#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1q81 n LYS 2 N 0.00 0.27 -2.68 4.33 2.85 -1.26 -4.77 118.16 116.90 1q81 n LYS 2 Ca 0.00 -0.20 -0.43 0.00 -1.05 0.00 0.00 58.31 56.63 1q81 n LYS 2 Cb 0.00 -1.50 -0.02 0.00 -0.65 0.00 0.00 35.03 32.86 1q81 n LYS 2 CO 0.00 0.00 0.00 -0.65 -0.05 0.00 0.00 177.40 176.70 1q81 s GLN 3 N -2.87 4.33 0.31 -1.58 -0.21 -1.26 -4.97 119.66 113.41 1q81 s GLN 3 Ca 0.12 1.36 0.06 0.00 0.02 0.00 0.00 55.36 56.92 1q81 s GLN 3 Cb 0.17 -3.59 0.83 0.00 1.00 0.00 0.00 33.01 31.42 1q81 s GLN 3 CO 0.74 -0.48 1.64 -1.35 -2.12 0.00 0.00 175.29 173.72 1q81 h PRO 4 N 7.29 0.20 -0.13 2.91 0.11 -1.99 -1.30 132.00 139.09 1q81 h PRO 4 Ca -0.25 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 65.85 1q81 h PRO 4 Cb 1.10 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1q81 h PRO 4 CO 0.92 0.13 0.08 -0.44 -0.21 0.00 0.00 178.00 178.48 1q81 h ASP 5 N 0.21 0.16 -0.45 -2.05 5.19 -1.99 -1.55 116.42 115.93 1q81 h ASP 5 Ca 0.61 -0.06 -0.13 0.00 -0.62 0.00 0.00 57.03 56.84 1q81 h ASP 5 Cb 1.31 -0.04 -0.01 0.00 0.18 0.00 0.00 39.33 40.77 1q81 h ASP 5 CO -0.67 0.17 -0.21 0.11 -3.12 0.00 0.00 179.24 175.51 1q81 h LYS 6 N 0.13 0.96 0.11 3.56 1.57 -1.70 -0.02 116.57 121.19 1q81 h LYS 6 Ca 0.05 -0.40 0.01 0.00 -1.87 0.00 0.00 60.65 58.44 1q81 h LYS 6 Cb 0.04 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.29 1q81 h LYS 6 CO -0.01 1.07 -0.20 1.96 -0.57 0.00 0.00 179.45 181.70 1q81 h GLN 7 N 0.83 -0.37 -0.72 3.15 1.08 -1.13 0.15 115.11 118.10 1q81 h GLN 7 Ca 0.11 0.02 -0.05 0.00 -1.45 0.00 0.00 58.65 57.28 1q81 h GLN 7 Cb 0.78 0.08 -0.03 0.00 -0.05 0.00 0.00 27.48 28.26 1q81 h GLN 7 CO 0.06 -0.24 0.24 0.00 -0.95 0.00 0.00 178.83 177.94 1q81 h ARG 8 N -0.38 1.11 0.09 1.46 3.08 -1.25 -2.70 114.38 115.79 1q81 h ARG 8 Ca 0.03 -0.23 0.01 0.00 0.07 0.00 0.00 59.98 59.86 1q81 h ARG 8 Cb 0.40 -0.16 -0.02 0.00 0.08 0.00 0.00 29.97 30.26 1q81 h ARG 8 CO -0.11 0.94 -0.15 -0.22 -1.07 0.00 0.00 179.97 179.36 1q81 h LYS 9 N 1.06 -0.28 0.00 0.04 3.64 -0.39 -1.48 116.57 119.15 1q81 h LYS 9 Ca 0.23 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.63 1q81 h LYS 9 Cb 0.29 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.17 1q81 h LYS 9 CO -0.01 -0.19 -0.01 0.66 -2.27 0.00 0.00 179.45 177.63 1q81 h SER 10 N -0.30 0.00 0.00 4.20 4.64 -0.58 -0.95 113.55 120.57 1q81 h SER 10 Ca 0.02 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1q81 h SER 10 Cb 0.31 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.40 1q81 h SER 10 CO -0.08 0.01 -0.00 1.56 -0.87 0.00 0.00 176.83 177.45 1q81 h GLN 11 N 0.00 -0.00 0.00 4.77 4.20 -1.11 -2.64 115.11 120.32 1q81 h GLN 11 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1q81 h GLN 11 Cb 0.02 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.80 1q81 h GLN 11 CO 0.00 0.81 0.00 0.00 -0.67 0.00 0.00 178.83 178.97 1q81 h ARG 12 N -0.82 0.00 -0.04 1.46 3.08 -1.02 -3.16 114.38 113.88 1q81 h ARG 12 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1q81 h ARG 12 Cb 0.81 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.86 1q81 h ARG 12 CO 0.00 0.00 0.00 0.54 -1.07 0.00 0.00 179.97 179.44 1q81 n ARG 13 N -2.78 0.55 -1.71 0.04 1.74 -0.38 -5.03 116.66 109.08 1q81 n ARG 13 Ca 0.00 -1.04 -0.43 0.00 -0.77 0.00 0.00 57.85 55.61 1q81 n ARG 13 Cb 0.21 -1.10 -0.03 0.00 -1.02 0.00 0.00 32.46 30.53 1q81 n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1q81 n ALA 14 N 0.19 2.16 -0.66 7.54 0.00 -1.00 -4.94 120.51 123.80 1q81 n ALA 14 Ca 0.03 0.40 -0.32 0.00 0.00 0.00 0.00 53.44 53.56 1q81 n ALA 14 Cb 0.18 -2.43 0.18 0.00 0.00 0.00 0.00 19.45 17.38 1q81 n ALA 14 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1q81 n PRO 15 N 2.89 -1.39 -0.16 0.00 -0.02 -1.26 -4.69 135.00 130.37 1q81 n PRO 15 Ca 0.13 -0.38 -0.10 0.00 -2.02 0.00 0.00 63.50 61.13 1q81 n PRO 15 Cb 0.34 -1.88 -0.05 0.00 -0.02 0.00 0.00 33.50 31.89 1q81 n PRO 15 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 1q81 h LEU 16 N -2.06 -1.52 -2.52 2.45 3.38 -1.97 -1.12 115.31 