#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 -7.24 0.01 1.61 7.64 -1.26 -5.05 113.62 109.33 1wh6 n SER 2 Ca 0.00 0.72 0.00 0.00 1.01 0.00 0.00 58.87 60.60 1wh6 n SER 2 Cb 0.00 -3.82 0.00 0.00 -1.01 0.00 0.00 64.21 59.38 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 -3.90 -0.09 -4.77 6.43 2.88 -1.26 -5.17 113.62 107.74 1wh6 n SER 3 Ca -0.02 0.03 -0.27 0.00 -1.33 0.00 0.00 58.87 57.29 1wh6 n SER 3 Cb 0.56 0.32 -0.06 0.00 -0.75 0.00 0.00 64.21 64.28 1wh6 n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wh6 s GLY 4 N -2.63 2.49 -0.45 0.46 0.00 -1.26 -5.12 107.32 100.81 1wh6 s GLY 4 Ca 0.00 -1.63 0.07 0.00 0.00 0.00 0.00 44.72 43.17 1wh6 s GLY 4 CO 0.00 -1.99 0.66 -1.35 0.00 0.00 0.00 173.10 170.42 1wh6 s SER 5 N -3.96 -1.39 -0.04 1.64 1.04 -1.26 -5.14 113.70 104.59 1wh6 s SER 5 Ca 0.32 -1.22 -0.30 0.00 0.48 0.00 0.00 55.95 55.23 1wh6 s SER 5 Cb 0.03 1.87 -0.05 0.00 0.10 0.00 0.00 66.02 67.97 1wh6 s SER 5 CO 0.18 -0.12 1.52 -0.44 0.98 0.00 0.00 173.24 175.36 1wh6 s SER 6 N 1.41 6.75 -0.82 7.02 0.01 -1.26 -4.95 113.70 121.87 1wh6 s SER 6 Ca 0.22 2.15 0.02 0.00 1.31 0.00 0.00 55.95 59.65 1wh6 s SER 6 Cb -0.03 -2.55 0.33 0.00 0.21 0.00 0.00 66.02 63.99 1wh6 s SER 6 CO -0.06 -0.84 1.41 0.61 0.41 0.00 0.00 173.24 174.77 1wh6 n GLY 7 N 3.90 5.89 3.23 3.44 0.00 -1.26 -4.76 105.19 115.63 1wh6 n GLY 7 Ca 0.15 -2.68 -0.12 0.00 0.00 0.00 0.00 46.02 43.38 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 -3.92 1.21 0.60 1.61 -0.21 -1.26 -5.06 119.66 112.63 1wh6 s GLN 8 Ca 0.44 -1.58 0.29 0.00 0.02 0.00 0.00 55.36 54.53 1wh6 s GLN 8 Cb 0.23 0.29 1.52 0.00 1.00 0.00 0.00 33.01 36.04 1wh6 s GLN 8 CO -0.13 -0.40 1.92 0.10 -2.12 0.00 0.00 175.29 174.66 1wh6 h TYR 9 N 2.61 0.00 0.00 0.91 -0.00 -1.95 -1.76 116.97 116.78 1wh6 h TYR 9 Ca -0.35 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.38 1wh6 h TYR 9 Cb 1.25 0.00 0.00 0.00 0.00 0.00 0.00 36.73 37.98 1wh6 h TYR 9 CO 0.36 0.00 0.00 0.39 -0.00 0.00 0.00 178.16 178.91 1wh6 n GLU 10 N -3.58 0.14 0.06 0.10 1.02 -1.26 -0.86 120.64 116.26 1wh6 n GLU 10 Ca 0.06 0.61 -0.13 0.00 -0.02 0.00 0.00 57.16 57.68 1wh6 n GLU 10 Cb 0.58 -1.94 -0.09 0.00 -0.02 0.00 0.00 31.44 29.97 1wh6 n GLU 10 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1wh6 h LEU 11 N 0.00 -0.15 -0.43 -4.62 7.12 -1.61 -3.36 115.31 112.26 1wh6 h LEU 11 Ca 0.00 -0.32 0.00 0.00 0.13 0.00 0.00 57.88 57.69 1wh6 h LEU 11 Cb 0.04 0.04 0.00 0.00 -0.53 0.00 0.00 40.66 40.21 1wh6 h LEU 11 CO 0.00 0.26 -0.15 -1.22 -0.13 0.00 0.00 178.44 177.20 1wh6 n TYR 12 N -4.98 0.00 -0.30 1.25 4.01 -0.04 -3.97 117.16 113.12 1wh6 n TYR 12 Ca -0.09 0.00 0.08 0.00 -0.16 0.00 0.00 57.90 57.73 1wh6 n TYR 12 Cb 0.24 -0.12 0.29 0.00 -0.31 0.00 0.00 39.34 39.44 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 1.06 0.86 0.00 -0.72 2.86 -1.47 -3.31 114.93 114.21 1wh6 h MET 13 Ca 0.00 -0.05 -0.20 0.00 -2.06 0.00 0.00 59.70 57.38 1wh6 h MET 13 Cb 0.42 -0.19 -0.04 0.00 0.06 0.00 0.00 31.60 31.85 1wh6 h MET 13 CO 0.00 0.57 -1.77 0.66 1.06 0.00 0.00 176.91 177.43 1wh6 n TYR 14 N -4.55 0.00 -1.22 -0.22 4.01 -1.26 -4.99 117.16 108.93 1wh6 n TYR 14 Ca 0.16 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.59 1wh6 n TYR 14 Cb 0.34 -0.53 0.10 0.00 -0.31 0.00 0.00 39.34 38.94 