#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 -4.60 1.61 3.41 -1.26 -5.04 113.62 107.75 1wh6 n SER 2 Ca 0.00 0.00 -0.43 0.00 -0.26 0.00 0.00 58.87 58.18 1wh6 n SER 2 Cb 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 63.92 1wh6 n SER 2 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1wh6 n SER 3 N -0.90 3.25 -1.59 4.04 2.88 -1.26 -2.52 113.62 117.51 1wh6 n SER 3 Ca 0.00 0.21 -0.00 0.00 -1.33 0.00 0.00 58.87 57.74 1wh6 n SER 3 Cb 0.00 -1.55 0.00 0.00 -0.75 0.00 0.00 64.21 61.91 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 5.78 0.15 3.55 0.46 0.00 -1.26 -5.11 105.19 108.76 1wh6 n GLY 4 Ca 0.30 -0.19 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 1wh6 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh6 s SER 5 N -2.47 3.99 0.03 1.61 1.04 -1.05 -4.97 113.70 111.89 1wh6 s SER 5 Ca 0.01 -0.91 -0.25 0.00 0.48 0.00 0.00 55.95 55.28 1wh6 s SER 5 Cb -0.00 -0.51 -0.17 0.00 0.10 0.00 0.00 66.02 65.44 1wh6 s SER 5 CO 0.04 -0.03 1.45 0.28 0.98 0.00 0.00 173.24 175.96 1wh6 h SER 6 N 2.07 -0.20 0.00 7.02 0.02 -1.99 -3.49 113.55 116.97 1wh6 h SER 6 Ca -0.42 -0.17 0.00 0.00 -0.84 0.00 0.00 61.79 60.36 1wh6 h SER 6 Cb 1.25 0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.85 1wh6 h SER 6 CO 0.62 0.07 0.00 0.61 -1.14 0.00 0.00 176.83 176.98 1wh6 n GLY 7 N -0.55 1.06 2.61 -3.77 0.00 -1.26 -5.08 105.19 98.19 1wh6 n GLY 7 Ca -0.09 -0.87 0.07 0.00 0.00 0.00 0.00 46.02 45.13 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 -1.00 0.20 1.61 3.00 -1.26 -1.57 117.38 118.36 1wh6 n GLN 8 Ca 0.00 0.66 0.17 0.00 -0.01 0.00 0.00 57.00 57.82 1wh6 n GLN 8 Cb 0.00 -1.22 0.82 0.00 0.00 0.00 0.00 30.24 29.84 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 -0.46 0.00 -0.05 1.08 -0.00 -1.98 -3.16 116.97 112.41 1wh6 h TYR 9 Ca 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 58.73 58.63 1wh6 h TYR 9 Cb 0.45 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 37.17 1wh6 h TYR 9 CO 0.00 0.00 -0.48 1.05 -0.00 0.00 0.00 178.16 178.73 1wh6 h GLU 10 N 0.00 0.11 0.06 0.10 4.11 -2.00 0.27 114.58 117.23 1wh6 h GLU 10 Ca 0.09 -0.06 -0.00 0.00 0.07 0.00 0.00 59.36 59.46 1wh6 h GLU 10 Cb 0.53 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.78 1wh6 h GLU 10 CO -0.00 0.57 -0.03 1.25 0.07 0.00 0.00 179.01 180.87 1wh6 h LEU 11 N 0.09 -0.07 0.00 3.06 7.12 -1.25 -3.27 115.31 120.99 1wh6 h LEU 11 Ca 0.00 -0.30 0.00 0.00 0.13 0.00 0.00 57.88 57.72 1wh6 h LEU 11 Cb 0.88 0.02 0.00 0.00 -0.53 0.00 0.00 40.66 41.03 1wh6 h LEU 11 CO 0.07 0.27 0.00 -1.22 -0.13 0.00 0.00 178.44 177.42 1wh6 n TYR 12 N -4.97 0.00 0.31 1.25 4.01 -0.95 -3.18 117.16 113.63 1wh6 n TYR 12 Ca -0.08 0.00 0.19 0.00 -0.16 0.00 0.00 57.90 57.85 1wh6 n TYR 12 Cb 0.19 -0.47 0.91 0.00 -0.31 0.00 0.00 39.34 39.66 1wh6 n TYR 12 CO 0.00 0.00 0.00 1.98 -0.46 0.00 0.00 176.86 178.38 1wh6 h MET 13 N 0.00 0.00 0.00 -0.72 4.05 -0.53 -3.30 114.93 114.43 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 0.35 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.15 1wh6 h MET 13 CO 0.00 0.00 -0.44 0.66 0.23 0.00 0.00 176.91 177.36 1wh6 n TYR 14 N -2.98 0.00 -0.49 1.39 4.01 -1.19 -5.07 117.16 112.82 1wh6 n TYR 14 Ca -0.01 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.44 1wh6 n TYR 14 Cb 