111.95 1q81 h LEU 16 Ca -0.52 0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 1q81 h LEU 16 Cb 1.33 0.67 -0.00 0.00 0.09 0.00 0.00 40.66 42.75 1q81 h LEU 16 CO 0.40 -0.36 -0.02 1.12 0.09 0.00 0.00 178.44 179.67 1q81 h HIS 17 N -0.29 0.00 -0.20 1.13 2.07 -2.00 -0.63 115.15 115.23 1q81 h HIS 17 Ca 0.15 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.67 1q81 h HIS 17 Cb 0.58 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.56 1q81 h HIS 17 CO -0.68 0.02 0.00 0.39 -3.07 0.00 0.00 177.93 174.59 1q81 n GLU 18 N -3.42 1.50 0.01 5.12 1.02 -0.43 -3.40 120.64 121.04 1q81 n GLU 18 Ca -0.02 -0.77 0.11 0.00 -0.02 0.00 0.00 57.16 56.46 1q81 n GLU 18 Cb 0.12 -1.21 -0.11 0.00 -0.02 0.00 0.00 31.44 30.22 1q81 n GLU 18 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1q81 n ARG 19 N 0.09 0.51 -0.31 3.49 1.74 -0.24 -4.23 116.66 117.71 1q81 n ARG 19 Ca 0.09 -0.10 0.09 0.00 -0.77 0.00 0.00 57.85 57.16 1q81 n ARG 19 Cb 0.19 -1.57 0.25 0.00 -1.02 0.00 0.00 32.46 30.32 1q81 n ARG 19 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1q81 h HIS 20 N 0.00 0.81 0.00 -1.55 3.86 -1.69 0.51 115.15 117.09 1q81 h HIS 20 Ca 0.00 0.04 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 1q81 h HIS 20 Cb 0.89 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 29.14 1q81 h HIS 20 CO 0.00 0.17 0.00 1.57 0.86 0.00 0.00 177.93 180.53 1q81 h LYS 21 N 0.62 0.00 -0.00 2.45 2.10 -1.83 -1.28 116.57 118.63 1q81 h LYS 21 Ca 0.50 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 59.15 1q81 h LYS 21 Cb 0.74 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.07 1q81 h LYS 21 CO -0.39 0.00 -0.26 1.04 -2.00 0.00 0.00 179.45 177.85 1q81 n GLN 22 N -2.58 0.16 -1.88 0.07 6.02 0.18 -3.65 117.38 115.69 1q81 n GLN 22 Ca -0.01 -0.06 -0.27 0.00 -0.01 0.00 0.00 57.00 56.65 1q81 n GLN 22 Cb 0.13 -1.50 0.03 0.00 1.02 0.00 0.00 30.24 29.93 1q81 n GLN 22 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 1q81 n VAL 23 N -1.36 2.77 -3.95 5.09 0.24 -0.48 -4.74 118.33 115.90 1q81 n VAL 23 Ca 0.08 -3.96 -0.26 0.00 -2.04 0.00 0.00 64.34 58.16 1q81 n VAL 23 Cb 0.33 -1.15 -0.03 0.00 -1.47 0.00 0.00 33.84 31.52 1q81 n VAL 23 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1q81 s ARG 24 N -3.65 3.44 0.11 7.34 0.52 -1.24 -1.72 118.95 123.75 1q81 s ARG 24 Ca 0.54 -0.61 -0.02 0.00 -0.52 0.00 0.00 55.73 55.12 1q81 s ARG 24 Cb 0.43 -2.96 -0.04 0.00 0.52 0.00 0.00 34.95 32.91 1q81 s ARG 24 CO 0.02 0.52 0.06 0.00 0.02 0.00 0.00 175.30 175.92 1q81 s ALA 25 N -1.75 0.64 0.49 2.13 0.00 -0.39 -4.21 121.76 118.67 1q81 s ALA 25 Ca 0.34 -1.31 -0.19 0.00 0.00 0.00 0.00 51.96 50.80 1q81 s ALA 25 Cb -0.11 0.70 -0.08 0.00 0.00 0.00 0.00 23.12 23.63 1q81 s ALA 25 CO 0.28 -0.48 1.01 -0.08 0.00 0.00 0.00 175.76 176.50 1q81 s THR 26 N -4.00 4.10 -0.15 0.00 -1.32 -1.23 -0.50 115.64 112.53 1q81 s THR 26 Ca 0.18 1.19 -0.08 0.00 -1.21 0.00 0.00 61.69 61.78 1q81 s THR 26 Cb 0.07 -3.53 -0.04 0.00 -1.51 0.00 0.00 72.50 67.49 1q81 s THR 26 CO -0.02 -0.39 0.12 -0.76 -2.21 0.00 0.00 174.62 171.36 1q81 s LEU 27 N -3.68 4.22 1.04 9.08 1.43 0.31 -1.84 118.68 129.24 1q81 s LEU 27 Ca 0.64 0.32 -0.21 0.00 -1.03 0.00 0.00 54.13 53.84 1q81 s LEU 27 Cb -0.13 -2.05 -0.05 0.00 0.03 0.00 0.00 46.19 43.99 1q81 s LEU 27 CO 0.23 0.30 -0.65 -1.54 0.23 0.00 0.00 176.35 174.92 1q81 n SER 28 N 2.71 -3.04 0.29 2.29 3.41 -0.95 -4.47 113.62 113.86 1q81 n SER 28 Ca -0.18 0.01 -0.16 0.00 -0.26 0.00 0.00 58.87 58.27 1q81 n SER 28 Cb 0.54 -0.78 -0.08 0.00 -0.26 0.00 0.00 64.21 63.62 1q81 n SER 28 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1q81 h ALA 29 N -1.48 -0.71 -0.55 7.33 0.00 -1.98 -2.11 119.26 119.76 1q81 h ALA 29 Ca -0.46 -0.15 0.09 0.00 0.00 0.00 0.00 54.91 54.39 1q81 h ALA 29 Cb 1.36 0.29 -0.11 0.00 0.00 0.00 0.00 17.79 19.34 1q81 h ALA 29 CO 0.29 -0.90 -0.38 -0.44 0.00 0.00 0.00 179.25 177.83 1q81 h ASP 30 N -0.71 -1.29 -0.75 0.00 3.32 -1.99 -1.44 116.42 113.56 1q81 h ASP 30 Ca -0.07 0.23 0.00 0.00 0.02 0.00 0.00 57.03 57.21 1q81 h ASP 30 Cb 