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 -2.27 2.01 0.85 -0.72 1.81 -1.25 -5.08 118.95 114.30 1wh6 s ARG 15 Ca -0.14 1.38 -0.10 0.00 -1.72 0.00 0.00 55.73 55.15 1wh6 s ARG 15 Cb 0.04 -1.85 0.15 0.00 -0.45 0.00 0.00 34.95 32.84 1wh6 s ARG 15 CO 0.37 -1.86 1.18 -1.21 -0.68 0.00 0.00 175.30 173.10 1wh6 s GLU 16 N -4.57 1.22 0.07 3.54 8.01 -1.26 -4.85 118.70 120.85 1wh6 s GLU 16 Ca 0.65 -0.55 0.01 0.00 0.01 0.00 0.00 54.97 55.10 1wh6 s GLU 16 Cb -0.21 -2.03 -0.03 0.00 -4.31 0.00 0.00 34.13 27.55 1wh6 s GLU 16 CO 0.53 -1.94 -0.06 0.54 0.01 0.00 0.00 175.26 174.33 1wh6 s VAL 17 N -3.58 0.53 -0.85 2.63 0.11 -1.26 -5.01 120.40 112.97 1wh6 s VAL 17 Ca 0.69 -1.52 -0.25 0.00 -2.93 0.00 0.00 61.98 57.97 1wh6 s VAL 17 Cb -0.06 -1.15 -0.02 0.00 -1.53 0.00 0.00 36.38 33.62 1wh6 s VAL 17 CO 0.49 -0.68 1.79 -1.81 -3.33 0.00 0.00 175.10 171.56 1wh6 s ASP 18 N -2.36 5.50 0.47 3.54 1.01 -1.26 -4.53 116.67 119.03 1wh6 s ASP 18 Ca 0.01 -0.58 0.20 0.00 0.71 0.00 0.00 52.55 52.88 1wh6 s ASP 18 Cb -0.01 -2.56 1.15 0.00 1.01 0.00 0.00 42.92 42.51 1wh6 s ASP 18 CO -0.03 -2.37 2.00 0.71 0.21 0.00 0.00 175.17 175.69 1wh6 h THR 19 N 7.00 0.90 -0.10 -1.27 1.35 -1.97 0.36 112.91 119.17 1wh6 h THR 19 Ca 0.01 -0.70 -0.01 0.00 -0.55 0.00 0.00 66.41 65.16 1wh6 h THR 19 Cb 1.04 1.40 -0.00 0.00 -1.73 0.00 0.00 68.15 68.86 1wh6 h THR 19 CO 1.26 0.18 0.02 -0.07 -0.25 0.00 0.00 175.52 176.66 1wh6 h LEU 20 N 0.00 0.16 -0.58 3.87 -0.00 -1.89 -2.32 115.31 114.55 1wh6 h LEU 20 Ca -0.00 -0.24 -0.07 0.00 -0.00 0.00 0.00 57.88 57.57 1wh6 h LEU 20 Cb 0.39 -0.04 -0.02 0.00 -0.00 0.00 0.00 40.66 40.98 1wh6 h LEU 20 CO 0.02 0.36 0.09 -0.08 -0.00 0.00 0.00 178.44 178.83 1wh6 h GLU 21 N -0.05 0.97 -0.02 1.13 4.57 -1.84 -2.35 114.58 116.99 1wh6 h GLU 21 Ca 0.03 -0.26 0.03 0.00 -1.18 0.00 0.00 59.36 57.98 1wh6 h GLU 21 Cb 0.26 -0.11 -0.06 0.00 -0.16 0.00 0.00 28.75 28.68 1wh6 h GLU 21 CO 0.00 0.93 -0.37 1.25 -1.18 0.00 0.00 179.01 179.64 1wh6 h LEU 22 N 0.87 -1.12 -1.45 1.64 5.85 -0.87 0.13 115.31 120.36 1wh6 h LEU 22 Ca 0.18 0.14 0.01 0.00 0.84 0.00 0.00 57.88 59.05 1wh6 h LEU 22 Cb 0.43 0.45 -0.03 0.00 0.37 0.00 0.00 40.66 41.88 1wh6 h LEU 22 CO 0.01 -0.42 0.38 0.71 -0.34 0.00 0.00 178.44 178.78 1wh6 h THR 23 N -0.51 1.14 0.68 1.05 1.35 -1.26 -1.28 112.91 114.07 1wh6 h THR 23 Ca 0.06 -0.26 -0.03 0.00 -0.55 0.00 0.00 66.41 65.63 1wh6 h THR 23 Cb 0.61 0.31 -0.01 0.00 -1.73 0.00 0.00 68.15 67.33 1wh6 h THR 23 CO -0.31 0.14 -0.46 0.03 -0.25 0.00 0.00 175.52 174.67 1wh6 h ARG 24 N 0.76 -1.04 -0.77 4.72 3.08 -0.71 0.09 114.38 120.52 1wh6 h ARG 24 Ca 0.21 0.07 0.08 0.00 0.07 0.00 0.00 59.98 60.41 1wh6 h ARG 24 Cb -0.08 0.24 -0.06 0.00 0.08 0.00 0.00 29.97 30.14 1wh6 h ARG 24 CO -0.05 -0.69 0.44 1.96 -1.07 0.00 0.00 179.97 180.56 1wh6 h GLN 25 N -1.08 0.75 0.80 0.04 1.08 -0.77 -0.66 115.11 115.27 1wh6 h GLN 25 Ca -0.09 -0.05 -0.04 0.00 -1.45 0.00 0.00 58.65 57.03 1wh6 h GLN 25 Cb 0.89 -0.17 0.01 0.00 -0.05 0.00 0.00 27.48 28.15 1wh6 h GLN 25 CO 0.06 0.50 -0.38 0.28 -0.95 0.00 0.00 178.83 178.33 1wh6 h VAL 26 N 0.77 0.21 -0.84 -0.54 2.07 -1.13 -0.64 116.25 116.15 1wh6 h VAL 26 Ca 0.36 -0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.99 1wh6 h VAL 26 Cb 0.27 0.21 -0.08 0.00 -1.52 0.00 0.00 31.29 30.18 