#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh6 s SER 2 N 0.00 5.29 -0.07 1.61 0.01 -1.26 -5.06 113.70 114.21 1wh6 s SER 2 Ca 0.00 -0.55 -0.24 0.00 1.31 0.00 0.00 55.95 56.46 1wh6 s SER 2 Cb 0.00 -0.83 -0.20 0.00 0.21 0.00 0.00 66.02 65.20 1wh6 s SER 2 CO 0.00 -0.49 0.92 -1.28 0.41 0.00 0.00 173.24 172.80 1wh6 h SER 3 N 1.10 -0.05 0.00 2.44 0.87 -2.01 -3.50 113.55 112.39 1wh6 h SER 3 Ca -0.43 -0.61 0.00 0.00 -1.23 0.00 0.00 61.79 59.52 1wh6 h SER 3 Cb 1.26 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.23 1wh6 h SER 3 CO 0.57 0.63 0.00 0.61 -0.53 0.00 0.00 176.83 178.11 1wh6 n GLY 4 N 0.88 -0.50 0.97 5.77 0.00 -1.26 -5.12 105.19 105.94 1wh6 n GLY 4 Ca -0.08 -1.67 0.13 0.00 0.00 0.00 0.00 46.02 44.39 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 0.21 -5.78 -4.88 1.61 7.64 -1.26 -5.01 113.62 106.14 1wh6 n SER 5 Ca 0.00 0.52 -0.24 0.00 1.01 0.00 0.00 58.87 60.16 1wh6 n SER 5 Cb 0.00 -3.02 -0.02 0.00 -1.01 0.00 0.00 64.21 60.16 1wh6 n SER 5 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wh6 s SER 6 N -5.90 4.76 0.00 6.43 1.04 -1.26 -5.12 113.70 113.65 1wh6 s SER 6 Ca 0.00 -1.05 0.00 0.00 0.48 0.00 0.00 55.95 55.38 1wh6 s SER 6 Cb 0.00 0.00 0.00 0.00 0.10 0.00 0.00 66.02 66.12 1wh6 s SER 6 CO 0.00 -0.91 0.00 0.61 0.98 0.00 0.00 173.24 173.92 1wh6 n GLY 7 N -1.66 1.13 1.88 7.32 0.00 -1.26 -5.17 105.19 107.42 1wh6 n GLY 7 Ca 0.01 -1.64 -0.05 0.00 0.00 0.00 0.00 46.02 44.33 1wh6 n GLY 7 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1wh6 n GLN 8 N -1.63 0.53 -0.23 1.61 7.27 -1.26 -5.03 117.38 118.65 1wh6 n GLN 8 Ca 0.00 -1.20 0.32 0.00 0.07 0.00 0.00 57.00 56.18 1wh6 n GLN 8 Cb 0.00 1.41 0.72 0.00 2.41 0.00 0.00 30.24 34.78 1wh6 n GLN 8 CO 0.00 0.00 0.00 0.10 0.07 0.00 0.00 177.06 177.23 1wh6 h TYR 9 N 1.51 0.00 -0.67 3.69 -0.00 -1.99 -1.47 116.97 118.03 1wh6 h TYR 9 Ca -0.16 0.00 0.14 0.00 0.00 0.00 0.00 58.73 58.70 1wh6 h TYR 9 Cb 0.63 0.00 -0.10 0.00 0.00 0.00 0.00 36.73 37.26 1wh6 h TYR 9 CO 0.00 0.00 0.14 1.05 -0.00 0.00 0.00 178.16 179.35 1wh6 h GLU 10 N 0.00 0.24 -0.39 0.10 4.11 -2.00 -1.66 114.58 114.99 1wh6 h GLU 10 Ca 0.48 -0.01 0.01 0.00 0.07 0.00 0.00 59.36 59.91 1wh6 h GLU 10 Cb 2.10 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 31.28 1wh6 h GLU 10 CO -0.01 0.16 0.25 1.25 0.07 0.00 0.00 179.01 180.73 1wh6 h LEU 11 N 0.25 0.42 -0.65 3.06 6.46 -1.68 -1.29 115.31 121.88 1wh6 h LEU 11 Ca 0.37 -0.01 0.00 0.00 -0.12 0.00 0.00 57.88 58.12 1wh6 h LEU 11 Cb 0.59 -0.10 0.00 0.00 -0.73 0.00 0.00 40.66 40.42 1wh6 h LEU 11 CO -0.47 0.30 0.00 -1.22 -0.62 0.00 0.00 178.44 176.43 1wh6 n TYR 12 N -4.83 0.58 -0.06 1.25 4.02 -0.77 -1.84 117.16 115.50 1wh6 n TYR 12 Ca 0.00 0.24 -0.12 0.00 -0.01 0.00 0.00 57.90 58.01 1wh6 n TYR 12 Cb 0.03 -0.89 -0.06 0.00 -0.02 0.00 0.00 39.34 38.40 1wh6 n TYR 12 CO 0.00 0.00 0.00 0.52 -1.01 0.00 0.00 176.86 176.37 1wh6 h MET 13 N 0.00 0.33 0.30 -0.72 2.86 -0.34 -3.30 114.93 114.06 1wh6 h MET 13 Ca 0.00 -0.14 -0.01 0.00 -2.06 0.00 0.00 59.70 57.48 1wh6 h MET 13 Cb 0.25 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.90 1wh6 h MET 13 CO 0.00 0.64 -0.14 1.88 1.06 0.00 0.00 176.91 180.35 1wh6 h TYR 14 N -0.00 -0.37 -3.69 -0.22 0.05 -1.38 -3.46 116.97 107.90 1wh6 h TYR 14 Ca 0.04 -0.01 -0.43 