#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j03 n PRO 0 N 0.00 0.76 0.04 1.61 -0.04 -1.26 -4.95 135.00 131.16 1j03 n PRO 0 Ca 0.00 0.00 -0.06 0.00 -0.04 0.00 0.00 63.50 63.40 1j03 n PRO 0 Cb 0.00 0.00 0.13 0.00 -0.04 0.00 0.00 33.50 33.59 1j03 n PRO 0 CO 0.00 0.00 0.00 0.52 -0.04 0.00 0.00 175.50 175.98 1j03 h MET 1 N 0.00 0.42 -4.52 0.54 2.86 -1.95 -3.48 114.93 108.81 1j03 h MET 1 Ca 0.00 -0.23 0.00 0.00 -2.06 0.00 0.00 59.70 57.41 1j03 h MET 1 Cb 0.00 0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.67 1j03 h MET 1 CO 0.00 0.79 -0.82 0.39 1.06 0.00 0.00 176.91 178.33 1j03 n GLU 2 N -4.00 -4.46 -4.27 1.72 1.02 -1.26 -4.93 120.64 104.47 1j03 n GLU 2 Ca -0.02 3.20 -0.34 0.00 -0.02 0.00 0.00 57.16 59.98 1j03 n GLU 2 Cb 0.53 -3.96 -0.12 0.00 -0.02 0.00 0.00 31.44 27.88 1j03 n GLU 2 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 1j03 s PHE 3 N -0.49 3.06 0.61 -0.32 0.40 -1.01 -4.86 117.98 115.36 1j03 s PHE 3 Ca 0.00 -0.29 -0.11 0.00 -0.60 0.00 0.00 56.93 55.93 1j03 s PHE 3 Cb 0.00 -2.01 -0.04 0.00 0.51 0.00 0.00 43.02 41.48 1j03 s PHE 3 CO 0.00 -0.07 1.01 0.95 0.70 0.00 0.00 175.22 177.82 1j03 s THR 4 N 0.53 4.71 0.54 0.64 -4.23 -1.26 -2.83 115.64 113.74 1j03 s THR 4 Ca -0.02 0.87 0.28 0.00 -1.18 0.00 0.00 61.69 61.64 1j03 s THR 4 Cb -0.14 -3.86 0.43 0.00 1.34 0.00 0.00 72.50 70.27 1j03 s THR 4 CO 0.02 -1.10 1.95 0.00 -0.54 0.00 0.00 174.62 174.95 1j03 h ALA 5 N -0.21 2.56 -0.09 3.99 0.00 -1.93 1.38 119.26 124.96 1j03 h ALA 5 Ca -0.44 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.39 1j03 h ALA 5 Cb 1.19 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1j03 h ALA 5 CO 0.62 -0.81 -0.17 0.93 0.00 0.00 0.00 179.25 179.81 1j03 h GLU 6 N 0.00 0.27 -0.05 0.00 3.07 -1.96 0.43 114.58 116.35 1j03 h GLU 6 Ca 0.30 -0.17 -0.17 0.00 -0.50 0.00 0.00 59.36 58.82 1j03 h GLU 6 Cb 1.27 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 29.19 1j03 h GLU 6 CO -0.00 0.76 -0.72 0.37 -1.40 0.00 0.00 179.01 178.02 1j03 h GLN 7 N -0.19 0.25 0.00 2.33 4.15 -1.14 -2.91 115.11 117.60 1j03 h GLN 7 Ca 0.00 -0.21 -0.08 0.00 0.77 0.00 0.00 58.65 59.13 1j03 h GLN 7 Cb 0.75 0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.48 1j03 h GLN 7 CO 0.04 0.87 -0.39 1.25 -1.93 0.00 0.00 178.83 178.67 1j03 h LEU 8 N 0.17 0.00 -0.01 -2.39 5.85 0.17 -2.80 115.31 116.30 1j03 h LEU 8 Ca -0.02 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.70 1j03 h LEU 8 Cb 1.28 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.31 1j03 h LEU 8 CO 0.11 0.39 -0.00 -1.20 -0.34 0.00 0.00 178.44 177.40 1j03 n SER 9 N -3.26 0.01 -0.43 1.25 7.64 0.15 -2.72 113.62 116.26 1j03 n SER 9 Ca 0.02 -0.87 0.09 0.00 1.01 0.00 0.00 58.87 59.12 1j03 n SER 9 Cb 0.64 -0.04 0.19 0.00 -1.01 0.00 0.00 64.21 63.99 1j03 n SER 9 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1j03 n GLN 10 N -1.04 1.93 -2.74 1.43 10.64 -1.06 -4.66 117.38 121.89 1j03 n GLN 10 Ca 0.22 -2.72 -0.13 0.00 -1.83 0.00 0.00 57.00 52.54 1j03 n GLN 10 Cb 0.13 -1.65 0.01 0.00 -0.86 0.00 0.00 30.24 27.88 1j03 n GLN 10 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 1j03 n TYR 11 N -1.07 1.36 -0.37 2.61 4.01 -1.10 -4.71 117.16 117.90 1j03 n TYR 11 Ca 0.19 -3.05 0.07 0.00 -0.16 0.00 0.00 57.90 54.94 1j03 n TYR 11 Cb 0.75 -0.35 0.19 0.00 -0.31 0.00 0.00 39.34 39.62 1j03 n TYR 11 CO 0.00 0.00 0.00 0.27 -0.46 0.00 0.00 176.86 