#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 5.22 -0.32 1.61 0.01 -1.26 -5.13 113.70 113.84 1wh6 s SER 2 Ca 0.00 -0.71 0.04 0.00 1.31 0.00 0.00 55.95 56.59 1wh6 s SER 2 Cb 0.00 -0.34 0.17 0.00 0.21 0.00 0.00 66.02 66.07 1wh6 s SER 2 CO 0.00 -0.86 0.49 -0.55 0.41 0.00 0.00 173.24 172.72 1wh6 s SER 3 N -4.32 -0.36 0.00 2.44 0.15 -1.26 -5.10 113.70 105.26 1wh6 s SER 3 Ca 0.51 -0.41 0.00 0.00 0.70 0.00 0.00 55.95 56.75 1wh6 s SER 3 Cb -0.06 1.43 0.00 0.00 -1.71 0.00 0.00 66.02 65.68 1wh6 s SER 3 CO 0.31 -0.30 0.00 0.61 1.20 0.00 0.00 173.24 175.06 1wh6 n GLY 4 N 5.12 0.78 5.00 9.45 0.00 -1.26 -5.01 105.19 119.28 1wh6 n GLY 4 Ca 0.04 0.42 0.00 0.00 0.00 0.00 0.00 46.02 46.48 1wh6 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wh6 n SER 5 N 0.00 0.00 -4.93 1.61 2.88 -1.26 -4.87 113.62 107.05 1wh6 n SER 5 Ca 0.00 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.33 1wh6 n SER 5 Cb 0.00 0.00 0.05 0.00 -0.75 0.00 0.00 64.21 63.51 1wh6 n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wh6 s SER 6 N 0.00 5.15 0.00 -3.46 0.01 -1.26 -4.98 113.70 109.16 1wh6 s SER 6 Ca 0.00 -0.24 0.00 0.00 1.31 0.00 0.00 55.95 57.02 1wh6 s SER 6 Cb 0.00 -0.55 0.00 0.00 0.21 0.00 0.00 66.02 65.68 1wh6 s SER 6 CO 0.00 -1.23 0.00 0.61 0.41 0.00 0.00 173.24 173.03 1wh6 n GLY 7 N -2.33 -0.00 3.73 3.44 0.00 -1.26 -5.16 105.19 103.61 1wh6 n GLY 7 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 1wh6 n GLY 7 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wh6 s GLN 8 N 0.00 0.60 0.50 1.61 -0.21 -1.26 -4.93 119.66 115.97 1wh6 s GLN 8 Ca 0.00 0.31 0.32 0.00 0.02 0.00 0.00 55.36 56.01 1wh6 s GLN 8 Cb 0.00 -1.77 1.75 0.00 1.00 0.00 0.00 33.01 33.99 1wh6 s GLN 8 CO 0.00 -2.57 1.98 0.10 -2.12 0.00 0.00 175.29 172.68 1wh6 h TYR 9 N -1.77 0.00 -0.98 0.91 -0.00 -2.00 -2.12 116.97 111.00 1wh6 h TYR 9 Ca -0.52 0.00 0.19 0.00 0.00 0.00 0.00 58.73 58.40 1wh6 h TYR 9 Cb 1.33 0.00 -0.10 0.00 0.00 0.00 0.00 36.73 37.96 1wh6 h TYR 9 CO 0.03 0.00 0.61 0.93 -0.00 0.00 0.00 178.16 179.74 1wh6 h GLU 10 N 0.00 0.67 -0.29 0.10 5.08 -2.00 0.10 114.58 118.25 1wh6 h GLU 10 Ca 0.00 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.37 1wh6 h GLU 10 Cb 0.07 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.12 1wh6 h GLU 10 CO 0.00 0.44 -0.03 1.25 -1.00 0.00 0.00 179.01 179.67 1wh6 h LEU 11 N 0.69 -0.18 -1.03 1.33 6.46 -1.74 -2.59 115.31 118.26 1wh6 h LEU 11 Ca 0.55 0.07 -0.10 0.00 -0.12 0.00 0.00 57.88 58.29 1wh6 h LEU 11 Cb 0.95 0.14 -0.01 0.00 -0.73 0.00 0.00 40.66 41.01 1wh6 h LEU 11 CO -0.32 -0.06 -0.37 1.88 -0.62 0.00 0.00 178.44 178.95 1wh6 h TYR 12 N 0.05 0.24 -0.93 1.25 0.05 -1.08 -0.53 116.97 116.02 1wh6 h TYR 12 Ca 0.14 -0.06 0.05 0.00 0.05 0.00 0.00 58.73 58.91 1wh6 h TYR 12 Cb 0.20 -0.06 -0.06 0.00 1.01 0.00 0.00 36.73 37.82 1wh6 h TYR 12 CO -0.24 0.56 0.61 0.52 -1.05 0.00 0.00 178.16 178.56 1wh6 h MET 13 N 0.18 1.09 0.14 4.88 2.86 -0.63 -3.00 114.93 120.44 1wh6 h MET 13 Ca 0.02 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.59 1wh6 h MET 13 Cb 0.75 -0.24 0.00 0.00 0.06 0.00 0.00 31.60 32.16 1wh6 h MET 13 CO 0.06 0.72 -0.07 1.88 1.06 0.00 0.00 176.91 180.56 1wh6 h TYR 14 N 1.12 -0.17 -3.34 -0.22 0.05 -1.27 -3.48 116.97 109.66 1wh6 h TYR 14 Ca 0.38 -0.00 -0.63 0.00 0.05 0.00 0.00 58.73 58.53 