#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh6 n SER 2 N 0.00 0.00 -4.85 1.61 7.64 -1.26 -4.98 113.62 111.78 1wh6 n SER 2 Ca 0.00 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 59.58 1wh6 n SER 2 Cb 0.00 0.00 0.05 0.00 -1.01 0.00 0.00 64.21 63.25 1wh6 n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1wh6 s SER 3 N -1.00 5.42 0.00 6.43 0.01 -1.26 -4.95 113.70 118.35 1wh6 s SER 3 Ca 0.00 1.31 0.00 0.00 1.31 0.00 0.00 55.95 58.57 1wh6 s SER 3 Cb 0.00 -2.16 0.00 0.00 0.21 0.00 0.00 66.02 64.07 1wh6 s SER 3 CO 0.00 -1.38 0.00 0.61 0.41 0.00 0.00 173.24 172.88 1wh6 n GLY 4 N -2.61 0.60 3.48 3.44 0.00 -1.26 -5.12 105.19 103.72 1wh6 n GLY 4 Ca 0.07 -1.55 -0.23 0.00 0.00 0.00 0.00 46.02 44.30 1wh6 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wh6 s SER 5 N -4.00 2.60 -0.42 1.61 0.15 -1.26 -5.11 113.70 107.27 1wh6 s SER 5 Ca 0.00 -1.42 0.06 0.00 0.70 0.00 0.00 55.95 55.29 1wh6 s SER 5 Cb 0.00 -0.02 0.21 0.00 -1.71 0.00 0.00 66.02 64.49 1wh6 s SER 5 CO 0.00 -0.64 0.49 -1.54 1.20 0.00 0.00 173.24 172.75 1wh6 n SER 6 N -0.80 -0.81 -1.18 5.45 3.41 -1.26 -4.96 113.62 113.48 1wh6 n SER 6 Ca -0.03 -2.62 0.00 0.00 -0.26 0.00 0.00 58.87 55.95 1wh6 n SER 6 Cb 0.66 -0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.50 1wh6 n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wh6 n GLY 7 N 2.25 -2.26 3.68 5.00 0.00 -1.26 -5.15 105.19 107.46 1wh6 n GLY 7 Ca 0.24 -0.37 -0.08 0.00 0.00 0.00 0.00 46.02 45.80 1wh6 n GLY 7 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wh6 s GLN 8 N -0.09 1.61 0.51 1.61 -0.21 -1.26 -5.03 119.66 116.80 1wh6 s GLN 8 Ca 0.00 -1.07 0.22 0.00 0.02 0.00 0.00 55.36 54.52 1wh6 s GLN 8 Cb 0.00 0.54 1.32 0.00 1.00 0.00 0.00 33.01 35.86 1wh6 s GLN 8 CO 0.00 -0.70 2.02 0.10 -2.12 0.00 0.00 175.29 174.59 1wh6 h TYR 9 N 2.14 0.07 -0.80 0.91 -0.00 -1.98 -1.58 116.97 115.74 1wh6 h TYR 9 Ca -0.24 0.00 -0.02 0.00 0.00 0.00 0.00 58.73 58.48 1wh6 h TYR 9 Cb 1.25 -0.02 -0.04 0.00 0.00 0.00 0.00 36.73 37.92 1wh6 h TYR 9 CO 0.40 0.03 0.44 1.05 -0.00 0.00 0.00 178.16 180.08 1wh6 h GLU 10 N 0.07 1.11 -0.72 0.10 -0.00 -1.99 -0.11 114.58 113.04 1wh6 h GLU 10 Ca 0.22 -0.13 0.02 0.00 -0.00 0.00 0.00 59.36 59.47 1wh6 h GLU 10 Cb 0.77 -0.22 -0.04 0.00 -0.00 0.00 0.00 28.75 29.26 1wh6 h GLU 10 CO -0.02 0.82 0.46 1.25 -0.00 0.00 0.00 179.01 181.52 1wh6 h LEU 11 N 1.12 0.76 -0.52 3.06 7.12 -1.69 -1.73 115.31 123.43 1wh6 h LEU 11 Ca 0.28 -0.01 0.00 0.00 0.13 0.00 0.00 57.88 58.29 1wh6 h LEU 11 Cb 0.03 -0.17 0.00 0.00 -0.53 0.00 0.00 40.66 39.99 1wh6 h LEU 11 CO -0.05 0.54 0.00 -1.22 -0.13 0.00 0.00 178.44 177.58 1wh6 n TYR 12 N -4.63 0.01 0.21 1.25 4.01 -0.73 -1.47 117.16 115.80 1wh6 n TYR 12 Ca 0.07 -0.00 0.06 0.00 -0.16 0.00 0.00 57.90 57.87 1wh6 n TYR 12 Cb 0.07 0.00 0.47 0.00 -0.31 0.00 0.00 39.34 39.57 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 1.26 0.00 0.00 -0.72 4.05 -0.08 -3.38 114.93 116.06 1wh6 h MET 13 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1wh6 h MET 13 Cb 0.27 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.07 1wh6 h MET 13 CO 0.00 0.28 -0.15 0.66 0.23 0.00 0.00 176.91 177.93 1wh6 n TYR 14 N -3.90 0.00 -2.20 1.39 4.01 -1.12 -5.07 117.16 110.27 1wh6 n TYR 14 Ca -0.02 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.39 