#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1q86 s ILE 2 N 0.00 2.26 0.11 -0.61 -4.36 -1.26 -5.11 121.20 112.22 1q86 s ILE 2 Ca 0.00 -0.28 0.04 0.00 -0.26 0.00 0.00 60.65 60.16 1q86 s ILE 2 Cb 0.00 -2.98 -0.04 0.00 1.25 0.00 0.00 42.46 40.69 1q86 s ILE 2 CO 0.00 0.00 -0.11 -0.44 0.24 0.00 0.00 174.94 174.63 1q86 s SER 3 N -4.54 1.59 -0.01 4.36 0.01 -1.26 -5.08 113.70 108.77 1q86 s SER 3 Ca 0.61 -0.83 -0.32 0.00 1.31 0.00 0.00 55.95 56.73 1q86 s SER 3 Cb -0.10 -0.01 -0.10 0.00 0.21 0.00 0.00 66.02 66.02 1q86 s SER 3 CO 0.45 -0.24 1.93 -1.22 0.41 0.00 0.00 173.24 174.57 1q86 n TYR 4 N 0.50 2.45 0.93 2.43 4.02 -1.26 -4.82 117.16 121.41 1q86 n TYR 4 Ca -0.16 -0.22 0.13 0.00 -0.01 0.00 0.00 57.90 57.64 1q86 n TYR 4 Cb 0.58 -2.75 0.57 0.00 -0.02 0.00 0.00 39.34 37.72 1q86 n TYR 4 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1q86 n SER 5 N 7.09 0.00 -4.30 7.72 3.41 -1.26 -4.78 113.62 121.50 1q86 n SER 5 Ca 0.21 0.47 -0.28 0.00 -0.26 0.00 0.00 58.87 59.01 1q86 n SER 5 Cb 0.36 -0.49 -0.15 0.00 -0.26 0.00 0.00 64.21 63.68 1q86 n SER 5 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1q86 s VAL 6 N -2.98 1.91 0.31 -3.33 1.01 -1.26 -5.12 120.40 110.94 1q86 s VAL 6 Ca 0.13 -1.26 -0.28 0.00 0.00 0.00 0.00 61.98 60.58 1q86 s VAL 6 Cb 0.17 -1.64 -0.09 0.00 0.00 0.00 0.00 36.38 34.82 1q86 s VAL 6 CO 0.48 0.32 1.01 -1.61 0.00 0.00 0.00 175.10 175.31 1q86 s GLU 7 N -1.12 4.58 -0.04 2.72 2.02 -1.26 -5.05 118.70 120.55 1q86 s GLU 7 Ca 0.10 1.55 0.01 0.00 0.02 0.00 0.00 54.97 56.65 1q86 s GLU 7 Cb -0.09 -2.97 0.02 0.00 0.10 0.00 0.00 34.13 31.18 1q86 s GLU 7 CO 0.02 0.23 -0.04 0.00 0.02 0.00 0.00 175.26 175.48 1q86 s ALA 8 N -1.39 0.57 -0.40 5.21 0.00 -1.26 -5.11 121.76 119.39 1q86 s ALA 8 Ca 0.48 -0.02 -0.29 0.00 0.00 0.00 0.00 51.96 52.13 1q86 s ALA 8 Cb -0.25 -0.36 0.02 0.00 0.00 0.00 0.00 23.12 22.53 1q86 s ALA 8 CO 0.32 -0.00 1.22 0.34 0.00 0.00 0.00 175.76 177.63 1q86 s ASP 9 N 0.81 6.63 0.47 0.00 -1.08 -1.26 -4.92 116.67 117.33 1q86 s ASP 9 Ca -0.10 0.80 0.26 0.00 -0.52 0.00 0.00 52.55 52.99 1q86 s ASP 9 Cb -0.13 -2.54 1.31 0.00 -1.46 0.00 0.00 42.92 40.09 1q86 s ASP 9 CO -0.00 -1.19 1.82 1.55 0.52 0.00 0.00 175.17 177.87 1q86 h PRO 10 N 9.34 0.19 0.00 4.34 0.13 -2.00 -1.49 132.00 142.51 1q86 h PRO 10 Ca -0.24 -0.01 -0.05 0.00 -0.87 0.00 0.00 66.00 64.83 1q86 h PRO 10 Cb 1.08 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 32.16 1q86 h PRO 10 CO 1.08 0.13 -0.22 -0.44 -0.23 0.00 0.00 178.00 178.32 1q86 h ASP 11 N 0.20 0.00 0.00 1.44 3.32 -2.03 -3.27 116.42 116.08 1q86 h ASP 11 Ca 0.52 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.52 1q86 h ASP 11 Cb 1.69 0.00 -0.10 0.00 0.22 0.00 0.00 39.33 41.13 1q86 h ASP 11 CO -0.13 0.22 -0.52 0.35 -1.72 0.00 0.00 179.24 177.43 1q86 n THR 12 N -3.39 0.89 -3.99 0.35 -2.24 -0.79 -5.05 114.28 100.05 1q86 n THR 12 Ca 0.00 -1.45 -0.12 0.00 -2.27 0.00 0.00 64.05 60.21 1q86 n THR 12 Cb 0.42 0.31 -0.13 0.00 -2.10 0.00 0.00 70.33 68.83 1q86 n THR 12 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1q86 s THR 13 N -1.33 0.21 0.07 4.28 2.01 -0.63 -2.39 115.64 117.86 1q86 s THR 13 Ca 0.24 -0.54 0.08 0.00 0.31 0.00 0.00 61.69 61.79 1q86 s THR 13 Cb 0.24 -0.27 -0.03 0.00 0.01 0.00 0.00 72.50 72.46 1q86 s THR 13 CO -0.05 -0.21 -0.22 0.00 -0.69 0.00 0.00 174.62 173.45 1q86 s ALA 14 N -0.75 1.89 0.22 7.40 0.00 0.22 -4.74 121.76 125.99 1q86 s ALA 14 Ca -0.07 -1.18 0.06 0.00 0.00 0.00 0.00 51.96 50.78 1q86 s ALA 14 Cb -0.05 -0.33 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 1q86 s ALA 14 CO -0.00 0.41 -0.10 0.15 0.00 0.00 0.00 175.76 176.22 1q86 s LYS 15 N -1.49 1.34 -0.05 0.00 1.02 -1.26 0.11 119.74 119.40 1q86 s LYS 15 Ca 0.08 -1.62 -0.29 0.00 0.02 0.00 0.00 55.97 54.16 1q86 s LYS 15 Cb -0.09 -0.98 0.10 0.00 -0.52 0.00 0.00 37.83 36.34 1q86 s LYS 15 CO 0.03 0.10 0.87 0.00 -0.92 0.00 0.00 175.35 175.42 1q86 s ALA 16 N -3.10 -1.83 0.09 5.17 0.00 -0.68 -4.60 121.76 116.80 1q86 s ALA 16 Ca 0.24 1.22 -0.16 0.00 0.00 0.00 0.00 51.96 53.26 1q86 s ALA 16 Cb 0.02 0.00 0.03 0.00 0.00 0.00 0.00 23.12 23.17 1q86 s ALA 16 CO 0.07 -0.51 0.37 -1.64 0.00 0.00 0.00 175.76 174.05 1q86 s MET 17 N -2.17 0.98 0.03 0.00 -1.94 -1.26 -1.62 119.30 113.31 1q86 s MET 17 Ca -0.00 -0.62 0.09 0.00 -1.71 0.00 0.00 55.69 53.44 1q86 s MET 17 Cb -0.01 0.43 -0.03 0.00 2.01 0.00 0.00 34.83 37.24 1q86 s MET 17 CO -0.03 -0.36 -0.26 -0.51 -0.01 0.00 0.00 175.02 173.86 1q86 s LEU 18 N -2.52 2.13 -0.06 -0.03 1.43 -0.82 -4.95 118.68 113.86 1q86 s LEU 18 Ca 0.00 -0.54 0.05 0.00 -1.03 0.00 0.00 54.13 52.61 1q86 s LEU 18 Cb 0.01 -1.26 -0.01 0.00 0.03 0.00 0.00 46.19 44.96 1q86 s LEU 18 CO -0.08 0.27 -0.22 -0.13 0.23 0.00 0.00 176.35 176.41 1q86 s ARG 19 N -1.04 2.34 -1.82 1.70 1.81 -1.26 -2.34 118.95 118.34 1q86 s ARG 19 Ca 0.11 -0.78 -0.20 0.00 -1.72 0.00 0.00 55.73 53.13 1q86 s ARG 19 Cb -0.10 -1.95 0.20 0.00 -0.45 0.00 0.00 34.95 32.65 1q86 s ARG 19 CO 0.01 0.29 0.55 0.39 -0.68 0.00 0.00 175.30 175.86 1q86 n GLU 20 N 3.14 -1.06 -2.18 3.54 1.02 -0.70 -4.88 