0.00 0.05 0.00 0.00 58.73 58.38 1wh6 h TYR 14 Cb 0.54 0.12 0.18 0.00 1.01 0.00 0.00 36.73 38.59 1wh6 h TYR 14 CO 0.06 -0.12 0.22 0.50 -1.05 0.00 0.00 178.16 177.78 1wh6 s ARG 15 N -5.37 -0.58 0.33 4.88 3.00 -0.85 -5.11 118.95 115.25 1wh6 s ARG 15 Ca -0.15 -0.15 0.10 0.00 -1.00 0.00 0.00 55.73 54.53 1wh6 s ARG 15 Cb 0.03 -1.68 -0.06 0.00 0.00 0.00 0.00 34.95 33.25 1wh6 s ARG 15 CO 0.60 -3.27 -0.09 -1.21 0.00 0.00 0.00 175.30 171.33 1wh6 s GLU 16 N -5.53 1.86 -0.08 5.12 2.02 -1.26 -4.91 118.70 115.91 1wh6 s GLU 16 Ca 0.71 -1.84 -0.19 0.00 0.02 0.00 0.00 54.97 53.67 1wh6 s GLU 16 Cb -0.08 -1.78 0.04 0.00 0.10 0.00 0.00 34.13 32.41 1wh6 s GLU 16 CO 0.55 0.19 0.45 0.54 0.02 0.00 0.00 175.26 177.01 1wh6 s VAL 17 N -2.56 0.02 -0.87 2.63 0.11 -1.26 -5.11 120.40 113.37 1wh6 s VAL 17 Ca 0.32 -0.20 -0.24 0.00 -2.93 0.00 0.00 61.98 58.93 1wh6 s VAL 17 Cb 0.00 -0.71 0.05 0.00 -1.53 0.00 0.00 36.38 34.19 1wh6 s VAL 17 CO 0.17 -0.11 1.32 -0.62 -3.33 0.00 0.00 175.10 172.53 1wh6 s ASP 18 N -0.72 6.34 0.48 3.54 2.15 -1.26 -4.80 116.67 122.40 1wh6 s ASP 18 Ca -0.08 -1.02 0.17 0.00 0.43 0.00 0.00 52.55 52.05 1wh6 s ASP 18 Cb -0.03 -2.54 1.16 0.00 -0.30 0.00 0.00 42.92 41.20 1wh6 s ASP 18 CO 0.04 -1.62 2.05 0.71 -0.17 0.00 0.00 175.17 176.18 1wh6 h THR 19 N 6.35 0.99 0.30 1.71 1.35 -1.99 -0.29 112.91 121.34 1wh6 h THR 19 Ca -0.04 -0.48 -0.01 0.00 -0.55 0.00 0.00 66.41 65.33 1wh6 h THR 19 Cb 1.03 1.26 0.00 0.00 -1.73 0.00 0.00 68.15 68.72 1wh6 h THR 19 CO 1.33 0.13 -0.14 -0.07 -0.25 0.00 0.00 175.52 176.52 1wh6 h LEU 20 N 0.00 -0.34 -1.49 3.87 -0.00 -1.89 -1.49 115.31 113.97 1wh6 h LEU 20 Ca -0.00 -0.20 0.00 0.00 -0.00 0.00 0.00 57.88 57.68 1wh6 h LEU 20 Cb 0.25 0.09 -0.03 0.00 -0.00 0.00 0.00 40.66 40.97 1wh6 h LEU 20 CO 0.02 0.11 0.34 -0.08 -0.00 0.00 0.00 178.44 178.82 1wh6 h GLU 21 N -0.88 0.67 0.24 1.13 4.22 -1.93 -1.74 114.58 116.29 1wh6 h GLU 21 Ca -0.04 -0.04 -0.00 0.00 0.08 0.00 0.00 59.36 59.36 1wh6 h GLU 21 Cb 0.52 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.60 1wh6 h GLU 21 CO 0.07 0.45 -0.20 1.25 -2.18 0.00 0.00 179.01 178.40 1wh6 h LEU 22 N 0.69 -0.51 -0.76 1.64 5.85 -0.99 0.11 115.31 121.35 1wh6 h LEU 22 Ca 0.19 0.04 0.09 0.00 0.84 0.00 0.00 57.88 59.04 1wh6 h LEU 22 Cb -0.08 0.17 -0.07 0.00 0.37 0.00 0.00 40.66 41.05 1wh6 h LEU 22 CO -0.04 -0.30 0.41 0.71 -0.34 0.00 0.00 178.44 178.89 1wh6 h THR 23 N -0.45 0.89 0.12 1.05 1.35 -0.73 -1.09 112.91 114.06 1wh6 h THR 23 Ca -0.01 -0.24 0.01 0.00 -0.55 0.00 0.00 66.41 65.62 1wh6 h THR 23 Cb 0.40 0.12 -0.05 0.00 -1.73 0.00 0.00 68.15 66.90 1wh6 h THR 23 CO -0.02 0.13 -0.53 0.03 -0.25 0.00 0.00 175.52 174.88 1wh6 h ARG 24 N 0.71 -0.73 -0.90 4.72 -0.00 -0.66 0.11 114.38 117.62 1wh6 h ARG 24 Ca 0.37 0.05 0.02 0.00 -0.50 0.00 0.00 59.98 59.91 1wh6 h ARG 24 Cb 0.34 0.17 -0.05 0.00 0.00 0.00 0.00 29.97 30.43 1wh6 h ARG 24 CO -0.25 -0.49 0.59 1.96 0.00 0.00 0.00 179.97 181.79 1wh6 h GLN 25 N -0.76 1.15 0.53 0.04 1.08 -0.44 -0.13 115.11 116.58 1wh6 h GLN 25 Ca -0.01 -0.07 -0.03 0.00 -1.45 0.00 0.00 58.65 57.10 1wh6 h GLN 25 Cb 0.76 -0.26 0.01 0.00 -0.05 0.00 0.00 27.48 27.94 1wh6 h GLN 25 CO -0.29 0.76 -0.25 0.28 -0.95 0.00 0.00 178.83 178.38 1wh6 h VAL 26 N 1.19 0.47 -0.97 -0.54 2.07 -0.95 -0.70 116.25 116.81 1wh6 h