176.67 1j03 n ASN 12 N -0.06 3.24 -1.76 7.72 0.23 -1.26 -0.09 115.26 123.29 1j03 n ASN 12 Ca 0.16 -2.22 -0.01 0.00 -0.53 0.00 0.00 54.58 51.98 1j03 n ASN 12 Cb 0.76 -0.32 -0.01 0.00 -2.08 0.00 0.00 39.78 38.13 1j03 n ASN 12 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1j03 n GLY 13 N 0.39 -3.93 0.00 4.83 0.00 -1.26 -3.52 105.19 101.70 1j03 n GLY 13 Ca 0.15 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1j03 n GLY 13 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1j03 n THR 14 N 0.69 0.00 -0.04 2.61 5.66 -1.26 -1.54 114.28 120.40 1j03 n THR 14 Ca -0.10 0.00 -0.03 0.00 -3.05 0.00 0.00 64.05 60.87 1j03 n THR 14 Cb 0.15 0.00 0.03 0.00 -1.55 0.00 0.00 70.33 68.96 1j03 n THR 14 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 1j03 n ASP 15 N 0.00 -1.79 0.00 1.09 -0.08 -1.26 -4.92 116.55 109.59 1j03 n ASP 15 Ca 0.00 -0.08 0.00 0.00 -1.51 0.00 0.00 54.79 53.20 1j03 n ASP 15 Cb 0.00 -0.11 0.00 0.00 2.34 0.00 0.00 41.12 43.35 1j03 n ASP 15 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1j03 n GLU 16 N -1.80 0.00 -0.75 -0.67 4.71 -1.26 -4.30 120.64 116.56 1j03 n GLU 16 Ca 0.01 0.06 0.06 0.00 -0.01 0.00 0.00 57.16 57.28 1j03 n GLU 16 Cb 0.06 -0.61 0.18 0.00 -1.01 0.00 0.00 31.44 30.05 1j03 n GLU 16 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 1j03 n SER 17 N -0.17 1.59 -4.76 1.62 7.64 -1.26 -5.07 113.62 113.21 1j03 n SER 17 Ca 0.00 -3.59 -0.41 0.00 1.01 0.00 0.00 58.87 55.88 1j03 n SER 17 Cb 0.00 -0.49 -0.00 0.00 -1.01 0.00 0.00 64.21 62.71 1j03 n SER 17 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1j03 n LYS 18 N -0.84 2.54 -1.57 1.43 4.01 -1.26 -4.97 118.16 117.50 1j03 n LYS 18 Ca 0.17 0.89 -0.31 0.00 -0.51 0.00 0.00 58.31 58.55 1j03 n LYS 18 Cb 0.77 -2.59 0.06 0.00 -0.51 0.00 0.00 35.03 32.76 1j03 n LYS 18 CO 0.00 0.00 0.00 -1.25 -1.11 0.00 0.00 177.40 175.04 1j03 s PRO 19 N -2.04 2.80 -0.32 1.97 0.04 -1.26 -4.63 135.00 131.56 1j03 s PRO 19 Ca 0.54 0.91 -0.10 0.00 0.04 0.00 0.00 61.00 62.39 1j03 s PRO 19 Cb -0.50 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.07 1j03 s PRO 19 CO 0.63 -1.18 0.16 0.42 0.04 0.00 0.00 177.00 177.07 1j03 s ILE 20 N -3.06 4.53 -0.03 0.56 1.09 -1.26 -4.06 121.20 118.97 1j03 s ILE 20 Ca 0.58 -0.54 0.03 0.00 -1.10 0.00 0.00 60.65 59.62 1j03 s ILE 20 Cb -0.14 -3.36 0.00 0.00 -1.06 0.00 0.00 42.46 37.90 1j03 s ILE 20 CO 0.55 0.00 -0.11 -0.31 -0.10 0.00 0.00 174.94 174.98 1j03 s TYR 21 N 1.59 1.15 0.38 3.97 2.02 0.87 -3.47 117.35 123.86 1j03 s TYR 21 Ca 0.04 -0.31 0.08 0.00 -0.37 0.00 0.00 57.07 56.50 1j03 s TYR 21 Cb -0.17 -0.81 -0.05 0.00 -0.40 0.00 0.00 41.96 40.52 1j03 s TYR 21 CO 0.06 -0.13 0.14 0.08 -1.57 0.00 0.00 175.55 174.12 1j03 s VAL 22 N 0.23 2.55 0.00 0.71 1.01 0.94 -2.33 120.40 123.51 1j03 s VAL 22 Ca -0.05 -1.75 0.06 0.00 0.00 0.00 0.00 61.98 60.25 1j03 s VAL 22 Cb -0.10 -2.95 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 1j03 s VAL 22 CO 0.01 -0.09 -0.20 0.00 0.00 0.00 0.00 175.10 174.83 1j03 s ALA 23 N -2.54 1.67 -0.23 5.51 0.00 -1.21 0.82 121.76 125.77 1j03 s ALA 23 Ca 0.39 -0.91 -0.04 0.00 0.00 0.00 0.00 51.96 51.40 1j03 s ALA 23 Cb 0.01 -0.39 0.12 0.00 0.00 0.00 0.00 23.12 22.86 1j03 s ALA 23 CO 0.22 0.40 0.42 0.42 0.00 0.00 0.00 175.76 177.21 1j03 s ILE 24 N -0.57 -0.66 -0.57 0.00 1.01 0.13 -2.95 121.20 117.59 1j03 s ILE 24 Ca 0.07 0.03 0.00 0.00 0.00 0.00 0.00 60.65 