#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 2.70 -0.06 1.61 0.15 -1.26 -4.97 113.70 111.88 1wh6 s SER 2 Ca 0.00 -2.89 -0.04 0.00 0.70 0.00 0.00 55.95 53.72 1wh6 s SER 2 Cb 0.00 -0.72 0.02 0.00 -1.71 0.00 0.00 66.02 63.61 1wh6 s SER 2 CO 0.00 -0.21 0.08 -0.24 1.20 0.00 0.00 173.24 174.07 1wh6 n SER 3 N 3.14 -4.35 0.22 5.45 2.88 -1.26 -4.90 113.62 114.80 1wh6 n SER 3 Ca 0.20 1.21 0.06 0.00 -1.33 0.00 0.00 58.87 59.01 1wh6 n SER 3 Cb 0.41 -3.19 0.55 0.00 -0.75 0.00 0.00 64.21 61.23 1wh6 n SER 3 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1wh6 h GLY 4 N 4.52 0.06 -5.33 0.46 0.00 -2.11 -3.41 103.07 97.27 1wh6 h GLY 4 Ca -0.19 -0.03 0.12 0.00 0.00 0.00 0.00 47.33 47.24 1wh6 h GLY 4 CO 0.00 0.03 0.10 -1.35 0.00 0.00 0.00 176.54 175.32 1wh6 s SER 5 N -7.00 -0.81 1.26 0.19 1.04 -1.26 -5.18 113.70 101.94 1wh6 s SER 5 Ca -0.05 1.14 -0.21 0.00 0.48 0.00 0.00 55.95 57.31 1wh6 s SER 5 Cb 0.16 1.82 0.31 0.00 0.10 0.00 0.00 66.02 68.42 1wh6 s SER 5 CO 0.69 -0.16 1.10 -0.44 0.98 0.00 0.00 173.24 175.41 1wh6 s SER 6 N 2.43 0.41 -0.42 7.02 0.01 -1.26 -5.09 113.70 116.79 1wh6 s SER 6 Ca -0.05 0.53 0.01 0.00 1.31 0.00 0.00 55.95 57.75 1wh6 s SER 6 Cb -0.08 -0.69 0.19 0.00 0.21 0.00 0.00 66.02 65.66 1wh6 s SER 6 CO -0.18 -4.43 0.85 -0.83 0.41 0.00 0.00 173.24 169.07 1wh6 s GLY 7 N -3.94 -1.48 0.25 3.44 0.00 -1.26 -5.08 107.32 99.25 1wh6 s GLY 7 Ca 0.72 0.21 0.02 0.00 0.00 0.00 0.00 44.72 45.67 1wh6 s GLY 7 CO 0.56 3.93 0.06 1.20 0.00 0.00 0.00 173.10 178.84 1wh6 s GLN 8 N 1.24 1.40 0.45 2.90 -0.21 -1.26 -5.05 119.66 119.13 1wh6 s GLN 8 Ca 0.23 -1.74 0.17 0.00 0.02 0.00 0.00 55.36 54.04 1wh6 s GLN 8 Cb 0.03 -0.45 1.12 0.00 1.00 0.00 0.00 33.01 34.71 1wh6 s GLN 8 CO -0.08 -0.21 1.94 0.10 -2.12 0.00 0.00 175.29 174.92 1wh6 h TYR 9 N 2.39 0.38 0.00 0.91 -0.00 -1.98 -0.98 116.97 117.69 1wh6 h TYR 9 Ca -0.39 0.01 -0.03 0.00 -0.00 0.00 0.00 58.73 58.33 1wh6 h TYR 9 Cb 1.24 -0.12 -0.00 0.00 -0.00 0.00 0.00 36.73 37.84 1wh6 h TYR 9 CO 0.51 0.15 -0.12 1.05 -0.00 0.00 0.00 178.16 179.75 1wh6 h GLU 10 N 0.33 0.00 0.55 0.10 4.11 -1.98 0.20 114.58 117.88 1wh6 h GLU 10 Ca 0.33 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.73 1wh6 h GLU 10 Cb 0.84 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.09 1wh6 h GLU 10 CO -0.09 0.12 -0.26 1.25 0.07 0.00 0.00 179.01 180.10 1wh6 h LEU 11 N 0.00 -0.62 -0.48 3.06 7.12 -1.59 -3.27 115.31 119.53 1wh6 h LEU 11 Ca -0.00 -0.03 0.00 0.00 0.13 0.00 0.00 57.88 57.98 1wh6 h LEU 11 Cb 0.36 0.16 0.00 0.00 -0.53 0.00 0.00 40.66 40.65 1wh6 h LEU 11 CO 0.02 -0.23 0.00 -1.22 -0.13 0.00 0.00 178.44 176.87 1wh6 n TYR 12 N -5.28 0.40 0.29 1.25 4.01 -0.81 -2.74 117.16 114.27 1wh6 n TYR 12 Ca -0.10 0.17 0.13 0.00 -0.16 0.00 0.00 57.90 57.94 1wh6 n TYR 12 Cb 0.32 -0.78 0.85 0.00 -0.31 0.00 0.00 39.34 39.42 1wh6 n TYR 12 CO 0.00 0.00 0.00 1.98 -0.46 0.00 0.00 176.86 178.38 1wh6 h MET 13 N 0.00 0.00 0.00 -0.72 4.05 -0.69 -3.29 114.93 114.28 1wh6 h MET 13 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1wh6 h MET 13 Cb 0.20 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.00 1wh6 h MET 13 CO 0.00 0.01 -0.94 0.66 0.23 0.00 0.00 176.91 176.87 1wh6 n TYR 14 N -3.98 0.00 -0.59 1.39 4.01 -1.11 -4.95 117.16 111.93 1wh6 n TYR 14 Ca -0.03 