#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrk n ILE 3 N 0.00 0.44 -1.87 0.52 -5.35 -1.26 -4.93 119.36 106.91 2wrk n ILE 3 Ca 0.00 -0.08 -0.31 0.00 -0.27 0.00 0.00 62.75 62.09 2wrk n ILE 3 Cb 0.00 -1.79 0.01 0.00 -1.74 0.00 0.00 39.64 36.13 2wrk n ILE 3 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 2wrk s THR 4 N 3.32 4.47 0.38 7.28 -4.23 -1.26 -4.87 115.64 120.73 2wrk s THR 4 Ca 0.90 0.87 0.09 0.00 -1.18 0.00 0.00 61.69 62.36 2wrk s THR 4 Cb -0.69 -3.70 0.31 0.00 1.34 0.00 0.00 72.50 69.75 2wrk s THR 4 CO 0.49 -0.98 1.94 0.11 -0.54 0.00 0.00 174.62 175.64 2wrk h LYS 5 N -0.22 0.63 0.14 3.99 1.57 -1.99 -0.17 116.57 120.53 2wrk h LYS 5 Ca -0.44 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.29 2wrk h LYS 5 Cb 1.20 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.37 2wrk h LYS 5 CO 0.60 0.41 -0.07 0.93 -0.57 0.00 0.00 179.45 180.76 2wrk h GLU 6 N 0.65 -0.19 -0.97 3.15 5.08 -1.99 -2.37 114.58 117.94 2wrk h GLU 6 Ca 0.34 0.01 0.22 0.00 -1.00 0.00 0.00 59.36 58.93 2wrk h GLU 6 Cb 0.46 0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.67 2wrk h GLU 6 CO -0.12 0.25 0.63 1.49 -1.00 0.00 0.00 179.01 180.26 2wrk h GLU 7 N -0.89 0.48 -0.10 2.33 4.81 -1.89 0.74 114.58 120.07 2wrk h GLU 7 Ca -0.02 -0.03 -0.14 0.00 -0.13 0.00 0.00 59.36 59.04 2wrk h GLU 7 Cb 0.52 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.78 2wrk h GLU 7 CO 0.03 0.32 -0.55 -0.22 -0.73 0.00 0.00 179.01 177.86 2wrk h LYS 8 N 0.49 0.29 0.44 1.92 3.64 -1.03 -3.16 116.57 119.17 2wrk h LYS 8 Ca 0.54 -0.18 -0.02 0.00 -1.27 0.00 0.00 60.65 59.71 2wrk h LYS 8 Cb 1.21 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 2wrk h LYS 8 CO -0.26 0.77 -0.21 1.96 -2.27 0.00 0.00 179.45 179.43 2wrk h GLN 9 N 0.23 -0.57 -0.95 1.90 1.08 0.85 -2.32 115.11 115.32 2wrk h GLN 9 Ca 0.00 0.04 0.35 0.00 -1.45 0.00 0.00 58.65 57.59 2wrk h GLN 9 Cb 1.04 0.13 -0.12 0.00 -0.05 0.00 0.00 27.48 28.48 2wrk h GLN 9 CO 0.09 -0.29 0.57 0.36 -0.95 0.00 0.00 178.83 178.61 2wrk n LYS 10 N -5.18 -0.04 0.00 1.46 -0.00 0.81 0.10 118.16 115.31 2wrk n LYS 10 Ca -0.09 1.01 0.00 0.00 -0.00 0.00 0.00 58.31 59.23 2wrk n LYS 10 Cb 0.28 -1.92 0.00 0.00 -0.00 0.00 0.00 35.03 33.39 2wrk n LYS 10 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2wrk n VAL 11 N -4.45 0.00 -0.34 0.58 0.31 -1.14 -3.75 118.33 109.54 2wrk n VAL 11 Ca 0.31 0.76 0.00 0.00 -0.01 0.00 0.00 64.34 65.40 2wrk n VAL 11 Cb 1.13 -1.69 0.06 0.00 -0.91 0.00 0.00 33.84 32.42 2wrk n VAL 11 CO 0.00 0.00 0.00 -0.38 -1.32 0.00 0.00 176.83 175.13 2wrk n ILE 12 N -1.85 -0.46 -0.94 2.52 5.41 0.19 0.35 119.36 124.58 2wrk n ILE 12 Ca 0.00 2.11 -0.29 0.00 1.00 0.00 0.00 62.75 65.57 2wrk n ILE 12 Cb 0.00 -2.81 -0.02 0.00 -0.71 0.00 0.00 39.64 36.10 2wrk n ILE 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2wrk n GLN 13 N -5.36 2.29 0.00 0.38 6.02 0.28 -2.46 117.38 118.53 2wrk n GLN 13 Ca 0.10 -1.70 0.00 0.00 -0.01 0.00 