#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh6 n SER 2 N 0.00 0.00 -4.65 1.61 2.88 -1.26 -5.10 113.62 107.11 1wh6 n SER 2 Ca 0.00 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.20 1wh6 n SER 2 Cb 0.00 0.00 0.12 0.00 -0.75 0.00 0.00 64.21 63.58 1wh6 n SER 2 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1wh6 n SER 3 N -0.30 0.55 -3.47 -3.46 3.41 -1.26 -4.89 113.62 104.20 1wh6 n SER 3 Ca 0.00 0.56 -0.38 0.00 -0.26 0.00 0.00 58.87 58.79 1wh6 n SER 3 Cb 0.00 -1.46 -0.02 0.00 -0.26 0.00 0.00 64.21 62.47 1wh6 n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wh6 n GLY 4 N 0.71 3.87 3.55 5.00 0.00 -1.26 -4.90 105.19 112.16 1wh6 n GLY 4 Ca 0.13 -1.39 -0.35 0.00 0.00 0.00 0.00 46.02 44.41 1wh6 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wh6 s SER 5 N 3.13 5.22 -0.29 1.61 0.01 -1.26 -4.87 113.70 117.25 1wh6 s SER 5 Ca 0.55 0.06 -0.01 0.00 1.31 0.00 0.00 55.95 57.86 1wh6 s SER 5 Cb 0.15 -2.54 0.18 0.00 0.21 0.00 0.00 66.02 64.02 1wh6 s SER 5 CO -0.04 -2.49 0.57 -0.55 0.41 0.00 0.00 173.24 171.14 1wh6 s SER 6 N 8.12 -1.18 0.00 2.44 0.15 -1.26 -5.10 113.70 116.87 1wh6 s SER 6 Ca 0.68 0.79 0.00 0.00 0.70 0.00 0.00 55.95 58.12 1wh6 s SER 6 Cb -0.11 2.03 0.00 0.00 -1.71 0.00 0.00 66.02 66.23 1wh6 s SER 6 CO 0.15 -0.27 0.00 0.61 1.20 0.00 0.00 173.24 174.93 1wh6 n GLY 7 N 5.42 0.42 4.29 9.45 0.00 -1.26 -5.10 105.19 118.40 1wh6 n GLY 7 Ca -0.01 -0.42 0.05 0.00 0.00 0.00 0.00 46.02 45.64 1wh6 n GLY 7 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1wh6 n GLN 8 N 0.00 -0.74 0.20 1.61 6.02 -1.26 -2.93 117.38 120.28 1wh6 n GLN 8 Ca 0.00 0.49 0.12 0.00 -0.01 0.00 0.00 57.00 57.60 1wh6 n GLN 8 Cb 0.00 -0.91 0.68 0.00 1.02 0.00 0.00 30.24 31.03 1wh6 n GLN 8 CO 0.00 0.00 0.00 0.10 -1.01 0.00 0.00 177.06 176.15 1wh6 h TYR 9 N -0.34 0.00 0.31 1.08 -0.00 -1.99 -2.96 116.97 113.07 1wh6 h TYR 9 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.73 58.74 1wh6 h TYR 9 Cb 0.34 0.00 -0.03 0.00 -0.00 0.00 0.00 36.73 37.04 1wh6 h TYR 9 CO 0.00 0.00 -0.42 0.93 -0.00 0.00 0.00 178.16 178.67 1wh6 h GLU 10 N 0.00 -0.76 -0.57 0.10 5.08 -2.00 -0.87 114.58 115.56 1wh6 h GLU 10 Ca 0.06 0.05 0.12 0.00 -1.00 0.00 0.00 59.36 58.59 1wh6 h GLU 10 Cb 0.26 0.17 -0.11 0.00 0.50 0.00 0.00 28.75 29.58 1wh6 h GLU 10 CO -0.00 -0.51 -0.11 1.25 -1.00 0.00 0.00 179.01 178.65 1wh6 h LEU 11 N -0.79 -0.46 -0.30 1.33 7.12 -1.40 -1.20 115.31 119.61 1wh6 h LEU 11 Ca -0.02 0.16 0.00 0.00 0.13 0.00 0.00 57.88 58.16 1wh6 h LEU 11 Cb 0.73 0.33 0.00 0.00 -0.53 0.00 0.00 40.66 41.19 1wh6 h LEU 11 CO -0.13 -0.17 0.00 1.88 -0.13 0.00 0.00 178.44 179.89 1wh6 h TYR 12 N 0.03 0.00 -0.06 1.25 0.05 -1.54 -2.70 116.97 113.99 1wh6 h TYR 12 Ca 0.28 0.00 -0.14 0.00 0.05 0.00 0.00 58.73 58.92 1wh6 h TYR 12 Cb 0.44 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.16 1wh6 h TYR 12 CO -0.44 0.00 -0.59 1.98 -1.05 0.00 0.00 178.16 178.06 1wh6 h MET 13 N 0.00 0.21 0.10 4.88 4.05 0.12 -3.35 114.93 120.94 1wh6 h MET 13 Ca 0.00 -0.14 -0.25 0.00 -0.28 0.00 0.00 59.70 59.03 1wh6 h MET 13 Cb 0.65 0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 31.46 1wh6 h MET 13 CO 0.00 0.74 -1.27 1.88 0.23 0.00 0.00 176.91 178.49 1wh6 h TYR 14 N 0.16 0.37 -0.41 1.39 0.05 -1.42 -3.47 116.97 113.64 1wh6 h TYR 14 Ca -0.00 -0.27 0.00 