60.75 1j03 s ILE 24 Cb -0.08 -0.78 0.00 0.00 0.01 0.00 0.00 42.46 41.61 1j03 s ILE 24 CO -0.00 -0.04 0.00 0.29 0.00 0.00 0.00 174.94 175.19 1j03 n LYS 25 N 5.38 -1.05 -0.23 2.79 4.76 -1.26 -1.19 118.16 127.36 1j03 n LYS 25 Ca -0.05 0.57 0.00 0.00 -2.87 0.00 0.00 58.31 55.96 1j03 n LYS 25 Cb 0.50 -4.52 0.00 0.00 -1.84 0.00 0.00 35.03 29.17 1j03 n LYS 25 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1j03 n GLY 26 N -0.98 0.88 3.45 0.72 0.00 -1.26 -5.01 105.19 102.99 1j03 n GLY 26 Ca -0.05 -0.05 -0.33 0.00 0.00 0.00 0.00 46.02 45.58 1j03 n GLY 26 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1j03 s ARG 27 N -0.71 3.30 -0.23 1.61 3.52 -0.34 0.18 118.95 126.30 1j03 s ARG 27 Ca 0.00 -0.62 -0.25 0.00 -0.13 0.00 0.00 55.73 54.74 1j03 s ARG 27 Cb 0.00 -2.69 -0.01 0.00 -1.56 0.00 0.00 34.95 30.69 1j03 s ARG 27 CO 0.00 0.33 0.83 0.08 -0.81 0.00 0.00 175.30 175.73 1j03 s VAL 28 N 0.09 4.84 -0.00 7.11 1.01 0.09 0.21 120.40 133.74 1j03 s VAL 28 Ca -0.04 1.59 0.07 0.00 0.00 0.00 0.00 61.98 63.60 1j03 s VAL 28 Cb -0.14 -4.12 -0.03 0.00 0.00 0.00 0.00 36.38 32.09 1j03 s VAL 28 CO 0.04 -0.05 -0.21 -0.36 0.00 0.00 0.00 175.10 174.52 1j03 s PHE 29 N 2.69 2.48 -0.03 5.22 0.08 0.24 -3.33 117.98 125.33 1j03 s PHE 29 Ca 0.36 -0.32 -0.20 0.00 0.12 0.00 0.00 56.93 56.89 1j03 s PHE 29 Cb -0.16 -1.51 -0.05 0.00 -0.57 0.00 0.00 43.02 40.73 1j03 s PHE 29 CO 0.08 0.11 0.57 -0.51 -0.10 0.00 0.00 175.22 175.38 1j03 s ASP 30 N -0.93 6.92 0.00 1.36 1.11 0.23 -0.04 116.67 125.32 1j03 s ASP 30 Ca 0.12 1.09 0.00 0.00 0.18 0.00 0.00 52.55 53.94 1j03 s ASP 30 Cb -0.10 -2.35 0.00 0.00 1.07 0.00 0.00 42.92 41.54 1j03 s ASP 30 CO 0.01 0.09 0.65 1.33 1.18 0.00 0.00 175.17 178.43 1j03 n VAL 31 N 2.89 0.36 0.03 -1.27 0.24 -1.23 -3.47 118.33 115.88 1j03 n VAL 31 Ca -0.07 -0.37 0.22 0.00 -2.04 0.00 0.00 64.34 62.08 1j03 n VAL 31 Cb 0.51 0.87 0.72 0.00 -1.47 0.00 0.00 33.84 34.47 1j03 n VAL 31 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1j03 h THR 32 N 1.73 0.37 0.00 3.34 1.03 -1.92 0.31 112.91 117.77 1j03 h THR 32 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.40 1j03 h THR 32 Cb 0.76 0.58 0.00 0.00 -1.07 0.00 0.00 68.15 68.43 1j03 h THR 32 CO 0.00 0.00 0.11 1.07 -0.01 0.00 0.00 175.52 176.69 1j03 n THR 33 N -3.75 1.41 -2.70 0.00 5.66 -1.26 -1.56 114.28 112.08 1j03 n THR 33 Ca 0.10 0.46 -0.05 0.00 -3.05 0.00 0.00 64.05 61.51 1j03 n THR 33 Cb 0.74 -1.46 0.09 0.00 -1.55 0.00 0.00 70.33 68.15 1j03 n THR 33 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1j03 n GLY 34 N -1.34 1.61 0.40 1.09 0.00 0.11 -4.93 105.19 102.13 1j03 n GLY 34 Ca 0.00 -0.51 0.20 0.00 0.00 0.00 0.00 46.02 45.71 1j03 n GLY 34 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1j03 h LYS 35 N 2.05 0.00 0.00 1.61 2.10 -1.27 1.09 116.57 122.15 1j03 h LYS 35 Ca -0.26 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.39 1j03 h LYS 35 Cb 1.27 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.60 1j03 h LYS 35 CO 0.06 0.00 0.05 0.77 -2.00 0.00 0.00 179.45 178.32 1j03 h SER 36 N 0.00 0.00 0.00 7.07 0.02 -1.90 4.42 113.55 123.16 1j03 h SER 36 Ca 0.20 0.00 -0.27 0.00 -0.84 0.00 0.00 61.79 60.88 1j03 h SER 36 Cb 1.38 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.88 1j03 h SER 36 CO -0.00 0.00 -1.97 0.49 -1.14 0.00 0.00 176.83 174.21 1j03 n PHE 37 N -2.76 0.00 -0.02 3.45 3.72 0.37 -4.27 117.46 117.96 