0.18 -0.22 0.25 0.00 -0.31 0.00 0.00 39.34 39.24 1wh6 n TYR 14 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 1wh6 n ARG 15 N -3.85 -2.48 -2.92 -0.72 5.12 -1.21 -5.08 116.66 105.52 1wh6 n ARG 15 Ca -0.06 -0.70 -0.21 0.00 -1.93 0.00 0.00 57.85 54.95 1wh6 n ARG 15 Cb 0.23 -2.07 0.08 0.00 -1.16 0.00 0.00 32.46 29.54 1wh6 n ARG 15 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1wh6 n GLU 16 N -4.53 0.39 -3.75 5.56 1.02 -1.26 -4.83 120.64 113.23 1wh6 n GLU 16 Ca 0.02 -3.11 -0.12 0.00 -0.02 0.00 0.00 57.16 53.93 1wh6 n GLU 16 Cb 0.55 -0.37 -0.08 0.00 -0.02 0.00 0.00 31.44 31.53 1wh6 n GLU 16 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1wh6 s VAL 17 N -2.85 0.08 -0.89 2.62 0.11 -1.26 -5.00 120.40 113.21 1wh6 s VAL 17 Ca 0.64 -0.62 -0.25 0.00 -2.93 0.00 0.00 61.98 58.83 1wh6 s VAL 17 Cb -0.05 -0.87 -0.03 0.00 -1.53 0.00 0.00 36.38 33.91 1wh6 s VAL 17 CO 0.41 -0.34 1.85 -1.81 -3.33 0.00 0.00 175.10 171.89 1wh6 s ASP 18 N -1.89 5.37 0.43 3.54 1.01 -1.26 -4.83 116.67 119.03 1wh6 s ASP 18 Ca -0.07 -0.69 0.11 0.00 0.71 0.00 0.00 52.55 52.61 1wh6 s ASP 18 Cb -0.02 -2.56 0.92 0.00 1.01 0.00 0.00 42.92 42.27 1wh6 s ASP 18 CO -0.02 -2.51 2.00 0.71 0.21 0.00 0.00 175.17 175.57 1wh6 h THR 19 N 7.14 1.12 0.34 -1.27 1.35 -1.98 -0.04 112.91 119.56 1wh6 h THR 19 Ca 0.07 -0.46 -0.02 0.00 -0.55 0.00 0.00 66.41 65.45 1wh6 h THR 19 Cb 1.02 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 68.45 1wh6 h THR 19 CO 1.24 0.15 -0.17 -0.07 -0.25 0.00 0.00 175.52 176.43 1wh6 h LEU 20 N 0.24 -0.39 -2.05 3.87 -0.00 -1.91 -3.03 115.31 112.05 1wh6 h LEU 20 Ca 0.06 0.01 0.04 0.00 -0.00 0.00 0.00 57.88 58.00 1wh6 h LEU 20 Cb 0.19 0.10 -0.01 0.00 -0.00 0.00 0.00 40.66 40.94 1wh6 h LEU 20 CO 0.00 -0.14 0.12 -0.08 -0.00 0.00 0.00 178.44 178.34 1wh6 h GLU 21 N -0.74 0.00 0.23 1.13 4.57 -1.95 -0.57 114.58 117.25 1wh6 h GLU 21 Ca -0.05 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.13 1wh6 h GLU 21 Cb 0.35 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.93 1wh6 h GLU 21 CO 0.08 0.00 -0.26 1.25 -1.18 0.00 0.00 179.01 178.90 1wh6 h LEU 22 N 0.00 -0.72 -1.26 1.64 5.85 -1.09 0.32 115.31 120.05 1wh6 h LEU 22 Ca 0.07 0.06 0.11 0.00 0.84 0.00 0.00 57.88 58.97 1wh6 h LEU 22 Cb 0.30 0.24 -0.07 0.00 0.37 0.00 0.00 40.66 41.51 1wh6 h LEU 22 CO -0.00 -0.33 0.56 0.71 -0.34 0.00 0.00 178.44 179.04 1wh6 h THR 23 N -0.49 0.91 0.59 1.05 1.35 -1.02 -0.46 112.91 114.84 1wh6 h THR 23 Ca -0.03 -0.27 -0.02 0.00 -0.55 0.00 0.00 66.41 65.54 1wh6 h THR 23 Cb 0.44 0.06 -0.01 0.00 -1.73 0.00 0.00 68.15 66.91 1wh6 h THR 23 CO -0.05 0.14 -0.46 -0.09 -0.25 0.00 0.00 175.52 174.82 1wh6 h ARG 24 N 0.78 -0.97 -0.97 4.72 2.43 -0.97 -0.09 114.38 119.31 1wh6 h ARG 24 Ca 0.42 0.07 0.01 0.00 -0.81 0.00 0.00 59.98 59.67 1wh6 h ARG 24 Cb 0.54 0.22 -0.05 0.00 -0.42 0.00 0.00 29.97 30.26 1wh6 h ARG 24 CO -0.18 -0.65 0.64 1.96 -1.51 0.00 0.00 179.97 180.23 1wh6 h GLN 25 N -1.01 1.26 0.36 0.20 1.08 -0.52 -0.15 115.11 116.33 1wh6 h GLN 25 Ca -0.08 -0.08 -0.01 0.00 -1.45 0.00 0.00 58.65 57.04 1wh6 h GLN 25 Cb 0.84 -0.28 -0.01 0.00 -0.05 0.00 0.00 27.48 27.97 1wh6 h GLN 25 CO 0.02 0.83 -0.26 0.28 -0.95 0.00 0.00 178.83 178.76 1wh6 h VAL 26 N 1.30 0.46 -0.75 -0.54 2.07 -0.95 0.20 116.25 118.04 1wh6 h VAL 26 Ca 