0.00 57.00 55.40 2wrk n GLN 13 Cb 0.38 -2.62 0.00 0.00 1.02 0.00 0.00 30.24 29.02 2wrk n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 2wrk n GLU 14 N 4.65 0.00 0.00 -1.09 4.07 0.16 -4.76 120.64 123.66 2wrk n GLU 14 Ca 0.51 0.00 0.05 0.00 -0.06 0.00 0.00 57.16 57.66 2wrk n GLU 14 Cb 0.20 0.00 0.30 0.00 -0.06 0.00 0.00 31.44 31.88 2wrk n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 2wrk n PHE 15 N -0.96 0.00 -1.65 4.31 3.01 -1.10 -4.78 117.46 116.29 2wrk n PHE 15 Ca 0.00 0.00 -0.39 0.00 1.01 0.00 0.00 57.45 58.07 2wrk n PHE 15 Cb 0.00 -0.16 0.04 0.00 -0.01 0.00 0.00 39.48 39.35 2wrk n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wrk n ALA 16 N -1.16 0.57 0.78 4.37 0.00 -1.03 -4.25 120.51 119.79 2wrk n ALA 16 Ca 0.06 0.10 0.12 0.00 0.00 0.00 0.00 53.44 53.73 2wrk n ALA 16 Cb 0.06 -2.17 0.28 0.00 0.00 0.00 0.00 19.45 17.63 2wrk n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2wrk n ARG 17 N -0.69 0.15 -3.65 0.00 5.12 -1.26 -4.87 116.66 111.45 2wrk n ARG 17 Ca 0.12 0.06 -0.02 0.00 -1.93 0.00 0.00 57.85 56.07 2wrk n ARG 17 Cb 0.44 -1.61 -0.07 0.00 -1.16 0.00 0.00 32.46 30.07 2wrk n ARG 17 CO 0.00 0.00 0.00 -0.59 -1.93 0.00 0.00 177.63 175.11 2wrk s PHE 18 N -3.08 -0.16 -0.44 -1.55 -0.12 -1.26 -5.09 117.98 106.28 2wrk s PHE 18 Ca 0.09 0.35 -0.39 0.00 -0.05 0.00 0.00 56.93 56.94 2wrk s PHE 18 Cb 0.15 0.34 -0.17 0.00 -0.63 0.00 0.00 43.02 42.71 2wrk s PHE 18 CO 0.67 -0.08 1.85 -2.30 -0.05 0.00 0.00 175.22 175.32 2wrk n PRO 19 N 2.25 0.00 0.00 1.99 -0.02 -1.26 -1.70 135.00 136.26 2wrk n PRO 19 Ca -0.13 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.35 2wrk n PRO 19 Cb 0.57 -1.32 0.00 0.00 -0.02 0.00 0.00 33.50 32.72 2wrk n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wrk n GLY 20 N 6.39 1.52 3.09 -1.23 0.00 -1.26 -5.08 105.19 108.62 2wrk n GLY 20 Ca 0.47 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 46.14 2wrk n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2wrk s ASP 21 N -2.00 5.11 0.00 1.61 3.68 -0.69 -4.93 116.67 119.46 2wrk s ASP 21 Ca 0.00 -2.35 0.17 0.00 2.13 0.00 0.00 52.55 52.50 2wrk s ASP 21 Cb 0.00 -1.79 -0.18 0.00 -1.45 0.00 0.00 42.92 39.50 2wrk s ASP 21 CO 0.00 -0.45 0.67 0.35 0.13 0.00 0.00 175.17 175.87 2wrk n THR 22 N 4.13 1.18 0.00 1.71 -2.24 -1.26 -4.76 114.28 113.05 2wrk n THR 22 Ca 0.02 -0.71 0.00 0.00 -2.27 0.00 0.00 64.05 61.08 2wrk n THR 22 Cb 0.40 -0.69 0.00 0.00 -2.10 0.00 0.00 70.33 67.94 2wrk n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wrk n GLY 23 N 1.46 0.93 1.69 3.38 0.00 -1.26 -4.72 105.19 106.67 2wrk n GLY 23 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.89 2wrk n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wrk n SER 24 N 0.00 -6.34 0.00 1.61 2.88 -1.26 -3.83 113.62 106.69 2wrk n SER 24 Ca 0.00 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.68 2wrk n SER 24 Cb 0.00 -4.03 0.00 0.00 -0.75 0.00 0.00 64.21 59.43 2wrk n SER 24 