#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh6 s SER 2 N 0.00 5.34 -0.52 1.61 0.01 -1.26 -4.74 113.70 114.14 1wh6 s SER 2 Ca 0.00 1.88 -0.12 0.00 1.31 0.00 0.00 55.95 59.02 1wh6 s SER 2 Cb 0.00 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.71 1wh6 s SER 2 CO 0.00 -1.47 0.63 -1.20 0.41 0.00 0.00 173.24 171.61 1wh6 n SER 3 N -2.41 -7.76 -1.95 2.44 7.64 -1.26 -4.95 113.62 105.37 1wh6 n SER 3 Ca 0.09 0.31 -0.08 0.00 1.01 0.00 0.00 58.87 60.21 1wh6 n SER 3 Cb 0.52 -5.15 0.27 0.00 -1.01 0.00 0.00 64.21 58.84 1wh6 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wh6 n GLY 4 N -0.73 3.56 3.56 0.23 0.00 -1.26 -4.83 105.19 105.72 1wh6 n GLY 4 Ca 0.07 -0.91 -0.34 0.00 0.00 0.00 0.00 46.02 44.83 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 -0.89 5.80 -0.63 1.61 0.15 -1.26 -4.93 113.70 113.54 1wh6 s SER 5 Ca 0.51 -0.99 -0.26 0.00 0.70 0.00 0.00 55.95 55.91 1wh6 s SER 5 Cb 0.41 -2.56 -0.06 0.00 -1.71 0.00 0.00 66.02 62.09 1wh6 s SER 5 CO 0.12 -2.14 2.18 -0.44 1.20 0.00 0.00 173.24 174.15 1wh6 s SER 6 N 6.51 4.71 0.00 5.45 0.01 -1.26 -4.76 113.70 124.36 1wh6 s SER 6 Ca 0.58 0.47 0.00 0.00 1.31 0.00 0.00 55.95 58.31 1wh6 s SER 6 Cb -0.04 -2.52 0.00 0.00 0.21 0.00 0.00 66.02 63.67 1wh6 s SER 6 CO -0.04 -2.86 0.00 0.61 0.41 0.00 0.00 173.24 171.37 1wh6 n GLY 7 N 6.13 -1.29 4.71 3.44 0.00 -1.26 -5.02 105.19 111.91 1wh6 n GLY 7 Ca 0.33 -0.95 0.01 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.06 -0.20 0.24 1.61 6.02 -1.26 -2.72 117.38 121.00 1wh6 n GLN 8 Ca 0.00 0.13 0.18 0.00 -0.01 0.00 0.00 57.00 57.30 1wh6 n GLN 8 Cb 0.00 -0.24 0.88 0.00 1.02 0.00 0.00 30.24 31.89 1wh6 n GLN 8 CO 0.00 0.00 0.00 0.10 -1.01 0.00 0.00 177.06 176.15 1wh6 h TYR 9 N -0.09 0.00 -0.27 1.08 -0.00 -1.99 -2.94 116.97 112.76 1wh6 h TYR 9 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58.73 58.73 1wh6 h TYR 9 Cb 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 36.81 1wh6 h TYR 9 CO 0.00 0.00 0.14 0.93 -0.00 0.00 0.00 178.16 179.23 1wh6 h GLU 10 N 0.00 0.36 0.33 0.10 5.08 -1.99 0.07 114.58 118.53 1wh6 h GLU 10 Ca 0.07 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1wh6 h GLU 10 Cb 0.49 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.66 1wh6 h GLU 10 CO -0.00 0.27 -0.19 1.25 -1.00 0.00 0.00 179.01 179.34 1wh6 h LEU 11 N 0.37 -0.48 0.00 1.33 7.12 -1.32 -2.61 115.31 119.72 1wh6 h LEU 11 Ca 0.10 0.03 0.00 0.00 0.13 0.00 0.00 57.88 58.13 1wh6 h LEU 11 Cb 0.02 0.14 0.00 0.00 -0.53 0.00 0.00 40.66 40.29 1wh6 h LEU 11 CO -0.02 -0.31 0.00 -1.22 -0.13 0.00 0.00 178.44 176.76 1wh6 n TYR 12 N -5.32 0.00 0.63 1.25 4.01 -0.72 -2.89 117.16 114.12 