 Ca -0.06 -1.00 -0.25 0.00 -1.56 0.00 0.00 55.97 53.10 1q81 s LYS 126 Cb -0.12 -2.80 -0.09 0.00 -1.46 0.00 0.00 37.83 33.36 1q81 s LYS 126 CO 0.02 -0.36 1.41 -2.30 0.16 0.00 0.00 175.35 174.29 1q81 n PRO 127 N 4.60 2.22 -4.40 4.03 -0.02 -1.26 -1.28 135.00 138.88 1q81 n PRO 127 Ca -0.18 0.79 -0.20 0.00 -2.02 0.00 0.00 63.50 61.89 1q81 n PRO 127 Cb 0.47 -2.59 -0.10 0.00 -0.02 0.00 0.00 33.50 31.26 1q81 n PRO 127 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1q81 s ARG 128 N -2.40 1.59 0.73 -0.52 1.81 0.27 -4.88 118.95 115.55 1q81 s ARG 128 Ca 0.61 -1.88 -0.15 0.00 -1.72 0.00 0.00 55.73 52.58 1q81 s ARG 128 Cb -0.46 -0.60 0.04 0.00 -0.45 0.00 0.00 34.95 33.48 1q81 s ARG 128 CO 0.58 -0.26 1.23 0.00 -0.68 0.00 0.00 175.30 176.17 1q81 s ALA 129 N -3.47 2.10 -0.49 2.13 0.00 -1.26 -3.46 121.76 117.31 1q81 s ALA 129 Ca 0.36 0.97 0.00 0.00 0.00 0.00 0.00 51.96 53.29 1q81 s ALA 129 Cb 0.08 -3.50 0.00 0.00 0.00 0.00 0.00 23.12 19.69 1q81 s ALA 129 CO 0.15 -1.94 0.00 -1.33 0.00 0.00 0.00 175.76 172.64 1q81 n MET 130 N -2.68 -0.42 -1.98 0.00 2.81 -1.26 -3.67 117.12 109.92 1q81 n MET 130 Ca 0.14 0.36 -0.18 0.00 -1.81 0.00 0.00 57.70 56.22 1q81 n MET 130 Cb 0.50 -4.15 -0.04 0.00 -0.71 0.00 0.00 33.22 28.82 1q81 n MET 130 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1q81 n GLY 131 N -1.32 0.54 3.64 3.03 0.00 -1.23 -5.00 105.19 104.87 1q81 n GLY 131 Ca -0.06 -0.16 -0.24 0.00 0.00 0.00 0.00 46.02 45.56 1q81 n GLY 131 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1q81 s ARG 132 N -4.28 2.30 0.19 1.61 3.52 -1.22 -4.98 118.95 116.08 1q81 s ARG 132 Ca 0.00 -1.33 0.06 0.00 -0.13 0.00 0.00 55.73 54.33 1q81 s ARG 132 Cb 0.00 -2.21 -0.05 0.00 -1.56 0.00 0.00 34.95 31.13 1q81 s ARG 132 CO 0.00 0.39 -0.11 0.00 -0.81 0.00 0.00 175.30 174.77 1q81 s ALA 133 N -2.12 1.78 0.25 6.12 0.00 -1.26 0.94 121.76 127.47 1q81 s ALA 133 Ca 0.30 -1.61 -0.08 0.00 0.00 0.00 0.00 51.96 50.57 1q81 s ALA 133 Cb -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 23.12 23.05 1q81 s ALA 133 CO 0.19 -0.03 0.39 -1.54 0.00 0.00 0.00 175.76 174.78 1q81 s SER 134 N -3.26 0.13 0.86 0.00 1.04 -0.41 -4.90 113.70 107.16 1q81 s SER 134 Ca 0.21 -1.13 -0.13 0.00 0.48 0.00 0.00 55.95 55.37 1q81 s SER 134 Cb 0.01 0.55 0.04 0.00 0.10 0.00 0.00 66.02 66.72 1q81 s SER 134 CO 0.04 -1.10 0.70 0.00 0.98 0.00 0.00 173.24 173.87 1q81 n ALA 135 N -0.38 -1.56 -2.68 5.32 0.00 -1.26 0.10 120.51 120.04 1q81 n ALA 135 Ca -0.00 -0.46 -0.05 0.00 0.00 0.00 0.00 53.44 52.93 1q81 n ALA 135 Cb 0.63 -1.96 0.08 0.00 0.00 0.00 0.00 19.45 18.20 1q81 n ALA 135 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 1q81 n TRP 136 N -3.33 -1.05 -2.99 0.00 -0.00 -0.67 -4.35 117.44 105.06 1q81 n TRP 136 Ca 0.10 -0.95 -0.20 0.00 -0.00 0.00 0.00 57.50 56.45 1q81 n TRP 136 Cb 0.52 1.21 0.06 0.00 -0.00 0.00 0.00 31.31 33.10 1q81 n TRP 136 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 177.69 176.89 1q81 s ASN 137 N -0.51 5.09 -0.02 5.87 0.01 -1.26 -3.36 114.94 120.75 1q81 s ASN 137 Ca 0.25 -0.75 0.04 0.00 -0.71 0.00 0.00 52.86 51.69 1q81 s ASN 137 Cb 0.24 0.16 -0.01 0.00 0.41 0.00 0.00 41.25 42.05 1q81 s ASN 137 CO -0.13 -1.33 -0.14 -0.44 -1.51 0.00 0.00 177.10 173.54 1q81 s SER 138 N -4.64 1.76 0.25 -1.22 0.01 -0.89 -4.94 113.70 104.04 1q81 s SER 138 Ca 0.62 -0.28 -0.14 0.00 1.31 0.00 0.00 55.95 57.45 1q81 s SER 138 Cb -0.06 -0.34 -0.08 0.00 0.21 0.00 0.00 66.02 65.74 1q81 s SER 138 CO 0.39 0.15 0.66 -2.84 0.41 0.00 0.00 173.24 172.01 1q81 s PRO 139 N -0.12 4.00 -0.24 12.44 0.02 -1.26 -0.19 135.00 149.65 1q81 s PRO 139 Ca 0.01 0.59 -0.03 0.00 0.02 0.00 0.00 61.00 61.58 1q81 s PRO 139 Cb -0.08 -2.64 0.01 0.00 0.02 0.00 0.00 34.50 31.80 1q81 s PRO 139 CO 0.00 0.29 -0.04 -0.65 -0.33 0.00 0.00 177.00 176.27 1q81 s GLN 140 N -2.59 3.16 -0.08 5.54 -0.21 0.81 -2.92 119.66 123.37 1q81 s GLN 140 Ca 0.48 -0.77 -0.02 0.00 0.02 0.00 0.00 55.36 55.07 1q81 s GLN 140 Cb -0.12 -3.03 -0.03 0.00 1.00 0.00 0.00 33.01 30.82 1q81 s GLN 140 CO 0.19 -0.29 0.02 0.08 -2.12 0.00 0.00 175.29 173.17 1q81 s VAL 141 N 1.43 4.47 0.14 1.09 1.01 0.27 -0.41 120.40 128.41 1q81 s VAL 141 Ca 0.04 -0.22 0.07 0.00 0.00 0.00 0.00 61.98 61.87 1q81 s VAL 141 Cb -0.15 -2.91 -0.04 0.00 0.00 0.00 0.00 36.38 33.28 1q81 s VAL 141 CO -0.03 0.58 -0.05 -1.81 0.00 0.00 0.00 175.10 173.79 1q81 s ASP 142 N -0.99 4.59 -0.22 3.32 