#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u2f n ARG 2 N 0.00 -1.44 -3.95 0.00 3.00 -1.26 -4.77 116.66 108.24 1u2f n ARG 2 Ca 0.00 0.36 -0.35 0.00 -0.01 0.00 0.00 57.85 57.85 1u2f n ARG 2 Cb 0.00 -4.46 -0.09 0.00 0.00 0.00 0.00 32.46 27.91 1u2f n ARG 2 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 1u2f s ARG 3 N -1.46 3.91 0.23 5.56 6.06 -1.26 -2.53 118.95 129.46 1u2f s ARG 3 Ca 0.00 -0.30 0.11 0.00 -2.50 0.00 0.00 55.73 53.04 1u2f s ARG 3 Cb 0.00 -3.23 -0.05 0.00 0.06 0.00 0.00 34.95 31.73 1u2f s ARG 3 CO 0.00 0.36 -0.16 -0.51 -2.50 0.00 0.00 175.30 172.49 1u2f s LEU 4 N 0.14 2.70 0.05 -0.88 1.43 -0.88 -4.56 118.68 116.67 1u2f s LEU 4 Ca 0.06 -0.84 0.03 0.00 -1.03 0.00 0.00 54.13 52.35 1u2f s LEU 4 Cb -0.12 -1.31 -0.04 0.00 0.03 0.00 0.00 46.19 44.75 1u2f s LEU 4 CO 0.00 0.07 -0.00 -0.47 0.23 0.00 0.00 176.35 176.18 1u2f s TYR 5 N -2.08 3.02 0.13 0.29 6.14 -1.23 -1.26 117.35 122.36 1u2f s TYR 5 Ca 0.26 0.02 0.08 0.00 0.64 0.00 0.00 57.07 58.07 1u2f s TYR 5 Cb -0.07 -1.60 -0.04 0.00 0.42 0.00 0.00 41.96 40.68 1u2f s TYR 5 CO 0.14 0.46 -0.18 0.08 0.64 0.00 0.00 175.55 176.69 1u2f s VAL 6 N -1.20 1.67 0.25 3.14 1.01 0.19 0.39 120.40 125.85 1u2f s VAL 6 Ca 0.23 -1.72 0.01 0.00 0.00 0.00 0.00 61.98 60.49 1u2f s VAL 6 Cb -0.12 -1.65 -0.05 0.00 0.00 0.00 0.00 36.38 34.56 1u2f s VAL 6 CO 0.14 -0.24 0.10 -0.83 0.00 0.00 0.00 175.10 174.28 1u2f s GLY 7 N -2.32 1.71 -1.74 4.51 0.00 0.75 -2.27 107.32 107.96 1u2f s GLY 7 Ca 0.10 -1.84 0.00 0.00 0.00 0.00 0.00 44.72 42.99 1u2f s GLY 7 CO 0.05 -1.56 0.00 0.70 0.00 0.00 0.00 173.10 172.29 1u2f n ASN 8 N -0.46 -5.28 -4.88 1.64 3.02 -1.26 0.02 115.26 108.06 1u2f n ASN 8 Ca 0.00 0.19 -0.36 0.00 -0.03 0.00 0.00 54.58 54.38 1u2f n ASN 8 Cb 0.66 -4.37 -0.06 0.00 -0.61 0.00 0.00 39.78 35.40 1u2f n ASN 8 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1u2f s ILE 9 N -2.82 5.37 -1.05 2.41 -5.25 -1.26 -4.49 121.20 114.12 1u2f s ILE 9 Ca 0.00 0.26 -0.22 0.00 -0.99 0.00 0.00 60.65 59.69 1u2f s ILE 9 Cb 0.00 -3.51 0.04 0.00 2.95 0.00 0.00 42.46 41.95 1u2f s ILE 9 CO 0.00 0.51 1.54 -2.16 -1.79 0.00 0.00 174.94 173.04 1u2f s PRO 10 N -1.33 3.54 1.06 0.37 0.04 -1.26 -4.48 135.00 132.93 1u2f s PRO 10 Ca 0.21 -1.16 -0.20 0.00 0.04 0.00 0.00 61.00 59.89 1u2f s PRO 10 Cb -0.13 -5.36 -0.00 0.00 0.04 0.00 0.00 34.50 29.05 1u2f s PRO 10 CO 0.10 -2.34 -0.40 0.34 0.04 0.00 0.00 177.00 174.74 1u2f n PHE 11 N 9.35 -1.71 0.00 0.56 7.35 -1.26 -3.32 117.46 128.42 1u2f n PHE 11 Ca 0.36 0.27 0.00 0.00 -0.76 0.00 0.00 57.45 57.32 1u2f n PHE 11 Cb 0.50 -1.54 0.00 0.00 0.35 0.00 0.00 39.48 38.79 1u2f n PHE 11 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1u2f n GLY 12 N 2.44 2.98 3.34 7.13 0.00 -1.26 -5.03 105.19 114.78 1u2f n GLY 12 Ca 0.01 -0.80 -0.36 0.00 0.00 0.00 0.00 46.02 44.87 1u2f n GLY 12 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1u2f n ILE 13 N 0.00 0.85 -1.14 -0.61 0.00 -1.21 -4.97 119.36 112.28 1u2f n ILE 13 Ca 