1wh6 h VAL 26 CO -0.22 0.00 0.47 0.11 0.02 0.00 0.00 177.57 177.95 1wh6 h LYS 27 N -1.08 0.73 0.74 1.57 1.57 -0.57 0.21 116.57 119.74 1wh6 h LYS 27 Ca -0.11 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.59 1wh6 h LYS 27 Cb 0.82 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.97 1wh6 h LYS 27 CO 0.18 0.48 -0.41 0.93 -0.57 0.00 0.00 179.45 180.06 1wh6 h GLU 28 N 0.75 -1.03 -0.45 3.15 5.08 -0.95 -0.35 114.58 120.77 1wh6 h GLU 28 Ca 0.42 0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.84 1wh6 h GLU 28 Cb 0.46 0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.92 1wh6 h GLU 28 CO -0.28 -0.69 0.22 -0.22 -1.00 0.00 0.00 179.01 177.05 1wh6 h LYS 29 N -1.07 0.63 -0.29 2.33 3.64 -0.70 0.90 116.57 122.01 1wh6 h LYS 29 Ca -0.10 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.20 1wh6 h LYS 29 Cb 0.84 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 1wh6 h LYS 29 CO 0.13 0.48 0.11 -0.07 -2.27 0.00 0.00 179.45 177.83 1wh6 h LEU 30 N 0.63 0.41 -0.04 5.20 3.38 -0.85 -1.64 115.31 122.40 1wh6 h LEU 30 Ca 0.16 -0.18 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1wh6 h LEU 30 Cb 0.06 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1wh6 h LEU 30 CO -0.02 0.48 0.03 0.00 0.09 0.00 0.00 178.44 179.01 1wh6 h ALA 31 N 0.95 0.05 -0.47 1.53 0.00 -0.16 0.76 119.26 121.91 1wh6 h ALA 31 Ca 0.10 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.09 1wh6 h ALA 31 Cb 0.20 -0.02 -0.10 0.00 0.00 0.00 0.00 17.79 17.88 1wh6 h ALA 31 CO -0.01 -0.44 -0.24 -0.22 0.00 0.00 0.00 179.25 178.34 1wh6 h LYS 32 N 0.04 -0.13 -0.35 0.00 3.64 -0.75 -1.44 116.57 117.57 1wh6 h LYS 32 Ca 0.01 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1wh6 h LYS 32 Cb 0.01 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1wh6 h LYS 32 CO -0.00 -0.09 0.00 0.09 -2.27 0.00 0.00 179.45 177.18 1wh6 n ASN 33 N -5.41 1.99 -1.67 4.20 4.13 -0.63 -4.93 115.26 112.95 1wh6 n ASN 33 Ca 0.03 -1.96 -0.12 0.00 1.68 0.00 0.00 54.58 54.21 1wh6 n ASN 33 Cb 0.32 -0.24 0.01 0.00 -1.54 0.00 0.00 39.78 38.34 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 1.11 -0.04 3.55 7.41 0.00 -0.54 -4.99 105.19 111.67 1wh6 n GLY 34 Ca 0.13 -0.30 -0.39 0.00 0.00 0.00 0.00 46.02 45.45 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 -2.80 5.25 -0.16 -0.61 1.01 0.20 -5.02 121.20 119.07 1wh6 s ILE 35 Ca 0.12 -0.09 -0.29 0.00 0.00 0.00 0.00 60.65 60.39 1wh6 s ILE 35 Cb -0.05 -3.63 -0.05 0.00 0.01 0.00 0.00 42.46 38.74 1wh6 s ILE 35 CO 0.14 0.09 2.03 0.00 0.00 0.00 0.00 174.94 177.20 1wh6 h GLN 37 N 13.02 0.28 -0.37 0.00 7.50 -1.96 -1.07 115.11 132.51 1wh6 h GLN 37 Ca -0.42 -0.02 0.07 0.00 0.50 0.00 0.00 58.65 58.79 1wh6 h GLN 37 Cb 1.22 -0.06 -0.06 0.00 0.05 0.00 0.00 27.48 28.62 1wh6 h GLN 37 CO 0.97 0.19 -0.02 0.07 -1.50 0.00 0.00 178.83 178.53 1wh6 h ARG 38 N 0.29 0.07 -0.03 1.46 0.11 -1.96 0.18 114.38 114.50 1wh6 h ARG 38 Ca 0.25 -0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.27 1wh6 h ARG 38 Cb 0.60 -0.02 0.00 0.00 1.11 0.00 0.00 29.97 31.67 1wh6 h ARG 38 CO -0.06 0.05 -0.22 0.82 0.10 0.00 0.00 179.97 180.66 1wh6 h ILE 39 N 0.07 1.49 -0.73 0.08 2.04 -1.61 -0.91 117.51 117.94 1wh6 h ILE 39 Ca 0.18 -1.76 0.16 0.00 1.00 0.00 0.00 64.86 64.44 1wh6 h ILE 39 Cb 0.26 2.54 -0.13 0.00 -0.74 0.00 0.00 36.82 38.76 1wh6 h ILE 39 CO -0.33 0.49 0.00 0.15 0.00 0.00 0.00 178.15 178.46 1wh6 h PHE 40 N -0.40 -0.05 -0.00 1.37 3.57 -1.36 0.15 116.94 120.22 1wh6 h PHE 40 Ca -0.02 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.53 1wh6 h PHE 40 Cb 0.91 0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.79 1wh6 h PHE 40 CO 0.15 -0.22 -0.02 0.41 -2.23 0.00 0.00 178.31 176.40 1wh6 n GLY 41 N -1.41 -1.13 0.13 2.40 0.00 0.63 -1.15 105.19 104.66 1wh6 n GLY 41 Ca 0.13 -0.18 -0.19 0.00 0.00 0.00 0.00 46.02 45.77 1wh6 n GLY 41 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wh6 n GLU 42 N -1.13 0.73 -0.00 1.61 -0.58 -0.33 -2.47 120.64 118.46 1wh6 n GLU 42 Ca 0.17 0.26 -0.00 0.00 -0.42 0.00 0.00 57.16 57.17 1wh6 n GLU 42 Cb 0.21 -1.72 -0.00 0.00 -0.57 0.00 0.00 31.44 29.36 1wh6 n GLU 42 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1wh6 h LYS 43 N 0.06 0.00 0.58 3.49 6.56 -0.69 -3.28 116.57 123.28 1wh6 h LYS 43 Ca -0.41 0.00 -0.03 0.00 -1.06 0.00 0.00 60.65 59.16 1wh6 h LYS 43 Cb 2.03 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 33.69 1wh6 h LYS 43 CO 0.08 0.00 -0.37 0.28 -2.06 0.00 0.00 179.45 177.38 1wh6 h VAL 44 N -0.07 0.00 0.00 0.50 2.07 -1.36 -2.97 116.25 114.41 1wh6 h VAL 44 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1wh6 h VAL 44 Cb 0.04 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.81 1wh6 h VAL 44 CO 0.00 0.00 0.00 -0.07 0.02 0.00 0.00 177.57 177.52 1wh6 h LEU 45 N -0.89 0.00 0.08 2.57 3.38 -1.82 -3.48 115.31 115.14 1wh6 h LEU 45 Ca -0.08 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 1wh6 h LEU 45 Cb 0.72 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.46 1wh6 h LEU 45 CO 0.07 0.00 -0.03 0.61 0.09 0.00 0.00 178.44 179.18 1wh6 n GLY 46 N 0.42 0.39 3.90 0.83 0.00 -1.13 -4.77 105.19 104.84 1wh6 n GLY 46 Ca 0.02 -0.08 -0.28 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.36 3.05 0.49 0.99 1.43 -1.03 -4.93 118.68 118.31 1wh6 s LEU 47 Ca 0.00 0.89 -0.21 0.00 -1.03 0.00 0.00 54.13 53.78 1wh6 s LEU 47 Cb 0.00 -3.69 -0.08 0.00 0.03 0.00 0.00 46.19 42.45 1wh6 s LEU 47 CO 0.00 -1.22 1.07 -0.44 0.23 0.00 0.00 176.35 175.98 1wh6 s SER 48 N -4.34 6.25 0.49 2.29 0.01 -1.26 -3.91 113.70 113.23 1wh6 s SER 48 Ca 0.56 2.01 0.16 0.00 1.31 0.00 0.00 55.95 59.99 1wh6 s SER 48 Cb -0.11 -2.57 1.18 0.00 0.21 0.00 0.00 66.02 64.74 1wh6 s SER 48 CO 0.48 -0.85 2.09 -0.61 0.41 0.00 0.00 173.24 174.77 1wh6 h GLN 49 N 1.62 0.00 -0.81 12.44 -0.00 -1.88 -0.90 115.11 125.58 1wh6 h GLN 49 Ca -0.49 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.14 1wh6 h GLN 49 Cb 1.23 0.00 -0.04 0.00 0.00 0.00 0.00 27.48 28.67 1wh6 h GLN 49 CO 0.59 0.07 0.46 0.78 0.00 0.00 0.00 178.83 180.72 1wh6 h GLY 50 N 0.20 1.19 0.29 2.39 0.00 -1.98 -2.04 103.07 103.12 1wh6 h GLY 50 Ca -0.00 -0.52 -0.01 0.00 0.00 0.00 0.00 47.33 46.80 1wh6 h GLY 50 CO 0.01 0.50 -0.07 1.76 0.00 0.00 0.00 176.54 178.74 1wh6 h SER 51 N 1.13 -0.17 0.14 0.19 0.02 -1.60 -3.37 113.55 109.89 1wh6 h SER 51 Ca 0.29 -0.35 -0.03 0.00 -0.84 0.00 0.00 61.79 60.86 1wh6 h SER 51 Cb 0.00 0.04 -0.00 0.00 0.14 0.00 0.00 62.40 62.58 1wh6 h SER 51 CO -0.05 0.41 -0.14 1.62 -1.14 0.00 0.00 176.83 177.54 1wh6 h VAL 52 N -0.91 1.08 0.28 2.27 3.04 -1.18 -2.01 116.25 118.82 1wh6 h VAL 