120.64 119.53 1q86 n GLU 20 Ca -0.18 0.17 -0.42 0.00 -0.02 0.00 0.00 57.16 56.70 1q86 n GLU 20 Cb 0.52 -4.64 -0.03 0.00 -0.02 0.00 0.00 31.44 27.28 1q86 n GLU 20 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1q86 s ARG 21 N -7.22 4.32 -0.80 3.49 1.81 0.29 -4.45 118.95 116.39 1q86 s ARG 21 Ca 0.73 2.07 -0.22 0.00 -1.72 0.00 0.00 55.73 56.59 1q86 s ARG 21 Cb -0.42 -3.26 0.09 0.00 -0.45 0.00 0.00 34.95 30.91 1q86 s ARG 21 CO 1.01 -0.44 1.10 -0.65 -0.68 0.00 0.00 175.30 175.65 1q86 s GLN 22 N 1.15 3.35 0.17 3.54 -0.21 -1.26 0.60 119.66 126.99 1q86 s GLN 22 Ca 0.64 -1.15 -0.23 0.00 0.02 0.00 0.00 55.36 54.64 1q86 s GLN 22 Cb -0.37 -4.61 0.06 0.00 1.00 0.00 0.00 33.01 29.10 1q86 s GLN 22 CO 0.30 -1.88 0.68 0.00 -2.12 0.00 0.00 175.29 172.28 1q86 s MET 23 N 3.82 1.34 -0.07 2.91 0.23 -1.18 -5.00 119.30 121.36 1q86 s MET 23 Ca 0.30 -0.58 -0.34 0.00 -1.03 0.00 0.00 55.69 54.03 1q86 s MET 23 Cb -0.10 0.56 -0.12 0.00 -1.53 0.00 0.00 34.83 33.64 1q86 s MET 23 CO 0.01 -0.60 1.86 0.45 -2.03 0.00 0.00 175.02 174.72 1q86 n SER 24 N -0.39 3.42 0.09 -1.18 2.88 -1.26 -4.60 113.62 112.58 1q86 n SER 24 Ca -0.12 0.98 -0.06 0.00 -1.33 0.00 0.00 58.87 58.34 1q86 n SER 24 Cb 0.63 -1.37 0.08 0.00 -0.75 0.00 0.00 64.21 62.80 1q86 n SER 24 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 1q86 h PHE 25 N 8.98 0.29 -0.16 0.66 3.57 -1.95 -2.85 116.94 125.48 1q86 h PHE 25 Ca -0.48 -0.13 -0.12 0.00 3.53 0.00 0.00 57.97 60.77 1q86 h PHE 25 Cb 1.27 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.95 1q86 h PHE 25 CO 0.86 0.84 -0.41 0.87 -2.23 0.00 0.00 178.31 178.23 1q86 h LYS 26 N 0.15 0.37 -0.06 1.11 1.57 -2.01 -2.14 116.57 115.56 1q86 h LYS 26 Ca -0.02 -0.18 -0.13 0.00 -1.87 0.00 0.00 60.65 58.44 1q86 h LYS 26 Cb 1.23 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 1q86 h LYS 26 CO 0.11 0.72 -0.58 0.45 -0.57 0.00 0.00 179.45 179.58 1q86 h HIS 27 N 0.31 0.22 -0.21 -1.35 3.86 -1.92 -3.08 115.15 112.98 1q86 h HIS 27 Ca 0.03 -0.08 -0.10 0.00 -1.16 0.00 0.00 60.37 59.05 1q86 h HIS 27 Cb 0.86 -0.04 -0.00 0.00 1.06 0.00 0.00 27.41 29.29 1q86 h HIS 27 CO 0.02 0.71 -0.27 0.77 0.86 0.00 0.00 177.93 180.02 1q86 h SER 28 N 0.13 0.60 -0.71 2.45 0.02 -1.23 -1.10 113.55 113.71 1q86 h SER 28 Ca -0.00 -0.50 0.11 0.00 -0.84 0.00 0.00 61.79 60.55 1q86 h SER 28 Cb 1.05 -0.17 -0.08 0.00 0.14 0.00 0.00 62.40 63.34 1q86 h SER 28 CO 0.09 0.99 0.31 0.11 -1.14 0.00 0.00 176.83 177.19 1q86 h LYS 29 N 0.23 0.50 0.28 3.45 1.57 -1.38 0.11 116.57 121.33 1q86 h LYS 29 Ca 0.03 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1q86 h LYS 29 Cb 0.84 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 33.04 1q86 h LYS 29 CO 0.06 0.33 -0.13 0.00 -0.57 0.00 0.00 179.45 179.14 1q86 h ALA 30 N 1.47 -0.37 0.71 3.86 0.00 -1.44 -0.75 119.26 122.74 1q86 h ALA 30 Ca 0.37 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.13 1q86 h ALA 30 Cb 0.46 0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1q86 h ALA 30 CO -0.32 -0.66 -0.42 0.82 0.00 0.00 0.00 179.25 178.67 1q86 h ILE 31 N -0.48 0.15 -0.15 0.00 2.04 -0.73 0.19 117.51 118.53 1q86 h ILE 31 Ca -0.04 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.84 1q86 h ILE 31 Cb 0.36 0.15 -0.02 0.00 -0.74 0.00 0.00 36.82 36.57 1q86 h ILE 31 CO 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 178.15 178.08 1q86 h ALA 32 N -0.85 -0.28 -0.86 1.87 0.00 -0.83 0.97 119.26 119.26 1q86 h ALA 32 Ca -0.09 0.01 0.14 0.00 0.00 0.00 0.00 54.91 54.97 1q86 h ALA 32 Cb 0.85 0.93 -0.14 0.00 0.00 0.00 0.00 17.79 19.42 1q86 h ALA 32 CO 0.11 -0.36 -0.33 -2.13 0.00 0.00 0.00 179.25 176.54 1q86 n ARG 33 N -3.41 -0.19 0.00 0.00 0.63 -0.29 -0.78 116.66 112.62 1q86 n ARG 33 Ca -0.00 1.33 -0.01 0.00 -0.92 0.00 0.00 57.85 58.25 1q86 n ARG 33 Cb 0.07 -1.98 0.27 0.00 0.45 0.00 0.00 32.46 31.27 1q86 n ARG 33 CO 0.00 0.00 0.00 1.49 -2.51 0.00 0.00 177.63 176.61 1q86 h GLU 34 N 0.00 0.51 0.00 -0.14 4.57 0.12 -3.21 114.58 116.43 1q86 h GLU 34 Ca 0.31 -0.13 0.00 0.00 -1.18 0.00 0.00 59.36 58.36 1q86 h GLU 34 Cb 0.53 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 29.05 1q86 h GLU 34 CO -0.86 0.59 -0.70 0.44 -1.18 0.00 0.00 179.01 177.30 1q86 n ILE 35 N -4.24 0.05 -1.60 2.32 -5.35 0.11 -4.90 119.36 105.76 1q86 n ILE 35 Ca 0.01 -0.06 -0.37 0.00 -0.27 0.00 0.00 62.75 62.06 1q86 n ILE 35 Cb 0.29 0.36 0.07 0.00 -1.74 0.00 0.00 39.64 38.62 1q86 n ILE 35 CO 0.00 0.00 0.00 1.17 -1.76 0.00 0.00 176.55 175.96 1q86 n LYS 36 N -1.63 0.89 0.00 6.28 4.81 -0.75 -1.80 118.16 125.96 1q86 n LYS 36 Ca 0.04 0.36 0.00 0.00 -0.87 0.00 0.00 58.31 57.84 1q86 n LYS 36 Cb 0.36 -2.39 0.00 0.00 0.02 0.00 0.00 35.03 33.02 1q86 n LYS 36 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1q86 n GLY 37 N 1.01 2.69 3.86 3.14 0.00 -0.56 -4.98 105.19 110.35 1q86 n GLY 37 Ca 0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 1q86 n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1q86 s LYS 38 N 0.00 1.06 -0.13 1.61 1.02 -0.74 -4.59 119.74 117.97 1q86 s LYS 38 Ca 0.00 -0.03 -0.13 0.00 0.02 0.00 0.00 55.97 55.82 1q86 s