0.55 0.61 -0.04 0.00 0.22 0.00 0.00 39.33 40.67 1q81 h ASP 30 CO 0.10 -0.32 0.48 -0.07 -1.72 0.00 0.00 179.24 177.71 1q81 h LEU 31 N -0.21 0.88 -0.68 1.55 3.38 -1.86 0.37 115.31 118.75 1q81 h LEU 31 Ca 0.20 -0.03 -0.07 0.00 0.09 0.00 0.00 57.88 58.07 1q81 h LEU 31 Cb 0.56 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.06 1q81 h LEU 31 CO -0.66 0.66 0.15 0.03 0.09 0.00 0.00 178.44 178.71 1q81 h ARG 32 N 1.03 1.10 -0.01 1.13 3.08 -0.65 -1.07 114.38 119.00 1q81 h ARG 32 Ca 0.28 -0.27 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 1q81 h ARG 32 Cb -0.09 -0.14 -0.00 0.00 0.08 0.00 0.00 29.97 29.82 1q81 h ARG 32 CO -0.06 0.98 0.00 1.49 -1.07 0.00 0.00 179.97 181.32 1q81 h GLU 33 N 1.02 0.02 -0.34 0.04 4.57 -0.44 0.41 114.58 119.87 1q81 h GLU 33 Ca 0.21 -0.00 0.02 0.00 -1.18 0.00 0.00 59.36 58.41 1q81 h GLU 33 Cb 0.39 -0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.95 1q81 h GLU 33 CO 0.01 0.20 0.17 1.49 -1.18 0.00 0.00 179.01 179.69 1q81 h GLU 34 N -0.16 0.34 0.00 1.92 4.81 0.02 -3.33 114.58 118.18 1q81 h GLU 34 Ca 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1q81 h GLU 34 Cb 0.18 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.49 1q81 h GLU 34 CO -0.00 0.22 -1.79 0.66 -0.73 0.00 0.00 179.01 177.37 1q81 n TYR 35 N -4.94 0.00 -1.18 0.92 4.02 -0.43 -5.03 117.16 110.52 1q81 n TYR 35 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 1q81 n TYR 35 Cb 0.08 -0.40 0.00 0.00 -0.02 0.00 0.00 39.34 39.00 1q81 n TYR 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1q81 n GLY 36 N 1.47 0.99 3.19 2.72 0.00 0.14 -4.79 105.19 108.92 1q81 n GLY 36 Ca -0.03 -0.54 -0.13 0.00 0.00 0.00 0.00 46.02 45.31 1q81 n GLY 36 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1q81 s GLN 37 N -2.73 0.88 -0.03 1.61 -0.21 -1.23 -5.06 119.66 112.89 1q81 s GLN 37 Ca 0.00 -1.26 0.17 0.00 0.02 0.00 0.00 55.36 54.28 1q81 s GLN 37 Cb 0.00 -0.45 -0.20 0.00 1.00 0.00 0.00 33.01 33.35 1q81 s GLN 37 CO 0.00 0.05 0.58 -2.13 -2.12 0.00 0.00 175.29 171.67 1q81 n ARG 38 N 0.24 0.64 -3.98 2.91 0.63 -1.26 -4.23 116.66 111.62 1q81 n ARG 38 Ca -0.14 0.15 -0.10 0.00 -0.92 0.00 0.00 57.85 56.84 1q81 n ARG 38 Cb 0.59 -1.71 -0.06 0.00 0.45 0.00 0.00 32.46 31.73 1q81 n ARG 38 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1q81 s ASN 39 N -5.67 -0.05 0.00 6.15 6.03 -1.26 -0.53 114.94 119.62 1q81 s ASN 39 Ca -0.05 -0.91 -0.12 0.00 -1.03 0.00 0.00 52.86 50.74 1q81 s ASN 39 Cb 0.08 0.52 0.01 0.00 -3.03 0.00 0.00 41.25 38.84 1q81 s ASN 39 CO 0.83 -1.03 0.25 0.54 -2.03 0.00 0.00 177.10 175.65 1q81 s VAL 40 N -4.00 0.07 -0.45 3.54 0.11 0.34 -4.80 120.40 115.21 1q81 s VAL 40 Ca 0.21 -0.59 -0.28 0.00 -2.93 0.00 0.00 61.98 58.39 1q81 s VAL 40 Cb 0.01 -0.62 -0.01 0.00 -1.53 0.00 0.00 36.38 34.23 1q81 s VAL 40 CO 0.06 -0.33 1.72 -0.60 -3.33 0.00 0.00 175.10 172.62 1q81 s ARG 41 N -1.56 3.15 0.16 1.54 3.52 -1.21 -1.26 118.95 123.29 1q81 s ARG 41 Ca -0.12 1.01 -0.33 0.00 -0.13 0.00 0.00 55.73 56.15 1q81 s ARG 41 Cb -0.05 -4.22 -0.16 0.00 -1.56 0.00 0.00 34.95 28.96 1q81 s ARG 41 CO 0.02 -2.09 1.23 0.28 -0.81 0.00 0.00 175.30 173.93 1q81 n VAL 42 N 7.25 0.68 -4.31 7.11 0.31 -0.70 -4.96 118.33 123.71 1q81 n VAL 42 Ca 0.20 -0.17 -0.26 0.00 -0.01 0.00 0.00 64.34 64.10 1q81 n VAL 42 Cb 0.49 -0.91 -0.10 0.00 -0.91 0.00 0.00 33.84 32.41 1q81 n VAL 42 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 1q81 s ASN 43 N 0.15 4.13 0.00 4.52 0.02 -1.26 -4.99 114.94 117.51 1q81 s ASN 43 Ca 0.75 -0.64 0.01 0.00 -1.02 0.00 0.00 52.86 51.97 1q81 s ASN 43 Cb -0.85 -0.65 0.08 0.00 0.02 0.00 0.00 41.25 39.85 1q81 s ASN 43 CO 0.50 0.10 0.37 0.00 0.02 0.00 0.00 177.10 178.09 1q81 n ALA 44 N 0.01 1.59 -0.09 0.60 0.00 -1.26 -1.76 120.51 119.59 1q81 n ALA 44 Ca -0.11 -0.01 -0.12 0.00 0.00 0.00 0.00 53.44 53.21 1q81 n ALA 44 Cb 0.56 -1.02 -0.11 0.00 0.00 0.00 0.00 19.45 18.87 1q81 n ALA 44 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1q81 n GLY 45 N -0.64 -0.54 3.60 0.00 0.00 -1.26 -4.51 105.19 101.85 1q81 n GLY 45 Ca 