52 Ca -0.02 -0.48 -0.01 0.00 -1.01 0.00 0.00 66.70 65.18 1wh6 h VAL 52 Cb 0.50 1.26 0.00 0.00 -2.01 0.00 0.00 31.29 31.04 1wh6 h VAL 52 CO 0.03 0.13 -0.13 -1.28 -1.01 0.00 0.00 177.57 175.32 1wh6 h SER 53 N 0.00 -0.31 -0.92 3.17 0.87 -1.54 -1.71 113.55 113.10 1wh6 h SER 53 Ca -0.00 -0.15 0.07 0.00 -1.23 0.00 0.00 61.79 60.47 1wh6 h SER 53 Cb 0.25 0.08 -0.07 0.00 -0.44 0.00 0.00 62.40 62.22 1wh6 h SER 53 CO 0.02 -0.01 0.58 -0.78 -0.53 0.00 0.00 176.83 176.11 1wh6 h ASP 54 N -0.63 0.92 0.33 6.23 3.58 -1.65 -1.61 116.42 123.60 1wh6 h ASP 54 Ca -0.04 0.02 -0.01 0.00 0.42 0.00 0.00 57.03 57.42 1wh6 h ASP 54 Cb 0.45 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.30 1wh6 h ASP 54 CO 0.06 0.58 -0.34 -0.03 -2.88 0.00 0.00 179.24 176.64 1wh6 h MET 55 N 1.06 -0.65 -0.31 0.28 4.05 -1.15 0.26 114.93 118.47 1wh6 h MET 55 Ca 0.40 0.04 -0.04 0.00 -0.28 0.00 0.00 59.70 59.83 1wh6 h MET 55 Cb 0.18 0.15 -0.02 0.00 -0.80 0.00 0.00 31.60 31.11 1wh6 h MET 55 CO -0.18 -0.43 0.04 -0.07 0.23 0.00 0.00 176.91 176.50 1wh6 h LEU 56 N -0.67 0.43 0.06 3.39 3.38 -1.31 -1.41 115.31 119.17 1wh6 h LEU 56 Ca -0.04 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1wh6 h LEU 56 Cb 0.58 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.22 1wh6 h LEU 56 CO -0.04 0.47 -0.03 -1.28 0.09 0.00 0.00 178.44 177.65 1wh6 h SER 57 N 0.45 -0.06 -2.03 -0.43 0.87 -0.85 -3.42 113.55 108.08 1wh6 h SER 57 Ca 0.10 -0.24 -0.40 0.00 -1.23 0.00 0.00 61.79 60.02 1wh6 h SER 57 Cb 0.24 0.02 -0.32 0.00 -0.44 0.00 0.00 62.40 61.90 1wh6 h SER 57 CO 0.00 0.20 -0.72 -0.13 -0.53 0.00 0.00 176.83 175.66 1wh6 s ARG 58 N -5.14 0.65 1.19 2.24 0.52 0.88 -5.09 118.95 114.21 1wh6 s ARG 58 Ca -0.15 -1.00 -0.18 0.00 -0.52 0.00 0.00 55.73 53.88 1wh6 s ARG 58 Cb 0.04 -0.82 0.28 0.00 0.52 0.00 0.00 34.95 34.97 1wh6 s ARG 58 CO 0.65 -1.21 1.08 -1.25 0.02 0.00 0.00 175.30 174.59 1wh6 s PRO 59 N 1.29 -1.15 0.19 3.54 0.04 -0.54 -4.44 135.00 133.93 1wh6 s PRO 59 Ca 0.18 0.11 0.07 0.00 0.04 0.00 0.00 61.00 61.40 1wh6 s PRO 59 Cb -0.15 -1.59 -0.04 0.00 0.04 0.00 0.00 34.50 32.76 1wh6 s PRO 59 CO -0.02 -3.70 0.01 0.15 0.04 0.00 0.00 177.00 173.48 1wh6 s LYS 60 N -5.23 2.43 0.58 4.56 1.02 -1.26 -4.97 119.74 116.87 1wh6 s LYS 60 Ca 0.69 -1.13 -0.19 0.00 0.02 0.00 0.00 55.97 55.36 1wh6 s LYS 60 Cb -0.13 -2.36 -0.04 0.00 -0.52 0.00 0.00 37.83 34.79 1wh6 s LYS 60 CO 0.57 0.44 1.20 -1.25 -0.92 0.00 0.00 175.35 175.39 1wh6 s PRO 61 N -3.07 3.08 0.27 -1.68 0.04 -1.26 -4.77 135.00 127.61 1wh6 s PRO 61 Ca 0.28 1.80 -0.01 0.00 0.04 0.00 0.00 61.00 63.11 1wh6 s PRO 61 Cb -0.09 -1.98 0.46 0.00 0.04 0.00 0.00 34.50 32.94 1wh6 s PRO 61 CO 0.19 -1.11 1.85 2.35 0.04 0.00 0.00 177.00 180.32 1wh6 h TRP 62 N 1.02 1.13 -0.96 0.56 2.91 -1.94 -1.06 115.95 117.61 1wh6 h TRP 62 Ca -0.50 0.03 0.03 0.00 1.13 0.00 0.00 58.89 59.58 1wh6 h TRP 62 Cb 1.29 -0.36 -0.05 0.00 -0.51 0.00 0.00 29.16 29.52 1wh6 h TRP 62 CO 0.48 0.52 0.63 0.77 -1.03 0.00 0.00 178.44 179.81 1wh6 h SER 63 N 1.05 1.07 1.06 2.65 0.02 -1.93 -2.34 113.55 115.13 1wh6 h SER 63 Ca 0.45 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 61.39 1wh6 h SER 63 Cb 0.32 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.61 1wh6 h SER 63 CO -0.22 0.74 0.00 0.11 -1.14 0.00 0.00 176.83 176.32 1wh6 h