VAL 26 Ca 0.34 -0.12 0.10 0.00 0.82 0.00 0.00 66.70 67.85 1wh6 h VAL 26 Cb -0.09 0.52 -0.08 0.00 -1.52 0.00 0.00 31.29 30.12 1wh6 h VAL 26 CO -0.09 0.02 0.62 0.11 0.02 0.00 0.00 177.57 178.25 1wh6 h LYS 27 N -0.78 0.97 0.58 1.57 1.57 -0.40 0.04 116.57 120.12 1wh6 h LYS 27 Ca -0.07 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 1wh6 h LYS 27 Cb 0.58 -0.22 0.01 0.00 0.08 0.00 0.00 32.23 32.67 1wh6 h LYS 27 CO 0.12 0.64 -0.28 0.93 -0.57 0.00 0.00 179.45 180.29 1wh6 h GLU 28 N 1.00 -0.75 -0.44 3.15 5.08 -0.89 -2.22 114.58 119.50 1wh6 h GLU 28 Ca 0.46 0.05 0.06 0.00 -1.00 0.00 0.00 59.36 58.93 1wh6 h GLU 28 Cb 0.42 0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1wh6 h GLU 28 CO -0.22 -0.50 0.30 -0.22 -1.00 0.00 0.00 179.01 177.36 1wh6 h LYS 29 N -0.93 0.36 0.72 2.33 3.64 -0.68 0.12 116.57 122.13 1wh6 h LYS 29 Ca -0.08 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.24 1wh6 h LYS 29 Cb 0.60 -0.08 0.01 0.00 -0.41 0.00 0.00 32.23 32.34 1wh6 h LYS 29 CO 0.13 0.24 -0.35 -0.07 -2.27 0.00 0.00 179.45 177.14 1wh6 h LEU 30 N 0.37 -0.82 -1.57 5.20 3.38 -1.09 -3.23 115.31 117.56 1wh6 h LEU 30 Ca 0.19 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 1wh6 h LEU 30 Cb 0.29 0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.23 1wh6 h LEU 30 CO -0.05 -0.45 0.15 0.00 0.09 0.00 0.00 178.44 178.18 1wh6 h ALA 31 N -1.16 1.67 -0.34 1.53 0.00 -0.67 -0.05 119.26 120.25 1wh6 h ALA 31 Ca -0.10 -0.07 0.10 0.00 0.00 0.00 0.00 54.91 54.84 1wh6 h ALA 31 Cb 0.75 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1wh6 h ALA 31 CO 0.16 0.27 0.29 -0.22 0.00 0.00 0.00 179.25 179.76 1wh6 h LYS 32 N 0.44 0.00 -0.27 0.00 3.11 -0.85 -0.53 116.57 118.46 1wh6 h LYS 32 Ca 0.11 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.95 1wh6 h LYS 32 Cb 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.29 1wh6 h LYS 32 CO -0.02 0.00 0.00 0.09 -2.81 0.00 0.00 179.45 176.71 1wh6 n ASN 33 N -4.08 2.71 -0.52 4.20 3.02 -0.55 -4.99 115.26 115.04 1wh6 n ASN 33 Ca 0.05 -1.98 -0.07 0.00 -0.03 0.00 0.00 54.58 52.56 1wh6 n ASN 33 Cb 0.46 -0.18 -0.03 0.00 -0.61 0.00 0.00 39.78 39.42 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 0.33 0.86 3.61 7.41 0.00 -0.21 -4.95 105.19 112.24 1wh6 n GLY 34 Ca 0.09 -0.33 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.06 3.94 -0.33 -0.61 1.01 -0.14 -4.92 121.20 118.08 1wh6 s ILE 35 Ca 0.00 0.99 -0.27 0.00 0.00 0.00 0.00 60.65 61.37 1wh6 s ILE 35 Cb 0.00 -4.14 -0.06 0.00 0.01 0.00 0.00 42.46 38.28 1wh6 s ILE 35 CO 0.00 -0.64 2.29 0.00 0.00 0.00 0.00 174.94 176.59 1wh6 h GLN 37 N 16.82 0.52 -0.09 0.00 7.50 -1.96 0.31 115.11 138.21 1wh6 h GLN 37 Ca -0.34 -0.03 -0.00 0.00 0.50 0.00 0.00 58.65 58.77 1wh6 h GLN 37 Cb 1.25 -0.12 -0.00 0.00 0.05 0.00 0.00 27.48 28.66 1wh6 h GLN 37 CO 1.04 0.34 0.05 -0.09 -1.50 0.00 0.00 178.83 178.67 1wh6 h ARG 38 N 0.53 0.12 -0.02 1.46 2.43 -1.89 -2.20 114.38 114.82 1wh6 h ARG 38 Ca 0.41 -0.01 -0.18 0.00 -0.81 0.00 0.00 59.98 59.38 1wh6 h ARG 38 Cb 0.82 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.33 1wh6 h ARG 38 CO -0.16 0.15 -0.80 0.82 -1.51 0.00 0.00 179.97 178.48 1wh6 h ILE 39 N 0.05 1.46 -0.26 1.20 2.04 -1.57 -2.66 117.51 117.78 1wh6 h ILE 39 Ca 0.03 -2.43 0.06 0.00 1.00 0.00 0.00 64.86 63.52 