LYS 38 Cb 0.00 -1.86 -0.05 0.00 -0.52 0.00 0.00 37.83 35.40 1q86 s LYS 38 CO 0.00 -2.19 0.30 0.99 -0.92 0.00 0.00 175.35 173.53 1q86 s THR 39 N -3.56 5.28 0.21 2.17 2.01 -1.26 -0.07 115.64 120.42 1q86 s THR 39 Ca 0.67 0.57 -0.07 0.00 0.31 0.00 0.00 61.69 63.17 1q86 s THR 39 Cb -0.09 -3.62 0.34 0.00 0.01 0.00 0.00 72.50 69.13 1q86 s THR 39 CO 0.52 0.45 1.22 0.00 -0.69 0.00 0.00 174.62 176.12 1q86 n ALA 40 N 3.08 0.16 -0.15 7.40 0.00 -0.06 0.12 120.51 131.07 1q86 n ALA 40 Ca -0.13 0.85 -0.05 0.00 0.00 0.00 0.00 53.44 54.11 1q86 n ALA 40 Cb 0.52 -0.50 0.14 0.00 0.00 0.00 0.00 19.45 19.61 1q86 n ALA 40 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1q86 h GLY 41 N 0.00 0.96 0.92 0.00 0.00 -1.56 -1.22 103.07 102.17 1q86 h GLY 41 Ca 0.36 -0.61 -0.03 0.00 0.00 0.00 0.00 47.33 47.06 1q86 h GLY 41 CO -0.80 0.57 0.10 0.83 0.00 0.00 0.00 176.54 177.24 1q86 h GLU 42 N 0.84 0.54 -0.61 4.80 5.08 0.74 -2.24 114.58 123.72 1q86 h GLU 42 Ca 0.17 -0.12 0.07 0.00 -1.00 0.00 0.00 59.36 58.48 1q86 h GLU 42 Cb 0.40 -0.08 -0.06 0.00 0.50 0.00 0.00 28.75 29.52 1q86 h GLU 42 CO 0.01 0.57 0.30 0.00 -1.00 0.00 0.00 179.01 178.90 1q86 h ALA 43 N 0.94 0.81 0.40 3.43 0.00 -0.06 -0.19 119.26 124.59 1q86 h ALA 43 Ca 0.11 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1q86 h ALA 43 Cb 0.26 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1q86 h ALA 43 CO -0.00 -0.06 -0.19 0.28 0.00 0.00 0.00 179.25 179.27 1q86 h VAL 44 N 0.56 0.61 -0.77 0.00 2.07 -1.01 0.72 116.25 118.43 1q86 h VAL 44 Ca 0.29 -0.08 0.14 0.00 0.82 0.00 0.00 66.70 67.86 1q86 h VAL 44 Cb 0.24 0.66 -0.09 0.00 -1.52 0.00 0.00 31.29 30.58 1q86 h VAL 44 CO -0.22 0.02 0.34 0.44 0.02 0.00 0.00 177.57 178.17 1q86 h ASP 45 N -0.58 0.37 0.51 0.57 3.32 -1.07 -0.07 116.42 119.47 1q86 h ASP 45 Ca -0.05 0.10 -0.02 0.00 0.02 0.00 0.00 57.03 57.07 1q86 h ASP 45 Cb 0.44 0.05 0.00 0.00 0.22 0.00 0.00 39.33 40.04 1q86 h ASP 45 CO 0.09 0.15 -0.27 0.22 -1.72 0.00 0.00 179.24 177.72 1q86 h TYR 46 N 0.51 -0.69 -0.90 4.55 3.20 -0.69 -1.63 116.97 121.31 1q86 h TYR 46 Ca 0.42 -0.01 0.23 0.00 3.14 0.00 0.00 58.73 62.50 1q86 h TYR 46 Cb 0.60 0.24 -0.06 0.00 1.54 0.00 0.00 36.73 39.05 1q86 h TYR 46 CO -0.14 -0.42 0.62 -0.07 -1.64 0.00 0.00 178.16 176.51 1q86 h LEU 47 N -0.71 0.26 -0.63 2.82 3.38 -0.53 0.33 115.31 120.24 1q86 h LEU 47 Ca -0.07 0.03 -0.15 0.00 0.09 0.00 0.00 57.88 57.78 1q86 h LEU 47 Cb 0.55 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 1q86 h LEU 47 CO 0.10 0.10 -0.60 -0.33 0.09 0.00 0.00 178.44 177.79 1q86 h GLU 48 N 0.26 0.28 -0.08 1.13 5.08 -0.84 -1.59 114.58 118.82 1q86 h GLU 48 Ca 0.46 -0.19 -0.10 0.00 -1.00 0.00 0.00 59.36 58.53 1q86 h GLU 48 Cb 1.38 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.65 1q86 h GLU 48 CO -0.13 0.80 -0.42 0.00 -1.00 0.00 0.00 179.01 178.26 1q86 h ALA 49 N 1.16 1.15 0.17 3.43 0.00 0.60 -0.98 119.26 124.79 1q86 h ALA 49 Ca -0.01 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 1q86 h ALA 49 Cb 1.12 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1q86 h ALA 49 CO 0.10 0.58 -0.08 0.28 0.00 0.00 0.00 179.25 180.12 1q86 h VAL 50 N 0.14 0.95 -0.70 0.00 2.07 -0.81 0.15 116.25 118.05 1q86 h VAL 50 Ca 0.01 -0.79 0.14 0.00 0.82 0.00 0.00 66.70 66.89 1q86 h VAL 50 Cb 0.81 1.41 -0.04 0.00 -1.52 0.00 0.00 31.29 31.94 1q86 h VAL 50 CO 0.06 0.18 0.47 0.40 0.02 0.00 0.00 177.57 178.70 1q86 h ILE 51 N -0.63 0.79 -0.01 4.57 2.04 -1.13 0.38 117.51 123.53 1q86 h ILE 51 Ca -0.02 -0.12 -0.18 0.00 1.00 0.00 0.00 64.86 65.54 1q86 h ILE 51 Cb 0.46 0.42 -0.02 0.00 -0.74 0.00 0.00 36.82 36.95 1q86 h ILE 51 CO 0.04 0.06 -0.81 -0.08 0.00 0.00 0.00 178.15 177.36 1q86 h GLU 52 N 0.34 0.13 0.00 2.37 4.57 -0.96 -3.48 114.58 117.56 1q86 h GLU 52 Ca 0.34 -0.14 0.00 0.00 -1.18 0.00 0.00 59.36 58.38 1q86 h GLU 52 Cb 0.85 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.47 1q86 h GLU 52 CO -0.09 0.87 0.00 0.41 -1.18 0.00 0.00 179.01 179.02 1q86 n GLY 53 N 0.75 1.36 0.01 1.92 0.00 0.13 -4.97 105.19 104.39 1q86 n GLY 53 Ca -0.02 -0.25 0.06 0.00 0.00 0.00 0.00 46.02 45.81 1q86 n GLY 53 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1q86 n ASP 54 N 0.52 1.85 -4.07 1.61 8.00 0.28 -4.92 116.55 119.82 1q86 n ASP 54 Ca 0.00 0.00 -0.31 0.00 0.71 0.00 0.00 54.79 55.19 1q86 n ASP 54 Cb 0.09 1.60 -0.16 0.00 -0.02 0.00 0.00 41.12 42.63 1q86 n ASP 54 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 1q86 s GLN 55 N -2.93 2.55 -0.04 -1.24 2.00 -0.96 -4.97 119.66 114.07 1q86 s GLN 55 Ca -0.05 -0.66 -0.15 0.00 -2.00 0.00 0.00 55.36 52.50 1q86 s GLN 55 Cb 0.09 -2.24 -0.05 0.00 0.80 0.00 0.00 33.01 31.61 1q86 s GLN 55 CO 0.57 -0.18 0.40 -1.25 -0.50 0.00 0.00 175.29 174.32 1q86 s PRO 56 N 1.29 3.99 -0.18 1.67 0.04 -1.26 -3.97 135.00 136.58 1q86 s PRO 56 Ca 0.02 0.37 -0.25 0.00 0.04 0.00 0.00 61.00 61.18 1q86 s PRO 56 Cb -0.13 -3.27 -0.01 0.00 0.04 0.00 0.00 34.50 31.12 1q86 s PRO 56 CO -0.09 0.58 0.82 0.08 0.04 0.00 0.00 177.00 178.43 1q86 s VAL 57 N -0.71 4.89 0.10 -0.36 1.01 0.10 -4.83 120.40 120.60 1q86 s VAL 57 Ca 