#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh6 s SER 2 N 0.00 5.91 -0.09 1.61 0.01 -1.26 -5.04 113.70 114.84 1wh6 s SER 2 Ca 0.00 2.64 -0.14 0.00 1.31 0.00 0.00 55.95 59.76 1wh6 s SER 2 Cb 0.00 -2.63 0.03 0.00 0.21 0.00 0.00 66.02 63.63 1wh6 s SER 2 CO 0.00 -1.12 0.37 -0.94 0.41 0.00 0.00 173.24 171.95 1wh6 s SER 3 N -0.91 -0.33 0.01 2.44 1.04 -1.26 -5.17 113.70 109.52 1wh6 s SER 3 Ca 0.63 0.51 -0.00 0.00 0.48 0.00 0.00 55.95 57.58 1wh6 s SER 3 Cb -0.37 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.34 1wh6 s SER 3 CO 0.46 -0.27 0.01 0.61 0.98 0.00 0.00 173.24 175.04 1wh6 n GLY 4 N 2.21 2.30 0.61 7.32 0.00 -1.26 -5.08 105.19 111.28 1wh6 n GLY 4 Ca -0.16 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 44.74 1wh6 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wh6 n SER 5 N -1.32 0.00 -4.63 1.61 3.41 -1.26 -5.10 113.62 106.34 1wh6 n SER 5 Ca -0.00 0.00 -0.43 0.00 -0.26 0.00 0.00 58.87 58.18 1wh6 n SER 5 Cb 0.01 0.15 -0.03 0.00 -0.26 0.00 0.00 64.21 64.09 1wh6 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1wh6 s SER 6 N -1.55 6.28 0.29 4.04 1.04 -1.26 -5.00 113.70 117.53 1wh6 s SER 6 Ca 0.00 1.62 0.07 0.00 0.48 0.00 0.00 55.95 58.12 1wh6 s SER 6 Cb 0.00 -2.53 -0.06 0.00 0.10 0.00 0.00 66.02 63.53 1wh6 s SER 6 CO 0.00 -1.34 -0.05 -0.83 0.98 0.00 0.00 173.24 172.00 1wh6 s GLY 7 N 4.64 1.88 0.02 7.32 0.00 -1.26 -5.11 107.32 114.81 1wh6 s GLY 7 Ca 0.74 -1.93 -0.28 0.00 0.00 0.00 0.00 44.72 43.24 1wh6 s GLY 7 CO 0.31 -1.86 0.95 1.20 0.00 0.00 0.00 173.10 173.70 1wh6 s GLN 8 N -3.73 0.85 0.21 2.90 -0.21 -1.26 -4.95 119.66 113.46 1wh6 s GLN 8 Ca 0.30 -0.37 -0.10 0.00 0.02 0.00 0.00 55.36 55.22 1wh6 s GLN 8 Cb 0.04 0.35 0.25 0.00 1.00 0.00 0.00 33.01 34.65 1wh6 s GLN 8 CO 0.13 -0.38 1.77 0.10 -2.12 0.00 0.00 175.29 174.79 1wh6 h TYR 9 N 2.00 0.51 -0.72 0.91 -0.00 -1.97 -2.08 116.97 115.62 1wh6 h TYR 9 Ca -0.22 0.03 -0.05 0.00 0.00 0.00 0.00 58.73 58.49 1wh6 h TYR 9 Cb 1.23 -0.14 -0.03 0.00 0.00 0.00 0.00 36.73 37.79 1wh6 h TYR 9 CO 0.29 0.19 0.26 1.05 -0.00 0.00 0.00 178.16 179.95 1wh6 h GLU 10 N 0.51 1.09 0.00 0.10 4.11 -1.99 -1.63 114.58 116.77 1wh6 h GLU 10 Ca 0.30 -0.21 -0.01 0.00 0.07 0.00 0.00 59.36 59.50 1wh6 h GLU 10 Cb 0.29 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.37 1wh6 h GLU 10 CO -0.24 0.91 -0.06 1.25 0.07 0.00 0.00 179.01 180.94 1wh6 h LEU 11 N 1.04 0.00 -2.05 3.06 7.12 -1.76 0.51 115.31 123.23 1wh6 h LEU 11 Ca 0.24 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.25 1wh6 h LEU 11 Cb 0.25 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.38 1wh6 h LEU 11 CO -0.01 0.06 0.00 -1.22 -0.13 0.00 0.00 178.44 177.14 1wh6 n TYR 12 N -3.39 0.22 0.57 1.25 4.01 -0.84 -4.25 117.16 114.74 1wh6 n TYR 12 Ca -0.02 -0.11 0.12 0.00 -0.16 0.00 0.00 57.90 57.73 1wh6 n TYR 12 Cb 0.20 0.00 0.45 0.00 -0.31 0.00 0.00 39.34 39.69 1wh6 n TYR 12 CO 0.00 0.00 0.00 -0.12 -0.46 0.00 0.00 176.86 176.28 1wh6 n MET 13 N 1.35 0.16 -0.00 -0.72 1.56 0.17 -4.42 117.12 115.21 1wh6 n MET 13 Ca 0.17 0.27 -0.01 0.00 -0.27 0.00 0.00 57.70 57.86 1wh6 n MET 13 Cb 0.59 -1.74 -0.00 0.00 2.15 0.00 0.00 33.22 34.22 1wh6 n MET 13 CO 0.00 0.00 0.00 0.66 -0.73 0.00 0.00 175.97 175.90 1wh6 n TYR 14 N -2.02 0.00 -0.51 1.12 4.01 -1.26 -5.05 117.16 113.45 1wh6 n TYR 14 Ca 0.04 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.49 