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.71 1wh6 n TYR 14 Cb 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.12 1wh6 n TYR 14 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 1wh6 n ARG 15 N -2.35 -0.77 -4.37 -0.72 0.00 -1.14 -5.11 116.66 102.21 1wh6 n ARG 15 Ca 0.00 0.00 -0.19 0.00 -0.00 0.00 0.00 57.85 57.66 1wh6 n ARG 15 Cb 0.47 0.00 -0.10 0.00 0.00 0.00 0.00 32.46 32.83 1wh6 n ARG 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.63 176.42 1wh6 s GLU 16 N -2.95 1.41 0.04 -0.14 2.02 -1.26 -4.88 118.70 112.94 1wh6 s GLU 16 Ca 0.00 -1.70 -0.08 0.00 0.02 0.00 0.00 54.97 53.21 1wh6 s GLU 16 Cb 0.00 -0.92 -0.00 0.00 0.10 0.00 0.00 34.13 33.31 1wh6 s GLU 16 CO 0.00 0.01 0.16 0.54 0.02 0.00 0.00 175.26 175.99 1wh6 s VAL 17 N -3.18 0.12 -0.71 2.63 0.11 -1.26 -5.04 120.40 113.07 1wh6 s VAL 17 Ca 0.27 -0.99 -0.27 0.00 -2.93 0.00 0.00 61.98 58.06 1wh6 s VAL 17 Cb 0.04 -0.94 0.01 0.00 -1.53 0.00 0.00 36.38 33.96 1wh6 s VAL 17 CO 0.09 -0.55 1.53 -1.81 -3.33 0.00 0.00 175.10 171.03 1wh6 s ASP 18 N -2.16 5.81 0.50 3.54 1.01 -1.26 -4.62 116.67 119.48 1wh6 s ASP 18 Ca -0.04 -0.22 0.18 0.00 0.71 0.00 0.00 52.55 53.17 1wh6 s ASP 18 Cb -0.01 -2.55 1.24 0.00 1.01 0.00 0.00 42.92 42.61 1wh6 s ASP 18 CO -0.05 -2.06 2.10 0.71 0.21 0.00 0.00 175.17 176.08 1wh6 h THR 19 N 6.43 0.97 0.90 -1.27 1.35 -1.97 -0.41 112.91 118.91 1wh6 h THR 19 Ca -0.23 -0.28 -0.04 0.00 -0.55 0.00 0.00 66.41 65.31 1wh6 h THR 19 Cb 1.09 1.15 0.01 0.00 -1.73 0.00 0.00 68.15 68.67 1wh6 h THR 19 CO 1.26 0.08 -0.43 -0.07 -0.25 0.00 0.00 175.52 176.11 1wh6 h LEU 20 N 0.00 -1.02 -1.27 3.87 -0.00 -1.89 -2.27 115.31 112.73 1wh6 h LEU 20 Ca -0.00 0.04 -0.04 0.00 -0.00 0.00 0.00 57.88 57.87 1wh6 h LEU 20 Cb 0.15 0.26 -0.02 0.00 -0.00 0.00 0.00 40.66 41.05 1wh6 h LEU 20 CO 0.01 -0.69 0.04 -0.33 -0.00 0.00 0.00 178.44 177.48 1wh6 h GLU 21 N -1.30 0.54 0.25 1.13 3.07 -1.92 -1.38 114.58 114.97 1wh6 h GLU 21 Ca -0.12 -0.10 0.00 0.00 -0.50 0.00 0.00 59.36 58.64 1wh6 h GLU 21 Cb 0.93 -0.09 -0.04 0.00 -0.84 0.00 0.00 28.75 28.72 1wh6 h GLU 21 CO 0.20 0.53 -0.49 1.25 -1.40 0.00 0.00 179.01 179.10 1wh6 h LEU 22 N 0.52 -1.43 -1.13 1.33 5.85 -1.11 -0.30 115.31 119.04 1wh6 h LEU 22 Ca 0.12 0.14 0.04 0.00 0.84 0.00 0.00 57.88 59.02 1wh6 h LEU 22 Cb 0.27 0.51 -0.05 0.00 0.37 0.00 0.00 40.66 41.76 1wh6 h LEU 22 CO 0.00 -0.57 0.60 0.71 -0.34 0.00 0.00 178.44 178.84 1wh6 h THR 23 N -0.80 1.13 0.05 1.05 1.35 -0.76 -0.98 112.91 113.94 1wh6 h THR 23 Ca -0.03 -0.38 0.02 0.00 -0.55 0.00 0.00 66.41 65.47 1wh6 h THR 23 Cb 0.76 -0.08 -0.03 0.00 -1.73 0.00 0.00 68.15 67.07 1wh6 h THR 23 CO -0.19 0.20 -0.17 0.03 -0.25 0.00 0.00 175.52 175.14 1wh6 h ARG 24 N 1.11 -0.29 -0.91 4.72 3.08 -0.88 0.17 114.38 121.39 1wh6 h ARG 24 Ca 0.37 0.02 0.01 0.00 0.07 0.00 0.00 59.98 60.45 1wh6 h ARG 24 Cb 0.07 0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.14 1wh6 h ARG 24 CO -0.12 -0.19 0.60 1.96 -1.07 0.00 0.00 179.97 181.15 1wh6 h GLN 25 N -0.30 1.19 0.12 0.04 1.08 -0.58 -2.42 115.11 114.24 1wh6 h GLN 25 Ca 0.04 -0.07 -0.01 0.00 -1.45 0.00 0.00 58.65 57.16 1wh6 h GLN 25 Cb 0.34 -0.27 0.00 0.00 -0.05 0.00 0.00 27.48 27.50 1wh6 h GLN 25 CO -0.12 0.78 -0.06 0.28 -0.95 0.00 0.00 178.83 178.76 1wh6 h VAL 26 N 1.22 