0.36 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.97 1wh6 h VAL 26 Cb -0.13 0.46 -0.07 0.00 -1.52 0.00 0.00 31.29 30.04 1wh6 h VAL 26 CO -0.08 0.00 0.41 0.11 0.02 0.00 0.00 177.57 178.02 1wh6 h LYS 27 N -0.61 0.68 0.59 1.57 1.57 -0.68 -1.06 116.57 118.64 1wh6 h LYS 27 Ca -0.03 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.68 1wh6 h LYS 27 Cb 0.52 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1wh6 h LYS 27 CO 0.01 0.45 -0.31 1.49 -0.57 0.00 0.00 179.45 180.52 1wh6 h GLU 28 N 0.70 -0.80 -0.46 3.15 4.22 -0.53 0.11 114.58 120.96 1wh6 h GLU 28 Ca 0.36 0.05 -0.05 0.00 0.08 0.00 0.00 59.36 59.81 1wh6 h GLU 28 Cb 0.33 0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 1wh6 h GLU 28 CO -0.24 -0.53 0.09 -0.22 -2.18 0.00 0.00 179.01 175.92 1wh6 h LYS 29 N -0.83 0.71 -0.39 1.92 3.11 -0.80 0.10 116.57 120.37 1wh6 h LYS 29 Ca -0.08 -0.14 -0.01 0.00 -2.81 0.00 0.00 60.65 57.61 1wh6 h LYS 29 Cb 0.65 -0.11 -0.02 0.00 -1.00 0.00 0.00 32.23 31.75 1wh6 h LYS 29 CO 0.12 0.66 0.22 -0.07 -2.81 0.00 0.00 179.45 177.56 1wh6 h LEU 30 N 0.68 0.49 -0.65 5.20 3.38 -1.04 -2.72 115.31 120.65 1wh6 h LEU 30 Ca 0.15 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1wh6 h LEU 30 Cb 0.29 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.88 1wh6 h LEU 30 CO 0.00 0.44 0.43 0.00 0.09 0.00 0.00 178.44 179.39 1wh6 h ALA 31 N 1.07 0.83 -0.52 1.53 0.00 0.61 0.56 119.26 123.35 1wh6 h ALA 31 Ca 0.14 -0.05 0.08 0.00 0.00 0.00 0.00 54.91 55.08 1wh6 h ALA 31 Cb 0.05 -0.26 -0.07 0.00 0.00 0.00 0.00 17.79 17.51 1wh6 h ALA 31 CO -0.02 0.27 0.15 -0.22 0.00 0.00 0.00 179.25 179.42 1wh6 h LYS 32 N 0.89 0.29 -0.08 0.00 3.64 -0.95 -0.50 116.57 119.86 1wh6 h LYS 32 Ca 0.24 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 1wh6 h LYS 32 Cb -0.09 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 31.66 1wh6 h LYS 32 CO -0.05 0.19 0.00 0.09 -2.27 0.00 0.00 179.45 177.41 1wh6 n ASN 33 N -5.06 0.79 -1.28 4.20 5.03 -0.85 -4.92 115.26 113.17 1wh6 n ASN 33 Ca 0.06 -1.56 -0.16 0.00 0.87 0.00 0.00 54.58 53.79 1wh6 n ASN 33 Cb 0.24 -0.05 -0.07 0.00 -1.02 0.00 0.00 39.78 38.88 1wh6 n ASN 33 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1wh6 n GLY 34 N 0.95 1.55 3.67 7.41 0.00 -0.05 -4.95 105.19 113.76 1wh6 n GLY 34 Ca 0.15 -0.24 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.61 4.73 -0.13 -0.61 1.01 -0.01 -4.97 121.20 118.60 1wh6 s ILE 35 Ca 0.00 2.00 -0.29 0.00 0.00 0.00 0.00 60.65 62.36 1wh6 s ILE 35 Cb 0.00 -4.30 -0.06 0.00 0.01 0.00 0.00 42.46 38.11 1wh6 s ILE 35 CO 0.00 -0.10 2.07 0.00 0.00 0.00 0.00 174.94 176.92 1wh6 h GLN 37 N 13.05 0.45 -0.30 0.00 7.50 -1.95 -1.53 115.11 132.33 1wh6 h GLN 37 Ca -0.44 -0.03 0.06 0.00 0.50 0.00 0.00 58.65 58.74 1wh6 h GLN 37 Cb 1.23 -0.10 -0.08 0.00 0.05 0.00 0.00 27.48 28.58 1wh6 h GLN 37 CO 0.96 0.30 -0.46 0.07 -1.50 0.00 0.00 178.83 178.20 1wh6 h ARG 38 N 0.46 -0.40 -0.40 1.46 0.11 -1.93 0.87 114.38 114.56 1wh6 h ARG 38 Ca 0.28 0.03 -0.12 0.00 0.10 0.00 0.00 59.98 60.27 1wh6 h ARG 38 Cb 0.49 0.09 -0.01 0.00 1.11 0.00 0.00 29.97 31.65 1wh6 h ARG 38 CO -0.08 -0.26 -0.22 0.82 0.10 0.00 0.00 179.97 180.32 1wh6 h ILE 39 N -0.41 1.28 -0.54 0.08 2.04 -1.69 -0.69 117.51 117.57 1wh6 h ILE 39 Ca 0.10 -1.37 0.11 0.00 1.00 0.00 0.00 