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 62.75 62.36 1u2f n ILE 13 Cb 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 39.64 39.17 1u2f n ILE 13 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 1u2f n THR 14 N -2.52 0.00 1.14 9.51 -2.24 -1.26 -4.91 114.28 114.00 1u2f n THR 14 Ca 0.07 0.00 0.10 0.00 -2.27 0.00 0.00 64.05 61.95 1u2f n THR 14 Cb 0.51 -1.88 0.35 0.00 -2.10 0.00 0.00 70.33 67.20 1u2f n THR 14 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 1u2f n GLU 15 N -0.91 1.79 -0.08 -0.78 2.13 -1.26 -4.24 120.64 117.29 1u2f n GLU 15 Ca 0.00 -1.19 -0.08 0.00 0.66 0.00 0.00 57.16 56.55 1u2f n GLU 15 Cb 0.00 -1.39 -0.04 0.00 0.27 0.00 0.00 31.44 30.28 1u2f n GLU 15 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 1u2f n GLU 16 N 0.41 0.47 0.00 5.31 1.02 -1.26 -3.41 120.64 123.18 1u2f n GLU 16 Ca 0.16 0.54 0.00 0.00 -0.02 0.00 0.00 57.16 57.84 1u2f n GLU 16 Cb 0.34 -1.71 0.00 0.00 -0.02 0.00 0.00 31.44 30.06 1u2f n GLU 16 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1u2f n ALA 17 N -3.58 -0.05 -0.26 0.62 0.00 -1.26 -0.07 120.51 115.90 1u2f n ALA 17 Ca -0.12 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.24 1u2f n ALA 17 Cb 0.35 0.27 -0.03 0.00 0.00 0.00 0.00 19.45 20.04 1u2f n ALA 17 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 1u2f h MET 18 N 0.00 -0.16 -0.06 0.00 2.86 -1.81 0.78 114.93 116.54 1u2f h MET 18 Ca 0.00 0.01 0.01 0.00 -2.06 0.00 0.00 59.70 57.66 1u2f h MET 18 Cb 0.00 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.69 1u2f h MET 18 CO 0.00 -0.10 -0.05 1.98 1.06 0.00 0.00 176.91 179.79 1u2f h MET 19 N -0.16 -0.02 0.00 1.72 -1.53 -1.42 0.90 114.93 114.41 1u2f h MET 19 Ca 0.20 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.46 1u2f h MET 19 Cb 0.55 0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.60 1u2f h MET 19 CO -0.77 -0.02 0.00 -3.47 0.14 0.00 0.00 176.91 172.80 1u2f n ASP 20 N -3.05 0.05 0.04 1.39 -0.08 0.90 -1.56 116.55 114.24 1u2f n ASP 20 Ca -0.00 0.52 -0.07 0.00 -1.51 0.00 0.00 54.79 53.73 1u2f n ASP 20 Cb 0.03 -0.53 -0.12 0.00 2.34 0.00 0.00 41.12 42.84 1u2f n ASP 20 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1u2f h PHE 21 N 0.00 0.00 0.10 -0.67 3.57 0.75 -2.46 116.94 118.23 1u2f h PHE 21 Ca 0.00 0.00 -0.35 0.00 3.53 0.00 0.00 57.97 61.15 1u2f h PHE 21 Cb 0.07 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 38.79 1u2f h PHE 21 CO 0.00 0.99 -1.95 1.19 -2.23 0.00 0.00 178.31 176.31 1u2f n PHE 22 N -3.28 1.16 0.05 0.41 3.01 0.03 -4.15 117.46 114.69 1u2f n PHE 22 Ca -0.04 0.27 -0.20 0.00 1.01 0.00 0.00 57.45 58.49 1u2f n PHE 22 Cb 0.96 -1.15 -0.11 0.00 -0.01 0.00 0.00 39.48 39.17 1u2f n PHE 22 CO 0.00 0.00 0.00 -2.95 1.01 0.00 0.00 176.76 174.82 1u2f h ASN 23 N -0.07 0.82 -0.78 4.37 7.08 -1.63 -2.90 115.58 122.47 1u2f h ASN 23 Ca -0.43 -0.78 0.23 0.00 -3.08 0.00 0.00 56.30 52.24 1u2f h ASN 23 Cb 1.94 -0.26 -0.03 0.00 -2.08 0.00 0.00 38.32 37.89 1u2f h ASN 23 CO 0.04 1.50 0.81 0.00 -2.08 0.00 0.00 177.43 177.71 1u2f h ALA 24 N 0.34 2.60 0.04 4.14 0.00 -1.64 1.82 119.26 126.57 1u2f h ALA 24 Ca -0.14 -0.03 -0.29 0.00 0.00 0.00 0.00 54.91 54.46 1u2f h ALA 24 Cb 1.69 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 19.51 1u2f h ALA 24 CO 0.20 -1.22 -1.55 1.96 0.00 0.00 0.00 179.25 178.64 1u2f h GLN 25 N 0.00 0.09 0.00 0.00 1.08 -1.68 -3.27 115.11 111.33 1u2f h GLN 25 Ca 0.37 -0.16 -0.06 0.00 -1.45 0.00 0.00 58.65 57.35 1u2f h GLN 25 Cb 2.00 0.06 -0.01 0.00 -0.05 0.00 0.00 27.48 29.48 1u2f h GLN 25 CO -0.00 0.83 -0.29 0.52 -0.95 0.00 0.00 178.83 178.93 1u2f h MET 26 N 0.03 0.00 0.00 1.46 2.86 0.28 -2.60 114.93 116.95 1u2f h MET 26 Ca -0.23 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.41 1u2f h MET 26 Cb 1.97 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.63 1u2f h MET 26 CO 0.11 0.29 0.00 0.54 1.06 0.00 0.00 176.91 178.92 1u2f n ARG 27 N -3.41 0.18 0.00 1.72 5.12 0.11 -2.09 116.66 118.29 1u2f n ARG 27 Ca 0.00 0.15 0.00 0.00 -1.93 0.00 0.00 57.85 56.07 1u2f n ARG 27 Cb 0.49 -1.71 0.00 0.00 -1.16 0.00 0.00 32.46 30.08 1u2f n ARG 27 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 1u2f n LEU 28 N -2.03 0.00 0.31 0.55 4.77 -0.98 -1.33 117.00 118.29 1u2f n LEU 28 Ca 0.06 0.21 0.19 0.00 -0.03 0.00 0.00 56.01 56.44 1u2f n LEU 28 Cb 0.40 0.00 1.02 0.00 -2.33 0.00 0.00 43.42 42.51 1u2f n LEU 28 CO 0.29 0.00 1.16 1.23 -1.33 0.00 0.00 177.39 178.74 1u2f h GLY 29 N 0.00 0.00 -0.09 -0.72 0.00 -1.80 -3.45 103.07 97.01 1u2f h GLY 29 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1u2f h GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1u2f n GLY 30 N -1.21 0.89 0.00 4.60 0.00 -0.44 -4.99 105.19 104.04 1u2f n GLY 30 Ca -0.02 -0.78 0.14 0.00 0.00 0.00 0.00 46.02 45.36 1u2f n GLY 30 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1u2f n LEU 31 N -0.04 0.07 -3.79 0.99 4.77 -0.89 -4.75 117.00 113.37 1u2f n LEU 31 Ca 0.00 0.42 -0.14 0.00 -0.03 0.00 0.00 56.01 56.25 1u2f n LEU 31 Cb 0.01 -0.45 -0.16 0.00 -2.33 0.00 0.00 43.42 40.50 1u2f n LEU 31 CO 0.00 0.02 -0.35 0.42 -1.33 0.00 0.00 177.39 176.15 1u2f s THR 32 N -2.97 -0.05 -0.45 -5.08 -4.23 -1.26 -4.97 115.64 96.62 1u2f s THR 32 Ca 0.15 0.18 0.09 0.00 -1.18 0.00 0.00 61.69 60.92 1u2f s THR 32 Cb 0.19 -0.07 0.31 0.00 1.34 0.00 0.00 72.50 74.26 1u2f s THR 32 CO 0.55 0.07 0.71 0.00 -0.54 0.00 0.00 174.62 175.42 1u2f n GLN 33 N 4.00 1.54 -4.45 3.99 6.02 -1.26 -4.98 117.38 122.23 1u2f n GLN 33 Ca -0.25 -3.79 -0.23 0.00 -0.01 0.00 0.00 57.00 52.71 1u2f n GLN 33 Cb 0.52 -1.74 -0.08 0.00 1.02 0.00 0.00 30.24 29.95 1u2f n GLN 33 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1u2f s ALA 34 N -2.28 2.59 -0.88 -1.58 0.00 -1.26 -5.02 121.76 113.34 1u2f s ALA 34 Ca 0.40 -1.47 -0.07 0.00 0.00 0.00 0.00 51.96 50.82 1u2f s ALA 34 Cb 0.26 0.92 -0.14 0.00 0.00 0.00 0.00 23.12 24.16 1u2f s ALA 34 CO -0.09 -0.41 2.94 -0.35 0.00 0.00 0.00 175.76 177.84 1u2f n PRO 35 N -0.81 2.68 -3.44 0.00 -0.04 -1.26 -4.77 135.00 127.36 1u2f n PRO 35 Ca -0.03 -1.56 0.00 0.00 -0.04 0.00 0.00 63.50 61.87 1u2f n PRO 35 Cb 0.65 -2.41 0.00 0.00 -0.04 0.00 0.00 33.50 31.70 1u2f n PRO 35 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1u2f n GLY 36 N 3.21 -0.61 3.61 0.55 0.00 -1.26 -5.17 105.19 105.53 1u2f n GLY 36 Ca 0.57 -0.84 -0.28 0.00 0.00 0.00 0.00 46.02 45.47 1u2f n GLY 36 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1u2f s ASN 37 N -4.00 3.57 0.00 1.61 -0.87 -1.26 -4.97 114.94 109.03 1u2f s ASN 37 Ca 0.00 -1.46 0.00 0.00 -1.57 0.00 0.00 52.86 49.83 1u2f s ASN 37 Cb 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 41.25 41.18 1u2f s ASN 37 CO 0.00 -0.61 0.10 -0.81 -2.57 0.00 0.00 177.10 173.21 1u2f n PRO 38 N -0.98 0.00 -1.51 -0.60 -0.04 -1.26 -4.85 135.00 125.76 1u2f n PRO 38 Ca -0.08 0.33 -0.39 0.00 -0.04 0.00 0.00 63.50 63.32 1u2f n PRO 38 Cb 0.67 -0.89 0.03 0.00 -0.04 0.00 0.00 33.50 33.27 1u2f n PRO 38 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 1u2f n VAL 39 N -1.49 2.48 0.00 0.52 0.31 -1.26 -3.69 118.33 115.19 1u2f n VAL 39 Ca 0.00 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.83 1u2f n VAL 39 Cb 0.00 -0.80 0.00 0.00 -0.91 0.00 0.00 33.84 32.13 1u2f n VAL 39 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1u2f n LEU 40 N 0.37 1.67 -3.65 7.52 7.94 0.41 -4.80 117.00 126.47 1u2f n LEU 40 Ca 0.12 0.00 -0.28 0.00 -1.11 0.00 0.00 56.01 54.73 1u2f n LEU 40 Cb 0.45 0.00 -0.16 0.00 0.53 0.00 0.00 43.42 44.25 1u2f n LEU 40 CO 0.52 0.28 -0.34 0.00 -1.11 0.00 0.00 177.39 176.74 1u2f s ALA 41 N -1.66 0.88 -0.66 1.96 0.00 -0.63 -4.95 121.76 116.70 1u2f s ALA 41 Ca 0.00 -0.96 0.06 0.00 0.00 0.00 0.00 51.96 51.06 1u2f s ALA 41 Cb 0.00 -1.31 0.23 0.00 0.00 0.00 0.00 23.12 22.04 1u2f s ALA 41 CO 0.00 -1.43 0.70 0.28 0.00 0.00 0.00 175.76 175.31 1u2f n VAL 42 N 5.11 2.24 -1.64 0.00 0.31 -1.26 0.16 118.33 123.26 1u2f n VAL 42 Ca -0.06 -5.16 -0.32 0.00 -0.01 0.00 0.00 64.34 58.79 1u2f n VAL 42 Cb 0.45 -2.12 0.05 0.00 -0.91 0.00 0.00 33.84 31.31 1u2f n VAL 42 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 1u2f s GLN 43 N -2.26 2.77 0.40 5.55 -0.21 -1.19 -4.71 119.66 120.00 1u2f s GLN 43 Ca 0.37 1.21 0.08 0.00 0.02 0.00 0.00 55.36 57.04 1u2f s GLN 43 Cb 0.11 -1.96 -0.02 0.00 1.00 0.00 0.00 33.01 32.14 1u2f s GLN 43 CO -0.05 -1.25 0.39 0.42 -2.12 0.00 0.00 175.29 172.68 1u2f s ILE 44 N -2.65 2.91 0.03 1.08 1.09 -1.26 -1.79 121.20 120.61 1u2f s ILE 44 Ca 0.63 -1.30 0.05 0.00 -1.10 0.00 0.00 60.65 58.93 1u2f s ILE 44 Cb -0.17 -3.05 -0.02 0.00 -1.06 0.00 0.00 42.46 38.16 1u2f s ILE 44 CO 0.47 -0.04 -0.15 0.21 -0.10 0.00 0.00 174.94 175.33 1u2f s ASN 45 N -4.13 1.78 0.00 3.58 2.47 0.40 -4.92 114.94 114.12 1u2f s ASN 45 Ca 0.47 -0.42 0.00 0.00 0.42 0.00 0.00 52.86 53.33 1u2f s ASN 45 Cb -0.05 -0.14 0.00 0.00 -1.45 0.00 0.00 41.25 39.62 1u2f s ASN 45 CO 0.28 0.08 0.00 0.00 -3.72 0.00 0.00 177.10 173.75 1u2f n GLN 46 N 2.08 3.43 0.00 0.43 6.02 -1.26 -2.12 117.38 