LYS 64 N 1.24 0.00 -6.07 3.45 6.56 -1.55 -3.41 116.57 116.80 1wh6 h LYS 64 Ca 0.37 0.00 -0.56 0.00 -1.06 0.00 0.00 60.65 59.41 1wh6 h LYS 64 Cb -0.04 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 31.57 1wh6 h LYS 64 CO -0.11 0.00 0.12 -0.51 -2.06 0.00 0.00 179.45 176.89 1wh6 s LEU 65 N -6.05 4.32 1.05 2.94 1.43 -0.88 -5.03 118.68 116.45 1wh6 s LEU 65 Ca 0.02 1.23 -0.16 0.00 -1.03 0.00 0.00 54.13 54.19 1wh6 s LEU 65 Cb 0.09 -3.13 0.22 0.00 0.03 0.00 0.00 46.19 43.40 1wh6 s LEU 65 CO 0.54 -0.13 1.19 0.42 0.23 0.00 0.00 176.35 178.59 1wh6 s THR 66 N 0.83 1.84 0.24 5.49 -4.23 -1.26 -4.75 115.64 113.80 1wh6 s THR 66 Ca 0.39 0.00 -0.04 0.00 -1.18 0.00 0.00 61.69 60.85 1wh6 s THR 66 Cb -0.18 -2.72 0.21 0.00 1.34 0.00 0.00 72.50 71.15 1wh6 s THR 66 CO 0.19 0.00 1.76 1.56 -0.54 0.00 0.00 174.62 177.59 1wh6 h GLN 67 N -1.99 0.54 -0.06 3.99 1.08 -1.97 0.20 115.11 116.90 1wh6 h GLN 67 Ca -0.46 -0.03 0.02 0.00 -1.45 0.00 0.00 58.65 56.73 1wh6 h GLN 67 Cb 1.29 -0.12 -0.03 0.00 -0.05 0.00 0.00 27.48 28.57 1wh6 h GLN 67 CO 0.43 0.36 -0.09 -0.22 -0.95 0.00 0.00 178.83 178.36 1wh6 h LYS 68 N 0.55 -0.12 -0.85 1.46 1.63 -2.01 -1.16 116.57 116.07 1wh6 h LYS 68 Ca 0.40 0.01 0.18 0.00 -0.85 0.00 0.00 60.65 60.39 1wh6 h LYS 68 Cb 0.53 0.03 -0.11 0.00 -0.60 0.00 0.00 32.23 32.07 1wh6 h LYS 68 CO -0.34 -0.08 0.38 0.78 -3.45 0.00 0.00 179.45 176.75 1wh6 h GLY 69 N -0.12 1.40 1.92 5.01 0.00 -1.49 -2.98 103.07 106.81 1wh6 h GLY 69 Ca 0.05 -0.19 -0.12 0.00 0.00 0.00 0.00 47.33 47.08 1wh6 h GLY 69 CO -0.13 -0.16 -0.61 3.21 0.00 0.00 0.00 176.54 178.85 1wh6 h ARG 70 N 0.48 0.00 -0.70 4.80 3.08 0.12 -3.38 114.38 118.78 1wh6 h ARG 70 Ca 0.50 0.00 0.13 0.00 0.07 0.00 0.00 59.98 60.68 1wh6 h ARG 70 Cb 0.84 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 30.76 1wh6 h ARG 70 CO -0.45 0.52 -0.24 1.49 -1.07 0.00 0.00 179.97 180.22 1wh6 h GLU 71 N 0.00 -0.05 -0.31 0.04 4.22 -1.08 0.15 114.58 117.56 1wh6 h GLU 71 Ca -0.02 0.00 -0.06 0.00 0.08 0.00 0.00 59.36 59.36 1wh6 h GLU 71 Cb 1.43 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.68 1wh6 h GLU 71 CO 0.07 -0.03 -0.05 -1.00 -2.18 0.00 0.00 179.01 175.81 1wh6 h PRO 72 N -0.05 0.58 -0.31 0.92 0.13 -1.79 -2.96 132.00 128.52 1wh6 h PRO 72 Ca 0.31 -0.21 0.06 0.00 -0.87 0.00 0.00 66.00 65.29 1wh6 h PRO 72 Cb 0.54 -0.04 -0.02 0.00 0.13 0.00 0.00 31.00 31.62 1wh6 h PRO 72 CO -0.74 0.75 0.21 0.74 -0.23 0.00 0.00 178.00 178.74 1wh6 h PHE 73 N 0.35 0.17 -0.13 1.56 0.04 -1.31 0.11 116.94 117.73 1wh6 h PHE 73 Ca 0.08 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.83 1wh6 h PHE 73 Cb 0.53 -0.06 -0.00 0.00 2.20 0.00 0.00 35.95 38.62 1wh6 h PHE 73 CO 0.05 0.10 -0.01 0.82 -0.60 0.00 0.00 178.31 178.67 1wh6 h ILE 74 N 0.17 1.26 -0.77 -0.55 2.04 -0.70 -1.16 117.51 117.80 1wh6 h ILE 74 Ca 0.14 -0.86 0.03 0.00 1.00 0.00 0.00 64.86 65.17 1wh6 h ILE 74 Cb 0.33 1.56 -0.04 0.00 -0.74 0.00 0.00 36.82 37.93 1wh6 h ILE 74 CO -0.02 0.25 0.51 0.03 0.00 0.00 0.00 178.15 178.92 1wh6 h ARG 75 N -0.03 0.94 -0.20 2.37 3.08 -1.09 -0.16 114.38 119.29 1wh6 h ARG 75 Ca 0.04 -0.06 0.04 0.00 0.07 0.00 0.00 59.98 60.07 1wh6 h ARG 75 Cb 0.38 -0.21 -0.04 0.00 0.08 0.00 0.00 29.97 30.18 1wh6 h ARG 75 CO 0.01 0.62 -0.08 1.98 -1.07 0.00 0.00 179.97 181.44 1wh6 h MET 76 