64.86 64.70 1wh6 h ILE 39 Cb 0.61 1.30 -0.09 0.00 -0.74 0.00 0.00 36.82 37.90 1wh6 h ILE 39 CO -0.52 0.46 0.02 0.15 0.00 0.00 0.00 178.15 178.26 1wh6 h PHE 40 N 0.67 -0.00 -0.52 1.37 3.57 -1.18 -0.20 116.94 120.65 1wh6 h PHE 40 Ca 0.09 0.04 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 1wh6 h PHE 40 Cb 0.79 0.08 -0.02 0.00 2.79 0.00 0.00 35.95 39.59 1wh6 h PHE 40 CO 0.06 -0.11 0.03 0.78 -2.23 0.00 0.00 178.31 176.84 1wh6 h GLY 41 N 0.14 0.96 0.94 2.40 0.00 -0.31 0.20 103.07 107.39 1wh6 h GLY 41 Ca 0.28 -0.68 0.01 0.00 0.00 0.00 0.00 47.33 46.94 1wh6 h GLY 41 CO -0.44 0.63 0.21 0.83 0.00 0.00 0.00 176.54 177.76 1wh6 h GLU 42 N 0.76 0.42 0.00 4.80 4.39 -0.68 -1.17 114.58 123.10 1wh6 h GLU 42 Ca 0.15 -0.03 -0.10 0.00 0.34 0.00 0.00 59.36 59.72 1wh6 h GLU 42 Cb 0.47 -0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.01 1wh6 h GLU 42 CO 0.02 0.28 -1.01 1.63 -1.16 0.00 0.00 179.01 178.77 1wh6 n LYS 43 N -4.88 0.51 0.35 2.33 5.02 -0.13 -3.38 118.16 117.98 1wh6 n LYS 43 Ca -0.00 0.44 -0.15 0.00 -2.02 0.00 0.00 58.31 56.58 1wh6 n LYS 43 Cb 0.05 -1.62 -0.07 0.00 -0.02 0.00 0.00 35.03 33.36 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 -1.00 0.07 0.00 -0.18 2.07 -0.77 -3.34 116.25 113.11 1wh6 h VAL 44 Ca -0.15 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.06 1wh6 h VAL 44 Cb 0.91 0.10 0.00 0.00 -1.52 0.00 0.00 31.29 30.78 1wh6 h VAL 44 CO -0.09 0.01 -0.31 0.18 0.02 0.00 0.00 177.57 177.38 1wh6 n LEU 45 N -5.39 0.76 -3.48 2.57 4.77 -0.95 -4.95 117.00 110.32 1wh6 n LEU 45 Ca -0.12 0.40 -0.19 0.00 -0.03 0.00 0.00 56.01 56.08 1wh6 n LEU 45 Cb 0.37 -0.25 0.07 0.00 -2.33 0.00 0.00 43.42 41.28 1wh6 n LEU 45 CO 0.29 -0.12 0.03 0.61 -1.33 0.00 0.00 177.39 176.88 1wh6 n GLY 46 N 1.32 -0.59 3.10 -0.72 0.00 -0.48 -4.74 105.19 103.08 1wh6 n GLY 46 Ca 0.04 0.25 -0.15 0.00 0.00 0.00 0.00 46.02 46.17 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 -6.21 2.26 0.79 0.99 1.43 -0.98 -5.02 118.68 111.94 1wh6 s LEU 47 Ca 0.15 -0.58 -0.13 0.00 -1.03 0.00 0.00 54.13 52.54 1wh6 s LEU 47 Cb -0.03 -0.29 0.07 0.00 0.03 0.00 0.00 46.19 45.98 1wh6 s LEU 47 CO 0.76 -0.16 1.20 -0.94 0.23 0.00 0.00 176.35 177.45 1wh6 s SER 48 N -1.64 3.74 0.31 2.29 1.04 -1.26 -3.26 113.70 114.91 1wh6 s SER 48 Ca -0.07 2.34 0.07 0.00 0.48 0.00 0.00 55.95 58.77 1wh6 s SER 48 Cb -0.10 -2.59 0.82 0.00 0.10 0.00 0.00 66.02 64.25 1wh6 s SER 48 CO 0.01 -2.57 1.71 -0.61 0.98 0.00 0.00 173.24 172.76 1wh6 h GLN 49 N -0.79 0.45 0.75 4.02 4.15 -1.93 -1.86 115.11 119.89 1wh6 h GLN 49 Ca -0.46 -0.03 -0.04 0.00 0.77 0.00 0.00 58.65 58.89 1wh6 h GLN 49 Cb 1.29 -0.10 0.01 0.00 0.21 0.00 0.00 27.48 28.89 1wh6 h GLN 49 CO 0.47 0.30 -0.36 0.78 -1.93 0.00 0.00 178.83 178.09 1wh6 h GLY 50 N 0.46 -1.05 0.91 2.39 0.00 -1.97 -1.83 103.07 101.99 1wh6 h GLY 50 Ca 0.61 0.39 0.02 0.00 0.00 0.00 0.00 47.33 48.35 1wh6 h GLY 50 CO -0.52 -0.38 0.48 1.76 0.00 0.00 0.00 176.54 177.88 1wh6 h SER 51 N -1.15 0.80 -0.71 0.19 0.02 -1.79 -1.66 113.55 109.24 1wh6 h SER 51 Ca -0.10 -0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 60.77 1wh6 h SER 51 Cb 0.79 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.12 1wh6 h SER 51 CO 0.17 0.56 0.19 1.62 -1.14 0.00 0.00 176.83 178.23 1wh6 h VAL 52 N 0.94 1.26 0.07 2.27 