125.95 1u2f n GLN 46 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.82 1u2f n GLN 46 Cb 0.55 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.81 1u2f n GLN 46 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1u2f n ASP 47 N 0.00 0.00 0.33 1.08 8.00 -1.26 -1.32 116.55 123.38 1u2f n ASP 47 Ca 0.00 0.00 0.14 0.00 0.71 0.00 0.00 54.79 55.64 1u2f n ASP 47 Cb 0.00 0.00 0.74 0.00 -0.02 0.00 0.00 41.12 41.84 1u2f n ASP 47 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 1u2f h LYS 48 N 0.00 0.00 -2.91 -1.24 1.79 -2.02 -3.46 116.57 108.73 1u2f h LYS 48 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1u2f h LYS 48 Cb 0.00 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1u2f h LYS 48 CO 0.00 0.00 0.00 0.09 -1.08 0.00 0.00 179.45 178.46 1u2f n ASN 49 N -2.81 -1.94 -3.94 0.86 3.02 -0.43 -4.92 115.26 105.10 1u2f n ASN 49 Ca -0.02 0.00 -0.09 0.00 -0.03 0.00 0.00 54.58 54.44 1u2f n ASN 49 Cb 0.42 -0.97 -0.05 0.00 -0.61 0.00 0.00 39.78 38.58 1u2f n ASN 49 CO 0.00 0.00 0.00 0.72 -2.62 0.00 0.00 177.26 175.36 1u2f s PHE 50 N 0.00 0.21 0.17 3.10 -0.71 -0.90 -4.20 117.98 115.65 1u2f s PHE 50 Ca 0.00 -0.58 -0.01 0.00 -1.04 0.00 0.00 56.93 55.30 1u2f s PHE 50 Cb 0.00 0.28 -0.04 0.00 -1.21 0.00 0.00 43.02 42.05 1u2f s PHE 50 CO 0.00 -1.00 0.09 0.00 -1.34 0.00 0.00 175.22 172.97 1u2f s ALA 51 N -3.98 1.10 0.05 1.99 0.00 -0.96 0.15 121.76 120.11 1u2f s ALA 51 Ca 0.18 -1.61 0.03 0.00 0.00 0.00 0.00 51.96 50.56 1u2f s ALA 51 Cb -0.01 1.10 -0.03 0.00 0.00 0.00 0.00 23.12 24.18 1u2f s ALA 51 CO 0.06 -0.52 -0.10 -0.06 0.00 0.00 0.00 175.76 175.14 1u2f s PHE 52 N -4.05 0.83 -0.19 0.00 0.08 -0.74 0.53 117.98 114.44 1u2f s PHE 52 Ca 0.32 -0.48 0.01 0.00 0.12 0.00 0.00 56.93 56.90 1u2f s PHE 52 Cb 0.07 -0.49 0.04 0.00 -0.57 0.00 0.00 43.02 42.07 1u2f s PHE 52 CO 0.07 -0.04 -0.13 -0.51 -0.10 0.00 0.00 175.22 174.52 1u2f s LEU 53 N -1.58 2.24 -0.25 -0.37 1.43 -0.39 -3.18 118.68 116.57 1u2f s LEU 53 Ca -0.07 -0.81 -0.14 0.00 -1.03 0.00 0.00 54.13 52.07 1u2f s LEU 53 Cb -0.10 -1.29 -0.04 0.00 0.03 0.00 0.00 46.19 44.79 1u2f s LEU 53 CO 0.01 -0.11 0.35 -0.70 0.23 0.00 0.00 176.35 176.13 1u2f s GLU 54 N 1.37 4.06 -0.23 1.70 2.12 0.43 -2.07 118.70 126.08 1u2f s GLU 54 Ca 0.00 0.04 -0.06 0.00 0.36 0.00 0.00 54.97 55.31 1u2f s GLU 54 Cb -0.15 -3.61 -0.02 0.00 0.26 0.00 0.00 34.13 30.60 1u2f s GLU 54 CO -0.09 -0.17 0.03 -0.06 -0.54 0.00 0.00 175.26 174.43 1u2f s PHE 55 N 1.74 3.05 -2.37 5.30 0.08 -1.05 0.15 117.98 124.89 1u2f s PHE 55 Ca 0.15 -0.54 0.28 0.00 0.12 0.00 0.00 56.93 56.94 1u2f s PHE 55 Cb -0.15 -2.17 0.96 0.00 -0.57 0.00 0.00 43.02 41.09 1u2f s PHE 55 CO 0.09 -0.37 1.69 -2.13 -0.10 0.00 0.00 175.22 174.41 1u2f n ARG 56 N 4.72 1.52 0.00 0.44 0.63 -1.24 -4.63 116.66 118.11 1u2f n ARG 56 Ca -0.17 -0.90 0.00 0.00 -0.92 0.00 0.00 57.85 55.86 1u2f n ARG 56 Cb 0.51 -1.48 0.00 0.00 0.45 0.00 0.00 32.46 31.94 1u2f n ARG 56 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1u2f n SER 