0.23 1.60 -0.31 0.00 0.00 0.00 0.00 61.98 63.50 1q86 s VAL 57 Cb -0.16 -4.12 -0.09 0.00 0.00 0.00 0.00 36.38 32.01 1q86 s VAL 57 CO 0.12 0.02 1.64 -2.84 0.00 0.00 0.00 175.10 174.04 1q86 s PRO 58 N 2.19 4.20 -0.50 2.72 0.02 -1.26 -1.34 135.00 141.03 1q86 s PRO 58 Ca 0.37 2.36 -0.13 0.00 0.02 0.00 0.00 61.00 63.63 1q86 s PRO 58 Cb -0.16 -3.47 0.12 0.00 0.02 0.00 0.00 34.50 31.01 1q86 s PRO 58 CO 0.12 -0.71 0.41 -0.06 -0.33 0.00 0.00 177.00 176.43 1q86 s PHE 59 N 2.21 3.33 -0.15 6.54 2.99 -0.18 -4.85 117.98 127.88 1q86 s PHE 59 Ca 0.73 -1.53 0.17 0.00 0.00 0.00 0.00 56.93 56.31 1q86 s PHE 59 Cb -0.41 -3.58 -0.24 0.00 0.00 0.00 0.00 43.02 38.79 1q86 s PHE 59 CO 0.32 -0.98 0.29 1.63 -0.00 0.00 0.00 175.22 176.48 1q86 n LYS 60 N 5.08 0.67 -0.09 0.44 5.02 -1.26 -4.51 118.16 123.51 1q86 n LYS 60 Ca -0.11 0.07 -0.18 0.00 -2.02 0.00 0.00 58.31 56.06 1q86 n LYS 60 Cb 0.41 -1.61 -0.06 0.00 -0.02 0.00 0.00 35.03 33.75 1q86 n LYS 60 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 1q86 n GLN 61 N -2.80 0.45 -2.65 1.97 7.27 -1.26 -4.72 117.38 115.65 1q86 n GLN 61 Ca -0.26 0.19 -0.43 0.00 0.07 0.00 0.00 57.00 56.58 1q86 n GLN 61 Cb 1.07 -1.27 0.01 0.00 2.41 0.00 0.00 30.24 32.46 1q86 n GLN 61 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1q86 n HIS 62 N -4.09 2.58 -0.01 3.69 8.25 -1.26 -4.66 115.22 119.71 1q86 n HIS 62 Ca -0.33 -2.68 0.03 0.00 -0.26 0.00 0.00 57.72 54.48 1q86 n HIS 62 Cb 0.68 -1.61 0.06 0.00 1.12 0.00 0.00 29.99 30.23 1q86 n HIS 62 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1q86 n ASN 63 N 2.62 2.19 -4.66 0.41 6.94 -1.26 -4.95 115.26 116.54 1q86 n ASN 63 Ca 0.33 -1.82 -0.42 0.00 -0.02 0.00 0.00 54.58 52.65 1q86 n ASN 63 Cb 0.35 -0.08 -0.03 0.00 -2.36 0.00 0.00 39.78 37.66 1q86 n ASN 63 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 1q86 s SER 64 N -0.87 6.50 0.00 0.53 1.04 -1.26 -1.53 113.70 118.11 1q86 s SER 64 Ca 0.09 2.58 0.00 0.00 0.48 0.00 0.00 55.95 59.11 1q86 s SER 64 Cb 0.05 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.64 1q86 s SER 64 CO 0.07 -1.02 0.00 0.61 0.98 0.00 0.00 173.24 173.88 1q86 n GLY 65 N 4.41 1.45 3.72 7.32 0.00 -1.26 -5.02 105.19 115.81 1q86 n GLY 65 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 1q86 n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1q86 s VAL 66 N -2.96 4.43 0.36 1.61 1.01 -0.58 -5.02 120.40 119.26 1q86 s VAL 66 Ca 0.00 1.84 -0.25 0.00 0.00 0.00 0.00 61.98 63.57 1q86 s VAL 66 Cb 0.00 -4.18 -0.09 0.00 0.00 0.00 0.00 36.38 32.11 1q86 s VAL 66 CO 0.00 0.20 1.05 -0.83 0.00 0.00 0.00 175.10 175.51 1q86 s GLY 67 N 0.65 2.82 0.58 4.51 0.00 -1.26 -4.79 107.32 109.83 1q86 s GLY 67 Ca 0.52 0.72 -0.19 0.00 0.00 0.00 0.00 44.72 45.77 1q86 s GLY 67 CO 0.30 1.19 1.22 0.30 0.00 0.00 0.00 173.10 176.11 1q86 s HIS 68 N -1.54 2.40 -0.14 1.90 0.09 -1.26 -3.61 115.29 113.13 1q86 s HIS 68 Ca 0.54 1.50 0.02 0.00 -0.00 0.00 0.00 55.06 57.12 1q86 s HIS 68 Cb -0.24 -3.51 0.02 0.00 -0.00 0.00 0.00 32.58 28.85 1q86 s HIS 68 CO 0.30 -2.25 -0.18 0.15 -0.00 0.00 0.00 174.74 172.76 1q86 s LYS 69 N -3.25 2.62 0.25 1.40 -0.14 0.20 -4.87 119.74 115.94 1q86 s LYS 69 Ca 0.76 -0.70 -0.04 0.00 -1.36 0.00 0.00 55.97 54.63 1q86 s LYS 69 Cb -0.31 -2.21 0.39 0.00 -1.68 0.00 0.00 37.83 34.01 1q86 s LYS 69 CO 0.34 -0.10 1.83 0.66 -0.76 0.00 0.00 175.35 177.33 1q86 h SER 70 N 7.58 0.77 0.49 2.83 4.64 -1.96 -2.10 113.55 125.80 1q86 h SER 70 Ca -0.35 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.00 1q86 h SER 70 Cb 1.17 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 1q86 h SER 70 CO 0.54 0.46 0.00 0.11 -0.87 0.00 0.00 176.83 177.07 1q86 h LYS 71 N 0.89 0.00 -6.63 4.77 1.57 -1.96 -3.43 116.57 111.79 1q86 h LYS 71 Ca 0.40 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 58.65 1q86 h LYS 71 Cb 0.29 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.62 1q86 h LYS 71 CO -0.22 0.00 0.60 0.08 -0.57 0.00 0.00 179.45 179.35 1q86 s VAL 72 N -3.61 3.49 -0.17 0.50 1.01 -0.79 -4.98 120.40 115.84 1q86 s VAL 72 Ca 0.00 1.20 -0.00 0.00 0.00 0.00 0.00 61.98 63.18 1q86 s VAL 72 Cb 0.09 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.71 1q86 s VAL 72 CO 0.38 0.17 -0.15 -0.62 0.00 0.00 0.00 175.10 174.88 1q86 s ASP 73 N 0.41 3.64 0.00 3.32 2.15 -1.26 -4.47 116.67 120.46 1q86 s ASP 73 Ca 0.56 -0.50 0.00 0.00 0.43 0.00 0.00 52.55 53.04 1q86 s ASP 73 Cb -0.34 -1.57 0.00 0.00 -0.30 0.00 0.00 42.92 40.71 1q86 s ASP 73 CO 0.36 0.05 0.00 0.61 -0.17 0.00 0.00 175.17 176.02 1q86 n GLY 74 N 4.29 1.13 3.42 2.66 0.00 -1.26 -4.99 105.19 110.44 1q86 n GLY 74 Ca -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.66 1q86 n GLY 74 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 1q86 s TRP 75 N -2.43 1.34 0.00 1.61 -0.11 -1.26 -5.12 118.94 112.97 1q86 s TRP 75 Ca 0.00 -1.45 0.00 0.00 1.22 0.00 0.00 56.10 55.87 1q86 s TRP 75 Cb 0.00 -0.30 0.00 0.00 -1.50 0.00 0.00 33.47 31.67 1q86 s TRP 75 CO 0.00 -1.07 0.00 -0.40 -4.62 0.00 0.00 176.95 170.86 1q86 n ASP 76 N -1.56 0.04 -4.78 5.86 5.68 -1.26 -4.73 116.55 115.79 1q86 n ASP 76 