1j03 n PHE 37 Ca -0.02 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.18 1j03 n PHE 37 Cb 0.10 -0.64 -0.14 0.00 -0.94 0.00 0.00 39.48 37.86 1j03 n PHE 37 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1j03 n TYR 38 N -3.32 1.04 -0.75 1.38 4.01 -1.00 0.30 117.16 118.82 1j03 n TYR 38 Ca -0.32 0.23 -0.25 0.00 -0.16 0.00 0.00 57.90 57.40 1j03 n TYR 38 Cb 0.79 -1.14 0.09 0.00 -0.31 0.00 0.00 39.34 38.77 1j03 n TYR 38 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1j03 n GLY 39 N 2.02 -2.40 3.29 2.72 0.00 1.45 -4.35 105.19 107.91 1j03 n GLY 39 Ca -0.33 -0.44 -0.56 0.00 0.00 0.00 0.00 46.02 44.68 1j03 n GLY 39 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1j03 n SER 40 N 0.93 0.21 -3.17 1.61 7.64 -0.59 -2.81 113.62 117.44 1j03 n SER 40 Ca 0.01 1.08 -0.08 0.00 1.01 0.00 0.00 58.87 60.89 1j03 n SER 40 Cb 0.49 -0.85 0.01 0.00 -1.01 0.00 0.00 64.21 62.85 1j03 n SER 40 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1j03 n GLY 41 N 1.84 -0.65 3.39 0.23 0.00 -1.26 -4.98 105.19 103.76 1j03 n GLY 41 Ca 0.21 0.33 -0.11 0.00 0.00 0.00 0.00 46.02 46.45 1j03 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j03 n GLY 42 N 0.87 1.55 0.37 -0.02 0.00 -1.12 -4.91 105.19 101.93 1j03 n GLY 42 Ca -0.01 -1.41 0.02 0.00 0.00 0.00 0.00 46.02 44.62 1j03 n GLY 42 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1j03 h ASP 43 N 1.87 -1.18 -2.31 1.61 3.58 0.44 0.82 116.42 121.24 1j03 h ASP 43 Ca -0.29 0.30 -0.74 0.00 0.42 0.00 0.00 57.03 56.72 1j03 h ASP 43 Cb 1.15 0.69 -0.32 0.00 1.72 0.00 0.00 39.33 42.57 1j03 h ASP 43 CO 0.38 -0.31 0.52 -1.22 -2.88 0.00 0.00 179.24 175.73 1j03 n TYR 44 N -5.55 3.10 0.10 0.28 4.01 0.53 -4.72 117.16 114.91 1j03 n TYR 44 Ca 0.13 -2.99 -0.05 0.00 -0.16 0.00 0.00 57.90 54.83 1j03 n TYR 44 Cb 0.45 -1.00 0.08 0.00 -0.31 0.00 0.00 39.34 38.56 1j03 n TYR 44 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1j03 h SER 45 N 3.99 0.13 0.75 7.72 0.87 -0.95 -0.33 113.55 125.73 1j03 h SER 45 Ca 0.39 -0.09 -0.25 0.00 -1.23 0.00 0.00 61.79 60.61 1j03 h SER 45 Cb 0.40 -0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.30 1j03 h SER 45 CO 1.09 0.81 -1.26 0.00 -0.53 0.00 0.00 176.83 176.93 1j03 h MET 46 N 0.07 0.08 0.04 2.24 -0.00 -1.84 -3.31 114.93 112.20 1j03 h MET 46 Ca -0.02 -0.14 -0.23 0.00 -0.00 0.00 0.00 59.70 59.31 1j03 h MET 46 Cb 1.28 0.05 -0.00 0.00 -0.00 0.00 0.00 31.60 32.93 1j03 h MET 46 CO 0.10 0.96 -1.01 0.74 -0.00 0.00 0.00 176.91 177.70 1j03 h PHE 47 N 0.02 0.50 -1.27 -0.10 0.04 -1.82 -3.42 116.94 110.89 1j03 h PHE 47 Ca -0.12 -0.30 -0.77 0.00 2.80 0.00 0.00 57.97 59.58 1j03 h PHE 47 Cb 1.89 -0.05 0.04 0.00 2.20 0.00 0.00 35.95 40.03 1j03 h PHE 47 CO 0.02 1.14 0.43 0.00 -0.60 0.00 0.00 178.31 179.30 1j03 n ALA 48 N -2.52 -1.91 -3.42 2.45 0.00 -0.14 0.16 120.51 115.12 1j03 n ALA 48 Ca -0.06 0.52 -0.25 0.00 0.00 0.00 0.00 53.44 53.65 1j03 n ALA 48 Cb 0.88 -1.95 0.01 0.00 0.00 0.00 0.00 19.45 18.39 1j03 n ALA 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1j03 n GLY 49 N 2.72 -0.50 3.49 0.00 0.00 -0.98 -4.53 105.19 105.39 1j03 n GLY 49 Ca 0.23 0.12 -0.17 0.00 0.00 0.00 0.00 46.02 46.20 1j03 n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1j03 s LYS 50 N -6.09 1.00 -0.32 1.61 1.02 0.41 -3.77 119.74 113.60 1j03 s LYS 50 Ca 0.44 0.25 -0.22 0.00 0.02 0.00 0.00 55.97 56.46 1j03 s LYS 50 Cb -0.23 0.47 -0.00 