N 0.97 -0.04 -0.59 0.04 4.05 -0.76 -0.53 114.93 118.07 1wh6 h MET 76 Ca 0.30 0.00 -0.03 0.00 -0.28 0.00 0.00 59.70 59.69 1wh6 h MET 76 Cb -0.00 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.78 1wh6 h MET 76 CO -0.08 -0.03 0.23 1.96 0.23 0.00 0.00 176.91 179.22 1wh6 h GLN 77 N -0.04 0.88 0.70 0.39 4.20 -0.10 -3.11 115.11 118.04 1wh6 h GLN 77 Ca 0.10 -0.16 -0.03 0.00 0.06 0.00 0.00 58.65 58.62 1wh6 h GLN 77 Cb 0.20 -0.14 0.01 0.00 0.30 0.00 0.00 27.48 27.84 1wh6 h GLN 77 CO -0.23 0.76 -0.34 -0.07 -0.67 0.00 0.00 178.83 178.28 1wh6 h LEU 78 N 0.82 -0.80 -1.92 1.46 3.38 -0.98 -3.24 115.31 114.03 1wh6 h LEU 78 Ca 0.20 0.00 0.35 0.00 0.09 0.00 0.00 57.88 58.52 1wh6 h LEU 78 Cb 0.21 0.21 -0.06 0.00 0.09 0.00 0.00 40.66 41.11 1wh6 h LEU 78 CO -0.02 -0.46 0.87 -0.25 0.09 0.00 0.00 178.44 178.68 1wh6 h TRP 79 N -1.15 0.08 -0.48 1.13 7.01 -1.06 0.41 115.95 121.90 1wh6 h TRP 79 Ca -0.10 0.00 0.09 0.00 2.11 0.00 0.00 58.89 60.99 1wh6 h TRP 79 Cb 0.75 -0.02 -0.07 0.00 -2.10 0.00 0.00 29.16 27.72 1wh6 h TRP 79 CO -0.00 0.00 0.06 -0.07 -2.79 0.00 0.00 178.44 175.64 1wh6 h LEU 80 N 0.04 -0.08 0.01 0.65 3.38 -1.56 -1.46 115.31 116.28 1wh6 h LEU 80 Ca 0.60 0.10 -0.39 0.00 0.09 0.00 0.00 57.88 58.27 1wh6 h LEU 80 Cb 2.29 0.15 -0.06 0.00 0.09 0.00 0.00 40.66 43.13 1wh6 h LEU 80 CO -0.05 -0.01 -2.17 -0.24 0.09 0.00 0.00 178.44 176.06 1wh6 n SER 81 N -5.16 1.94 0.22 -0.43 2.88 0.30 -4.71 113.62 108.67 1wh6 n SER 81 Ca 0.05 0.32 0.09 0.00 -1.33 0.00 0.00 58.87 58.00 1wh6 n SER 81 Cb 0.24 -0.83 0.49 0.00 -0.75 0.00 0.00 64.21 63.36 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 -0.87 0.00 0.00 -3.46 3.58 -0.42 -3.47 116.42 111.78 1wh6 h ASP 82 Ca -0.59 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.86 1wh6 h ASP 82 Cb 1.57 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.62 1wh6 h ASP 82 CO -0.32 0.24 0.00 0.00 -2.88 0.00 0.00 179.24 176.28 1wh6 n GLN 83 N -3.49 0.00 -3.48 0.28 6.02 -0.55 -3.79 117.38 112.37 1wh6 n GLN 83 Ca -0.00 0.00 -0.24 0.00 -0.01 0.00 0.00 57.00 56.74 1wh6 n GLN 83 Cb 0.41 -3.82 0.01 0.00 1.02 0.00 0.00 30.24 27.86 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 -3.50 -3.78 1.08 4.32 -1.26 -4.86 117.00 109.00 1wh6 n LEU 84 Ca 0.00 -0.39 -0.42 0.00 -0.02 0.00 0.00 56.01 55.18 1wh6 n LEU 84 Cb 0.00 -2.07 -0.00 0.00 -1.62 0.00 0.00 43.42 39.73 1wh6 n LEU 84 CO 0.00 -0.29 2.65 0.61 -1.22 0.00 0.00 177.39 179.14 1wh6 n GLY 85 N -1.00 4.32 0.38 -0.72 0.00 -1.25 -4.79 105.19 102.12 1wh6 n GLY 85 Ca -0.15 -1.58 0.16 0.00 0.00 0.00 0.00 46.02 44.45 1wh6 n GLY 85 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1wh6 h GLN 86 N 6.09 0.59 -0.50 1.61 5.75 -1.95 -3.39 115.11 123.30 1wh6 h GLN 86 Ca 0.56 -0.04 0.18 0.00 -0.15 0.00 0.00 58.65 59.21 1wh6 h GLN 86 Cb 0.65 -0.13 -0.20 0.00 1.07 0.00 0.00 27.48 28.87 1wh6 h GLN 86 CO 1.87 0.39 -0.05 0.00 -2.65 0.00 0.00 178.83 178.39 1wh6 s ALA 87 N -5.65 -3.32 0.11 3.38 0.00 -1.26 -5.18 121.76 109.83 1wh6 s ALA 87 Ca -0.10 1.41 -0.20 0.00 0.00 0.00 0.00 51.96 53.07 1wh6 s ALA 87 Cb 0.24 -2.57 0.05 0.00 0.00 0.00 0.00 23.12 20.84 1wh6 s ALA 87 CO 0.79 -1.70 0.50 0.54 0.00 0.00 0.00 175.76 175.89 1wh6 s VAL 88 N 2.92 0.04 -0.10 0.00 0.11 -1.26 -5.07 120.40 117.04 1wh6 s VAL 88 Ca 0.13 -0.30 -0.26 