Ca 0.03 0.00 -0.38 0.00 -0.50 0.00 0.00 54.79 53.94 1q86 n ASP 76 Cb 0.62 0.00 -0.06 0.00 -1.14 0.00 0.00 41.12 40.54 1q86 n ASP 76 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1q86 s ALA 77 N -2.00 3.40 0.18 2.12 0.00 -1.26 0.60 121.76 124.79 1q86 s ALA 77 Ca 0.00 0.36 -0.24 0.00 0.00 0.00 0.00 51.96 52.08 1q86 s ALA 77 Cb 0.00 -2.97 0.05 0.00 0.00 0.00 0.00 23.12 20.20 1q86 s ALA 77 CO 0.00 0.28 0.85 0.20 0.00 0.00 0.00 175.76 177.09 1q86 s GLY 78 N -1.33 -0.25 0.19 0.00 0.00 -1.24 -1.01 107.32 103.68 1q86 s GLY 78 Ca 0.40 0.12 -0.02 0.00 0.00 0.00 0.00 44.72 45.22 1q86 s GLY 78 CO 0.25 0.02 0.27 0.54 0.00 0.00 0.00 173.10 174.19 1q86 n ARG 79 N -0.44 0.39 -3.31 2.90 1.74 -0.45 -4.76 116.66 112.74 1q86 n ARG 79 Ca -0.07 -1.45 -0.26 0.00 -0.77 0.00 0.00 57.85 55.30 1q86 n ARG 79 Cb 0.61 1.43 -0.07 0.00 -1.02 0.00 0.00 32.46 33.41 1q86 n ARG 79 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1q86 n TYR 80 N -0.30 3.15 -1.68 -1.55 4.02 -1.26 0.01 117.16 119.54 1q86 n TYR 80 Ca -0.00 -4.05 -0.16 0.00 -0.01 0.00 0.00 57.90 53.67 1q86 n TYR 80 Cb 0.31 -0.52 -0.07 0.00 -0.02 0.00 0.00 39.34 39.04 1q86 n TYR 80 CO 0.00 0.00 0.00 -2.14 -1.01 0.00 0.00 176.86 173.71 1q86 s PRO 81 N -2.48 1.71 0.14 -0.72 0.02 -1.26 -4.79 135.00 127.61 1q86 s PRO 81 Ca 0.41 0.10 -0.11 0.00 0.02 0.00 0.00 61.00 61.42 1q86 s PRO 81 Cb 0.18 -4.89 -0.06 0.00 0.02 0.00 0.00 34.50 29.75 1q86 s PRO 81 CO -0.04 -4.47 1.45 1.05 -0.33 0.00 0.00 177.00 174.66 1q86 h GLU 82 N 12.10 0.93 0.35 5.54 4.11 -1.92 -1.70 114.58 133.99 1q86 h GLU 82 Ca 0.03 -0.52 -0.02 0.00 0.07 0.00 0.00 59.36 58.92 1q86 h GLU 82 Cb 1.00 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.28 1q86 h GLU 82 CO 1.05 1.17 -0.17 -0.22 0.07 0.00 0.00 179.01 180.91 1q86 h LYS 83 N 0.74 -0.45 -0.91 1.06 3.64 -2.00 0.04 116.57 118.69 1q86 h LYS 83 Ca 0.05 0.03 0.24 0.00 -1.27 0.00 0.00 60.65 59.70 1q86 h LYS 83 Cb 1.03 0.10 -0.13 0.00 -0.41 0.00 0.00 32.23 32.83 1q86 h LYS 83 CO 0.10 -0.30 0.39 0.00 -2.27 0.00 0.00 179.45 177.37 1q86 h ALA 84 N -1.78 1.50 -0.89 5.00 0.00 -1.93 0.23 119.26 121.38 1q86 h ALA 84 Ca -0.05 0.18 0.04 0.00 0.00 0.00 0.00 54.91 55.08 1q86 h ALA 84 Cb 0.36 0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.28 1q86 h ALA 84 CO 0.08 -0.40 0.58 0.77 0.00 0.00 0.00 179.25 180.27 1q86 h SER 85 N 0.35 0.96 -0.47 0.00 0.02 -1.06 -1.61 113.55 111.74 1q86 h SER 85 Ca 0.59 -0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 61.46 1q86 h SER 85 Cb 1.18 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 63.48 1q86 h SER 85 CO -0.57 0.65 0.04 0.11 -1.14 0.00 0.00 176.83 175.93 1q86 h LYS 86 N 1.12 0.87 0.00 3.45 1.57 0.15 -1.36 116.57 122.37 1q86 h LYS 86 Ca 0.36 -0.23 -0.07 0.00 -1.87 0.00 0.00 60.65 58.84 1q86 h LYS 86 Cb 0.02 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.21 1q86 h LYS 86 CO -0.12 0.84 -0.34 0.00 -0.57 0.00 0.00 179.45 179.26 1q86 h ALA 87 N 1.22 1.43 0.00 3.86 0.00 -0.49 -2.08 119.26 123.21 1q86 h ALA 87 Ca 0.16 -0.31 -0.17 0.00 0.00 0.00 0.00 54.91 54.60 1q86 h ALA 87 Cb 0.43 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1q86 h ALA 87 CO 0.02 0.42 -0.81 0.74 0.00 0.00 0.00 179.25 179.62 1q86 h PHE 88 N 0.00 0.00 0.00 0.00 -1.00 -0.68 -1.52 116.94 113.74 1q86 h PHE 88 Ca -0.00 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 60.77 1q86 h PHE 88 Cb 0.60 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 40.16 1q86 h PHE 88 CO 0.00 0.81 -0.02 -0.07 -1.61 0.00 0.00 178.31 177.42 1q86 h LEU 89 N 0.00 0.00 0.14 1.54 3.38 -0.60 0.20 115.31 119.97 1q86 h LEU 89 Ca -0.01 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.75 1q86 h LEU 89 Cb 1.45 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.21 1q86 h LEU 89 CO 0.11 0.02 -1.01 0.44 0.09 0.00 0.00 178.44 178.09 1q86 h ASP 90 N 0.00 0.45 -0.96 -0.43 5.19 -1.11 -1.35 116.42 118.21 1q86 h ASP 90 Ca -0.00 -0.92 0.01 0.00 -0.62 0.00 0.00 57.03 55.50 1q86 h ASP 90 Cb 0.51 -0.15 -0.05 0.00 0.18 0.00 0.00 39.33 39.83 1q86 h ASP 90 CO 0.00 1.47 0.63 0.25 -3.12 0.00 0.00 179.24 178.47 1q86 h LEU 91 N -0.34 1.10 -0.29 1.55 5.85 -0.67 -1.89 115.31 120.61 1q86 h LEU 91 Ca -0.19 -0.03 -0.18 0.00 0.84 0.00 0.00 57.88 58.31 1q86 h LEU 91 Cb 1.69 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 42.42 1q86 h LEU 91 CO 0.13 0.80 -0.86 -0.07 -0.34 0.00 0.00 178.44 178.10 1q86 h LEU 92 N 1.30 0.02 -1.31 2.25 3.38 -0.69 -0.74 115.31 119.51 1q86 h LEU 92 Ca 0.35 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 58.23 1q86 h LEU 92 Cb -0.15 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1q86 h LEU 92 CO -0.08 0.87 -0.34 -0.08 0.09 0.00 0.00 178.44 178.90 1q86 h GLU 93 N 0.01 0.00 0.00 1.13 4.81 -0.79 -1.07 114.58 118.67 1q86 h GLU 93 Ca -0.01 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.19 1q86 h GLU 93 Cb 1.51 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.89 1q86 h GLU 93 CO 0.11 0.34 -0.16 -0.97 -0.73 0.00 0.00 179.01 177.61 1q86 h ASN 94 N 0.00 0.00 -0.31 1.04 -1.24 -1.24 -2.46 115.58 111.36 1q86 h