#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 0.37 -3.26 1.61 7.64 -1.26 -4.92 113.62 113.80 1wh6 n SER 2 Ca 0.00 -1.55 -0.25 0.00 1.01 0.00 0.00 58.87 58.09 1wh6 n SER 2 Cb 0.00 -0.74 -0.03 0.00 -1.01 0.00 0.00 64.21 62.43 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 -3.48 3.95 0.00 6.43 2.88 -1.26 -4.74 113.62 117.40 1wh6 n SER 3 Ca 0.14 -2.37 0.00 0.00 -1.33 0.00 0.00 58.87 55.30 1wh6 n SER 3 Cb 0.47 -1.04 0.00 0.00 -0.75 0.00 0.00 64.21 62.89 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 3.96 -2.42 2.99 0.46 0.00 -1.26 -5.03 105.19 103.89 1wh6 n GLY 4 Ca 0.42 -1.37 -0.06 0.00 0.00 0.00 0.00 46.02 45.01 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 -3.04 -0.23 0.05 1.61 0.01 -1.26 -5.14 113.70 105.69 1wh6 s SER 5 Ca 0.00 -0.70 -0.08 0.00 1.31 0.00 0.00 55.95 56.48 1wh6 s SER 5 Cb 0.00 1.34 -0.00 0.00 0.21 0.00 0.00 66.02 67.56 1wh6 s SER 5 CO 0.00 -0.27 0.16 -0.55 0.41 0.00 0.00 173.24 172.98 1wh6 s SER 6 N 2.13 0.10 0.00 2.44 0.15 -1.26 -5.16 113.70 112.10 1wh6 s SER 6 Ca 0.13 -0.47 0.00 0.00 0.70 0.00 0.00 55.95 56.31 1wh6 s SER 6 Cb -0.11 0.27 0.00 0.00 -1.71 0.00 0.00 66.02 64.48 1wh6 s SER 6 CO -0.17 -0.57 0.00 0.61 1.20 0.00 0.00 173.24 174.31 1wh6 n GLY 7 N 0.60 3.63 7.00 9.45 0.00 -1.26 -4.85 105.19 119.76 1wh6 n GLY 7 Ca -0.18 -0.19 0.00 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 0.00 0.26 1.61 3.00 -1.26 -2.46 117.38 118.54 1wh6 n GLN 8 Ca 0.00 0.00 0.11 0.00 -0.01 0.00 0.00 57.00 57.10 1wh6 n GLN 8 Cb 0.00 0.00 0.72 0.00 0.00 0.00 0.00 30.24 30.96 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 0.00 0.00 -0.20 1.08 -0.00 -2.00 -3.08 116.97 112.77 1wh6 h TYR 9 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58.73 58.72 1wh6 h TYR 9 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 36.72 1wh6 h TYR 9 CO 0.00 0.06 0.08 0.93 -0.00 0.00 0.00 178.16 179.23 1wh6 h GLU 10 N 0.00 0.27 -0.27 0.10 5.08 -1.99 0.34 114.58 118.11 1wh6 h GLU 10 Ca -0.00 -0.03 0.06 0.00 -1.00 0.00 0.00 59.36 58.40 1wh6 h GLU 10 Cb 0.14 -0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.25 1wh6 h GLU 10 CO 0.01 0.23 -0.32 1.25 -1.00 0.00 0.00 179.01 179.17 1wh6 h LEU 11 N 0.27 -1.04 0.00 1.33 7.12 -1.38 -2.81 115.31 118.79 1wh6 h LEU 11 Ca 0.07 0.17 0.00 0.00 0.13 0.00 0.00 57.88 58.25 1wh6 h LEU 11 Cb 0.06 0.47 0.00 0.00 -0.53 0.00 0.00 40.66 40.66 1wh6 h LEU 11 CO -0.01 -0.34 -0.29 -1.22 -0.13 0.00 0.00 178.44 176.46 1wh6 n TYR 12 N -5.41 0.62 -0.24 1.25 4.01 -0.38 -4.07 117.16 112.93 1wh6 n TYR 12 Ca -0.01 0.18 0.04 0.00 -0.16 0.00 0.00 57.90 57.95 1wh6 n TYR 12 Cb 0.33 -0.73 0.16 0.00 -0.31 0.00 0.00 39.34 38.79 1wh6 n TYR 12 CO 0.00 0.00 0.00 0.52 -0.46 0.00 0.00 176.86 176.92 1wh6 h MET 13 N 0.00 0.37 0.00 -0.72 2.86 -0.72 -1.88 114.93 114.84 1wh6 h MET 13 Ca 0.00 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1wh6 h MET 13 Cb 0.70 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.27 1wh6 h MET 13 CO 0.00 0.24 -0.72 0.66 1.06 0.00 0.00 176.91 178.15 1wh6 n TYR 14 N -5.05 0.27 -3.22 -0.22 4.01 -1.26 -4.98 117.16 106.71 1wh6 n TYR 14 Ca 0.13 0.08 -0.21 0.00 -0.16 0.00 0.00 57.90 57.73 1wh6 n TYR 14 Cb 0.39 -0.44 0.05 0.00 -0.31 0.00 0.00 39.34 39.04 1wh6 n TYR 14 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 