#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 -6.43 -0.15 1.61 7.64 -1.26 -4.89 113.62 110.14 1wh6 n SER 2 Ca 0.00 0.88 0.00 0.00 1.01 0.00 0.00 58.87 60.76 1wh6 n SER 2 Cb 0.00 -2.52 0.00 0.00 -1.01 0.00 0.00 64.21 60.68 1wh6 n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1wh6 n SER 3 N -3.96 0.00 -3.50 6.43 2.88 -1.26 -4.96 113.62 109.26 1wh6 n SER 3 Ca 0.01 0.00 -0.22 0.00 -1.33 0.00 0.00 58.87 57.33 1wh6 n SER 3 Cb 0.37 0.00 0.15 0.00 -0.75 0.00 0.00 64.21 63.98 1wh6 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh6 n GLY 4 N 0.24 -1.21 1.77 0.46 0.00 -1.26 -5.05 105.19 100.14 1wh6 n GLY 4 Ca 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.29 1wh6 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wh6 n SER 5 N -3.58 0.00 -2.23 1.61 7.64 -1.26 -5.12 113.62 110.68 1wh6 n SER 5 Ca 0.13 0.00 -0.05 0.00 1.01 0.00 0.00 58.87 59.96 1wh6 n SER 5 Cb 0.44 0.34 0.02 0.00 -1.01 0.00 0.00 64.21 64.01 1wh6 n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wh6 n SER 6 N -2.33 -4.06 -1.36 6.43 7.64 -1.26 -5.11 113.62 113.57 1wh6 n SER 6 Ca 0.00 -0.25 0.00 0.00 1.01 0.00 0.00 58.87 59.63 1wh6 n SER 6 Cb 0.00 -2.56 0.00 0.00 -1.01 0.00 0.00 64.21 60.64 1wh6 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wh6 n GLY 7 N -1.37 3.15 3.69 0.23 0.00 -1.26 -5.11 105.19 104.52 1wh6 n GLY 7 Ca -0.02 -2.12 -0.11 0.00 0.00 0.00 0.00 46.02 43.77 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 -0.44 1.03 -0.32 1.61 6.02 -1.26 -4.98 117.38 119.04 1wh6 n GLN 8 Ca 0.00 -2.41 0.30 0.00 -0.01 0.00 0.00 57.00 54.88 1wh6 n GLN 8 Cb 0.00 2.79 0.66 0.00 1.02 0.00 0.00 30.24 34.70 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 2.01 0.27 0.17 1.08 -0.00 -1.98 -0.91 116.97 117.61 1wh6 h TYR 9 Ca -0.32 0.01 0.01 0.00 0.00 0.00 0.00 58.73 58.42 1wh6 h TYR 9 Cb 1.24 -0.08 -0.02 0.00 0.00 0.00 0.00 36.73 37.87 1wh6 h TYR 9 CO 0.00 0.01 -0.19 1.49 -0.00 0.00 0.00 178.16 179.48 1wh6 h GLU 10 N 0.15 -0.38 -0.18 0.10 4.81 -2.00 -0.28 114.58 116.81 1wh6 h GLU 10 Ca 0.58 0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.85 1wh6 h GLU 10 Cb 1.98 0.09 -0.02 0.00 0.63 0.00 0.00 28.75 31.43 1wh6 h GLU 10 CO -0.13 -0.25 0.08 1.25 -0.73 0.00 0.00 179.01 179.22 1wh6 h LEU 11 N -0.40 0.11 -1.54 1.64 6.46 -1.58 -2.88 115.31 117.12 1wh6 h LEU 11 Ca 0.01 0.01 -0.04 0.00 -0.12 0.00 0.00 57.88 57.74 1wh6 h LEU 11 Cb 0.38 -0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 40.29 1wh6 h LEU 11 CO -0.06 0.09 -0.10 1.88 -0.62 0.00 0.00 178.44 179.63 1wh6 h TYR 12 N 0.17 0.18 -0.41 1.25 0.05 -1.05 -0.56 116.97 116.61 1wh6 h TYR 12 Ca 0.07 -0.01 0.04 0.00 0.05 0.00 0.00 58.73 58.88 1wh6 h TYR 12 Cb 0.03 -0.05 -0.02 0.00 1.01 0.00 0.00 36.73 37.69 1wh6 h TYR 12 CO -0.10 0.28 0.27 1.98 -1.05 0.00 0.00 178.16 179.54 1wh6 h MET 13 N 0.17 0.38 0.00 4.88 4.05 -0.83 -3.29 114.93 120.29 1wh6 h MET 13 Ca 0.04 -0.02 -0.06 0.00 -0.28 0.00 0.00 59.70 59.37 1wh6 h MET 13 Cb 0.29 -0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 30.99 1wh6 h MET 13 CO 0.02 0.25 -0.54 1.88 0.23 0.00 0.00 176.91 178.74 1wh6 h TYR 14 N 0.39 0.00 -0.28 1.39 0.05 -1.15 -3.48 116.97 113.89 1wh6 h TYR 14 Ca 0.17 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.95 1wh6 h TYR 14 Cb 0.19 