ASN 94 Ca -0.00 -0.80 0.07 0.00 0.71 0.00 0.00 56.30 56.28 1q86 h ASN 94 Cb 0.62 0.00 -0.07 0.00 0.73 0.00 0.00 38.32 39.60 1q86 h ASN 94 CO 0.04 0.99 -0.13 0.00 -1.29 0.00 0.00 177.43 177.05 1q86 h ALA 95 N -0.20 0.14 -0.10 1.57 0.00 -1.07 0.27 119.26 119.85 1q86 h ALA 95 Ca -0.04 0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1q86 h ALA 95 Cb 0.90 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 1q86 h ALA 95 CO -0.02 -0.51 -0.24 0.28 0.00 0.00 0.00 179.25 178.75 1q86 h VAL 96 N -0.07 1.22 -0.11 0.00 2.07 -1.34 -0.50 116.25 117.52 1q86 h VAL 96 Ca 0.16 -1.03 -0.02 0.00 0.82 0.00 0.00 66.70 66.63 1q86 h VAL 96 Cb 0.31 1.41 -0.00 0.00 -1.52 0.00 0.00 31.29 31.49 1q86 h VAL 96 CO -0.36 0.31 0.00 1.23 0.02 0.00 0.00 177.57 178.77 1q86 h GLY 97 N 0.90 0.21 1.13 2.17 0.00 -0.52 -1.71 103.07 105.26 1q86 h GLY 97 Ca 0.03 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 47.18 1q86 h GLY 97 CO 0.04 0.14 0.41 3.43 0.00 0.00 0.00 176.54 180.56 1q86 h ASN 98 N -0.07 1.02 -0.35 0.19 -0.26 -0.34 -2.32 115.58 113.45 1q86 h ASN 98 Ca 0.03 -0.10 0.05 0.00 -0.56 0.00 0.00 56.30 55.72 1q86 h ASN 98 Cb 0.35 -0.26 -0.04 0.00 -1.06 0.00 0.00 38.32 37.30 1q86 h ASN 98 CO 0.01 0.84 0.09 0.00 -1.06 0.00 0.00 177.43 177.30 1q86 h ALA 99 N 1.32 0.38 -0.47 -0.83 0.00 -0.83 -2.61 119.26 116.22 1q86 h ALA 99 Ca 0.28 0.06 -0.10 0.00 0.00 0.00 0.00 54.91 55.15 1q86 h ALA 99 Cb 0.07 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1q86 h ALA 99 CO -0.04 -0.31 -0.08 -0.44 0.00 0.00 0.00 179.25 178.37 1q86 h ASP 100 N 0.22 0.89 0.05 0.00 3.32 -1.03 -1.63 116.42 118.24 1q86 h ASP 100 Ca 0.16 -0.35 0.00 0.00 0.02 0.00 0.00 57.03 56.87 1q86 h ASP 100 Cb 0.17 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.48 1q86 h ASP 100 CO -0.20 1.03 0.00 1.57 -1.72 0.00 0.00 179.24 179.92 1q86 n HIS 101 N -4.26 0.00 0.18 4.55 -0.00 -0.90 -1.03 115.22 113.75 1q86 n HIS 101 Ca 0.00 0.00 0.04 0.00 0.46 0.00 0.00 57.72 58.22 1q86 n HIS 101 Cb 0.37 -0.06 0.06 0.00 -0.12 0.00 0.00 29.99 30.24 1q86 n HIS 101 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 1q86 n GLN 102 N -1.06 1.06 -0.10 1.57 6.02 -0.89 -4.98 117.38 119.00 1q86 n GLN 102 Ca 0.08 -1.29 0.00 0.00 -0.01 0.00 0.00 57.00 55.78 1q86 n GLN 102 Cb 0.05 -1.17 0.00 0.00 1.02 0.00 0.00 30.24 30.14 1q86 n GLN 102 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1q86 n GLY 103 N 0.38 0.63 3.96 1.08 0.00 -0.20 -5.07 105.19 105.97 1q86 n GLY 103 Ca 0.06 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.80 1q86 n GLY 103 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1q86 s PHE 104 N -2.31 1.49 -0.84 1.61 0.40 -0.66 -4.99 117.98 112.67 1q86 s PHE 104 Ca 0.00 0.07 -0.09 0.00 -0.60 0.00 0.00 56.93 56.31 1q86 s PHE 104 Cb 0.00 -3.74 0.22 0.00 0.51 0.00 0.00 43.02 40.01 1q86 s PHE 104 CO 0.00 -2.37 0.75 0.34 0.70 0.00 0.00 175.22 174.65 1q86 s ASP 105 N -4.86 6.38 0.09 1.36 2.15 -1.26 -4.22 116.67 116.31 1q86 s ASP 105 Ca 0.72 -3.06 -0.18 0.00 0.43 0.00 0.00 52.55 50.45 1q86 s ASP 105 Cb -0.04 -2.08 -0.05 0.00 -0.30 0.00 0.00 42.92 40.46 1q86 s ASP 105 CO 0.50 -0.41 1.32 1.23 -0.17 0.00 0.00 175.17 177.64 1q86 h GLY 106 N 7.11 -1.59 0.30 2.66 0.00 -1.84 -2.30 103.07 107.42 1q86 h GLY 106 Ca 0.10 0.92 0.17 0.00 0.00 0.00 0.00 47.33 48.52 1q86 h GLY 106 CO 0.80 -0.40 0.61 0.83 0.00 0.00 0.00 176.54 178.38 1q86 h GLU 107 N -0.04 0.74 -0.02 4.80 5.08 -1.93 -1.04 114.58 122.16 1q86 h GLU 107 Ca 0.08 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1q86 h GLU 107 Cb 0.26 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.34 1q86 h GLU 107 CO -0.51 0.49 0.00 0.00 -1.00 0.00 0.00 179.01 177.99 1q86 n ALA 108 N -2.38 2.60 -1.95 3.43 0.00 -0.88 -1.54 120.51 119.78 1q86 n ALA 108 Ca 0.21 -0.16 -0.32 0.00 0.00 0.00 0.00 53.44 53.16 1q86 n ALA 108 Cb 0.52 -1.27 -0.05 0.00 0.00 0.00 0.00 19.45 18.65 1q86 n ALA 108 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1q86 s MET 109 N -1.97 4.05 -0.01 0.00 -1.94 -0.40 -4.62 119.30 114.41 1q86 s MET 109 Ca 0.28 0.88 -0.15 0.00 -1.71 0.00 0.00 55.69 54.99 1q86 s MET 109 Cb 0.13 -2.26 -0.06 0.00 2.01 0.00 0.00 34.83 34.66 1q86 s MET 109 CO 0.21 -0.04 0.43 0.99 -0.01 0.00 0.00 175.02 176.60 1q86 s THR 110 N -2.27 5.03 -0.98 2.05 2.01 -0.21 -0.88 115.64 120.40 1q86 s THR 110 Ca 0.58 0.87 -0.23 0.00 0.31 0.00 0.00 61.69 63.22 1q86 s THR 110 Cb -0.10 -3.74 0.02 0.00 0.01 0.00 0.00 72.50 68.70 1q86 s THR 110 CO 0.21 0.55 1.62 -0.63 -0.69 0.00 0.00 174.62 175.67 1q86 s ILE 111 N -0.86 3.76 0.18 1.82 1.01 0.90 -0.96 121.20 127.05 1q86 s ILE 111 Ca 0.24 -0.63 -0.08 0.00 0.00 0.00 0.00 60.65 60.17 1q86 s ILE 111 Cb -0.17 -4.71 0.04 0.00 0.01 0.00 0.00 42.46 37.63 1q86 s ILE 111 CO 0.13 -1.61 1.60 0.50 0.00 0.00 0.00 174.94 175.56 1q86 h LYS 112 N 10.29 0.99 -2.90 2.79 3.64 -1.27 -1.48 116.57 128.62 1q86 h LYS 112 Ca 0.17 -0.38 -0.14 0.00 -1.27 0.00 0.00 60.65 59.03 1q86 h LYS 112 Cb 1.01 -0.06 -0.25 0.00 -0.41 0.00 0.00 32.23 32.52 1q86 h LYS 112 CO 1.36 1.05 -0.33 -1.58 -2.27 0.00 0.00 179.45 177.68 