1wh6 n TYR 14 Cb 0.30 -0.04 0.27 0.00 -0.31 0.00 0.00 39.34 39.55 1wh6 n TYR 14 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 1wh6 s ARG 15 N -1.21 -1.72 0.45 -0.72 3.00 -1.26 -5.09 118.95 112.40 1wh6 s ARG 15 Ca -0.02 0.52 0.07 0.00 -1.00 0.00 0.00 55.73 55.29 1wh6 s ARG 15 Cb 0.00 -1.49 -0.03 0.00 0.00 0.00 0.00 34.95 33.44 1wh6 s ARG 15 CO 0.03 -4.17 0.24 -1.21 0.00 0.00 0.00 175.30 170.19 1wh6 s GLU 16 N -4.72 2.27 0.02 5.12 8.01 -1.26 -4.91 118.70 123.24 1wh6 s GLU 16 Ca 0.69 -1.87 -0.08 0.00 0.01 0.00 0.00 54.97 53.71 1wh6 s GLU 16 Cb -0.20 -2.03 0.00 0.00 -4.31 0.00 0.00 34.13 27.59 1wh6 s GLU 16 CO 0.62 -0.24 0.15 0.54 0.01 0.00 0.00 175.26 176.34 1wh6 s VAL 17 N -2.63 0.10 -0.71 2.63 0.11 -1.26 -5.11 120.40 113.53 1wh6 s VAL 17 Ca 0.38 -0.82 -0.27 0.00 -2.93 0.00 0.00 61.98 58.34 1wh6 s VAL 17 Cb 0.01 -0.66 0.03 0.00 -1.53 0.00 0.00 36.38 34.23 1wh6 s VAL 17 CO 0.22 -0.45 1.28 -0.62 -3.33 0.00 0.00 175.10 172.20 1wh6 s ASP 18 N -1.72 6.18 0.62 3.54 -1.08 -1.26 -4.61 116.67 118.34 1wh6 s ASP 18 Ca -0.10 -0.34 0.36 0.00 -0.52 0.00 0.00 52.55 51.94 1wh6 s ASP 18 Cb -0.04 -2.56 2.07 0.00 -1.46 0.00 0.00 42.92 40.92 1wh6 s ASP 18 CO -0.01 -1.80 2.30 0.71 0.52 0.00 0.00 175.17 176.89 1wh6 h THR 19 N 6.07 0.32 0.45 1.71 1.35 -1.96 -0.03 112.91 120.82 1wh6 h THR 19 Ca -0.28 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.56 1wh6 h THR 19 Cb 1.05 0.99 0.00 0.00 -1.73 0.00 0.00 68.15 68.47 1wh6 h THR 19 CO 1.26 0.00 -0.22 -0.07 -0.25 0.00 0.00 175.52 176.25 1wh6 h LEU 20 N 0.00 -0.51 -1.19 3.87 -0.00 -1.90 -2.68 115.31 112.89 1wh6 h LEU 20 Ca 0.00 0.02 0.10 0.00 -0.00 0.00 0.00 57.88 58.00 1wh6 h LEU 20 Cb 0.01 0.13 -0.07 0.00 -0.00 0.00 0.00 40.66 40.74 1wh6 h LEU 20 CO -0.00 -0.27 0.58 -0.08 -0.00 0.00 0.00 178.44 178.67 1wh6 h GLU 21 N -0.80 0.85 0.20 1.13 4.22 -1.91 -1.53 114.58 116.75 1wh6 h GLU 21 Ca -0.06 -0.05 0.01 0.00 0.08 0.00 0.00 59.36 59.34 1wh6 h GLU 21 Cb 0.47 -0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.49 1wh6 h GLU 21 CO 0.10 0.57 -0.30 1.25 -2.18 0.00 0.00 179.01 178.45 1wh6 h LEU 22 N 0.88 -0.83 -1.34 1.64 5.85 -1.06 0.50 115.31 120.96 1wh6 h LEU 22 Ca 0.42 0.09 -0.00 0.00 0.84 0.00 0.00 57.88 59.23 1wh6 h LEU 22 Cb 0.43 0.30 -0.03 0.00 0.37 0.00 0.00 40.66 41.73 1wh6 h LEU 22 CO -0.18 -0.40 0.39 0.71 -0.34 0.00 0.00 178.44 178.61 1wh6 h THR 23 N -0.56 1.17 0.55 1.05 1.35 -0.95 -1.20 112.91 114.31 1wh6 h THR 23 Ca 0.01 -0.36 -0.02 0.00 -0.55 0.00 0.00 66.41 65.49 1wh6 h THR 23 Cb 0.56 0.28 -0.02 0.00 -1.73 0.00 0.00 68.15 67.24 1wh6 h THR 23 CO -0.12 0.18 -0.48 0.03 -0.25 0.00 0.00 175.52 174.87 1wh6 h ARG 24 N 0.85 -0.97 -0.38 4.72 -0.00 -0.67 0.01 114.38 117.94 1wh6 h ARG 24 Ca 0.23 0.07 0.08 0.00 -0.50 0.00 0.00 59.98 59.85 1wh6 h ARG 24 Cb -0.05 0.22 -0.08 0.00 0.00 0.00 0.00 29.97 30.06 1wh6 h ARG 24 CO -0.04 -0.65 -0.14 1.96 0.00 0.00 0.00 179.97 181.10 1wh6 h GLN 25 N -1.00 -0.06 0.35 0.04 1.08 -0.72 -1.61 115.11 113.19 1wh6 h GLN 25 Ca -0.07 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.13 1wh6 h GLN 25 Cb 0.85 0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.28 1wh6 h GLN 25 CO -0.02 -0.04 -0.26 0.28 -0.95 0.00 0.00 178.83 177.84 1wh6 h VAL 26 N -0.06 0.45 -0.73 -0.54 2.07 -1.08 -0.32 116.25 116.03 1wh6 h VAL 26 Ca 0.19 