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 2wrk n THR 25 N 0.02 0.00 -0.01 2.46 -1.04 -1.26 -2.25 114.28 112.21 2wrk n THR 25 Ca 0.00 1.25 -0.00 0.00 -2.04 0.00 0.00 64.05 63.26 2wrk n THR 25 Cb 0.00 -1.91 -0.00 0.00 -1.82 0.00 0.00 70.33 66.60 2wrk n THR 25 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2wrk n GLU 26 N -1.78 -0.01 -0.03 -2.82 -0.58 -1.26 -0.06 120.64 114.10 2wrk n GLU 26 Ca 0.00 0.08 -0.09 0.00 -0.42 0.00 0.00 57.16 56.73 2wrk n GLU 26 Cb 0.00 -0.13 -0.06 0.00 -0.57 0.00 0.00 31.44 30.68 2wrk n GLU 26 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 2wrk h VAL 27 N 0.00 0.00 -1.17 2.62 2.07 -1.68 -1.67 116.25 116.41 2wrk h VAL 27 Ca 0.00 0.00 0.41 0.00 0.82 0.00 0.00 66.70 67.93 2wrk h VAL 27 Cb 0.01 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 29.63 2wrk h VAL 27 CO -0.01 0.00 0.72 1.56 0.02 0.00 0.00 177.57 179.85 2wrk h GLN 28 N -0.33 0.12 -0.39 1.57 4.20 -0.02 0.97 115.11 121.23 2wrk h GLN 28 Ca 0.03 -0.01 -0.14 0.00 0.06 0.00 0.00 58.65 58.59 2wrk h GLN 28 Cb 0.40 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.15 2wrk h GLN 28 CO -0.30 0.08 -0.29 0.28 -0.67 0.00 0.00 178.83 177.93 2wrk h VAL 29 N 0.12 1.28 0.80 -0.54 2.07 -0.65 -1.07 116.25 118.25 2wrk h VAL 29 Ca 0.81 -1.45 -0.04 0.00 0.82 0.00 0.00 66.70 66.84 2wrk h VAL 29 Cb 2.29 1.34 0.01 0.00 -1.52 0.00 0.00 31.29 33.41 2wrk h VAL 29 CO -0.54 0.49 -0.40 0.00 0.02 0.00 0.00 177.57 177.13 2wrk h ALA 30 N 0.79 -1.28 -0.96 1.67 0.00 0.15 -0.10 119.26 119.53 2wrk h ALA 30 Ca 0.07 -0.24 0.15 0.00 0.00 0.00 0.00 54.91 54.90 2wrk h ALA 30 Cb 0.87 0.45 -0.16 0.00 0.00 0.00 0.00 17.79 18.95 2wrk h ALA 30 CO 0.08 -1.21 -0.37 -0.07 0.00 0.00 0.00 179.25 177.67 2wrk h LEU 31 N -1.09 -1.37 0.62 0.00 -0.00 -1.04 0.15 115.31 112.58 2wrk h LEU 31 Ca -0.11 0.30 -0.03 0.00 -0.00 0.00 0.00 57.88 58.05 2wrk h LEU 31 Cb 0.85 0.73 -0.01 0.00 -0.00 0.00 0.00 40.66 42.23 2wrk h LEU 31 CO 0.17 -0.29 -0.41 -0.07 -0.00 0.00 0.00 178.44 177.83 2wrk h LEU 32 N -0.02 -1.06 -1.34 1.67 3.38 -1.04 -1.89 115.31 115.02 2wrk h LEU 32 Ca 0.35 0.06 0.35 0.00 0.09 0.00 0.00 57.88 58.73 2wrk h LEU 32 Cb 0.60 0.32 -0.12 0.00 0.09 0.00 0.00 40.66 41.55 2wrk h LEU 32 CO -0.96 -0.62 0.73 0.74 0.09 0.00 0.00 178.44 178.42 2wrk h THR 33 N -0.98 0.32 0.88 0.22 2.02 0.49 0.49 112.91 116.35 2wrk h THR 33 Ca -0.08 -0.09 -0.04 0.00 0.77 0.00 0.00 66.41 66.97 2wrk h THR 33 Cb 0.79 0.05 0.01 0.00 -1.74 0.00 0.00 68.15 67.26 2wrk h THR 33 CO 0.07 0.05 -0.42 0.25 0.37 0.00 0.00 175.52 175.83 2wrk h LEU 34 N 0.25 -1.00 -0.43 2.58 5.85 -0.24 -2.45 115.31 119.87 2wrk h LEU 34 Ca 0.71 0.03 0.09 0.00 0.84 0.00 0.00 57.88 59.55 2wrk h LEU 34 Cb 1.99 0.26 -0.09 0.00 0.37 0.00 0.00 40.66 43.19 2wrk h LEU 34 CO -0.39 -0.69 -0.13 0.03 -0.34 0.00 0.00 178.44 176.91 2wrk h ARG 35 N -1.23 -0.03 -0.09 1.25 3.08 0.58 -2.71 114.38 115.22 2wrk h ARG 35 Ca -0.12 0.00 0.04 0.00 0.07 0.00 