0.99 -0.67 -0.54 2.07 -0.77 -1.40 116.25 117.14 1wh6 h VAL 26 Ca 0.33 -0.45 0.13 0.00 0.82 0.00 0.00 66.70 67.53 1wh6 h VAL 26 Cb -0.13 1.28 -0.09 0.00 -1.52 0.00 0.00 31.29 30.82 1wh6 h VAL 26 CO -0.08 0.11 0.18 0.11 0.02 0.00 0.00 177.57 177.91 1wh6 h LYS 27 N -0.38 0.29 0.39 1.57 1.57 -0.56 0.31 116.57 119.76 1wh6 h LYS 27 Ca -0.02 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1wh6 h LYS 27 Cb 0.31 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1wh6 h LYS 27 CO 0.03 0.19 -0.36 0.93 -0.57 0.00 0.00 179.45 179.67 1wh6 h GLU 28 N 0.30 -0.71 -0.62 3.15 4.39 -1.28 -0.49 114.58 119.31 1wh6 h GLU 28 Ca 0.36 0.05 0.03 0.00 0.34 0.00 0.00 59.36 60.15 1wh6 h GLU 28 Cb 0.57 0.16 -0.03 0.00 -0.10 0.00 0.00 28.75 29.34 1wh6 h GLU 28 CO -0.43 -0.47 0.41 -0.22 -1.16 0.00 0.00 179.01 177.14 1wh6 h LYS 29 N -0.74 0.71 0.67 2.33 3.64 -0.53 0.12 116.57 122.79 1wh6 h LYS 29 Ca -0.05 -0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 59.25 1wh6 h LYS 29 Cb 0.63 -0.16 0.01 0.00 -0.41 0.00 0.00 32.23 32.30 1wh6 h LYS 29 CO -0.03 0.47 -0.32 -0.07 -2.27 0.00 0.00 179.45 177.23 1wh6 h LEU 30 N 0.74 -0.77 -1.12 5.20 3.38 -0.91 -3.22 115.31 118.60 1wh6 h LEU 30 Ca 0.25 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.25 1wh6 h LEU 30 Cb 0.08 0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.98 1wh6 h LEU 30 CO -0.07 -0.45 0.60 0.00 0.09 0.00 0.00 178.44 178.61 1wh6 h ALA 31 N -0.87 1.43 -0.51 1.53 0.00 -0.25 0.41 119.26 121.00 1wh6 h ALA 31 Ca -0.09 -0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.87 1wh6 h ALA 31 Cb 0.73 -0.32 -0.10 0.00 0.00 0.00 0.00 17.79 18.10 1wh6 h ALA 31 CO 0.15 0.48 -0.27 -0.22 0.00 0.00 0.00 179.25 179.40 1wh6 h LYS 32 N 1.13 -0.14 -0.59 0.00 3.64 -0.84 0.23 116.57 120.00 1wh6 h LYS 32 Ca 0.36 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1wh6 h LYS 32 Cb 0.02 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1wh6 h LYS 32 CO -0.11 -0.09 0.00 0.09 -2.27 0.00 0.00 179.45 177.07 1wh6 n ASN 33 N -5.42 3.35 -1.08 4.20 3.02 -0.94 -4.93 115.26 113.45 1wh6 n ASN 33 Ca 0.04 -2.17 -0.14 0.00 -0.03 0.00 0.00 54.58 52.28 1wh6 n ASN 33 Cb 0.33 -0.44 -0.06 0.00 -0.61 0.00 0.00 39.78 39.01 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 1.16 1.45 3.68 7.41 0.00 0.07 -4.93 105.19 114.04 1wh6 n GLY 34 Ca 0.19 -0.30 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.48 3.52 -0.22 -0.61 1.01 0.02 -4.93 121.20 117.51 1wh6 s ILE 35 Ca 0.00 0.85 -0.28 0.00 0.00 0.00 0.00 60.65 61.22 1wh6 s ILE 35 Cb 0.00 -3.55 -0.05 0.00 0.01 0.00 0.00 42.46 38.87 1wh6 s ILE 35 CO 0.00 -0.02 2.18 0.00 0.00 0.00 0.00 174.94 177.10 1wh6 h GLN 37 N 14.77 0.39 -0.51 0.00 4.20 -1.96 -0.90 115.11 131.11 1wh6 h GLN 37 Ca -0.41 -0.02 0.10 0.00 0.06 0.00 0.00 58.65 58.38 1wh6 h GLN 37 Cb 1.23 -0.09 -0.10 0.00 0.30 0.00 0.00 27.48 28.83 1wh6 h GLN 37 CO 0.96 0.26 -0.12 -0.09 -0.67 0.00 0.00 178.83 179.17 1wh6 h ARG 38 N 0.40 0.01 0.06 1.46 1.12 -1.89 0.10 114.38 115.64 1wh6 h ARG 38 Ca 0.66 -0.00 -0.25 0.00 -1.11 0.00 0.00 59.98 59.28 1wh6 h ARG 38 Cb 1.57 -0.00 0.01 0.00 -0.01 0.00 0.00 29.97 31.53 1wh6 h ARG 38 CO -0.41 0.00 -1.08 0.82 -3.11 0.00 0.00 179.97 176.20 1wh6 h ILE 39 N 0.01 1.43 -0.36 1.20 2.04 -1.55 0.94 117.51 121.22 1wh6 h ILE 