1wh6 s ARG 15 N -3.12 2.27 0.38 -0.72 3.00 -0.71 -5.15 118.95 114.90 1wh6 s ARG 15 Ca 0.07 -1.75 0.08 0.00 -1.00 0.00 0.00 55.73 53.13 1wh6 s ARG 15 Cb 0.15 -2.53 -0.04 0.00 0.00 0.00 0.00 34.95 32.54 1wh6 s ARG 15 CO 0.74 -0.85 0.22 -1.21 0.00 0.00 0.00 175.30 174.20 1wh6 s GLU 16 N -4.61 2.40 -0.25 5.12 8.01 -1.26 -4.98 118.70 123.13 1wh6 s GLU 16 Ca 0.56 -1.61 -0.22 0.00 0.01 0.00 0.00 54.97 53.72 1wh6 s GLU 16 Cb -0.05 -2.19 0.07 0.00 -4.31 0.00 0.00 34.13 27.65 1wh6 s GLU 16 CO 0.36 -0.02 0.65 0.54 0.01 0.00 0.00 175.26 176.80 1wh6 s VAL 17 N -2.47 -0.00 -0.78 2.63 0.11 -1.26 -5.07 120.40 113.56 1wh6 s VAL 17 Ca 0.41 0.00 -0.25 0.00 -2.93 0.00 0.00 61.98 59.22 1wh6 s VAL 17 Cb -0.01 -0.91 0.05 0.00 -1.53 0.00 0.00 36.38 33.97 1wh6 s VAL 17 CO 0.24 0.00 1.23 -1.81 -3.33 0.00 0.00 175.10 171.44 1wh6 s ASP 18 N 0.51 6.24 0.50 3.54 1.01 -1.26 -4.59 116.67 122.63 1wh6 s ASP 18 Ca -0.01 -0.82 0.19 0.00 0.71 0.00 0.00 52.55 52.62 1wh6 s ASP 18 Cb -0.05 -2.52 1.26 0.00 1.01 0.00 0.00 42.92 42.62 1wh6 s ASP 18 CO -0.02 -1.66 2.04 0.71 0.21 0.00 0.00 175.17 176.45 1wh6 h THR 19 N 6.14 0.86 0.52 -1.27 1.35 -1.97 0.15 112.91 118.69 1wh6 h THR 19 Ca -0.18 -0.04 -0.03 0.00 -0.55 0.00 0.00 66.41 65.62 1wh6 h THR 19 Cb 1.05 0.74 0.01 0.00 -1.73 0.00 0.00 68.15 68.22 1wh6 h THR 19 CO 1.28 0.02 -0.25 -0.07 -0.25 0.00 0.00 175.52 176.25 1wh6 h LEU 20 N 0.11 -0.59 -0.79 3.87 -0.00 -1.89 -1.62 115.31 114.39 1wh6 h LEU 20 Ca 0.18 -0.04 -0.01 0.00 -0.00 0.00 0.00 57.88 58.01 1wh6 h LEU 20 Cb 0.57 0.15 -0.04 0.00 -0.00 0.00 0.00 40.66 41.34 1wh6 h LEU 20 CO -0.02 -0.32 0.46 -0.08 -0.00 0.00 0.00 178.44 178.48 1wh6 h GLU 21 N -0.84 1.09 0.33 1.13 4.81 -1.74 -1.88 114.58 117.48 1wh6 h GLU 21 Ca -0.07 -0.11 -0.00 0.00 -0.13 0.00 0.00 59.36 59.04 1wh6 h GLU 21 Cb 0.59 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.73 1wh6 h GLU 21 CO 0.12 0.79 -0.29 1.25 -0.73 0.00 0.00 179.01 180.14 1wh6 h LEU 22 N 1.09 -0.78 -1.14 1.64 5.85 -0.68 0.78 115.31 122.07 1wh6 h LEU 22 Ca 0.28 0.07 0.05 0.00 0.84 0.00 0.00 57.88 59.12 1wh6 h LEU 22 Cb -0.01 0.26 -0.06 0.00 0.37 0.00 0.00 40.66 41.22 1wh6 h LEU 22 CO -0.05 -0.43 0.59 0.71 -0.34 0.00 0.00 178.44 178.92 1wh6 h THR 23 N -0.64 1.11 0.23 1.05 1.35 -1.19 -1.03 112.91 113.79 1wh6 h THR 23 Ca -0.02 -0.37 -0.01 0.00 -0.55 0.00 0.00 66.41 65.46 1wh6 h THR 23 Cb 0.57 -0.07 -0.01 0.00 -1.73 0.00 0.00 68.15 66.92 1wh6 h THR 23 CO -0.04 0.20 -0.23 -0.09 -0.25 0.00 0.00 175.52 175.11 1wh6 h ARG 24 N 1.08 -0.44 0.00 4.72 2.43 -0.46 -0.82 114.38 120.89 1wh6 h ARG 24 Ca 0.38 0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.54 1wh6 h ARG 24 Cb 0.12 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.76 1wh6 h ARG 24 CO -0.13 -0.29 -0.18 1.96 -1.51 0.00 0.00 179.97 179.81 1wh6 h GLN 25 N -0.46 0.00 0.42 0.20 4.20 -0.78 -0.64 115.11 118.07 1wh6 h GLN 25 Ca -0.03 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 1wh6 h GLN 25 Cb 0.39 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.17 1wh6 h GLN 25 CO -0.02 0.18 -0.26 0.28 -0.67 0.00 0.00 178.83 178.34 1wh6 h VAL 26 N 0.00 0.45 -0.49 -0.54 2.07 -1.05 0.13 116.25 116.82 1wh6 h VAL 26 Ca -0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 1wh6 h VAL 26 