#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 -0.33 0.07 1.61 1.04 -1.26 -5.20 113.70 109.64 1wh6 s SER 2 Ca 0.00 0.37 -0.28 0.00 0.48 0.00 0.00 55.95 56.53 1wh6 s SER 2 Cb 0.00 0.29 0.09 0.00 0.10 0.00 0.00 66.02 66.50 1wh6 s SER 2 CO 0.00 -0.29 1.07 -0.94 0.98 0.00 0.00 173.24 174.07 1wh6 s SER 3 N -1.02 -0.15 0.00 7.02 1.04 -1.26 -5.20 113.70 114.14 1wh6 s SER 3 Ca -0.00 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.17 1wh6 s SER 3 Cb -0.01 0.36 0.00 0.00 0.10 0.00 0.00 66.02 66.47 1wh6 s SER 3 CO -0.00 -0.65 0.00 0.61 0.98 0.00 0.00 173.24 174.18 1wh6 n GLY 4 N -0.44 1.26 1.26 7.32 0.00 -1.26 -5.12 105.19 108.22 1wh6 n GLY 4 Ca -0.07 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.28 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 0.00 1.61 2.88 -1.26 -5.10 113.62 111.75 1wh6 n SER 5 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1wh6 n SER 5 Cb 0.00 0.32 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 1wh6 n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wh6 n SER 6 N -1.98 0.00 0.00 -3.46 7.64 -1.26 -5.17 113.62 109.39 1wh6 n SER 6 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1wh6 n SER 6 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.20 -0.56 1.40 0.23 0.00 -1.26 -5.11 105.19 100.09 1wh6 n GLY 7 Ca 0.00 0.16 0.18 0.00 0.00 0.00 0.00 46.02 46.37 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 -2.90 0.03 1.61 3.00 -1.26 -2.76 117.38 115.09 1wh6 n GLN 8 Ca 0.00 2.05 0.21 0.00 -0.01 0.00 0.00 57.00 59.25 1wh6 n GLN 8 Cb 0.00 -3.52 0.72 0.00 0.00 0.00 0.00 30.24 27.45 1wh6 n GLN 8 CO 0.00 0.00 0.00 0.10 0.00 0.00 0.00 177.06 177.16 1wh6 h TYR 9 N -1.34 0.00 0.55 1.08 -0.00 -1.96 -2.18 116.97 113.12 1wh6 h TYR 9 Ca -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 58.73 58.68 1wh6 h TYR 9 Cb 1.34 0.00 0.00 0.00 0.00 0.00 0.00 36.73 38.07 1wh6 h TYR 9 CO -1.68 0.00 -0.30 0.93 -0.00 0.00 0.00 178.16 177.11 1wh6 h GLU 10 N 0.00 -0.76 -0.26 0.10 4.39 -2.00 -0.03 114.58 116.02 1wh6 h GLU 10 Ca 0.24 0.05 0.04 0.00 0.34 0.00 0.00 59.36 60.04 1wh6 h GLU 10 Cb 1.07 0.17 -0.04 0.00 -0.10 0.00 0.00 28.75 29.85 1wh6 h GLU 10 CO -0.00 -0.51 -0.01 1.25 -1.16 0.00 0.00 179.01 178.58 1wh6 h LEU 11 N -0.79 -0.12 0.00 1.33 7.12 -1.21 -1.39 115.31 120.25 1wh6 h LEU 11 Ca -0.07 0.06 0.00 0.00 0.13 0.00 0.00 57.88 58.00 1wh6 h LEU 11 Cb 0.62 0.11 0.00 0.00 -0.53 0.00 0.00 40.66 40.87 1wh6 h LEU 11 CO 0.10 -0.03 0.00 -1.22 -0.13 0.00 0.00 178.44 177.16 1wh6 n TYR 12 N -5.16 0.00 -0.15 1.25 4.01 -1.09 -3.28 117.16 112.73 1wh6 n TYR 12 Ca -0.01 0.00 -0.07 0.00 -0.16 0.00 0.00 57.90 57.66 1wh6 n TYR 12 Cb 0.14 -0.31 0.08 0.00 -0.31 0.00 0.00 39.34 38.94 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 0.91 0.00 -0.72 4.05 0.18 -3.35 114.93 116.00 1wh6 h MET 13 Ca 0.00 -0.30 -0.36 0.00 -0.28 0.00 0.00 59.70 58.76 1wh6 h MET 13 Cb 0.18 -0.08 -0.06 0.00 -0.80 0.00 0.00 31.60 30.84 1wh6 h MET 13 CO 0.00 0.95 -2.37 0.66 0.23 0.00 0.00 176.91 176.38 1wh6 n TYR 14 N -4.17 0.00 -3.77 1.39 4.01 -1.21 -5.00 117.16 108.42 1wh6 n TYR 14 Ca 0.02 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.53 1wh6 n TYR 14 Cb 0.36 -0.92 -0.02 0.00 -0.31 0.00 0.00 39.34 38.45 1wh6 n TYR 