1wh6 h TYR 14 Cb 0.10 0.06 -0.33 0.00 1.01 0.00 0.00 36.73 37.56 1wh6 h TYR 14 CO -0.00 0.20 -0.86 0.50 -1.05 0.00 0.00 178.16 176.95 1wh6 s ARG 15 N -2.77 2.64 1.19 4.88 6.06 -0.26 -5.12 118.95 125.57 1wh6 s ARG 15 Ca -0.10 -0.73 -0.17 0.00 -2.50 0.00 0.00 55.73 52.24 1wh6 s ARG 15 Cb -0.00 -2.06 0.28 0.00 0.06 0.00 0.00 34.95 33.23 1wh6 s ARG 15 CO 0.35 0.10 1.05 -1.83 -2.50 0.00 0.00 175.30 172.47 1wh6 s GLU 16 N 0.53 -1.07 0.13 5.12 1.03 -1.26 -4.33 118.70 118.85 1wh6 s GLU 16 Ca -0.15 0.31 -0.10 0.00 0.03 0.00 0.00 54.97 55.06 1wh6 s GLU 16 Cb -0.17 -1.58 0.00 0.00 -0.80 0.00 0.00 34.13 31.58 1wh6 s GLU 16 CO 0.06 -3.69 0.28 0.54 -1.33 0.00 0.00 175.26 171.11 1wh6 s VAL 17 N -2.74 0.09 -1.03 1.83 0.11 -1.26 -5.06 120.40 112.35 1wh6 s VAL 17 Ca 0.68 -1.16 -0.23 0.00 -2.93 0.00 0.00 61.98 58.34 1wh6 s VAL 17 Cb -0.16 -1.54 0.01 0.00 -1.53 0.00 0.00 36.38 33.16 1wh6 s VAL 17 CO 0.59 -0.43 1.70 -1.81 -3.33 0.00 0.00 175.10 171.82 1wh6 s ASP 18 N -2.90 5.95 0.56 3.54 1.11 -1.26 -4.69 116.67 118.98 1wh6 s ASP 18 Ca 0.10 -1.33 0.33 0.00 0.18 0.00 0.00 52.55 51.83 1wh6 s ASP 18 Cb 0.03 -2.57 1.62 0.00 1.07 0.00 0.00 42.92 43.07 1wh6 s ASP 18 CO -0.06 -2.03 2.10 0.71 1.18 0.00 0.00 175.17 177.07 1wh6 h THR 19 N 6.75 0.29 0.31 -1.27 1.35 -1.98 0.09 112.91 118.45 1wh6 h THR 19 Ca 0.20 -0.45 -0.02 0.00 -0.55 0.00 0.00 66.41 65.60 1wh6 h THR 19 Cb 0.99 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 68.75 1wh6 h THR 19 CO 1.34 0.07 -0.15 -0.07 -0.25 0.00 0.00 175.52 176.46 1wh6 h LEU 20 N 0.00 -0.36 -1.80 3.87 -0.00 -1.88 -3.20 115.31 111.94 1wh6 h LEU 20 Ca -0.00 0.01 0.05 0.00 -0.00 0.00 0.00 57.88 57.94 1wh6 h LEU 20 Cb 0.33 0.09 -0.02 0.00 -0.00 0.00 0.00 40.66 41.07 1wh6 h LEU 20 CO 0.01 -0.09 0.23 -0.08 -0.00 0.00 0.00 178.44 178.51 1wh6 h GLU 21 N -0.75 0.24 0.01 1.13 4.22 -1.92 -0.51 114.58 117.00 1wh6 h GLU 21 Ca -0.04 -0.01 0.03 0.00 0.08 0.00 0.00 59.36 59.41 1wh6 h GLU 21 Cb 0.32 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.47 1wh6 h GLU 21 CO 0.07 0.16 -0.34 1.25 -2.18 0.00 0.00 179.01 177.97 1wh6 h LEU 22 N 0.25 -1.02 -1.22 1.64 5.85 -1.10 0.71 115.31 120.42 1wh6 h LEU 22 Ca 0.14 0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.95 1wh6 h LEU 22 Cb 0.26 0.40 -0.02 0.00 0.37 0.00 0.00 40.66 41.68 1wh6 h LEU 22 CO -0.03 -0.40 0.07 0.71 -0.34 0.00 0.00 178.44 178.45 1wh6 h THR 23 N -0.50 1.20 0.65 1.05 1.35 -1.10 -1.07 112.91 114.49 1wh6 h THR 23 Ca 0.06 -0.72 -0.03 0.00 -0.55 0.00 0.00 66.41 65.17 1wh6 h THR 23 Cb 0.58 0.82 -0.01 0.00 -1.73 0.00 0.00 68.15 67.81 1wh6 h THR 23 CO -0.27 0.26 -0.47 0.03 -0.25 0.00 0.00 175.52 174.82 1wh6 h ARG 24 N 0.59 -1.04 -0.93 4.72 3.08 -0.90 -0.87 114.38 119.03 1wh6 h ARG 24 Ca 0.13 0.07 0.07 0.00 0.07 0.00 0.00 59.98 60.33 1wh6 h ARG 24 Cb 0.27 0.24 -0.06 0.00 0.08 0.00 0.00 29.97 30.50 1wh6 h ARG 24 CO 0.00 -0.69 0.60 1.96 -1.07 0.00 0.00 179.97 180.78 1wh6 h GLN 25 N -1.08 1.01 0.35 0.04 1.08 -0.57 0.47 115.11 116.42 1wh6 h GLN 25 Ca -0.09 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.05 1wh6 h GLN 25 Cb 0.89 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 28.06 1wh6 h GLN 25 CO 0.04 0.67 -0.42 0.28 -0.95 0.00 0.00 178.83 178.45 1wh6 h VAL 26 N 1.04 0.00 -0.39 -0.54 2.07 -1.13 0.03 116.25 117.33 1wh6 h VAL 26 Ca 