Cb 0.33 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.51 1wh6 h VAL 26 CO 0.02 0.00 0.24 0.11 0.02 0.00 0.00 177.57 177.96 1wh6 h LYS 27 N -0.66 0.46 0.09 1.57 1.57 -0.30 -1.10 116.57 118.21 1wh6 h LYS 27 Ca -0.05 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1wh6 h LYS 27 Cb 0.54 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.74 1wh6 h LYS 27 CO 0.04 0.30 -0.12 1.49 -0.57 0.00 0.00 179.45 180.60 1wh6 h GLU 28 N 0.47 -0.24 -0.56 3.15 4.22 -1.00 0.16 114.58 120.77 1wh6 h GLU 28 Ca 0.22 0.02 0.06 0.00 0.08 0.00 0.00 59.36 59.73 1wh6 h GLU 28 Cb 0.14 0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.39 1wh6 h GLU 28 CO -0.16 -0.16 0.27 -0.22 -2.18 0.00 0.00 179.01 176.56 1wh6 h LYS 29 N -0.25 0.49 0.15 1.92 3.64 -0.70 0.17 116.57 121.98 1wh6 h LYS 29 Ca 0.01 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1wh6 h LYS 29 Cb 0.26 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 1wh6 h LYS 29 CO -0.05 0.32 -0.10 -0.07 -2.27 0.00 0.00 179.45 177.28 1wh6 h LEU 30 N 0.50 -0.26 -1.01 5.20 3.38 -0.93 -2.32 115.31 119.88 1wh6 h LEU 30 Ca 0.26 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.22 1wh6 h LEU 30 Cb 0.21 0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 1wh6 h LEU 30 CO -0.20 -0.16 0.39 0.00 0.09 0.00 0.00 178.44 178.56 1wh6 h ALA 31 N 0.60 1.23 -0.86 1.53 0.00 -0.08 0.11 119.26 121.79 1wh6 h ALA 31 Ca -0.01 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1wh6 h ALA 31 Cb 0.22 -0.31 -0.04 0.00 0.00 0.00 0.00 17.79 17.66 1wh6 h ALA 31 CO 0.00 0.60 0.51 -0.22 0.00 0.00 0.00 179.25 180.14 1wh6 h LYS 32 N 1.10 1.17 0.00 0.00 3.64 -0.56 -2.87 116.57 119.05 1wh6 h LYS 32 Ca 0.27 -0.11 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 1wh6 h LYS 32 Cb 0.08 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 31.65 1wh6 h LYS 32 CO -0.04 0.82 -0.52 0.09 -2.27 0.00 0.00 179.45 177.54 1wh6 n ASN 33 N -4.36 0.53 0.00 4.20 3.02 -0.80 -4.96 115.26 112.88 1wh6 n ASN 33 Ca 0.09 -0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.56 1wh6 n ASN 33 Cb 0.07 0.19 0.00 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 1.45 0.65 3.74 7.41 0.00 0.21 -5.05 105.19 113.60 1wh6 n GLY 34 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.08 4.08 -0.01 -0.61 1.01 -0.15 -4.96 121.20 118.47 1wh6 s ILE 35 Ca 0.00 1.84 -0.30 0.00 0.00 0.00 0.00 60.65 62.19 1wh6 s ILE 35 Cb 0.00 -4.17 -0.06 0.00 0.01 0.00 0.00 42.46 38.24 1wh6 s ILE 35 CO 0.00 0.34 1.47 0.00 0.00 0.00 0.00 174.94 176.75 1wh6 h GLN 37 N 8.23 0.27 0.75 0.00 4.20 -1.95 -0.52 115.11 126.09 1wh6 h GLN 37 Ca -0.38 -0.02 -0.03 0.00 0.06 0.00 0.00 58.65 58.28 1wh6 h GLN 37 Cb 1.18 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.89 1wh6 h GLN 37 CO 0.92 0.18 -0.42 -0.09 -0.67 0.00 0.00 178.83 178.75 1wh6 h ARG 38 N 0.28 -1.05 -0.45 1.46 2.43 -2.00 0.43 114.38 115.49 1wh6 h ARG 38 Ca 0.13 0.07 -0.12 0.00 -0.81 0.00 0.00 59.98 59.26 1wh6 h ARG 38 Cb 0.17 0.24 -0.02 0.00 -0.42 0.00 0.00 29.97 29.94 1wh6 h ARG 38 CO -0.03 -0.70 -0.18 0.82 -1.51 0.00 0.00 179.97 178.37 1wh6 h ILE 39 N -1.09 1.27 -0.35 1.20 2.04 -1.93 -1.92 117.51 116.72 1wh6 h ILE 39 Ca -0.10 -1.31 0.07 0.00 1.00 0.00 0.00 64.86 64.51 1wh6 h ILE 39 Cb 0.86 1.12 -0.06 0.00 -0.74 0.00 0.00 36.82 