1q86 s HIS 113 N -4.79 -0.38 -0.26 1.91 5.04 -1.05 -4.82 115.29 110.93 1q86 s HIS 113 Ca -0.11 0.93 -0.12 0.00 -1.54 0.00 0.00 55.06 54.22 1q86 s HIS 113 Cb 0.13 0.13 0.09 0.00 0.04 0.00 0.00 32.58 32.97 1q86 s HIS 113 CO 0.86 -0.19 0.60 0.54 -2.34 0.00 0.00 174.74 174.21 1q86 s VAL 114 N 0.30 -0.37 -0.12 0.89 0.11 -1.26 0.16 120.40 120.12 1q86 s VAL 114 Ca -0.01 0.04 -0.18 0.00 -2.93 0.00 0.00 61.98 58.89 1q86 s VAL 114 Cb -0.03 -0.89 0.04 0.00 -1.53 0.00 0.00 36.38 33.97 1q86 s VAL 114 CO -0.01 0.01 0.47 0.00 -3.33 0.00 0.00 175.10 172.24 1q86 s ALA 115 N 2.08 -1.17 0.01 1.54 0.00 -0.91 -4.75 121.76 118.57 1q86 s ALA 115 Ca -0.08 1.10 -0.00 0.00 0.00 0.00 0.00 51.96 52.98 1q86 s ALA 115 Cb -0.08 -0.47 -0.04 0.00 0.00 0.00 0.00 23.12 22.53 1q86 s ALA 115 CO -0.18 -0.25 0.11 0.00 0.00 0.00 0.00 175.76 175.44 1q86 s ALA 116 N -0.33 3.67 -0.03 0.00 0.00 -1.26 -1.52 121.76 122.29 1q86 s ALA 116 Ca -0.05 -0.87 -0.00 0.00 0.00 0.00 0.00 51.96 51.04 1q86 s ALA 116 Cb -0.03 -1.63 0.03 0.00 0.00 0.00 0.00 23.12 21.48 1q86 s ALA 116 CO 0.03 0.72 0.02 -1.01 0.00 0.00 0.00 175.76 175.52 1q86 s HIS 117 N -1.26 0.20 -0.23 0.00 3.76 -0.28 -4.95 115.29 112.53 1q86 s HIS 117 Ca 0.25 0.08 -0.29 0.00 -0.15 0.00 0.00 55.06 54.95 1q86 s HIS 117 Cb -0.12 -0.40 -0.01 0.00 1.11 0.00 0.00 32.58 33.16 1q86 s HIS 117 CO 0.17 -0.15 1.27 0.21 -0.85 0.00 0.00 174.74 175.39 1q86 s LYS 118 N 1.37 4.08 0.00 1.40 2.20 -1.26 -1.47 119.74 126.06 1q86 s LYS 118 Ca -0.05 1.45 0.22 0.00 -0.36 0.00 0.00 55.97 57.23 1q86 s LYS 118 Cb -0.13 -3.81 -0.09 0.00 -1.51 0.00 0.00 37.83 32.29 1q86 s LYS 118 CO -0.03 -0.90 0.98 0.28 -0.36 0.00 0.00 175.35 175.32 1q86 n VAL 119 N 5.77 0.01 -3.86 4.02 0.31 0.45 -4.97 118.33 120.06 1q86 n VAL 119 Ca 0.14 -0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 1q86 n VAL 119 Cb 0.46 0.76 0.00 0.00 -0.91 0.00 0.00 33.84 34.15 1q86 n VAL 119 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1q86 n GLY 120 N 1.48 -1.26 2.85 2.92 0.00 -1.17 -4.96 105.19 105.04 1q86 n GLY 120 Ca 0.04 -1.15 -0.13 0.00 0.00 0.00 0.00 46.02 44.77 1q86 n GLY 120 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1q86 s GLU 121 N -1.72 0.05 -0.41 1.61 2.02 -1.26 -0.55 118.70 118.45 1q86 s GLU 121 Ca 0.00 0.04 -0.25 0.00 0.02 0.00 0.00 54.97 54.78 1q86 s GLU 121 Cb 0.00 -0.14 0.02 0.00 0.10 0.00 0.00 34.13 34.11 1q86 s GLU 121 CO 0.00 -0.04 0.89 -1.14 0.02 0.00 0.00 175.26 174.99 1q86 s GLN 122 N 0.35 3.69 0.30 1.61 0.74 0.24 -4.89 119.66 121.70 1q86 s GLN 122 Ca -0.03 0.34 -0.29 0.00 0.05 0.00 0.00 55.36 55.43 1q86 s GLN 122 Cb -0.05 -3.86 -0.10 0.00 1.10 0.00 0.00 33.01 30.11 1q86 s GLN 122 CO -0.01 -1.04 1.17 -0.65 -0.55 0.00 0.00 175.29 174.21 1q86 s GLN 123 N 3.50 4.53 0.21 1.67 -0.21 -1.26 -1.61 119.66 126.49 1q86 s GLN 123 Ca 0.36 1.93 0.02 0.00 0.02 0.00 0.00 55.36 57.69 1q86 s GLN 123 Cb -0.11 -3.13 -0.05 0.00 1.00 0.00 0.00 33.01 30.72 1q86 s GLN 123 CO 0.21 0.07 0.04 0.20 -2.12 0.00 0.00 175.29 173.69 1q86 s GLY 124 N -0.77 1.45 -0.03 3.09 0.00 -1.13 -4.91 107.32 105.02 1q86 s GLY 124 Ca 0.46 -1.71 -0.01 0.00 0.00 0.00 0.00 44.72 43.46 1q86 s GLY 124 CO 0.45 -1.57 0.05 -1.60 0.00 0.00 0.00 173.10 170.42 1q86 s ARG 125 N -3.95 -0.05 -0.23 2.90 6.06 -1.26 -1.20 118.95 121.22 1q86 s ARG 125 Ca 0.30 0.26 -0.04 0.00 -2.50 0.00 0.00 55.73 53.74 1q86 s ARG 125 Cb 0.07 -0.33 -0.01 0.00 0.06 0.00 0.00 34.95 34.74 1q86 s ARG 125 CO 0.08 -0.22 -0.02 0.21 -2.50 0.00 0.00 175.30 172.84 1q86 s LYS 126 N 1.44 3.38 0.52 5.12 2.47 0.91 -4.83 119.74 128.74 1q86 s LYS 126 Ca -0.05 -0.63 -0.22 0.00 -1.56 0.00 0.00 55.97 53.51 1q86 s LYS 126 Cb -0.13 -3.06 -0.05 0.00 -1.46 0.00 0.00 37.83 33.13 1q86 s LYS 126 CO -0.03 -0.22 1.33 -2.14 0.16 0.00 0.00 175.35 174.45 1q86 s PRO 127 N 1.49 3.29 0.44 4.03 0.02 -1.26 -1.63 135.00 141.37 1q86 s PRO 127 Ca 0.06 2.17 0.03 0.00 0.02 0.00 0.00 61.00 63.28 1q86 s PRO 127 Cb -0.15 -2.31 -0.01 0.00 0.02 0.00 0.00 34.50 32.05 1q86 s PRO 127 CO -0.02 -1.05 0.11 0.54 -0.33 0.00 0.00 177.00 176.24 1q86 n ARG 128 N -0.87 0.63 -1.42 5.54 5.12 0.25 -4.86 116.66 121.04 1q86 n ARG 128 Ca 0.09 -3.54 -0.30 0.00 -1.93 0.00 0.00 57.85 52.18 1q86 n ARG 128 Cb 0.45 1.66 0.09 0.00 -1.16 0.00 0.00 32.46 33.51 1q86 n ARG 128 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1q86 s ALA 129 N -3.05 2.18 -1.21 7.54 0.00 -1.26 -3.85 121.76 122.12 1q86 s ALA 129 Ca 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 51.96 52.09 1q86 s ALA 129 Cb 0.01 -3.17 0.00 0.00 0.00 0.00 0.00 23.12 19.96 1q86 s ALA 129 CO 0.11 -1.77 0.00 -1.33 0.00 0.00 0.00 175.76 172.77 1q86 n MET 130 N -3.49 -0.99 -1.34 0.00 2.81 -1.26 -3.16 117.12 109.69 1q86 n MET 130 Ca 0.07 0.75 -0.12 0.00 -1.81 0.00 0.00 57.70 56.59 1q86 n MET 130 Cb 0.55 -4.91 -0.05 0.00 -0.71 0.00 0.00 33.22 28.10 1q86 n MET 130 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1q86 n GLY 131 N -1.14 1.29 3.68 3.03 0.00 -1.25 -5.02 105.19 105.77 1q86 n GLY 131 Ca -0.15 -0.48 -0.23 0.00 0.00 0.00 0.00 46.02 45.16 1q86 n GLY 131 