1wh6 n TYR 12 Ca -0.10 0.00 0.09 0.00 -0.16 0.00 0.00 57.90 57.73 1wh6 n TYR 12 Cb 0.23 -0.24 0.40 0.00 -0.31 0.00 0.00 39.34 39.42 1wh6 n TYR 12 CO 0.00 0.00 0.00 -0.12 -0.46 0.00 0.00 176.86 176.28 1wh6 n MET 13 N -1.24 0.02 0.07 -0.72 1.56 -0.07 -4.19 117.12 112.54 1wh6 n MET 13 Ca 0.12 0.19 0.00 0.00 -0.27 0.00 0.00 57.70 57.74 1wh6 n MET 13 Cb 0.17 -1.53 0.00 0.00 2.15 0.00 0.00 33.22 34.01 1wh6 n MET 13 CO 0.00 0.00 0.00 0.66 -0.73 0.00 0.00 175.97 175.90 1wh6 n TYR 14 N -1.56 -0.56 -1.59 1.12 4.01 -1.14 -5.08 117.16 112.36 1wh6 n TYR 14 Ca 0.04 0.10 -0.39 0.00 -0.16 0.00 0.00 57.90 57.50 1wh6 n TYR 14 Cb 0.22 0.13 0.04 0.00 -0.31 0.00 0.00 39.34 39.42 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 -3.48 0.94 -1.66 -0.72 5.12 -1.14 -5.03 116.66 110.69 1wh6 n ARG 15 Ca 0.00 0.36 -0.25 0.00 -1.93 0.00 0.00 57.85 56.02 1wh6 n ARG 15 Cb 0.00 -2.05 0.18 0.00 -1.16 0.00 0.00 32.46 29.42 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 -0.55 -1.11 -3.74 5.56 1.02 -1.26 -4.69 120.64 115.88 1wh6 n GLU 16 Ca 0.12 -1.80 -0.12 0.00 -0.02 0.00 0.00 57.16 55.34 1wh6 n GLU 16 Cb 0.45 -1.18 -0.07 0.00 -0.02 0.00 0.00 31.44 30.62 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 -3.50 0.07 -0.92 2.62 0.11 -1.26 -5.00 120.40 112.52 1wh6 s VAL 17 Ca 0.65 -0.58 -0.24 0.00 -2.93 0.00 0.00 61.98 58.88 1wh6 s VAL 17 Cb -0.02 -0.86 0.05 0.00 -1.53 0.00 0.00 36.38 34.01 1wh6 s VAL 17 CO 0.46 -0.32 1.38 -1.81 -3.33 0.00 0.00 175.10 171.47 1wh6 s ASP 18 N -1.86 6.39 0.44 3.54 1.01 -1.26 -4.41 116.67 120.52 1wh6 s ASP 18 Ca -0.07 -1.14 0.11 0.00 0.71 0.00 0.00 52.55 52.16 1wh6 s ASP 18 Cb -0.02 -2.56 0.97 0.00 1.01 0.00 0.00 42.92 42.32 1wh6 s ASP 18 CO -0.01 -1.60 2.04 0.71 0.21 0.00 0.00 175.17 176.52 1wh6 h THR 19 N 6.50 1.10 0.19 -1.27 1.35 -1.96 0.03 112.91 118.85 1wh6 h THR 19 Ca 0.03 -0.34 0.01 0.00 -0.55 0.00 0.00 66.41 65.57 1wh6 h THR 19 Cb 1.02 0.92 -0.04 0.00 -1.73 0.00 0.00 68.15 68.32 1wh6 h THR 19 CO 1.37 0.12 -0.46 -0.07 -0.25 0.00 0.00 175.52 176.23 1wh6 h LEU 20 N 0.25 -1.34 -1.10 3.87 -0.00 -1.90 -1.30 115.31 113.80 1wh6 h LEU 20 Ca 0.06 0.14 -0.08 0.00 -0.00 0.00 0.00 57.88 58.00 1wh6 h LEU 20 Cb 0.11 0.49 -0.01 0.00 -0.00 0.00 0.00 40.66 41.25 1wh6 h LEU 20 CO -0.00 -0.54 -0.26 -0.08 -0.00 0.00 0.00 178.44 177.56 1wh6 h GLU 21 N -0.74 0.31 0.54 1.13 4.81 -1.74 -0.51 114.58 118.38 1wh6 h GLU 21 Ca -0.00 -0.11 -0.02 0.00 -0.13 0.00 0.00 59.36 59.10 1wh6 h GLU 21 Cb 0.73 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.08 1wh6 h GLU 21 CO -0.22 0.56 -0.43 1.25 -0.73 0.00 0.00 179.01 179.44 1wh6 h LEU 22 N 0.28 -1.14 -1.45 1.64 5.85 -0.90 -0.61 115.31 118.97 1wh6 h LEU 22 Ca 0.04 0.08 0.05 0.00 0.84 0.00 0.00 57.88 58.89 1wh6 h LEU 22 Cb 0.62 0.36 -0.04 0.00 0.37 0.00 0.00 40.66 41.97 1wh6 h LEU 22 CO 0.04 -0.62 0.42 0.71 -0.34 0.00 0.00 178.44 178.65 1wh6 h THR 23 N -0.95 1.05 0.63 1.05 1.35 -0.74 -1.66 112.91 113.63 1wh6 h THR 23 Ca -0.06 -0.24 -0.02 0.00 -0.55 0.00 0.00 66.41 65.54 1wh6 h THR 23 Cb 0.81 0.29 -0.01 0.00 -1.73 0.00 0.00 68.15 67.51 1wh6 h THR 23 CO -0.00 0.13 -0.48 -0.09 -0.25 0.00 0.00 175.52 174.83 1wh6 h ARG 24 N 0.69 -1.03 -0.72 4.72 9.65 -0.54 0.14 114.38 127.30 1wh6 h ARG 24 Ca 0.26 0.07 0.07 0.00 -1.10 0.00 0.00 59.98 59.28 1wh6 h ARG 24 Cb 0.17 0.23 -0.06 0.00 -1.39 0.00 0.00 29.97 28.92 1wh6 h ARG 24 CO -0.08 -0.69 0.40 1.96 2.80 0.00 0.00 179.97 184.37 1wh6 h GLN 25 N -1.07 0.70 0.55 0.20 1.08 -0.92 -0.19 115.11 115.47 1wh6 h GLN 25 Ca -0.08 -0.04 -0.02 0.00 -1.45 0.00 0.00 58.65 57.06 1wh6 h GLN 25 Cb 0.89 -0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 28.15 1wh6 h GLN 25 CO 0.02 0.47 -0.42 0.28 -0.95 0.00 0.00 178.83 178.23 1wh6 h VAL 26 N 0.72 0.15 -0.36 -0.54 2.07 -1.07 -0.95 116.25 116.28 1wh6 h VAL 26 Ca 0.33 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.93 1wh6 h VAL 26 Cb 0.24 0.15 -0.07 0.00 -1.52 0.00 0.00 31.29 30.09 1wh6 h VAL 26 CO -0.20 0.00 -0.13 0.11 0.02 0.00 0.00 177.57 177.36 1wh6 h LYS 27 N -0.95 -0.05 0.16 1.57 1.57 -0.35 -0.21 116.57 118.31 1wh6 h LYS 27 Ca -0.06 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.74 1wh6 h LYS 27 Cb 0.80 0.01 -0.04 0.00 0.08 0.00 0.00 32.23 33.09 1wh6 h LYS 27 CO 0.01 -0.04 -0.33 1.49 -0.57 0.00 0.00 179.45 180.01 1wh6 h GLU 28 N -0.06 -0.56 -0.49 3.15 4.81 -0.85 -0.24 114.58 120.35 1wh6 h GLU 28 Ca 0.18 0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 59.35 1wh6 h GLU 28 Cb 0.33 0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 1wh6 h GLU 28 CO -0.40 -0.38 -0.07 -0.22 -0.73 0.00 0.00 179.01 177.21 1wh6 h LYS 29 N -0.59 0.87 0.07 1.92 3.64 -0.93 0.14 116.57 121.70 1wh6 h LYS 29 Ca 0.02 -0.28 -0.00 0.00 -1.27 0.00 0.00 60.65 59.11 1wh6 h LYS 29 Cb 0.60 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.34 1wh6 h LYS 29 CO -0.17 0.91 -0.04 -0.07 -2.27 0.00 0.00 179.45 177.82 1wh6 h LEU 30 N 0.79 -0.08 -1.20 5.20 3.38 -0.85 -2.10 115.31 120.45 1wh6 h LEU 30 Ca 0.14 -0.05 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 1wh6 h LEU 30 Cb 0.58 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.34 1wh6 h LEU 30 CO 0.04 -0.00 -0.33 0.00 0.09 0.00 0.00 178.44 178.23 1wh6 h ALA 31 N 0.77 1.33 0.01 1.53 0.00 -0.78 0.98 119.26 123.10 1wh6 h ALA 31 Ca -0.01 -0.33 