1wh6 n TYR 14 Cb 0.36 -0.08 -0.00 0.00 -0.31 0.00 0.00 39.34 39.31 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 -1.36 3.46 0.70 -0.72 6.06 -0.55 -5.04 118.95 121.49 1wh6 s ARG 15 Ca -0.04 1.26 -0.06 0.00 -2.50 0.00 0.00 55.73 54.39 1wh6 s ARG 15 Cb 0.01 -2.05 0.07 0.00 0.06 0.00 0.00 34.95 33.04 1wh6 s ARG 15 CO 0.07 -0.70 1.00 -1.83 -2.50 0.00 0.00 175.30 171.33 1wh6 s GLU 16 N -3.81 2.13 0.04 5.12 -1.05 -1.26 -4.44 118.70 115.44 1wh6 s GLU 16 Ca 0.65 -0.38 -0.12 0.00 -0.15 0.00 0.00 54.97 54.97 1wh6 s GLU 16 Cb -0.16 -2.20 0.01 0.00 -0.44 0.00 0.00 34.13 31.34 1wh6 s GLU 16 CO 0.32 -1.24 0.25 0.54 0.95 0.00 0.00 175.26 176.07 1wh6 s VAL 17 N -3.21 0.09 -0.90 1.83 0.11 -1.26 -5.03 120.40 112.03 1wh6 s VAL 17 Ca 0.61 -0.76 -0.22 0.00 -2.93 0.00 0.00 61.98 58.68 1wh6 s VAL 17 Cb -0.10 -0.88 0.08 0.00 -1.53 0.00 0.00 36.38 33.95 1wh6 s VAL 17 CO 0.44 -0.42 1.23 -1.81 -3.33 0.00 0.00 175.10 171.21 1wh6 s ASP 18 N -1.98 6.47 0.61 3.54 1.11 -1.26 -4.47 116.67 120.68 1wh6 s ASP 18 Ca -0.06 -1.52 0.33 0.00 0.18 0.00 0.00 52.55 51.48 1wh6 s ASP 18 Cb -0.02 -2.48 1.96 0.00 1.07 0.00 0.00 42.92 43.45 1wh6 s ASP 18 CO -0.03 -1.35 2.26 0.71 1.18 0.00 0.00 175.17 177.94 1wh6 h THR 19 N 6.21 0.38 0.08 -1.27 1.35 -1.96 0.76 112.91 118.45 1wh6 h THR 19 Ca 0.06 0.00 -0.25 0.00 -0.55 0.00 0.00 66.41 65.67 1wh6 h THR 19 Cb 1.03 0.97 -0.00 0.00 -1.73 0.00 0.00 68.15 68.42 1wh6 h THR 19 CO 1.25 0.00 -1.11 -0.07 -0.25 0.00 0.00 175.52 175.34 1wh6 h LEU 20 N 0.00 0.35 0.13 3.87 -0.00 -1.89 -2.61 115.31 115.16 1wh6 h LEU 20 Ca 0.01 -0.35 -0.28 0.00 -0.00 0.00 0.00 57.88 57.26 1wh6 h LEU 20 Cb 0.07 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 40.62 1wh6 h LEU 20 CO -0.00 1.23 -1.25 -0.08 -0.00 0.00 0.00 178.44 178.34 1wh6 h GLU 21 N 0.09 0.27 0.45 1.13 4.57 -1.76 -3.13 114.58 116.19 1wh6 h GLU 21 Ca -0.10 -0.47 -0.01 0.00 -1.18 0.00 0.00 59.36 57.61 1wh6 h GLU 21 Cb 1.82 0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 30.57 1wh6 h GLU 21 CO 0.18 1.22 -0.38 1.25 -1.18 0.00 0.00 179.01 180.10 1wh6 h LEU 22 N 0.07 -1.01 -0.49 1.64 5.85 -0.93 0.11 115.31 120.55 1wh6 h LEU 22 Ca -0.14 0.08 0.08 0.00 0.84 0.00 0.00 57.88 58.74 1wh6 h LEU 22 Cb 1.98 0.33 -0.07 0.00 0.37 0.00 0.00 40.66 43.26 1wh6 h LEU 22 CO 0.20 -0.54 0.10 0.71 -0.34 0.00 0.00 178.44 178.57 1wh6 h THR 23 N -0.82 0.73 -0.23 1.05 1.35 -1.59 -0.54 112.91 112.85 1wh6 h THR 23 Ca -0.04 -0.08 0.04 0.00 -0.55 0.00 0.00 66.41 65.77 1wh6 h THR 23 Cb 0.72 0.47 -0.07 0.00 -1.73 0.00 0.00 68.15 67.54 1wh6 h THR 23 CO -0.02 0.04 -0.54 0.03 -0.25 0.00 0.00 175.52 174.78 1wh6 h ARG 24 N 0.24 -0.49 -0.84 4.72 3.08 -1.40 0.16 114.38 119.86 1wh6 h ARG 24 Ca 0.25 0.03 0.02 0.00 0.07 0.00 0.00 59.98 60.35 1wh6 h ARG 24 Cb 0.33 0.11 -0.05 0.00 0.08 0.00 0.00 29.97 30.44 1wh6 h ARG 24 CO -0.32 -0.32 0.55 1.96 -1.07 0.00 0.00 179.97 180.77 1wh6 h GLN 25 N -0.51 1.05 -0.02 0.04 1.08 -0.26 0.16 115.11 116.65 1wh6 h GLN 25 Ca 0.04 -0.06 -0.00 0.00 -1.45 0.00 0.00 58.65 57.18 1wh6 h GLN 25 Cb 0.63 -0.24 -0.00 0.00 -0.05 0.00 0.00 27.48 27.83 1wh6 h GLN 25 CO -0.48 0.69 0.01 0.28 -0.95 0.00 0.00 178.83 178.38 1wh6 h VAL 26 N 1.08 1.09 -0.54 -0.54 2.07 -0.51 -0.10 116.25 118.79 1wh6 h VAL 26 Ca 0.32 -0.26 -0.06 0.00 0.82 