1wh6 h ILE 39 Cb 0.07 2.33 -0.07 0.00 -0.74 0.00 0.00 36.82 38.41 1wh6 h ILE 39 CO -0.00 0.71 -0.23 0.15 0.00 0.00 0.00 178.15 178.77 1wh6 h PHE 40 N 0.13 -0.62 -0.01 1.37 3.57 -0.86 0.16 116.94 120.68 1wh6 h PHE 40 Ca -0.03 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 1wh6 h PHE 40 Cb 1.39 0.31 -0.00 0.00 2.79 0.00 0.00 35.95 40.44 1wh6 h PHE 40 CO 0.03 -0.31 -0.09 0.78 -2.23 0.00 0.00 178.31 176.49 1wh6 h GLY 41 N -0.23 0.01 0.88 2.40 0.00 -1.28 0.24 103.07 105.10 1wh6 h GLY 41 Ca 0.14 -0.00 -0.19 0.00 0.00 0.00 0.00 47.33 47.28 1wh6 h GLY 41 CO -0.40 0.00 -0.74 1.05 0.00 0.00 0.00 176.54 176.46 1wh6 h GLU 42 N 0.01 0.47 0.00 4.80 4.11 -0.77 0.11 114.58 123.31 1wh6 h GLU 42 Ca 0.00 -0.53 -0.25 0.00 0.07 0.00 0.00 59.36 58.66 1wh6 h GLU 42 Cb 0.16 0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.52 1wh6 h GLU 42 CO 0.01 1.18 -1.95 1.63 0.07 0.00 0.00 179.01 179.95 1wh6 n LYS 43 N -4.12 0.66 -0.07 1.06 5.02 -0.11 -3.82 118.16 116.78 1wh6 n LYS 43 Ca -0.11 0.08 -0.06 0.00 -2.02 0.00 0.00 58.31 56.19 1wh6 n LYS 43 Cb 0.74 -1.64 -0.02 0.00 -0.02 0.00 0.00 35.03 34.09 1wh6 n LYS 43 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1wh6 n VAL 44 N -2.76 1.21 0.66 -0.18 0.31 0.84 -4.72 118.33 113.69 1wh6 n VAL 44 Ca -0.20 0.23 0.13 0.00 -0.01 0.00 0.00 64.34 64.49 1wh6 n VAL 44 Cb 0.96 -2.22 0.33 0.00 -0.91 0.00 0.00 33.84 32.01 1wh6 n VAL 44 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1wh6 n LEU 45 N -4.15 0.68 -2.12 7.52 4.77 -1.02 -4.77 117.00 117.90 1wh6 n LEU 45 Ca -0.09 0.41 -0.18 0.00 -0.03 0.00 0.00 56.01 56.11 1wh6 n LEU 45 Cb 0.35 -0.28 -0.01 0.00 -2.33 0.00 0.00 43.42 41.15 1wh6 n LEU 45 CO 0.14 -0.10 -0.22 0.61 -1.33 0.00 0.00 177.39 176.49 1wh6 n GLY 46 N 1.35 -0.38 3.87 -0.72 0.00 0.28 -4.73 105.19 104.85 1wh6 n GLY 46 Ca 0.05 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.73 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 -5.30 4.02 0.32 0.99 1.43 -0.67 -4.90 118.68 114.57 1wh6 s LEU 47 Ca 0.02 -0.09 -0.29 0.00 -1.03 0.00 0.00 54.13 52.75 1wh6 s LEU 47 Cb -0.01 -2.57 -0.12 0.00 0.03 0.00 0.00 46.19 43.52 1wh6 s LEU 47 CO 0.02 -0.01 1.31 -1.20 0.23 0.00 0.00 176.35 176.70 1wh6 n SER 48 N -0.99 2.78 -0.31 2.29 7.64 -1.26 -3.99 113.62 119.79 1wh6 n SER 48 Ca -0.08 1.20 0.12 0.00 1.01 0.00 0.00 58.87 61.11 1wh6 n SER 48 Cb 0.56 -1.48 0.35 0.00 -1.01 0.00 0.00 64.21 62.64 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 2.87 0.72 0.00 1.43 4.20 -1.93 0.88 115.11 123.28 1wh6 h GLN 49 Ca -0.46 -0.04 -0.21 0.00 0.06 0.00 0.00 58.65 57.99 1wh6 h GLN 49 Cb 1.28 -0.16 -0.03 0.00 0.30 0.00 0.00 27.48 28.86 1wh6 h GLN 49 CO 0.65 0.48 -1.21 0.78 -0.67 0.00 0.00 178.83 178.86 1wh6 h GLY 50 N 0.74 0.00 0.87 3.46 0.00 -1.92 -3.27 103.07 102.96 1wh6 h GLY 50 Ca 0.49 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.82 1wh6 h GLY 50 CO -0.26 0.00 -0.15 1.76 0.00 0.00 0.00 176.54 177.90 1wh6 h SER 51 N 0.00 -0.38 -0.00 0.19 0.02 -1.19 -0.67 113.55 111.52 1wh6 h SER 51 Ca -0.12 0.03 -0.05 0.00 -0.84 0.00 0.00 61.79 60.82 1wh6 h SER 51 Cb 1.77 0.12 -0.01 0.00 0.14 0.00 0.00 62.40 64.42 1wh6 h SER 51 CO 0.09 -0.23 -0.11 1.62 -1.14 0.00 0.00 176.83 177.06 1wh6 h VAL 52 N -0.35 1.17 -0.33 2.27 3.04 -1.58 0.14 116.25 120.61 