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.93 1wh6 h TYR 14 CO -0.00 0.56 0.00 -2.13 -1.05 0.00 0.00 178.16 175.54 1wh6 n ARG 15 N -4.60 2.21 -4.12 4.88 0.00 -0.94 -5.11 116.66 108.99 1wh6 n ARG 15 Ca -0.13 0.00 -0.10 0.00 -0.00 0.00 0.00 57.85 57.62 1wh6 n ARG 15 Cb 0.36 0.00 -0.09 0.00 0.00 0.00 0.00 32.46 32.72 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 0.00 1.06 0.00 -0.14 -1.05 -1.26 -4.96 118.70 112.35 1wh6 s GLU 16 Ca 0.00 -1.43 0.05 0.00 -0.15 0.00 0.00 54.97 53.44 1wh6 s GLU 16 Cb 0.00 0.28 -0.01 0.00 -0.44 0.00 0.00 34.13 33.96 1wh6 s GLU 16 CO 0.00 -0.34 -0.15 0.54 0.95 0.00 0.00 175.26 176.26 1wh6 s VAL 17 N -4.06 1.19 -0.28 1.83 0.11 -1.26 -5.10 120.40 112.83 1wh6 s VAL 17 Ca 0.26 -0.75 -0.29 0.00 -2.93 0.00 0.00 61.98 58.27 1wh6 s VAL 17 Cb 0.06 -1.02 -0.02 0.00 -1.53 0.00 0.00 36.38 33.88 1wh6 s VAL 17 CO 0.04 0.25 1.65 -0.62 -3.33 0.00 0.00 175.10 173.09 1wh6 s ASP 18 N -0.58 6.22 0.30 3.54 -1.08 -1.26 -4.59 116.67 119.22 1wh6 s ASP 18 Ca 0.05 1.41 0.25 0.00 -0.52 0.00 0.00 52.55 53.74 1wh6 s ASP 18 Cb -0.06 -2.53 0.74 0.00 -1.46 0.00 0.00 42.92 39.60 1wh6 s ASP 18 CO -0.00 -1.43 1.74 0.71 0.52 0.00 0.00 175.17 176.71 1wh6 h THR 19 N 6.41 0.00 -0.05 1.71 1.35 -1.98 -1.29 112.91 119.05 1wh6 h THR 19 Ca -0.33 -0.60 -0.06 0.00 -0.55 0.00 0.00 66.41 64.87 1wh6 h THR 19 Cb 1.15 1.56 0.00 0.00 -1.73 0.00 0.00 68.15 69.14 1wh6 h THR 19 CO 1.02 0.00 -0.21 -0.07 -0.25 0.00 0.00 175.52 176.01 1wh6 h LEU 20 N 0.00 0.27 -1.07 3.87 -0.00 -1.92 -2.84 115.31 113.62 1wh6 h LEU 20 Ca 0.00 -0.65 -0.05 0.00 -0.00 0.00 0.00 57.88 57.18 1wh6 h LEU 20 Cb 0.75 -0.08 -0.02 0.00 -0.00 0.00 0.00 40.66 41.31 1wh6 h LEU 20 CO 0.00 0.87 0.06 -0.08 -0.00 0.00 0.00 178.44 179.30 1wh6 h GLU 21 N -0.31 0.72 0.69 1.13 4.81 -1.95 -1.53 114.58 118.14 1wh6 h GLU 21 Ca -0.01 -0.16 -0.03 0.00 -0.13 0.00 0.00 59.36 59.03 1wh6 h GLU 21 Cb 0.86 -0.10 0.01 0.00 0.63 0.00 0.00 28.75 30.15 1wh6 h GLU 21 CO 0.04 0.69 -0.33 1.25 -0.73 0.00 0.00 179.01 179.94 1wh6 h LEU 22 N 0.69 -0.78 -1.48 1.64 5.85 -1.30 -0.94 115.31 118.99 1wh6 h LEU 22 Ca 0.15 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 1wh6 h LEU 22 Cb 0.34 0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 1wh6 h LEU 22 CO 0.01 -0.54 0.22 0.71 -0.34 0.00 0.00 178.44 178.50 1wh6 h THR 23 N -0.96 1.13 0.01 1.05 1.35 -1.38 -1.51 112.91 112.60 1wh6 h THR 23 Ca -0.09 -0.35 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 1wh6 h THR 23 Cb 0.72 0.58 -0.01 0.00 -1.73 0.00 0.00 68.15 67.71 1wh6 h THR 23 CO 0.15 0.15 -0.08 0.03 -0.25 0.00 0.00 175.52 175.52 1wh6 h ARG 24 N 0.57 -0.10 -0.73 4.72 -0.00 -1.04 -0.85 114.38 116.94 1wh6 h ARG 24 Ca 0.15 0.01 0.09 0.00 -0.50 0.00 0.00 59.98 59.72 1wh6 h ARG 24 Cb 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 29.97 29.98 1wh6 h ARG 24 CO -0.02 -0.07 0.48 1.96 0.00 0.00 0.00 179.97 182.32 1wh6 h GLN 25 N -0.11 0.64 0.97 0.04 1.08 -0.82 -0.64 115.11 116.27 1wh6 h GLN 25 Ca 0.00 -0.04 -0.05 0.00 -1.45 0.00 0.00 58.65 57.11 1wh6 h GLN 25 Cb 0.11 -0.14 0.01 0.00 -0.05 0.00 0.00 27.48 27.41 1wh6 h GLN 25 CO -0.05 0.42 -0.47 0.28 -0.95 0.00 0.00 178.83 178.07 1wh6 h VAL 26 N 0.66 0.05 -0.57 -0.54 2.07 -1.22 -0.99 116.25 115.71 1wh6 h VAL 26 Ca 0.33 -0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.92 1wh6 h VAL 26 Cb 0.42 0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 1wh6 h VAL 26 CO -0.12 0.00 0.38 0.11 0.02 0.00 0.00 177.57 177.96 1wh6 h LYS 27 N -1.31 0.48 0.94 1.57 1.57 -0.54 -0.99 116.57 118.29 1wh6 h LYS 27 Ca -0.13 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.57 1wh6 h LYS 27 Cb 1.00 -0.11 0.01 0.00 0.08 0.00 0.00 32.23 33.21 1wh6 h LYS 27 CO 0.22 0.32 -0.49 0.93 -0.57 0.00 0.00 179.45 179.86 1wh6 h GLU 28 N 0.49 -1.26 -0.17 3.15 4.39 -0.98 -1.76 114.58 118.43 1wh6 h GLU 28 Ca 0.25 0.09 -0.04 0.00 0.34 0.00 0.00 59.36 60.00 1wh6 h GLU 28 Cb 0.35 0.29 -0.01 0.00 -0.10 0.00 0.00 28.75 29.28 1wh6 h GLU 28 CO -0.07 -0.84 -0.06 -0.22 -1.16 0.00 0.00 179.01 176.66 1wh6 h LYS 29 N -1.31 0.26 0.47 2.33 3.64 -0.68 -1.16 116.57 120.12 1wh6 h LYS 29 Ca -0.13 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.18 1wh6 h LYS 29 Cb 1.02 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.80 1wh6 h LYS 29 CO 0.18 0.34 -0.23 -0.07 -2.27 0.00 0.00 179.45 177.41 1wh6 h LEU 30 N 0.25 -0.53 -1.01 5.20 3.38 -1.18 -2.73 115.31 118.69 1wh6 h LEU 30 Ca 0.06 -0.00 0.08 0.00 0.09 0.00 0.00 57.88 58.10 1wh6 h LEU 30 Cb 0.27 0.14 -0.07 0.00 0.09 0.00 0.00 40.66 41.09 1wh6 h LEU 30 CO 0.01 -0.35 0.65 0.00 0.09 0.00 0.00 178.44 178.84 1wh6 h ALA 31 N -0.15 1.43 -0.91 1.53 0.00 -0.82 0.17 119.26 120.51 1wh6 h ALA 31 Ca -0.06 -0.02 0.11 0.00 0.00 0.00 0.00 54.91 54.94 1wh6 h ALA 31 Cb 0.50 -0.29 -0.07 0.00 0.00 0.00 0.00 17.79 17.94 1wh6 h ALA 31 CO 0.11 0.40 0.58 -0.22 0.00 0.00 0.00 179.25 180.12 1wh6 h LYS 32 N 1.14 0.83 0.00 0.00 3.64 -1.12 -2.76 116.57 118.31 1wh6 h LYS 32 Ca 0.45 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.77 1wh6 h LYS 32 Cb 0.23 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1wh6 h LYS 32 CO -0.19 0.55 -0.99 0.09 -2.27 0.00 0.00 179.45 176.64 1wh6 n ASN 33 N -4.55 0.89 0.00 4.20 5.03 -0.28 -4.98 115.26 115.56 1wh6 n ASN 33 Ca 0.16 -0.85 0.00 0.00 0.87 0.00 0.00 54.58 54.77 1wh6 n ASN 33 Cb 0.35 0.95 0.00 0.00 -1.02 0.00 0.00 39.78 40.06 1wh6 n ASN 33 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1wh6 n GLY 34 N 1.49 0.62 3.73 7.41 0.00 0.43 -5.00 105.19 113.87 1wh6 n GLY 34 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.60 2.64 0.19 -0.61 1.01 -1.08 -4.99 121.20 115.77 1wh6 s ILE 35 Ca 0.00 0.50 -0.30 0.00 0.00 0.00 0.00 60.65 60.85 1wh6 s ILE 35 Cb 0.00 -3.32 -0.08 0.00 0.01 0.00 0.00 42.46 39.07 1wh6 s ILE 35 CO 0.00 0.06 1.02 0.00 0.00 0.00 0.00 174.94 176.02 1wh6 h GLN 37 N 4.75 0.98 0.10 0.00 4.20 -1.98 -1.35 115.11 121.81 1wh6 h GLN 37 Ca -0.44 -0.06 0.02 0.00 0.06 0.00 0.00 58.65 58.22 1wh6 h GLN 37 Cb 1.21 -0.22 -0.05 0.00 0.30 0.00 0.00 27.48 28.72 1wh6 h GLN 37 CO 0.70 0.65 -0.48 0.07 -0.67 0.00 0.00 178.83 179.10 1wh6 h ARG 38 N 1.01 -0.67 -0.37 1.46 0.11 -1.93 -2.30 114.38 111.70 1wh6 h ARG 38 Ca 0.35 0.05 -0.04 0.00 0.10 0.00 0.00 59.98 60.44 1wh6 h ARG 38 Cb 0.11 0.15 -0.01 0.00 1.11 0.00 0.00 29.97 31.33 1wh6 h ARG 38 CO -0.12 -0.45 0.06 0.82 0.10 0.00 0.00 179.97 180.39 1wh6 h ILE 39 N -0.69 1.24 -0.22 0.08 2.04 -1.82 -1.14 117.51 117.00 1wh6 h ILE 39 Ca 0.01 -0.83 0.02 0.00 1.00 0.00 0.00 64.86 65.06 1wh6 h ILE 39 Cb 0.72 1.08 -0.03 0.00 -0.74 0.00 