3.04 -1.41 -2.69 116.25 119.74 1wh6 h VAL 52 Ca 0.29 -0.95 0.02 0.00 -1.01 0.00 0.00 66.70 65.05 1wh6 h VAL 52 Cb -0.02 0.50 -0.04 0.00 -2.01 0.00 0.00 31.29 29.72 1wh6 h VAL 52 CO -0.09 0.37 -0.28 -1.28 -1.01 0.00 0.00 177.57 175.27 1wh6 h SER 53 N 1.08 -0.81 0.04 3.17 0.87 -0.41 -0.26 113.55 117.23 1wh6 h SER 53 Ca 0.23 0.10 -0.06 0.00 -1.23 0.00 0.00 61.79 60.83 1wh6 h SER 53 Cb 0.35 0.32 -0.01 0.00 -0.44 0.00 0.00 62.40 62.61 1wh6 h SER 53 CO -0.00 -0.36 -0.18 -0.78 -0.53 0.00 0.00 176.83 174.98 1wh6 h ASP 54 N -0.47 0.26 0.71 6.23 3.58 -1.47 -0.99 116.42 124.28 1wh6 h ASP 54 Ca 0.04 -0.06 -0.03 0.00 0.42 0.00 0.00 57.03 57.39 1wh6 h ASP 54 Cb 0.52 -0.07 0.01 0.00 1.72 0.00 0.00 39.33 41.50 1wh6 h ASP 54 CO -0.19 0.46 -0.34 -0.03 -2.88 0.00 0.00 179.24 176.26 1wh6 h MET 55 N 0.25 -0.91 -0.08 0.28 4.05 -0.99 -0.44 114.93 117.09 1wh6 h MET 55 Ca 0.05 0.06 0.02 0.00 -0.28 0.00 0.00 59.70 59.55 1wh6 h MET 55 Cb 0.47 0.21 -0.00 0.00 -0.80 0.00 0.00 31.60 31.47 1wh6 h MET 55 CO 0.03 -0.61 0.06 -0.07 0.23 0.00 0.00 176.91 176.55 1wh6 h LEU 56 N -1.02 0.00 0.26 3.39 3.38 -1.02 -0.15 115.31 120.16 1wh6 h LEU 56 Ca -0.10 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 1wh6 h LEU 56 Cb 0.73 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1wh6 h LEU 56 CO 0.16 0.00 -0.12 0.28 0.09 0.00 0.00 178.44 178.84 1wh6 h SER 57 N 0.00 -0.30 -2.09 -0.43 0.02 -1.07 -3.42 113.55 106.26 1wh6 h SER 57 Ca 0.04 -0.16 -0.54 0.00 -0.84 0.00 0.00 61.79 60.29 1wh6 h SER 57 Cb 0.16 0.08 -0.36 0.00 0.14 0.00 0.00 62.40 62.41 1wh6 h SER 57 CO -0.00 0.00 -0.96 -2.11 -1.14 0.00 0.00 176.83 172.62 1wh6 n ARG 58 N -5.13 0.36 -0.99 3.45 0.00 -0.18 -5.09 116.66 109.08 1wh6 n ARG 58 Ca -0.09 -3.05 -0.31 0.00 -0.00 0.00 0.00 57.85 54.40 1wh6 n ARG 58 Cb 0.23 -1.53 0.13 0.00 -0.00 0.00 0.00 32.46 31.30 1wh6 n ARG 58 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 1wh6 s PRO 59 N -0.17 1.52 0.16 2.89 0.04 -0.11 -4.72 135.00 134.61 1wh6 s PRO 59 Ca 0.33 1.29 0.07 0.00 0.04 0.00 0.00 61.00 62.74 1wh6 s PRO 59 Cb 0.08 -1.80 -0.04 0.00 0.04 0.00 0.00 34.50 32.77 1wh6 s PRO 59 CO -0.17 -2.20 -0.02 0.15 0.04 0.00 0.00 177.00 174.81 1wh6 s LYS 60 N -4.78 2.35 0.21 4.56 -0.14 -1.26 -4.91 119.74 115.76 1wh6 s LYS 60 Ca 0.64 -1.09 -0.30 0.00 -1.36 0.00 0.00 55.97 53.86 1wh6 s LYS 60 Cb -0.20 -2.35 -0.09 0.00 -1.68 0.00 0.00 37.83 33.51 1wh6 s LYS 60 CO 0.57 0.47 1.38 -1.25 -0.76 0.00 0.00 175.35 175.76 1wh6 s PRO 61 N -2.80 4.32 0.52 -1.68 0.04 -1.26 -4.85 135.00 129.30 1wh6 s PRO 61 Ca 0.26 2.17 0.18 0.00 0.04 0.00 0.00 61.00 63.66 1wh6 s PRO 61 Cb -0.10 -3.16 1.34 0.00 0.04 0.00 0.00 34.50 32.62 1wh6 s PRO 61 CO 0.18 -0.35 2.15 2.35 0.04 0.00 0.00 177.00 181.36 1wh6 h TRP 62 N 5.44 0.00 -0.30 0.56 2.91 -1.89 -0.50 115.95 122.16 1wh6 h TRP 62 Ca -0.45 0.00 0.01 0.00 1.13 0.00 0.00 58.89 59.58 1wh6 h TRP 62 Cb 1.21 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 29.84 1wh6 h TRP 62 CO 0.62 0.02 0.17 0.66 -1.03 0.00 0.00 178.44 178.89 1wh6 h SER 63 N 0.00 0.28 -0.21 2.65 4.64 -1.98 -3.01 113.55 115.92 1wh6 h SER 63 Ca -0.00 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.24 1wh6 h SER 63 Cb 0.05 -0.06 -0.00 0.00 -0.31 0.00 0.00 62.40 62.07 1wh6 h SER 63 CO 0.00 0.21 -0.19 0.50 -0.87 