39 Ca 0.24 -2.67 0.06 0.00 1.00 0.00 0.00 64.86 63.49 1wh6 h ILE 39 Cb 0.37 2.63 -0.05 0.00 -0.74 0.00 0.00 36.82 39.03 1wh6 h ILE 39 CO -0.52 0.79 0.06 0.15 0.00 0.00 0.00 178.15 178.63 1wh6 h PHE 40 N 0.18 0.09 -0.42 1.37 3.57 -1.35 0.79 116.94 121.16 1wh6 h PHE 40 Ca -0.11 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.47 1wh6 h PHE 40 Cb 1.75 0.01 -0.05 0.00 2.79 0.00 0.00 35.95 40.45 1wh6 h PHE 40 CO 0.07 -0.00 0.15 0.78 -2.23 0.00 0.00 178.31 177.07 1wh6 h GLY 41 N 0.17 0.54 0.67 2.40 0.00 -0.76 0.30 103.07 106.38 1wh6 h GLY 41 Ca 0.17 -0.08 -0.02 0.00 0.00 0.00 0.00 47.33 47.40 1wh6 h GLY 41 CO -0.24 0.02 -0.20 1.05 0.00 0.00 0.00 176.54 177.17 1wh6 h GLU 42 N 0.31 -0.54 0.60 4.80 4.11 -0.25 0.20 114.58 123.81 1wh6 h GLU 42 Ca 0.19 0.04 -0.03 0.00 0.07 0.00 0.00 59.36 59.63 1wh6 h GLU 42 Cb 0.18 0.12 0.01 0.00 0.50 0.00 0.00 28.75 29.56 1wh6 h GLU 42 CO -0.20 -0.24 -0.29 0.87 0.07 0.00 0.00 179.01 179.23 1wh6 h LYS 43 N -0.91 -0.78 0.00 1.06 1.79 -0.89 -3.16 116.57 113.68 1wh6 h LYS 43 Ca -0.06 0.05 -0.23 0.00 -2.18 0.00 0.00 60.65 58.23 1wh6 h LYS 43 Cb 0.56 0.18 -0.03 0.00 -1.58 0.00 0.00 32.23 31.35 1wh6 h LYS 43 CO 0.09 -0.49 -1.54 0.28 -1.08 0.00 0.00 179.45 176.71 1wh6 n VAL 44 N -5.41 1.51 0.34 0.50 0.31 0.08 -4.52 118.33 111.15 1wh6 n VAL 44 Ca -0.13 -0.08 0.12 0.00 -0.01 0.00 0.00 64.34 64.24 1wh6 n VAL 44 Cb 0.34 -2.10 0.17 0.00 -0.91 0.00 0.00 33.84 31.34 1wh6 n VAL 44 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 1wh6 h LEU 45 N -1.00 0.00 0.00 7.52 3.38 -1.28 -3.48 115.31 120.44 1wh6 h LEU 45 Ca -0.35 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.57 1wh6 h LEU 45 Cb 1.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.98 1wh6 h LEU 45 CO -0.21 0.02 0.00 0.61 0.09 0.00 0.00 178.44 178.95 1wh6 n GLY 46 N 1.21 0.43 3.38 0.83 0.00 0.56 -4.59 105.19 107.02 1wh6 n GLY 46 Ca 0.03 -0.98 -0.21 0.00 0.00 0.00 0.00 46.02 44.86 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 2.53 0.91 0.99 1.43 -0.34 -4.93 118.68 119.27 1wh6 s LEU 47 Ca 0.00 -0.97 -0.12 0.00 -1.03 0.00 0.00 54.13 52.01 1wh6 s LEU 47 Cb 0.00 -0.87 0.14 0.00 0.03 0.00 0.00 46.19 45.49 1wh6 s LEU 47 CO 0.00 -0.05 1.09 -0.44 0.23 0.00 0.00 176.35 177.18 1wh6 s SER 48 N -3.17 3.38 0.10 2.29 0.01 -1.26 -2.94 113.70 112.12 1wh6 s SER 48 Ca 0.23 1.39 -0.34 0.00 1.31 0.00 0.00 55.95 58.54 1wh6 s SER 48 Cb -0.04 -2.06 -0.14 0.00 0.21 0.00 0.00 66.02 63.99 1wh6 s SER 48 CO 0.09 -2.68 1.57 -0.61 0.41 0.00 0.00 173.24 172.02 1wh6 h GLN 49 N -1.58 -0.74 0.15 12.44 -0.00 -1.96 -2.25 115.11 121.17 1wh6 h GLN 49 Ca -0.50 0.05 0.01 0.00 -0.00 0.00 0.00 58.65 58.21 1wh6 h GLN 49 Cb 1.29 0.17 -0.03 0.00 0.00 0.00 0.00 27.48 28.91 1wh6 h GLN 49 CO 0.56 -0.49 -0.26 0.78 0.00 0.00 0.00 178.83 179.42 1wh6 h GLY 50 N -0.77 -0.50 -0.07 2.39 0.00 -1.98 0.17 103.07 102.31 1wh6 h GLY 50 Ca -0.01 0.30 0.06 0.00 0.00 0.00 0.00 47.33 47.68 1wh6 h GLY 50 CO -0.24 -0.22 -0.37 1.76 0.00 0.00 0.00 176.54 177.47 1wh6 h SER 51 N -0.48 -1.20 -0.01 0.19 0.02 -1.93 -0.17 113.55 109.96 1wh6 h SER 51 Ca 0.02 0.18 -0.16 0.00 -0.84 0.00 0.00 61.79 61.00 1wh6 h SER 51 Cb 0.49 0.52 -0.01 0.00 0.14 0.00 0.00 62.40 63.55 1wh6 h SER 51 CO -0.13 -0.37 -0.51 1.62 -1.14 0.00 0.00 176.83 176.30 