0.00 0.05 0.00 0.00 58.73 58.50 1wh6 h TYR 14 Cb 1.08 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 38.80 1wh6 h TYR 14 CO 0.02 1.50 0.00 -2.13 -1.05 0.00 0.00 178.16 176.49 1wh6 n ARG 15 N -4.03 3.52 -3.98 4.88 0.00 -1.10 -5.16 116.66 110.80 1wh6 n ARG 15 Ca -0.24 0.00 -0.10 0.00 -0.00 0.00 0.00 57.85 57.51 1wh6 n ARG 15 Cb 0.85 0.00 -0.03 0.00 0.00 0.00 0.00 32.46 33.27 1wh6 n ARG 15 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.63 175.80 1wh6 s GLU 16 N 3.36 1.76 0.16 -0.14 1.03 -1.26 -4.90 118.70 118.72 1wh6 s GLU 16 Ca 0.00 -1.37 0.07 0.00 0.03 0.00 0.00 54.97 53.70 1wh6 s GLU 16 Cb 0.00 0.50 -0.04 0.00 -0.80 0.00 0.00 34.13 33.79 1wh6 s GLU 16 CO 0.00 -0.76 -0.16 0.54 -1.33 0.00 0.00 175.26 173.55 1wh6 s VAL 17 N -3.52 1.65 -0.60 1.83 0.11 -1.26 -5.01 120.40 113.61 1wh6 s VAL 17 Ca 0.22 -1.96 -0.24 0.00 -2.93 0.00 0.00 61.98 57.08 1wh6 s VAL 17 Cb -0.02 -1.82 0.05 0.00 -1.53 0.00 0.00 36.38 33.06 1wh6 s VAL 17 CO 0.12 -0.43 0.97 -1.81 -3.33 0.00 0.00 175.10 170.62 1wh6 s ASP 18 N -2.81 6.27 0.57 3.54 1.01 -1.26 -4.48 116.67 119.51 1wh6 s ASP 18 Ca 0.16 -0.58 0.34 0.00 0.71 0.00 0.00 52.55 53.19 1wh6 s ASP 18 Cb -0.04 -2.44 1.69 0.00 1.01 0.00 0.00 42.92 43.14 1wh6 s ASP 18 CO 0.06 -1.35 2.12 0.71 0.21 0.00 0.00 175.17 176.92 1wh6 h THR 19 N 6.00 0.23 0.47 -1.27 1.35 -1.96 -1.09 112.91 116.64 1wh6 h THR 19 Ca -0.27 -0.39 -0.02 0.00 -0.55 0.00 0.00 66.41 65.17 1wh6 h THR 19 Cb 1.07 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.81 1wh6 h THR 19 CO 1.13 0.05 -0.23 -0.07 -0.25 0.00 0.00 175.52 176.16 1wh6 h LEU 20 N 0.00 -0.54 -0.78 3.87 -0.00 -1.91 -2.25 115.31 113.70 1wh6 h LEU 20 Ca -0.00 0.02 0.17 0.00 -0.00 0.00 0.00 57.88 58.07 1wh6 h LEU 20 Cb 0.31 0.14 -0.11 0.00 -0.00 0.00 0.00 40.66 41.00 1wh6 h LEU 20 CO 0.01 -0.27 0.26 -0.08 -0.00 0.00 0.00 178.44 178.36 1wh6 h GLU 21 N -0.87 0.34 0.12 1.13 4.57 -1.96 -0.99 114.58 116.91 1wh6 h GLU 21 Ca -0.07 -0.02 0.02 0.00 -1.18 0.00 0.00 59.36 58.11 1wh6 h GLU 21 Cb 0.49 -0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 28.95 1wh6 h GLU 21 CO 0.11 0.22 -0.49 1.25 -1.18 0.00 0.00 179.01 178.92 1wh6 h LEU 22 N 0.35 -1.46 -1.33 1.64 5.85 -1.23 0.56 115.31 119.69 1wh6 h LEU 22 Ca 0.45 0.16 -0.02 0.00 0.84 0.00 0.00 57.88 59.31 1wh6 h LEU 22 Cb 0.77 0.54 -0.02 0.00 0.37 0.00 0.00 40.66 42.31 1wh6 h LEU 22 CO -0.49 -0.54 0.23 0.71 -0.34 0.00 0.00 178.44 178.02 1wh6 h THR 23 N -0.72 1.17 0.54 1.05 1.35 -0.62 -0.86 112.91 114.81 1wh6 h THR 23 Ca 0.01 -0.48 -0.02 0.00 -0.55 0.00 0.00 66.41 65.36 1wh6 h THR 23 Cb 0.73 0.54 -0.01 0.00 -1.73 0.00 0.00 68.15 67.69 1wh6 h THR 23 CO -0.27 0.20 -0.40 0.03 -0.25 0.00 0.00 175.52 174.83 1wh6 h ARG 24 N 0.69 -0.86 -0.95 4.72 -0.00 -0.67 -1.23 114.38 116.08 1wh6 h ARG 24 Ca 0.17 0.06 0.08 0.00 -0.50 0.00 0.00 59.98 59.79 1wh6 h ARG 24 Cb 0.08 0.20 -0.07 0.00 0.00 0.00 0.00 29.97 30.18 1wh6 h ARG 24 CO -0.02 -0.58 0.60 1.96 0.00 0.00 0.00 179.97 181.93 1wh6 h GLN 25 N -0.90 1.02 0.34 0.04 1.08 -0.65 -1.44 115.11 114.60 1wh6 h GLN 25 Ca -0.07 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.06 1wh6 h GLN 25 Cb 0.74 -0.23 -0.01 0.00 -0.05 0.00 0.00 27.48 27.92 1wh6 h GLN 25 CO 0.03 0.68 -0.34 0.28 -0.95 0.00 0.00 178.83 178.53 1wh6 h VAL 26 N 1.05 0.00 -0.54 -0.54 