0.00 0.00 66.70 67.52 1wh6 h VAL 26 Cb -0.04 1.23 -0.02 0.00 -1.52 0.00 0.00 31.29 30.94 1wh6 h VAL 26 CO -0.09 0.07 0.08 0.11 0.02 0.00 0.00 177.57 177.77 1wh6 h LYS 27 N -0.08 0.87 0.57 1.57 1.57 0.32 0.15 116.57 121.54 1wh6 h LYS 27 Ca 0.01 -0.21 -0.02 0.00 -1.87 0.00 0.00 60.65 58.56 1wh6 h LYS 27 Cb 0.11 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.30 1wh6 h LYS 27 CO -0.00 0.81 -0.33 0.93 -0.57 0.00 0.00 179.45 180.30 1wh6 h GLU 28 N 0.82 -0.81 -0.43 3.15 5.08 -0.65 -0.98 114.58 120.76 1wh6 h GLU 28 Ca 0.17 0.06 -0.08 0.00 -1.00 0.00 0.00 59.36 58.50 1wh6 h GLU 28 Cb 0.38 0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.79 1wh6 h GLU 28 CO 0.01 -0.54 -0.07 -0.22 -1.00 0.00 0.00 179.01 177.19 1wh6 h LYS 29 N -0.84 0.74 -0.61 2.33 3.64 -0.60 0.17 116.57 121.39 1wh6 h LYS 29 Ca -0.07 -0.22 -0.10 0.00 -1.27 0.00 0.00 60.65 58.99 1wh6 h LYS 29 Cb 0.67 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.40 1wh6 h LYS 29 CO 0.09 0.79 -0.00 -0.07 -2.27 0.00 0.00 179.45 177.99 1wh6 h LEU 30 N 0.68 1.06 -1.03 5.20 3.38 -0.74 0.52 115.31 124.38 1wh6 h LEU 30 Ca 0.12 -0.31 -0.08 0.00 0.09 0.00 0.00 57.88 57.71 1wh6 h LEU 30 Cb 0.51 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.96 1wh6 h LEU 30 CO 0.03 1.11 -0.13 0.00 0.09 0.00 0.00 178.44 179.54 1wh6 h ALA 31 N 0.99 1.19 0.75 1.53 0.00 -0.61 0.86 119.26 123.97 1wh6 h ALA 31 Ca 0.17 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 1wh6 h ALA 31 Cb 0.57 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.23 1wh6 h ALA 31 CO 0.03 0.52 -0.36 -0.22 0.00 0.00 0.00 179.25 179.22 1wh6 h LYS 32 N 0.50 -0.96 0.00 0.00 3.64 -0.26 -3.13 116.57 116.35 1wh6 h LYS 32 Ca 0.09 0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 1wh6 h LYS 32 Cb 0.52 0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1wh6 h LYS 32 CO 0.03 -0.64 0.00 0.09 -2.27 0.00 0.00 179.45 176.66 1wh6 n ASN 33 N -5.16 0.00 -3.13 4.20 4.13 0.14 -4.94 115.26 110.50 1wh6 n ASN 33 Ca -0.12 0.03 -0.05 0.00 1.68 0.00 0.00 54.58 56.12 1wh6 n ASN 33 Cb 0.39 -0.31 0.00 0.00 -1.54 0.00 0.00 39.78 38.33 1wh6 n ASN 33 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1wh6 n GLY 34 N 0.54 -1.23 3.20 7.41 0.00 0.09 -5.05 105.19 110.15 1wh6 n GLY 34 Ca 0.10 0.63 -0.24 0.00 0.00 0.00 0.00 46.02 46.50 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 -2.90 1.45 -0.16 -0.61 1.01 -0.01 -5.02 121.20 114.97 1wh6 s ILE 35 Ca 0.05 -1.01 -0.29 0.00 0.00 0.00 0.00 60.65 59.40 1wh6 s ILE 35 Cb -0.01 -1.25 -0.03 0.00 0.01 0.00 0.00 42.46 41.18 1wh6 s ILE 35 CO 0.77 0.22 1.43 0.00 0.00 0.00 0.00 174.94 177.37 1wh6 h GLN 37 N 9.11 0.54 0.16 0.00 4.20 -1.99 -1.09 115.11 126.03 1wh6 h GLN 37 Ca -0.31 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.36 1wh6 h GLN 37 Cb 1.13 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.79 1wh6 h GLN 37 CO 0.98 0.36 -0.08 -0.09 -0.67 0.00 0.00 178.83 179.33 1wh6 h ARG 38 N 0.55 -0.21 -0.27 1.46 1.12 -1.92 -1.45 114.38 113.66 1wh6 h ARG 38 Ca 0.38 0.01 -0.14 0.00 -1.11 0.00 0.00 59.98 59.12 1wh6 h ARG 38 Cb 0.69 0.05 -0.00 0.00 -0.01 0.00 0.00 29.97 30.69 1wh6 h ARG 38 CO -0.14 -0.10 -0.36 0.82 -3.11 0.00 0.00 179.97 177.08 1wh6 h ILE 39 N -0.26 1.30 -0.54 1.20 2.04 -1.73 0.31 117.51 119.83 1wh6 h ILE 39 Ca -0.02 -1.55 0.11 0.00 1.00 0.00 0.00 64.86 64.39 1wh6 h ILE 39 Cb 0.20 1.65 -0.11 0.00 -0.74 0.00 0.00 36.82 37.82 1wh6 h ILE 39 CO 0.04 0.50 -0.19 0.15 0.00 0.00 0.00 178.15 178.64 1wh6 h PHE 40 N 0.47 -0.45 0.17 1.37 3.57 -1.27 -0.19 116.94 120.60 1wh6 h PHE 40 Ca 0.03 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1wh6 h PHE 40 Cb 0.95 0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.96 1wh6 h PHE 40 CO 0.08 -0.28 -0.17 0.78 -2.23 0.00 0.00 178.31 176.49 1wh6 h GLY 41 N -0.06 -0.35 0.76 2.40 0.00 -0.77 0.15 103.07 105.20 1wh6 h GLY 41 Ca 0.26 0.19 0.08 0.00 0.00 0.00 0.00 47.33 47.86 1wh6 h GLY 41 CO -0.59 -0.16 0.59 0.83 0.00 0.00 0.00 176.54 177.21 1wh6 h GLU 42 N -0.36 0.95 0.00 4.80 4.39 -0.50 0.07 114.58 123.93 1wh6 h GLU 42 Ca 0.00 -0.06 -0.14 0.00 0.34 0.00 0.00 59.36 59.50 1wh6 h GLU 42 Cb 0.34 -0.21 -0.02 0.00 -0.10 0.00 0.00 28.75 28.76 1wh6 h GLU 42 CO -0.04 0.63 -1.27 1.63 -1.16 0.00 0.00 179.01 178.79 1wh6 n LYS 43 N -4.52 0.34 0.24 2.33 5.02 -0.12 -3.50 118.16 117.95 1wh6 n LYS 43 Ca 0.15 0.14 -0.13 0.00 -2.02 0.00 0.00 58.31 56.45 1wh6 n LYS 43 Cb 0.25 -1.08 -0.07 0.00 -0.02 0.00 0.00 35.03 34.11 1wh6 n LYS 43 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1wh6 h VAL 44 N -0.60 0.35 0.00 -0.18 2.07 -0.88 -3.29 116.25 113.71 1wh6 h VAL 44 Ca -0.21 -0.48 -0.04 0.00 0.82 0.00 0.00 66.70 66.78 1wh6 h VAL 44 Cb 0.99 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.25 1wh6 h VAL 44 CO -0.13 0.06 -0.21 -0.07 0.02 0.00 0.00 177.57 177.24 1wh6 h LEU 45 N -1.00 0.00 1.33 2.57 3.38 -1.29 -3.47 115.31 116.83 1wh6 h LEU 45 Ca -0.07 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 57.55 1wh6 h LEU 45 Cb 0.59 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.24 1wh6 h LEU 45 CO 0.11 0.21 -0.36 0.61 0.09 0.00 0.00 178.44 179.09 1wh6 n GLY 46 N 1.15 1.12 3.96 0.83 0.00 -0.09 -4.96 105.19 107.20 1wh6 n GLY 46 Ca 0.03 -0.17 -0.23 0.00 0.00 0.00 0.00 46.02 45.66 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 -4.31 3.39 0.55 0.99 1.43 -0.60 -4.95 118.68 115.17 1wh6 s LEU 47 Ca 0.00 0.20 -0.18 0.00 -1.03 0.00 0.00 54.13 53.12 1wh6 s LEU 47 Cb 0.00 -3.06 -0.06 0.00 0.03 0.00 0.00 46.19 43.10 1wh6 s LEU 47 CO 0.00 -0.99 1.05 -0.55 0.23 0.00 0.00 176.35 176.09 1wh6 s SER 48 N -4.34 6.02 0.19 2.29 0.15 -1.26 -3.83 113.70 112.92 1wh6 s SER 48 Ca 0.54 1.86 -0.11 0.00 0.70 0.00 0.00 55.95 58.94 1wh6 s SER 48 Cb -0.10 -2.54 0.11 0.00 -1.71 0.00 0.00 66.02 61.78 1wh6 s SER 48 CO 0.39 -1.00 1.80 1.56 1.20 0.00 0.00 173.24 177.19 1wh6 h GLN 49 N 0.91 0.93 0.12 5.44 7.50 -1.95 -0.46 115.11 127.60 1wh6 h GLN 49 Ca -0.48 -0.11 -0.27 0.00 0.50 0.00 0.00 58.65 58.29 1wh6 h GLN 49 Cb 1.22 -0.18 0.01 0.00 0.05 0.00 0.00 27.48 28.58 1wh6 h GLN 49 CO 0.58 0.70 -1.21 0.78 -1.50 0.00 0.00 178.83 178.18 1wh6 h GLY 50 N 0.91 0.41 0.38 3.46 0.00 -1.98 -2.19 103.07 104.05 1wh6 h GLY 50 Ca 0.23 -0.95 0.04 0.00 0.00 0.00 0.00 47.33 46.66 1wh6 h GLY 50 CO -0.04 0.83 -0.23 1.76 0.00 0.00 0.00 176.54 178.86 1wh6 h SER 51 N 0.13 -0.71 0.19 0.19 0.02 -1.89 -0.32 113.55 111.15 1wh6 h SER 51 Ca -0.14 0.11 -0.02 0.00 -0.84 0.00 0.00 61.79 60.89 1wh6 h SER 51 Cb 1.91 0.31 -0.00 0.00 0.14 0.00 0.00 62.40 64.75 1wh6 h SER 51 CO 0.21 -0.29 -0.10 1.62 -1.14 0.00 0.00 176.83 