1wh6 h VAL 52 N -0.37 1.31 -0.30 2.27 3.04 -0.94 -0.70 116.25 120.56 1wh6 h VAL 52 Ca 0.12 -1.74 -0.03 0.00 -1.01 0.00 0.00 66.70 64.04 1wh6 h VAL 52 Cb 0.58 1.71 -0.01 0.00 -2.01 0.00 0.00 31.29 31.55 1wh6 h VAL 52 CO -0.46 0.54 0.07 -1.28 -1.01 0.00 0.00 177.57 175.43 1wh6 h SER 53 N 0.45 0.45 0.53 3.17 0.87 -0.27 -0.63 113.55 118.11 1wh6 h SER 53 Ca 0.02 -0.23 -0.10 0.00 -1.23 0.00 0.00 61.79 60.24 1wh6 h SER 53 Cb 1.05 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.88 1wh6 h SER 53 CO 0.10 0.57 -0.48 0.44 -0.53 0.00 0.00 176.83 176.93 1wh6 h ASP 54 N 0.32 0.00 0.57 6.23 5.19 -1.00 0.24 116.42 127.97 1wh6 h ASP 54 Ca 0.09 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.48 1wh6 h ASP 54 Cb 0.29 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.80 1wh6 h ASP 54 CO 0.00 0.48 -0.35 -0.03 -3.12 0.00 0.00 179.24 176.22 1wh6 h MET 55 N 0.00 -0.84 -0.50 3.56 4.05 -0.62 0.73 114.93 121.31 1wh6 h MET 55 Ca -0.00 0.06 -0.07 0.00 -0.28 0.00 0.00 59.70 59.40 1wh6 h MET 55 Cb 0.87 0.19 -0.02 0.00 -0.80 0.00 0.00 31.60 31.84 1wh6 h MET 55 CO 0.06 -0.56 0.04 -0.07 0.23 0.00 0.00 176.91 176.61 1wh6 h LEU 56 N -0.87 0.78 -0.25 3.39 3.38 -0.97 -1.70 115.31 119.07 1wh6 h LEU 56 Ca -0.07 -0.18 -0.07 0.00 0.09 0.00 0.00 57.88 57.65 1wh6 h LEU 56 Cb 0.71 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 1wh6 h LEU 56 CO 0.07 0.82 -0.13 -1.28 0.09 0.00 0.00 178.44 178.02 1wh6 h SER 57 N 0.77 0.54 -1.22 -0.43 0.87 -0.86 -3.43 113.55 109.79 1wh6 h SER 57 Ca 0.16 -0.41 -0.33 0.00 -1.23 0.00 0.00 61.79 59.97 1wh6 h SER 57 Cb 0.41 -0.15 -0.24 0.00 -0.44 0.00 0.00 62.40 61.98 1wh6 h SER 57 CO 0.01 0.84 -0.70 -2.11 -0.53 0.00 0.00 176.83 174.34 1wh6 n ARG 58 N -4.47 0.54 -2.01 2.24 1.85 0.24 -5.07 116.66 109.98 1wh6 n ARG 58 Ca -0.04 -2.41 -0.33 0.00 -1.00 0.00 0.00 57.85 54.08 1wh6 n ARG 58 Cb 0.35 -1.48 0.02 0.00 -1.05 0.00 0.00 32.46 30.30 1wh6 n ARG 58 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1wh6 s PRO 59 N 0.32 3.24 0.53 2.89 0.04 -0.65 -4.60 135.00 136.76 1wh6 s PRO 59 Ca 0.32 1.25 -0.13 0.00 0.04 0.00 0.00 61.00 62.47 1wh6 s PRO 59 Cb 0.09 -2.02 -0.06 0.00 0.04 0.00 0.00 34.50 32.55 1wh6 s PRO 59 CO -0.14 -0.88 0.95 0.15 0.04 0.00 0.00 177.00 177.12 1wh6 s LYS 60 N -4.05 3.79 0.57 4.56 1.02 -1.26 -4.90 119.74 119.47 1wh6 s LYS 60 Ca 0.64 0.77 -0.19 0.00 0.02 0.00 0.00 55.97 57.21 1wh6 s LYS 60 Cb -0.17 -2.18 -0.05 0.00 -0.52 0.00 0.00 37.83 34.92 1wh6 s LYS 60 CO 0.37 -0.32 1.15 -1.25 -0.92 0.00 0.00 175.35 174.38 1wh6 s PRO 61 N -4.40 3.19 0.33 -1.68 0.04 -1.26 -4.78 135.00 126.45 1wh6 s PRO 61 Ca 0.56 1.65 0.02 0.00 0.04 0.00 0.00 61.00 63.26 1wh6 s PRO 61 Cb -0.10 -1.98 0.60 0.00 0.04 0.00 0.00 34.50 33.06 1wh6 s PRO 61 CO 0.39 -0.99 1.97 2.35 0.04 0.00 0.00 177.00 180.77 1wh6 h TRP 62 N 1.00 0.88 -0.93 0.56 2.91 -1.93 -1.16 115.95 117.27 1wh6 h TRP 62 Ca -0.50 0.02 0.03 0.00 1.13 0.00 0.00 58.89 59.57 1wh6 h TRP 62 Cb 1.27 -0.29 -0.05 0.00 -0.51 0.00 0.00 29.16 29.57 1wh6 h TRP 62 CO 0.50 0.52 0.61 1.03 -1.03 0.00 0.00 178.44 180.07 1wh6 h SER 63 N 0.92 1.03 0.87 2.65 0.87 -1.94 -2.49 113.55 115.44 1wh6 h SER 63 Ca 0.29 -0.02 -0.10 0.00 -1.23 0.00 0.00 61.79 60.74 1wh6 h SER 63 Cb 0.03 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 