2.07 -1.15 -2.22 116.25 114.92 1wh6 h VAL 26 Ca 0.43 0.00 0.11 0.00 0.82 0.00 0.00 66.70 68.06 1wh6 h VAL 26 Cb 0.25 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 29.99 1wh6 h VAL 26 CO -0.20 0.00 0.37 0.11 0.02 0.00 0.00 177.57 177.87 1wh6 h LYS 27 N -0.67 0.23 0.19 1.57 1.57 -0.65 -1.72 116.57 117.08 1wh6 h LYS 27 Ca -0.04 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1wh6 h LYS 27 Cb 0.58 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.84 1wh6 h LYS 27 CO -0.04 0.15 -0.09 1.49 -0.57 0.00 0.00 179.45 180.39 1wh6 h GLU 28 N 0.23 -0.24 0.00 3.15 4.22 -1.13 -1.84 114.58 118.97 1wh6 h GLU 28 Ca 0.26 0.02 -0.04 0.00 0.08 0.00 0.00 59.36 59.67 1wh6 h GLU 28 Cb 0.70 0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 1wh6 h GLU 28 CO -0.05 0.05 -0.20 -0.22 -2.18 0.00 0.00 179.01 176.41 1wh6 h LYS 29 N -0.53 0.00 -0.37 1.92 3.64 -0.73 -0.07 116.57 120.42 1wh6 h LYS 29 Ca -0.03 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.24 1wh6 h LYS 29 Cb 0.40 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.21 1wh6 h LYS 29 CO 0.04 0.20 -0.23 -0.07 -2.27 0.00 0.00 179.45 177.12 1wh6 h LEU 30 N 0.00 0.74 0.23 5.20 3.38 -1.28 0.33 115.31 123.92 1wh6 h LEU 30 Ca -0.00 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 1wh6 h LEU 30 Cb 0.39 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1wh6 h LEU 30 CO 0.03 0.95 -0.11 0.00 0.09 0.00 0.00 178.44 179.39 1wh6 h ALA 31 N 1.11 -0.31 -0.48 1.53 0.00 -0.61 -0.49 119.26 120.01 1wh6 h ALA 31 Ca 0.09 -0.08 0.10 0.00 0.00 0.00 0.00 54.91 55.01 1wh6 h ALA 31 Cb 0.73 0.12 -0.10 0.00 0.00 0.00 0.00 17.79 18.54 1wh6 h ALA 31 CO 0.06 -0.66 -0.21 -0.22 0.00 0.00 0.00 179.25 178.21 1wh6 h LYS 32 N -0.35 -0.11 -0.01 0.00 3.64 -0.47 -1.51 116.57 117.77 1wh6 h LYS 32 Ca -0.03 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1wh6 h LYS 32 Cb 0.27 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.11 1wh6 h LYS 32 CO 0.05 -0.07 -0.37 0.09 -2.27 0.00 0.00 179.45 176.88 1wh6 n ASN 33 N -5.40 1.03 -3.21 4.20 4.13 0.05 -5.00 115.26 111.06 1wh6 n ASN 33 Ca 0.04 -0.83 -0.15 0.00 1.68 0.00 0.00 54.58 55.32 1wh6 n ASN 33 Cb 0.31 0.24 0.07 0.00 -1.54 0.00 0.00 39.78 38.87 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 1.39 -0.89 3.34 7.41 0.00 -0.33 -5.03 105.19 111.09 1wh6 n GLY 34 Ca 0.10 0.43 -0.32 0.00 0.00 0.00 0.00 46.02 46.23 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 -3.37 2.59 -0.00 -0.61 1.01 -0.42 -5.03 121.20 115.37 1wh6 s ILE 35 Ca 0.33 -0.86 -0.30 0.00 0.00 0.00 0.00 60.65 59.82 1wh6 s ILE 35 Cb -0.04 -2.02 -0.04 0.00 0.01 0.00 0.00 42.46 40.37 1wh6 s ILE 35 CO 0.71 0.56 1.16 0.00 0.00 0.00 0.00 174.94 177.36 1wh6 h GLN 37 N 7.08 0.79 -0.75 0.00 4.20 -1.99 -0.02 115.11 124.43 1wh6 h GLN 37 Ca -0.38 -0.05 0.17 0.00 0.06 0.00 0.00 58.65 58.45 1wh6 h GLN 37 Cb 1.19 -0.18 -0.12 0.00 0.30 0.00 0.00 27.48 28.67 1wh6 h GLN 37 CO 0.83 0.53 0.11 0.07 -0.67 0.00 0.00 178.83 179.70 1wh6 h ARG 38 N 0.82 0.19 0.20 1.46 0.11 -1.93 -1.52 114.38 113.71 1wh6 h ARG 38 Ca 0.26 -0.01 -0.27 0.00 0.10 0.00 0.00 59.98 60.06 1wh6 h ARG 38 Cb 0.01 -0.04 0.03 0.00 1.11 0.00 0.00 29.97 31.08 1wh6 h ARG 38 CO -0.10 0.12 -1.22 0.82 0.10 0.00 0.00 179.97 179.70 1wh6 h ILE 39 N 0.19 1.35 -0.34 0.08 2.04 -1.44 -2.55 117.51 116.83 