1wh6 h VAL 52 Ca -0.01 -0.74 0.00 0.00 -1.01 0.00 0.00 66.70 64.94 1wh6 h VAL 52 Cb 0.31 1.17 -0.02 0.00 -2.01 0.00 0.00 31.29 30.75 1wh6 h VAL 52 CO -0.01 0.23 0.21 -1.28 -1.01 0.00 0.00 177.57 175.72 1wh6 h SER 53 N 0.24 0.37 -0.39 3.17 0.87 -1.45 0.25 113.55 116.62 1wh6 h SER 53 Ca 0.05 -0.01 -0.12 0.00 -1.23 0.00 0.00 61.79 60.48 1wh6 h SER 53 Cb 0.35 -0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.21 1wh6 h SER 53 CO 0.02 0.27 -0.23 0.44 -0.53 0.00 0.00 176.83 176.79 1wh6 h ASP 54 N 0.44 0.88 0.10 6.23 3.32 -0.78 -3.07 116.42 123.53 1wh6 h ASP 54 Ca 0.12 -0.42 -0.00 0.00 0.02 0.00 0.00 57.03 56.75 1wh6 h ASP 54 Cb -0.04 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.26 1wh6 h ASP 54 CO -0.03 1.11 -0.05 -0.03 -1.72 0.00 0.00 179.24 178.52 1wh6 h MET 55 N 0.65 -0.13 -0.08 3.56 4.05 0.04 0.35 114.93 123.37 1wh6 h MET 55 Ca 0.08 0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.47 1wh6 h MET 55 Cb 0.80 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.62 1wh6 h MET 55 CO 0.07 -0.09 -0.15 -0.07 0.23 0.00 0.00 176.91 176.90 1wh6 h LEU 56 N -0.14 0.12 0.10 3.39 3.38 -1.10 -1.95 115.31 119.12 1wh6 h LEU 56 Ca -0.01 -0.02 -0.32 0.00 0.09 0.00 0.00 57.88 57.62 1wh6 h LEU 56 Cb 0.11 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1wh6 h LEU 56 CO 0.02 0.29 -1.68 0.28 0.09 0.00 0.00 178.44 177.43 1wh6 h SER 57 N 0.12 0.32 -2.01 -0.43 0.02 -1.28 -3.43 113.55 106.87 1wh6 h SER 57 Ca 0.03 -0.55 -0.54 0.00 -0.84 0.00 0.00 61.79 59.89 1wh6 h SER 57 Cb 0.35 -0.11 -0.39 0.00 0.14 0.00 0.00 62.40 62.39 1wh6 h SER 57 CO 0.02 1.47 -1.11 -2.11 -1.14 0.00 0.00 176.83 173.96 1wh6 n ARG 58 N -3.38 0.91 -0.83 3.45 1.85 0.12 -5.09 116.66 113.68 1wh6 n ARG 58 Ca -0.20 -3.36 -0.30 0.00 -1.00 0.00 0.00 57.85 52.99 1wh6 n ARG 58 Cb 1.05 -1.43 0.18 0.00 -1.05 0.00 0.00 32.46 31.21 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 -1.68 0.49 0.25 2.89 0.04 -0.73 -4.66 135.00 131.60 1wh6 s PRO 59 Ca 0.37 1.06 0.06 0.00 0.04 0.00 0.00 61.00 62.54 1wh6 s PRO 59 Cb 0.23 -1.70 -0.03 0.00 0.04 0.00 0.00 34.50 33.03 1wh6 s PRO 59 CO -0.10 -2.84 0.25 0.15 0.04 0.00 0.00 177.00 174.51 1wh6 s LYS 60 N -4.69 3.08 0.52 4.56 1.02 -1.26 -5.03 119.74 117.95 1wh6 s LYS 60 Ca 0.66 -0.97 -0.19 0.00 0.02 0.00 0.00 55.97 55.49 1wh6 s LYS 60 Cb -0.22 -2.66 -0.07 0.00 -0.52 0.00 0.00 37.83 34.36 1wh6 s LYS 60 CO 0.60 0.39 1.05 -1.25 -0.92 0.00 0.00 175.35 175.22 1wh6 s PRO 61 N -3.89 3.61 0.23 -1.68 0.04 -1.26 -4.83 135.00 127.22 1wh6 s PRO 61 Ca 0.34 1.32 -0.07 0.00 0.04 0.00 0.00 61.00 62.63 1wh6 s PRO 61 Cb -0.08 -2.07 0.25 0.00 0.04 0.00 0.00 34.50 32.64 1wh6 s PRO 61 CO 0.26 -0.58 1.87 2.35 0.04 0.00 0.00 177.00 180.94 1wh6 h TRP 62 N 1.17 1.01 0.00 0.56 2.91 -1.91 -1.79 115.95 117.89 1wh6 h TRP 62 Ca -0.49 0.03 -0.03 0.00 1.13 0.00 0.00 58.89 59.53 1wh6 h TRP 62 Cb 1.22 -0.33 -0.00 0.00 -0.51 0.00 0.00 29.16 29.54 1wh6 h TRP 62 CO 0.57 0.58 -0.12 1.03 -1.03 0.00 0.00 178.44 179.46 1wh6 h SER 63 N 1.04 0.00 0.15 2.65 0.87 -1.98 -2.65 113.55 113.64 1wh6 h SER 63 Ca 0.34 0.00 -0.26 0.00 -1.23 0.00 0.00 61.79 60.63 1wh6 h SER 63 Cb 0.01 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 61.99 1wh6 h SER 63 CO -0.12 0.12 -1.08 0.11 -0.53 0.00 0.00 176.83 175.34 1wh6 h LYS 