61.73 1wh6 h SER 63 CO -0.08 0.72 -0.46 0.11 -0.53 0.00 0.00 176.83 176.58 1wh6 h LYS 64 N 1.20 0.00 -7.26 2.24 6.56 -1.59 -3.42 116.57 114.30 1wh6 h LYS 64 Ca 0.36 0.00 -0.50 0.00 -1.06 0.00 0.00 60.65 59.45 1wh6 h LYS 64 Cb -0.04 0.00 0.07 0.00 -0.57 0.00 0.00 32.23 31.69 1wh6 h LYS 64 CO -0.10 0.46 0.38 -0.51 -2.06 0.00 0.00 179.45 177.62 1wh6 s LEU 65 N -7.10 3.35 0.52 2.94 1.43 -0.94 -5.03 118.68 113.83 1wh6 s LEU 65 Ca 0.00 1.69 0.04 0.00 -1.03 0.00 0.00 54.13 54.83 1wh6 s LEU 65 Cb 0.11 -4.51 0.01 0.00 0.03 0.00 0.00 46.19 41.82 1wh6 s LEU 65 CO 0.71 -1.21 0.22 0.42 0.23 0.00 0.00 176.35 176.72 1wh6 s THR 66 N -2.75 1.53 0.23 5.49 -4.23 -1.26 -4.95 115.64 109.70 1wh6 s THR 66 Ca 0.60 -1.72 -0.15 0.00 -1.18 0.00 0.00 61.69 59.24 1wh6 s THR 66 Cb -0.14 -2.25 0.28 0.00 1.34 0.00 0.00 72.50 71.73 1wh6 s THR 66 CO 0.45 0.00 1.57 1.56 -0.54 0.00 0.00 174.62 177.66 1wh6 h GLN 67 N 1.07 -0.03 -0.18 3.99 4.20 -1.96 0.19 115.11 122.39 1wh6 h GLN 67 Ca -0.40 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.24 1wh6 h GLN 67 Cb 1.30 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 29.08 1wh6 h GLN 67 CO 0.66 -0.02 -0.20 0.87 -0.67 0.00 0.00 178.83 179.47 1wh6 h LYS 68 N -0.03 0.30 0.00 1.46 1.79 -2.02 -1.53 116.57 116.54 1wh6 h LYS 68 Ca 0.36 -0.09 -0.02 0.00 -2.18 0.00 0.00 60.65 58.72 1wh6 h LYS 68 Cb 0.61 -0.03 -0.00 0.00 -1.58 0.00 0.00 32.23 31.23 1wh6 h LYS 68 CO -0.90 0.49 -0.09 0.78 -1.08 0.00 0.00 179.45 178.65 1wh6 h GLY 69 N 0.91 0.00 0.97 3.86 0.00 -1.38 -3.31 103.07 104.11 1wh6 h GLY 69 Ca 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.34 1wh6 h GLY 69 CO 0.03 0.00 -1.12 0.54 0.00 0.00 0.00 176.54 175.99 1wh6 n ARG 70 N -3.16 0.61 -0.32 4.80 1.74 0.45 -4.38 116.66 116.40 1wh6 n ARG 70 Ca 0.02 0.14 -0.06 0.00 -0.77 0.00 0.00 57.85 57.18 1wh6 n ARG 70 Cb 0.47 -1.82 -0.03 0.00 -1.02 0.00 0.00 32.46 30.06 1wh6 n ARG 70 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1wh6 n GLU 71 N -2.72 -0.28 -0.16 5.56 1.02 -0.90 -0.25 120.64 122.91 1wh6 n GLU 71 Ca -0.02 1.21 -0.09 0.00 -0.02 0.00 0.00 57.16 58.24 1wh6 n GLU 71 Cb 0.62 -1.79 0.00 0.00 -0.02 0.00 0.00 31.44 30.25 1wh6 n GLU 71 CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 1wh6 h PRO 72 N 0.00 0.70 -0.44 3.49 0.13 -1.81 -2.32 132.00 131.76 1wh6 h PRO 72 Ca 0.19 -0.14 -0.05 0.00 -0.87 0.00 0.00 66.00 65.14 1wh6 h PRO 72 Cb 0.39 -0.11 -0.02 0.00 0.13 0.00 0.00 31.00 31.39 1wh6 h PRO 72 CO -0.77 0.65 0.08 0.74 -0.23 0.00 0.00 178.00 178.47 1wh6 h PHE 73 N 0.61 0.68 -0.08 1.56 0.04 -1.29 -0.52 116.94 117.94 1wh6 h PHE 73 Ca 0.15 -0.06 -0.01 0.00 2.80 0.00 0.00 57.97 60.85 1wh6 h PHE 73 Cb 0.22 -0.20 -0.00 0.00 2.20 0.00 0.00 35.95 38.17 1wh6 h PHE 73 CO 0.01 0.60 0.00 0.82 -0.60 0.00 0.00 178.31 179.14 1wh6 h ILE 74 N 0.64 1.24 -0.45 -0.55 2.04 -0.36 -0.67 117.51 119.40 1wh6 h ILE 74 Ca 0.14 -0.76 -0.04 0.00 1.00 0.00 0.00 64.86 65.20 1wh6 h ILE 74 Cb 0.29 1.59 -0.02 0.00 -0.74 0.00 0.00 36.82 37.94 1wh6 h ILE 74 CO 0.00 0.21 0.11 0.03 0.00 0.00 0.00 178.15 178.51 1wh6 h ARG 75 N -0.13 0.67 -0.27 2.37 3.08 -1.23 -0.81 114.38 118.07 1wh6 h ARG 75 Ca 0.02 -0.12 0.05 0.00 0.07 0.00 0.00 59.98 60.01 1wh6 h ARG 75 Cb 0.33 -0.11 -0.05 0.00 0.08 0.00 0.00 29.97 30.22 1wh6 