1wh6 h ILE 39 Ca 0.42 -2.61 0.07 0.00 1.00 0.00 0.00 64.86 63.74 1wh6 h ILE 39 Cb 0.74 3.09 -0.06 0.00 -0.74 0.00 0.00 36.82 39.85 1wh6 h ILE 39 CO -0.58 0.77 -0.05 0.15 0.00 0.00 0.00 178.15 178.44 1wh6 h PHE 40 N -0.09 -0.12 -0.28 1.37 3.57 -1.19 0.57 116.94 120.77 1wh6 h PHE 40 Ca -0.22 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.31 1wh6 h PHE 40 Cb 1.93 0.11 -0.01 0.00 2.79 0.00 0.00 35.95 40.77 1wh6 h PHE 40 CO 0.16 -0.12 0.18 0.78 -2.23 0.00 0.00 178.31 177.08 1wh6 h GLY 41 N 0.04 0.39 0.30 2.40 0.00 -1.31 -0.20 103.07 104.69 1wh6 h GLY 41 Ca 0.17 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.34 1wh6 h GLY 41 CO -0.33 0.15 -0.21 0.83 0.00 0.00 0.00 176.54 176.98 1wh6 h GLU 42 N 0.38 -0.46 0.07 4.80 4.39 -1.22 0.76 114.58 123.29 1wh6 h GLU 42 Ca 0.10 0.03 -0.28 0.00 0.34 0.00 0.00 59.36 59.56 1wh6 h GLU 42 Cb -0.04 0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.70 1wh6 h GLU 42 CO -0.02 -0.31 -1.41 0.87 -1.16 0.00 0.00 179.01 176.98 1wh6 h LYS 43 N -0.48 0.14 0.00 2.33 1.57 -0.79 -2.57 116.57 116.77 1wh6 h LYS 43 Ca -0.04 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1wh6 h LYS 43 Cb 0.39 0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1wh6 h LYS 43 CO 0.03 0.99 -0.29 0.28 -0.57 0.00 0.00 179.45 179.88 1wh6 h VAL 44 N 0.04 0.00 0.00 0.50 2.07 -1.22 -3.42 116.25 114.21 1wh6 h VAL 44 Ca -0.18 -0.67 0.00 0.00 0.82 0.00 0.00 66.70 66.67 1wh6 h VAL 44 Cb 1.95 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.72 1wh6 h VAL 44 CO 0.14 0.00 0.00 0.18 0.02 0.00 0.00 177.57 177.91 1wh6 n LEU 45 N -3.83 0.54 -2.34 2.57 4.77 -0.92 -4.91 117.00 112.87 1wh6 n LEU 45 Ca -0.04 0.55 -0.17 0.00 -0.03 0.00 0.00 56.01 56.32 1wh6 n LEU 45 Cb 0.15 -0.38 0.03 0.00 -2.33 0.00 0.00 43.42 40.88 1wh6 n LEU 45 CO 0.06 -0.13 -0.01 0.61 -1.33 0.00 0.00 177.39 176.59 1wh6 n GLY 46 N 1.33 -0.24 3.17 -0.72 0.00 0.14 -4.76 105.19 104.11 1wh6 n GLY 46 Ca 0.06 -0.09 -0.18 0.00 0.00 0.00 0.00 46.02 45.82 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 -5.21 2.29 0.66 0.99 1.43 -0.48 -4.99 118.68 113.38 1wh6 s LEU 47 Ca 0.22 -0.63 -0.15 0.00 -1.03 0.00 0.00 54.13 52.54 1wh6 s LEU 47 Cb -0.10 -0.47 0.00 0.00 0.03 0.00 0.00 46.19 45.65 1wh6 s LEU 47 CO 0.28 -0.10 1.13 -0.44 0.23 0.00 0.00 176.35 177.44 1wh6 s SER 48 N -1.81 5.01 0.20 2.29 0.01 -1.26 -2.68 113.70 115.45 1wh6 s SER 48 Ca -0.02 2.07 -0.10 0.00 1.31 0.00 0.00 55.95 59.21 1wh6 s SER 48 Cb -0.09 -2.56 0.23 0.00 0.21 0.00 0.00 66.02 63.81 1wh6 s SER 48 CO 0.02 -1.70 1.77 -0.61 0.41 0.00 0.00 173.24 173.13 1wh6 h GLN 49 N 0.06 0.51 0.28 12.44 -0.00 -1.94 -0.70 115.11 125.76 1wh6 h GLN 49 Ca -0.47 -0.03 -0.01 0.00 -0.00 0.00 0.00 58.65 58.13 1wh6 h GLN 49 Cb 1.26 -0.11 0.00 0.00 0.00 0.00 0.00 27.48 28.62 1wh6 h GLN 49 CO 0.54 0.33 -0.14 0.78 0.00 0.00 0.00 178.83 180.34 1wh6 h GLY 50 N 0.52 -0.39 0.98 2.39 0.00 -1.98 -2.19 103.07 102.40 1wh6 h GLY 50 Ca 0.29 0.15 -0.00 0.00 0.00 0.00 0.00 47.33 47.76 1wh6 h GLY 50 CO -0.23 -0.14 0.27 1.76 0.00 0.00 0.00 176.54 178.20 1wh6 h SER 51 N -0.46 0.56 -0.32 0.19 0.02 -1.83 -0.57 113.55 111.14 1wh6 h SER 51 Ca -0.04 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 1wh6 h SER 51 Cb 0.35 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.73 1wh6 h SER 51 CO 