0.00 -2.93 0.00 0.00 61.98 58.62 1wh6 s VAL 88 Cb -0.08 -1.05 -0.28 0.00 -1.53 0.00 0.00 36.38 33.44 1wh6 s VAL 88 CO -0.18 -0.17 0.83 1.23 -3.33 0.00 0.00 175.10 173.48 1wh6 h GLY 89 N 2.42 0.14 -7.25 6.54 0.00 -2.01 -3.41 103.07 99.49 1wh6 h GLY 89 Ca -0.33 -0.35 -0.53 0.00 0.00 0.00 0.00 47.33 46.12 1wh6 h GLY 89 CO 0.42 0.31 1.24 1.62 0.00 0.00 0.00 176.54 180.13 1wh6 s GLN 90 N -2.36 3.23 0.27 4.80 0.74 -1.26 -4.91 119.66 120.18 1wh6 s GLN 90 Ca -0.17 -0.53 -0.09 0.00 0.05 0.00 0.00 55.36 54.62 1wh6 s GLN 90 Cb -0.01 -4.80 -0.00 0.00 1.10 0.00 0.00 33.01 29.29 1wh6 s GLN 90 CO 0.75 -2.38 0.45 1.14 -0.55 0.00 0.00 175.29 174.70 1wh6 s GLN 91 N 5.70 1.63 1.23 1.67 -2.07 -1.26 -5.07 119.66 121.50 1wh6 s GLN 91 Ca 0.47 -1.44 -0.19 0.00 -1.82 0.00 0.00 55.36 52.38 1wh6 s GLN 91 Cb -0.05 0.45 0.30 0.00 -1.09 0.00 0.00 33.01 32.61 1wh6 s GLN 91 CO 0.03 -0.67 1.07 -1.25 -1.32 0.00 0.00 175.29 173.15 1wh6 s PRO 92 N -3.70 -1.46 0.00 9.60 0.04 -1.26 -5.09 135.00 133.12 1wh6 s PRO 92 Ca 0.26 0.03 0.00 0.00 0.04 0.00 0.00 61.00 61.34 1wh6 s PRO 92 Cb 0.00 -1.56 0.00 0.00 0.04 0.00 0.00 34.50 32.98 1wh6 s PRO 92 CO 0.12 -3.89 0.00 0.41 0.04 0.00 0.00 177.00 173.68 1wh6 n GLY 93 N -0.45 -1.47 3.14 0.56 0.00 -1.26 -5.13 105.19 100.59 1wh6 n GLY 93 Ca 0.12 0.98 -0.37 0.00 0.00 0.00 0.00 46.02 46.75 1wh6 n GLY 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wh6 s ALA 94 N 0.00 3.25 0.21 4.61 0.00 -1.26 -5.11 121.76 123.46 1wh6 s ALA 94 Ca 0.00 -2.60 -0.04 0.00 0.00 0.00 0.00 51.96 49.32 1wh6 s ALA 94 Cb 0.00 -2.53 -0.05 0.00 0.00 0.00 0.00 23.12 20.53 1wh6 s ALA 94 CO 0.00 -1.85 0.45 -1.12 0.00 0.00 0.00 175.76 173.24 1wh6 s SER 95 N 1.94 6.47 0.15 0.00 0.01 -1.26 -5.12 113.70 115.89 1wh6 s SER 95 Ca 0.08 0.62 -0.08 0.00 1.31 0.00 0.00 55.95 57.88 1wh6 s SER 95 Cb -0.23 -2.10 -0.01 0.00 0.21 0.00 0.00 66.02 63.89 1wh6 s SER 95 CO -0.03 -0.06 0.26 -0.44 0.41 0.00 0.00 173.24 173.38 1wh6 s SER 96 N -2.81 0.07 0.78 2.44 0.01 -1.26 -5.18 113.70 107.76 1wh6 s SER 96 Ca 0.42 -0.85 -0.12 0.00 1.31 0.00 0.00 55.95 56.71 1wh6 s SER 96 Cb -0.11 0.41 0.06 0.00 0.21 0.00 0.00 66.02 66.59 1wh6 s SER 96 CO 0.27 -0.86 1.14 -0.83 0.41 0.00 0.00 173.24 173.37 1wh6 s GLY 97 N -2.95 1.60 1.22 3.44 0.00 -1.26 -5.09 107.32 104.27 1wh6 s GLY 97 Ca 0.16 -0.51 -0.19 0.00 0.00 0.00 0.00 44.72 44.17 1wh6 s GLY 97 CO -0.02 -0.06 1.09 2.56 0.00 0.00 0.00 173.10 176.67 1wh6 s PRO 98 N -5.46 -1.34 0.23 2.90 0.04 -1.26 -5.11 135.00 125.01 1wh6 s PRO 98 Ca 0.61 0.01 -0.14 0.00 0.04 0.00 0.00 61.00 61.52 1wh6 s PRO 98 Cb -0.12 -1.58 0.00 0.00 0.04 0.00 0.00 34.50 32.85 1wh6 s PRO 98 CO 0.51 -3.80 0.48 -1.54 0.04 0.00 0.00 177.00 172.68 1wh6 s SER 99 N -3.75 -0.12 0.66 6.66 1.04 -1.26 -5.15 113.70 111.78 1wh6 s SER 99 Ca 0.70 -0.83 0.00 0.00 0.48 0.00 0.00 55.95 56.31 1wh6 s SER 99 Cb -0.11 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.59 1wh6 s SER 99 CO 0.57 -1.11 0.00 -1.20 0.98 0.00 0.00 173.24 172.47 1wh6 n SER 100 N -0.36 -2.54 0.00 7.02 7.64 -1.26 -5.35 113.62 118.77 1wh6 n SER 100 Ca -0.04 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.84 1wh6 n SER 100 Cb 0.62 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 1wh6 n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64