0.00 59.98 59.97 2wrk h ARG 35 Cb 0.91 0.01 -0.06 0.00 0.08 0.00 0.00 29.97 30.91 2wrk h ARG 35 CO 0.20 -0.02 -0.39 0.82 -1.07 0.00 0.00 179.97 179.50 2wrk h ILE 36 N -0.03 0.18 -0.42 2.04 2.04 -0.50 0.18 117.51 121.00 2wrk h ILE 36 Ca 0.21 0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.15 2wrk h ILE 36 Cb 0.35 0.18 -0.07 0.00 -0.74 0.00 0.00 36.82 36.55 2wrk h ILE 36 CO -0.46 0.00 -0.01 0.78 0.00 0.00 0.00 178.15 178.46 2wrk h ASN 37 N -0.49 -0.19 -0.23 1.72 -0.26 -1.19 1.14 115.58 116.08 2wrk h ASN 37 Ca 0.07 0.10 0.03 0.00 -0.56 0.00 0.00 56.30 55.95 2wrk h ASN 37 Cb 0.62 0.18 -0.03 0.00 -1.06 0.00 0.00 38.32 38.02 2wrk h ASN 37 CO -0.36 -0.06 0.02 0.03 -1.06 0.00 0.00 177.43 176.00 2wrk h ARG 38 N 0.10 0.10 0.46 0.81 2.47 -1.15 -1.19 114.38 115.98 2wrk h ARG 38 Ca 0.20 -0.01 -0.01 0.00 -1.26 0.00 0.00 59.98 58.91 2wrk h ARG 38 Cb 0.30 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.58 2wrk h ARG 38 CO -0.35 0.07 -0.34 1.25 0.56 0.00 0.00 179.97 181.15 2wrk h LEU 39 N 0.10 -0.90 -1.00 3.04 6.46 0.38 -1.47 115.31 121.94 2wrk h LEU 39 Ca 0.10 0.06 0.39 0.00 -0.12 0.00 0.00 57.88 58.32 2wrk h LEU 39 Cb 0.12 0.28 -0.18 0.00 -0.73 0.00 0.00 40.66 40.15 2wrk h LEU 39 CO -0.16 -0.51 0.48 -1.28 -0.62 0.00 0.00 178.44 176.35 2wrk h SER 40 N -0.79 0.25 -0.05 1.25 0.87 0.18 0.48 113.55 115.73 2wrk h SER 40 Ca -0.05 0.25 -0.13 0.00 -1.23 0.00 0.00 61.79 60.63 2wrk h SER 40 Cb 0.67 0.28 0.01 0.00 -0.44 0.00 0.00 62.40 62.92 2wrk h SER 40 CO 0.01 -0.39 -0.48 -0.08 -0.53 0.00 0.00 176.83 175.37 2wrk h GLU 41 N 0.05 0.42 -0.85 2.24 4.57 -0.58 -0.33 114.58 120.10 2wrk h GLU 41 Ca 0.80 -0.38 0.12 0.00 -1.18 0.00 0.00 59.36 58.72 2wrk h GLU 41 Cb 2.04 0.09 -0.08 0.00 -0.16 0.00 0.00 28.75 30.64 2wrk h GLU 41 CO -0.76 1.03 0.47 1.25 -1.18 0.00 0.00 179.01 179.81 2wrk h HIS 42 N -0.06 0.84 -0.19 0.92 -0.00 0.80 -0.20 115.15 117.25 2wrk h HIS 42 Ca -0.04 0.03 -0.17 0.00 -0.00 0.00 0.00 60.37 60.19 2wrk h HIS 42 Cb 1.15 -0.25 -0.00 0.00 -0.00 0.00 0.00 27.41 28.31 2wrk h HIS 42 CO 0.13 0.28 -0.57 -0.07 -0.00 0.00 0.00 177.93 177.70 2wrk h LEU 43 N 0.73 0.68 0.00 0.26 3.38 -0.54 0.15 115.31 119.96 2wrk h LEU 43 Ca 0.44 -0.37 0.00 0.00 0.09 0.00 0.00 57.88 58.04 2wrk h LEU 43 Cb 0.52 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.07 2wrk h LEU 43 CO -0.30 1.10 0.00 0.29 0.09 0.00 0.00 178.44 179.62 2wrk n LYS 44 N -3.96 0.17 0.01 1.13 5.02 -0.11 -3.28 118.16 117.15 2wrk n LYS 44 Ca -0.04 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.25 2wrk n LYS 44 Cb 0.62 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 34.18 2wrk n LYS 44 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2wrk n VAL 45 N -0.95 0.25 -2.67 -0.18 0.31 -1.04 -4.88 118.33 109.18 2wrk n VAL 45 Ca 0.04 0.08 -0.42 0.00 -0.01 0.00 0.00 64.34 64.03 2wrk n VAL 45 Cb 0.02 -1.07 -0.02 0.00 -0.91 0.00 0.00 33.84 31.85 2wrk n VAL 45 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 