0.02 0.00 0.00 0.00 0.00 54.91 54.59 1wh6 h ALA 31 Cb 0.13 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 1wh6 h ALA 31 CO 0.02 0.47 -0.13 -0.22 0.00 0.00 0.00 179.25 179.39 1wh6 h LYS 32 N 0.11 -0.22 0.00 0.00 3.64 -0.54 -2.67 116.57 116.89 1wh6 h LYS 32 Ca 0.01 0.02 -0.11 0.00 -1.27 0.00 0.00 60.65 59.30 1wh6 h LYS 32 Cb 0.64 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.49 1wh6 h LYS 32 CO 0.05 -0.15 -0.54 -0.91 -2.27 0.00 0.00 179.45 175.63 1wh6 h ASN 33 N -0.23 0.00 0.00 4.20 4.21 -1.10 -3.47 115.58 119.18 1wh6 h ASN 33 Ca 0.04 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.55 1wh6 h ASN 33 Cb 0.28 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.48 1wh6 h ASN 33 CO -0.12 0.54 0.00 0.61 -1.29 0.00 0.00 177.43 177.16 1wh6 n GLY 34 N 0.60 0.97 3.72 2.83 0.00 0.19 -5.08 105.19 108.41 1wh6 n GLY 34 Ca 0.00 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.00 3.45 -0.05 -0.61 1.01 -0.31 -4.94 121.20 117.74 1wh6 s ILE 35 Ca 0.00 1.05 -0.30 0.00 0.00 0.00 0.00 60.65 61.40 1wh6 s ILE 35 Cb 0.00 -3.67 -0.05 0.00 0.01 0.00 0.00 42.46 38.75 1wh6 s ILE 35 CO 0.00 0.09 1.47 0.00 0.00 0.00 0.00 174.94 176.50 1wh6 h GLN 37 N 8.51 0.93 -0.37 0.00 7.50 -1.97 -1.38 115.11 128.33 1wh6 h GLN 37 Ca -0.36 -0.06 0.07 0.00 0.50 0.00 0.00 58.65 58.81 1wh6 h GLN 37 Cb 1.16 -0.21 -0.07 0.00 0.05 0.00 0.00 27.48 28.41 1wh6 h GLN 37 CO 0.94 0.62 -0.10 0.07 -1.50 0.00 0.00 178.83 178.85 1wh6 h ARG 38 N 0.96 -0.01 -0.30 1.46 0.11 -1.92 -1.95 114.38 112.73 1wh6 h ARG 38 Ca 0.35 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 60.33 1wh6 h ARG 38 Cb 0.15 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.22 1wh6 h ARG 38 CO -0.12 -0.01 -0.20 0.82 0.10 0.00 0.00 179.97 180.57 1wh6 h ILE 39 N -0.01 1.30 -0.42 0.08 2.04 -1.67 -1.40 117.51 117.42 1wh6 h ILE 39 Ca 0.18 -1.33 0.08 0.00 1.00 0.00 0.00 64.86 64.79 1wh6 h ILE 39 Cb 0.28 1.50 -0.07 0.00 -0.74 0.00 0.00 36.82 37.79 1wh6 h ILE 39 CO -0.38 0.43 -0.05 0.15 0.00 0.00 0.00 178.15 178.29 1wh6 h PHE 40 N 0.41 -0.12 0.20 1.37 3.57 -1.19 0.16 116.94 121.35 1wh6 h PHE 40 Ca 0.06 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.61 1wh6 h PHE 40 Cb 0.74 0.12 -0.04 0.00 2.79 0.00 0.00 35.95 39.56 1wh6 h PHE 40 CO 0.07 -0.13 -0.39 0.78 -2.23 0.00 0.00 178.31 176.41 1wh6 h GLY 41 N 0.05 -0.81 2.00 2.40 0.00 -1.17 0.47 103.07 106.01 1wh6 h GLY 41 Ca 0.21 0.46 -0.01 0.00 0.00 0.00 0.00 47.33 47.99 1wh6 h GLY 41 CO -0.39 -0.28 -0.03 0.83 0.00 0.00 0.00 176.54 176.67 1wh6 h GLU 42 N -0.67 0.00 0.00 4.80 4.39 -0.40 0.10 114.58 122.79 1wh6 h GLU 42 Ca 0.01 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.43 