0.00 36.82 37.85 1wh6 h ILE 39 CO -0.28 0.28 -0.13 0.15 0.00 0.00 0.00 178.15 178.17 1wh6 h PHE 40 N 0.44 -0.42 -0.40 1.37 3.57 -1.12 0.25 116.94 120.64 1wh6 h PHE 40 Ca 0.11 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.49 1wh6 h PHE 40 Cb 0.35 0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.29 1wh6 h PHE 40 CO 0.02 -0.08 -0.34 0.78 -2.23 0.00 0.00 178.31 176.47 1wh6 h GLY 41 N -0.00 1.02 1.75 2.40 0.00 -1.27 0.06 103.07 107.03 1wh6 h GLY 41 Ca 0.03 -1.01 0.02 0.00 0.00 0.00 0.00 47.33 46.38 1wh6 h GLY 41 CO -0.20 0.91 0.12 0.83 0.00 0.00 0.00 176.54 178.20 1wh6 h GLU 42 N 0.76 0.15 0.17 4.80 4.39 -0.98 0.94 114.58 124.81 1wh6 h GLU 42 Ca 0.07 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.75 1wh6 h GLU 42 Cb 0.93 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.54 1wh6 h GLU 42 CO 0.09 0.10 -0.08 0.87 -1.16 0.00 0.00 179.01 178.83 1wh6 h LYS 43 N 0.16 -0.22 0.00 2.33 1.79 -0.68 -3.39 116.57 116.56 1wh6 h LYS 43 Ca 0.07 0.01 -0.14 0.00 -2.18 0.00 0.00 60.65 58.42 1wh6 h LYS 43 Cb 0.10 0.05 -0.02 0.00 -1.58 0.00 0.00 32.23 30.78 1wh6 h LYS 43 CO -0.01 -0.14 -0.84 -0.24 -1.08 0.00 0.00 179.45 177.13 1wh6 h VAL 44 N -0.63 0.83 0.00 0.50 3.04 -0.36 -3.35 116.25 116.28 1wh6 h VAL 44 Ca -0.02 -1.91 -0.01 0.00 -1.01 0.00 0.00 66.70 63.74 1wh6 h VAL 44 Cb 0.17 1.86 -0.00 0.00 -2.01 0.00 0.00 31.29 31.31 1wh6 h VAL 44 CO 0.04 0.28 -0.31 -0.07 -1.01 0.00 0.00 177.57 176.50 1wh6 h LEU 45 N -1.00 0.00 0.67 3.16 3.38 -1.50 -3.48 115.31 116.55 1wh6 h LEU 45 Ca -0.21 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.47 1wh6 h LEU 45 Cb 1.03 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.66 1wh6 h LEU 45 CO -0.13 0.06 -0.26 0.61 0.09 0.00 0.00 178.44 178.81 1wh6 n GLY 46 N 1.14 1.42 3.86 0.83 0.00 0.23 -4.91 105.19 107.76 1wh6 n GLY 46 Ca 0.03 -0.15 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 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 -3.23 2.78 1.03 0.99 1.43 -1.25 -4.99 118.68 115.45 1wh6 s LEU 47 Ca 0.00 1.15 -0.15 0.00 -1.03 0.00 0.00 54.13 54.10 1wh6 s LEU 47 Cb 0.00 -3.88 0.21 0.00 0.03 0.00 0.00 46.19 42.55 1wh6 s LEU 47 CO 0.00 -1.56 1.17 -0.55 0.23 0.00 0.00 176.35 175.64 1wh6 s SER 48 N -4.25 2.46 0.01 2.29 0.15 -1.26 -3.96 113.70 109.14 1wh6 s SER 48 Ca 0.59 0.71 -0.05 0.00 0.70 0.00 0.00 55.95 57.91 1wh6 s SER 48 Cb -0.12 -1.06 -0.03 0.00 -1.71 0.00 0.00 66.02 63.10 1wh6 s SER 48 CO 0.52 -3.18 1.07 -0.61 1.20 0.00 0.00 173.24 172.24 1wh6 h GLN 49 N -1.94 -0.16 -0.15 5.44 -0.00 -1.97 -2.94 115.11 113.39 1wh6 h GLN 49 Ca -0.48 0.01 0.04 0.00 -0.00 0.00 0.00 58.65 58.23 1wh6 h GLN 49 Cb 1.30 0.04 -0.01 0.00 0.00 0.00 0.00 27.48 28.81 1wh6 h GLN 49 CO 0.47 -0.11 0.13 0.78 0.00 0.00 0.00 178.83 180.10 1wh6 h GLY 50 N -0.17 0.00 0.52 2.39 0.00 -1.97 -2.34 103.07 101.50 1wh6 h GLY 50 Ca -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 1wh6 h GLY 50 CO 0.03 0.00 -0.44 1.76 0.00 0.00 0.00 176.54 177.89 1wh6 h SER 51 N 0.00 -1.22 -0.69 0.19 0.02 -1.90 0.04 113.55 109.99 1wh6 h SER 51 Ca 0.07 0.11 -0.07 0.00 -0.84 0.00 0.00 61.79 61.06 1wh6 h SER 51 Cb 0.33 0.41 -0.03 0.00 0.14 0.00 0.00 62.40 63.26 1wh6 h SER 51 CO -0.00 -0.59 0.18 0.58 -1.14 0.00 0.00 176.83 175.86 1wh6 h VAL 52 N -0.87 1.26 -0.18 2.27 2.07 -1.36 -2.57 116.25 116.87 1wh6 h VAL 52 Ca -0.04 -0.95 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1wh6 h VAL 52 Cb 0.78 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1wh6 h VAL 52 CO -0.09 0.37 0.12 -1.28 0.02 0.00 0.00 177.57 176.70 1wh6 h SER 53 N 1.05 0.21 1.13 0.57 0.87 -1.00 0.14 113.55 116.52 1wh6 h SER 53 Ca 0.22 -0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 60.71 1wh6 h SER 53 Cb 0.36 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.26 1wh6 h SER 53 CO 0.00 0.17 -0.23 -0.78 -0.53 0.00 0.00 176.83 175.46 1wh6 h ASP 54 N 0.23 0.00 0.70 6.23 3.58 -1.02 -1.05 116.42 125.09 1wh6 h ASP 54 Ca 0.07 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.48 1wh6 h ASP 54 Cb -0.01 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.05 1wh6 h ASP 54 CO -0.01 0.23 -0.35 -0.03 -2.88 0.00 0.00 179.24 176.20 1wh6 h MET 55 N 0.00 -0.92 -0.83 0.28 4.05 -0.91 0.50 114.93 117.10 1wh6 h MET 55 Ca -0.00 0.06 0.06 0.00 -0.28 0.00 0.00 59.70 59.54 1wh6 h MET 55 Cb 0.86 0.21 -0.05 0.00 -0.80 0.00 0.00 31.60 31.82 1wh6 h MET 55 CO 0.03 -0.61 0.54 -0.07 0.23 0.00 0.00 176.91 177.03 1wh6 h LEU 56 N -0.95 0.82 -0.25 3.39 3.38 -0.75 0.23 115.31 121.18 1wh6 h LEU 56 Ca -0.09 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.80 1wh6 h LEU 56 Cb 0.74 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1wh6 h LEU 56 CO 0.15 0.54 -0.13 -1.28 0.09 0.00 0.00 178.44 177.81 1wh6 h SER 57 N 0.94 0.55 -1.91 -0.43 0.87 -1.06 -3.41 113.55 109.09 1wh6 h SER 57 Ca 0.35 -0.41 -0.42 0.00 -1.23 0.00 0.00 61.79 60.07 1wh6 h SER 57 Cb 0.18 -0.15 -0.31 0.00 -0.44 0.00 0.00 62.40 61.68 1wh6 h SER 57 CO -0.12 0.84 -0.78 0.00 -0.53 0.00 0.00 176.83 176.24 1wh6 s ARG 58 N -4.58 0.88 1.15 2.24 1.70 0.15 -5.08 118.95 115.41 1wh6 s ARG 58 Ca -0.13 -1.54 -0.16 0.00 -0.47 0.00 0.00 55.73 53.43 1wh6 s ARG 58 Cb 0.07 -0.89 0.26 0.00 -0.57 0.00 0.00 34.95 33.82 1wh6 s ARG 58 CO 0.78 -1.33 1.07 -1.25 -1.08 0.00 0.00 175.30 173.49 1wh6 s PRO 59 N 0.61 -0.81 0.19 3.89 0.04 0.05 -4.55 135.00 134.41 1wh6 s PRO 59 Ca 0.28 0.30 0.08 0.00 0.04 0.00 0.00 61.00 61.70 1wh6 s PRO 59 Cb -0.02 -1.61 -0.04 0.00 0.04 0.00 0.00 34.50 32.86 1wh6 s PRO 59 CO -0.11 -3.52 -0.00 0.15 0.04 0.00 0.00 177.00 173.56 1wh6 s LYS 60 N -5.05 2.38 0.63 4.56 3.01 -1.26 -5.04 119.74 118.96 1wh6 s LYS 60 Ca 0.68 -1.17 -0.17 0.00 -1.01 0.00 0.00 55.97 54.30 1wh6 s LYS 60 Cb -0.16 -2.32 -0.02 0.00 -1.01 0.00 0.00 37.83 34.33 1wh6 s LYS 60 CO 0.58 0.44 1.18 -1.25 0.51 0.00 0.00 175.35 176.81 1wh6 s PRO 61 N -3.09 2.83 0.19 -1.68 0.04 -1.26 -4.80 135.00 127.22 1wh6 s PRO 61 Ca 0.28 1.71 -0.12 0.00 0.04 0.00 0.00 61.00 62.91 1wh6 s PRO 61 Cb -0.09 -1.92 0.17 0.00 0.04 0.00 0.00 34.50 32.70 1wh6 s PRO 61 CO 0.19 -1.29 1.79 2.35 0.04 0.00 0.00 177.00 180.08 1wh6 h TRP 62 N 0.55 0.53 -0.72 0.56 2.91 -1.93 -0.56 115.95 117.29 1wh6 h TRP 62 Ca -0.49 0.02 0.14 0.00 1.13 0.00 0.00 58.89 59.69 1wh6 h TRP 62 Cb 1.28 -0.16 -0.10 0.00 -0.51 0.00 0.00 29.16 29.68 1wh6 h TRP 62 CO 0.49 0.26 0.23 0.77 -1.03 0.00 0.00 178.44 179.15 1wh6 h SER 63 N 0.55 0.15 0.13 2.65 0.02 -1.94 -2.41 113.55 112.70 1wh6 h SER 63 Ca 0.25 0.12 -0.10 0.00 -0.84 0.00 0.00 61.79 61.21 1wh6 h SER 63 Cb 0.15 0.13 -0.01 0.00 0.14 0.00 0.00 62.40 62.81 