14 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1wh6 s ARG 15 N -2.48 3.46 0.76 -0.72 1.81 -1.22 -5.11 118.95 115.46 1wh6 s ARG 15 Ca -0.32 -0.57 -0.06 0.00 -1.72 0.00 0.00 55.73 53.05 1wh6 s ARG 15 Cb 0.09 -2.83 0.12 0.00 -0.45 0.00 0.00 34.95 31.88 1wh6 s ARG 15 CO 0.55 0.36 1.06 -1.21 -0.68 0.00 0.00 175.30 175.38 1wh6 s GLU 16 N -3.92 1.63 0.11 3.54 8.01 -1.26 -4.62 118.70 122.18 1wh6 s GLU 16 Ca 0.36 -0.68 -0.07 0.00 0.01 0.00 0.00 54.97 54.59 1wh6 s GLU 16 Cb -0.10 -2.18 -0.01 0.00 -4.31 0.00 0.00 34.13 27.53 1wh6 s GLU 16 CO 0.31 -1.57 0.18 0.54 0.01 0.00 0.00 175.26 174.73 1wh6 s VAL 17 N -3.33 0.13 -0.68 2.63 0.11 -1.26 -5.02 120.40 112.98 1wh6 s VAL 17 Ca 0.66 -1.34 -0.22 0.00 -2.93 0.00 0.00 61.98 58.15 1wh6 s VAL 17 Cb -0.07 -1.53 0.08 0.00 -1.53 0.00 0.00 36.38 33.33 1wh6 s VAL 17 CO 0.46 -0.58 0.95 -1.81 -3.33 0.00 0.00 175.10 170.79 1wh6 s ASP 18 N -2.91 6.23 0.52 3.54 1.01 -1.26 -4.63 116.67 119.17 1wh6 s ASP 18 Ca 0.10 -1.18 0.19 0.00 0.71 0.00 0.00 52.55 52.36 1wh6 s ASP 18 Cb 0.05 -2.40 1.29 0.00 1.01 0.00 0.00 42.92 42.87 1wh6 s ASP 18 CO -0.07 -1.35 2.08 0.71 0.21 0.00 0.00 175.17 176.75 1wh6 h THR 19 N 5.95 0.90 -0.33 -1.27 1.35 -1.97 -0.05 112.91 117.49 1wh6 h THR 19 Ca -0.24 -0.01 -0.15 0.00 -0.55 0.00 0.00 66.41 65.47 1wh6 h THR 19 Cb 1.07 0.86 -0.01 0.00 -1.73 0.00 0.00 68.15 68.34 1wh6 h THR 19 CO 1.16 0.01 -0.38 -0.07 -0.25 0.00 0.00 175.52 175.99 1wh6 h LEU 20 N 0.04 0.84 0.18 3.87 -0.00 -1.91 -1.68 115.31 116.64 1wh6 h LEU 20 Ca 0.11 -0.37 -0.31 0.00 -0.00 0.00 0.00 57.88 57.31 1wh6 h LEU 20 Cb 0.40 -0.23 0.02 0.00 -0.00 0.00 0.00 40.66 40.84 1wh6 h LEU 20 CO -0.01 1.12 -1.40 -0.33 -0.00 0.00 0.00 178.44 177.82 1wh6 h GLU 21 N 0.65 0.38 0.16 1.13 4.39 -1.82 -2.45 114.58 117.01 1wh6 h GLU 21 Ca 0.06 -0.64 0.02 0.00 0.34 0.00 0.00 59.36 59.13 1wh6 h GLU 21 Cb 0.93 0.24 -0.04 0.00 -0.10 0.00 0.00 28.75 29.79 1wh6 h GLU 21 CO 0.09 1.29 -0.34 1.25 -1.16 0.00 0.00 179.01 180.14 1wh6 h LEU 22 N 0.10 -0.98 -0.53 1.33 5.85 -1.05 -0.61 115.31 119.42 1wh6 h LEU 22 Ca -0.21 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.63 1wh6 h LEU 22 Cb 2.06 0.36 -0.03 0.00 0.37 0.00 0.00 40.66 43.42 1wh6 h LEU 22 CO 0.22 -0.44 0.35 0.71 -0.34 0.00 0.00 178.44 178.94 1wh6 h THR 23 N -0.60 1.12 -0.48 1.05 1.35 -1.37 -1.05 112.91 112.92 1wh6 h THR 23 Ca 0.02 -0.24 0.05 0.00 -0.55 0.00 0.00 66.41 65.69 1wh6 h THR 23 Cb 0.61 0.35 -0.08 0.00 -1.73 0.00 0.00 68.15 67.30 1wh6 h THR 23 CO -0.17 0.13 -0.53 0.03 -0.25 0.00 0.00 175.52 174.72 1wh6 h ARG 24 N 0.70 -0.30 -0.12 4.72 3.08 -1.16 -0.20 114.38 121.11 1wh6 h ARG 24 Ca 0.20 0.02 0.04 0.00 0.07 0.00 0.00 59.98 60.32 1wh6 h ARG 24 Cb -0.06 0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.01 1wh6 h ARG 24 CO -0.06 -0.20 -0.21 1.96 -1.07 0.00 0.00 179.97 180.39 1wh6 h GLN 25 N -0.31 -0.26 -0.16 0.04 1.08 -0.80 -2.72 115.11 111.97 1wh6 h GLN 25 Ca 0.08 0.02 0.04 0.00 -1.45 0.00 0.00 58.65 57.34 1wh6 h GLN 25 Cb 0.53 0.06 -0.04 0.00 -0.05 0.00 0.00 27.48 27.98 1wh6 h GLN 25 CO -0.62 -0.18 -0.09 0.28 -0.95 0.00 0.00 178.83 177.28 1wh6 h VAL 26 N -0.27 0.72 -0.81 -0.54 2.07 -0.72 -0.31 116.25 116.39 1wh6 h VAL 26 Ca 0.10 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.69 