0.06 0.46 0.21 1.62 -1.14 0.00 0.00 176.83 178.04 1wh6 h VAL 52 N 0.61 1.09 -0.21 2.27 3.04 -1.16 -1.87 116.25 120.02 1wh6 h VAL 52 Ca 0.16 -0.18 -0.02 0.00 -1.01 0.00 0.00 66.70 65.65 1wh6 h VAL 52 Cb 0.01 0.62 -0.01 0.00 -2.01 0.00 0.00 31.29 29.90 1wh6 h VAL 52 CO -0.03 0.09 0.04 -1.28 -1.01 0.00 0.00 177.57 175.38 1wh6 h SER 53 N 0.44 0.33 -0.84 3.17 0.87 -0.51 -2.06 113.55 114.94 1wh6 h SER 53 Ca 0.12 -0.25 0.06 0.00 -1.23 0.00 0.00 61.79 60.49 1wh6 h SER 53 Cb -0.04 -0.09 -0.05 0.00 -0.44 0.00 0.00 62.40 61.78 1wh6 h SER 53 CO -0.02 0.49 0.55 0.44 -0.53 0.00 0.00 176.83 177.76 1wh6 h ASP 54 N 0.15 0.83 0.36 6.23 3.32 -0.40 0.17 116.42 127.09 1wh6 h ASP 54 Ca 0.06 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.10 1wh6 h ASP 54 Cb 0.30 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.68 1wh6 h ASP 54 CO 0.00 0.54 -0.22 0.24 -1.72 0.00 0.00 179.24 178.08 1wh6 h MET 55 N 0.95 -0.53 -0.28 3.56 2.86 -1.20 0.13 114.93 120.43 1wh6 h MET 55 Ca 0.36 0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.98 1wh6 h MET 55 Cb 0.19 0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.96 1wh6 h MET 55 CO -0.13 -0.35 -0.08 -0.07 1.06 0.00 0.00 176.91 177.34 1wh6 h LEU 56 N -0.55 0.42 0.17 1.22 3.38 -0.96 -1.32 115.31 117.67 1wh6 h LEU 56 Ca -0.05 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1wh6 h LEU 56 Cb 0.44 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1wh6 h LEU 56 CO 0.05 0.55 -0.08 -1.28 0.09 0.00 0.00 178.44 177.77 1wh6 h SER 57 N 0.42 -0.19 -2.43 -0.43 0.87 -0.72 -3.42 113.55 107.66 1wh6 h SER 57 Ca 0.08 -0.34 -0.59 0.00 -1.23 0.00 0.00 61.79 59.72 1wh6 h SER 57 Cb 0.40 0.05 -0.39 0.00 -0.44 0.00 0.00 62.40 62.03 1wh6 h SER 57 CO 0.02 0.30 -0.94 -2.11 -0.53 0.00 0.00 176.83 173.58 1wh6 n ARG 58 N -4.96 0.42 -0.62 2.24 -4.01 0.03 -5.07 116.66 104.68 1wh6 n ARG 58 Ca -0.08 -3.34 -0.28 0.00 -1.04 0.00 0.00 57.85 53.10 1wh6 n ARG 58 Cb 0.26 -1.72 0.25 0.00 -3.04 0.00 0.00 32.46 28.20 1wh6 n ARG 58 CO 0.00 0.00 0.00 -2.14 -3.04 0.00 0.00 177.63 172.45 1wh6 s PRO 59 N -0.20 -0.83 0.20 2.89 0.02 -0.51 -4.49 135.00 132.09 1wh6 s PRO 59 Ca 0.32 0.78 0.09 0.00 0.02 0.00 0.00 61.00 62.21 1wh6 s PRO 59 Cb 0.04 -1.57 -0.04 0.00 0.02 0.00 0.00 34.50 32.95 1wh6 s PRO 59 CO -0.19 -3.65 -0.04 0.15 -0.33 0.00 0.00 177.00 172.94 1wh6 s LYS 60 N -4.52 2.23 0.75 5.54 1.02 -1.26 -5.06 119.74 118.43 1wh6 s LYS 60 Ca 0.68 -1.25 -0.13 0.00 0.02 0.00 0.00 55.97 55.29 1wh6 s LYS 60 Cb -0.24 -2.23 0.05 0.00 -0.52 0.00 0.00 37.83 34.89 1wh6 s LYS 60 CO 0.64 0.42 1.12 -1.25 -0.92 0.00 0.00 175.35 175.37 1wh6 s PRO 61 N -3.09 2.25 0.24 -1.68 0.04 -1.26 -4.76 135.00 126.74 1wh6 s PRO 61 Ca 0.27 1.40 -0.05 0.00 0.04 0.00 0.00 61.00 62.66 1wh6 s PRO 61 Cb -0.08 -1.88 0.37 0.00 0.04 0.00 0.00 34.50 32.95 1wh6 s PRO 61 CO 0.17 -1.68 1.80 2.35 0.04 0.00 0.00 177.00 179.69 1wh6 h TRP 62 N -0.69 0.79 0.00 0.56 2.91 -1.93 0.30 115.95 117.89 1wh6 h TRP 62 Ca -0.45 0.03 0.00 0.00 1.13 0.00 0.00 58.89 59.60 1wh6 h TRP 62 Cb 1.25 -0.24 0.00 0.00 -0.51 0.00 0.00 29.16 29.67 1wh6 h TRP 62 CO 0.54 0.31 0.06 0.77 -1.03 0.00 0.00 178.44 179.09 1wh6 h SER 63 N 0.73 0.00 0.03 2.65 0.02 -1.92 -0.92 113.55 114.14 1wh6 h SER 63 Ca 0.38 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.33 1wh6 h