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.78 1wh6 h VAL 26 Cb 0.35 0.45 -0.05 0.00 -1.52 0.00 0.00 31.29 30.52 1wh6 h VAL 26 CO -0.43 0.00 0.48 0.11 0.02 0.00 0.00 177.57 177.76 1wh6 h LYS 27 N -0.61 0.71 0.10 1.57 1.57 -0.67 0.41 116.57 119.65 1wh6 h LYS 27 Ca -0.03 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1wh6 h LYS 27 Cb 0.53 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1wh6 h LYS 27 CO -0.00 0.47 -0.05 0.93 -0.57 0.00 0.00 179.45 180.23 1wh6 h GLU 28 N 0.74 -0.13 -0.99 3.15 5.08 -0.63 -2.02 114.58 119.78 1wh6 h GLU 28 Ca 0.32 0.01 0.11 0.00 -1.00 0.00 0.00 59.36 58.80 1wh6 h GLU 28 Cb 0.31 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.51 1wh6 h GLU 28 CO -0.11 0.28 0.63 -0.22 -1.00 0.00 0.00 179.01 178.59 1wh6 h LYS 29 N -0.57 0.99 0.19 2.33 3.64 -0.63 0.18 116.57 122.70 1wh6 h LYS 29 Ca -0.01 -0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.30 1wh6 h LYS 29 Cb 0.46 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.06 1wh6 h LYS 29 CO 0.02 0.66 -0.09 -0.07 -2.27 0.00 0.00 179.45 177.70 1wh6 h LEU 30 N 1.02 -0.22 -0.89 5.20 3.38 -0.93 -2.71 115.31 120.17 1wh6 h LEU 30 Ca 0.47 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.42 1wh6 h LEU 30 Cb 0.41 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.17 1wh6 h LEU 30 CO -0.23 -0.13 0.56 0.00 0.09 0.00 0.00 178.44 178.74 1wh6 h ALA 31 N 0.51 1.13 -0.05 1.53 0.00 -0.76 -0.94 119.26 120.68 1wh6 h ALA 31 Ca -0.03 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.82 1wh6 h ALA 31 Cb 0.23 -0.36 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1wh6 h ALA 31 CO 0.04 0.56 0.07 -0.22 0.00 0.00 0.00 179.25 179.71 1wh6 h LYS 32 N 1.22 0.00 -0.33 0.00 3.64 -0.76 -0.50 116.57 119.83 1wh6 h LYS 32 Ca 0.32 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.70 1wh6 h LYS 32 Cb -0.10 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.72 1wh6 h LYS 32 CO -0.07 0.00 0.00 0.09 -2.27 0.00 0.00 179.45 177.20 1wh6 n ASN 33 N -3.59 2.88 -1.12 4.20 3.02 -0.80 -4.91 115.26 114.94 1wh6 n ASN 33 Ca -0.02 -1.90 -0.12 0.00 -0.03 0.00 0.00 54.58 52.51 1wh6 n ASN 33 Cb 0.16 -0.21 -0.03 0.00 -0.61 0.00 0.00 39.78 39.08 1wh6 n ASN 33 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wh6 n GLY 34 N 0.70 0.72 3.80 7.41 0.00 -0.20 -4.83 105.19 112.79 1wh6 n GLY 34 Ca 0.12 -0.43 -0.38 0.00 0.00 0.00 0.00 46.02 45.33 1wh6 n GLY 34 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wh6 s ILE 35 N -2.51 4.51 -0.18 -0.61 1.01 -0.44 -4.76 121.20 118.22 1wh6 s ILE 35 Ca 0.00 1.46 -0.22 0.00 0.00 0.00 0.00 60.65 61.89 1wh6 s ILE 35 Cb 0.00 -3.99 -0.02 0.00 0.01 0.00 0.00 42.46 38.45 1wh6 s ILE 35 CO 0.00 0.42 0.68 0.00 0.00 0.00 0.00 174.94 176.05 1wh6 h GLN 37 N 7.41 0.00 0.70 0.00 7.50 -1.99 -1.47 115.11 127.25 1wh6 h GLN 37 Ca -0.31 0.00 -0.03 0.00 0.50 0.00 0.00 58.65 58.80 1wh6 h GLN 37 Cb 1.14 0.00 0.01 0.00 0.05 0.00 0.00 27.48 28.68 1wh6 h GLN 37 CO 0.79 0.09 -0.33 -0.09 -1.50 0.00 0.00 178.83 177.78 1wh6 h ARG 38 N 0.00 -0.90 -0.67 1.46 2.43 -1.93 -1.58 114.38 113.19 1wh6 h ARG 38 Ca -0.00 0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 1wh6 h ARG 38 Cb 0.18 0.20 -0.03 0.00 -0.42 0.00 0.00 29.97 29.90 1wh6 h ARG 38 CO 0.01 -0.60 0.37 0.82 -1.51 0.00 0.00 179.97 179.06 1wh6 h ILE 39 N -0.99 1.20 0.32 1.20 2.04 -1.86 0.52 