0.01 -0.21 -0.32 0.00 0.00 0.00 0.00 46.02 45.51 1q81 n GLY 45 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1q81 n ASP 46 N -2.88 -0.26 -4.67 1.61 8.00 -0.72 -4.51 116.55 113.12 1q81 n ASP 46 Ca -0.33 0.41 -0.30 0.00 0.71 0.00 0.00 54.79 55.28 1q81 n ASP 46 Cb 0.97 -1.41 -0.08 0.00 -0.02 0.00 0.00 41.12 40.57 1q81 n ASP 46 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1q81 s THR 47 N -2.54 3.94 0.11 -3.53 2.01 -0.69 -0.88 115.64 114.06 1q81 s THR 47 Ca 0.65 -0.96 -0.11 0.00 0.31 0.00 0.00 61.69 61.57 1q81 s THR 47 Cb -0.23 -2.85 0.01 0.00 0.01 0.00 0.00 72.50 69.44 1q81 s THR 47 CO 0.60 0.16 0.26 -0.69 -0.69 0.00 0.00 174.62 174.27 1q81 s VAL 48 N -1.26 0.11 -0.11 3.82 1.01 0.27 -1.56 120.40 122.70 1q81 s VAL 48 Ca 0.24 -1.03 0.03 0.00 0.00 0.00 0.00 61.98 61.22 1q81 s VAL 48 Cb -0.12 -1.34 0.01 0.00 0.00 0.00 0.00 36.38 34.93 1q81 s VAL 48 CO 0.16 -0.52 -0.19 -1.83 0.00 0.00 0.00 175.10 172.72 1q81 s GLU 49 N -3.86 2.61 0.05 2.72 -1.05 0.17 -1.24 118.70 118.11 1q81 s GLU 49 Ca 0.06 -0.72 -0.31 0.00 -0.15 0.00 0.00 54.97 53.85 1q81 s GLU 49 Cb 0.04 -2.09 -0.06 0.00 -0.44 0.00 0.00 34.13 31.58 1q81 s GLU 49 CO -0.10 0.04 1.39 0.08 0.95 0.00 0.00 175.26 177.62 1q81 s VAL 50 N 0.69 3.57 -0.68 1.83 1.01 -0.29 -1.59 120.40 124.93 1q81 s VAL 50 Ca -0.12 1.04 0.12 0.00 0.00 0.00 0.00 61.98 63.02 1q81 s VAL 50 Cb -0.16 -3.67 -0.10 0.00 0.00 0.00 0.00 36.38 32.45 1q81 s VAL 50 CO 0.03 0.03 0.55 0.18 0.00 0.00 0.00 175.10 175.88 1q81 n LEU 51 N 4.79 0.74 0.00 3.92 4.77 0.58 0.04 117.00 131.85 1q81 n LEU 51 Ca 0.12 -0.56 0.00 0.00 -0.03 0.00 0.00 56.01 55.54 1q81 n LEU 51 Cb 0.43 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 1q81 n LEU 51 CO 0.58 0.17 -0.20 0.54 -1.33 0.00 0.00 177.39 177.15 1q81 n ARG 52 N -1.02 0.00 0.00 3.23 5.12 -1.22 -4.83 116.66 117.95 1q81 n ARG 52 Ca 0.03 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.95 1q81 n ARG 52 Cb 0.20 -0.26 0.00 0.00 -1.16 0.00 0.00 32.46 31.24 1q81 n ARG 52 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1q81 n GLY 53 N 2.12 -1.47 0.16 -0.13 0.00 -1.26 -4.51 105.19 100.10 1q81 n GLY 53 Ca 0.00 -0.49 0.13 0.00 0.00 0.00 0.00 46.02 45.66 1q81 n GLY 53 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1q81 h ASP 54 N -0.66 0.00 -0.58 1.61 3.45 -2.00 -2.47 116.42 115.76 1q81 h ASP 54 Ca 0.00 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.46 1q81 h ASP 54 Cb 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.77 1q81 h ASP 54 CO 0.00 0.00 0.00 0.49 -1.57 0.00 0.00 179.24 178.16 1q81 n PHE 55 N -2.58 1.58 -1.74 4.55 3.01 -1.26 -4.97 117.46 116.04 1q81 n PHE 55 Ca 0.04 -0.59 -0.42 0.00 1.01 0.00 0.00 57.45 57.49 1q81 n PHE 55 Cb 0.40 -0.32 -0.00 0.00 -0.01 0.00 0.00 39.48 39.55 1q81 n PHE 55 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1q81 n ALA 56 N 0.89 1.92 0.00 4.37 0.00 -0.93 -1.75 120.51 125.00 1q81 n ALA 56 Ca 0.25 0.34 0.00 0.00 0.00 0.00 0.00 53.44 54.03 1q81 n ALA 56 Cb 0.94 -2.35 0.00 0.00 0.00 0.00 0.00 19.45 18.04 1q81 n ALA 56 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1q81 n GLY 57 N 0.59 2.94 3.79 0.00 0.00 0.11 -4.97 105.19 107.65 1q81 n GLY 57 Ca 0.03 -0.58 -0.35 0.00 0.00 0.00 0.00 46.02 45.13 1q81 n GLY 57 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1q81 s GLU 58 N 0.00 3.63 0.08 1.61 2.02 -0.72 -4.78 118.70 120.54 1q81 s GLU 58 Ca 0.00 1.49 0.08 0.00 0.02 0.00 0.00 54.97 56.56 1q81 s GLU 58 Cb 0.00 -2.09 -0.03 0.00 0.10 0.00 0.00 34.13 32.11 1q81 s GLU 58 CO 0.00 -0.60 -0.22 -1.21 0.02 0.00 0.00 175.26 173.26 1q81 s GLU 59 N -3.20 1.28 0.09 1.61 2.02 -1.26 -1.13 118.70 118.11 1q81 s GLU 59 Ca 0.69 -1.10 -0.26 0.00 0.02 0.00 0.00 54.97 54.32 1q81 s GLU 59 Cb -0.20 -1.51 0.09 0.00 0.10 0.00 0.00 34.13 32.60 1q81 s GLU 59 CO 0.24 0.37 1.12 0.20 0.02 0.00 0.00 175.26 177.20 1q81 s GLY 60 N -1.63 -0.17 0.15 -1.39 0.00 -0.37 -5.00 107.32 98.91 1q81 s GLY 60 Ca 0.08 0.14 -0.21 0.00 0.00 0.00 0.00 44.72 44.73 1q81 s GLY 60 CO 0.03 1.45 0.67 1.85 0.00 0.00 0.00 