177.13 1wh6 h VAL 52 N -0.33 0.75 0.17 2.27 3.04 -1.10 -0.49 116.25 120.55 1wh6 h VAL 52 Ca 0.08 -0.37 -0.01 0.00 -1.01 0.00 0.00 66.70 65.39 1wh6 h VAL 52 Cb 0.45 1.22 0.00 0.00 -2.01 0.00 0.00 31.29 30.95 1wh6 h VAL 52 CO -0.26 0.09 -0.08 -1.28 -1.01 0.00 0.00 177.57 175.04 1wh6 h SER 53 N 0.00 -0.19 -0.33 3.17 0.87 -0.63 -2.47 113.55 113.96 1wh6 h SER 53 Ca -0.00 -0.32 -0.01 0.00 -1.23 0.00 0.00 61.79 60.23 1wh6 h SER 53 Cb 0.21 0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.20 1wh6 h SER 53 CO 0.01 0.26 0.19 0.44 -0.53 0.00 0.00 176.83 177.20 1wh6 h ASP 54 N -0.69 0.44 0.54 6.23 3.32 -0.76 -1.43 116.42 124.07 1wh6 h ASP 54 Ca -0.02 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 56.98 1wh6 h ASP 54 Cb 0.50 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 1wh6 h ASP 54 CO 0.04 0.36 -0.43 0.24 -1.72 0.00 0.00 179.24 177.73 1wh6 h MET 55 N 0.50 -0.91 0.00 3.56 2.86 -1.08 -0.20 114.93 119.66 1wh6 h MET 55 Ca 0.13 0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.83 1wh6 h MET 55 Cb 0.03 0.21 0.00 0.00 0.06 0.00 0.00 31.60 31.90 1wh6 h MET 55 CO -0.02 -0.61 0.00 1.28 1.06 0.00 0.00 176.91 178.62 1wh6 n LEU 56 N -5.10 0.50 -0.10 1.22 4.77 -0.94 -2.76 117.00 114.60 1wh6 n LEU 56 Ca -0.11 0.62 -0.18 0.00 -0.03 0.00 0.00 56.01 56.30 1wh6 n LEU 56 Cb 0.41 -0.54 -0.08 0.00 -2.33 0.00 0.00 43.42 40.89 1wh6 n LEU 56 CO 0.26 -0.44 -0.74 -1.20 -1.33 0.00 0.00 177.39 173.94 1wh6 n SER 57 N -2.05 1.88 -3.19 -1.43 7.64 -0.56 -4.85 113.62 111.06 1wh6 n SER 57 Ca 0.03 0.44 -0.23 0.00 1.01 0.00 0.00 58.87 60.11 1wh6 n SER 57 Cb 0.23 -0.88 -0.05 0.00 -1.01 0.00 0.00 64.21 62.50 1wh6 n SER 57 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 1wh6 n ARG 58 N -4.43 1.54 -0.93 1.43 1.85 -0.10 -5.09 116.66 110.93 1wh6 n ARG 58 Ca -0.30 -3.81 -0.30 0.00 -1.00 0.00 0.00 57.85 52.44 1wh6 n ARG 58 Cb 0.62 -1.73 0.15 0.00 -1.05 0.00 0.00 32.46 30.45 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 -2.19 1.15 0.12 2.89 0.04 -1.11 -4.76 135.00 131.14 1wh6 s PRO 59 Ca 0.40 1.21 -0.00 0.00 0.04 0.00 0.00 61.00 62.64 1wh6 s PRO 59 Cb 0.24 -1.77 -0.04 0.00 0.04 0.00 0.00 34.50 32.97 1wh6 s PRO 59 CO -0.09 -2.43 0.29 0.15 0.04 0.00 0.00 177.00 174.96 1wh6 s LYS 60 N -4.75 3.48 0.62 4.56 1.02 -1.26 -4.97 119.74 118.44 1wh6 s LYS 60 Ca 0.65 -0.41 -0.17 0.00 0.02 0.00 0.00 55.97 56.06 1wh6 s LYS 60 Cb -0.21 -2.96 -0.02 0.00 -0.52 0.00 0.00 37.83 34.13 1wh6 s LYS 60 CO 0.58 0.53 1.15 -1.25 -0.92 0.00 0.00 175.35 175.44 1wh6 s PRO 61 N -2.86 2.90 0.26 -1.68 0.04 -1.26 -4.76 135.00 127.64 1wh6 s PRO 61 Ca 0.36 1.59 -0.02 0.00 0.04 0.00 0.00 61.00 62.98 1wh6 s PRO 61 Cb -0.12 -1.95 0.54 0.00 0.04 0.00 0.00 34.50 33.02 1wh6 s PRO 61 CO 0.28 -1.21 1.72 2.35 0.04 0.00 0.00 177.00 180.18 1wh6 h TRP 62 N 0.49 0.54 -1.00 0.56 2.91 -1.95 -1.56 115.95 115.95 1wh6 h TRP 62 Ca -0.49 0.04 0.11 0.00 1.13 0.00 0.00 58.89 59.68 1wh6 h TRP 62 Cb 1.27 -0.12 -0.08 0.00 -0.51 0.00 0.00 29.16 29.72 1wh6 h TRP 62 CO 0.51 0.02 0.63 0.77 -1.03 0.00 0.00 178.44 179.34 1wh6 h SER 63 N 0.42 0.94 1.81 2.65 0.02 -1.93 -2.03 113.55 115.43 1wh6 h SER 63 Ca 0.46 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 61.45 1wh6 h SER 63 Cb 0.76 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 63.15 1wh6 