1wh6 h VAL 26 Cb 0.41 0.72 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 1wh6 h VAL 26 CO -0.28 0.00 0.53 0.11 0.02 0.00 0.00 177.57 177.95 1wh6 h LYS 27 N -0.08 0.82 0.07 1.57 1.57 -0.91 -0.31 116.57 119.29 1wh6 h LYS 27 Ca 0.09 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1wh6 h LYS 27 Cb 0.22 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1wh6 h LYS 27 CO -0.21 0.54 -0.03 0.93 -0.57 0.00 0.00 179.45 180.11 1wh6 h GLU 28 N 0.84 -0.09 -0.44 3.15 4.39 -1.06 -1.38 114.58 119.98 1wh6 h GLU 28 Ca 0.36 0.01 0.03 0.00 0.34 0.00 0.00 59.36 60.09 1wh6 h GLU 28 Cb 0.30 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.94 1wh6 h GLU 28 CO -0.13 0.48 0.30 -0.22 -1.16 0.00 0.00 179.01 178.28 1wh6 h LYS 29 N -0.77 0.48 0.53 2.33 3.64 -0.75 0.24 116.57 122.27 1wh6 h LYS 29 Ca -0.01 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.32 1wh6 h LYS 29 Cb 0.61 -0.11 0.01 0.00 -0.41 0.00 0.00 32.23 32.32 1wh6 h LYS 29 CO 0.02 0.32 -0.25 -0.07 -2.27 0.00 0.00 179.45 177.19 1wh6 h LEU 30 N 0.50 -0.60 -0.98 5.20 3.38 -1.11 -3.16 115.31 118.54 1wh6 h LEU 30 Ca 0.18 -0.04 0.14 0.00 0.09 0.00 0.00 57.88 58.25 1wh6 h LEU 30 Cb 0.10 0.16 -0.09 0.00 0.09 0.00 0.00 40.66 40.91 1wh6 h LEU 30 CO -0.04 -0.32 0.59 0.00 0.09 0.00 0.00 178.44 178.76 1wh6 h ALA 31 N -0.50 1.52 -0.89 1.53 0.00 -0.03 0.17 119.26 121.06 1wh6 h ALA 31 Ca -0.07 0.05 0.07 0.00 0.00 0.00 0.00 54.91 54.96 1wh6 h ALA 31 Cb 0.61 -0.14 -0.06 0.00 0.00 0.00 0.00 17.79 18.20 1wh6 h ALA 31 CO 0.12 0.10 0.58 -0.22 0.00 0.00 0.00 179.25 179.82 1wh6 h LYS 32 N 0.87 0.94 -0.29 0.00 3.64 -0.60 0.50 116.57 121.64 1wh6 h LYS 32 Ca 0.52 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.84 1wh6 h LYS 32 Cb 0.63 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 1wh6 h LYS 32 CO -0.31 0.62 0.00 0.09 -2.27 0.00 0.00 179.45 177.58 1wh6 n ASN 33 N -4.50 2.72 -1.06 4.20 3.02 -0.66 -4.95 115.26 114.04 1wh6 n ASN 33 Ca 0.14 -1.88 -0.13 0.00 -0.03 0.00 0.00 54.58 52.67 1wh6 n ASN 33 Cb 0.23 -0.18 -0.05 0.00 -0.61 0.00 0.00 39.78 39.17 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 1.35 1.15 3.68 7.41 0.00 0.17 -4.96 105.19 113.98 1wh6 n GLY 34 Ca 0.18 -0.41 -0.42 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.50 4.03 0.06 -0.61 1.01 -0.05 -4.95 121.20 118.19 1wh6 s ILE 35 Ca 0.00 1.33 -0.30 0.00 0.00 0.00 0.00 60.65 61.67 1wh6 s ILE 35 Cb 0.00 -3.85 -0.08 0.00 0.01 0.00 0.00 42.46 38.53 1wh6 s ILE 35 CO 0.00 -0.05 1.72 0.00 0.00 0.00 0.00 174.94 176.61 1wh6 h GLN 37 N 8.83 0.53 -0.23 0.00 4.20 -1.96 -0.96 115.11 125.51 1wh6 h GLN 37 Ca -0.44 -0.03 0.06 0.00 0.06 0.00 0.00 58.65 58.30 1wh6 h GLN 37 Cb 1.21 -0.12 -0.07 0.00 0.30 0.00 0.00 27.48 28.80 1wh6 h GLN 37 CO 0.94 0.35 -0.23 0.07 -0.67 0.00 0.00 178.83 179.29 1wh6 h ARG 38 N 0.54 -0.23 -0.19 1.46 0.11 -1.90 -1.00 114.38 113.17 1wh6 h ARG 38 Ca 0.30 0.02 -0.12 0.00 0.10 0.00 0.00 59.98 60.28 1wh6 h ARG 38 Cb 0.46 0.05 0.00 0.00 1.11 0.00 0.00 29.97 31.60 1wh6 h ARG 38 CO -0.10 -0.15 -0.35 0.82 0.10 0.00 0.00 179.97 180.29 1wh6 h ILE 39 N -0.24 1.34 -0.52 0.08 2.04 -1.69 -2.00 117.51 116.51 1wh6 h ILE 39 Ca 0.13 -1.58 0.10 0.00 1.00 0.00 0.00 64.86 64.51 1wh6 h ILE 39 Cb 