117.51 119.94 1wh6 h ILE 39 Ca -0.10 -0.48 -0.00 0.00 1.00 0.00 0.00 64.86 65.28 1wh6 h ILE 39 Cb 0.72 0.29 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 1wh6 h ILE 39 CO 0.16 0.22 -0.32 0.15 0.00 0.00 0.00 178.15 178.35 1wh6 h PHE 40 N 0.93 -0.86 -0.53 1.37 3.57 -1.31 -0.03 116.94 120.08 1wh6 h PHE 40 Ca 0.24 0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.82 1wh6 h PHE 40 Cb 0.01 0.33 -0.06 0.00 2.79 0.00 0.00 35.95 39.02 1wh6 h PHE 40 CO 0.01 -0.46 0.19 0.78 -2.23 0.00 0.00 178.31 176.60 1wh6 h GLY 41 N -0.67 0.71 0.45 2.40 0.00 -0.21 -0.50 103.07 105.25 1wh6 h GLY 41 Ca -0.02 -0.11 -0.02 0.00 0.00 0.00 0.00 47.33 47.18 1wh6 h GLY 41 CO -0.06 0.01 -0.22 -2.09 0.00 0.00 0.00 176.54 174.18 1wh6 h GLU 42 N 0.38 -0.58 0.14 4.80 4.81 -0.50 0.22 114.58 123.84 1wh6 h GLU 42 Ca 0.26 0.04 -0.31 0.00 -0.13 0.00 0.00 59.36 59.22 1wh6 h GLU 42 Cb 0.28 0.13 -0.00 0.00 0.63 0.00 0.00 28.75 29.79 1wh6 h GLU 42 CO -0.26 -0.39 -1.52 0.87 -0.73 0.00 0.00 179.01 176.98 1wh6 h LYS 43 N -0.66 0.29 0.00 1.92 1.57 -1.04 -2.98 116.57 115.66 1wh6 h LYS 43 Ca -0.06 -0.49 -0.01 0.00 -1.87 0.00 0.00 60.65 58.22 1wh6 h LYS 43 Cb 0.46 0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.95 1wh6 h LYS 43 CO 0.10 1.17 -0.25 0.28 -0.57 0.00 0.00 179.45 180.18 1wh6 h VAL 44 N 0.08 0.18 0.03 0.50 2.07 -1.23 -3.41 116.25 114.47 1wh6 h VAL 44 Ca -0.24 -1.16 -0.23 0.00 0.82 0.00 0.00 66.70 65.89 1wh6 h VAL 44 Cb 2.03 0.37 -0.02 0.00 -1.52 0.00 0.00 31.29 32.15 1wh6 h VAL 44 CO 0.18 0.06 -1.06 -0.07 0.02 0.00 0.00 177.57 176.70 1wh6 h LEU 45 N -1.00 0.10 0.00 2.57 3.38 -1.04 -3.48 115.31 115.84 1wh6 h LEU 45 Ca -0.02 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.84 1wh6 h LEU 45 Cb 0.32 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1wh6 h LEU 45 CO -0.01 1.09 0.00 0.61 0.09 0.00 0.00 178.44 180.21 1wh6 n GLY 46 N 1.39 1.00 3.31 0.83 0.00 0.61 -4.69 105.19 107.64 1wh6 n GLY 46 Ca -0.02 -0.52 -0.22 0.00 0.00 0.00 0.00 46.02 45.26 1wh6 n GLY 46 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wh6 s LEU 47 N 0.00 2.40 0.72 0.99 1.43 -0.21 -4.95 118.68 119.06 1wh6 s LEU 47 Ca 0.00 -0.81 -0.11 0.00 -1.03 0.00 0.00 54.13 52.18 1wh6 s LEU 47 Cb 0.00 -0.80 0.02 0.00 0.03 0.00 0.00 46.19 45.44 1wh6 s LEU 47 CO 0.00 -0.03 1.07 -0.44 0.23 0.00 0.00 176.35 177.18 1wh6 s SER 48 N -2.46 5.10 0.13 2.29 0.01 -1.26 -2.28 113.70 115.23 1wh6 s SER 48 Ca 0.13 1.64 -0.24 0.00 1.31 0.00 0.00 55.95 58.78 1wh6 s SER 48 Cb -0.07 -2.47 -0.06 0.00 0.21 0.00 0.00 66.02 63.64 1wh6 s SER 48 CO 0.06 -1.63 1.42 1.67 0.41 0.00 0.00 173.24 175.17 1wh6 n GLN 49 N -3.25 -0.35 0.08 12.44 7.27 -1.26 -1.52 117.38 130.80 1wh6 n GLN 49 Ca 0.08 1.40 0.00 0.00 0.07 0.00 0.00 57.00 58.55 1wh6 n GLN 49 Cb 0.54 -2.06 -0.04 0.00 2.41 0.00 0.00 30.24 31.09 1wh6 n GLN 49 CO 0.00 0.00 0.00 0.78 0.07 0.00 0.00 177.06 177.91 1wh6 h GLY 50 N 0.00 0.00 0.75 1.69 0.00 -1.98 -1.16 103.07 102.38 1wh6 h GLY 50 Ca 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.44 1wh6 h GLY 50 CO -0.74 0.00 -0.33 1.76 0.00 0.00 0.00 176.54 177.22 1wh6 h SER 51 N 0.00 -0.87 -0.15 0.19 0.02 -1.87 -1.57 113.55 109.29 1wh6 h SER 51 Ca -0.07 0.06 -0.08 0.00 -0.84 0.00 0.00 61.79 60.86 1wh6 h SER 51 Cb 1.52 0.28 -0.02 0.00 0.14 0.00 0.00 62.40 64.32 1wh6 h SER 51 CO 0.06 -0.50 -0.16 