2wrk s HIS 46 N -1.21 2.74 -2.31 3.52 3.76 0.01 -4.80 115.29 116.99 2wrk s HIS 46 Ca 0.00 -1.12 0.27 0.00 -0.15 0.00 0.00 55.06 54.06 2wrk s HIS 46 Cb 0.00 -4.59 1.20 0.00 1.11 0.00 0.00 32.58 30.30 2wrk s HIS 46 CO 0.00 -1.79 1.82 1.63 -0.85 0.00 0.00 174.74 175.55 2wrk n LYS 47 N 8.13 1.48 0.00 1.40 5.02 -1.22 -3.47 118.16 129.50 2wrk n LYS 47 Ca 0.33 -0.70 0.08 0.00 -2.02 0.00 0.00 58.31 56.00 2wrk n LYS 47 Cb 0.50 -1.46 0.04 0.00 -0.02 0.00 0.00 35.03 34.09 2wrk n LYS 47 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2wrk n LYS 48 N -0.13 1.43 -1.11 1.97 4.76 -1.26 -4.61 118.16 119.20 2wrk n LYS 48 Ca 0.19 -1.25 -0.26 0.00 -2.87 0.00 0.00 58.31 54.12 2wrk n LYS 48 Cb 0.28 -1.29 -0.08 0.00 -1.84 0.00 0.00 35.03 32.09 2wrk n LYS 48 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 2wrk n ASP 49 N 0.57 6.89 -0.12 4.39 -0.08 -1.23 -4.57 116.55 122.41 2wrk n ASP 49 Ca 0.09 -2.49 0.19 0.00 -1.51 0.00 0.00 54.79 51.07 2wrk n ASP 49 Cb 0.38 -1.43 0.60 0.00 2.34 0.00 0.00 41.12 43.01 2wrk n ASP 49 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 2wrk h HIS 50 N 4.35 0.26 -0.05 -0.67 3.86 -1.88 -2.26 115.15 118.76 2wrk h HIS 50 Ca 0.56 0.01 0.04 0.00 -1.16 0.00 0.00 60.37 59.81 2wrk h HIS 50 Cb 0.75 -0.08 -0.05 0.00 1.06 0.00 0.00 27.41 29.09 2wrk h HIS 50 CO 1.83 0.09 -0.22 0.45 0.86 0.00 0.00 177.93 180.95 2wrk h HIS 51 N 0.22 -0.57 -0.22 2.45 3.86 -2.00 -1.00 115.15 117.89 2wrk h HIS 51 Ca 0.35 0.02 -0.07 0.00 -1.16 0.00 0.00 60.37 59.51 2wrk h HIS 51 Cb 1.04 0.26 -0.01 0.00 1.06 0.00 0.00 27.41 29.76 2wrk h HIS 51 CO -0.00 -0.30 -0.15 0.77 0.86 0.00 0.00 177.93 179.11 2wrk h SER 52 N -0.32 0.36 -0.88 2.45 0.02 -1.81 -2.19 113.55 111.18 2wrk h SER 52 Ca 0.07 -0.09 0.21 0.00 -0.84 0.00 0.00 61.79 61.15 2wrk h SER 52 Cb 0.42 -0.10 -0.06 0.00 0.14 0.00 0.00 62.40 62.81 2wrk h SER 52 CO -0.23 0.54 0.59 -0.74 -1.14 0.00 0.00 176.83 175.86 2wrk h HIS 53 N 0.35 0.38 -0.56 3.45 6.17 -0.92 0.31 115.15 124.33 2wrk h HIS 53 Ca 0.07 0.01 -0.05 0.00 0.71 0.00 0.00 60.37 61.10 2wrk h HIS 53 Cb 0.48 -0.12 -0.02 0.00 2.52 0.00 0.00 27.41 30.27 2wrk h HIS 53 CO 0.01 0.10 0.14 -0.09 0.71 0.00 0.00 177.93 178.80 2wrk h ARG 54 N 0.29 0.89 0.46 5.26 2.43 -0.71 -2.43 114.38 120.57 2wrk h ARG 54 Ca 0.45 -0.21 -0.01 0.00 -0.81 0.00 0.00 59.98 59.40 2wrk h ARG 54 Cb 1.29 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.70 2wrk h ARG 54 CO -0.13 0.83 -0.47 0.78 -1.51 0.00 0.00 179.97 179.47 2wrk h GLY 55 N 0.79 -1.15 -0.66 2.80 0.00 -0.49 -2.28 103.07 102.09 2wrk h GLY 55 Ca 0.18 0.55 0.07 0.00 0.00 0.00 0.00 47.33 48.12 2wrk h GLY 55 CO 0.00 -0.36 -0.35 -0.10 0.00 0.00 0.00 176.54 175.73 2wrk n LEU 56 N -5.54 -0.62 0.11 3.11 7.94 -0.76 0.01 117.00 121.24 2wrk n LEU 56 Ca -0.11 1.17 -0.11 0.00 -1.11 0.00 0.00 56.01 55.84 2wrk n LEU 56 Cb 0.44 -0.18 -0.07 0.00 0.53 0.00 0.00 43.42 44.14 2wrk n LEU 56 CO 0.27 -0.98 0.51 -0.07 -1.11 0.00 0.00 177.39 176.01 2wrk h LEU 57 N 0.00 -1.03 -0.89 -1.96 -0.00 -0.99 0.30 115.31 110.74 2wrk h LEU 57 Ca 0.14 0.10 0.24 0.00 -0.00 0.00 0.00 57.88 58.36 2wrk h LEU 57 Cb 0.30 0.37 -0.15 0.00 -0.00 0.00 0.00 40.66 41.18 2wrk h LEU 57 CO -0.63 -0.39 0.13 0.24 -0.00 0.00 0.00 178.44 177.79 2wrk h MET 58 N -0.55 0.11 -0.03 1.13 2.86 -0.01 0.39 114.93 118.83 2wrk h MET 58 Ca -0.01 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.65 2wrk h MET 58 Cb 0.53 -0.03 -0.04 0.00 0.06 0.00 0.00 31.60 32.12 2wrk h MET 58 CO -0.16 0.07 -0.17 1.98 1.06 0.00 0.00 176.91 179.70 2wrk h MET 59 N 0.12 -0.26 0.20 1.72 -1.53 0.10 -0.27 114.93 115.02 2wrk h MET 59 Ca 0.55 0.02 -0.01 0.00 -3.44 0.00 0.00 59.70 56.81 2wrk h MET 59 Cb 1.11 0.06 0.00 0.00 -0.55 0.00 0.00 31.60 32.22 2wrk h MET 59 CO -0.75 -0.17 -0.10 0.28 0.14 0.00 0.00 176.91 176.32 2wrk h VAL 60 N -0.27 0.84 -0.14 -5.77 2.07 0.33 -2.40 116.25 110.91 2wrk h VAL 60 Ca 0.06 -0.18 0.05 0.00 0.82 0.00 0.00 66.70 67.45 2wrk h VAL 60 Cb 0.35 0.95 -0.07 0.00 -1.52 0.00 0.00 31.29 31.01 2wrk h VAL 60 CO -0.19 0.04 -0.34 1.23 0.02 0.00 0.00 177.57 178.33 2wrk h GLY 61 N -0.36 -0.49 0.11 2.17 0.00 -0.56 0.44 103.07 104.38 2wrk h GLY 61 Ca -0.03 0.42 0.21 0.00 0.00 0.00 0.00 47.33 47.94 2wrk h GLY 61 CO 0.05 -0.22 0.62 -1.61 0.00 0.00 0.00 176.54 175.37 2wrk h GLN 62 N -0.41 0.59 -0.15 4.80 5.75 -0.98 0.16 115.11 124.87 2wrk h GLN 62 Ca 0.09 -0.04 -0.02 0.00 -0.15 0.00 0.00 58.65 58.54 2wrk h GLN 62 Cb 0.57 -0.13 -0.01 0.00 1.07 0.00 0.00 27.48 28.98 2wrk h GLN 62 CO -0.37 0.39 0.02 -0.09 -2.65 0.00 0.00 178.83 176.14 2wrk h ARG 63 N 0.61 0.25 -0.70 1.69 2.43 -0.46 -2.93 114.38 115.27 2wrk h ARG 63 Ca 0.56 -0.07 0.14 0.00 -0.81 0.00 0.00 59.98 59.80 2wrk h ARG 63 Cb 1.08 -0.03 -0.13 0.00 -0.42 0.00 0.00 29.97 30.47 2wrk h ARG 63 CO -0.33 0.43 -0.19 -0.09 -1.51 0.00 0.00 179.97 178.28 2wrk h ARG 64 N 0.03 -0.01 0.00 0.20 2.43 0.96 0.31 114.38 118.30 2wrk h ARG 64 Ca 0.05 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.23 2wrk h ARG 64 Cb 0.30 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.82 2wrk h ARG 64 CO 0.00 -0.01 -0.27 0.00 -1.51 0.00 0.00 179.97 178.18 2wrk h ARG 65 N -0.01 -0.33 -0.67 0.20 -0.00 -1.22 0.47 114.38 112.83 2wrk h ARG 65 Ca 0.33 0.02 0.10 0.00 -0.50 0.00 0.00 59.98 59.93 2wrk h ARG 65 Cb 0.52 0.07 -0.12 0.00 0.00 0.00 0.00 29.97 30.45 2wrk h ARG 65 CO -0.73 -0.22 -0.43 -0.07 0.00 0.00 0.00 179.97 178.53 2wrk h LEU 66 N -0.34 -1.49 -0.07 3.04 4.07 -1.20 0.56 115.31 119.89 2wrk h LEU 66 Ca 0.01 0.26 0.03 0.00 0.08 0.00 0.00 57.88 58.25 2wrk h LEU 66 Cb 0.36 0.70 -0.04 0.00 1.08 0.00 0.00 40.66 42.77 2wrk h LEU 66 CO -0.18 -0.32 -0.13 -0.07 -1.08 0.00 0.00 178.44 176.66 2wrk h LEU 67 N -0.17 -0.40 -0.92 1.67 3.38 -0.57 -1.05 115.31 117.25 2wrk h LEU 67 Ca 0.21 0.07 0.11 0.00 0.09 0.00 0.00 57.88 58.36 2wrk h LEU 67 Cb 0.56 0.18 -0.08 0.00 0.09 0.00 