0.00 0.00 176.83 176.48 1wh6 h LYS 64 N 0.36 0.50 -6.27 4.77 1.63 -1.70 -3.45 116.57 112.41 1wh6 h LYS 64 Ca 0.12 -0.26 -0.55 0.00 -0.85 0.00 0.00 60.65 59.10 1wh6 h LYS 64 Cb -0.00 0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 31.61 1wh6 h LYS 64 CO -0.05 0.83 0.78 -0.51 -3.45 0.00 0.00 179.45 177.05 1wh6 s LEU 65 N -9.07 4.26 1.07 5.20 1.43 -0.29 -5.01 118.68 116.27 1wh6 s LEU 65 Ca -0.13 1.83 -0.13 0.00 -1.03 0.00 0.00 54.13 54.67 1wh6 s LEU 65 Cb 0.07 -3.55 0.23 0.00 0.03 0.00 0.00 46.19 42.96 1wh6 s LEU 65 CO 0.78 -0.66 1.07 0.42 0.23 0.00 0.00 176.35 178.19 1wh6 s THR 66 N 2.64 2.07 0.11 5.49 -4.23 -1.26 -4.71 115.64 115.75 1wh6 s THR 66 Ca 0.57 0.02 -0.24 0.00 -1.18 0.00 0.00 61.69 60.86 1wh6 s THR 66 Cb -0.25 -2.33 -0.07 0.00 1.34 0.00 0.00 72.50 71.19 1wh6 s THR 66 CO 0.21 -0.03 1.41 1.56 -0.54 0.00 0.00 174.62 177.23 1wh6 h GLN 67 N -2.20 -0.15 -0.01 3.99 4.20 -1.96 0.78 115.11 119.76 1wh6 h GLN 67 Ca -0.57 0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.12 1wh6 h GLN 67 Cb 1.33 0.03 -0.00 0.00 0.30 0.00 0.00 27.48 29.14 1wh6 h GLN 67 CO 0.54 -0.10 -0.13 -0.22 -0.67 0.00 0.00 178.83 178.25 1wh6 h LYS 68 N -0.16 0.01 -0.63 1.46 3.11 -2.01 -1.15 116.57 117.20 1wh6 h LYS 68 Ca 0.09 -0.00 -0.02 0.00 -2.81 0.00 0.00 60.65 57.91 1wh6 h LYS 68 Cb 0.38 -0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 31.58 1wh6 h LYS 68 CO -0.57 0.15 0.32 0.78 -2.81 0.00 0.00 179.45 177.31 1wh6 h GLY 69 N 0.42 0.95 2.00 5.01 0.00 -1.51 -2.89 103.07 107.04 1wh6 h GLY 69 Ca 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 47.33 46.90 1wh6 h GLY 69 CO 0.02 0.41 0.00 3.21 0.00 0.00 0.00 176.54 180.18 1wh6 h ARG 70 N 0.89 0.00 -0.58 4.80 3.08 0.37 -3.40 114.38 119.54 1wh6 h ARG 70 Ca 0.22 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.39 1wh6 h ARG 70 Cb 0.06 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.00 1wh6 h ARG 70 CO -0.03 0.00 -0.15 0.93 -1.07 0.00 0.00 179.97 179.65 1wh6 h GLU 71 N 0.00 -0.00 -0.30 0.04 5.08 -1.26 0.23 114.58 118.37 1wh6 h GLU 71 Ca 0.00 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.31 1wh6 h GLU 71 Cb 0.86 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1wh6 h GLU 71 CO 0.00 -0.00 -0.03 -1.00 -1.00 0.00 0.00 179.01 176.98 1wh6 h PRO 72 N -0.00 0.54 -0.58 2.33 0.13 -1.80 -3.09 132.00 129.53 1wh6 h PRO 72 Ca 0.28 -0.19 0.04 0.00 -0.87 0.00 0.00 66.00 65.26 1wh6 h PRO 72 Cb 0.42 -0.04 -0.03 0.00 0.13 0.00 0.00 31.00 31.48 1wh6 h PRO 72 CO -0.60 0.71 0.39 0.74 -0.23 0.00 0.00 178.00 179.01 1wh6 h PHE 73 N 0.33 0.64 -0.34 1.56 0.04 -1.46 -1.52 116.94 116.19 1wh6 h PHE 73 Ca 0.08 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.86 1wh6 h PHE 73 Cb 0.48 -0.21 -0.02 0.00 2.20 0.00 0.00 35.95 38.40 1wh6 h PHE 73 CO 0.04 0.37 0.19 0.82 -0.60 0.00 0.00 178.31 179.13 1wh6 h ILE 74 N 0.66 1.14 -0.90 -0.55 2.04 -0.54 -1.38 117.51 117.99 1wh6 h ILE 74 Ca 0.24 -0.35 -0.02 0.00 1.00 0.00 0.00 64.86 65.72 1wh6 h ILE 74 Cb 0.11 0.75 -0.04 0.00 -0.74 0.00 0.00 36.82 36.91 1wh6 h ILE 74 CO -0.06 0.14 0.49 0.03 0.00 0.00 0.00 178.15 178.74 1wh6 h ARG 75 N 0.43 1.26 -0.47 2.37 3.08 -1.29 -1.56 114.38 118.19 1wh6 h ARG 75 Ca 0.12 -0.15 0.08 0.00 0.07 0.00 0.00 59.98 60.10 1wh6 h ARG 75 Cb 0.06 -0.25 -0.07 0.00 