0.41 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.93 1wh6 h VAL 26 Cb 0.24 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 29.99 1wh6 h VAL 26 CO -0.16 0.00 0.25 0.11 0.02 0.00 0.00 177.57 177.78 1wh6 h LYS 27 N -0.79 0.52 0.89 1.57 1.57 0.10 0.57 116.57 121.00 1wh6 h LYS 27 Ca -0.04 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.66 1wh6 h LYS 27 Cb 0.70 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.90 1wh6 h LYS 27 CO -0.09 0.36 -0.47 1.49 -0.57 0.00 0.00 179.45 180.17 1wh6 h GLU 28 N 0.54 -1.20 -0.81 3.15 4.22 -0.85 -1.88 114.58 117.75 1wh6 h GLU 28 Ca 0.14 0.08 0.05 0.00 0.08 0.00 0.00 59.36 59.71 1wh6 h GLU 28 Cb -0.04 0.27 -0.05 0.00 0.50 0.00 0.00 28.75 29.43 1wh6 h GLU 28 CO -0.03 -0.80 0.50 -0.22 -2.18 0.00 0.00 179.01 176.29 1wh6 h LYS 29 N -1.24 0.92 -0.09 1.92 3.64 -0.30 -1.19 116.57 120.23 1wh6 h LYS 29 Ca -0.12 -0.06 -0.00 0.00 -1.27 0.00 0.00 60.65 59.20 1wh6 h LYS 29 Cb 0.97 -0.21 -0.00 0.00 -0.41 0.00 0.00 32.23 32.58 1wh6 h LYS 29 CO 0.17 0.61 0.05 -0.07 -2.27 0.00 0.00 179.45 177.94 1wh6 h LEU 30 N 0.95 0.12 -0.72 5.20 3.38 -0.94 -2.73 115.31 120.57 1wh6 h LEU 30 Ca 0.34 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.21 1wh6 h LEU 30 Cb 0.09 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 1wh6 h LEU 30 CO -0.14 0.18 0.46 0.00 0.09 0.00 0.00 178.44 179.03 1wh6 h ALA 31 N 0.94 0.91 -0.70 1.53 0.00 -0.82 -0.68 119.26 120.44 1wh6 h ALA 31 Ca 0.03 -0.06 0.13 0.00 0.00 0.00 0.00 54.91 55.01 1wh6 h ALA 31 Cb 0.10 -0.29 -0.04 0.00 0.00 0.00 0.00 17.79 17.55 1wh6 h ALA 31 CO -0.00 0.35 0.47 -0.22 0.00 0.00 0.00 179.25 179.85 1wh6 h LYS 32 N 0.98 0.39 -0.32 0.00 3.64 -1.04 -1.65 116.57 118.56 1wh6 h LYS 32 Ca 0.26 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.62 1wh6 h LYS 32 Cb -0.08 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 31.65 1wh6 h LYS 32 CO -0.05 0.26 0.00 0.09 -2.27 0.00 0.00 179.45 177.47 1wh6 n ASN 33 N -4.47 3.19 -0.85 4.20 4.13 -0.88 -4.98 115.26 115.60 1wh6 n ASN 33 Ca 0.13 -1.92 -0.11 0.00 1.68 0.00 0.00 54.58 54.36 1wh6 n ASN 33 Cb 0.49 -0.20 -0.04 0.00 -1.54 0.00 0.00 39.78 38.48 1wh6 n ASN 33 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1wh6 n GLY 34 N 1.26 1.16 3.67 7.41 0.00 -0.55 -4.99 105.19 113.15 1wh6 n GLY 34 Ca 0.16 -0.52 -0.40 0.00 0.00 0.00 0.00 46.02 45.26 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 -2.41 5.01 0.01 -0.61 1.01 -0.37 -5.00 121.20 118.84 1wh6 s ILE 35 Ca 0.00 1.30 -0.30 0.00 0.00 0.00 0.00 60.65 61.65 1wh6 s ILE 35 Cb 0.00 -3.99 -0.08 0.00 0.01 0.00 0.00 42.46 38.40 1wh6 s ILE 35 CO 0.00 0.12 1.95 0.00 0.00 0.00 0.00 174.94 177.01 1wh6 h GLN 37 N 10.76 0.19 -0.14 0.00 7.50 -1.95 -0.95 115.11 130.51 1wh6 h GLN 37 Ca -0.48 -0.01 0.04 0.00 0.50 0.00 0.00 58.65 58.70 1wh6 h GLN 37 Cb 1.23 -0.04 -0.07 0.00 0.05 0.00 0.00 27.48 28.65 1wh6 h GLN 37 CO 0.94 0.12 -0.41 0.07 -1.50 0.00 0.00 178.83 178.06 1wh6 h ARG 38 N 0.19 -0.45 -0.29 1.46 0.11 -1.93 -1.59 114.38 111.87 1wh6 h ARG 38 Ca 0.08 0.03 -0.12 0.00 0.10 0.00 0.00 59.98 60.08 1wh6 h ARG 38 Cb 0.10 0.10 -0.01 0.00 1.11 0.00 0.00 29.97 31.27 1wh6 h ARG 38 CO -0.02 -0.30 -0.30 0.82 0.10 0.00 0.00 179.97 180.27 1wh6 h ILE 39 N -0.47 1.28 0.19 0.08 2.04 -1.59 -1.09 117.51 117.96 1wh6 h ILE 39 Ca 0.08 -1.40 0.00 