0.00 40.66 41.41 2wrk h LEU 67 CO -0.75 -0.18 0.56 -0.09 0.09 0.00 0.00 178.44 178.07 2wrk h ARG 68 N -0.19 0.86 0.17 1.13 2.43 0.21 -0.58 114.38 118.41 2wrk h ARG 68 Ca 0.07 -0.05 0.01 0.00 -0.81 0.00 0.00 59.98 59.20 2wrk h ARG 68 Cb 0.29 -0.19 -0.03 0.00 -0.42 0.00 0.00 29.97 29.61 2wrk h ARG 68 CO -0.18 0.57 -0.27 -0.92 -1.51 0.00 0.00 179.97 177.66 2wrk h TYR 69 N 0.89 -0.71 -0.19 2.20 3.20 0.10 -2.18 116.97 120.29 2wrk h TYR 69 Ca 0.46 0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.39 2wrk h TYR 69 Cb 0.46 0.29 -0.06 0.00 1.54 0.00 0.00 36.73 38.96 2wrk h TYR 69 CO -0.03 -0.38 -0.21 1.25 -1.64 0.00 0.00 178.16 177.16 2wrk h LEU 70 N -0.51 -0.66 -1.84 2.82 5.85 -0.32 0.16 115.31 120.82 2wrk h LEU 70 Ca 0.02 0.12 0.19 0.00 0.84 0.00 0.00 57.88 59.04 2wrk h LEU 70 Cb 0.51 0.31 -0.04 0.00 0.37 0.00 0.00 40.66 41.81 2wrk h LEU 70 CO -0.12 -0.25 0.51 -0.61 -0.34 0.00 0.00 178.44 177.62 2wrk h GLN 71 N -0.23 0.14 0.07 1.25 4.15 -0.94 0.86 115.11 120.41 2wrk h GLN 71 Ca 0.12 -0.01 -0.27 0.00 0.77 0.00 0.00 58.65 59.26 2wrk h GLN 71 Cb 0.41 -0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.06 2wrk h GLN 71 CO -0.33 0.09 -1.32 -0.09 -1.93 0.00 0.00 178.83 175.25 2wrk h ARG 72 N 0.14 0.15 0.13 1.69 2.43 -0.53 -3.28 114.38 115.11 2wrk h ARG 72 Ca 0.35 -0.26 -0.01 0.00 -0.81 0.00 0.00 59.98 59.26 2wrk h ARG 72 Cb 1.18 0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.83 2wrk h ARG 72 CO -0.05 1.03 -0.06 0.93 -1.51 0.00 0.00 179.97 180.31 2wrk h GLU 73 N 0.04 -0.17 -2.57 0.20 4.39 0.24 -3.44 114.58 113.26 2wrk h GLU 73 Ca -0.15 0.01 -0.54 0.00 0.34 0.00 0.00 59.36 59.02 2wrk h GLU 73 Cb 1.93 0.04 -0.38 0.00 -0.10 0.00 0.00 28.75 30.23 2wrk h GLU 73 CO 0.15 -0.11 -0.81 0.34 -1.16 0.00 0.00 179.01 177.42 2wrk s ASP 74 N -5.00 2.94 0.00 1.42 2.15 0.26 -4.96 116.67 113.47 2wrk s ASP 74 Ca -0.03 -1.86 0.00 0.00 0.43 0.00 0.00 52.55 51.09 2wrk s ASP 74 Cb 0.00 -0.28 0.00 0.00 -0.30 0.00 0.00 42.92 42.34 2wrk s ASP 74 CO 0.08 -0.34 0.09 -0.81 -0.17 0.00 0.00 175.17 174.01 2wrk n PRO 75 N 4.41 0.00 0.00 4.34 -0.04 -1.24 -2.91 135.00 139.56 2wrk n PRO 75 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 2wrk n PRO 75 Cb 0.39 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 32.76 2wrk n PRO 75 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2wrk n GLU 76 N -0.58 0.00 0.00 0.54 4.07 -1.26 -3.45 120.64 119.96 2wrk n GLU 76 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 2wrk n GLU 76 Cb 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 31.44 31.21 2wrk n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 2wrk n ARG 77 N -0.79 0.00 -0.00 5.31 1.85 -1.19 0.79 116.66 122.63 2wrk n ARG 77 Ca 0.00 0.03 -0.00 0.00 -1.00 0.00 0.00 57.85 56.88 2wrk n ARG 77 Cb 0.00 -1.51 -0.00 0.00 -1.05 0.00 0.00 32.46 29.90 2wrk n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 2wrk h TYR 78 N 0.00 -0.00 -0.97 2.89 3.20 -1.70 -2.58 116.97 117.81 2wrk h TYR 78 Ca 0.00 -0.00 0.38 0.00 3.14 0.00 0.00 58.73 62.25 2wrk h TYR 78 Cb 0.02 0.00 -0.15 0.00 1.54 0.00 0.00 36.73 38.14 2wrk h TYR 78 CO 0.00 -0.00 0.55 0.54 -1.64 0.00 0.00 178.16 177.61 2wrk n ARG 79 N -2.00 -0.05 0.00 1.82 1.74 0.24 -1.48 116.66 116.92 2wrk n ARG 79 Ca -0.00 1.18 0.00 0.00 -0.77 0.00 0.00 57.85 58.26 2wrk n ARG 79 Cb 0.00 -2.18 0.00 0.00 -1.02 0.00 0.00 32.46 29.26 2wrk n ARG 79 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wrk n ALA 80 N -2.40 0.00 -0.02 7.54 0.00 -0.78 -2.93 120.51 121.92 2wrk n ALA 80 Ca 0.34 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.77 2wrk n ALA 80 Cb 1.20 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.64 2wrk n ALA 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 2wrk n LEU 81 N -0.43 -0.05 -0.48 0.00 7.94 -0.55 0.14 117.00 123.58 2wrk n LEU 81 Ca 0.00 0.54 0.41 0.00 -1.11 0.00 0.00 56.01 55.85 2wrk n LEU 81 Cb 0.00 -0.24 0.73 0.00 0.53 0.00 0.00 43.42 44.44 2wrk n LEU 81 CO 0.00 -0.30 1.35 -0.29 -1.11 0.00 0.00 177.39 177.05 2wrk h ILE 82 N 0.00 0.22 0.03 1.96 -0.00 -1.47 -0.99 117.51 117.26 2wrk h ILE 82 Ca 0.01 -0.02 -0.21 0.00 -0.00 0.00 0.00 64.86 64.64 2wrk h ILE 82 Cb 0.02 0.17 -0.02 0.00 -0.00 0.00 0.00 36.82 36.98 2wrk h ILE 82 CO -0.04 0.01 -1.14 -0.08 -0.00 0.00 0.00 178.15 176.90 2wrk h GLU 83 N 0.05 0.07 -1.32 2.19 4.81 0.14 -2.00 114.58 118.52 2wrk h GLU 83 Ca 0.75 -0.12 0.00 0.00 -0.13 0.00 0.00 59.36 59.85 2wrk h GLU 83 Cb 2.78 0.05 0.00 0.00 0.63 0.00 0.00 28.75 32.20 2wrk h GLU 83 CO -0.12 1.06 0.00 1.63 -0.73 0.00 0.00 179.01 180.85 2wrk n LYS 84 N -4.28 0.46 0.00 1.92 5.02 0.11 -0.56 118.16 120.83 2wrk n LYS 84 Ca -0.27 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.02 2wrk n LYS 84 Cb 0.72 -1.26 0.00 0.00 -0.02 0.00 0.00 35.03 34.47 2wrk n LYS 84 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 2wrk n LEU 85 N 0.67 0.00 -2.60 -0.35 0.00 -0.99 -4.97 117.00 108.75 2wrk n LEU 85 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 56.01 55.98 2wrk n LEU 85 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.63 2wrk n LEU 85 CO 0.00 0.00 0.16 0.61 0.00 0.00 0.00 177.39 178.16 2wrk n GLY 86 N -0.00 -1.09 0.57 -3.96 0.00 0.28 -5.07 105.19 95.91 2wrk n GLY 86 Ca 0.00 0.61 -0.03 0.00 0.00 0.00 0.00 46.02 46.60 2wrk n GLY 86 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 2wrk n ILE 87 N -0.99 0.00 -3.14 -0.61 -5.35 -0.81 -5.01 119.36 103.45 2wrk n ILE 87 Ca 0.04 -0.33 -0.10 0.00 -0.27 0.00 0.00 62.75 62.09 2wrk n ILE 87 Cb 0.43 0.19 0.01 0.00 -1.74 0.00 0.00 39.64 38.53 2wrk n ILE 87 CO 0.00 0.00 0.00 -1.14 -1.76 0.00 0.00 176.55 173.65 2wrk n ARG 88 N -0.10 -1.74 0.00 6.28 0.00 -1.26 -4.87 116.66 114.97 2wrk n ARG 88 Ca 0.00 1.59 0.00 0.00 -0.00 0.00 0.00 57.85 59.44 2wrk n ARG 88 Cb 0.10 -4.91 0.00 0.00 0.00 0.00 0.00 32.46 27.65 2wrk n ARG 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04