1.62 -1.14 0.00 0.00 176.83 176.72 1wh6 h VAL 52 N -0.77 1.25 -0.28 2.27 3.04 -1.27 -2.30 116.25 118.18 1wh6 h VAL 52 Ca -0.04 -1.12 0.01 0.00 -1.01 0.00 0.00 66.70 64.54 1wh6 h VAL 52 Cb 0.65 1.18 -0.02 0.00 -2.01 0.00 0.00 31.29 31.10 1wh6 h VAL 52 CO 0.00 0.37 0.15 -1.28 -1.01 0.00 0.00 177.57 175.80 1wh6 h SER 53 N 0.50 0.23 -0.43 3.17 0.87 -1.06 0.59 113.55 117.43 1wh6 h SER 53 Ca 0.09 0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.65 1wh6 h SER 53 Cb 0.56 -0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.46 1wh6 h SER 53 CO 0.04 0.17 0.25 -0.78 -0.53 0.00 0.00 176.83 175.98 1wh6 h ASP 54 N 0.31 0.51 0.83 6.23 3.58 -1.15 -2.32 116.42 124.42 1wh6 h ASP 54 Ca 0.11 -0.06 -0.04 0.00 0.42 0.00 0.00 57.03 57.47 1wh6 h ASP 54 Cb 0.02 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 40.94 1wh6 h ASP 54 CO -0.07 0.42 -0.47 -0.03 -2.88 0.00 0.00 179.24 176.21 1wh6 h MET 55 N 0.56 -1.16 -0.66 0.28 4.05 -0.79 0.15 114.93 117.35 1wh6 h MET 55 Ca 0.15 0.08 0.03 0.00 -0.28 0.00 0.00 59.70 59.68 1wh6 h MET 55 Cb 0.00 0.26 -0.04 0.00 -0.80 0.00 0.00 31.60 31.03 1wh6 h MET 55 CO -0.03 -0.78 0.44 -0.07 0.23 0.00 0.00 176.91 176.71 1wh6 h LEU 56 N -1.21 0.68 0.21 3.39 3.38 -0.97 -1.06 115.31 119.74 1wh6 h LEU 56 Ca -0.11 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.84 1wh6 h LEU 56 Cb 0.95 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.55 1wh6 h LEU 56 CO 0.14 0.47 -0.10 0.28 0.09 0.00 0.00 178.44 179.32 1wh6 h SER 57 N 0.80 -0.24 -2.59 -0.43 0.02 -1.10 -3.43 113.55 106.58 1wh6 h SER 57 Ca 0.27 -0.28 -0.59 0.00 -0.84 0.00 0.00 61.79 60.34 1wh6 h SER 57 Cb 0.07 0.06 -0.39 0.00 0.14 0.00 0.00 62.40 62.28 1wh6 h SER 57 CO -0.07 0.23 -0.88 0.00 -1.14 0.00 0.00 176.83 174.96 1wh6 s ARG 58 N -3.98 1.10 0.82 3.45 1.70 0.48 -5.10 118.95 117.42 1wh6 s ARG 58 Ca -0.13 -2.16 -0.11 0.00 -0.47 0.00 0.00 55.73 52.86 1wh6 s ARG 58 Cb 0.01 -1.75 0.08 0.00 -0.57 0.00 0.00 34.95 32.72 1wh6 s ARG 58 CO 0.51 -1.33 1.10 -1.25 -1.08 0.00 0.00 175.30 173.25 1wh6 s PRO 59 N 0.02 1.87 0.64 3.89 0.04 -0.41 -4.47 135.00 136.57 1wh6 s PRO 59 Ca 0.28 1.16 -0.13 0.00 0.04 0.00 0.00 61.00 62.36 1wh6 s PRO 59 Cb -0.03 -1.85 -0.02 0.00 0.04 0.00 0.00 34.50 32.63 1wh6 s PRO 59 CO -0.15 -1.92 1.05 0.15 0.04 0.00 0.00 177.00 176.18 1wh6 s LYS 60 N -4.87 3.20 0.79 4.56 -0.14 -1.26 -4.96 119.74 117.06 1wh6 s LYS 60 Ca 0.62 1.05 -0.14 0.00 -1.36 0.00 0.00 55.97 56.14 1wh6 s LYS 60 Cb -0.18 -2.02 0.06 0.00 -1.68 0.00 0.00 37.83 34.01 1wh6 s LYS 60 CO 0.57 -0.90 1.14 -0.35 -0.76 0.00 0.00 175.35 175.05 1wh6 n PRO 61 N -2.55 0.28 -0.10 -1.68 -0.05 -1.26 -4.74 135.00 124.89 1wh6 n PRO 61 Ca 0.08 0.17 -0.10 0.00 -0.05 0.00 0.00 63.50 63.59 1wh6 n PRO 61 Cb 0.53 -2.38 -0.03 0.00 -0.05 0.00 0.00 33.50 31.57 1wh6 n PRO 61 CO 0.00 0.00 0.00 2.35 -0.05 0.00 0.00 175.50 177.80 1wh6 h TRP 62 N -0.73 0.53 -0.14 0.54 2.91 -1.94 -2.78 115.95 114.34 1wh6 h TRP 62 Ca -0.47 -0.06 0.01 0.00 1.13 0.00 0.00 58.89 59.50 1wh6 h TRP 62 Cb 1.31 -0.15 -0.01 0.00 -0.51 0.00 0.00 29.16 29.80 1wh6 h TRP 62 CO 0.44 0.56 0.09 0.77 -1.03 0.00 0.00 178.44 179.28 1wh6 h SER 63 N 0.34 0.12 -0.68 2.65 0.02 -1.92 -1.84 113.55 112.23 1wh6 h SER 63 Ca 0.10 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.00 1wh6 h SER 63 Cb 0.30 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 