0.00 1.00 0.00 0.00 64.86 64.54 1wh6 h ILE 39 Cb 0.61 1.38 -0.04 0.00 -0.74 0.00 0.00 36.82 38.04 1wh6 h ILE 39 CO -0.40 0.45 -0.47 0.15 0.00 0.00 0.00 178.15 177.89 1wh6 h PHE 40 N 0.52 -1.34 -0.69 1.37 3.57 -1.22 -0.45 116.94 118.69 1wh6 h PHE 40 Ca 0.06 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.54 1wh6 h PHE 40 Cb 0.78 0.56 -0.03 0.00 2.79 0.00 0.00 35.95 40.05 1wh6 h PHE 40 CO 0.03 -0.55 0.23 0.78 -2.23 0.00 0.00 178.31 176.57 1wh6 h GLY 41 N -0.73 1.13 0.09 2.40 0.00 -0.90 0.95 103.07 106.02 1wh6 h GLY 41 Ca -0.02 -0.65 -0.00 0.00 0.00 0.00 0.00 47.33 46.66 1wh6 h GLY 41 CO -0.21 0.61 -0.09 -2.09 0.00 0.00 0.00 176.54 174.76 1wh6 h GLU 42 N 1.02 -0.18 -0.03 4.80 4.81 -1.20 -0.96 114.58 122.85 1wh6 h GLU 42 Ca 0.23 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.46 1wh6 h GLU 42 Cb 0.27 0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.69 1wh6 h GLU 42 CO -0.01 -0.12 -0.03 0.87 -0.73 0.00 0.00 179.01 178.99 1wh6 h LYS 43 N -0.18 0.08 0.12 1.92 1.57 -0.89 -2.09 116.57 117.09 1wh6 h LYS 43 Ca -0.01 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1wh6 h LYS 43 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1wh6 h LYS 43 CO -0.01 0.53 -0.06 0.28 -0.57 0.00 0.00 179.45 179.63 1wh6 h VAL 44 N -0.38 0.00 0.00 0.50 2.07 -0.96 -3.38 116.25 114.10 1wh6 h VAL 44 Ca 0.01 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.12 1wh6 h VAL 44 Cb 0.52 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.29 1wh6 h VAL 44 CO 0.01 0.00 0.00 -0.07 0.02 0.00 0.00 177.57 177.53 1wh6 h LEU 45 N -0.57 0.00 -1.11 2.57 3.38 -1.33 -3.47 115.31 114.77 1wh6 h LEU 45 Ca -0.02 0.00 -0.27 0.00 0.09 0.00 0.00 57.88 57.68 1wh6 h LEU 45 Cb 0.12 0.00 0.11 0.00 0.09 0.00 0.00 40.66 40.98 1wh6 h LEU 45 CO 0.03 0.00 -0.50 0.61 0.09 0.00 0.00 178.44 178.67 1wh6 n GLY 46 N 0.64 -0.12 3.28 0.83 0.00 -0.46 -4.93 105.19 104.43 1wh6 n GLY 46 Ca 0.03 -0.03 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -5.40 2.05 0.48 0.99 1.43 -0.89 -5.00 118.68 112.33 1wh6 s LEU 47 Ca 0.31 -0.44 -0.23 0.00 -1.03 0.00 0.00 54.13 52.74 1wh6 s LEU 47 Cb -0.14 -1.25 -0.08 0.00 0.03 0.00 0.00 46.19 44.75 1wh6 s LEU 47 CO 0.52 0.30 1.08 -1.54 0.23 0.00 0.00 176.35 176.94 1wh6 n SER 48 N 2.50 1.54 -0.01 2.29 3.41 -1.26 -3.30 113.62 118.78 1wh6 n SER 48 Ca -0.16 0.99 -0.09 0.00 -0.26 0.00 0.00 58.87 59.35 1wh6 n SER 48 Cb 0.52 -1.41 -0.03 0.00 -0.26 0.00 0.00 64.21 63.02 1wh6 n SER 48 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 1wh6 h GLN 49 N 1.38 -0.17 -0.67 4.33 4.15 -1.96 -1.18 115.11 121.00 1wh6 h GLN 49 Ca -0.47 0.01 -0.00 0.00 0.77 0.00 0.00 58.65 58.96 1wh6 h GLN 49 Cb 1.33 0.04 -0.03 0.00 0.21 0.00 0.00 27.48 29.03 1wh6 h GLN 49 CO 0.56 -0.11 0.40 0.78 -1.93 0.00 0.00 178.83 178.53 1wh6 h GLY 50 N -0.18 0.98 0.49 2.39 0.00 -1.98 -0.15 103.07 104.62 1wh6 h GLY 50 Ca 0.10 -0.41 0.01 0.00 0.00 0.00 0.00 47.33 47.02 1wh6 h GLY 50 CO -0.25 0.40 -0.39 1.76 0.00 0.00 0.00 176.54 178.06 1wh6 h SER 51 N 0.92 -1.09 -0.66 0.19 0.02 -1.72 -1.65 113.55 109.56 1wh6 h SER 51 Ca 0.24 0.10 -0.07 0.00 -0.84 0.00 0.00 61.79 61.22 1wh6 h SER 51 Cb -0.02 0.38 -0.03 0.00 0.14 0.00 0.00 62.40 62.88 1wh6 h SER 51 CO -0.04 -0.51 0.14 1.62 -1.14 0.00 0.00 176.83 176.90 1wh6 h VAL 52 N -0.73 1.26 -0.44 2.27 3.04 -1.12 -2.77 116.25 117.77 1wh6 h VAL 52 Ca -0.01 -0.99 -0.12 0.00 -1.01 0.00 0.00 66.70 64.58 1wh6 h VAL 52 Cb 0.69 0.62 -0.01 0.00 -2.01 0.00 0.00 31.29 30.58 1wh6 h VAL 52 CO -0.13 0.37 -0.18 -1.28 -1.01 0.00 0.00 177.57 175.35 1wh6 h SER 53 N 1.00 0.91 0.06 3.17 0.87 -0.82 -0.77 113.55 117.97 1wh6 h SER 53 Ca 0.20 -0.39 -0.09 0.00 -1.23 0.00 0.00 61.79 60.28 1wh6 h SER 53 Cb 0.40 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 62.09 1wh6 h SER 53 CO 0.01 1.10 -0.28 -0.78 -0.53 0.00 0.00 176.83 176.35 1wh6 h ASP 54 N 0.73 0.35 0.62 6.23 1.82 -1.35 -1.84 116.42 122.99 1wh6 h ASP 54 Ca 0.10 -0.12 -0.03 0.00 -0.39 0.00 0.00 57.03 56.59 1wh6 h ASP 54 Cb 0.74 -0.10 0.01 0.00 0.68 0.00 0.00 39.33 40.66 1wh6 h ASP 54 CO 0.06 0.63 -0.30 -0.03 -1.61 0.00 0.00 179.24 177.99 1wh6 h MET 55 N 0.31 -0.81 0.00 0.28 4.05 -1.00 0.10 114.93 117.86 1wh6 h MET 55 Ca 0.04 0.06 -0.00 0.00 -0.28 0.00 0.00 59.70 59.52 1wh6 h MET 55 Cb 0.66 0.18 -0.00 0.00 -0.80 0.00 0.00 31.60 31.64 1wh6 h MET 55 CO 0.05 -0.53 -0.02 -0.07 0.23 0.00 0.00 176.91 176.56 1wh6 h LEU 56 N -0.85 0.00 -0.19 3.39 3.38 -1.19 -1.34 115.31 118.51 1wh6 h LEU 56 Ca -0.09 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.71 1wh6 h LEU 56 Cb 0.65 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1wh6 h LEU 56 CO 0.14 0.02 -0.55 -1.28 0.09 0.00 0.00 178.44 176.86 1wh6 h SER 57 N 0.00 0.82 -2.16 -0.43 0.87 -0.53 -3.42 113.55 108.69 1wh6 h SER 57 Ca -0.00 -0.58 -0.46 0.00 -1.23 0.00 0.00 61.79 59.52 1wh6 h SER 57 Cb 0.05 -0.24 -0.34 0.00 -0.44 0.00 0.00 62.40 61.43 1wh6 h SER 57 CO 0.00 1.26 -0.77 0.00 -0.53 0.00 0.00 176.83 176.79 1wh6 s ARG 58 N -3.92 0.66 0.60 2.24 1.70 0.29 -5.09 118.95 115.43 1wh6 s ARG 58 Ca -0.12 -1.19 -0.19 0.00 -0.47 0.00 0.00 55.73 53.77 1wh6 s ARG 58 Cb 0.08 -0.97 -0.03 0.00 -0.57 0.00 0.00 34.95 33.46 1wh6 s ARG 58 CO 0.86 -1.23 1.23 -1.25 -1.08 0.00 0.00 175.30 173.84 1wh6 s PRO 59 N 1.10 2.87 0.69 3.89 0.04 -0.53 -4.63 135.00 138.44 1wh6 s PRO 59 Ca 0.20 1.90 -0.11 0.00 0.04 0.00 0.00 61.00 63.03 1wh6 s PRO 59 Cb -0.15 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.48 1wh6 s PRO 59 CO -0.04 -1.30 1.06 0.15 0.04 0.00 0.00 177.00 176.91 1wh6 s LYS 60 N -3.32 2.95 0.50 4.56 -0.14 -1.26 -4.90 119.74 118.13 1wh6 s LYS 60 Ca 0.79 1.00 -0.21 0.00 -1.36 0.00 0.00 55.97 56.18 1wh6 s LYS 60 Cb -0.33 -1.99 -0.07 0.00 -1.68 0.00 0.00 37.83 33.77 1wh6 s LYS 60 CO 0.35 -1.09 1.13 -1.25 -0.76 0.00 0.00 175.35 173.73 1wh6 s PRO 61 N -4.91 3.57 0.33 -1.68 0.04 -1.26 -4.74 135.00 126.35 1wh6 s PRO 61 Ca 0.59 1.64 0.03 0.00 0.04 0.00 0.00 61.00 63.30 1wh6 s PRO 61 Cb -0.14 -2.18 0.63 0.00 0.04 0.00 0.00 34.50 32.85 1wh6 s PRO 61 CO 0.53 -0.67 1.93 2.35 0.04 0.00 0.00 177.00 181.17 1wh6 h TRP 62 N 1.59 0.91 -0.93 0.56 2.91 -1.94 -1.21 115.95 117.84 1wh6 h TRP 62 Ca -0.50 0.02 0.02 0.00 1.13 0.00 0.00 58.89 59.57 1wh6 h TRP 62 Cb 1.25 -0.30 -0.05 0.00 -0.51 0.00 0.00 29.16 29.55 1wh6 h TRP 62 CO 0.53 0.48 0.62 1.03 -1.03 0.00 0.00 178.44 180.06 1wh6 h SER 63 N 0.90 1.04 0.03 2.65 0.87 -1.96 -1.97 113.55 115.11 1wh6 h SER 63 Ca 0.36 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.90 1wh6 h SER 63 Cb 0.23 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 61.95 1wh6 h SER 63 CO -0.13 0.73 -0.00 0.29 -0.53 0.00 