64 N 0.00 0.59 -6.32 2.24 1.79 -1.71 -3.43 116.57 109.73 1wh6 h LYS 64 Ca -0.00 -0.68 -0.55 0.00 -2.18 0.00 0.00 60.65 57.24 1wh6 h LYS 64 Cb 0.47 0.20 -0.02 0.00 -1.58 0.00 0.00 32.23 31.31 1wh6 h LYS 64 CO 0.02 1.28 0.71 -0.51 -1.08 0.00 0.00 179.45 179.86 1wh6 s LEU 65 N -7.90 4.28 0.00 2.94 1.43 -1.00 -5.05 118.68 113.38 1wh6 s LEU 65 Ca -0.08 1.84 0.03 0.00 -1.03 0.00 0.00 54.13 54.89 1wh6 s LEU 65 Cb 0.07 -3.56 0.07 0.00 0.03 0.00 0.00 46.19 42.81 1wh6 s LEU 65 CO 0.91 -0.59 0.56 1.07 0.23 0.00 0.00 176.35 178.53 1wh6 n THR 66 N 4.61 0.00 -0.04 5.49 5.66 -1.26 -4.74 114.28 124.00 1wh6 n THR 66 Ca 0.11 -1.11 -0.01 0.00 -3.05 0.00 0.00 64.05 59.99 1wh6 n THR 66 Cb 0.46 -0.87 -0.01 0.00 -1.55 0.00 0.00 70.33 68.36 1wh6 n THR 66 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1wh6 n GLN 67 N -1.96 -0.04 -0.02 1.09 1.13 -1.26 -0.23 117.38 116.08 1wh6 n GLN 67 Ca 0.10 0.62 0.00 0.00 -1.94 0.00 0.00 57.00 55.79 1wh6 n GLN 67 Cb 0.37 -0.93 0.31 0.00 0.11 0.00 0.00 30.24 30.10 1wh6 n GLN 67 CO 0.00 0.00 0.00 0.87 -1.44 0.00 0.00 177.06 176.49 1wh6 h LYS 68 N 0.00 0.58 0.00 -1.09 1.57 -2.00 0.52 116.57 116.15 1wh6 h LYS 68 Ca 0.01 -0.10 -0.08 0.00 -1.87 0.00 0.00 60.65 58.61 1wh6 h LYS 68 Cb 0.04 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 1wh6 h LYS 68 CO -0.08 0.53 -0.39 0.78 -0.57 0.00 0.00 179.45 179.72 1wh6 h GLY 69 N 0.80 0.00 1.44 3.86 0.00 -0.97 -3.05 103.07 105.15 1wh6 h GLY 69 Ca 0.13 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.28 1wh6 h GLY 69 CO -0.00 0.00 -1.14 3.21 0.00 0.00 0.00 176.54 178.61 1wh6 h ARG 70 N 0.00 0.00 -0.84 4.80 3.08 0.53 -3.40 114.38 118.56 1wh6 h ARG 70 Ca -0.00 0.00 0.17 0.00 0.07 0.00 0.00 59.98 60.22 1wh6 h ARG 70 Cb 0.70 0.00 -0.16 0.00 0.08 0.00 0.00 29.97 30.60 1wh6 h ARG 70 CO 0.05 0.50 -0.17 0.93 -1.07 0.00 0.00 179.97 180.22 1wh6 h GLU 71 N 0.00 0.01 -0.33 0.04 5.08 -0.83 0.32 114.58 118.88 1wh6 h GLU 71 Ca -0.11 -0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.20 1wh6 h GLU 71 Cb 1.63 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.87 1wh6 h GLU 71 CO 0.07 0.01 0.02 -1.00 -1.00 0.00 0.00 179.01 177.11 1wh6 h PRO 72 N 0.01 0.56 -0.78 2.33 0.13 -1.77 -2.32 132.00 130.16 1wh6 h PRO 72 Ca 0.42 -0.17 0.04 0.00 -0.87 0.00 0.00 66.00 65.42 1wh6 h PRO 72 Cb 0.67 -0.06 -0.05 0.00 0.13 0.00 0.00 31.00 31.69 1wh6 h PRO 72 CO -0.84 0.68 0.51 0.74 -0.23 0.00 0.00 178.00 178.86 1wh6 h PHE 73 N 0.37 0.91 -0.20 1.56 -1.00 -1.11 -0.05 116.94 117.42 1wh6 h PHE 73 Ca 0.09 0.02 -0.02 0.00 2.81 0.00 0.00 57.97 60.88 1wh6 h PHE 73 Cb 0.41 -0.30 -0.01 0.00 3.61 0.00 0.00 35.95 39.66 1wh6 h PHE 73 CO 0.03 0.51 0.07 0.82 -1.61 0.00 0.00 178.31 178.13 1wh6 h ILE 74 N 0.93 1.18 -0.74 -0.55 2.04 -0.40 0.23 117.51 120.21 1wh6 h ILE 74 Ca 0.32 -0.57 -0.01 0.00 1.00 0.00 0.00 64.86 65.59 1wh6 h ILE 74 Cb 0.10 1.19 -0.04 0.00 -0.74 0.00 0.00 36.82 37.33 1wh6 h ILE 74 CO -0.10 0.18 0.40 0.03 0.00 0.00 0.00 178.15 178.66 1wh6 h ARG 75 N 0.16 1.03 -0.52 2.37 3.08 -0.86 -0.60 114.38 119.02 1wh6 h ARG 75 Ca 0.07 -0.11 0.07 0.00 0.07 0.00 0.00 59.98 60.08 1wh6 h ARG 75 Cb 0.22 -0.20 -0.06 0.00 0.08 0.00 0.00 29.97 30.00 1wh6 h ARG 75 CO -0.00 0.75 0.18 1.98 -1.07 0.00 0.00 179.97 181.81 1wh6 h MET 76 N 1.03 0.34 -0.33 