0.44 1.88 -0.09 0.00 -0.74 0.00 0.00 36.82 38.32 1wh6 h ILE 39 CO -0.37 0.49 -0.01 0.15 0.00 0.00 0.00 178.15 178.41 1wh6 h PHE 40 N 0.24 -0.06 0.22 1.37 3.57 -1.09 0.23 116.94 121.41 1wh6 h PHE 40 Ca 0.01 0.04 0.01 0.00 3.53 0.00 0.00 57.97 61.56 1wh6 h PHE 40 Cb 0.95 0.11 -0.02 0.00 2.79 0.00 0.00 35.95 39.77 1wh6 h PHE 40 CO 0.09 -0.13 -0.26 0.78 -2.23 0.00 0.00 178.31 176.56 1wh6 h GLY 41 N 0.10 -0.55 0.80 2.40 0.00 -0.98 0.69 103.07 105.53 1wh6 h GLY 41 Ca 0.27 0.30 0.03 0.00 0.00 0.00 0.00 47.33 47.92 1wh6 h GLY 41 CO -0.45 -0.23 0.12 0.83 0.00 0.00 0.00 176.54 176.80 1wh6 h GLU 42 N -0.53 0.25 0.16 4.80 4.39 -0.84 0.13 114.58 122.94 1wh6 h GLU 42 Ca 0.00 -0.01 -0.34 0.00 0.34 0.00 0.00 59.36 59.34 1wh6 h GLU 42 Cb 0.51 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.10 1wh6 h GLU 42 CO -0.08 0.16 -1.75 0.87 -1.16 0.00 0.00 179.01 177.05 1wh6 h LYS 43 N 0.25 0.34 0.00 2.33 1.79 -0.46 -3.31 116.57 117.51 1wh6 h LYS 43 Ca 0.12 -0.58 -0.28 0.00 -2.18 0.00 0.00 60.65 57.74 1wh6 h LYS 43 Cb 0.07 0.22 -0.04 0.00 -1.58 0.00 0.00 32.23 30.90 1wh6 h LYS 43 CO -0.11 1.24 -1.89 0.28 -1.08 0.00 0.00 179.45 177.90 1wh6 n VAL 44 N -3.53 1.42 0.08 0.50 0.31 0.22 -4.66 118.33 112.67 1wh6 n VAL 44 Ca -0.24 -0.17 -0.06 0.00 -0.01 0.00 0.00 64.34 63.86 1wh6 n VAL 44 Cb 1.07 -2.00 -0.05 0.00 -0.91 0.00 0.00 33.84 31.95 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 -0.91 0.02 0.03 7.52 3.38 -1.29 -3.48 115.31 120.58 1wh6 h LEU 45 Ca -0.42 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.42 1wh6 h LEU 45 Cb 1.33 -0.01 0.01 0.00 0.09 0.00 0.00 40.66 42.09 1wh6 h LEU 45 CO -0.25 0.92 -0.16 0.61 0.09 0.00 0.00 178.44 179.65 1wh6 n GLY 46 N 1.08 0.32 3.42 0.83 0.00 0.35 -4.82 105.19 106.37 1wh6 n GLY 46 Ca -0.01 -0.55 -0.31 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.11 2.45 0.86 0.99 1.43 -0.52 -4.96 118.68 116.83 1wh6 s LEU 47 Ca 0.07 -0.46 -0.12 0.00 -1.03 0.00 0.00 54.13 52.59 1wh6 s LEU 47 Cb -0.03 -1.44 0.10 0.00 0.03 0.00 0.00 46.19 44.85 1wh6 s LEU 47 CO 0.09 0.27 1.10 -1.20 0.23 0.00 0.00 176.35 176.84 1wh6 n SER 48 N 1.73 0.45 -0.11 2.29 7.64 -1.26 -2.43 113.62 121.93 1wh6 n SER 48 Ca -0.16 0.50 -0.06 0.00 1.01 0.00 0.00 58.87 60.16 1wh6 n SER 48 Cb 0.52 -1.47 0.01 0.00 -1.01 0.00 0.00 64.21 62.26 1wh6 n SER 48 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 1wh6 h GLN 49 N -1.33 -0.12 -0.05 1.43 4.20 -1.96 -0.20 115.11 117.07 1wh6 h GLN 49 Ca -0.45 0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.25 1wh6 h GLN 49 Cb 1.29 0.03 -0.00 0.00 0.30 0.00 0.00 27.48 29.10 1wh6 h GLN 49 CO 0.43 -0.08 -0.03 0.78 -0.67 0.00 0.00 178.83 179.25 1wh6 h GLY 50 N -0.13 0.12 0.77 3.46 0.00 -1.98 -2.62 103.07 102.70 1wh6 h GLY 50 Ca 0.19 -0.11 0.03 0.00 0.00 0.00 0.00 47.33 47.43 1wh6 h GLY 50 CO -0.46 0.10 0.06 1.76 0.00 0.00 0.00 176.54 178.01 1wh6 h SER 51 N -0.31 0.05 -0.18 0.19 0.02 -1.85 -0.40 113.55 111.07 1wh6 h SER 51 Ca 0.01 0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1wh6 h SER 51 Cb 0.50 0.03 -0.01 0.00 0.14 0.00 0.00 62.40 63.06 1wh6 h SER 51 CO 0.01 0.06 0.07 1.62 -1.14 0.00 0.00 176.83 177.45 1wh6 h VAL 52 N 0.16 1.12 0.38 2.27 3.04 -1.11 0.27 116.25 122.38 1wh6 h VAL 52 Ca 0.11 -0.39 -0.02 0.00 -1.01 0.00 0.00 66.70 65.39 1wh6 h VAL 52 Cb 0.09 0.86 0.00 0.00 -2.01 0.00 0.00 31.29 30.23 1wh6 h VAL 52 CO -0.13 0.14 -0.18 -1.28 -1.01 0.00 0.00 177.57 175.11 1wh6 h SER 53 N 0.34 -0.44 0.12 3.17 0.87 -0.84 -0.30 113.55 116.48 1wh6 h SER 53 Ca 0.08 -0.04 -0.04 0.00 -1.23 0.00 0.00 61.79 60.56 1wh6 h SER 53 Cb 0.12 0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.19 1wh6 h SER 53 CO -0.01 -0.23 -0.15 0.44 -0.53 0.00 0.00 176.83 176.35 1wh6 h ASP 54 N -0.62 0.06 0.80 6.23 3.32 -0.69 0.19 116.42 125.71 1wh6 h ASP 54 Ca -0.05 -0.01 -0.04 0.00 0.02 0.00 0.00 57.03 56.95 1wh6 h ASP 54 Cb 0.46 -0.02 0.01 0.00 0.22 0.00 0.00 39.33 40.00 1wh6 h ASP 54 CO 0.09 0.22 -0.39 -0.03 -1.72 0.00 0.00 179.24 177.41 1wh6 h MET 55 N 0.06 -1.04 -0.52 3.56 4.05 -0.73 0.23 114.93 120.55 1wh6 h MET 55 Ca 0.01 0.07 -0.07 0.00 -0.28 0.00 0.00 59.70 59.44 1wh6 h MET 55 Cb 0.31 0.24 -0.02 0.00 -0.80 0.00 0.00 31.60 31.32 1wh6 h MET 55 CO 0.02 -0.69 0.06 -0.07 0.23 0.00 0.00 176.91 176.45 1wh6 h LEU 56 N -1.18 0.80 0.10 3.39 3.38 -0.78 -1.17 115.31 119.86 1wh6 h LEU 56 Ca -0.11 -0.17 -0.27 0.00 0.09 0.00 0.00 57.88 57.41 1wh6 h LEU 56 Cb 0.83 -0.21 0.01 0.00 0.09 0.00 0.00 40.66 41.37 1wh6 h LEU 56 CO 0.18 0.83 -1.23 0.28 0.09 0.00 0.00 178.44 178.59 1wh6 h SER 57 N 0.79 0.48 -2.07 -0.43 0.02 -0.72 -3.40 113.55 108.22 1wh6 h SER 57 Ca 0.16 -0.49 -0.57 0.00 -0.84 0.00 0.00 61.79 60.05 1wh6 h SER 57 Cb 0.40 -0.15 -0.40 0.00 0.14 0.00 0.00 62.40 62.38 1wh6 h SER 57 CO 0.01 1.37 -0.93 0.54 -1.14 0.00 0.00 176.83 176.68 1wh6 n ARG 58 N -3.58 1.42 -1.86 3.45 1.74 0.07 -5.05 116.66 112.85 1wh6 n ARG 58 Ca -0.09 -3.76 -0.42 0.00 -0.77 0.00 0.00 57.85 52.81 1wh6 n ARG 58 Cb 1.01 -1.62 -0.02 0.00 -1.02 0.00 0.00 32.46 30.80 1wh6 n ARG 58 CO 0.00 0.00 0.00 -2.14 -1.52 0.00 0.00 177.63 173.97 1wh6 s PRO 59 N -1.79 4.18 0.57 5.56 0.02 -0.45 -4.55 135.00 138.54 1wh6 s PRO 59 Ca 0.38 2.47 -0.15 0.00 0.02 0.00 0.00 61.00 63.72 1wh6 s PRO 59 Cb 0.18 -3.08 -0.05 0.00 0.02 0.00 0.00 34.50 31.57 1wh6 s PRO 59 CO -0.08 -0.60 1.02 0.15 -0.33 0.00 0.00 177.00 177.16 1wh6 s LYS 60 N 0.20 3.63 0.63 5.54 1.02 -1.26 -4.94 119.74 124.56 1wh6 s LYS 60 Ca 0.66 1.00 -0.15 0.00 0.02 0.00 0.00 55.97 57.51 1wh6 s LYS 60 Cb -0.46 -2.08 -0.02 0.00 -0.52 0.00 0.00 37.83 34.75 1wh6 s LYS 60 CO 0.40 -0.54 1.07 -1.25 -0.92 0.00 0.00 175.35 174.11 1wh6 s PRO 61 N -4.30 3.09 0.51 -1.68 0.04 -1.26 -4.78 135.00 126.62 1wh6 s PRO 61 Ca 0.60 1.23 0.25 0.00 0.04 0.00 0.00 61.00 63.11 1wh6 s PRO 61 Cb -0.12 -2.00 1.36 0.00 0.04 0.00 0.00 34.50 33.78 1wh6 s PRO 61 CO 0.38 -1.00 2.05 2.35 0.04 0.00 0.00 177.00 180.82 1wh6 h TRP 62 N 0.14 0.00 0.00 0.56 2.91 -1.90 -0.33 115.95 117.33 1wh6 h TRP 62 Ca -0.46 0.00 0.00 0.00 1.13 0.00 0.00 58.89 59.56 1wh6 h TRP 62 Cb 1.23 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.88 1wh6 h TRP 62 CO 0.58 0.14 0.00 0.43 -1.03 0.00 0.00 178.44 178.55 1wh6 n SER 63 N -3.76 0.08 -0.12 2.65 7.64 -1.26 -3.20 113.62 115.66 1wh6 n SER 63 Ca -0.02 0.52 -0.18 0.00 1.01 0.00 0.00 58.87 60.20 1wh6 n SER 63 Cb 0.24 -0.54 -0.12 0.00 -1.01 0.00 0.00 64.21 62.79 1wh6 n SER 63 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1wh6 n LYS 64 