SER 63 Cb 0.36 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.90 1wh6 h SER 63 CO -0.25 0.00 -1.72 0.29 -1.14 0.00 0.00 176.83 174.01 1wh6 n LYS 64 N -2.33 0.50 -2.95 3.45 4.76 0.07 -4.93 118.16 116.73 1wh6 n LYS 64 Ca -0.02 -0.14 -0.40 0.00 -2.87 0.00 0.00 58.31 54.89 1wh6 n LYS 64 Cb 0.10 -1.52 -0.06 0.00 -1.84 0.00 0.00 35.03 31.71 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 -4.18 4.56 0.51 -0.35 1.43 -0.35 -5.00 118.68 115.30 1wh6 s LEU 65 Ca -0.04 1.63 0.07 0.00 -1.03 0.00 0.00 54.13 54.76 1wh6 s LEU 65 Cb 0.14 -3.32 0.04 0.00 0.03 0.00 0.00 46.19 43.09 1wh6 s LEU 65 CO 0.90 0.15 0.70 0.42 0.23 0.00 0.00 176.35 178.74 1wh6 s THR 66 N -0.83 2.64 0.32 5.49 -4.23 -1.26 -4.82 115.64 112.95 1wh6 s THR 66 Ca 0.37 -0.91 0.10 0.00 -1.18 0.00 0.00 61.69 60.08 1wh6 s THR 66 Cb -0.23 -2.73 0.32 0.00 1.34 0.00 0.00 72.50 71.19 1wh6 s THR 66 CO 0.26 0.00 1.69 1.56 -0.54 0.00 0.00 174.62 177.59 1wh6 h GLN 67 N 0.32 0.39 0.00 3.99 4.20 -1.98 0.38 115.11 122.41 1wh6 h GLN 67 Ca -0.37 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.29 1wh6 h GLN 67 Cb 1.28 -0.09 -0.00 0.00 0.30 0.00 0.00 27.48 28.97 1wh6 h GLN 67 CO 0.45 0.26 -0.44 -0.22 -0.67 0.00 0.00 178.83 178.21 1wh6 h LYS 68 N 0.40 0.00 0.00 1.46 3.64 -2.01 -2.24 116.57 117.83 1wh6 h LYS 68 Ca 0.66 0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 59.95 1wh6 h LYS 68 Cb 1.39 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.20 1wh6 h LYS 68 CO -0.56 0.07 -0.47 0.78 -2.27 0.00 0.00 179.45 177.00 1wh6 h GLY 69 N 3.93 0.00 1.93 5.01 0.00 -1.31 -3.33 103.07 109.31 1wh6 h GLY 69 Ca -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.10 1wh6 h GLY 69 CO 0.01 0.00 -1.02 3.21 0.00 0.00 0.00 176.54 178.74 1wh6 h ARG 70 N 0.00 0.05 -0.88 4.80 3.08 -0.08 -3.39 114.38 117.97 1wh6 h ARG 70 Ca -0.00 -0.08 0.09 0.00 0.07 0.00 0.00 59.98 60.05 1wh6 h ARG 70 Cb 1.14 0.03 -0.11 0.00 0.08 0.00 0.00 29.97 31.11 1wh6 h ARG 70 CO 0.06 1.02 -0.49 0.39 -1.07 0.00 0.00 179.97 179.87 1wh6 n GLU 71 N -3.41 -0.36 0.06 0.04 -0.58 -0.87 -0.57 120.64 114.95 1wh6 n GLU 71 Ca -0.02 1.33 -0.07 0.00 -0.42 0.00 0.00 57.16 57.99 1wh6 n GLU 71 Cb 0.93 -1.95 0.10 0.00 -0.57 0.00 0.00 31.44 29.95 1wh6 n GLU 71 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1wh6 h PRO 72 N 0.00 0.34 -0.61 3.49 0.13 -1.82 -2.47 132.00 131.05 1wh6 h PRO 72 Ca 0.16 -0.23 -0.05 0.00 -0.87 0.00 0.00 66.00 65.01 1wh6 h PRO 72 Cb 0.38 0.03 -0.03 0.00 0.13 0.00 0.00 31.00 31.51 1wh6 h PRO 72 CO -0.83 0.83 0.19 0.74 -0.23 0.00 0.00 178.00 178.70 1wh6 h PHE 73 N 0.26 0.95 -0.20 1.56 -1.00 -1.38 -0.52 116.94 116.61 1wh6 h PHE 73 Ca -0.00 -0.08 -0.01 0.00 2.81 0.00 0.00 57.97 60.68 1wh6 h PHE 73 Cb 1.10 -0.28 -0.01 0.00 3.61 0.00 0.00 35.95 40.37 1wh6 h PHE 73 CO 0.03 0.77 0.08 0.82 -1.61 0.00 0.00 178.31 178.40 1wh6 h ILE 74 N 0.90 1.17 -0.17 -0.55 2.04 -0.61 -0.93 117.51 119.36 1wh6 h ILE 74 Ca 0.20 -0.51 -0.05 0.00 1.00 0.00 0.00 64.86 65.50 1wh6 h ILE 74 Cb 0.27 1.14 -0.01 0.00 -0.74 0.00 0.00 36.82 37.48 1wh6 h ILE 74 CO -0.01 0.16 -0.11 0.03 0.00 0.00 0.00 178.15 178.22 1wh6 h ARG 75 N 0.16 0.27 -0.01 2.37 3.08 -1.16 -0.10 114.38 118.99 1wh6 h ARG 75 Ca 0.07 -0.06 0.01 0.00 0.07 0.00 0.00 59.98 60.07 1wh6 h ARG 75 Cb 0.19 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.18 