0.00 176.83 177.19 1wh6 n LYS 64 N -4.42 1.02 -3.62 2.24 4.76 -0.47 -4.68 118.16 113.00 1wh6 n LYS 64 Ca 0.12 -0.09 -0.37 0.00 -2.87 0.00 0.00 58.31 55.10 1wh6 n LYS 64 Cb 0.06 -1.50 -0.06 0.00 -1.84 0.00 0.00 35.03 31.70 1wh6 n LYS 64 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1wh6 s LEU 65 N -2.04 4.42 0.00 -0.35 1.43 -0.74 -4.96 118.68 116.44 1wh6 s LEU 65 Ca 0.46 0.78 -0.00 0.00 -1.03 0.00 0.00 54.13 54.34 1wh6 s LEU 65 Cb 0.22 -2.57 0.13 0.00 0.03 0.00 0.00 46.19 43.99 1wh6 s LEU 65 CO 0.37 0.30 0.90 0.35 0.23 0.00 0.00 176.35 178.51 1wh6 n THR 66 N 1.58 0.00 -0.30 5.49 -2.24 -1.26 -4.81 114.28 112.74 1wh6 n THR 66 Ca -0.14 -1.42 0.01 0.00 -2.27 0.00 0.00 64.05 60.24 1wh6 n THR 66 Cb 0.53 -0.94 0.15 0.00 -2.10 0.00 0.00 70.33 67.97 1wh6 n THR 66 CO 0.00 0.00 0.00 -0.61 -0.57 0.00 0.00 175.07 173.89 1wh6 h GLN 67 N 0.00 0.88 -0.31 -0.78 4.15 -1.98 0.16 115.11 117.24 1wh6 h GLN 67 Ca -0.30 -0.05 -0.09 0.00 0.77 0.00 0.00 58.65 58.98 1wh6 h GLN 67 Cb 1.10 -0.20 -0.02 0.00 0.21 0.00 0.00 27.48 28.58 1wh6 h GLN 67 CO 0.32 0.59 -0.18 0.87 -1.93 0.00 0.00 178.83 178.49 1wh6 h LYS 68 N 0.91 0.56 -0.19 1.69 1.57 -2.00 0.28 116.57 119.40 1wh6 h LYS 68 Ca 0.38 -0.19 -0.12 0.00 -1.87 0.00 0.00 60.65 58.85 1wh6 h LYS 68 Cb 0.23 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.49 1wh6 h LYS 68 CO -0.20 0.72 -0.38 0.78 -0.57 0.00 0.00 179.45 179.80 1wh6 h GLY 69 N 0.98 0.45 1.91 3.86 0.00 -1.66 -3.12 103.07 105.49 1wh6 h GLY 69 Ca 0.08 -0.43 -0.18 0.00 0.00 0.00 0.00 47.33 46.81 1wh6 h GLY 69 CO 0.04 0.39 -0.82 3.21 0.00 0.00 0.00 176.54 179.36 1wh6 h ARG 70 N 0.35 0.08 -0.63 4.80 3.08 -0.17 -3.38 114.38 118.51 1wh6 h ARG 70 Ca 0.03 -0.09 0.12 0.00 0.07 0.00 0.00 59.98 60.12 1wh6 h ARG 70 Cb 0.83 0.02 -0.12 0.00 0.08 0.00 0.00 29.97 30.79 1wh6 h ARG 70 CO 0.07 0.85 -0.20 1.49 -1.07 0.00 0.00 179.97 181.11 1wh6 h GLU 71 N 0.05 -0.04 -0.21 0.04 4.81 -0.89 0.22 114.58 118.56 1wh6 h GLU 71 Ca -0.02 0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 59.14 1wh6 h GLU 71 Cb 1.43 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.81 1wh6 h GLU 71 CO 0.11 -0.03 -0.16 -1.00 -0.73 0.00 0.00 179.01 177.20 1wh6 h PRO 72 N -0.04 0.48 -0.85 0.92 0.13 -1.75 -3.06 132.00 127.83 1wh6 h PRO 72 Ca 0.29 -0.24 0.13 0.00 -0.87 0.00 0.00 66.00 65.32 1wh6 h PRO 72 Cb 0.49 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 31.56 1wh6 h PRO 72 CO -0.67 0.80 0.55 0.74 -0.23 0.00 0.00 178.00 179.20 1wh6 h PHE 73 N 0.17 0.79 -0.33 1.56 -1.00 -1.35 0.39 116.94 117.15 1wh6 h PHE 73 Ca 0.04 0.02 0.01 0.00 2.81 0.00 0.00 57.97 60.86 1wh6 h PHE 73 Cb 0.69 -0.25 -0.02 0.00 3.61 0.00 0.00 35.95 39.98 1wh6 h PHE 73 CO 0.07 0.32 0.19 0.82 -1.61 0.00 0.00 178.31 178.10 1wh6 h ILE 74 N 0.69 1.03 -0.24 -0.55 2.04 -0.61 0.63 117.51 120.50 1wh6 h ILE 74 Ca 0.42 -0.13 -0.08 0.00 1.00 0.00 0.00 64.86 66.07 1wh6 h ILE 74 Cb 0.65 0.61 -0.01 0.00 -0.74 0.00 0.00 36.82 37.32 1wh6 h ILE 74 CO -0.18 0.07 -0.18 0.03 0.00 0.00 0.00 178.15 177.89 1wh6 h ARG 75 N 0.39 0.42 -0.76 2.37 3.08 -0.89 0.32 114.38 119.31 1wh6 h ARG 75 Ca 0.13 -0.13 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 1wh6 h ARG 75 Cb 0.00 -0.04 -0.04 0.00 0.08 0.00 0.00 29.97 29.98 1wh6 h ARG 75 CO -0.06 0.59 0.41 0.52 -1.07 0.00 0.00 179.97 180.36 