62.78 1wh6 h SER 63 CO 0.00 0.08 0.27 0.50 -1.14 0.00 0.00 176.83 176.54 1wh6 h LYS 64 N 0.14 1.04 -6.56 3.45 3.11 -1.87 -3.44 116.57 112.43 1wh6 h LYS 64 Ca 0.05 -0.18 -0.52 0.00 -2.81 0.00 0.00 60.65 57.19 1wh6 h LYS 64 Cb 0.05 -0.17 -0.03 0.00 -1.00 0.00 0.00 32.23 31.08 1wh6 h LYS 64 CO -0.01 0.85 0.17 -0.51 -2.81 0.00 0.00 179.45 177.14 1wh6 s LEU 65 N -9.59 4.49 0.81 5.20 1.43 -0.69 -5.06 118.68 115.26 1wh6 s LEU 65 Ca -0.11 1.58 -0.08 0.00 -1.03 0.00 0.00 54.13 54.49 1wh6 s LEU 65 Cb 0.16 -3.45 0.14 0.00 0.03 0.00 0.00 46.19 43.07 1wh6 s LEU 65 CO 0.82 0.13 1.12 0.42 0.23 0.00 0.00 176.35 179.07 1wh6 s THR 66 N -1.32 2.12 0.24 5.49 -4.23 -1.26 -4.83 115.64 111.85 1wh6 s THR 66 Ca 0.39 -0.28 -0.06 0.00 -1.18 0.00 0.00 61.69 60.56 1wh6 s THR 66 Cb -0.20 -2.84 0.21 0.00 1.34 0.00 0.00 72.50 71.01 1wh6 s THR 66 CO 0.24 0.00 1.71 1.56 -0.54 0.00 0.00 174.62 177.59 1wh6 h GLN 67 N -0.97 0.33 -0.25 3.99 4.20 -1.97 0.61 115.11 121.04 1wh6 h GLN 67 Ca -0.42 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.27 1wh6 h GLN 67 Cb 1.27 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.96 1wh6 h GLN 67 CO 0.45 0.22 0.14 -0.22 -0.67 0.00 0.00 178.83 178.74 1wh6 h LYS 68 N 0.34 0.34 0.00 1.46 3.11 -2.02 -0.99 116.57 118.81 1wh6 h LYS 68 Ca 0.39 -0.03 -0.08 0.00 -2.81 0.00 0.00 60.65 58.12 1wh6 h LYS 68 Cb 0.63 -0.07 -0.01 0.00 -1.00 0.00 0.00 32.23 31.77 1wh6 h LYS 68 CO -0.44 0.25 -0.46 0.78 -2.81 0.00 0.00 179.45 176.77 1wh6 h GLY 69 N 0.41 0.00 1.37 5.01 0.00 -1.33 -3.34 103.07 105.19 1wh6 h GLY 69 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1wh6 h GLY 69 CO -0.02 0.00 -0.62 3.21 0.00 0.00 0.00 176.54 179.12 1wh6 h ARG 70 N 0.00 0.00 -0.96 4.80 3.08 0.26 -3.40 114.38 118.17 1wh6 h ARG 70 Ca -0.01 0.00 0.14 0.00 0.07 0.00 0.00 59.98 60.17 1wh6 h ARG 70 Cb 1.30 0.00 -0.15 0.00 0.08 0.00 0.00 29.97 31.21 1wh6 h ARG 70 CO 0.05 0.00 -0.43 0.93 -1.07 0.00 0.00 179.97 179.45 1wh6 h GLU 71 N 0.00 -0.02 -0.34 0.04 5.08 -1.47 0.68 114.58 118.55 1wh6 h GLU 71 Ca 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1wh6 h GLU 71 Cb 0.98 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.22 1wh6 h GLU 71 CO 0.00 -0.01 0.13 -1.00 -1.00 0.00 0.00 179.01 177.13 1wh6 h PRO 72 N -0.02 0.51 -0.25 2.33 0.13 -1.84 -2.12 132.00 130.75 1wh6 h PRO 72 Ca 0.29 -0.10 -0.01 0.00 -0.87 0.00 0.00 66.00 65.32 1wh6 h PRO 72 Cb 0.56 -0.08 -0.01 0.00 0.13 0.00 0.00 31.00 31.59 1wh6 h PRO 72 CO -0.95 0.51 0.13 0.74 -0.23 0.00 0.00 178.00 178.20 1wh6 h PHE 73 N 0.41 0.32 -0.16 1.56 0.04 -1.47 0.90 116.94 118.53 1wh6 h PHE 73 Ca 0.11 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.85 1wh6 h PHE 73 Cb 0.19 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 38.23 1wh6 h PHE 73 CO -0.00 0.24 -0.02 0.82 -0.60 0.00 0.00 178.31 178.74 1wh6 h ILE 74 N 0.34 1.27 -0.24 -0.55 2.04 -0.57 -0.16 117.51 119.64 1wh6 h ILE 74 Ca 0.09 -0.93 -0.02 0.00 1.00 0.00 0.00 64.86 65.00 1wh6 h ILE 74 Cb 0.02 1.56 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 1wh6 h ILE 74 CO -0.01 0.28 0.08 0.03 0.00 0.00 0.00 178.15 178.52 1wh6 h ARG 75 N 0.03 0.34 -0.12 2.37 3.08 -0.67 -0.85 114.38 118.56 1wh6 h ARG 75 Ca 0.04 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.05 1wh6 h ARG 75 Cb 0.43 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.41 