0.04 4.05 -0.47 0.10 114.93 119.70 1wh6 h MET 76 Ca 0.26 -0.02 -0.08 0.00 -0.28 0.00 0.00 59.70 59.58 1wh6 h MET 76 Cb 0.03 -0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 30.74 1wh6 h MET 76 CO -0.04 0.23 -0.09 1.96 0.23 0.00 0.00 176.91 179.19 1wh6 h GLN 77 N 0.36 0.65 0.05 0.39 4.20 -0.06 -2.86 115.11 117.84 1wh6 h GLN 77 Ca 0.25 -0.26 -0.00 0.00 0.06 0.00 0.00 58.65 58.71 1wh6 h GLN 77 Cb 0.28 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1wh6 h GLN 77 CO -0.26 0.83 -0.02 -0.07 -0.67 0.00 0.00 178.83 178.63 1wh6 h LEU 78 N 0.43 -0.06 -1.54 1.46 3.38 -1.08 -3.22 115.31 114.69 1wh6 h LEU 78 Ca 0.08 -0.43 0.32 0.00 0.09 0.00 0.00 57.88 57.94 1wh6 h LEU 78 Cb 0.60 0.01 -0.09 0.00 0.09 0.00 0.00 40.66 41.27 1wh6 h LEU 78 CO 0.04 0.42 0.77 -0.25 0.09 0.00 0.00 178.44 179.50 1wh6 h TRP 79 N -0.55 0.46 -0.96 1.13 7.01 -0.98 0.23 115.95 122.29 1wh6 h TRP 79 Ca -0.01 0.02 0.12 0.00 2.11 0.00 0.00 58.89 61.13 1wh6 h TRP 79 Cb 0.49 -0.13 -0.09 0.00 -2.10 0.00 0.00 29.16 27.33 1wh6 h TRP 79 CO 0.08 -0.01 0.59 -0.07 -2.79 0.00 0.00 178.44 176.24 1wh6 h LEU 80 N 0.23 0.84 0.01 0.65 3.38 -1.51 -0.23 115.31 118.67 1wh6 h LEU 80 Ca 0.64 0.06 -0.40 0.00 0.09 0.00 0.00 57.88 58.26 1wh6 h LEU 80 Cb 1.95 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 42.53 1wh6 h LEU 80 CO -0.24 0.43 -2.31 -0.24 0.09 0.00 0.00 178.44 176.16 1wh6 n SER 81 N -4.68 1.97 -0.09 -0.43 2.88 -0.36 -4.75 113.62 108.17 1wh6 n SER 81 Ca 0.18 0.17 -0.03 0.00 -1.33 0.00 0.00 58.87 57.86 1wh6 n SER 81 Cb 0.37 -0.70 0.19 0.00 -0.75 0.00 0.00 64.21 63.31 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 -0.54 0.70 0.00 -3.46 1.82 -0.58 -3.47 116.42 110.89 1wh6 h ASP 82 Ca -0.59 -0.16 0.00 0.00 -0.39 0.00 0.00 57.03 55.89 1wh6 h ASP 82 Cb 1.72 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 41.54 1wh6 h ASP 82 CO -0.23 0.77 0.00 0.00 -1.61 0.00 0.00 179.24 178.17 1wh6 n GLN 83 N -4.23 0.00 -2.41 0.28 6.02 -0.10 -4.23 117.38 112.71 1wh6 n GLN 83 Ca 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 57.00 57.00 1wh6 n GLN 83 Cb 0.29 -3.47 -0.01 0.00 1.02 0.00 0.00 30.24 28.07 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 -4.24 -0.29 1.08 4.32 -1.26 -4.85 117.00 111.76 1wh6 n LEU 84 Ca 0.00 1.92 0.19 0.00 -0.02 0.00 0.00 56.01 58.10 1wh6 n LEU 84 Cb 0.00 -2.48 0.47 0.00 -1.62 0.00 0.00 43.42 39.80 1wh6 n LEU 84 CO 0.00 -2.70 1.22 1.23 -1.22 0.00 0.00 177.39 175.92 1wh6 h GLY 85 N 4.31 1.13 0.00 -0.72 0.00 -2.02 -3.39 103.07 102.38 1wh6 h GLY 85 Ca -0.11 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.00 1wh6 h GLY 85 CO 0.00 -0.05 0.00 -1.06 0.00 0.00 0.00 176.54 175.44 1wh6 n GLN 86 N -4.59 0.00 -3.49 4.80 6.02 -1.26 -5.16 117.38 113.70 1wh6 n GLN 86 Ca 0.22 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 57.07 1wh6 n GLN 86 Cb 0.72 0.00 -0.04 0.00 1.02 0.00 0.00 30.24 31.94 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 -1.73 -0.18 -1.58 0.00 -1.26 -5.01 121.76 110.00 1wh6 s ALA 87 Ca 0.00 1.01 -0.07 0.00 0.00 0.00 0.00 51.96 52.90 1wh6 s ALA 87 Cb 0.00 0.30 0.08 0.00 0.00 0.00 0.00 23.12 23.50 1wh6 s ALA 87 CO 0.00 -0.54 0.40 0.08 0.00 0.00 0.00 175.76 175.70 1wh6 s VAL 88 N -2.32 -0.47 0.00 0.00 1.01 -1.26 -5.00 120.40 112.35 1wh6 s VAL 88 Ca -0.04 0.16 0.00 0.00 0.00 0.00 0.00 61.98 62.10 1wh6 s VAL 88 Cb -0.01 -0.63 0.00 0.00 0.00 0.00 0.00 36.38 35.75 1wh6 s VAL 88 CO -0.01 0.07 0.00 0.61 0.00 0.00 0.00 175.10 175.77 1wh6 n GLY 89 N 5.11 1.05 3.88 4.51 0.00 -1.26 -4.97 105.19 113.51 1wh6 n GLY 89 Ca -0.12 -0.37 -0.30 0.00 0.00 0.00 0.00 46.02 45.23 1wh6 n GLY 89 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wh6 s GLN 90 N -2.49 3.73 0.23 1.61 -0.21 -1.26 -4.59 119.66 116.68 1wh6 s GLN 90 Ca 0.00 0.52 0.08 0.00 0.02 0.00 0.00 55.36 55.98 1wh6 s GLN 90 Cb 0.00 -2.30 -0.05 0.00 1.00 0.00 0.00 33.01 31.66 1wh6 s GLN 90 CO 0.00 -0.19 -0.13 -0.65 -2.12 0.00 0.00 175.29 172.20 1wh6 s GLN 91 N -4.28 1.43 0.93 2.91 -0.21 -1.26 -5.11 119.66 114.07 1wh6 s GLN 91 Ca 0.52 -1.66 -0.14 0.00 0.02 0.00 0.00 55.36 54.10 1wh6 s GLN 91 Cb -0.10 -1.22 0.16 0.00 1.00 0.00 0.00 33.01 32.85 1wh6 s GLN 91 CO 0.38 0.17 1.18 -1.25 -2.12 0.00 0.00 175.29 173.65 1wh6 s PRO 92 N -3.65 0.94 0.00 2.91 0.04 -1.26 -5.01 135.00 128.98 1wh6 s PRO 92 Ca 0.25 0.06 0.00 0.00 0.04 0.00 0.00 61.00 61.35 1wh6 s PRO 92 Cb -0.00 -1.84 0.00 0.00 0.04 0.00 0.00 34.50 32.70 1wh6 s PRO 92 CO 0.09 -2.29 0.00 0.41 0.04 0.00 0.00 177.00 175.25 1wh6 n GLY 93 N -2.65 -0.36 3.09 0.56 0.00 -1.26 -5.11 105.19 99.46 1wh6 n GLY 93 Ca 0.09 -2.25 -0.18 0.00 0.00 0.00 0.00 46.02 43.69 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 -0.66 -2.75 -1.15 4.61 0.00 -1.26 -4.98 120.51 114.33 1wh6 n ALA 94 Ca 0.00 0.75 -0.35 0.00 0.00 0.00 0.00 53.44 53.85 1wh6 n ALA 94 Cb 0.00 -2.79 0.10 0.00 0.00 0.00 0.00 19.45 16.76 1wh6 n ALA 94 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1wh6 n SER 95 N -0.06 -0.36 -4.70 0.00 3.41 -1.26 -5.00 113.62 105.65 1wh6 n SER 95 Ca 0.03 0.56 -0.33 0.00 -0.26 0.00 0.00 58.87 58.87 1wh6 n SER 95 Cb 0.50 -1.34 0.13 0.00 -0.26 0.00 0.00 64.21 63.23 1wh6 n SER 95 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1wh6 s SER 96 N -1.80 3.61 0.00 4.04 1.04 -1.26 -5.04 113.70 114.29 1wh6 s SER 96 Ca 0.68 2.25 0.00 0.00 0.48 0.00 0.00 55.95 59.35 1wh6 s SER 96 Cb -0.31 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.24 1wh6 s SER 96 CO 0.56 -2.65 0.00 0.61 0.98 0.00 0.00 173.24 172.74 1wh6 n GLY 97 N 0.19 0.21 3.80 7.32 0.00 -1.26 -5.18 105.19 110.27 1wh6 n GLY 97 Ca 0.12 -0.89 -0.31 0.00 0.00 0.00 0.00 46.02 44.94 1wh6 n GLY 97 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wh6 s PRO 98 N -2.00 2.65 0.19 1.61 0.04 -1.26 -5.09 135.00 131.14 1wh6 s PRO 98 Ca 0.00 0.99 -0.16 0.00 0.04 0.00 0.00 61.00 61.87 1wh6 s PRO 98 Cb 0.00 -1.95 0.02 0.00 0.04 0.00 0.00 34.50 32.61 1wh6 s PRO 98 CO 0.00 -1.31 0.48 -1.54 0.04 0.00 0.00 177.00 174.66 1wh6 s SER 99 N -3.68 -0.20 0.00 6.66 1.04 -1.26 -4.97 113.70 111.29 1wh6 s SER 99 Ca 0.59 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 56.47 1wh6 s SER 99 Cb -0.15 0.55 0.00 0.00 0.10 0.00 0.00 66.02 66.52 1wh6 s SER 99 CO 0.55 -1.02 0.00 -0.24 0.98 0.00 0.00 173.24 173.51 1wh6 n SER 100 N -0.32 0.00 0.00 7.02 2.88 -1.26 -5.36 113.62 116.58 1wh6 n SER 100 Ca -0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.44 1wh6 n SER 100 Cb 0.63 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.09 1wh6 n SER 100 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42