38.00 1wh6 h ILE 39 CO 0.13 0.45 -0.04 0.15 0.00 0.00 0.00 178.15 178.83 1wh6 h PHE 40 N 0.77 -0.10 -0.22 1.37 3.57 -0.99 0.17 116.94 121.51 1wh6 h PHE 40 Ca 0.11 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.64 1wh6 h PHE 40 Cb 0.72 0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.54 1wh6 h PHE 40 CO 0.04 -0.11 0.14 0.78 -2.23 0.00 0.00 178.31 176.94 1wh6 h GLY 41 N 0.05 0.31 0.71 2.40 0.00 -0.44 0.25 103.07 106.35 1wh6 h GLY 41 Ca 0.17 -0.11 -0.03 0.00 0.00 0.00 0.00 47.33 47.36 1wh6 h GLY 41 CO -0.32 0.11 -0.04 0.83 0.00 0.00 0.00 176.54 177.12 1wh6 h GLU 42 N 0.30 0.21 0.00 4.80 4.39 -1.07 -0.25 114.58 122.95 1wh6 h GLU 42 Ca 0.08 -0.09 -0.14 0.00 0.34 0.00 0.00 59.36 59.56 1wh6 h GLU 42 Cb -0.03 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.59 1wh6 h GLU 42 CO -0.02 0.54 -0.80 0.87 -1.16 0.00 0.00 179.01 178.44 1wh6 h LYS 43 N -0.13 0.00 0.00 2.33 1.57 -0.66 -3.27 116.57 116.40 1wh6 h LYS 43 Ca 0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1wh6 h LYS 43 Cb 0.47 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.78 1wh6 h LYS 43 CO 0.01 0.87 0.00 0.28 -0.57 0.00 0.00 179.45 180.04 1wh6 n VAL 44 N -4.51 0.00 0.29 0.50 0.31 0.82 -4.24 118.33 111.49 1wh6 n VAL 44 Ca -0.23 0.74 0.17 0.00 -0.01 0.00 0.00 64.34 65.02 1wh6 n VAL 44 Cb 0.56 -1.70 0.81 0.00 -0.91 0.00 0.00 33.84 32.59 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 0.00 0.00 1.74 7.52 3.38 -0.99 -3.46 115.31 123.50 1wh6 h LEU 45 Ca 0.00 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.73 1wh6 h LEU 45 Cb 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1wh6 h LEU 45 CO 0.00 0.04 -0.31 0.61 0.09 0.00 0.00 178.44 178.86 1wh6 n GLY 46 N -0.33 -0.13 3.56 0.83 0.00 -0.18 -4.83 105.19 104.11 1wh6 n GLY 46 Ca -0.01 -0.37 -0.34 0.00 0.00 0.00 0.00 46.02 45.30 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 -3.52 3.14 0.87 0.99 1.43 -0.76 -5.00 118.68 115.83 1wh6 s LEU 47 Ca 0.00 -0.05 -0.12 0.00 -1.03 0.00 0.00 54.13 52.93 1wh6 s LEU 47 Cb 0.00 -1.69 0.12 0.00 0.03 0.00 0.00 46.19 44.65 1wh6 s LEU 47 CO 0.00 0.33 1.18 -0.44 0.23 0.00 0.00 176.35 177.65 1wh6 s SER 48 N -0.61 3.18 0.11 2.29 0.01 -1.26 -3.47 113.70 113.95 1wh6 s SER 48 Ca 0.09 2.29 -0.23 0.00 1.31 0.00 0.00 55.95 59.41 1wh6 s SER 48 Cb -0.12 -2.58 -0.08 0.00 0.21 0.00 0.00 66.02 63.45 1wh6 s SER 48 CO 0.02 -2.94 1.70 -0.61 0.41 0.00 0.00 173.24 171.82 1wh6 h GLN 49 N -1.44 -0.12 -0.21 12.44 4.15 -1.95 -1.13 115.11 126.85 1wh6 h GLN 49 Ca -0.45 0.01 -0.01 0.00 0.77 0.00 0.00 58.65 58.97 1wh6 h GLN 49 Cb 1.28 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 28.99 1wh6 h GLN 49 CO 0.43 -0.08 0.07 0.78 -1.93 0.00 0.00 178.83 178.11 1wh6 h GLY 50 N -0.12 0.31 0.69 2.39 0.00 -1.99 -0.68 103.07 103.66 1wh6 h GLY 50 Ca 0.05 -0.13 -0.02 0.00 0.00 0.00 0.00 47.33 47.22 1wh6 h GLY 50 CO -0.12 0.13 -0.24 1.76 0.00 0.00 0.00 176.54 178.07 1wh6 h SER 51 N 0.29 -0.57 -0.01 0.19 0.02 -1.67 -3.18 113.55 108.61 1wh6 h SER 51 Ca 0.07 -0.07 -0.04 0.00 -0.84 0.00 0.00 61.79 60.91 1wh6 h SER 51 Cb 0.08 0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.76 1wh6 h SER 51 CO -0.01 -0.20 -0.09 1.62 -1.14 0.00 0.00 176.83 177.01 1wh6 h VAL 52 N -1.00 1.16 0.59 2.27 3.04 -0.97 -2.27 116.25 119.07 1wh6 