1wh6 h SER 63 CO -0.17 0.04 -0.36 0.11 -1.14 0.00 0.00 176.83 175.32 1wh6 h LYS 64 N 0.35 0.32 -7.09 3.45 1.79 -1.47 -3.43 116.57 110.49 1wh6 h LYS 64 Ca 0.40 -0.14 -0.47 0.00 -2.18 0.00 0.00 60.65 58.25 1wh6 h LYS 64 Cb 0.63 -0.01 0.03 0.00 -1.58 0.00 0.00 32.23 31.30 1wh6 h LYS 64 CO -0.44 0.64 0.38 -0.51 -1.08 0.00 0.00 179.45 178.45 1wh6 s LEU 65 N -8.40 3.80 0.50 2.94 1.43 -0.91 -5.03 118.68 113.01 1wh6 s LEU 65 Ca -0.05 1.90 0.05 0.00 -1.03 0.00 0.00 54.13 55.00 1wh6 s LEU 65 Cb 0.13 -4.55 0.00 0.00 0.03 0.00 0.00 46.19 41.80 1wh6 s LEU 65 CO 0.78 -0.82 0.25 0.28 0.23 0.00 0.00 176.35 177.07 1wh6 s THR 66 N -2.06 1.70 0.12 5.49 -1.32 -1.26 -4.89 115.64 113.42 1wh6 s THR 66 Ca 0.66 -1.67 -0.24 0.00 -1.21 0.00 0.00 61.69 59.23 1wh6 s THR 66 Cb -0.16 -2.37 -0.05 0.00 -1.51 0.00 0.00 72.50 68.41 1wh6 s THR 66 CO 0.22 0.00 1.36 0.00 -2.21 0.00 0.00 174.62 173.99 1wh6 n GLN 67 N -1.50 -0.34 0.20 7.08 6.02 -1.26 -0.25 117.38 127.33 1wh6 n GLN 67 Ca -0.06 1.33 0.15 0.00 -0.01 0.00 0.00 57.00 58.41 1wh6 n GLN 67 Cb 0.65 -1.96 0.61 0.00 1.02 0.00 0.00 30.24 30.55 1wh6 n GLN 67 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 1wh6 h LYS 68 N 0.00 0.00 0.00 -1.09 3.11 -2.00 -0.34 116.57 116.24 1wh6 h LYS 68 Ca 0.12 0.00 -0.22 0.00 -2.81 0.00 0.00 60.65 57.75 1wh6 h LYS 68 Cb 0.32 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.51 1wh6 h LYS 68 CO -0.73 0.00 -1.26 0.78 -2.81 0.00 0.00 179.45 175.43 1wh6 h GLY 69 N 2.04 0.00 1.76 5.01 0.00 -1.20 -3.37 103.07 107.31 1wh6 h GLY 69 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.09 1wh6 h GLY 69 CO 0.00 0.00 -1.17 3.21 0.00 0.00 0.00 176.54 178.58 1wh6 h ARG 70 N 0.00 0.06 -0.86 4.80 3.08 0.58 -3.38 114.38 118.66 1wh6 h ARG 70 Ca -0.13 -0.11 0.10 0.00 0.07 0.00 0.00 59.98 59.91 1wh6 h ARG 70 Cb 1.77 0.04 -0.13 0.00 0.08 0.00 0.00 29.97 31.74 1wh6 h ARG 70 CO 0.09 0.98 -0.50 0.93 -1.07 0.00 0.00 179.97 180.40 1wh6 h GLU 71 N 0.02 -0.08 -0.71 0.04 5.08 -1.27 0.15 114.58 117.80 1wh6 h GLU 71 Ca -0.08 0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 1wh6 h GLU 71 Cb 1.85 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 31.09 1wh6 h GLU 71 CO 0.14 -0.05 0.21 -1.00 -1.00 0.00 0.00 179.01 177.31 1wh6 h PRO 72 N -0.08 1.12 -0.02 2.33 0.13 -1.80 -1.73 132.00 131.94 1wh6 h PRO 72 Ca 0.21 -0.25 -0.03 0.00 -0.87 0.00 0.00 66.00 65.06 1wh6 h PRO 72 Cb 0.51 -0.16 -0.01 0.00 0.13 0.00 0.00 31.00 31.47 1wh6 h PRO 72 CO -0.87 0.96 -0.15 0.74 -0.23 0.00 0.00 178.00 178.45 1wh6 h PHE 73 N 1.06 0.03 -0.21 1.56 0.04 -1.45 -1.03 116.94 116.94 1wh6 h PHE 73 Ca 0.23 -0.00 -0.08 0.00 2.80 0.00 0.00 57.97 60.92 1wh6 h PHE 73 Cb 0.32 -0.01 -0.00 0.00 2.20 0.00 0.00 35.95 38.46 1wh6 h PHE 73 CO 0.03 0.18 -0.17 0.82 -0.60 0.00 0.00 178.31 178.56 1wh6 h ILE 74 N 0.03 1.32 -0.42 -0.55 2.04 0.08 -0.32 117.51 119.69 1wh6 h ILE 74 Ca 0.01 -1.32 -0.00 0.00 1.00 0.00 0.00 64.86 64.55 1wh6 h ILE 74 Cb 0.28 1.72 -0.02 0.00 -0.74 0.00 0.00 36.82 38.06 1wh6 h ILE 74 CO 0.02 0.40 0.24 0.03 0.00 0.00 0.00 178.15 178.85 1wh6 h ARG 75 N 0.17 0.57 0.24 2.37 3.08 -1.14 -0.20 114.38 119.46 1wh6 h ARG 75 Ca 0.04 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 1wh6 h ARG 75 Cb 0.71 -0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.64 