1wh6 h ARG 75 CO 0.01 0.30 0.05 1.98 -1.07 0.00 0.00 179.97 181.25 1wh6 h MET 76 N 0.34 0.18 -0.41 0.04 4.05 -0.53 0.09 114.93 118.68 1wh6 h MET 76 Ca 0.09 -0.03 0.02 0.00 -0.28 0.00 0.00 59.70 59.49 1wh6 h MET 76 Cb 0.10 -0.03 -0.03 0.00 -0.80 0.00 0.00 31.60 30.85 1wh6 h MET 76 CO -0.01 0.25 0.24 1.96 0.23 0.00 0.00 176.91 179.59 1wh6 h GLN 77 N 0.06 0.48 0.16 0.39 4.20 -0.33 -2.84 115.11 117.23 1wh6 h GLN 77 Ca 0.04 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wh6 h GLN 77 Cb 0.14 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 27.81 1wh6 h GLN 77 CO -0.00 0.32 -0.08 -0.07 -0.67 0.00 0.00 178.83 178.32 1wh6 h LEU 78 N 0.49 -0.19 -1.58 1.46 3.38 -1.15 -3.25 115.31 114.49 1wh6 h LEU 78 Ca 0.16 -0.30 0.20 0.00 0.09 0.00 0.00 57.88 58.03 1wh6 h LEU 78 Cb 0.00 0.05 -0.06 0.00 0.09 0.00 0.00 40.66 40.74 1wh6 h LEU 78 CO -0.07 0.24 0.59 -0.25 0.09 0.00 0.00 178.44 179.03 1wh6 h TRP 79 N -0.65 0.47 -0.52 1.13 7.01 -0.91 0.30 115.95 122.78 1wh6 h TRP 79 Ca -0.02 0.01 0.09 0.00 2.11 0.00 0.00 58.89 61.08 1wh6 h TRP 79 Cb 0.48 -0.14 -0.10 0.00 -2.10 0.00 0.00 29.16 27.29 1wh6 h TRP 79 CO 0.05 0.13 -0.38 -0.07 -2.79 0.00 0.00 178.44 175.38 1wh6 h LEU 80 N 0.36 -1.29 0.02 0.65 3.38 -1.53 -2.18 115.31 114.72 1wh6 h LEU 80 Ca 0.45 0.22 -0.39 0.00 0.09 0.00 0.00 57.88 58.25 1wh6 h LEU 80 Cb 1.18 0.60 -0.06 0.00 0.09 0.00 0.00 40.66 42.48 1wh6 h LEU 80 CO -0.15 -0.33 -2.26 -0.24 0.09 0.00 0.00 178.44 175.55 1wh6 n SER 81 N -5.42 1.98 0.23 -0.43 2.88 -0.69 -4.68 113.62 107.49 1wh6 n SER 81 Ca 0.02 0.14 0.16 0.00 -1.33 0.00 0.00 58.87 57.86 1wh6 n SER 81 Cb 0.35 -0.69 0.61 0.00 -0.75 0.00 0.00 64.21 63.73 1wh6 n SER 81 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 1wh6 h ASP 82 N -0.42 0.00 -6.35 -3.46 3.58 -0.48 -3.47 116.42 105.82 1wh6 h ASP 82 Ca -0.56 0.00 -0.49 0.00 0.42 0.00 0.00 57.03 56.40 1wh6 h ASP 82 Cb 1.76 0.00 -0.17 0.00 1.72 0.00 0.00 39.33 42.64 1wh6 h ASP 82 CO -0.18 0.00 -0.73 0.00 -2.88 0.00 0.00 179.24 175.45 1wh6 n GLN 83 N -2.82 -3.18 0.00 0.28 1.13 -0.82 -4.90 117.38 107.07 1wh6 n GLN 83 Ca 0.01 0.38 0.00 0.00 -1.94 0.00 0.00 57.00 55.45 1wh6 n GLN 83 Cb 0.29 -5.10 0.00 0.00 0.11 0.00 0.00 30.24 25.54 1wh6 n GLN 83 CO 0.00 0.00 0.00 1.47 -1.44 0.00 0.00 177.06 177.09 1wh6 n LEU 84 N -4.14 0.00 0.00 1.08 -0.00 -1.26 -4.89 117.00 107.79 1wh6 n LEU 84 Ca 0.05 0.57 0.00 0.00 -0.00 0.00 0.00 56.01 56.63 1wh6 n LEU 84 Cb 0.50 -0.07 0.00 0.00 -0.00 0.00 0.00 43.42 43.85 1wh6 n LEU 84 CO 0.74 -0.07 0.00 0.61 -0.00 0.00 0.00 177.39 178.67 1wh6 n GLY 85 N -0.93 1.99 2.06 1.47 0.00 -1.26 -4.21 105.19 104.31 1wh6 n GLY 85 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1wh6 n GLY 85 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1wh6 n GLN 86 N 0.00 0.00 -4.01 1.61 6.02 -1.26 -4.06 117.38 115.67 1wh6 n GLN 86 Ca 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 57.00 57.04 1wh6 n GLN 86 Cb 0.00 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.27 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wh6 n ALA 87 N -3.14 -3.89 0.80 -1.58 0.00 -1.26 -4.98 120.51 106.47 1wh6 n ALA 87 Ca 0.00 -0.71 0.00 0.00 0.00 0.00 0.00 53.44 52.73 1wh6 n ALA 87 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1wh6 n ALA 87 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1wh6 