1.11 -0.16 0.06 116.67 124.38 1q81 s ASP 142 Ca 0.14 -0.40 -0.10 0.00 0.18 0.00 0.00 52.55 52.37 1q81 s ASP 142 Cb -0.11 -0.93 0.08 0.00 1.07 0.00 0.00 42.92 43.03 1q81 s ASP 142 CO 0.04 0.13 0.51 0.54 1.18 0.00 0.00 175.17 177.56 1q81 s VAL 143 N -1.52 -0.36 -0.15 -1.27 0.11 -1.01 -1.14 120.40 115.07 1q81 s VAL 143 Ca 0.25 0.08 -0.07 0.00 -2.93 0.00 0.00 61.98 59.31 1q81 s VAL 143 Cb -0.10 -0.77 -0.04 0.00 -1.53 0.00 0.00 36.38 33.94 1q81 s VAL 143 CO 0.16 0.03 0.10 -1.83 -3.33 0.00 0.00 175.10 170.24 1q81 s GLU 144 N 2.05 3.66 -0.07 1.54 -1.05 -0.69 -1.53 118.70 122.61 1q81 s GLU 144 Ca -0.07 -0.23 0.01 0.00 -0.15 0.00 0.00 54.97 54.54 1q81 s GLU 144 Cb -0.09 -3.20 0.02 0.00 -0.44 0.00 0.00 34.13 30.42 1q81 s GLU 144 CO -0.15 0.56 -0.08 -1.17 0.95 0.00 0.00 175.26 175.37 1q81 s LEU 145 N -0.43 1.39 -0.28 1.83 2.96 -0.30 -1.98 118.68 121.87 1q81 s LEU 145 Ca 0.11 -0.23 0.02 0.00 -0.22 0.00 0.00 54.13 53.81 1q81 s LEU 145 Cb -0.12 -0.68 0.07 0.00 0.50 0.00 0.00 46.19 45.97 1q81 s LEU 145 CO 0.02 -0.04 -0.03 -0.63 -1.32 0.00 0.00 176.35 174.35 1q81 s ILE 146 N 1.03 1.89 0.54 6.68 1.01 0.26 -1.41 121.20 131.20 1q81 s ILE 146 Ca -0.08 -1.69 -0.11 0.00 0.00 0.00 0.00 60.65 58.77 1q81 s ILE 146 Cb -0.14 -2.19 -0.05 0.00 0.01 0.00 0.00 42.46 40.08 1q81 s ILE 146 CO -0.00 -0.27 0.93 -0.76 0.00 0.00 0.00 174.94 174.83 1q81 s LEU 147 N 1.18 3.48 -0.07 2.97 1.43 0.67 -1.21 118.68 127.13 1q81 s LEU 147 Ca -0.01 1.29 -0.16 0.00 -1.03 0.00 0.00 54.13 54.22 1q81 s LEU 147 Cb -0.19 -4.27 0.03 0.00 0.03 0.00 0.00 46.19 41.79 1q81 s LEU 147 CO -0.08 -0.68 0.39 -0.70 0.23 0.00 0.00 176.35 175.51 1q81 s GLU 148 N -4.67 0.64 0.33 1.70 2.12 -0.13 -2.26 118.70 116.42 1q81 s GLU 148 Ca 0.53 0.15 -0.29 0.00 0.36 0.00 0.00 54.97 55.72 1q81 s GLU 148 Cb -0.11 0.29 -0.10 0.00 0.26 0.00 0.00 34.13 34.48 1q81 s GLU 148 CO 0.44 -0.15 1.32 -1.21 -0.54 0.00 0.00 175.26 175.13 1q81 s GLU 149 N -0.72 4.34 0.00 4.30 2.02 -1.07 -1.03 118.70 126.53 1q81 s GLU 149 Ca -0.08 2.24 0.00 0.00 0.02 0.00 0.00 54.97 57.15 1q81 s GLU 149 Cb -0.04 -3.07 0.00 0.00 0.10 0.00 0.00 34.13 31.12 1q81 s GLU 149 CO 0.03 -0.22 0.43 -2.30 0.02 0.00 0.00 175.26 173.22