1wh6 h MET 76 N 0.39 1.07 -0.30 0.04 2.86 -0.40 0.11 114.93 118.70 1wh6 h MET 76 Ca 0.07 -0.13 -0.04 0.00 -2.06 0.00 0.00 59.70 57.53 1wh6 h MET 76 Cb 0.54 -0.21 -0.01 0.00 0.06 0.00 0.00 31.60 31.99 1wh6 h MET 76 CO 0.04 0.81 0.02 1.96 1.06 0.00 0.00 176.91 180.79 1wh6 h GLN 77 N 1.06 0.52 0.59 1.72 4.20 -0.36 -2.82 115.11 120.02 1wh6 h GLN 77 Ca 0.27 -0.16 -0.03 0.00 0.06 0.00 0.00 58.65 58.79 1wh6 h GLN 77 Cb 0.06 -0.05 0.01 0.00 0.30 0.00 0.00 27.48 27.79 1wh6 h GLN 77 CO -0.04 0.65 -0.28 -0.07 -0.67 0.00 0.00 178.83 178.41 1wh6 h LEU 78 N 0.32 -0.67 -1.65 1.46 3.38 -0.90 -3.25 115.31 114.00 1wh6 h LEU 78 Ca 0.09 0.02 0.38 0.00 0.09 0.00 0.00 57.88 58.46 1wh6 h LEU 78 Cb 0.40 0.17 -0.09 0.00 0.09 0.00 0.00 40.66 41.24 1wh6 h LEU 78 CO 0.01 -0.47 0.87 -0.25 0.09 0.00 0.00 178.44 178.69 1wh6 h TRP 79 N -0.81 0.34 -0.44 1.13 7.01 -0.77 0.48 115.95 122.89 1wh6 h TRP 79 Ca -0.08 0.01 0.09 0.00 2.11 0.00 0.00 58.89 61.02 1wh6 h TRP 79 Cb 0.61 -0.09 -0.09 0.00 -2.10 0.00 0.00 29.16 27.49 1wh6 h TRP 79 CO 0.09 -0.04 -0.15 -0.07 -2.79 0.00 0.00 178.44 175.48 1wh6 h LEU 80 N 0.14 -0.52 0.00 0.65 3.38 -1.53 -2.06 115.31 115.36 1wh6 h LEU 80 Ca 0.69 0.15 -0.34 0.00 0.09 0.00 0.00 57.88 58.47 1wh6 h LEU 80 Cb 2.32 0.32 -0.05 0.00 0.09 0.00 0.00 40.66 43.34 1wh6 h LEU 80 CO -0.21 -0.18 -1.95 -0.24 0.09 0.00 0.00 178.44 175.94 1wh6 n SER 81 N -5.36 1.92 0.22 -0.43 2.88 0.28 -4.75 113.62 108.39 1wh6 n SER 81 Ca 0.03 0.38 0.07 0.00 -1.33 0.00 0.00 58.87 58.01 1wh6 n SER 81 Cb 0.26 -0.86 0.49 0.00 -0.75 0.00 0.00 64.21 63.35 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 -1.00 0.00 0.00 -3.46 3.58 -0.24 -3.47 116.42 111.84 1wh6 h ASP 82 Ca -0.52 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.93 1wh6 h ASP 82 Cb 1.43 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.48 1wh6 h ASP 82 CO -0.31 0.26 0.00 0.00 -2.88 0.00 0.00 179.24 176.31 1wh6 n GLN 83 N -3.92 0.00 -2.92 0.28 6.02 -0.78 -4.00 117.38 112.07 1wh6 n GLN 83 Ca -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 57.00 56.93 1wh6 n GLN 83 Cb 0.34 -3.56 0.00 0.00 1.02 0.00 0.00 30.24 28.05 1wh6 n GLN 83 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1wh6 n LEU 84 N 0.00 -6.47 -4.16 1.08 4.32 -1.26 -4.86 117.00 105.64 1wh6 n LEU 84 Ca 0.00 0.92 -0.40 0.00 -0.02 0.00 0.00 56.01 56.51 1wh6 n LEU 84 Cb 0.00 -2.78 -0.02 0.00 -1.62 0.00 0.00 43.42 39.00 1wh6 n LEU 84 CO 0.00 -2.40 2.14 0.61 -1.22 0.00 0.00 177.39 176.52 1wh6 n GLY 85 N 0.64 2.89 0.25 -0.72 0.00 -1.26 -4.76 105.19 102.23 1wh6 n GLY 85 Ca 0.01 -1.34 0.07 0.00 0.00 0.00 0.00 46.02 44.76 1wh6 n GLY 85 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1wh6 h GLN 86 N 7.49 0.00 0.00 1.61 4.15 -1.97 -3.45 115.11 122.95 1wh6 h GLN 86 Ca 0.44 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.86 1wh6 h GLN 86 Cb 0.78 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.47 1wh6 h GLN 86 CO 1.63 0.08 0.00 0.00 -1.93 0.00 0.00 178.83 178.62 1wh6 n ALA 87 N -2.51 0.00 -4.02 3.38 0.00 -1.26 -5.19 120.51 110.90 1wh6 n ALA 87 Ca -0.03 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.26 1wh6 n ALA 87 Cb 0.16 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.57 1wh6 n ALA 87 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1wh6 n VAL 88 N -0.12 0.00 -0.01 