0.00 -0.52 0.00 0.00 37.83 37.55 1j03 s LYS 50 CO 0.55 -0.30 0.73 0.34 -0.92 0.00 0.00 175.35 175.75 1j03 s ASP 51 N -1.11 6.59 -0.91 2.83 -1.08 -1.26 -3.34 116.67 118.39 1j03 s ASP 51 Ca -0.11 0.53 0.00 0.00 -0.52 0.00 0.00 52.55 52.45 1j03 s ASP 51 Cb -0.01 -2.38 0.31 0.00 -1.46 0.00 0.00 42.92 39.38 1j03 s ASP 51 CO 0.09 -0.59 1.40 0.00 0.52 0.00 0.00 175.17 176.59 1j03 n ALA 52 N 6.13 5.25 0.03 3.66 0.00 -1.15 -1.24 120.51 133.18 1j03 n ALA 52 Ca 0.02 -4.72 -0.09 0.00 0.00 0.00 0.00 53.44 48.65 1j03 n ALA 52 Cb 0.48 -1.79 -0.07 0.00 0.00 0.00 0.00 19.45 18.07 1j03 n ALA 52 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1j03 h SER 53 N 4.38 -0.15 -0.48 0.00 0.02 -1.69 -1.81 113.55 113.82 1j03 h SER 53 Ca 0.31 -0.37 -0.09 0.00 -0.84 0.00 0.00 61.79 60.80 1j03 h SER 53 Cb 0.50 0.04 -0.02 0.00 0.14 0.00 0.00 62.40 63.06 1j03 h SER 53 CO 1.12 0.46 -0.05 0.03 -1.14 0.00 0.00 176.83 177.24 1j03 h ARG 54 N -0.92 0.89 -0.71 3.45 3.08 -1.61 -0.93 114.38 117.62 1j03 h ARG 54 Ca -0.02 -0.31 0.03 0.00 0.07 0.00 0.00 59.98 59.75 1j03 h ARG 54 Cb 0.51 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.45 1j03 h ARG 54 CO 0.03 0.95 0.45 0.00 -1.07 0.00 0.00 179.97 180.33 1j03 h ALA 55 N 0.91 0.93 -0.18 0.04 0.00 -1.62 -1.40 119.26 117.93 1j03 h ALA 55 Ca 0.13 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1j03 h ALA 55 Cb 0.58 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1j03 h ALA 55 CO 0.04 0.24 0.07 -0.07 0.00 0.00 0.00 179.25 179.52 1j03 h LEU 56 N 0.88 0.25 0.00 0.00 4.07 -1.09 1.45 115.31 120.88 1j03 h LEU 56 Ca 0.28 -0.18 0.00 0.00 0.08 0.00 0.00 57.88 58.06 1j03 h LEU 56 Cb 0.00 -0.07 0.00 0.00 1.08 0.00 0.00 40.66 41.68 1j03 h LEU 56 CO -0.10 0.36 0.00 0.61 -1.08 0.00 0.00 178.44 178.23 1j03 n GLY 57 N -0.66 -3.15 0.31 0.83 0.00 -0.37 -2.00 105.19 100.14 1j03 n GLY 57 Ca -0.04 0.31 0.21 0.00 0.00 0.00 0.00 46.02 46.49 1j03 n GLY 57 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1j03 h LYS 58 N 0.00 0.00 -1.92 1.61 1.57 -1.38 -3.41 116.57 113.04 1j03 h LYS 58 Ca 0.00 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.70 1j03 h LYS 58 Cb 0.00 0.00 0.03 0.00 0.08 0.00 0.00 32.23 32.34 1j03 h LYS 58 CO 0.00 0.00 -0.14 -1.33 -0.57 0.00 0.00 179.45 177.41 1j03 n MET 59 N -2.97 -1.59 -4.27 3.15 2.81 0.40 -5.06 117.12 109.59 1j03 n MET 59 Ca -0.02 0.18 -0.24 0.00 -1.81 0.00 0.00 57.70 55.80 1j03 n MET 59 Cb 0.10 -3.28 -0.08 0.00 -0.71 0.00 0.00 33.22 29.25 1j03 n MET 59 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1j03 s SER 60 N -3.05 4.31 -0.07 7.83 0.15 0.40 -4.94 113.70 118.32 1j03 s SER 60 Ca 0.11 -0.97 0.15 0.00 0.70 0.00 0.00 55.95 55.94 1j03 s SER 60 Cb -0.05 -0.56 0.48 0.00 -1.71 0.00 0.00 66.02 64.17 1j03 s SER 60 CO 0.14 -0.29 1.40 2.29 1.20 0.00 0.00 173.24 177.98 1j03 n LYS 61 N -1.03 3.07 -1.61 5.44 2.85 -1.26 -4.30 118.16 121.33 1j03 n LYS 61 Ca -0.04 -2.48 -0.46 0.00 -1.05 0.00 0.00 58.31 54.29 1j03 n LYS 61 Cb 0.62 -1.57 -0.02 0.00 -0.65 0.00 0.00 35.03 33.41 1j03 n LYS 61 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 177.40 175.64 1j03 n ASN 62 N 0.45 1.66 0.21 -5.58 4.05 -1.26 -4.82 115.26 109.97 1j03 n ASN 62 Ca 0.18 1.16 0.15 0.00 0.45 0.00 0.00 54.58 56.52 1j03 n ASN 62 Cb 0.66 -1.30 0.63 0.00 1.23 0.00 0.00 39.78 41.00 1j03 n ASN 62 CO 0.00 0.00 0.00 -0.33 -3.05 0.00 0.00 177.26 173.88 1j03 h GLU 63 N 