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1q86 s ARG 132 N -3.00 2.41 0.07 1.61 3.52 -1.19 -4.99 118.95 117.38 1q86 s ARG 132 Ca 0.00 -1.30 0.03 0.00 -0.13 0.00 0.00 55.73 54.33 1q86 s ARG 132 Cb 0.00 -2.26 -0.03 0.00 -1.56 0.00 0.00 34.95 31.10 1q86 s ARG 132 CO 0.00 0.39 -0.10 0.00 -0.81 0.00 0.00 175.30 174.78 1q86 s ALA 133 N -2.18 0.92 0.18 6.12 0.00 -1.26 0.86 121.76 126.41 1q86 s ALA 133 Ca 0.31 -0.99 0.01 0.00 0.00 0.00 0.00 51.96 51.29 1q86 s ALA 133 Cb -0.07 0.00 -0.05 0.00 0.00 0.00 0.00 23.12 23.01 1q86 s ALA 133 CO 0.20 0.02 0.03 -1.54 0.00 0.00 0.00 175.76 174.48 1q86 s SER 134 N -1.95 0.99 0.49 0.00 1.04 -0.65 -4.92 113.70 108.71 1q86 s SER 134 Ca -0.02 -1.23 -0.24 0.00 0.48 0.00 0.00 55.95 54.95 1q86 s SER 134 Cb -0.07 0.17 -0.07 0.00 0.10 0.00 0.00 66.02 66.15 1q86 s SER 134 CO 0.01 -0.64 1.40 0.00 0.98 0.00 0.00 173.24 174.99 1q86 s ALA 135 N -3.77 3.07 -0.43 5.32 0.00 -1.26 -0.06 121.76 124.62 1q86 s ALA 135 Ca 0.27 1.41 0.07 0.00 0.00 0.00 0.00 51.96 53.71 1q86 s ALA 135 Cb 0.07 -3.58 0.24 0.00 0.00 0.00 0.00 23.12 19.85 1q86 s ALA 135 CO 0.06 -1.27 0.65 1.87 0.00 0.00 0.00 175.76 177.07 1q86 n TRP 136 N -0.54 -1.60 -3.03 0.00 -0.00 -0.34 -4.61 117.44 107.33 1q86 n TRP 136 Ca 0.07 -2.82 -0.21 0.00 -0.00 0.00 0.00 57.50 54.54 1q86 n TRP 136 Cb 0.43 0.44 0.01 0.00 -0.00 0.00 0.00 31.31 32.19 1q86 n TRP 136 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 177.69 176.89 1q86 s ASN 137 N -1.26 5.75 -0.13 5.87 0.01 -1.26 -2.84 114.94 121.09 1q86 s ASN 137 Ca 0.34 0.09 0.03 0.00 -0.71 0.00 0.00 52.86 52.60 1q86 s ASN 137 Cb 0.18 -1.30 0.01 0.00 0.41 0.00 0.00 41.25 40.55 1q86 s ASN 137 CO -0.16 -0.73 -0.22 -0.44 -1.51 0.00 0.00 177.10 174.04 1q86 s SER 138 N -4.25 3.06 0.48 -1.22 0.01 -0.63 -4.93 113.70 106.22 1q86 s SER 138 Ca 0.50 -0.59 -0.22 0.00 1.31 0.00 0.00 55.95 56.95 1q86 s SER 138 Cb -0.10 -1.41 -0.07 0.00 0.21 0.00 0.00 66.02 64.65 1q86 s SER 138 CO 0.36 0.09 1.15 -2.84 0.41 0.00 0.00 173.24 172.41 1q86 s PRO 139 N 0.75 3.64 -0.19 12.44 0.02 -1.26 -0.59 135.00 149.80 1q86 s PRO 139 Ca -0.09 1.72 0.00 0.00 0.02 0.00 0.00 61.00 62.66 1q86 s PRO 139 Cb -0.16 -2.28 0.02 0.00 0.02 0.00 0.00 34.50 32.10 1q86 s PRO 139 CO -0.00 -0.64 -0.18 -0.65 -0.33 0.00 0.00 177.00 175.20 1q86 s GLN 140 N -2.88 3.01 0.03 5.54 -0.21 0.29 -3.08 119.66 122.36 1q86 s GLN 140 Ca 0.66 -0.83 0.06 0.00 0.02 0.00 0.00 55.36 55.28 1q86 s GLN 140 Cb -0.27 -2.64 -0.03 0.00 1.00 0.00 0.00 33.01 31.07 1q86 s GLN 140 CO 0.32 -0.22 -0.14 0.08 -2.12 0.00 0.00 175.29 173.21 1q86 s VAL 141 N 1.31 3.10 0.20 1.09 1.01 0.20 -0.41 120.40 126.89 1q86 s VAL 141 Ca 0.05 -1.06 0.11 0.00 0.00 0.00 0.00 61.98 61.08 1q86 s VAL 141 Cb -0.13 -2.33 -0.04 0.00 0.00 0.00 0.00 36.38 33.87 1q86 s VAL 141 CO -0.12 0.34 -0.18 -1.81 0.00 0.00 0.00 175.10 173.34 1q86 s ASP 142 N -1.47 3.75 -0.24 3.32 1.11 -0.54 0.11 116.67 122.70 1q86 s ASP 142 Ca 0.16 -0.79 -0.15 0.00 0.18 0.00 0.00 52.55 51.95 1q86 s ASP 142 Cb -0.11 -0.43 0.07 0.00 1.07 0.00 0.00 42.92 43.53 1q86 s ASP 142 CO 0.06 0.10 0.60 0.54 1.18 0.00 0.00 175.17 177.65 1q86 s VAL 143 N -1.80 -0.01 0.09 -1.27 0.11 -0.99 -1.12 120.40 115.41 1q86 s VAL 143 Ca 0.23 0.03 0.03 0.00 -2.93 0.00 0.00 61.98 59.34 1q86 s VAL 143 Cb -0.08 -0.86 -0.04 0.00 -1.53 0.00 0.00 36.38 33.87 1q86 s VAL 143 CO 0.12 0.01 0.10 -1.83 -3.33 0.00 0.00 175.10 170.17 1q86 s GLU 144 N 1.27 2.93 -0.10 1.54 -1.05 -0.57 -1.94 118.70 120.78 1q86 s GLU 144 Ca -0.08 -0.69 -0.06 0.00 -0.15 0.00 0.00 54.97 53.99 1q86 s GLU 144 Cb -0.06 -2.75 0.04 0.00 -0.44 0.00 0.00 34.13 30.92 1q86 s GLU 144 CO -0.13 0.56 0.25 -1.17 0.95 0.00 0.00 175.26 175.72 1q86 s LEU 145 N -2.47 0.65 -0.17 1.83 2.96 -0.64 -2.15 118.68 118.68 1q86 s LEU 145 Ca 0.30 0.52 -0.00 0.00 -0.22 0.00 0.00 54.13 54.72 1q86 s LEU 145 Cb -0.12 0.78 0.04 0.00 0.50 0.00 0.00 46.19 47.39 1q86 s LEU 145 CO 0.23 -0.14 -0.06 -0.63 -1.32 0.00 0.00 176.35 174.43 1q86 s ILE 146 N 0.85 1.19 0.14 6.68 1.01 0.12 -1.69 121.20 129.51 1q86 s ILE 146 Ca -0.06 -0.71 -0.12 0.00 0.00 0.00 0.00 60.65 59.76 1q86 s ILE 146 Cb -0.07 -1.37 -0.07 0.00 0.01 0.00 0.00 42.46 40.96 1q86 s ILE 146 CO -0.05 0.12 0.51 -0.76 0.00 0.00 0.00 174.94 174.75 1q86 s LEU 147 N 1.59 4.31 -0.01 2.97 1.43 0.12 -0.77 118.68 128.32 1q86 s LEU 147 Ca 0.00 0.98 -0.02 0.00 -1.03 0.00 0.00 54.13 54.05 1q86 s LEU 147 Cb -0.16 -3.27 0.00 0.00 0.03 0.00 0.00 46.19 42.80 1q86 s LEU 147 CO -0.08 0.09 0.06 -0.70 0.23 0.00 0.00 176.35 175.95 1q86 s GLU 148 N -2.09 0.17 0.34 1.70 2.12 -0.14 -0.61 118.70 120.19 1q86 s GLU 148 Ca 0.38 -0.11 -0.29 0.00 0.36 0.00 0.00 54.97 55.32 1q86 s GLU 148 Cb -0.14 0.07 -0.10 0.00 0.26 0.00 0.00 34.13 34.22 1q86 s GLU 148 CO 0.19 -0.03 1.36 -1.21 -0.54 0.00 0.00 175.26 175.04 1q86 s GLU 149 N -0.43 4.29 0.00 4.30 2.02 -1.01 -1.04 118.70 126.83 1q86 s GLU 149 Ca -0.05 2.31 0.00 0.00 0.02 0.00 0.00 54.97 57.26 1q86 s GLU 149 Cb -0.03 -3.05 0.00 0.00 0.10 0.00 0.00 34.13 31.15 1q86 s GLU 149 CO 0.00 -0.29 0.22 -2.30 0.02 0.00 0.00 175.26 172.91