0.00 0.24 -1.26 -5.08 118.33 112.10 1wh6 n VAL 88 Ca 0.00 -1.28 -0.11 0.00 -2.04 0.00 0.00 64.34 60.90 1wh6 n VAL 88 Cb 0.00 0.46 -0.06 0.00 -1.47 0.00 0.00 33.84 32.77 1wh6 n VAL 88 CO 0.00 0.00 0.00 1.23 -2.14 0.00 0.00 176.83 175.92 1wh6 h GLY 89 N 0.87 0.13 0.00 7.63 0.00 -2.04 -3.47 103.07 106.19 1wh6 h GLY 89 Ca -0.17 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.09 1wh6 h GLY 89 CO 0.27 0.06 0.00 -0.18 0.00 0.00 0.00 176.54 176.69 1wh6 n GLN 90 N -4.97 0.00 -2.97 4.80 7.27 -1.26 -3.18 117.38 117.07 1wh6 n GLN 90 Ca -0.06 0.00 -0.41 0.00 0.07 0.00 0.00 57.00 56.60 1wh6 n GLN 90 Cb 0.08 0.00 -0.05 0.00 2.41 0.00 0.00 30.24 32.68 1wh6 n GLN 90 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 1wh6 s GLN 91 N 0.00 4.17 0.77 3.69 2.00 -1.26 -5.09 119.66 123.94 1wh6 s GLN 91 Ca 0.00 0.81 -0.13 0.00 -2.00 0.00 0.00 55.36 54.04 1wh6 s GLN 91 Cb 0.00 -3.64 0.06 0.00 0.80 0.00 0.00 33.01 30.23 1wh6 s GLN 91 CO 0.00 -0.47 1.15 -1.25 -0.50 0.00 0.00 175.29 174.22 1wh6 s PRO 92 N 2.68 2.00 0.28 1.67 0.04 -1.19 -5.07 135.00 135.41 1wh6 s PRO 92 Ca 0.32 1.54 0.07 0.00 0.04 0.00 0.00 61.00 62.97 1wh6 s PRO 92 Cb -0.15 -1.84 -0.06 0.00 0.04 0.00 0.00 34.50 32.49 1wh6 s PRO 92 CO 0.08 -1.90 -0.06 0.20 0.04 0.00 0.00 177.00 175.36 1wh6 s GLY 93 N -2.53 1.85 0.08 0.56 0.00 -1.26 -5.17 107.32 100.85 1wh6 s GLY 93 Ca 0.69 -1.91 0.07 0.00 0.00 0.00 0.00 44.72 43.56 1wh6 s GLY 93 CO 0.50 -1.85 -0.18 0.00 0.00 0.00 0.00 173.10 171.57 1wh6 s ALA 94 N -2.99 1.52 0.24 3.20 0.00 -1.26 -5.16 121.76 117.32 1wh6 s ALA 94 Ca 0.30 -1.11 -0.11 0.00 0.00 0.00 0.00 51.96 51.03 1wh6 s ALA 94 Cb 0.04 -0.19 -0.01 0.00 0.00 0.00 0.00 23.12 22.95 1wh6 s ALA 94 CO 0.12 0.28 0.43 -1.54 0.00 0.00 0.00 175.76 175.06 1wh6 s SER 95 N -1.74 -0.06 0.33 0.00 1.04 -1.26 -5.19 113.70 106.82 1wh6 s SER 95 Ca 0.03 -0.99 -0.02 0.00 0.48 0.00 0.00 55.95 55.45 1wh6 s SER 95 Cb -0.10 0.56 -0.00 0.00 0.10 0.00 0.00 66.02 66.58 1wh6 s SER 95 CO 0.03 -1.10 0.44 -0.94 0.98 0.00 0.00 173.24 172.65 1wh6 s SER 96 N -3.04 0.89 0.00 7.02 1.04 -1.26 -5.20 113.70 113.16 1wh6 s SER 96 Ca 0.24 -1.47 0.00 0.00 0.48 0.00 0.00 55.95 55.20 1wh6 s SER 96 Cb 0.00 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.76 1wh6 s SER 96 CO 0.09 -1.25 0.00 0.61 0.98 0.00 0.00 173.24 173.68 1wh6 n GLY 97 N -0.55 1.28 3.74 7.32 0.00 -1.26 -5.13 105.19 110.60 1wh6 n GLY 97 Ca 0.01 -0.97 -0.41 0.00 0.00 0.00 0.00 46.02 44.65 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 -2.00 4.50 -0.23 1.61 0.04 -1.26 -4.96 135.00 132.70 1wh6 s PRO 98 Ca 0.00 1.90 -0.01 0.00 0.04 0.00 0.00 61.00 62.93 1wh6 s PRO 98 Cb 0.00 -3.22 -0.14 0.00 0.04 0.00 0.00 34.50 31.18 1wh6 s PRO 98 CO 0.00 -0.06 -0.23 -1.13 0.04 0.00 0.00 177.00 175.63 1wh6 n SER 99 N 2.18 2.11 -3.79 6.66 3.41 -1.26 -5.07 113.62 117.86 1wh6 n SER 99 Ca 0.03 -0.03 -0.08 0.00 -0.26 0.00 0.00 58.87 58.53 1wh6 n SER 99 Cb 0.44 -0.44 -0.03 0.00 -0.26 0.00 0.00 64.21 63.93 1wh6 n SER 99 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wh6 s SER 100 N -6.43 -0.13 0.00 4.04 0.01 -1.26 -5.37 113.70 104.56 1wh6 s SER 100 Ca -0.32 -0.81 0.00 0.00 1.31 0.00 0.00 55.95 56.14 1wh6 s SER 100 Cb 0.09 0.69 0.00 0.00 0.21 0.00 0.00 66.02 67.01 1wh6 s SER 100 CO 0.51 -1.31 0.00 0.61 0.41 0.00 0.00 173.24 173.46