h VAL 52 Ca -0.07 -0.69 -0.03 0.00 -1.01 0.00 0.00 66.70 64.91 1wh6 h VAL 52 Cb 0.61 1.14 0.01 0.00 -2.01 0.00 0.00 31.29 31.03 1wh6 h VAL 52 CO 0.11 0.22 -0.28 -1.28 -1.01 0.00 0.00 177.57 175.33 1wh6 h SER 53 N 0.24 -0.67 -0.43 3.17 0.87 -1.16 -0.96 113.55 114.61 1wh6 h SER 53 Ca 0.05 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.57 1wh6 h SER 53 Cb 0.32 0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 62.43 1wh6 h SER 53 CO 0.02 -0.37 0.23 -0.78 -0.53 0.00 0.00 176.83 175.40 1wh6 h ASP 54 N -0.95 0.57 0.18 6.23 3.58 -1.53 -0.84 116.42 123.66 1wh6 h ASP 54 Ca -0.08 -0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.32 1wh6 h ASP 54 Cb 0.66 -0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.55 1wh6 h ASP 54 CO 0.13 0.48 -0.20 -0.03 -2.88 0.00 0.00 179.24 176.74 1wh6 h MET 55 N 0.65 -0.38 0.00 0.28 4.05 -1.07 0.12 114.93 118.58 1wh6 h MET 55 Ca 0.16 0.03 -0.07 0.00 -0.28 0.00 0.00 59.70 59.54 1wh6 h MET 55 Cb 0.05 0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 30.93 1wh6 h MET 55 CO -0.02 -0.25 -0.32 -0.07 0.23 0.00 0.00 176.91 176.47 1wh6 h LEU 56 N -0.39 0.00 0.08 3.39 3.38 -1.16 -2.08 115.31 118.54 1wh6 h LEU 56 Ca -0.02 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1wh6 h LEU 56 Cb 0.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.09 1wh6 h LEU 56 CO -0.04 0.32 -0.04 -1.28 0.09 0.00 0.00 178.44 177.50 1wh6 h SER 57 N 0.00 -0.09 -1.77 -0.43 0.87 -1.00 -3.43 113.55 107.70 1wh6 h SER 57 Ca -0.00 -0.48 -0.48 0.00 -1.23 0.00 0.00 61.79 59.59 1wh6 h SER 57 Cb 0.66 0.02 -0.33 0.00 -0.44 0.00 0.00 62.40 62.32 1wh6 h SER 57 CO 0.04 0.48 -0.92 0.54 -0.53 0.00 0.00 176.83 176.44 1wh6 n ARG 58 N -4.87 0.51 -1.62 2.24 1.74 0.40 -5.07 116.66 110.00 1wh6 n ARG 58 Ca -0.08 -2.89 -0.34 0.00 -0.77 0.00 0.00 57.85 53.76 1wh6 n ARG 58 Cb 0.28 -1.43 0.07 0.00 -1.02 0.00 0.00 32.46 30.36 1wh6 n ARG 58 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1wh6 s PRO 59 N -0.29 2.44 0.74 5.56 0.04 -0.78 -4.68 135.00 138.04 1wh6 s PRO 59 Ca 0.33 1.71 -0.11 0.00 0.04 0.00 0.00 61.00 62.97 1wh6 s PRO 59 Cb 0.11 -1.88 0.04 0.00 0.04 0.00 0.00 34.50 32.82 1wh6 s PRO 59 CO -0.15 -1.59 1.08 0.15 0.04 0.00 0.00 177.00 176.53 1wh6 s LYS 60 N -3.82 2.47 0.64 4.56 -0.14 -1.26 -4.93 119.74 117.26 1wh6 s LYS 60 Ca 0.74 1.13 -0.16 0.00 -1.36 0.00 0.00 55.97 56.32 1wh6 s LYS 60 Cb -0.28 -1.92 -0.01 0.00 -1.68 0.00 0.00 37.83 33.94 1wh6 s LYS 60 CO 0.42 -1.48 1.13 -1.25 -0.76 0.00 0.00 175.35 173.41 1wh6 s PRO 61 N -4.88 2.82 0.20 -1.68 0.04 -1.26 -4.75 135.00 125.50 1wh6 s PRO 61 Ca 0.61 1.50 -0.10 0.00 0.04 0.00 0.00 61.00 63.05 1wh6 s PRO 61 Cb -0.17 -1.94 0.27 0.00 0.04 0.00 0.00 34.50 32.70 1wh6 s PRO 61 CO 0.55 -1.25 1.72 2.35 0.04 0.00 0.00 177.00 180.40 1wh6 h TRP 62 N 0.25 0.24 0.00 0.56 2.91 -1.94 -1.29 115.95 116.68 1wh6 h TRP 62 Ca -0.48 0.03 -0.04 0.00 1.13 0.00 0.00 58.89 59.54 1wh6 h TRP 62 Cb 1.26 -0.02 -0.01 0.00 -0.51 0.00 0.00 29.16 29.88 1wh6 h TRP 62 CO 0.53 0.01 -0.17 0.77 -1.03 0.00 0.00 178.44 178.54 1wh6 h SER 63 N 0.29 0.00 0.68 2.65 0.02 -1.94 -1.69 113.55 113.57 1wh6 h SER 63 Ca 0.30 0.00 -0.16 0.00 -0.84 0.00 0.00 61.79 61.09 1wh6 h SER 63 Cb 0.42 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.94 1wh6 h SER 63 