57 N 0.05 0.00 -4.65 6.15 2.88 -1.26 -5.09 113.62 111.69 1u2f n SER 57 Ca 0.17 0.00 -0.61 0.00 -1.33 0.00 0.00 58.87 57.10 1u2f n SER 57 Cb 0.36 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.74 1u2f n SER 57 CO 0.00 0.00 0.00 0.55 -1.23 0.00 0.00 175.04 174.36 1u2f n VAL 58 N -0.96 0.07 -1.37 2.46 3.14 -1.26 -4.79 118.33 115.61 1u2f n VAL 58 Ca 0.00 -0.01 -0.31 0.00 -2.96 0.00 0.00 64.34 61.06 1u2f n VAL 58 Cb 0.00 -0.58 0.05 0.00 -1.06 0.00 0.00 33.84 32.25 1u2f n VAL 58 CO 0.00 0.00 0.00 0.47 -6.46 0.00 0.00 176.83 170.84 1u2f n ASP 59 N 3.44 7.25 0.00 6.55 9.92 -1.26 -4.09 116.55 138.36 1u2f n ASP 59 Ca 0.25 -3.57 0.00 0.00 -0.53 0.00 0.00 54.79 50.95 1u2f n ASP 59 Cb 0.05 -1.05 0.00 0.00 -0.64 0.00 0.00 41.12 39.49 1u2f n ASP 59 CO 0.00 0.00 0.00 1.21 0.13 0.00 0.00 177.20 178.54 1u2f n GLU 60 N -0.34 -0.46 -0.20 -1.24 2.13 -1.26 -4.72 120.64 114.55 1u2f n GLU 60 Ca 0.52 -0.52 0.29 0.00 0.66 0.00 0.00 57.16 58.11 1u2f n GLU 60 Cb 0.54 -0.92 0.55 0.00 0.27 0.00 0.00 31.44 31.89 1u2f n GLU 60 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1u2f h THR 61 N 0.21 0.09 0.11 6.31 1.03 -1.90 2.04 112.91 120.79 1u2f h THR 61 Ca 0.00 0.00 -0.29 0.00 -0.01 0.00 0.00 66.41 66.11 1u2f h THR 61 Cb 0.14 0.16 -0.01 0.00 -1.07 0.00 0.00 68.15 67.37 1u2f h THR 61 CO 0.00 0.00 -1.48 0.00 -0.01 0.00 0.00 175.52 174.03 1u2f h THR 62 N 0.00 0.98 0.00 0.00 1.03 -1.94 -3.36 112.91 109.62 1u2f h THR 62 Ca 0.48 -2.39 0.00 0.00 -0.01 0.00 0.00 66.41 64.49 1u2f h THR 62 Cb 2.60 2.67 0.00 0.00 -1.07 0.00 0.00 68.15 72.34 1u2f h THR 62 CO -0.01 0.71 -0.52 1.56 -0.01 0.00 0.00 175.52 177.26 1u2f h GLN 63 N -0.29 0.00 -1.10 0.00 4.20 -0.47 -3.31 115.11 114.15 1u2f h GLN 63 Ca -0.32 0.00 0.31 0.00 0.06 0.00 0.00 58.65 58.70 1u2f h GLN 63 Cb 1.78 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 29.51 1u2f h GLN 63 CO 0.05 0.00 0.78 0.00 -0.67 0.00 0.00 178.83 178.99 1u2f h ALA 64 N 2.36 2.94 0.00 3.87 0.00 0.28 2.22 119.26 130.93 1u2f h ALA 64 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1u2f h ALA 64 Cb 0.82 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1u2f h ALA 64 CO 0.00 -1.27 0.13 0.52 0.00 0.00 0.00 179.25 178.63 1u2f h MET 65 N 0.05 0.00 -0.46 0.00 2.86 -1.79 0.47 114.93 116.06 1u2f h MET 65 Ca 0.53 0.00 0.08 0.00 -2.06 0.00 0.00 59.70 58.25 1u2f h MET 65 Cb 2.03 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.66 1u2f h MET 65 CO -0.04 0.00 0.31 0.00 1.06 0.00 0.00 176.91 178.24 1u2f h ALA 66 N 1.74 2.07 -0.02 6.32 0.00 0.34 0.73 119.26 130.45 1u2f h ALA 66 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1u2f h ALA 66 Cb 0.25 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1u2f h ALA 66 CO 0.00 -0.17 0.00 1.19 0.00 0.00 0.00 179.25 180.27 1u2f n PHE 67 N -4.47 0.02 -1.43 0.00 3.72 0.15 -4.84 117.46 110.62 1u2f n PHE 67 Ca 0.07 -0.01 -0.45 0.00 -0.05 0.00 0.00 57.45 57.01 1u2f n PHE 67 Cb 0.33 0.00 -0.14 0.00 -0.94 0.00 0.00 39.48 38.72 1u2f n PHE 67 