1wh6 h ARG 75 CO 0.05 0.41 -0.13 1.98 -1.07 0.00 0.00 179.97 181.21 1wh6 h MET 76 N 0.58 -0.33 -0.64 0.04 4.05 -0.92 -1.14 114.93 116.57 1wh6 h MET 76 Ca 0.15 0.02 0.03 0.00 -0.28 0.00 0.00 59.70 59.62 1wh6 h MET 76 Cb -0.01 0.07 -0.04 0.00 -0.80 0.00 0.00 31.60 30.83 1wh6 h MET 76 CO -0.03 -0.22 0.40 1.96 0.23 0.00 0.00 176.91 179.25 1wh6 h GLN 77 N -0.34 0.76 0.49 0.39 4.20 -0.12 -2.54 115.11 117.94 1wh6 h GLN 77 Ca -0.03 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.61 1wh6 h GLN 77 Cb 0.27 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 27.88 1wh6 h GLN 77 CO 0.04 0.50 -0.24 -0.07 -0.67 0.00 0.00 178.83 178.40 1wh6 h LEU 78 N 0.78 -0.56 -1.41 1.46 3.38 -1.12 -3.26 115.31 114.59 1wh6 h LEU 78 Ca 0.25 -0.07 0.40 0.00 0.09 0.00 0.00 57.88 58.55 1wh6 h LEU 78 Cb 0.01 0.14 -0.12 0.00 0.09 0.00 0.00 40.66 40.78 1wh6 h LEU 78 CO -0.10 -0.19 0.82 -0.25 0.09 0.00 0.00 178.44 178.82 1wh6 h TRP 79 N -0.99 0.54 -0.65 1.13 7.01 -0.99 0.30 115.95 122.30 1wh6 h TRP 79 Ca -0.07 0.02 0.13 0.00 2.11 0.00 0.00 58.89 61.09 1wh6 h TRP 79 Cb 0.60 -0.14 -0.12 0.00 -2.10 0.00 0.00 29.16 27.40 1wh6 h TRP 79 CO 0.01 -0.16 -0.15 -0.07 -2.79 0.00 0.00 178.44 175.29 1wh6 h LEU 80 N 0.14 -0.57 0.03 0.65 3.38 -1.50 0.16 115.31 117.60 1wh6 h LEU 80 Ca 0.78 0.19 -0.38 0.00 0.09 0.00 0.00 57.88 58.56 1wh6 h LEU 80 Cb 2.39 0.39 -0.05 0.00 0.09 0.00 0.00 40.66 43.47 1wh6 h LEU 80 CO -0.39 -0.21 -2.26 -1.20 0.09 0.00 0.00 178.44 174.47 1wh6 n SER 81 N -5.43 2.00 -0.07 -0.43 7.64 -0.23 -4.74 113.62 112.36 1wh6 n SER 81 Ca 0.08 0.09 -0.07 0.00 1.01 0.00 0.00 58.87 59.98 1wh6 n SER 81 Cb 0.34 -0.65 0.11 0.00 -1.01 0.00 0.00 64.21 62.99 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 -0.25 0.74 0.00 6.43 3.58 -0.35 -3.47 116.42 123.09 1wh6 h ASP 82 Ca -0.54 -0.26 0.00 0.00 0.42 0.00 0.00 57.03 56.64 1wh6 h ASP 82 Cb 1.83 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 42.68 1wh6 h ASP 82 CO -0.12 0.95 0.00 0.00 -2.88 0.00 0.00 179.24 177.19 1wh6 n GLN 83 N -4.11 -0.09 -2.53 0.28 6.02 0.03 -4.07 117.38 112.90 1wh6 n GLN 83 Ca 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 57.00 56.97 1wh6 n GLN 83 Cb 0.43 -2.74 -0.03 0.00 1.02 0.00 0.00 30.24 28.92 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 -5.93 -0.23 1.08 4.32 -1.26 -4.87 117.00 110.11 1wh6 n LEU 84 Ca 0.00 2.35 0.00 0.00 -0.02 0.00 0.00 56.01 58.34 1wh6 n LEU 84 Cb 0.01 -3.07 0.03 0.00 -1.62 0.00 0.00 43.42 38.77 1wh6 n LEU 84 CO 0.00 -3.51 0.36 0.61 -1.22 0.00 0.00 177.39 173.63 1wh6 n GLY 85 N 1.85 -1.22 1.58 -0.72 0.00 -1.26 -4.11 105.19 101.32 1wh6 n GLY 85 Ca -0.24 0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.46 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 -4.91 0.00 -3.83 1.61 6.02 -1.26 -5.16 117.38 109.85 1wh6 n GLN 86 Ca 0.07 0.00 -0.06 0.00 -0.01 0.00 0.00 57.00 56.99 1wh6 n GLN 86 Cb 0.25 -0.22 0.01 0.00 1.02 0.00 0.00 30.24 31.30 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wh6 s ALA 87 N -2.00 -1.13 -0.02 -1.58 0.00 -1.26 -5.14 121.76 110.63 1wh6 s ALA 87 Ca 0.00 -0.48 0.03 0.00 0.00 0.00 0.00 51.96 51.51 1wh6 s ALA 87 Cb 0.00 0.72 -0.00 0.00 0.00 0.00 0.00 23.12 23.84 1wh6 s ALA 87 CO 0.00 -1.02 -0.11 0.54 0.00 0.00 0.00 175.76 175.17 1wh6 s VAL 88 N -2.63 