0.08 0.00 0.00 29.97 29.79 1wh6 h ARG 75 CO -0.02 0.92 0.06 1.98 -1.07 0.00 0.00 179.97 181.85 1wh6 h MET 76 N 1.26 0.18 -0.35 0.04 4.05 -0.71 0.15 114.93 119.56 1wh6 h MET 76 Ca 0.32 -0.01 -0.03 0.00 -0.28 0.00 0.00 59.70 59.69 1wh6 h MET 76 Cb 0.03 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 30.78 1wh6 h MET 76 CO -0.05 0.12 0.10 1.96 0.23 0.00 0.00 176.91 179.27 1wh6 h GLN 77 N 0.19 0.55 0.20 0.39 4.20 -0.85 -3.12 115.11 116.66 1wh6 h GLN 77 Ca 0.23 -0.12 -0.01 0.00 0.06 0.00 0.00 58.65 58.81 1wh6 h GLN 77 Cb 0.32 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1wh6 h GLN 77 CO -0.33 0.58 -0.09 -0.07 -0.67 0.00 0.00 178.83 178.25 1wh6 h LEU 78 N 0.41 -0.22 -1.43 1.46 3.38 -1.01 -3.18 115.31 114.71 1wh6 h LEU 78 Ca 0.11 -0.26 0.36 0.00 0.09 0.00 0.00 57.88 58.18 1wh6 h LEU 78 Cb 0.28 0.06 -0.11 0.00 0.09 0.00 0.00 40.66 40.98 1wh6 h LEU 78 CO -0.00 0.17 0.78 -0.25 0.09 0.00 0.00 178.44 179.23 1wh6 h TRP 79 N -0.66 0.54 -0.57 1.13 7.01 -1.01 0.28 115.95 122.67 1wh6 h TRP 79 Ca -0.03 0.02 0.11 0.00 2.11 0.00 0.00 58.89 61.11 1wh6 h TRP 79 Cb 0.47 -0.15 -0.09 0.00 -2.10 0.00 0.00 29.16 27.29 1wh6 h TRP 79 CO 0.04 -0.07 0.06 -0.07 -2.79 0.00 0.00 178.44 175.61 1wh6 h LEU 80 N 0.22 -0.14 0.00 0.65 3.38 -1.52 -1.80 115.31 116.10 1wh6 h LEU 80 Ca 0.70 0.13 -0.26 0.00 0.09 0.00 0.00 57.88 58.54 1wh6 h LEU 80 Cb 2.09 0.20 -0.04 0.00 0.09 0.00 0.00 40.66 43.01 1wh6 h LEU 80 CO -0.33 -0.05 -1.66 -0.24 0.09 0.00 0.00 178.44 176.25 1wh6 n SER 81 N -5.20 1.91 0.33 -0.43 2.88 -0.19 -4.66 113.62 108.26 1wh6 n SER 81 Ca 0.08 0.40 0.21 0.00 -1.33 0.00 0.00 58.87 58.23 1wh6 n SER 81 Cb 0.32 -0.85 1.13 0.00 -0.75 0.00 0.00 64.21 64.06 1wh6 n SER 81 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 1wh6 h ASP 82 N -1.00 0.00 0.00 -3.46 3.58 -0.59 -3.10 116.42 111.85 1wh6 h ASP 82 Ca -0.39 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.06 1wh6 h ASP 82 Cb 1.28 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.33 1wh6 h ASP 82 CO -0.24 0.00 0.00 0.00 -2.88 0.00 0.00 179.24 176.12 1wh6 n GLN 83 N -3.16 0.00 -2.75 0.28 6.02 -0.68 -3.38 117.38 113.71 1wh6 n GLN 83 Ca -0.03 0.00 -0.03 0.00 -0.01 0.00 0.00 57.00 56.93 1wh6 n GLN 83 Cb 0.12 -3.55 -0.03 0.00 1.02 0.00 0.00 30.24 27.81 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 -5.39 0.00 1.08 4.32 -1.26 -4.94 117.00 110.81 1wh6 n LEU 84 Ca 0.00 1.79 0.00 0.00 -0.02 0.00 0.00 56.01 57.78 1wh6 n LEU 84 Cb 0.00 -2.56 0.00 0.00 -1.62 0.00 0.00 43.42 39.24 1wh6 n LEU 84 CO 0.00 -3.46 0.00 0.61 -1.22 0.00 0.00 177.39 173.32 1wh6 n GLY 85 N 2.06 0.85 0.00 -0.72 0.00 -1.22 -5.00 105.19 101.17 1wh6 n GLY 85 Ca -0.23 -1.47 0.00 0.00 0.00 0.00 0.00 46.02 44.32 1wh6 n GLY 85 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1wh6 n GLN 86 N 0.00 0.00 -2.75 1.61 7.27 -1.26 -4.60 117.38 117.65 1wh6 n GLN 86 Ca 0.00 0.74 -0.05 0.00 0.07 0.00 0.00 57.00 57.76 1wh6 n GLN 86 Cb 0.00 -1.35 0.02 0.00 2.41 0.00 0.00 30.24 31.32 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wh6 n ALA 87 N -2.20 -2.02 -3.41 1.69 0.00 -1.26 -4.96 120.51 108.34 1wh6 n ALA 87 Ca 0.00 -0.97 -0.14 0.00 0.00 0.00 0.00 53.44 52.33 1wh6 n ALA 87 Cb 0.00 -1.67 0.01 0.00 0.00 0.00 0.00 19.45 17.80 1wh6 n ALA 87 