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1u2f n ASP 68 N -0.69 0.39 0.00 4.37 2.03 0.26 -1.13 116.55 121.78 1u2f n ASP 68 Ca 0.15 0.29 0.00 0.00 0.52 0.00 0.00 54.79 55.75 1u2f n ASP 68 Cb 0.09 -0.91 0.00 0.00 -0.72 0.00 0.00 41.12 39.59 1u2f n ASP 68 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1u2f n GLY 69 N 6.67 1.94 6.71 0.27 0.00 -1.23 -4.78 105.19 114.78 1u2f n GLY 69 Ca 0.63 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1u2f n GLY 69 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1u2f n ILE 70 N 0.00 0.00 -3.49 -0.61 3.06 -0.29 -2.09 119.36 115.94 1u2f n ILE 70 Ca 0.00 0.00 -0.08 0.00 -2.50 0.00 0.00 62.75 60.17 1u2f n ILE 70 Cb 0.00 0.00 -0.08 0.00 0.54 0.00 0.00 39.64 40.10 1u2f n ILE 70 CO 0.00 0.00 0.00 -0.63 -2.50 0.00 0.00 176.55 173.42 1u2f s ILE 71 N 0.00 -0.65 -0.09 9.51 -1.09 -1.26 -4.49 121.20 123.13 1u2f s ILE 71 Ca 0.00 0.05 0.03 0.00 -2.23 0.00 0.00 60.65 58.51 1u2f s ILE 71 Cb 0.00 -0.75 0.00 0.00 -1.58 0.00 0.00 42.46 40.13 1u2f s ILE 71 CO 0.00 -0.02 -0.20 0.12 -1.23 0.00 0.00 174.94 173.61 1u2f s PHE 72 N 2.60 2.20 -1.64 3.97 5.36 -1.03 -4.71 117.98 124.73 1u2f s PHE 72 Ca 0.06 -0.89 -0.18 0.00 -0.96 0.00 0.00 56.93 54.95 1u2f s PHE 72 Cb -0.14 -1.50 0.16 0.00 -0.34 0.00 0.00 43.02 41.20 1u2f s PHE 72 CO -0.15 -0.38 0.69 0.94 -1.46 0.00 0.00 175.22 174.86 1u2f n GLN 73 N 3.66 -2.66 -3.31 10.12 7.27 -1.26 -0.99 117.38 130.21 1u2f n GLN 73 Ca -0.20 0.32 -0.17 0.00 0.07 0.00 0.00 57.00 57.02 1u2f n GLN 73 Cb 0.52 -5.01 0.06 0.00 2.41 0.00 0.00 30.24 28.22 1u2f n GLN 73 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1u2f n GLY 74 N -1.26 -1.15 3.60 1.69 0.00 -1.26 -5.01 105.19 101.80 1u2f n GLY 74 Ca 0.08 0.56 -0.02 0.00 0.00 0.00 0.00 46.02 46.64 1u2f n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1u2f s GLN 75 N -4.54 0.38 0.97 1.61 2.00 -0.16 -5.15 119.66 114.78 1u2f s GLN 75 Ca 0.43 0.71 -0.14 0.00 -2.00 0.00 0.00 55.36 54.36 1u2f s GLN 75 Cb -0.07 0.17 0.02 0.00 0.80 0.00 0.00 33.01 33.93 1u2f s GLN 75 CO 0.76 -0.09 0.24 0.45 -0.50 0.00 0.00 175.29 176.15 1u2f n SER 76 N 4.01 -2.48 -1.97 6.67 2.88 -1.26 -2.46 113.62 119.00 1u2f n SER 76 Ca -0.17 0.27 -0.05 0.00 -1.33 0.00 0.00 58.87 57.59 1u2f n SER 76 Cb 0.56 -1.14 -0.01 0.00 -0.75 0.00 0.00 64.21 62.87 1u2f n SER 76 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1u2f n LEU 77 N -0.88 0.00 -3.17 2.46 4.77 -0.89 -4.60 117.00 114.69 1u2f n LEU 77 Ca 0.05 -0.60 0.03 0.00 -0.03 0.00 0.00 56.01 55.46 1u2f n LEU 77 Cb 0.55 0.19 -0.00 0.00 -2.33 0.00 0.00 43.42 41.82 1u2f n LEU 77 CO 0.51 -0.09 0.10 -0.75 -1.33 0.00 0.00 177.39 175.83 1u2f s LYS 78 N -2.30 0.66 0.42 3.23 2.20 0.10 -3.58 119.74 120.48 1u2f s LYS 78 Ca 0.04 0.22 -0.21 0.00 -0.36 0.00 0.00 55.97 55.65 1u2f s LYS 78 Cb 0.00 0.19 -0.11 0.00 -1.51 0.00 0.00 37.83 36.40 1u2f s LYS 78 CO 0.03 -1.10 0.95 0.42 -0.36 0.00 0.00 175.35 175.29 1u2f s ILE 79 N 2.43 4.34 0.33 5.43 1.01 -1.26 0.27 121.20 