CO -0.36 0.17 -0.75 0.11 -1.14 0.00 0.00 176.83 174.85 1wh6 h LYS 64 N 0.00 0.05 -6.98 3.45 1.79 -1.61 -3.44 116.57 109.84 1wh6 h LYS 64 Ca -0.00 -0.05 -0.48 0.00 -2.18 0.00 0.00 60.65 57.93 1wh6 h LYS 64 Cb 0.39 0.01 0.02 0.00 -1.58 0.00 0.00 32.23 31.07 1wh6 h LYS 64 CO 0.02 0.78 0.42 -0.51 -1.08 0.00 0.00 179.45 179.08 1wh6 s LEU 65 N -7.39 4.09 0.50 2.94 1.43 -0.64 -5.04 118.68 114.58 1wh6 s LEU 65 Ca -0.01 2.05 0.06 0.00 -1.03 0.00 0.00 54.13 55.20 1wh6 s LEU 65 Cb 0.12 -4.23 0.04 0.00 0.03 0.00 0.00 46.19 42.14 1wh6 s LEU 65 CO 0.79 -0.57 0.69 0.42 0.23 0.00 0.00 176.35 177.91 1wh6 s THR 66 N -1.68 2.70 0.20 5.49 -4.23 -1.26 -4.87 115.64 111.97 1wh6 s THR 66 Ca 0.59 -0.89 -0.13 0.00 -1.18 0.00 0.00 61.69 60.08 1wh6 s THR 66 Cb -0.22 -2.80 0.17 0.00 1.34 0.00 0.00 72.50 70.98 1wh6 s THR 66 CO 0.27 0.00 1.66 1.56 -0.54 0.00 0.00 174.62 177.58 1wh6 h GLN 67 N 0.34 0.07 -0.79 3.99 4.20 -1.97 0.28 115.11 121.22 1wh6 h GLN 67 Ca -0.38 -0.00 0.08 0.00 0.06 0.00 0.00 58.65 58.40 1wh6 h GLN 67 Cb 1.28 -0.02 -0.07 0.00 0.30 0.00 0.00 27.48 28.98 1wh6 h GLN 67 CO 0.45 0.04 0.46 -0.22 -0.67 0.00 0.00 178.83 178.90 1wh6 h LYS 68 N 0.07 0.78 0.00 1.46 3.64 -2.02 -1.04 116.57 119.46 1wh6 h LYS 68 Ca 0.27 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.60 1wh6 h LYS 68 Cb 0.43 -0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 32.07 1wh6 h LYS 68 CO -0.50 0.52 -0.05 0.78 -2.27 0.00 0.00 179.45 177.93 1wh6 h GLY 69 N 0.80 0.00 1.48 5.01 0.00 -1.47 -3.23 103.07 105.66 1wh6 h GLY 69 Ca 0.37 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.60 1wh6 h GLY 69 CO -0.21 0.00 -0.85 3.21 0.00 0.00 0.00 176.54 178.69 1wh6 h ARG 70 N 0.00 0.00 -0.72 4.80 3.08 0.76 -3.40 114.38 118.90 1wh6 h ARG 70 Ca -0.00 0.00 0.16 0.00 0.07 0.00 0.00 59.98 60.21 1wh6 h ARG 70 Cb 0.68 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 30.60 1wh6 h ARG 70 CO 0.01 0.29 -0.07 0.93 -1.07 0.00 0.00 179.97 180.06 1wh6 h GLU 71 N 0.00 0.06 -0.33 0.04 5.08 -1.41 0.18 114.58 118.19 1wh6 h GLU 71 Ca -0.06 -0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 1wh6 h GLU 71 Cb 1.35 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.58 1wh6 h GLU 71 CO 0.04 0.04 -0.08 -1.00 -1.00 0.00 0.00 179.01 177.00 1wh6 h PRO 72 N 0.06 0.64 -0.25 2.33 0.13 -1.83 -2.95 132.00 130.13 1wh6 h PRO 72 Ca 0.38 -0.25 0.01 0.00 -0.87 0.00 0.00 66.00 65.27 1wh6 h PRO 72 Cb 0.63 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.71 1wh6 h PRO 72 CO -0.68 0.82 0.17 0.74 -0.23 0.00 0.00 178.00 178.81 1wh6 h PHE 73 N 0.42 0.30 -0.28 1.56 0.04 -1.39 -0.87 116.94 116.72 1wh6 h PHE 73 Ca 0.08 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.85 1wh6 h PHE 73 Cb 0.58 -0.10 -0.01 0.00 2.20 0.00 0.00 35.95 38.62 1wh6 h PHE 73 CO 0.05 0.19 0.12 0.82 -0.60 0.00 0.00 178.31 178.89 1wh6 h ILE 74 N 0.33 1.17 -0.82 -0.55 2.04 -0.60 -0.92 117.51 118.16 1wh6 h ILE 74 Ca 0.09 -0.50 -0.03 0.00 1.00 0.00 0.00 64.86 65.43 1wh6 h ILE 74 Cb -0.01 0.97 -0.04 0.00 -0.74 0.00 0.00 36.82 37.00 1wh6 h ILE 74 CO -0.02 0.17 0.39 0.03 0.00 0.00 0.00 178.15 178.72 1wh6 h ARG 75 N 0.31 1.17 -0.83 2.37 3.08 -1.17 -0.91 114.38 118.41 1wh6 h ARG 75 Ca 0.09 -0.17 0.12 0.00 0.07 0.00 0.00 59.98 60.09 1wh6 h ARG 75 Cb 0.16 -0.21 -0.08 