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1wh6 n VAL 88 N 2.68 -7.18 -0.01 0.00 0.31 -1.26 -5.05 118.33 107.82 1wh6 n VAL 88 Ca 0.16 -0.34 0.00 0.00 -0.01 0.00 0.00 64.34 64.14 1wh6 n VAL 88 Cb 0.58 -5.18 0.00 0.00 -0.91 0.00 0.00 33.84 28.33 1wh6 n VAL 88 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1wh6 n GLY 89 N -1.69 0.92 3.12 2.92 0.00 -1.26 -5.09 105.19 104.11 1wh6 n GLY 89 Ca -0.12 -1.46 -0.08 0.00 0.00 0.00 0.00 46.02 44.35 1wh6 n GLY 89 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1wh6 s GLN 90 N 0.08 0.75 0.52 1.61 0.00 -1.26 -5.02 119.66 116.34 1wh6 s GLN 90 Ca 0.00 -1.32 0.00 0.00 -0.00 0.00 0.00 55.36 54.04 1wh6 s GLN 90 Cb 0.00 0.16 0.00 0.00 0.00 0.00 0.00 33.01 33.17 1wh6 s GLN 90 CO 0.00 -0.15 0.00 1.04 0.00 0.00 0.00 175.29 176.18 1wh6 n GLN 91 N 0.01 -3.11 -1.81 9.60 6.02 -1.26 -4.84 117.38 121.99 1wh6 n GLN 91 Ca -0.11 2.41 -0.32 0.00 -0.01 0.00 0.00 57.00 58.97 1wh6 n GLN 91 Cb 0.62 -3.71 0.03 0.00 1.02 0.00 0.00 30.24 28.20 1wh6 n GLN 91 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 1wh6 s PRO 92 N -3.66 3.03 0.00 -1.09 0.04 -1.17 -4.54 135.00 127.61 1wh6 s PRO 92 Ca 0.00 1.18 0.00 0.00 0.04 0.00 0.00 61.00 62.22 1wh6 s PRO 92 Cb 0.00 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.55 1wh6 s PRO 92 CO 0.00 -1.04 0.00 0.41 0.04 0.00 0.00 177.00 176.41 1wh6 n GLY 93 N -1.15 0.28 0.00 0.56 0.00 -1.26 -4.69 105.19 98.93 1wh6 n GLY 93 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.19 -0.02 -1.13 4.61 0.00 -1.26 -5.11 120.51 116.41 1wh6 n ALA 94 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wh6 n ALA 94 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1wh6 n ALA 94 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wh6 n SER 95 N -1.49 -6.38 -3.39 0.00 2.88 -1.26 -5.09 113.62 98.89 1wh6 n SER 95 Ca 0.00 0.94 0.02 0.00 -1.33 0.00 0.00 58.87 58.50 1wh6 n SER 95 Cb 0.00 -3.17 -0.03 0.00 -0.75 0.00 0.00 64.21 60.26 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 -3.23 -0.99 -0.29 -3.46 0.15 -1.26 -5.15 113.70 99.47 1wh6 s SER 96 Ca 0.00 1.03 -0.14 0.00 0.70 0.00 0.00 55.95 57.54 1wh6 s SER 96 Cb 0.00 1.99 0.12 0.00 -1.71 0.00 0.00 66.02 66.42 1wh6 s SER 96 CO 0.00 -0.19 0.75 -0.83 1.20 0.00 0.00 173.24 174.17 1wh6 s GLY 97 N 2.78 -0.53 1.11 9.45 0.00 -1.26 -5.17 107.32 113.71 1wh6 s GLY 97 Ca 0.03 2.57 -0.18 0.00 0.00 0.00 0.00 44.72 47.14 1wh6 s GLY 97 CO -0.18 2.75 1.21 2.56 0.00 0.00 0.00 173.10 179.44 1wh6 s PRO 98 N 2.12 -0.55 -0.01 2.90 0.04 -1.26 -5.02 135.00 133.22 1wh6 s PRO 98 Ca -0.08 -0.26 0.02 0.00 0.04 0.00 0.00 61.00 60.73 1wh6 s PRO 98 Cb -0.07 -1.69 0.03 0.00 0.04 0.00 0.00 34.50 32.81 1wh6 s PRO 98 CO -0.19 -3.23 0.83 0.45 0.04 0.00 0.00 177.00 174.90 1wh6 n SER 99 N -4.38 1.13 -3.13 6.66 2.88 -1.26 -5.03 113.62 110.49 1wh6 n SER 99 Ca 0.15 -1.75 -0.15 0.00 -1.33 0.00 0.00 58.87 55.79 1wh6 n SER 99 Cb 0.59 -0.06 -0.03 0.00 -0.75 0.00 0.00 64.21 63.96 1wh6 n SER 99 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wh6 s SER 100 N -0.83 0.93 0.00 -3.46 0.15 -1.26 -5.40 113.70 103.83 1wh6 s SER 100 Ca 0.03 -1.50 0.00 0.00 0.70 0.00 0.00 55.95 55.19 1wh6 s SER 100 Cb 0.03 0.70 0.00 0.00 -1.71 0.00 0.00 66.02 65.04 1wh6 s SER 100 CO 0.00 -1.36 0.00 0.61 1.20 0.00 0.00 173.24 173.69