173.10 177.11 1q81 s GLU 61 N -2.56 4.30 -0.49 2.90 2.12 -1.26 -0.56 118.70 123.14 1q81 s GLU 61 Ca 0.18 0.88 -0.29 0.00 0.36 0.00 0.00 54.97 56.10 1q81 s GLU 61 Cb 0.00 -3.11 0.03 0.00 0.26 0.00 0.00 34.13 31.31 1q81 s GLU 61 CO 0.01 0.53 1.21 0.08 -0.54 0.00 0.00 175.26 176.55 1q81 s VAL 62 N -1.28 4.09 0.06 3.70 1.01 -0.05 -0.45 120.40 127.48 1q81 s VAL 62 Ca 0.36 1.08 0.05 0.00 0.00 0.00 0.00 61.98 63.47 1q81 s VAL 62 Cb -0.19 -4.55 -0.24 0.00 0.00 0.00 0.00 36.38 31.40 1q81 s VAL 62 CO 0.22 -1.05 1.06 0.40 0.00 0.00 0.00 175.10 175.73 1q81 h ILE 63 N 6.27 1.41 -2.90 2.22 1.08 -0.51 -3.36 117.51 121.73 1q81 h ILE 63 Ca -0.24 -3.12 -0.10 0.00 -0.39 0.00 0.00 64.86 61.01 1q81 h ILE 63 Cb 1.07 2.76 -0.19 0.00 -3.07 0.00 0.00 36.82 37.39 1q81 h ILE 63 CO 1.14 0.84 -0.17 0.21 -0.69 0.00 0.00 178.15 179.48 1q81 s ASN 64 N -6.69 -0.27 -0.18 1.72 2.47 -1.09 -4.93 114.94 105.98 1q81 s ASN 64 Ca -0.03 0.14 -0.04 0.00 0.42 0.00 0.00 52.86 53.35 1q81 s ASN 64 Cb 0.09 0.37 0.06 0.00 -1.45 0.00 0.00 41.25 40.32 1q81 s ASN 64 CO 0.83 -0.53 0.08 -0.69 -3.72 0.00 0.00 177.10 173.07 1q81 s VAL 65 N -1.63 0.08 -0.25 -5.21 1.01 -1.26 -0.50 120.40 112.64 1q81 s VAL 65 Ca -0.11 -0.28 -0.14 0.00 0.00 0.00 0.00 61.98 61.46 1q81 s VAL 65 Cb -0.03 -0.70 -0.04 0.00 0.00 0.00 0.00 36.38 35.60 1q81 s VAL 65 CO 0.03 -0.26 0.30 -0.62 0.00 0.00 0.00 175.10 174.55 1q81 s ASP 66 N 2.06 6.24 0.13 3.32 -1.08 0.33 -4.97 116.67 122.69 1q81 s ASP 66 Ca 0.01 0.26 0.14 0.00 -0.52 0.00 0.00 52.55 52.44 1q81 s ASP 66 Cb -0.16 -2.18 -0.10 0.00 -1.46 0.00 0.00 42.92 39.02 1q81 s ASP 66 CO -0.09 -0.08 1.10 -0.07 0.52 0.00 0.00 175.17 176.55 1q81 h LEU 67 N 8.08 0.00 0.27 -1.34 3.38 -1.94 -1.24 115.31 122.51 1q81 h LEU 67 Ca -0.35 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.61 1q81 h LEU 67 Cb 1.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.92 1q81 h LEU 67 CO 0.65 0.69 -0.13 -0.78 0.09 0.00 0.00 178.44 178.96 1q81 h ASP 68 N 0.00 -0.31 0.23 -0.43 1.82 -1.95 -3.24 116.42 112.54 1q81 h ASP 68 Ca -0.10 -0.22 0.00 0.00 -0.39 0.00 0.00 57.03 56.32 1q81 h ASP 68 Cb 1.61 0.08 0.00 0.00 0.68 0.00 0.00 39.33 41.70 1q81 h ASP 68 CO 0.07 0.12 -0.09 0.29 -1.61 0.00 0.00 179.24 178.02 1q81 n LYS 69 N -5.07 0.92 -3.64 0.28 5.02 -1.26 -4.96 118.16 109.46 1q81 n LYS 69 Ca -0.09 -0.36 -0.27 0.00 -2.02 0.00 0.00 58.31 55.57 1q81 n LYS 69 Cb 0.26 -1.49 0.04 0.00 -0.02 0.00 0.00 35.03 33.82 1q81 n LYS 69 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1q81 n ALA 70 N -0.73 -2.43 -2.49 7.82 0.00 -0.64 -5.00 120.51 117.04 1q81 n ALA 70 Ca 0.16 -0.17 -0.09 0.00 0.00 0.00 0.00 53.44 53.34 1q81 n ALA 70 Cb 0.28 -3.93 -0.08 0.00 0.00 0.00 0.00 19.45 15.71 1q81 n ALA 70 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1q81 s VAL 71 N -3.51 0.11 0.13 0.00 1.01 -0.56 -4.71 120.40 112.87 1q81 s VAL 71 Ca 0.38 -1.46 0.03 0.00 0.00 0.00 0.00 61.98 60.93 1q81 s VAL 71 Cb -0.12 -1.68 -0.04 0.00 0.00 0.00 0.00 36.38 34.54 1q81 s VAL 71 CO 0.84 -0.52 -0.08 0.27 0.00 0.00 0.00 175.10 175.61 1q81 s ILE 72 N -3.94 0.95 -0.17 2.22 -4.36 -0.86 -0.52 121.20 114.52 1q81 s ILE 72 Ca 0.13 -2.01 -0.01 0.00 -0.26 0.00 0.00 60.65 58.51 1q81 s ILE 72 Cb 0.05 -1.79 -0.01 0.00 1.25 0.00 0.00 42.46 41.96 1q81 s ILE 72 CO -0.04 -0.79 -0.11 -1.00 0.24 0.00 0.00 174.94 173.24 1q81 s HIS 73 N -3.47 2.85 -0.08 1.37 3.76 0.34 -2.20 115.29 117.87 1q81 s HIS 73 Ca 0.15 -0.94 0.03 0.00 -0.15 0.00 0.00 55.06 54.15 1q81 s HIS 73 Cb 0.04 -1.95 -0.02 0.00 1.11 0.00 0.00 32.58 31.76 1q81 s HIS 73 CO -0.02 -0.45 -0.17 0.08 -0.85 0.00 0.00 174.74 173.33 1q81 s VAL 74 N 0.93 2.73 0.19 -0.90 1.01 -1.26 0.17 120.40 123.26 1q81 s VAL 74 Ca -0.02 -0.81 -0.33 0.00 0.00 0.00 0.00 61.98 60.81 1q81 s VAL 74 Cb -0.15 -2.08 -0.14 0.00 0.00 0.00 0.00 36.38 34.01 1q81 s VAL 74 CO -0.01 0.56 1.37 1.21 0.00 0.00 0.00 175.10 178.24 1q81 n GLU 75 N 2.95 1.73 -0.85 2.72 2.13 0.41 -1.78 120.64 127.95 1q81 n GLU 75 Ca -0.18 0.62 0.00 0.00 0.66 0.00 0.00 57.16 58.26 1q81 n GLU 75 Cb 