133.75 1u2f s ILE 79 Ca 0.13 1.50 0.03 0.00 0.00 0.00 0.00 60.65 62.30 1u2f s ILE 79 Cb -0.07 -3.63 -0.01 0.00 0.01 0.00 0.00 42.46 38.76 1u2f s ILE 79 CO -0.18 -0.28 0.11 0.54 0.00 0.00 0.00 174.94 175.13 1u2f n ARG 80 N -0.56 0.67 -3.90 2.79 1.74 0.16 -4.88 116.66 112.68 1u2f n ARG 80 Ca 0.07 -2.77 -0.33 0.00 -0.77 0.00 0.00 57.85 54.06 1u2f n ARG 80 Cb 0.54 1.46 -0.13 0.00 -1.02 0.00 0.00 32.46 33.31 1u2f n ARG 80 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 1u2f s ARG 81 N -3.25 1.91 0.00 5.56 0.52 -1.26 -3.49 118.95 118.94 1u2f s ARG 81 Ca 0.16 -2.21 -0.05 0.00 -0.52 0.00 0.00 55.73 53.10 1u2f s ARG 81 Cb 0.01 -3.40 -0.23 0.00 0.52 0.00 0.00 34.95 31.85 1u2f s ARG 81 CO 0.11 -1.06 3.18 -0.35 0.02 0.00 0.00 175.30 177.21 1u2f n PRO 82 N 3.82 1.72 0.00 3.54 -0.04 -1.26 -3.58 135.00 139.19 1u2f n PRO 82 Ca 0.04 -0.85 0.00 0.00 -0.04 0.00 0.00 63.50 62.64 1u2f n PRO 82 Cb 0.38 -1.92 0.00 0.00 -0.04 0.00 0.00 33.50 31.92 1u2f n PRO 82 CO 0.00 0.00 0.00 1.58 -0.04 0.00 0.00 175.50 177.04 1u2f n HIS 83 N 2.56 0.00 -4.16 0.54 -0.00 -1.26 -5.01 115.22 107.89 1u2f n HIS 83 Ca 0.37 0.00 -0.40 0.00 0.46 0.00 0.00 57.72 58.14 1u2f n HIS 83 Cb 0.79 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 30.63 1u2f n HIS 83 CO 0.00 0.00 0.00 -0.40 0.46 0.00 0.00 176.34 176.40 1u2f n ASP 84 N -1.48 -2.16 -4.85 0.26 5.68 -1.24 -4.89 116.55 107.87 1u2f n ASP 84 Ca 0.00 -1.28 -0.31 0.00 -0.50 0.00 0.00 54.79 52.70 1u2f n ASP 84 Cb 0.25 -1.70 0.02 0.00 -1.14 0.00 0.00 41.12 38.55 1u2f n ASP 84 CO 0.00 0.00 0.00 -0.72 -1.33 0.00 0.00 177.20 175.15 1u2f s TYR 85 N -3.86 3.47 -0.08 2.11 1.13 -1.26 -4.51 117.35 114.35 1u2f s TYR 85 Ca 0.30 1.34 -0.01 0.00 -1.41 0.00 0.00 57.07 57.29 1u2f s TYR 85 Cb -0.16 -2.77 0.00 0.00 -1.10 0.00 0.00 41.96 37.93 1u2f s TYR 85 CO 0.98 -0.83 0.01 1.04 -2.51 0.00 0.00 175.55 174.24 1u2f n GLN 86 N -2.78 -1.31 -2.44 -3.49 6.02 -1.26 -4.75 117.38 107.37 1u2f n GLN 86 Ca 0.06 1.41 -0.39 0.00 -0.01 0.00 0.00 57.00 58.07 1u2f n GLN 86 Cb 0.54 -2.16 -0.03 0.00 1.02 0.00 0.00 30.24 29.60 1u2f n GLN 86 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 1u2f s PRO 87 N -1.03 3.23 -0.82 -1.09 0.04 -1.26 -4.92 135.00 129.16 1u2f s PRO 87 Ca -0.01 -0.55 -0.33 0.00 0.04 0.00 0.00 61.00 60.14 1u2f s PRO 87 Cb 0.00 -4.84 -0.19 0.00 0.04 0.00 0.00 34.50 29.51 1u2f s PRO 87 CO 0.22 -2.39 2.53 -0.11 0.04 0.00 0.00 177.00 177.29 1u2f n LEU 88 N 10.09 0.66 -4.87 -3.56 7.94 -1.26 -4.87 117.00 121.13 1u2f n LEU 88 Ca 0.23 0.23 -0.29 0.00 -1.11 0.00 0.00 56.01 55.07 1u2f n LEU 88 Cb 0.50 -0.99 0.12 0.00 0.53 0.00 0.00 43.42 43.58 1u2f n LEU 88 CO 0.67 -0.81 0.78 -2.16 -1.11 0.00 0.00 177.39 174.77 1u2f s PRO 89 N 8.18 1.46 0.00 1.96 0.04 -1.26 -5.29 135.00 140.09 1u2f s PRO 89 Ca 1.28 0.07 0.00 0.00 0.04 0.00 0.00 61.00 62.39 1u2f s PRO 89 Cb -1.19 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 31.45 1u2f s PRO 89 CO 0.50 -1.94 0.00 0.41 0.04 0.00 0.00 177.00 176.02