0.00 0.08 0.00 0.00 29.97 29.92 1wh6 h ARG 75 CO -0.01 0.91 0.45 1.98 -1.07 0.00 0.00 179.97 182.23 1wh6 h MET 76 N 1.16 0.69 -0.21 0.04 4.05 -0.78 0.20 114.93 120.09 1wh6 h MET 76 Ca 0.28 -0.04 -0.07 0.00 -0.28 0.00 0.00 59.70 59.58 1wh6 h MET 76 Cb 0.12 -0.16 -0.00 0.00 -0.80 0.00 0.00 31.60 30.76 1wh6 h MET 76 CO -0.03 0.46 -0.16 1.96 0.23 0.00 0.00 176.91 179.36 1wh6 h GLN 77 N 0.71 0.47 -0.16 0.39 4.20 -0.37 -3.12 115.11 117.24 1wh6 h GLN 77 Ca 0.42 -0.23 -0.02 0.00 0.06 0.00 0.00 58.65 58.88 1wh6 h GLN 77 Cb 0.48 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.26 1wh6 h GLN 77 CO -0.29 0.79 0.01 -0.07 -0.67 0.00 0.00 178.83 178.60 1wh6 h LEU 78 N 0.16 0.26 -1.56 1.46 3.38 -0.93 -3.13 115.31 114.95 1wh6 h LEU 78 Ca 0.04 -0.30 0.24 0.00 0.09 0.00 0.00 57.88 57.95 1wh6 h LEU 78 Cb 0.69 -0.07 -0.07 0.00 0.09 0.00 0.00 40.66 41.30 1wh6 h LEU 78 CO 0.04 0.50 0.65 -0.25 0.09 0.00 0.00 178.44 179.47 1wh6 h TRP 79 N 0.02 0.48 -0.43 1.13 7.01 -0.99 0.22 115.95 123.39 1wh6 h TRP 79 Ca 0.04 0.02 0.07 0.00 2.11 0.00 0.00 58.89 61.13 1wh6 h TRP 79 Cb 0.36 -0.14 -0.06 0.00 -2.10 0.00 0.00 29.16 27.22 1wh6 h TRP 79 CO 0.03 0.09 0.07 -0.07 -2.79 0.00 0.00 178.44 175.77 1wh6 h LEU 80 N 0.33 -0.03 0.00 0.65 3.38 -1.48 -0.01 115.31 118.14 1wh6 h LEU 80 Ca 0.51 0.08 -0.33 0.00 0.09 0.00 0.00 57.88 58.23 1wh6 h LEU 80 Cb 1.42 0.12 -0.06 0.00 0.09 0.00 0.00 40.66 42.23 1wh6 h LEU 80 CO -0.18 0.02 -2.07 -0.24 0.09 0.00 0.00 178.44 176.06 1wh6 n SER 81 N -5.12 0.44 -0.06 -0.43 2.88 -0.37 -4.65 113.62 106.31 1wh6 n SER 81 Ca 0.03 0.20 -0.10 0.00 -1.33 0.00 0.00 58.87 57.67 1wh6 n SER 81 Cb 0.21 0.48 -0.15 0.00 -0.75 0.00 0.00 64.21 64.00 1wh6 n SER 81 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1wh6 n ASP 82 N -2.90 0.61 0.00 -3.46 2.03 0.62 -4.98 116.55 108.47 1wh6 n ASP 82 Ca -0.25 0.18 0.00 0.00 0.52 0.00 0.00 54.79 55.24 1wh6 n ASP 82 Cb 1.11 0.35 0.00 0.00 -0.72 0.00 0.00 41.12 41.86 1wh6 n ASP 82 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wh6 n GLN 83 N -2.95 -0.11 -3.27 -0.67 6.02 -0.02 -4.08 117.38 112.30 1wh6 n GLN 83 Ca -0.27 0.02 -0.26 0.00 -0.01 0.00 0.00 57.00 56.49 1wh6 n GLN 83 Cb 1.10 -3.98 0.03 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 -4.63 0.00 1.08 4.32 -1.26 -4.99 117.00 111.52 1wh6 n LEU 84 Ca 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 56.01 56.04 1wh6 n LEU 84 Cb 0.02 -2.33 0.00 0.00 -1.62 0.00 0.00 43.42 39.49 1wh6 n LEU 84 CO 0.00 -0.89 0.00 0.61 -1.22 0.00 0.00 177.39 175.89 1wh6 n GLY 85 N -0.36 1.35 0.05 -0.72 0.00 -1.26 -5.08 105.19 99.17 1wh6 n GLY 85 Ca -0.02 -0.92 -0.01 0.00 0.00 0.00 0.00 46.02 45.07 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 0.00 -0.04 0.00 1.61 4.20 -1.95 -3.47 115.11 115.46 1wh6 h GLN 86 Ca 0.00 0.00 -0.18 0.00 0.06 0.00 0.00 58.65 58.53 1wh6 h GLN 86 Cb 0.00 0.01 -0.13 0.00 0.30 0.00 0.00 27.48 27.66 1wh6 h GLN 86 CO 0.00 -0.03 -0.21 0.00 -0.67 0.00 0.00 178.83 177.92 1wh6 n ALA 87 N -2.50 -1.65 -3.13 3.87 0.00 -1.26 -5.11 120.51 110.73 1wh6 n ALA 87 Ca -0.00 -1.01 -0.13 0.00 0.00 0.00 0.00 53.44 52.30 1wh6 n ALA 87 Cb 0.02 -1.90 -0.07 0.00 0.00 0.00 0.00 19.45 17.49 1wh6 n ALA 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1wh6 s VAL 88 N 0.17 0.07 0.00 