2.87 0.00 0.00 1.20 5.08 -1.98 -1.70 114.58 120.05 1j03 h GLU 63 Ca -0.42 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 57.91 1j03 h GLU 63 Cb 1.33 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.57 1j03 h GLU 63 CO 0.66 0.00 -1.02 0.93 -1.00 0.00 0.00 179.01 178.58 1j03 h GLU 64 N 0.00 0.00 0.00 2.33 4.39 -2.01 -3.29 114.58 116.00 1j03 h GLU 64 Ca 0.00 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.62 1j03 h GLU 64 Cb 0.37 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.01 1j03 h GLU 64 CO 0.00 0.06 -0.39 -0.44 -1.16 0.00 0.00 179.01 177.08 1j03 h ASP 65 N 0.00 0.00 -0.33 1.42 3.32 -1.66 -3.39 116.42 115.78 1j03 h ASP 65 Ca -0.03 0.00 -0.20 0.00 0.02 0.00 0.00 57.03 56.82 1j03 h ASP 65 Cb 1.11 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.64 1j03 h ASP 65 CO 0.01 0.39 0.65 -0.69 -1.72 0.00 0.00 179.24 177.88 1j03 s VAL 66 N -3.61 3.33 -0.24 -1.35 1.01 -1.18 -1.99 120.40 116.36 1j03 s VAL 66 Ca -0.00 -0.55 -0.03 0.00 0.00 0.00 0.00 61.98 61.40 1j03 s VAL 66 Cb 0.11 -4.30 0.01 0.00 0.00 0.00 0.00 36.38 32.20 1j03 s VAL 66 CO 0.69 -0.61 -0.05 -0.94 0.00 0.00 0.00 175.10 174.20 1j03 s SER 67 N 7.42 4.30 0.00 3.32 1.04 -0.38 -4.78 113.70 124.62 1j03 s SER 67 Ca 0.74 -0.65 0.02 0.00 0.48 0.00 0.00 55.95 56.55 1j03 s SER 67 Cb -0.03 -1.70 0.14 0.00 0.10 0.00 0.00 66.02 64.53 1j03 s SER 67 CO 0.15 -0.08 0.86 -0.81 0.98 0.00 0.00 173.24 174.33 1j03 n PRO 68 N 4.74 0.75 -3.70 4.02 -0.04 -1.26 -3.50 135.00 136.01 1j03 n PRO 68 Ca -0.17 0.00 -0.14 0.00 -0.04 0.00 0.00 63.50 63.15 1j03 n PRO 68 Cb 0.49 -1.05 -0.09 0.00 -0.04 0.00 0.00 33.50 32.81 1j03 n PRO 68 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1j03 s SER 69 N -1.32 -0.47 -0.28 3.54 0.15 -1.26 -4.25 113.70 109.81 1j03 s SER 69 Ca 0.04 0.82 -0.04 0.00 0.70 0.00 0.00 55.95 57.47 1j03 s SER 69 Cb 0.02 0.85 -0.11 0.00 -1.71 0.00 0.00 66.02 65.06 1j03 s SER 69 CO 0.03 -0.24 2.13 0.18 1.20 0.00 0.00 173.24 176.53 1j03 n LEU 70 N 2.43 3.39 -2.79 3.45 4.77 -1.26 -4.53 117.00 122.47 1j03 n LEU 70 Ca -0.15 -2.20 -0.34 0.00 -0.03 0.00 0.00 56.01 53.29 1j03 n LEU 70 Cb 0.57 -0.85 -0.01 0.00 -2.33 0.00 0.00 43.42 40.79 1j03 n LEU 70 CO 0.13 0.62 1.62 -1.84 -1.33 0.00 0.00 177.39 176.60 1j03 n GLU 71 N 3.22 2.88 0.00 3.23 0.28 -1.26 -4.12 120.64 124.87 1j03 n GLU 71 Ca 0.29 -3.00 0.00 0.00 -0.16 0.00 0.00 57.16 54.29 1j03 n GLU 71 Cb 0.37 -2.25 0.00 0.00 1.43 0.00 0.00 31.44 31.00 1j03 n GLU 71 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1j03 n GLY 72 N 0.37 0.37 3.43 -1.84 0.00 -1.26 -5.10 105.19 101.16 1j03 n GLY 72 Ca 0.52 0.00 -0.51 0.00 0.00 0.00 0.00 46.02 46.03 1j03 n GLY 72 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1j03 n LEU 73 N 0.00 2.02 0.00 0.99 4.32 -1.26 -4.91 117.00 118.16 1j03 n LEU 73 Ca 0.00 0.42 0.00 0.00 -0.02 0.00 0.00 56.01 56.41 1j03 n LEU 73 Cb 0.00 -1.24 0.00 0.00 -1.62 0.00 0.00 43.42 40.56 1j03 n LEU 73 CO 0.00 -0.74 0.00 0.35 -1.22 0.00 0.00 177.39 175.78 1j03 n THR 74 N 7.17 0.00 -0.06 -5.08 -2.24 -1.26 -4.58 114.28 108.23 1j03 n THR 74 Ca 0.42 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 62.07 1j03 n THR 74 Cb 0.21 -1.30 -0.06 0.00 -2.10 0.00 0.00 70.33 67.08 1j03 n THR 74 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1j03 h GLU 75 N 0.00 0.52 -0.39 -0.78 5.08 -1.96 0.76 114.58 117.81 1j03 h GLU 75 Ca 0.00 -0.30 0.08 0.00 -1.00 0.00 0.00 59.36 58.14 1j03 h GLU 75 Cb 0.00 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.20 1j03 h GLU 75 CO 0.00 0.90 -0.12 -0.22 -1.00 0.00 0.00 179.01 178.57 1j03 h LYS 76 N 0.18 -0.03 -0.04 2.33 3.64 -1.98 0.40 116.57 121.06 1j03 h LYS 76 Ca 0.02 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.26 1j03 h LYS 76 Cb 0.84 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.68 1j03 h LYS 76 CO 0.06 -0.02 -0.52 1.05 -2.27 0.00 0.00 179.45 177.75 1j03 h GLU 77 N -0.04 0.42 -0.86 1.90 9.09 -1.81 -1.20 114.58 122.09 1j03 h GLU 77 Ca 0.19 -0.40 0.25 0.00 0.05 0.00 0.00 59.36 59.45 1j03 h GLU 77 Cb 0.33 0.10 -0.03 0.00 -1.65 0.00 0.00 28.75 27.50 1j03 h GLU 77 CO -0.43 1.06 0.62 0.82 0.05 0.00 0.00 179.01 181.14 1j03 h ILE 78 N -0.06 0.56 0.06 -1.06 1.08 0.12 8.22 117.51 126.42 1j03 h ILE 78 Ca -0.05 0.00 -0.19 0.00 -0.39 0.00 0.00 64.86 64.23 1j03 h ILE 78 Cb 1.21 0.56 -0.01 0.00 -3.07 0.00 0.00 36.82 35.51 1j03 h ILE 78 CO 0.10 0.00 -0.97 0.78 -0.69 0.00 0.00 178.15 177.38 1j03 h ASN 79 N 0.00 0.20 -0.02 1.72 2.35 -0.14 -2.82 115.58 116.87 1j03 h ASN 79 Ca 0.41 -0.81 -0.06 0.00 -0.55 0.00 0.00 56.30 55.29 1j03 h ASN 79 Cb 1.65 -0.06 0.00 0.00 0.05 0.00 0.00 38.32 39.96 1j03 h ASN 79 CO -0.00 1.41 -0.22 0.74 -1.65 0.00 0.00 177.43 177.71 1j03 h THR 80 N -0.66 1.51 0.43 2.81 2.02 0.38 -2.56 112.91 116.83 1j03 h THR 80 Ca -0.22 -1.82 -0.01 0.00 0.77 0.00 0.00 66.41 65.13 1j03 h THR 80 Cb 1.45 2.62 -0.02 0.00 -1.74 0.00 0.00 68.15 70.46 1j03 h THR 80 CO -0.02 0.50 -0.34 0.25 0.37 0.00 0.00 175.52 176.28 1j03 h LEU 81 N -0.44 -0.90 -1.54 2.58 7.12 1.73 0.97 115.31 124.81 1j03 h LEU 81 Ca -0.02 0.07 0.23 0.00 0.13 0.00 0.00 57.88 58.28 1j03 h LEU 81 Cb 0.93 0.29 -0.07 0.00 -0.53 0.00 0.00 40.66 41.28 1j03 h LEU 81 CO 0.04 -0.50 0.62 0.78 -0.13 0.00 0.00 178.44 179.26 1j03 h ASN 82 N -0.77 0.36 0.43 1.25 4.21 -1.49 0.77 115.58 120.36 1j03 h ASN 82 Ca -0.04 0.04 -0.21 0.00 1.21 0.00 0.00 56.30 57.30 1j03 h ASN 82 Cb 0.66 -0.02 -0.00 0.00 -1.12 0.00 0.00 38.32 37.84 1j03 h ASN 82 CO -0.01 0.13 -0.91 -0.78 -1.29 0.00 0.00 177.43 174.56 1j03 h ASP 83 N 0.35 0.42 -0.09 5.81 1.82 -0.74 -2.94 116.42 121.05 1j03 h ASP 83 Ca 0.49 -0.34 -0.00 0.00 -0.39 0.00 0.00 57.03 56.79 1j03 h ASP 83 Cb 1.33 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 41.20 1j03 h ASP 83 CO -0.18 1.14 0.05 -0.50 -1.61 0.00 0.00 179.24 178.14 1j03 h TRP 84 N 0.18 0.14 -0.02 0.28 4.06 0.75 -0.88 115.95 120.45 1j03 h TRP 84 Ca -0.06 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 60.88 1j03 h TRP 84 Cb 1.55 -0.05 -0.00 0.00 -1.00 0.00 0.00 29.16 29.66 1j03 h TRP 84 CO 0.05 0.11 -0.00 1.49 -3.56 0.00 0.00 178.44 176.52 1j03 h GLU 85 N 0.15 0.04 -0.17 0.49 4.22 -0.92 0.21 114.58 118.59 1j03 h GLU 85 Ca 0.04 -0.01 -0.01 0.00 0.08 0.00 0.00 59.36 59.46 1j03 h GLU 85 Cb 0.02 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 1j03 h GLU 85 CO -0.01 0.34 0.08 1.15 -2.18 0.00 0.00 179.01 178.39 1j03 h THR 86 N -0.26 1.07 -0.05 0.32 2.02 -1.28 4.14 112.91 118.87 1j03 h THR 86 Ca 0.01 -0.19 -0.24 0.00 0.77 0.00 0.00 66.41 66.76 1j03 h THR 86 Cb 0.32 0.86 0.02 0.00 -1.74 0.00 0.00 68.15 67.61 1j03 h THR 86 CO 0.00 0.07 -0.91 0.11 0.37 0.00 0.00 175.52 175.17 1j03 h LYS 87 N 0.23 0.69 0.13 6.66 1.57 -0.93 0.39 116.57 125.31 1j03 h LYS 87 Ca 0.06 -0.69 -0.20 0.00 -1.87 0.00 0.00 60.65 