0.52 -2.26 0.00 0.00 0.27 0.00 0.00 31.44 29.98 1q81 n GLU 75 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1q81 n ASP 76 N 2.43 0.00 -4.38 4.31 8.00 -1.26 -4.61 116.55 121.05 1q81 n ASP 76 Ca 0.14 0.00 -0.46 0.00 0.71 0.00 0.00 54.79 55.19 1q81 n ASP 76 Cb 0.28 -0.63 -0.02 0.00 -0.02 0.00 0.00 41.12 40.72 1q81 n ASP 76 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1q81 s VAL 77 N -3.21 5.38 0.33 2.53 1.01 -0.73 -4.99 120.40 120.71 1q81 s VAL 77 Ca 0.00 -2.37 0.03 0.00 0.00 0.00 0.00 61.98 59.64 1q81 s VAL 77 Cb 0.00 -4.61 -0.04 0.00 0.00 0.00 0.00 36.38 31.73 1q81 s VAL 77 CO 0.00 -1.23 0.12 0.42 0.00 0.00 0.00 175.10 174.40 1q81 s THR 78 N 0.78 0.63 0.08 3.92 -4.23 -1.26 -1.79 115.64 113.76 1q81 s THR 78 Ca 0.26 -2.00 0.09 0.00 -1.18 0.00 0.00 61.69 58.86 1q81 s THR 78 Cb -0.08 -2.56 -0.03 0.00 1.34 0.00 0.00 72.50 71.17 1q81 s THR 78 CO -0.08 0.00 -0.24 -0.76 -0.54 0.00 0.00 174.62 173.00 1q81 s LEU 79 N -3.44 2.23 -0.48 4.79 1.43 0.32 -4.74 118.68 118.78 1q81 s LEU 79 Ca 0.33 -0.63 -0.24 0.00 -1.03 0.00 0.00 54.13 52.57 1q81 s LEU 79 Cb 0.06 -1.09 0.03 0.00 0.03 0.00 0.00 46.19 45.21 1q81 s LEU 79 CO 0.16 0.17 0.86 -0.70 0.23 0.00 0.00 176.35 177.06 1q81 s GLU 80 N -1.56 3.41 1.14 1.70 2.56 -1.26 -1.39 118.70 123.29 1q81 s GLU 80 Ca 0.10 -0.10 -0.19 0.00 0.00 0.00 0.00 54.97 54.77 1q81 s GLU 80 Cb -0.10 -3.97 0.28 0.00 2.00 0.00 0.00 34.13 32.34 1q81 s GLU 80 CO 0.03 -1.25 1.11 1.63 -0.56 0.00 0.00 175.26 176.22 1q81 n LYS 81 N 7.02 -2.67 -0.03 4.30 5.02 0.11 -4.94 118.16 126.98 1q81 n LYS 81 Ca 0.03 -1.76 -0.13 0.00 -2.02 0.00 0.00 58.31 54.43 1q81 n LYS 81 Cb 0.48 -1.53 -0.10 0.00 -0.02 0.00 0.00 35.03 33.87 1q81 n LYS 81 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 1q81 h THR 82 N -2.48 1.41 0.00 -0.18 2.02 -1.97 -3.11 112.91 108.60 1q81 h THR 82 Ca -0.40 -1.31 0.00 0.00 0.77 0.00 0.00 66.41 65.47 1q81 h THR 82 Cb 1.20 2.22 0.00 0.00 -1.74 0.00 0.00 68.15 69.83 1q81 h THR 82 CO 0.27 0.35 0.00 -0.90 0.37 0.00 0.00 175.52 175.61 1q81 n ASP 83 N -4.75 0.00 0.00 4.18 5.68 -1.26 -4.79 116.55 115.61 1q81 n ASP 83 Ca -0.08 -0.49 0.00 0.00 -0.50 0.00 0.00 54.79 53.72 1q81 n ASP 83 Cb 0.31 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.29 1q81 n ASP 83 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1q81 n GLY 84 N -0.26 3.15 3.74 6.12 0.00 -1.18 -5.04 105.19 111.73 1q81 n GLY 84 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 1q81 n GLY 84 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1q81 s GLU 85 N -0.73 2.70 -0.22 1.61 2.12 -1.26 -4.63 118.70 118.30 1q81 s GLU 85 Ca 0.00 1.95 -0.03 0.00 0.36 0.00 0.00 54.97 57.25 1q81 s GLU 85 Cb 0.00 -1.88 -0.00 0.00 0.26 0.00 0.00 34.13 32.51 1q81 s GLU 85 CO 0.00 -1.45 -0.07 -2.00 -0.54 0.00 0.00 175.26 171.20 1q81 s GLU 86 N -3.39 3.28 0.15 4.30 2.12 -1.26 0.08 118.70 123.99 1q81 s GLU 86 Ca 0.80 -0.68 0.11 0.00 0.36 0.00 0.00 54.97 55.56 1q81 s GLU 86 Cb -0.34 -2.93 -0.04 0.00 0.26 0.00 0.00 34.13 31.08 1q81 s GLU 86 CO 0.37 -0.21 -0.24 0.14 -0.54 0.00 0.00 175.26 174.77 1q81 s VAL 87 N 1.44 2.19 0.39 3.70 -7.23 -0.49 -4.89 120.40 115.51 1q81 s VAL 87 Ca 0.05 -1.85 -0.27 0.00 -1.81 0.00 0.00 61.98 58.10 1q81 s VAL 87 Cb -0.14 -1.98 -0.10 0.00 0.56 0.00 0.00 36.38 34.72 1q81 s VAL 87 CO -0.05 -0.04 1.45 -2.16 -0.31 0.00 0.00 175.10 173.99 1q81 s PRO 88 N -2.34 4.02 -0.48 4.82 0.04 -1.26 0.12 135.00 139.92 1q81 s PRO 88 Ca 0.16 2.49 -0.12 0.00 0.04 0.00 0.00 61.00 63.56 1q81 s PRO 88 Cb -0.09 -2.89 0.11 0.00 0.04 0.00 0.00 34.50 31.67 1q81 s PRO 88 CO 0.07 -0.57 0.38 0.50 0.04 0.00 0.00 177.00 177.42 1q81 s ARG 89 N -2.17 2.73 0.37 4.56 6.06 -0.74 -4.69 118.95 125.07 1q81 s ARG 89 Ca 0.55 -1.62 -0.23 0.00 -2.50 0.00 0.00 55.73 51.92 1q81 s ARG 89 Cb -0.45 -4.04 -0.14 0.00 0.06 0.00 0.00 34.95 30.37 1q81 s ARG 89 CO 0.60 -1.16 0.41 -2.30 -2.50 0.00 0.00 175.30 170.35 1q81 n PRO 90 N 5.06 0.32 -4.22 5.12 -0.02 -1.26 -4.83 135.00 135.16 1q81 n PRO 90 Ca -0.11 0.12 -0.14 0.00 -2.02 0.00 0.00 63.50 