N -1.59 0.66 -2.42 1.43 4.76 -0.21 -4.96 118.16 115.84 1wh6 n LYS 64 Ca 0.04 0.16 -0.42 0.00 -2.87 0.00 0.00 58.31 55.21 1wh6 n LYS 64 Cb 0.20 -1.53 -0.03 0.00 -1.84 0.00 0.00 35.03 31.83 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 -6.56 4.25 0.00 -0.35 1.43 -0.77 -5.01 118.68 111.68 1wh6 s LEU 65 Ca -0.34 1.81 -0.02 0.00 -1.03 0.00 0.00 54.13 54.55 1wh6 s LEU 65 Cb 0.09 -3.55 0.04 0.00 0.03 0.00 0.00 46.19 42.80 1wh6 s LEU 65 CO 0.61 -0.66 0.24 0.35 0.23 0.00 0.00 176.35 177.12 1wh6 n THR 66 N 4.89 0.00 -0.13 5.49 -2.24 -1.26 -4.63 114.28 116.39 1wh6 n THR 66 Ca 0.12 -0.25 -0.06 0.00 -2.27 0.00 0.00 64.05 61.60 1wh6 n THR 66 Cb 0.45 -1.64 0.01 0.00 -2.10 0.00 0.00 70.33 67.05 1wh6 n THR 66 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1wh6 h GLN 67 N 0.00 -0.16 0.00 -0.78 4.20 -1.97 0.21 115.11 116.61 1wh6 h GLN 67 Ca -0.08 0.01 -0.10 0.00 0.06 0.00 0.00 58.65 58.54 1wh6 h GLN 67 Cb 0.24 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.04 1wh6 h GLN 67 CO 0.07 -0.10 -0.49 -0.22 -0.67 0.00 0.00 178.83 177.41 1wh6 h LYS 68 N -0.16 0.00 -0.47 1.46 1.63 -2.01 -2.91 116.57 114.11 1wh6 h LYS 68 Ca 0.20 0.00 -0.13 0.00 -0.85 0.00 0.00 60.65 59.87 1wh6 h LYS 68 Cb 0.48 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.10 1wh6 h LYS 68 CO -0.53 0.49 -0.23 0.78 -3.45 0.00 0.00 179.45 176.51 1wh6 h GLY 69 N 1.61 1.08 2.00 5.01 0.00 -1.62 -3.26 103.07 107.89 1wh6 h GLY 69 Ca -0.00 -0.97 -0.06 0.00 0.00 0.00 0.00 47.33 46.29 1wh6 h GLY 69 CO 0.06 0.88 -0.31 3.21 0.00 0.00 0.00 176.54 180.39 1wh6 h ARG 70 N 0.84 0.00 -0.96 4.80 3.08 -0.43 -3.39 114.38 118.33 1wh6 h ARG 70 Ca 0.10 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.27 1wh6 h ARG 70 Cb 0.81 0.00 -0.14 0.00 0.08 0.00 0.00 29.97 30.73 1wh6 h ARG 70 CO 0.07 0.31 -0.49 0.93 -1.07 0.00 0.00 179.97 179.71 1wh6 h GLU 71 N 0.00 -0.02 -0.29 0.04 5.08 -1.58 0.48 114.58 118.29 1wh6 h GLU 71 Ca -0.00 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.25 1wh6 h GLU 71 Cb 0.88 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 1wh6 h GLU 71 CO 0.04 -0.02 -0.24 -1.00 -1.00 0.00 0.00 179.01 176.79 1wh6 h PRO 72 N -0.02 0.67 -0.71 2.33 0.13 -1.84 -2.79 132.00 129.76 1wh6 h PRO 72 Ca 0.24 -0.34 0.07 0.00 -0.87 0.00 0.00 66.00 65.10 1wh6 h PRO 72 Cb 0.50 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.59 1wh6 h PRO 72 CO -0.94 0.94 0.47 0.74 -0.23 0.00 0.00 178.00 178.98 1wh6 h PHE 73 N 0.41 0.73 -0.05 1.56 0.04 -1.55 0.09 116.94 118.16 1wh6 h PHE 73 Ca 0.05 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 60.84 1wh6 h PHE 73 Cb 0.80 -0.24 -0.00 0.00 2.20 0.00 0.00 35.95 38.71 1wh6 h PHE 73 CO 0.07 0.38 0.03 0.82 -0.60 0.00 0.00 178.31 179.00 1wh6 h ILE 74 N 0.71 1.09 -0.65 -0.55 2.04 -0.80 -1.49 117.51 117.87 1wh6 h ILE 74 Ca 0.31 -0.27 -0.01 0.00 1.00 0.00 0.00 64.86 65.88 1wh6 h ILE 74 Cb 0.30 1.19 -0.03 0.00 -0.74 0.00 0.00 36.82 37.53 1wh6 h ILE 74 CO -0.10 0.08 0.35 0.03 0.00 0.00 0.00 178.15 178.50 1wh6 h ARG 75 N -0.03 0.90 -0.62 2.37 3.08 -0.99 -1.29 114.38 117.80 1wh6 h ARG 75 Ca 0.02 -0.10 0.08 0.00 0.07 0.00 0.00 59.98 60.05 1wh6 h ARG 75 Cb 0.10 -0.18 -0.06 0.00 0.08 0.00 0.00 29.97 29.91 1wh6 h ARG 75 CO -0.00 0.67 0.28 1.98 -1.07 0.00 0.00 179.97 181.83 1wh6 h MET 76 N 0.91 0.49 -0.11 0.04 4.05 -0.76 0.49 114.93 120.04 1wh6 h MET 76 Ca 0.23 -0.03 -0.01 0.00 -0.28 0.00 0.00 59.70 59.61 1wh6 h MET 76 Cb 0.03 -0.11 -0.00 0.00 -0.80 0.00 0.00 31.60 30.72 1wh6 h MET 76 CO -0.04 0.33 0.01 1.96 0.23 0.00 0.00 176.91 179.40 1wh6 h GLN 77 N 0.51 0.18 0.09 0.39 4.20 -0.21 -3.10 115.11 117.17 1wh6 h GLN 77 Ca 0.30 -0.05 -0.00 0.00 0.06 0.00 0.00 58.65 58.95 1wh6 h GLN 77 Cb 0.31 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.07 1wh6 h GLN 77 CO -0.25 0.40 -0.04 -0.07 -0.67 0.00 0.00 178.83 178.20 1wh6 h LEU 78 N -0.06 -0.10 -1.19 1.46 3.38 -1.10 -3.11 115.31 114.59 1wh6 h LEU 78 Ca 0.03 -0.19 0.27 0.00 0.09 0.00 0.00 57.88 58.08 1wh6 h LEU 78 Cb 0.31 0.03 -0.11 0.00 0.09 0.00 0.00 40.66 40.97 1wh6 h LEU 78 CO 0.00 0.14 0.64 -0.25 0.09 0.00 0.00 178.44 179.06 1wh6 h TRP 79 N -0.33 0.82 -1.01 1.13 7.01 -0.93 0.37 115.95 123.02 1wh6 h TRP 79 Ca -0.01 0.03 0.13 0.00 2.11 0.00 0.00 58.89 61.14 1wh6 h TRP 79 Cb 0.28 -0.23 -0.09 0.00 -2.10 0.00 0.00 29.16 27.02 1wh6 h TRP 79 CO -0.00 0.04 0.63 -0.07 -2.79 0.00 0.00 178.44 176.25 1wh6 h LEU 80 N 0.46 0.92 0.00 0.65 3.38 -1.46 -1.22 115.31 118.03 1wh6 h LEU 80 Ca 0.64 0.05 -0.05 0.00 0.09 0.00 0.00 57.88 58.61 1wh6 h LEU 80 Cb 1.44 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 42.06 1wh6 h LEU 80 CO -0.40 0.47 -0.90 -0.24 0.09 0.00 0.00 178.44 177.47 1wh6 n SER 81 N -4.63 1.88 0.20 -0.43 2.88 -0.22 -4.76 113.62 108.53 1wh6 n SER 81 Ca 0.19 0.48 0.12 0.00 -1.33 0.00 0.00 58.87 58.34 1wh6 n SER 81 Cb 0.37 -0.82 0.25 0.00 -0.75 0.00 0.00 64.21 63.26 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 -0.31 -3.47 116.42 111.76 1wh6 h ASP 82 Ca -0.07 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.38 1wh6 h ASP 82 Cb 0.84 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.89 1wh6 h ASP 82 CO -0.04 0.00 0.00 0.00 -2.88 0.00 0.00 179.24 176.32 1wh6 n GLN 83 N -2.93 0.00 -2.78 0.28 6.02 -0.47 -4.15 117.38 113.35 1wh6 n GLN 83 Ca 0.04 0.00 -0.02 0.00 -0.01 0.00 0.00 57.00 57.01 1wh6 n GLN 83 Cb 0.49 -3.32 -0.02 0.00 1.02 0.00 0.00 30.24 28.41 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 -6.34 0.00 1.08 4.32 -1.26 -4.88 117.00 109.92 1wh6 n LEU 84 Ca 0.00 1.61 0.00 0.00 -0.02 0.00 0.00 56.01 57.60 1wh6 n LEU 84 Cb 0.00 -2.89 0.00 0.00 -1.62 0.00 0.00 43.42 38.91 1wh6 n LEU 84 CO 0.00 -3.31 0.00 0.61 -1.22 0.00 0.00 177.39 173.47 1wh6 n GLY 85 N 1.42 0.00 2.05 -0.72 0.00 -1.26 -4.50 105.19 102.18 1wh6 n GLY 85 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 1wh6 n GLY 85 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1wh6 n GLN 86 N -0.07 0.00 -3.61 1.61 7.27 -1.26 -5.15 117.38 116.17 1wh6 n GLN 86 Ca 0.00 0.00 -0.09 0.00 0.07 0.00 0.00 57.00 56.98 1wh6 n GLN 86 Cb 0.00 0.00 -0.06 0.00 2.41 0.00 0.00 30.24 32.59 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wh6 s ALA 87 N -2.00 -1.97 0.18 1.69 0.00 -1.26 -5.14 121.76 113.26 1wh6 s ALA 87 Ca 0.00 1.72 -0.18 0.00 0.00 0.00 0.00 51.96 53.49 1wh6 s ALA 87 Cb 0.00 -1.08 0.04 0.00 0.00 0.00 0.00 23.12 22.07 1wh6 s ALA 87 CO 0.00 -0.27 0.52 0.54 0.00 0.00 0.00 175.76 176.55 1wh6 s VAL 88 N -0.52 0.03 0.00 0.00 0.11 -1.26 -5.04 120.40 113.72 1wh6 s VAL 88 Ca 0.01 -0.63 0.00 0.00 -2.93 0.00 0.00 61.98 58.43 1wh6 s VAL 88 Cb -0.02 -1.42 0.00 0.00 -1.53 0.00 0.00 36.38 33.40 1wh6 s VAL 88 CO -0.03 -0.13 0.00 0.61 -3.33 0.00 0.00 175.10 172.22 1wh6 n GLY 89 N -0.33 0.90 2.88 6.54 0.00 -1.26 -4.84 105.19 109.08 1wh6 n GLY 89 Ca -0.12 -0.62 -0.23 0.00 0.00 0.00 0.00 46.02 45.05 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 0.00 1.04 0.01 1.61 2.00 -1.26 -5.13 119.66 117.93 1wh6 s GLN 90 Ca 0.00 -0.12 0.00 0.00 -2.00 0.00 0.00 55.36 53.25 1wh6 s GLN 90 Cb 0.00 -1.12 -0.01 0.00 0.80 0.00 0.00 33.01 32.68 1wh6 s GLN 90 CO 0.00 -0.17 -0.03 -1.14 -0.50 0.00 0.00 175.29 173.45 1wh6 s GLN 91 N 1.37 0.25 0.14 1.67 0.74 -1.26 -5.08 119.66 117.50 1wh6 s GLN 91 Ca -0.03 -0.40 0.24 0.00 0.05 0.00 0.00 55.36 55.22 1wh6 s GLN 91 Cb -0.13 -0.03 0.41 0.00 1.10 0.00 0.00 33.01 34.35 1wh6 s GLN 91 CO -0.03 -0.00 1.39 -1.00 -0.55 0.00 0.00 175.29 175.10 1wh6 h PRO 92 N 5.23 0.00 -1.42 1.67 0.13 -2.04 -3.48 132.00 132.09 1wh6 h PRO 92 Ca -0.30 0.00 -0.40 0.00 -0.87 0.00 0.00 66.00 64.43 1wh6 h PRO 92 Cb 1.21 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.20 1wh6 h PRO 92 CO 0.45 0.00 -0.39 0.41 -0.23 0.00 0.00 178.00 178.24 1wh6 n GLY 93 N 1.33 1.46 3.84 1.56 0.00 -1.26 -4.93 105.19 107.18 1wh6 n GLY 93 Ca 0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.72 3.16 0.46 4.61 0.00 -1.26 -5.03 121.76 120.97 1wh6 s ALA 94 Ca 0.00 0.22 -0.25 0.00 0.00 0.00 0.00 51.96 51.93 1wh6 s ALA 94 Cb 0.00 -2.99 -0.08 0.00 0.00 0.00 0.00 23.12 20.05 1wh6 s ALA 94 CO 0.00 0.16 1.37 -1.13 0.00 0.00 0.00 175.76 176.16 1wh6 n SER 95 N -0.67 2.97 -3.69 0.00 3.41 -1.26 -5.03 113.62 109.34 1wh6 n SER 95 Ca 0.05 1.09 -0.10 0.00 -0.26 0.00 0.00 58.87 59.65 1wh6 n SER 95 Cb 0.54 -1.57 -0.10 0.00 -0.26 0.00 0.00 64.21 62.82 1wh6 n SER 95 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wh6 s SER 96 N -0.57 -0.60 0.13 4.04 0.01 -1.26 -5.15 113.70 110.30 1wh6 s SER 96 Ca 0.63 1.01 0.00 0.00 1.31 0.00 0.00 55.95 58.90 1wh6 s SER 96 Cb -0.46 0.90 0.00 0.00 0.21 0.00 0.00 66.02 66.67 1wh6 s SER 96 CO 0.56 -0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.62 1wh6 n GLY 97 N 4.15 -2.30 0.10 3.44 0.00 -1.26 -4.73 105.19 104.59 1wh6 n GLY 97 Ca -0.22 -1.39 0.04 0.00 0.00 0.00 0.00 46.02 44.46 1wh6 n GLY 97 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wh6 n PRO 98 N -2.86 0.62 -3.62 1.61 -0.04 -1.26 -5.04 135.00 124.40 1wh6 n PRO 98 Ca -0.01 0.18 -0.25 0.00 -0.04 0.00 0.00 63.50 63.38 1wh6 n PRO 98 Cb 0.17 -1.81 0.01 0.00 -0.04 0.00 0.00 33.50 31.83 1wh6 n PRO 98 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1wh6 n SER 99 N -2.81 -5.40 -3.80 3.54 2.88 -1.26 -5.04 113.62 101.73 1wh6 n SER 99 Ca -0.06 -0.64 -0.11 0.00 -1.33 0.00 0.00 58.87 56.72 1wh6 n SER 99 Cb 0.73 -2.17 -0.08 0.00 -0.75 0.00 0.00 64.21 61.95 1wh6 n SER 99 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1wh6 s SER 100 N -2.64 -0.05 0.00 -3.46 0.01 -1.26 -5.29 113.70 101.01 1wh6 s SER 100 Ca 0.10 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.09 1wh6 s SER 100 Cb -0.01 0.32 0.00 0.00 0.21 0.00 0.00 66.02 66.54 1wh6 s SER 100 CO 0.87 -0.58 0.00 0.61 0.41 0.00 0.00 173.24 174.55