h SER 63 CO -0.45 0.52 -0.19 0.11 -1.14 0.00 0.00 176.83 175.68 1wh6 h LYS 64 N 1.02 0.00 -7.26 3.45 1.79 -1.65 -3.45 116.57 110.47 1wh6 h LYS 64 Ca 0.48 0.00 -0.49 0.00 -2.18 0.00 0.00 60.65 58.46 1wh6 h LYS 64 Cb 0.43 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.11 1wh6 h LYS 64 CO -0.24 0.00 0.38 -0.51 -1.08 0.00 0.00 179.45 178.00 1wh6 s LEU 65 N -6.04 3.43 0.00 2.94 1.43 -0.77 -5.02 118.68 114.65 1wh6 s LEU 65 Ca 0.06 1.46 0.03 0.00 -1.03 0.00 0.00 54.13 54.64 1wh6 s LEU 65 Cb 0.06 -4.46 0.03 0.00 0.03 0.00 0.00 46.19 41.85 1wh6 s LEU 65 CO 0.69 -0.73 0.22 0.35 0.23 0.00 0.00 176.35 177.11 1wh6 n THR 66 N -2.20 0.00 -0.17 5.49 -2.24 -1.26 -4.88 114.28 109.01 1wh6 n THR 66 Ca 0.06 -2.02 -0.01 0.00 -2.27 0.00 0.00 64.05 59.81 1wh6 n THR 66 Cb 0.54 0.13 0.07 0.00 -2.10 0.00 0.00 70.33 68.97 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 0.12 -0.34 -0.78 4.20 -1.98 0.21 115.11 116.54 1wh6 h GLN 67 Ca -0.34 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.34 1wh6 h GLN 67 Cb 1.13 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.87 1wh6 h GLN 67 CO 0.54 0.08 0.10 -0.22 -0.67 0.00 0.00 178.83 178.67 1wh6 h LYS 68 N 0.13 0.53 0.00 1.46 3.11 -2.02 -2.57 116.57 117.21 1wh6 h LYS 68 Ca 0.28 -0.12 -0.01 0.00 -2.81 0.00 0.00 60.65 57.99 1wh6 h LYS 68 Cb 0.43 -0.08 -0.00 0.00 -1.00 0.00 0.00 32.23 31.58 1wh6 h LYS 68 CO -0.45 0.56 -0.05 0.78 -2.81 0.00 0.00 179.45 177.48 1wh6 h GLY 69 N 0.40 0.00 1.05 5.01 0.00 -1.55 -3.09 103.07 104.88 1wh6 h GLY 69 Ca 0.11 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 47.31 1wh6 h GLY 69 CO -0.00 0.00 -1.27 3.21 0.00 0.00 0.00 176.54 178.47 1wh6 h ARG 70 N 0.00 0.00 -0.99 4.80 3.08 -0.33 -3.40 114.38 117.54 1wh6 h ARG 70 Ca -0.00 0.00 0.11 0.00 0.07 0.00 0.00 59.98 60.16 1wh6 h ARG 70 Cb 0.10 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 30.02 1wh6 h ARG 70 CO 0.01 0.24 -0.53 0.39 -1.07 0.00 0.00 179.97 179.00 1wh6 n GLU 71 N -2.86 -0.38 -0.01 0.04 -0.58 -1.00 -1.00 120.64 114.85 1wh6 n GLU 71 Ca -0.07 1.50 -0.11 0.00 -0.42 0.00 0.00 57.16 58.06 1wh6 n GLU 71 Cb 0.77 -2.21 0.03 0.00 -0.57 0.00 0.00 31.44 29.47 1wh6 n GLU 71 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1wh6 h PRO 72 N 0.00 0.62 -0.92 3.49 0.13 -1.80 -2.89 132.00 130.63 1wh6 h PRO 72 Ca 0.21 -0.39 0.07 0.00 -0.87 0.00 0.00 66.00 65.01 1wh6 h PRO 72 Cb 0.45 0.05 -0.07 0.00 0.13 0.00 0.00 31.00 31.57 1wh6 h PRO 72 CO -0.94 1.01 0.58 0.74 -0.23 0.00 0.00 178.00 179.16 1wh6 h PHE 73 N 0.47 1.08 -0.46 1.56 -1.00 -1.61 -0.75 116.94 116.25 1wh6 h PHE 73 Ca 0.01 0.03 0.01 0.00 2.81 0.00 0.00 57.97 60.82 1wh6 h PHE 73 Cb 1.11 -0.35 -0.02 0.00 3.61 0.00 0.00 35.95 40.30 1wh6 h PHE 73 CO 0.05 0.55 0.30 0.82 -1.61 0.00 0.00 178.31 178.41 1wh6 h ILE 74 N 1.05 1.11 -0.19 -0.55 2.04 -0.90 -1.33 117.51 118.75 1wh6 h ILE 74 Ca 0.40 -0.21 -0.07 0.00 1.00 0.00 0.00 64.86 65.99 1wh6 h ILE 74 Cb 0.19 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 36.70 1wh6 h ILE 74 CO -0.18 0.11 -0.19 0.03 0.00 0.00 0.00 178.15 177.92 1wh6 h ARG 75 N 0.61 0.33 -0.54 2.37 3.08 -1.17 0.25 114.38 119.31 1wh6 h ARG 75 Ca 0.17 -0.10 0.06 0.00 0.07 0.00 0.00 59.98 60.18 1wh6 h ARG 75 Cb -0.06 -0.03 -0.05 0.00 0.08 0.00 0.00 29.97 29.91 1wh6 h ARG 75 CO -0.04 