61.34 1q81 n PRO 90 Cb 0.41 -1.26 -0.10 0.00 -0.02 0.00 0.00 33.50 32.53 1q81 n PRO 90 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1q81 s LEU 91 N 2.79 2.48 -0.25 2.45 1.43 -0.93 -4.95 118.68 121.68 1q81 s LEU 91 Ca 0.62 -0.93 -0.09 0.00 -1.03 0.00 0.00 54.13 52.70 1q81 s LEU 91 Cb -0.68 -0.34 -0.04 0.00 0.03 0.00 0.00 46.19 45.16 1q81 s LEU 91 CO 0.59 -0.30 0.13 -0.62 0.23 0.00 0.00 176.35 176.39 1q81 s ASP 92 N -2.85 5.68 0.00 2.29 -1.08 -1.26 -2.04 116.67 117.41 1q81 s ASP 92 Ca 0.12 -0.05 0.00 0.00 -0.52 0.00 0.00 52.55 52.09 1q81 s ASP 92 Cb 0.00 -2.03 0.00 0.00 -1.46 0.00 0.00 42.92 39.43 1q81 s ASP 92 CO 0.00 -0.01 0.39 0.35 0.52 0.00 0.00 175.17 176.43 1q81 n THR 93 N 4.75 0.09 0.45 1.71 -2.24 -1.26 -0.02 114.28 117.76 1q81 n THR 93 Ca -0.15 0.03 0.12 0.00 -2.27 0.00 0.00 64.05 61.78 1q81 n THR 93 Cb 0.52 -1.03 0.15 0.00 -2.10 0.00 0.00 70.33 67.86 1q81 n THR 93 CO 0.00 0.00 0.00 -1.28 -0.57 0.00 0.00 175.07 173.22 1q81 h SER 94 N 0.00 0.00 -0.29 3.42 0.87 -1.92 -3.25 113.55 112.39 1q81 h SER 94 Ca 0.00 -0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 1q81 h SER 94 Cb 0.02 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.98 1q81 h SER 94 CO 0.00 0.07 0.00 0.59 -0.53 0.00 0.00 176.83 176.96 1q81 n ASN 95 N -2.29 3.94 -4.34 6.23 3.02 0.97 -4.95 115.26 117.85 1q81 n ASN 95 Ca 0.03 -2.93 -0.20 0.00 -0.03 0.00 0.00 54.58 51.44 1q81 n ASN 95 Cb 0.47 -0.53 -0.11 0.00 -0.61 0.00 0.00 39.78 39.00 1q81 n ASN 95 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1q81 s VAL 96 N -2.68 1.76 -0.03 2.41 1.01 -1.22 -0.31 120.40 121.34 1q81 s VAL 96 Ca 0.42 -2.05 -0.01 0.00 0.00 0.00 0.00 61.98 60.33 1q81 s VAL 96 Cb 0.33 -1.92 0.03 0.00 0.00 0.00 0.00 36.38 34.82 1q81 s VAL 96 CO 0.10 -0.45 0.05 -0.60 0.00 0.00 0.00 175.10 174.19 1q81 s ARG 97 N -3.19 -0.03 -0.13 2.72 3.52 -0.62 -3.56 118.95 117.66 1q81 s ARG 97 Ca 0.19 0.29 -0.29 0.00 -0.13 0.00 0.00 55.73 55.79 1q81 s ARG 97 Cb -0.03 -0.44 -0.02 0.00 -1.56 0.00 0.00 34.95 32.90 1q81 s ARG 97 CO 0.07 -0.27 1.24 0.08 -0.81 0.00 0.00 175.30 175.61 1q81 s VAL 98 N 1.76 4.28 -0.24 7.11 1.01 -0.77 0.44 120.40 134.00 1q81 s VAL 98 Ca -0.00 1.57 0.17 0.00 0.00 0.00 0.00 61.98 63.72 1q81 s VAL 98 Cb -0.12 -4.01 -0.24 0.00 0.00 0.00 0.00 36.38 32.00 1q81 s VAL 98 CO -0.03 -0.09 0.47 0.35 0.00 0.00 0.00 175.10 175.80 1q81 n THR 99 N 5.12 0.00 -3.78 3.92 -2.24 -0.60 -2.25 114.28 114.45 1q81 n THR 99 Ca 0.13 -0.32 -0.13 0.00 -2.27 0.00 0.00 64.05 61.47 1q81 n THR 99 Cb 0.45 0.35 -0.10 0.00 -2.10 0.00 0.00 70.33 68.94 1q81 n THR 99 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1q81 s ASP 100 N -3.60 -0.20 0.06 3.42 -1.08 -1.11 -4.97 116.67 109.19 1q81 s ASP 100 Ca -0.03 0.22 0.07 0.00 -0.52 0.00 0.00 52.55 52.29 1q81 s ASP 100 Cb 0.11 0.40 -0.04 0.00 -1.46 0.00 0.00 42.92 41.94 1q81 s ASP 100 CO 0.71 -0.32 -0.14 -0.76 0.52 0.00 0.00 175.17 175.18 1q81 s LEU 101 N -0.82 2.82 -0.41 -1.34 1.43 -1.26 -1.70 118.68 117.41 1q81 s LEU 101 Ca -0.09 -0.39 -0.15 0.00 -1.03 0.00 0.00 54.13 52.48 1q81 s LEU 101 Cb -0.05 -1.65 0.02 0.00 0.03 0.00 0.00 46.19 44.55 1q81 s LEU 101 CO 0.03 0.23 0.29 -0.62 0.23 0.00 0.00 176.35 176.51 1q81 s ASP 102 N -1.72 6.08 -0.30 2.29 -1.08 -1.26 -4.85 116.67 115.83 1q81 s ASP 102 Ca 0.17 -0.90 0.09 0.00 -0.52 0.00 0.00 52.55 51.39 1q81 s ASP 102 Cb -0.11 -2.15 0.51 0.00 -1.46 0.00 0.00 42.92 39.72 1q81 s ASP 102 CO 0.08 -0.44 1.48 0.18 0.52 0.00 0.00 175.17 176.99 1q81 n LEU 103 N 5.14 4.19 0.00 -1.34 4.77 -1.26 -4.65 117.00 123.86 1q81 n LEU 103 Ca -0.11 -3.78 0.02 0.00 -0.03 0.00 0.00 56.01 52.11 1q81 n LEU 103 Cb 0.47 -0.64 0.09 0.00 -2.33 0.00 0.00 43.42 41.01 1q81 n LEU 103 CO 0.41 1.26 0.48 -0.62 -1.33 0.00 0.00 177.39 177.59 1q81 n GLU 104 N -1.12 0.04 -3.65 3.23 1.02 -1.26 -4.42 120.64 114.49 1q81 n GLU 104 Ca 0.34 0.28 -0.39 0.00 -0.02 0.00 0.00 57.16 57.37 1q81 n GLU 104 Cb 1.05 -1.50 -0.12 0.00 -0.02 0.00 0.00 31.44 30.86 1q81 n GLU 104 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 