0.92 0.00 0.00 0.11 -1.26 -4.91 120.40 112.63 1wh6 s VAL 88 Ca 0.16 -0.47 0.00 0.00 -2.93 0.00 0.00 61.98 58.74 1wh6 s VAL 88 Cb -0.04 -0.79 0.00 0.00 -1.53 0.00 0.00 36.38 34.01 1wh6 s VAL 88 CO 0.08 0.27 0.00 0.61 -3.33 0.00 0.00 175.10 172.73 1wh6 n GLY 89 N 3.03 1.09 1.30 6.54 0.00 -1.26 -4.87 105.19 111.02 1wh6 n GLY 89 Ca -0.16 -0.02 0.15 0.00 0.00 0.00 0.00 46.02 45.99 1wh6 n GLY 89 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1wh6 n GLN 90 N 0.00 -2.81 -3.79 1.61 3.00 -1.26 -5.12 117.38 109.01 1wh6 n GLN 90 Ca 0.00 2.30 -0.04 0.00 -0.01 0.00 0.00 57.00 59.25 1wh6 n GLN 90 Cb 0.00 -3.37 -0.01 0.00 0.00 0.00 0.00 30.24 26.86 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 -4.47 1.31 1.07 -1.09 -2.07 -1.26 -5.18 119.66 107.97 1wh6 s GLN 91 Ca 0.00 -0.76 -0.18 0.00 -1.82 0.00 0.00 55.36 52.60 1wh6 s GLN 91 Cb 0.00 0.42 0.25 0.00 -1.09 0.00 0.00 33.01 32.60 1wh6 s GLN 91 CO 0.00 -0.60 1.29 -1.25 -1.32 0.00 0.00 175.29 173.41 1wh6 s PRO 92 N -3.05 -0.23 0.01 9.60 0.04 -1.26 -4.99 135.00 135.12 1wh6 s PRO 92 Ca 0.14 -0.45 0.00 0.00 0.04 0.00 0.00 61.00 60.73 1wh6 s PRO 92 Cb -0.02 -1.75 0.00 0.00 0.04 0.00 0.00 34.50 32.77 1wh6 s PRO 92 CO 0.04 -2.99 0.00 0.41 0.04 0.00 0.00 177.00 174.50 1wh6 n GLY 93 N -3.07 -2.64 0.54 0.56 0.00 -1.26 -5.00 105.19 94.31 1wh6 n GLY 93 Ca 0.17 -1.43 -0.00 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 n ALA 94 N -2.01 2.12 -0.28 4.61 0.00 -1.26 -5.13 120.51 118.56 1wh6 n ALA 94 Ca -0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 53.44 53.20 1wh6 n ALA 94 Cb 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 19.45 19.38 1wh6 n ALA 94 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1wh6 n SER 95 N 0.00 0.16 -3.52 0.00 7.64 -1.26 -4.91 113.62 111.73 1wh6 n SER 95 Ca -0.02 0.15 -0.29 0.00 1.01 0.00 0.00 58.87 59.72 1wh6 n SER 95 Cb 0.53 -0.20 -0.14 0.00 -1.01 0.00 0.00 64.21 63.38 1wh6 n SER 95 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wh6 s SER 96 N 1.36 3.39 -0.60 6.43 1.04 -1.26 -5.06 113.70 119.00 1wh6 s SER 96 Ca 0.27 -1.57 -0.21 0.00 0.48 0.00 0.00 55.95 54.92 1wh6 s SER 96 Cb -0.33 -0.38 0.08 0.00 0.10 0.00 0.00 66.02 65.48 1wh6 s SER 96 CO 0.15 -0.40 0.82 -0.83 0.98 0.00 0.00 173.24 173.95 1wh6 s GLY 97 N 1.77 1.58 0.40 7.32 0.00 -1.26 -5.07 107.32 112.06 1wh6 s GLY 97 Ca 0.12 -1.93 -0.24 0.00 0.00 0.00 0.00 44.72 42.67 1wh6 s GLY 97 CO -0.25 1.80 1.06 2.56 0.00 0.00 0.00 173.10 178.27 1wh6 s PRO 98 N 3.33 4.16 0.03 2.90 0.04 -1.26 -5.06 135.00 139.14 1wh6 s PRO 98 Ca 0.18 1.55 -0.27 0.00 0.04 0.00 0.00 61.00 62.49 1wh6 s PRO 98 Cb -0.20 -2.56 0.08 0.00 0.04 0.00 0.00 34.50 31.86 1wh6 s PRO 98 CO 0.10 -0.15 0.69 -1.54 0.04 0.00 0.00 177.00 176.14 1wh6 s SER 99 N -1.51 -0.57 -0.16 6.66 1.04 -1.26 -5.15 113.70 112.74 1wh6 s SER 99 Ca 0.57 0.33 -0.00 0.00 0.48 0.00 0.00 55.95 57.33 1wh6 s SER 99 Cb -0.23 0.53 -0.00 0.00 0.10 0.00 0.00 66.02 66.42 1wh6 s SER 99 CO 0.29 -0.74 -0.15 -0.44 0.98 0.00 0.00 173.24 173.18 1wh6 s SER 100 N -1.96 3.70 0.00 7.02 0.01 -1.26 -5.24 113.70 115.97 1wh6 s SER 100 Ca -0.04 -0.47 0.00 0.00 1.31 0.00 0.00 55.95 56.76 1wh6 s SER 100 Cb -0.01 -1.57 0.00 0.00 0.21 0.00 0.00 66.02 64.65 1wh6 s SER 100 CO -0.02 0.08 0.00 0.61 0.41 0.00 0.00 173.24 174.31