0.51 0.24 0.52 -1.07 0.00 0.00 179.97 180.13 1wh6 h MET 76 N 0.30 0.44 0.23 0.04 2.86 -0.60 -0.85 114.93 117.36 1wh6 h MET 76 Ca 0.05 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.66 1wh6 h MET 76 Cb 0.52 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1wh6 h MET 76 CO 0.03 0.29 -0.11 1.96 1.06 0.00 0.00 176.91 180.15 1wh6 h GLN 77 N 0.46 -0.30 -0.41 1.72 4.20 -0.38 -3.02 115.11 117.38 1wh6 h GLN 77 Ca 0.25 0.02 0.01 0.00 0.06 0.00 0.00 58.65 58.99 1wh6 h GLN 77 Cb 0.22 0.07 -0.02 0.00 0.30 0.00 0.00 27.48 28.04 1wh6 h GLN 77 CO -0.21 -0.08 0.26 -0.07 -0.67 0.00 0.00 178.83 178.06 1wh6 h LEU 78 N -0.47 0.43 -1.72 1.46 3.38 -0.85 -1.95 115.31 115.60 1wh6 h LEU 78 Ca -0.03 -0.00 0.06 0.00 0.09 0.00 0.00 57.88 57.99 1wh6 h LEU 78 Cb 0.35 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 1wh6 h LEU 78 CO 0.05 0.31 0.30 -0.25 0.09 0.00 0.00 178.44 178.94 1wh6 h TRP 79 N 0.52 0.35 -0.72 1.13 7.01 -1.17 0.34 115.95 123.40 1wh6 h TRP 79 Ca 0.16 0.01 0.08 0.00 2.11 0.00 0.00 58.89 61.25 1wh6 h TRP 79 Cb -0.02 -0.11 -0.07 0.00 -2.10 0.00 0.00 29.16 26.86 1wh6 h TRP 79 CO -0.06 0.19 0.39 -0.07 -2.79 0.00 0.00 178.44 176.09 1wh6 h LEU 80 N 0.35 0.54 0.00 0.65 3.38 -1.21 -1.38 115.31 117.64 1wh6 h LEU 80 Ca 0.19 0.05 -0.16 0.00 0.09 0.00 0.00 57.88 58.05 1wh6 h LEU 80 Cb 0.32 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.99 1wh6 h LEU 80 CO -0.04 0.32 -1.30 -0.24 0.09 0.00 0.00 178.44 177.27 1wh6 n SER 81 N -4.81 1.89 0.16 -0.43 2.88 -0.79 -4.67 113.62 107.86 1wh6 n SER 81 Ca 0.11 0.43 0.03 0.00 -1.33 0.00 0.00 58.87 58.11 1wh6 n SER 81 Cb 0.24 -0.84 0.25 0.00 -0.75 0.00 0.00 64.21 63.11 1wh6 n SER 81 CO 0.00 0.00 0.00 0.44 -1.23 0.00 0.00 175.04 174.25 1wh6 h ASP 82 N -1.00 0.00 -0.55 -3.46 5.19 -0.45 -3.47 116.42 112.67 1wh6 h ASP 82 Ca -0.24 0.00 -0.11 0.00 -0.62 0.00 0.00 57.03 56.06 1wh6 h ASP 82 Cb 1.08 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 40.55 1wh6 h ASP 82 CO -0.15 0.48 -0.10 1.67 -3.12 0.00 0.00 179.24 178.02 1wh6 n GLN 83 N -3.57 -1.71 -3.55 3.56 7.27 -0.52 -3.26 117.38 115.60 1wh6 n GLN 83 Ca -0.00 0.51 -0.29 0.00 0.07 0.00 0.00 57.00 57.29 1wh6 n GLN 83 Cb 0.57 -4.48 0.02 0.00 2.41 0.00 0.00 30.24 28.77 1wh6 n GLN 83 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 1wh6 n LEU 84 N -0.77 -2.91 0.00 1.69 4.32 -1.26 -4.96 117.00 113.11 1wh6 n LEU 84 Ca -0.05 -0.42 0.00 0.00 -0.02 0.00 0.00 56.01 55.51 1wh6 n LEU 84 Cb 0.37 -1.84 0.00 0.00 -1.62 0.00 0.00 43.42 40.32 1wh6 n LEU 84 CO 0.08 -0.09 0.04 0.61 -1.22 0.00 0.00 177.39 176.82 1wh6 n GLY 85 N -0.86 -0.45 2.12 -0.72 0.00 -1.20 -5.01 105.19 99.07 1wh6 n GLY 85 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.78 0.00 -3.63 1.61 -0.06 -1.26 -5.15 117.38 107.11 1wh6 n GLN 86 Ca 0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 57.00 54.89 1wh6 n GLN 86 Cb 0.00 0.00 -0.07 0.00 -4.06 0.00 0.00 30.24 26.11 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1wh6 s ALA 87 N -2.00 -1.92 -0.14 1.69 0.00 -1.26 -5.18 121.76 112.95 1wh6 s ALA 87 Ca 0.00 1.87 -0.26 0.00 0.00 0.00 0.00 51.96 53.56 1wh6 s ALA 87 Cb 0.00 -1.27 0.06 0.00 0.00 0.00 0.00 23.12 21.92 1wh6 s ALA 87 CO 0.00 -0.27 0.65 0.54 0.00 0.00 0.00 175.76 176.68 1wh6 s VAL 88 N 0.10 0.00 0.00 0.00 0.11 -1.26 -5.10 120.40 114.25 1wh6 s VAL 88 Ca 0.02 -0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.03 1wh6 s VAL 88 Cb -0.04 -0.94 0.00 0.00 -1.53 0.00 0.00 36.38 33.87 1wh6 s VAL 88 CO -0.03 -0.02 0.00 0.61 -3.33 0.00 0.00 175.10 172.33 1wh6 n GLY 89 N 1.77 -2.32 3.68 6.54 0.00 -1.26 -5.10 105.19 108.50 1wh6 n GLY 89 Ca -0.17 0.77 -0.42 0.00 0.00 0.00 0.00 46.02 46.20 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 -0.43 4.20 0.06 1.61 1.11 -1.26 -4.92 119.66 120.03 1wh6 s GLN 90 Ca 0.00 2.29 -0.09 0.00 0.01 0.00 0.00 55.36 57.57 1wh6 s GLN 90 Cb 0.00 -3.71 0.00 0.00 -1.01 0.00 0.00 33.01 28.29 1wh6 s GLN 90 CO 0.00 -0.76 0.19 1.14 0.01 0.00 0.00 175.29 175.87 1wh6 s GLN 91 N 3.02 0.75 -0.31 2.91 -2.07 -1.26 -5.10 119.66 117.61 1wh6 s GLN 91 Ca 0.74 -0.78 -0.29 0.00 -1.82 0.00 0.00 55.36 53.21 1wh6 s GLN 91 Cb -0.38 0.31 -0.01 0.00 -1.09 0.00 0.00 33.01 31.84 1wh6 s GLN 91 CO 0.32 -0.22 1.57 -1.25 -1.32 0.00 0.00 175.29 174.39 1wh6 s PRO 92 N -3.14 3.63 0.05 9.60 0.04 -1.26 -4.90 135.00 139.02 1wh6 s PRO 92 Ca -0.01 1.36 -0.25 0.00 0.04 0.00 0.00 61.00 62.14 1wh6 s PRO 92 Cb 0.02 -4.06 -0.17 0.00 0.04 0.00 0.00 34.50 30.33 1wh6 s PRO 92 CO -0.07 -1.49 1.52 0.78 0.04 0.00 0.00 177.00 177.78 1wh6 h GLY 93 N 12.25 -0.18 -6.67 0.56 0.00 -1.98 -3.47 103.07 103.58 1wh6 h GLY 93 Ca -0.31 0.07 -0.54 0.00 0.00 0.00 0.00 47.33 46.55 1wh6 h GLY 93 CO 1.03 -0.07 -0.88 0.00 0.00 0.00 0.00 176.54 176.62 1wh6 n ALA 94 N -2.26 -1.78 -2.54 3.60 0.00 -1.26 -5.00 120.51 111.26 1wh6 n ALA 94 Ca -0.09 -0.22 -0.24 0.00 0.00 0.00 0.00 53.44 52.90 1wh6 n ALA 94 Cb 0.16 -1.98 -0.07 0.00 0.00 0.00 0.00 19.45 17.57 1wh6 n ALA 94 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1wh6 s SER 95 N -4.05 4.51 0.14 0.00 0.01 -1.26 -5.16 113.70 107.89 1wh6 s SER 95 Ca 0.23 -0.82 0.05 0.00 1.31 0.00 0.00 55.95 56.72 1wh6 s SER 95 Cb -0.13 -0.69 -0.04 0.00 0.21 0.00 0.00 66.02 65.38 1wh6 s SER 95 CO 0.92 -0.24 -0.11 -0.44 0.41 0.00 0.00 173.24 173.78 1wh6 s SER 96 N -3.78 1.80 0.00 2.44 0.01 -1.26 -5.17 113.70 107.75 1wh6 s SER 96 Ca 0.36 -0.94 0.00 0.00 1.31 0.00 0.00 55.95 56.67 1wh6 s SER 96 Cb -0.02 -0.02 0.00 0.00 0.21 0.00 0.00 66.02 66.18 1wh6 s SER 96 CO 0.21 -0.28 0.00 0.61 0.41 0.00 0.00 173.24 174.19 1wh6 n GLY 97 N 0.05 -0.10 0.12 3.44 0.00 -1.26 -5.08 105.19 102.36 1wh6 n GLY 97 Ca -0.12 -0.92 -0.12 0.00 0.00 0.00 0.00 46.02 44.87 1wh6 n GLY 97 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wh6 h PRO 98 N 0.00 -0.18 -2.58 1.61 0.13 -2.03 -3.50 132.00 125.45 1wh6 h PRO 98 Ca 0.00 0.01 0.29 0.00 -0.87 0.00 0.00 66.00 65.44 1wh6 h PRO 98 Cb 0.00 0.04 -0.09 0.00 0.13 0.00 0.00 31.00 31.08 1wh6 h PRO 98 CO 0.00 0.27 -0.50 0.43 -0.23 0.00 0.00 178.00 177.97 1wh6 n SER 99 N -4.93 -6.55 -3.82 1.44 7.64 -1.26 -4.96 113.62 101.18 1wh6 n SER 99 Ca -0.08 0.56 -0.30 0.00 1.01 0.00 0.00 58.87 60.05 1wh6 n SER 99 Cb 0.27 -3.62 0.01 0.00 -1.01 0.00 0.00 64.21 59.86 1wh6 n SER 99 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wh6 n SER 100 N -4.32 -4.88 0.00 6.43 7.64 -1.26 -5.18 113.62 112.04 1wh6 n SER 100 Ca -0.01 -1.02 0.00 0.00 1.01 0.00 0.00 58.87 58.86 1wh6 n SER 100 Cb 0.63 -2.07 0.00 0.00 -1.01 0.00 0.00 64.21 61.76 1wh6 n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64