1wh6 h ARG 75 CO -0.00 0.39 -0.07 0.52 -1.07 0.00 0.00 179.97 179.74 1wh6 h MET 76 N 0.26 -0.11 -0.55 0.04 2.86 -0.80 0.35 114.93 116.99 1wh6 h MET 76 Ca 0.05 0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.68 1wh6 h MET 76 Cb 0.36 0.02 -0.03 0.00 0.06 0.00 0.00 31.60 32.02 1wh6 h MET 76 CO 0.02 -0.07 0.25 1.96 1.06 0.00 0.00 176.91 180.13 1wh6 h GLN 77 N -0.11 0.78 0.27 1.72 4.20 -0.02 -2.10 115.11 119.84 1wh6 h GLN 77 Ca 0.03 -0.10 -0.01 0.00 0.06 0.00 0.00 58.65 58.63 1wh6 h GLN 77 Cb 0.15 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.79 1wh6 h GLN 77 CO -0.08 0.62 -0.13 -0.07 -0.67 0.00 0.00 178.83 178.50 1wh6 h LEU 78 N 0.77 -0.31 -1.74 1.46 3.38 -1.03 -3.34 115.31 114.51 1wh6 h LEU 78 Ca 0.19 0.01 0.33 0.00 0.09 0.00 0.00 57.88 58.50 1wh6 h LEU 78 Cb 0.11 0.08 -0.07 0.00 0.09 0.00 0.00 40.66 40.87 1wh6 h LEU 78 CO -0.02 0.15 0.80 -0.25 0.09 0.00 0.00 178.44 179.21 1wh6 h TRP 79 N -1.10 0.26 -0.37 1.13 7.01 -0.83 0.29 115.95 122.34 1wh6 h TRP 79 Ca -0.04 0.01 0.04 0.00 2.11 0.00 0.00 58.89 61.01 1wh6 h TRP 79 Cb 0.28 -0.07 -0.06 0.00 -2.10 0.00 0.00 29.16 27.21 1wh6 h TRP 79 CO 0.00 0.01 -0.35 -0.07 -2.79 0.00 0.00 178.44 175.24 1wh6 h LEU 80 N 0.14 -1.21 0.05 0.65 3.38 -1.50 -0.55 115.31 116.27 1wh6 h LEU 80 Ca 0.60 0.17 -0.37 0.00 0.09 0.00 0.00 57.88 58.37 1wh6 h LEU 80 Cb 2.06 0.51 -0.05 0.00 0.09 0.00 0.00 40.66 43.27 1wh6 h LEU 80 CO -0.14 -0.21 -2.21 -1.20 0.09 0.00 0.00 178.44 174.77 1wh6 n SER 81 N -4.35 1.80 -0.15 -0.43 7.64 -0.32 -4.48 113.62 113.32 1wh6 n SER 81 Ca -0.01 0.06 -0.10 0.00 1.01 0.00 0.00 58.87 59.83 1wh6 n SER 81 Cb 0.19 -0.46 0.03 0.00 -1.01 0.00 0.00 64.21 62.96 1wh6 n SER 81 CO 0.00 0.00 0.00 -0.78 -3.01 0.00 0.00 175.04 171.25 1wh6 h ASP 82 N 0.03 0.97 -0.27 6.43 3.58 -0.58 -3.47 116.42 123.11 1wh6 h ASP 82 Ca -0.49 -0.35 -0.08 0.00 0.42 0.00 0.00 57.03 56.53 1wh6 h ASP 82 Cb 1.99 -0.27 -0.03 0.00 1.72 0.00 0.00 39.33 42.74 1wh6 h ASP 82 CO 0.01 1.13 -0.08 0.00 -2.88 0.00 0.00 179.24 177.42 1wh6 n GLN 83 N -4.12 -1.86 -3.15 0.28 6.02 -0.22 -3.95 117.38 110.39 1wh6 n GLN 83 Ca 0.01 0.56 -0.08 0.00 -0.01 0.00 0.00 57.00 57.48 1wh6 n GLN 83 Cb 0.44 -4.77 0.01 0.00 1.02 0.00 0.00 30.24 26.94 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 -0.51 -4.38 -2.67 1.08 4.32 -1.26 -4.83 117.00 108.76 1wh6 n LEU 84 Ca -0.04 0.49 -0.18 0.00 -0.02 0.00 0.00 56.01 56.25 1wh6 n LEU 84 Cb 0.45 -1.99 -0.07 0.00 -1.62 0.00 0.00 43.42 40.19 1wh6 n LEU 84 CO 0.06 -1.52 2.03 0.61 -1.22 0.00 0.00 177.39 177.35 1wh6 n GLY 85 N 0.83 3.00 0.40 -0.72 0.00 -1.25 -4.51 105.19 102.93 1wh6 n GLY 85 Ca -0.01 -0.99 -0.15 0.00 0.00 0.00 0.00 46.02 44.86 1wh6 n GLY 85 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1wh6 h GLN 86 N 4.77 -0.94 -0.70 1.61 7.50 -1.96 -3.47 115.11 121.93 1wh6 h GLN 86 Ca 0.39 0.06 0.08 0.00 0.50 0.00 0.00 58.65 59.68 1wh6 h GLN 86 Cb 0.67 0.21 -0.20 0.00 0.05 0.00 0.00 27.48 28.22 1wh6 h GLN 86 CO 0.92 -0.62 -0.26 0.00 -1.50 0.00 0.00 178.83 177.38 1wh6 s ALA 87 N -5.08 -3.09 -0.15 3.87 0.00 -1.26 -5.14 121.76 110.89 1wh6 s ALA 87 Ca -0.15 1.02 -0.15 0.00 0.00 0.00 0.00 51.96 52.69 1wh6 s ALA 87 Cb 0.02 -2.71 0.04 0.00 0.00 0.00 0.00 23.12 20.46 1wh6 s ALA 87 CO 0.45 -2.05 0.42 0.54 0.00 0.00 0.00 175.76 