1q81 s ASP 105 N -2.64 5.57 0.16 1.62 -1.08 -1.26 -4.97 116.67 114.08 1q81 s ASP 105 Ca 0.03 -0.60 -0.19 0.00 -0.52 0.00 0.00 52.55 51.28 1q81 s ASP 105 Cb 0.02 -2.00 0.08 0.00 -1.46 0.00 0.00 42.92 39.56 1q81 s ASP 105 CO 0.06 -0.22 1.65 -0.33 0.52 0.00 0.00 175.17 176.84 1q81 h GLU 106 N 8.36 -0.10 -0.34 4.34 5.08 -1.99 -1.62 114.58 128.31 1q81 h GLU 106 Ca -0.31 0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.12 1q81 h GLU 106 Cb 1.14 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 30.35 1q81 h GLU 106 CO 0.62 -0.07 -0.03 0.87 -1.00 0.00 0.00 179.01 179.40 1q81 h LYS 107 N -0.10 0.06 0.53 2.33 1.57 -1.94 1.19 116.57 120.20 1q81 h LYS 107 Ca 0.18 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.93 1q81 h LYS 107 Cb 0.38 -0.01 0.01 0.00 0.08 0.00 0.00 32.23 32.68 1q81 h LYS 107 CO -0.43 0.04 -0.26 -0.09 -0.57 0.00 0.00 179.45 178.14 1q81 h ARG 108 N 0.06 -0.69 -0.17 3.15 2.43 -1.84 -0.11 114.38 117.21 1q81 h ARG 108 Ca 0.17 0.05 0.04 0.00 -0.81 0.00 0.00 59.98 59.42 1q81 h ARG 108 Cb 0.24 0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 29.94 1q81 h ARG 108 CO -0.31 -0.43 0.12 1.49 -1.51 0.00 0.00 179.97 179.33 1q81 h GLU 109 N -0.78 0.05 -0.08 0.20 4.81 -0.97 0.38 114.58 118.19 1q81 h GLU 109 Ca -0.07 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.14 1q81 h GLU 109 Cb 0.58 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 29.94 1q81 h GLU 109 CO 0.12 0.03 0.01 0.00 -0.73 0.00 0.00 179.01 178.44 1q81 h ALA 110 N 1.91 0.10 -0.26 2.92 0.00 0.19 -1.93 119.26 122.21 1q81 h ALA 110 Ca 0.08 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1q81 h ALA 110 Cb 0.25 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1q81 h ALA 110 CO -0.01 -0.25 0.13 0.00 0.00 0.00 0.00 179.25 179.12 1q81 h ARG 111 N -0.11 0.36 -0.02 0.00 3.08 0.69 -2.23 114.38 116.16 1q81 h ARG 111 Ca 0.02 -0.05 0.04 0.00 0.07 0.00 0.00 59.98 60.06 1q81 h ARG 111 Cb 0.28 -0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.21 1q81 h ARG 111 CO 0.00 0.35 -0.34 -0.07 -1.07 0.00 0.00 179.97 178.84 1q81 h LEU 112 N 0.29 -1.03 0.10 3.04 3.38 -0.28 -3.19 115.31 117.62 1q81 h LEU 112 Ca 0.09 0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.19 1q81 h LEU 112 Cb 0.10 0.41 0.00 0.00 0.09 0.00 0.00 40.66 41.27 1q81 h LEU 112 CO -0.01 -0.39 -0.05 -0.33 0.09 0.00 0.00 178.44 177.75 1q81 h GLU 113 N -0.48 -0.13 -6.39 1.13 5.08 -1.31 -3.45 114.58 109.03 1q81 h GLU 113 Ca 0.07 0.01 -0.53 0.00 -1.00 0.00 0.00 59.36 57.90 1q81 h GLU 113 Cb 0.58 0.03 0.23 0.00 0.50 0.00 0.00 28.75 30.09 1q81 h GLU 113 CO -0.29 0.05 -1.31 -1.13 -1.00 0.00 0.00 179.01 175.33 1q81 n SER 114 N -5.08 -3.86 -0.51 1.42 3.41 -0.84 -4.90 113.62 103.26 1q81 n SER 114 Ca -0.08 0.21 0.05 0.00 -0.26 0.00 0.00 58.87 58.78 1q81 n SER 114 Cb 0.14 -0.95 0.11 0.00 -0.26 0.00 0.00 64.21 63.25 1q81 n SER 114 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1q81 n GLU 115 N 0.34 2.31 0.00 4.33 0.28 -1.26 -4.47 120.64 122.17 1q81 n GLU 115 Ca 0.02 -1.77 0.04 0.00 -0.16 0.00 0.00 57.16 55.29 1q81 n GLU 115 Cb 0.57 -1.22 -0.00 0.00 1.43 0.00 0.00 31.44 32.21 1q81 n GLU 115 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1q81 n ASP 116 N 0.42 1.07 -4.16 -1.84 8.00 -1.26 -5.01 116.55 113.77 1q81 n ASP 116 Ca 0.09 -1.03 -0.10 0.00 0.71 0.00 0.00 54.79 54.46 1q81 n ASP 116 Cb 0.37 0.49 -0.10 0.00 -0.02 0.00 0.00 41.12 41.85 1q81 n ASP 116 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1q81 s ASP 117 N -1.23 0.93 0.07 -2.24 -1.08 -1.26 -5.17 116.67 106.69 1q81 s ASP 117 Ca 0.07 -1.03 0.06 0.00 -0.52 0.00 0.00 52.55 51.13 1q81 s ASP 117 Cb 0.07 0.14 -0.03 0.00 -1.46 0.00 0.00 42.92 41.64 1q81 s ASP 117 CO 0.21 -0.53 -0.17 -0.94 0.52 0.00 0.00 175.17 174.26 1q81 s SER 118 N -3.03 2.07 0.00 -0.34 1.04 -1.26 -4.77 113.70 107.41 1q81 s SER 118 Ca 0.13 -0.58 0.09 0.00 0.48 0.00 0.00 55.95 56.07 1q81 s SER 118 Cb 0.06 -0.12 0.07 0.00 0.10 0.00 0.00 66.02 66.13 1q81 s SER 118 CO -0.05 0.04 0.77 0.00 0.98 0.00 0.00 173.24 174.98