57.96 1j03 h LYS 87 Cb 0.04 0.18 0.02 0.00 0.08 0.00 0.00 32.23 32.54 1j03 h LYS 87 CO -0.01 1.28 -0.91 0.74 -0.57 0.00 0.00 179.45 179.98 1j03 h PHE 88 N 0.37 0.51 -0.22 -1.35 -1.00 0.38 -3.16 116.94 112.46 1j03 h PHE 88 Ca -0.10 -0.37 -0.09 0.00 2.81 0.00 0.00 57.97 60.22 1j03 h PHE 88 Cb 1.56 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 41.09 1j03 h PHE 88 CO 0.10 1.35 -0.24 1.49 -1.61 0.00 0.00 178.31 179.41 1j03 h GLU 89 N -0.39 0.40 -1.09 1.51 4.57 0.79 2.02 114.58 122.39 1j03 h GLU 89 Ca -0.17 -0.14 -0.48 0.00 -1.18 0.00 0.00 59.36 57.39 1j03 h GLU 89 Cb 1.64 -0.03 -0.24 0.00 -0.16 0.00 0.00 28.75 29.96 1j03 h GLU 89 CO 0.13 0.62 0.62 0.00 -1.18 0.00 0.00 179.01 179.19 1j03 n ALA 90 N -2.48 5.44 0.16 2.92 0.00 0.13 -4.34 120.51 122.33 1j03 n ALA 90 Ca -0.00 -2.57 0.00 0.00 0.00 0.00 0.00 53.44 50.87 1j03 n ALA 90 Cb 0.38 -1.49 0.00 0.00 0.00 0.00 0.00 19.45 18.34 1j03 n ALA 90 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1j03 n LYS 91 N -0.65 0.00 -3.16 0.00 5.02 -0.88 -4.88 118.16 113.61 1j03 n LYS 91 Ca 0.50 0.00 -0.37 0.00 -2.02 0.00 0.00 58.31 56.41 1j03 n LYS 91 Cb 1.05 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 36.00 1j03 n LYS 91 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1j03 s TYR 92 N -2.00 3.75 0.16 2.13 2.02 0.68 -5.04 117.35 119.05 1j03 s TYR 92 Ca 0.00 1.37 -0.30 0.00 -0.37 0.00 0.00 57.07 57.77 1j03 s TYR 92 Cb 0.00 -2.58 -0.07 0.00 -0.40 0.00 0.00 41.96 38.90 1j03 s TYR 92 CO 0.00 0.46 1.12 -1.25 -1.57 0.00 0.00 175.55 174.31 1j03 s PRO 93 N -1.54 4.56 -0.46 -1.71 0.04 -1.23 -4.51 135.00 130.17 1j03 s PRO 93 Ca 0.37 1.74 -0.22 0.00 0.04 0.00 0.00 61.00 62.93 1j03 s PRO 93 Cb -0.19 -3.28 0.03 0.00 0.04 0.00 0.00 34.50 31.10 1j03 s PRO 93 CO 0.21 0.01 0.71 0.08 0.04 0.00 0.00 177.00 178.06 1j03 s VAL 94 N -0.06 4.74 -0.78 -0.36 1.01 -1.26 0.78 120.40 124.47 1j03 s VAL 94 Ca 0.51 0.18 0.25 0.00 0.00 0.00 0.00 61.98 62.91 1j03 s VAL 94 Cb -0.30 -4.28 0.06 0.00 0.00 0.00 0.00 36.38 31.86 1j03 s VAL 94 CO 0.35 -0.69 1.40 1.33 0.00 0.00 0.00 175.10 177.49 1j03 n VAL 95 N 5.95 0.23 -1.02 2.92 0.24 -1.21 -4.99 118.33 120.46 1j03 n VAL 95 Ca -0.00 -0.17 0.00 0.00 -2.04 0.00 0.00 64.34 62.12 1j03 n VAL 95 Cb 0.48 -0.05 0.00 0.00 -1.47 0.00 0.00 33.84 32.79 1j03 n VAL 95 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1j03 n GLY 96 N 1.40 -1.60 3.19 7.63 0.00 -1.24 -4.05 105.19 110.51 1j03 n GLY 96 Ca 0.04 -1.07 -0.27 0.00 0.00 0.00 0.00 46.02 44.72 1j03 n GLY 96 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1j03 s ARG 97 N -1.60 1.86 0.21 1.61 1.04 -1.26 -0.73 118.95 120.08 1j03 s ARG 97 Ca 0.00 -0.70 -0.32 0.00 -1.04 0.00 0.00 55.73 53.67 1j03 s ARG 97 Cb 0.00 -1.67 -0.13 0.00 -2.04 0.00 0.00 34.95 31.12 1j03 s ARG 97 CO 0.00 0.34 1.64 0.28 -0.04 0.00 0.00 175.30 177.52 1j03 n VAL 98 N 2.91 0.23 -0.05 4.99 0.31 0.47 -2.42 118.33 124.77 1j03 n VAL 98 Ca -0.17 -0.06 -0.11 0.00 -0.01 0.00 0.00 64.34 63.99 1j03 n VAL 98 Cb 0.53 -1.82 -0.04 0.00 -0.91 0.00 0.00 33.84 31.60 1j03 n VAL 98 CO 0.00 0.00 0.00 1.33 -1.32 0.00 0.00 176.83 176.84 1j03 n VAL 99 N 3.39 0.60 -0.13 2.52 0.24 -1.13 -4.72 118.33 119.10 1j03 n VAL 99 Ca 0.15 -0.14 0.00 0.00 -2.04 0.00 0.00 64.34 62.31 1j03 n VAL 99 Cb 0.33 -1.65 0.00 0.00 -1.47 0.00 0.00 33.84 31.05 1j03 n VAL 99 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45