175.12 1wh6 s VAL 88 N 2.60 0.00 0.00 0.00 0.11 -1.26 -5.14 120.40 116.71 1wh6 s VAL 88 Ca 0.17 -0.02 0.00 0.00 -2.93 0.00 0.00 61.98 59.20 1wh6 s VAL 88 Cb -0.05 -0.60 0.00 0.00 -1.53 0.00 0.00 36.38 34.20 1wh6 s VAL 88 CO -0.21 -0.01 0.00 0.61 -3.33 0.00 0.00 175.10 172.16 1wh6 n GLY 89 N 2.76 4.18 3.58 6.54 0.00 -1.26 -5.05 105.19 115.94 1wh6 n GLY 89 Ca -0.14 -0.95 -0.41 0.00 0.00 0.00 0.00 46.02 44.53 1wh6 n GLY 89 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wh6 s GLN 90 N -4.77 3.15 0.10 1.61 -0.44 -1.26 -4.96 119.66 113.09 1wh6 s GLN 90 Ca 0.00 0.80 0.00 0.00 -2.50 0.00 0.00 55.36 53.66 1wh6 s GLN 90 Cb 0.00 -4.21 -0.04 0.00 -1.64 0.00 0.00 33.01 27.12 1wh6 s GLN 90 CO 0.00 -2.11 -0.01 1.14 0.50 0.00 0.00 175.29 174.81 1wh6 s GLN 91 N 5.92 0.83 -1.32 1.67 -2.07 -1.26 -5.08 119.66 118.36 1wh6 s GLN 91 Ca 0.65 -1.36 -0.16 0.00 -1.82 0.00 0.00 55.36 52.66 1wh6 s GLN 91 Cb -0.15 0.02 0.08 0.00 -1.09 0.00 0.00 33.01 31.87 1wh6 s GLN 91 CO 0.27 -0.12 1.79 -0.35 -1.32 0.00 0.00 175.29 175.56 1wh6 n PRO 92 N -0.04 3.18 -1.67 9.60 -0.04 -1.26 -4.98 135.00 139.78 1wh6 n PRO 92 Ca -0.10 -3.24 -0.31 0.00 -0.04 0.00 0.00 63.50 59.80 1wh6 n PRO 92 Cb 0.62 -3.39 0.04 0.00 -0.04 0.00 0.00 33.50 30.73 1wh6 n PRO 92 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1wh6 s GLY 93 N 3.76 1.66 -1.38 0.55 0.00 -1.26 -4.96 107.32 105.69 1wh6 s GLY 93 Ca 0.51 0.03 -0.11 0.00 0.00 0.00 0.00 44.72 45.14 1wh6 s GLY 93 CO 0.04 0.32 2.09 0.00 0.00 0.00 0.00 173.10 175.55 1wh6 n ALA 94 N -3.00 5.56 -1.93 3.20 0.00 -1.26 -4.95 120.51 118.13 1wh6 n ALA 94 Ca 0.07 -4.08 -0.42 0.00 0.00 0.00 0.00 53.44 49.00 1wh6 n ALA 94 Cb 0.54 -3.25 -0.03 0.00 0.00 0.00 0.00 19.45 16.71 1wh6 n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wh6 s SER 95 N 1.97 6.50 0.91 0.00 0.15 -1.26 -4.97 113.70 116.99 1wh6 s SER 95 Ca 0.44 2.20 -0.11 0.00 0.70 0.00 0.00 55.95 59.18 1wh6 s SER 95 Cb 0.12 -2.53 0.14 0.00 -1.71 0.00 0.00 66.02 62.04 1wh6 s SER 95 CO -0.04 -1.07 1.09 -0.94 1.20 0.00 0.00 173.24 173.47 1wh6 s SER 96 N 4.04 3.29 0.90 5.45 1.04 -1.26 -5.07 113.70 122.08 1wh6 s SER 96 Ca 0.78 1.63 0.00 0.00 0.48 0.00 0.00 55.95 58.83 1wh6 s SER 96 Cb -0.34 -2.28 0.00 0.00 0.10 0.00 0.00 66.02 63.50 1wh6 s SER 96 CO 0.32 -2.77 0.00 0.61 0.98 0.00 0.00 173.24 172.38 1wh6 n GLY 97 N -0.78 -0.97 3.59 7.32 0.00 -1.26 -5.07 105.19 108.03 1wh6 n GLY 97 Ca 0.07 -1.69 -0.29 0.00 0.00 0.00 0.00 46.02 44.12 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 -2.78 -0.10 0.00 1.61 0.04 -1.26 -5.01 135.00 127.51 1wh6 s PRO 98 Ca 0.00 0.78 0.00 0.00 0.04 0.00 0.00 61.00 61.82 1wh6 s PRO 98 Cb 0.00 -1.65 0.00 0.00 0.04 0.00 0.00 34.50 32.89 1wh6 s PRO 98 CO 0.00 -3.15 0.57 -1.13 0.04 0.00 0.00 177.00 173.33 1wh6 n SER 99 N -4.51 0.51 -3.85 6.66 3.41 -1.26 -5.06 113.62 109.52 1wh6 n SER 99 Ca 0.05 -1.24 -0.09 0.00 -0.26 0.00 0.00 58.87 57.33 1wh6 n SER 99 Cb 0.55 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.45 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 -0.24 -0.14 0.00 4.04 0.01 -1.26 -5.36 113.70 110.75 1wh6 s SER 100 Ca 0.00 -0.68 0.00 0.00 1.31 0.00 0.00 55.95 56.58 1wh6 s SER 100 Cb 0.00 0.54 0.00 0.00 0.21 0.00 0.00 66.02 66.77 1wh6 s SER 100 CO 0.00 -1.03 0.00 0.61 0.41 0.00 0.00 173.24 173.23