h ARG 75 CO 0.00 0.61 -0.06 1.98 -1.07 0.00 0.00 179.97 181.43 1wh6 h MET 76 N 0.66 0.00 -0.20 0.04 4.05 -0.82 0.57 114.93 119.23 1wh6 h MET 76 Ca 0.15 -0.00 -0.00 0.00 -0.28 0.00 0.00 59.70 59.57 1wh6 h MET 76 Cb 0.24 -0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.03 1wh6 h MET 76 CO -0.00 0.00 0.11 1.96 0.23 0.00 0.00 176.91 179.21 1wh6 h GLN 77 N 0.00 0.27 0.51 0.39 4.20 -0.26 -2.76 115.11 117.47 1wh6 h GLN 77 Ca 0.13 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.78 1wh6 h GLN 77 Cb 0.19 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 27.92 1wh6 h GLN 77 CO -0.27 0.25 -0.24 -0.07 -0.67 0.00 0.00 178.83 177.82 1wh6 h LEU 78 N 0.22 -0.58 -1.52 1.46 3.38 -1.08 -3.15 115.31 114.04 1wh6 h LEU 78 Ca 0.07 -0.06 0.34 0.00 0.09 0.00 0.00 57.88 58.31 1wh6 h LEU 78 Cb 0.06 0.15 -0.09 0.00 0.09 0.00 0.00 40.66 40.86 1wh6 h LEU 78 CO -0.01 -0.25 0.78 -0.25 0.09 0.00 0.00 178.44 178.79 1wh6 h TRP 79 N -0.92 0.47 -0.56 1.13 7.01 -0.86 0.27 115.95 122.48 1wh6 h TRP 79 Ca -0.07 0.02 0.10 0.00 2.11 0.00 0.00 58.89 61.05 1wh6 h TRP 79 Cb 0.60 -0.13 -0.08 0.00 -2.10 0.00 0.00 29.16 27.46 1wh6 h TRP 79 CO 0.00 -0.02 0.12 -0.07 -2.79 0.00 0.00 178.44 175.67 1wh6 h LEU 80 N 0.22 0.00 0.04 0.65 3.38 -1.44 -0.79 115.31 117.37 1wh6 h LEU 80 Ca 0.66 0.10 -0.38 0.00 0.09 0.00 0.00 57.88 58.35 1wh6 h LEU 80 Cb 2.02 0.14 -0.05 0.00 0.09 0.00 0.00 40.66 42.86 1wh6 h LEU 80 CO -0.26 0.02 -2.22 -0.24 0.09 0.00 0.00 178.44 175.83 1wh6 n SER 81 N -5.12 2.01 0.07 -0.43 2.88 0.18 -4.67 113.62 108.54 1wh6 n SER 81 Ca 0.07 0.09 -0.06 0.00 -1.33 0.00 0.00 58.87 57.65 1wh6 n SER 81 Cb 0.29 -0.67 -0.10 0.00 -0.75 0.00 0.00 64.21 62.98 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 -0.22 0.00 0.00 -3.46 3.58 -0.62 -3.48 116.42 112.23 1wh6 h ASP 82 Ca -0.53 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.92 1wh6 h ASP 82 Cb 1.85 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.90 1wh6 h ASP 82 CO -0.09 0.93 0.00 0.00 -2.88 0.00 0.00 179.24 177.20 1wh6 n GLN 83 N -3.32 -1.20 -1.67 0.28 6.02 -0.31 -4.37 117.38 112.81 1wh6 n GLN 83 Ca -0.00 0.12 0.00 0.00 -0.01 0.00 0.00 57.00 57.11 1wh6 n GLN 83 Cb 0.92 -3.09 0.00 0.00 1.02 0.00 0.00 30.24 29.09 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 -2.03 -1.25 1.08 4.32 -1.26 -4.60 117.00 113.26 1wh6 n LEU 84 Ca 0.00 3.06 0.00 0.00 -0.02 0.00 0.00 56.01 59.05 1wh6 n LEU 84 Cb 0.12 -3.26 0.00 0.00 -1.62 0.00 0.00 43.42 38.66 1wh6 n LEU 84 CO 0.00 -0.04 0.44 0.61 -1.22 0.00 0.00 177.39 177.19 1wh6 n GLY 85 N -1.57 1.48 0.45 -0.72 0.00 -1.26 -4.56 105.19 99.01 1wh6 n GLY 85 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 1.20 -0.90 -1.13 1.61 5.75 -1.94 -3.44 115.11 116.26 1wh6 h GLN 86 Ca 0.00 0.06 0.13 0.00 -0.15 0.00 0.00 58.65 58.69 1wh6 h GLN 86 Cb 0.65 0.20 -0.21 0.00 1.07 0.00 0.00 27.48 29.19 1wh6 h GLN 86 CO 0.00 -0.60 -0.06 0.00 -2.65 0.00 0.00 178.83 175.52 1wh6 s ALA 87 N -5.56 -2.52 -0.16 3.38 0.00 -1.26 -5.14 121.76 110.49 1wh6 s ALA 87 Ca -0.16 1.94 -0.02 0.00 0.00 0.00 0.00 51.96 53.72 1wh6 s ALA 87 Cb 0.04 -2.11 0.05 0.00 0.00 0.00 0.00 23.12 21.09 1wh6 s ALA 87 CO 0.53 -1.18 -0.00 0.08 0.00 0.00 0.00 175.76 175.19 1wh6 s VAL 88 N 2.80 0.71 -0.87 0.00 1.01 -1.26 -5.09 120.40 117.71 