n VAL 88 N -0.98 0.00 -3.72 0.00 3.14 -1.26 -4.49 118.33 111.02 1wh6 n VAL 88 Ca 0.07 0.00 -0.15 0.00 -2.96 0.00 0.00 64.34 61.30 1wh6 n VAL 88 Cb 0.57 -0.26 -0.15 0.00 -1.06 0.00 0.00 33.84 32.94 1wh6 n VAL 88 CO 0.00 0.00 0.00 -0.83 -6.46 0.00 0.00 176.83 169.54 1wh6 s GLY 89 N -1.25 0.01 0.27 7.55 0.00 -1.26 -5.15 107.32 107.49 1wh6 s GLY 89 Ca 0.00 0.61 -0.21 0.00 0.00 0.00 0.00 44.72 45.12 1wh6 s GLY 89 CO 0.00 1.21 0.81 -0.86 0.00 0.00 0.00 173.10 174.26 1wh6 s GLN 90 N 1.55 1.74 -0.69 2.90 1.03 -1.26 -4.91 119.66 120.03 1wh6 s GLN 90 Ca -0.05 -1.02 -0.18 0.00 0.04 0.00 0.00 55.36 54.15 1wh6 s GLN 90 Cb -0.12 0.55 0.13 0.00 0.03 0.00 0.00 33.01 33.61 1wh6 s GLN 90 CO -0.06 -0.81 0.77 -0.65 -2.54 0.00 0.00 175.29 172.00 1wh6 s GLN 91 N -3.25 3.24 0.81 9.60 -0.21 -1.26 -5.05 119.66 123.54 1wh6 s GLN 91 Ca 0.13 -1.66 -0.11 0.00 0.02 0.00 0.00 55.36 53.75 1wh6 s GLN 91 Cb -0.05 -4.41 0.08 0.00 1.00 0.00 0.00 33.01 29.64 1wh6 s GLN 91 CO 0.07 -1.51 1.10 -1.25 -2.12 0.00 0.00 175.29 171.58 1wh6 s PRO 92 N 2.08 1.92 -0.01 2.91 0.04 -1.26 -4.74 135.00 135.94 1wh6 s PRO 92 Ca 0.15 1.19 -0.01 0.00 0.04 0.00 0.00 61.00 62.38 1wh6 s PRO 92 Cb -0.19 -1.86 0.00 0.00 0.04 0.00 0.00 34.50 32.50 1wh6 s PRO 92 CO 0.00 -1.89 0.02 0.41 0.04 0.00 0.00 177.00 175.59 1wh6 n GLY 93 N -0.94 -4.10 4.00 0.56 0.00 -1.26 -5.09 105.19 98.35 1wh6 n GLY 93 Ca 0.09 -0.12 -0.22 0.00 0.00 0.00 0.00 46.02 45.78 1wh6 n GLY 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wh6 s ALA 94 N -0.27 4.01 -0.61 4.61 0.00 -1.26 -5.02 121.76 123.23 1wh6 s ALA 94 Ca -0.03 -1.76 -0.27 0.00 0.00 0.00 0.00 51.96 49.91 1wh6 s ALA 94 Cb 0.00 -1.87 0.00 0.00 0.00 0.00 0.00 23.12 21.25 1wh6 s ALA 94 CO 0.07 -1.14 1.55 0.45 0.00 0.00 0.00 175.76 176.69 1wh6 s SER 95 N -4.65 5.85 0.96 0.00 0.15 -1.26 -4.98 113.70 109.77 1wh6 s SER 95 Ca 0.63 0.19 -0.11 0.00 0.70 0.00 0.00 55.95 57.36 1wh6 s SER 95 Cb -0.06 -2.54 0.17 0.00 -1.71 0.00 0.00 66.02 61.87 1wh6 s SER 95 CO 0.41 -1.95 1.10 -0.55 1.20 0.00 0.00 173.24 173.45 1wh6 s SER 96 N 5.54 2.70 0.00 5.45 0.15 -1.26 -4.81 113.70 121.47 1wh6 s SER 96 Ca 0.55 1.82 0.00 0.00 0.70 0.00 0.00 55.95 59.02 1wh6 s SER 96 Cb -0.11 -2.41 0.00 0.00 -1.71 0.00 0.00 66.02 61.79 1wh6 s SER 96 CO 0.22 -3.17 0.00 0.61 1.20 0.00 0.00 173.24 172.09 1wh6 n GLY 97 N -0.09 -1.82 3.75 9.45 0.00 -1.26 -5.02 105.19 110.20 1wh6 n GLY 97 Ca 0.08 0.84 -0.31 0.00 0.00 0.00 0.00 46.02 46.64 1wh6 n GLY 97 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wh6 s PRO 98 N 0.00 1.95 0.22 1.61 0.04 -1.26 -4.77 135.00 132.80 1wh6 s PRO 98 Ca 0.00 1.08 -0.09 0.00 0.04 0.00 0.00 61.00 62.02 1wh6 s PRO 98 Cb 0.00 -1.87 -0.01 0.00 0.04 0.00 0.00 34.50 32.66 1wh6 s PRO 98 CO 0.00 -1.83 0.36 -1.54 0.04 0.00 0.00 177.00 174.03 1wh6 s SER 99 N -3.39 -0.01 0.31 6.66 1.04 -1.26 -5.13 113.70 111.92 1wh6 s SER 99 Ca 0.62 -1.02 0.06 0.00 0.48 0.00 0.00 55.95 56.09 1wh6 s SER 99 Cb -0.17 0.51 -0.03 0.00 0.10 0.00 0.00 66.02 66.42 1wh6 s SER 99 CO 0.56 -1.02 0.25 -0.44 0.98 0.00 0.00 173.24 173.57 1wh6 s SER 100 N -3.04 1.49 0.00 7.02 0.01 -1.26 -5.03 113.70 112.90 1wh6 s SER 100 Ca 0.25 -1.70 0.00 0.00 1.31 0.00 0.00 55.95 55.81 1wh6 s SER 100 Cb 0.02 0.53 0.00 0.00 0.21 0.00 0.00 66.02 66.78 1wh6 s SER 100 CO 0.08 -1.02 0.00 0.61 0.41 0.00 0.00 173.24 173.32