0.00 0.11 -1.26 -5.03 120.40 114.45 1wh6 s VAL 88 Ca 0.21 -0.54 0.00 0.00 -2.93 0.00 0.00 61.98 58.72 1wh6 s VAL 88 Cb 0.29 -0.87 0.00 0.00 -1.53 0.00 0.00 36.38 34.27 1wh6 s VAL 88 CO -0.11 -0.30 0.00 0.61 -3.33 0.00 0.00 175.10 171.97 1wh6 n GLY 89 N 0.73 0.97 0.61 6.54 0.00 -1.26 -4.94 105.19 107.85 1wh6 n GLY 89 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 1wh6 n GLY 89 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1wh6 n GLN 90 N 0.00 0.00 -1.08 1.61 -0.06 -1.26 -5.04 117.38 111.56 1wh6 n GLN 90 Ca 0.00 0.37 0.13 0.00 -2.00 0.00 0.00 57.00 55.50 1wh6 n GLN 90 Cb 0.00 -0.25 -0.07 0.00 -4.06 0.00 0.00 30.24 25.87 1wh6 n GLN 90 CO 0.00 0.00 0.00 1.04 -0.20 0.00 0.00 177.06 177.90 1wh6 n GLN 91 N 0.78 -2.45 0.00 3.69 3.00 -1.26 -4.49 117.38 116.65 1wh6 n GLN 91 Ca 0.00 1.96 0.00 0.00 -0.01 0.00 0.00 57.00 58.95 1wh6 n GLN 91 Cb 0.00 -2.88 0.00 0.00 0.00 0.00 0.00 30.24 27.36 1wh6 n GLN 91 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.06 176.71 1wh6 n PRO 92 N -3.78 0.80 -0.53 -1.09 -0.04 -1.26 -4.82 135.00 124.26 1wh6 n PRO 92 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 1wh6 n PRO 92 Cb 0.51 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.68 1wh6 n PRO 92 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wh6 n GLY 93 N 0.15 -2.10 2.84 0.55 0.00 -1.26 -5.08 105.19 100.30 1wh6 n GLY 93 Ca 0.00 -0.80 -0.28 0.00 0.00 0.00 0.00 46.02 44.94 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 0.00 1.35 -0.35 4.61 0.00 -1.26 -5.03 121.76 121.09 1wh6 s ALA 94 Ca 0.00 -0.81 0.15 0.00 0.00 0.00 0.00 51.96 51.30 1wh6 s ALA 94 Cb 0.00 -1.15 0.41 0.00 0.00 0.00 0.00 23.12 22.37 1wh6 s ALA 94 CO 0.00 -0.93 0.88 0.45 0.00 0.00 0.00 175.76 176.16 1wh6 n SER 95 N 4.92 0.94 -4.76 0.00 2.88 -1.26 -5.10 113.62 111.24 1wh6 n SER 95 Ca -0.11 -2.86 -0.29 0.00 -1.33 0.00 0.00 58.87 54.28 1wh6 n SER 95 Cb 0.47 -0.43 0.13 0.00 -0.75 0.00 0.00 64.21 63.63 1wh6 n SER 95 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wh6 s SER 96 N -2.70 3.55 0.00 -3.46 0.15 -1.26 -5.08 113.70 104.89 1wh6 s SER 96 Ca 0.32 1.17 0.00 0.00 0.70 0.00 0.00 55.95 58.14 1wh6 s SER 96 Cb 0.41 -1.82 0.00 0.00 -1.71 0.00 0.00 66.02 62.90 1wh6 s SER 96 CO -0.02 -2.55 0.00 0.61 1.20 0.00 0.00 173.24 172.48 1wh6 n GLY 97 N -1.79 4.04 3.67 9.45 0.00 -1.26 -5.10 105.19 114.20 1wh6 n GLY 97 Ca 0.06 -0.46 -0.43 0.00 0.00 0.00 0.00 46.02 45.20 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 -1.94 4.30 0.19 1.61 0.04 -1.26 -5.04 135.00 132.89 1wh6 s PRO 98 Ca 0.00 1.63 0.08 0.00 0.04 0.00 0.00 61.00 62.74 1wh6 s PRO 98 Cb 0.00 -3.65 -0.04 0.00 0.04 0.00 0.00 34.50 30.85 1wh6 s PRO 98 CO 0.00 -0.56 -0.15 -1.54 0.04 0.00 0.00 177.00 174.79 1wh6 s SER 99 N 1.63 2.55 0.07 6.66 1.04 -1.26 -5.17 113.70 119.22 1wh6 s SER 99 Ca 0.54 -0.96 0.00 0.00 0.48 0.00 0.00 55.95 56.01 1wh6 s SER 99 Cb -0.22 -0.14 0.00 0.00 0.10 0.00 0.00 66.02 65.76 1wh6 s SER 99 CO 0.17 -0.13 0.00 -1.20 0.98 0.00 0.00 173.24 173.06 1wh6 n SER 100 N -0.13 0.00 -0.74 7.02 7.64 -1.26 -5.35 113.62 120.81 1wh6 n SER 100 Ca -0.10 -0.32 0.09 0.00 1.01 0.00 0.00 58.87 59.56 1wh6 n SER 100 Cb 0.59 0.00 0.08 0.00 -1.01 0.00 0.00 64.21 63.87 1wh6 n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64