1wh6 s VAL 88 Ca 0.05 -0.47 -0.12 0.00 0.00 0.00 0.00 61.98 61.45 1wh6 s VAL 88 Cb -0.12 -1.04 0.23 0.00 0.00 0.00 0.00 36.38 35.45 1wh6 s VAL 88 CO -0.18 -0.00 0.81 -0.83 0.00 0.00 0.00 175.10 174.90 1wh6 s GLY 89 N 1.79 2.78 -0.33 4.51 0.00 -1.26 -4.76 107.32 110.06 1wh6 s GLY 89 Ca 0.01 -3.45 0.16 0.00 0.00 0.00 0.00 44.72 41.44 1wh6 s GLY 89 CO -0.07 1.26 1.02 -0.18 0.00 0.00 0.00 173.10 175.13 1wh6 n GLN 90 N 3.60 1.15 -3.94 2.90 0.00 -1.26 -5.13 117.38 114.70 1wh6 n GLN 90 Ca 0.16 -3.00 -0.09 0.00 -0.00 0.00 0.00 57.00 54.07 1wh6 n GLN 90 Cb 0.44 -1.03 -0.09 0.00 0.00 0.00 0.00 30.24 29.56 1wh6 n GLN 90 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.06 178.20 1wh6 s GLN 91 N -2.53 0.61 -1.40 3.69 -2.07 -1.26 -5.08 119.66 111.62 1wh6 s GLN 91 Ca 0.26 -0.84 -0.13 0.00 -1.82 0.00 0.00 55.36 52.83 1wh6 s GLN 91 Cb 0.45 0.24 -0.02 0.00 -1.09 0.00 0.00 33.01 32.59 1wh6 s GLN 91 CO 0.02 -0.15 2.38 -0.35 -1.32 0.00 0.00 175.29 175.87 1wh6 n PRO 92 N 0.60 2.89 -0.02 9.60 -0.04 -1.26 -4.90 135.00 141.86 1wh6 n PRO 92 Ca -0.18 -2.35 0.00 0.00 -0.04 0.00 0.00 63.50 60.93 1wh6 n PRO 92 Cb 0.59 -3.08 0.00 0.00 -0.04 0.00 0.00 33.50 30.97 1wh6 n PRO 92 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wh6 n GLY 93 N 3.99 -0.34 3.26 0.55 0.00 -1.26 -5.14 105.19 106.25 1wh6 n GLY 93 Ca 0.58 -1.71 -0.14 0.00 0.00 0.00 0.00 46.02 44.75 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 -3.66 1.46 -0.11 4.61 0.00 -1.26 -5.12 121.76 117.67 1wh6 s ALA 94 Ca 0.00 -1.55 -0.30 0.00 0.00 0.00 0.00 51.96 50.12 1wh6 s ALA 94 Cb 0.00 0.22 -0.03 0.00 0.00 0.00 0.00 23.12 23.31 1wh6 s ALA 94 CO 0.00 -0.17 1.29 -1.54 0.00 0.00 0.00 175.76 175.33 1wh6 s SER 95 N -3.18 6.94 0.78 0.00 1.04 -1.26 -5.04 113.70 112.98 1wh6 s SER 95 Ca 0.20 1.80 -0.13 0.00 0.48 0.00 0.00 55.95 58.29 1wh6 s SER 95 Cb 0.04 -2.54 0.07 0.00 0.10 0.00 0.00 66.02 63.68 1wh6 s SER 95 CO 0.02 -0.72 1.18 -0.55 0.98 0.00 0.00 173.24 174.15 1wh6 s SER 96 N 1.94 3.94 0.47 7.02 0.15 -1.26 -5.02 113.70 120.93 1wh6 s SER 96 Ca 0.57 2.26 -0.22 0.00 0.70 0.00 0.00 55.95 59.27 1wh6 s SER 96 Cb -0.24 -2.58 -0.08 0.00 -1.71 0.00 0.00 66.02 61.41 1wh6 s SER 96 CO 0.19 -2.43 1.08 -0.83 1.20 0.00 0.00 173.24 172.45 1wh6 s GLY 97 N -2.31 2.65 0.94 9.45 0.00 -1.26 -5.08 107.32 111.71 1wh6 s GLY 97 Ca 0.71 0.74 -0.15 0.00 0.00 0.00 0.00 44.72 46.02 1wh6 s GLY 97 CO 0.49 1.12 1.28 -1.55 0.00 0.00 0.00 173.10 174.44 1wh6 n PRO 98 N -0.70 -1.19 -4.26 2.90 -0.04 -1.26 -5.15 135.00 125.31 1wh6 n PRO 98 Ca 0.08 -2.05 -0.14 0.00 -0.04 0.00 0.00 63.50 61.35 1wh6 n PRO 98 Cb 0.51 -1.29 -0.10 0.00 -0.04 0.00 0.00 33.50 32.57 1wh6 n PRO 98 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1wh6 s SER 99 N -5.69 1.07 0.00 3.54 1.04 -1.26 -5.18 113.70 107.22 1wh6 s SER 99 Ca 0.73 -1.27 0.00 0.00 0.48 0.00 0.00 55.95 55.89 1wh6 s SER 99 Cb -0.02 0.17 0.00 0.00 0.10 0.00 0.00 66.02 66.26 1wh6 s SER 99 CO 0.51 -0.66 0.00 -1.54 0.98 0.00 0.00 173.24 172.53 1wh6 n SER 100 N -0.32 0.00 -0.72 7.02 3.41 -1.26 -5.35 113.62 116.39 1wh6 n SER 100 Ca -0.03 -0.53 0.09 0.00 -0.26 0.00 0.00 58.87 58.14 1wh6 n SER 100 Cb 0.65 0.00 0.08 0.00 -0.26 0.00 0.00 64.21 64.67 1wh6 n SER 100 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49