1wh6 h GLU 42 Cb 0.67 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.26 1wh6 h GLU 42 CO -0.17 0.03 -2.05 1.63 -1.16 0.00 0.00 179.01 177.28 1wh6 n LYS 43 N -3.22 0.91 -0.05 2.33 4.76 0.47 -4.56 118.16 118.80 1wh6 n LYS 43 Ca -0.01 0.06 -0.10 0.00 -2.87 0.00 0.00 58.31 55.39 1wh6 n LYS 43 Cb 0.19 -1.38 -0.04 0.00 -1.84 0.00 0.00 35.03 31.96 1wh6 n LYS 43 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 1wh6 n VAL 44 N -2.86 0.58 0.35 -0.18 0.31 0.14 -4.67 118.33 112.01 1wh6 n VAL 44 Ca -0.30 -0.18 0.12 0.00 -0.01 0.00 0.00 64.34 63.98 1wh6 n VAL 44 Cb 0.91 -1.32 0.18 0.00 -0.91 0.00 0.00 33.84 32.69 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 -0.23 0.00 -1.06 7.52 3.38 -1.21 -3.48 115.31 120.23 1wh6 h LEU 45 Ca -0.25 -0.05 -0.37 0.00 0.09 0.00 0.00 57.88 57.30 1wh6 h LEU 45 Cb 1.28 0.00 0.14 0.00 0.09 0.00 0.00 40.66 42.17 1wh6 h LEU 45 CO -0.11 0.02 -0.68 0.61 0.09 0.00 0.00 178.44 178.37 1wh6 n GLY 46 N 1.22 -0.47 3.31 0.83 0.00 0.26 -4.84 105.19 105.50 1wh6 n GLY 46 Ca 0.03 0.20 -0.25 0.00 0.00 0.00 0.00 46.02 46.00 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 -6.92 2.31 0.63 0.99 1.43 -1.01 -4.99 118.68 111.13 1wh6 s LEU 47 Ca 0.43 -0.71 -0.18 0.00 -1.03 0.00 0.00 54.13 52.64 1wh6 s LEU 47 Cb -0.19 -0.94 -0.02 0.00 0.03 0.00 0.00 46.19 45.08 1wh6 s LEU 47 CO 0.71 0.07 1.28 -0.44 0.23 0.00 0.00 176.35 178.21 1wh6 s SER 48 N -1.99 4.73 0.13 2.29 0.01 -1.26 -2.96 113.70 114.65 1wh6 s SER 48 Ca 0.08 2.60 -0.26 0.00 1.31 0.00 0.00 55.95 59.68 1wh6 s SER 48 Cb -0.10 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.48 1wh6 s SER 48 CO 0.05 -1.92 1.62 -0.61 0.41 0.00 0.00 173.24 172.79 1wh6 h GLN 49 N 0.65 -0.41 -0.62 12.44 4.15 -1.96 -0.83 115.11 128.52 1wh6 h GLN 49 Ca -0.51 0.03 -0.10 0.00 0.77 0.00 0.00 58.65 58.84 1wh6 h GLN 49 Cb 1.33 0.09 -0.02 0.00 0.21 0.00 0.00 27.48 29.09 1wh6 h GLN 49 CO 0.54 -0.28 0.02 0.78 -1.93 0.00 0.00 178.83 177.96 1wh6 h GLY 50 N -0.43 1.17 0.62 2.39 0.00 -1.96 -0.26 103.07 104.60 1wh6 h GLY 50 Ca 0.07 -0.85 -0.03 0.00 0.00 0.00 0.00 47.33 46.53 1wh6 h GLY 50 CO -0.29 0.78 -0.42 1.76 0.00 0.00 0.00 176.54 178.37 1wh6 h SER 51 N 0.99 -1.08 0.01 0.19 0.02 -1.88 -1.20 113.55 110.60 1wh6 h SER 51 Ca 0.18 0.07 -0.00 0.00 -0.84 0.00 0.00 61.79 61.19 1wh6 h SER 51 Cb 0.55 0.32 -0.00 0.00 0.14 0.00 0.00 62.40 63.41 1wh6 h SER 51 CO 0.03 -0.62 -0.01 1.62 -1.14 0.00 0.00 176.83 176.71 1wh6 h VAL 52 N -0.98 0.94 0.20 2.27 3.04 -1.06 -0.29 116.25 120.36 1wh6 h VAL 52 Ca -0.08 -0.04 -0.01 0.00 -1.01 0.00 0.00 66.70 65.56 1wh6 h VAL 52 Cb 0.80 1.02 0.00 0.00 -2.01 0.00 0.00 31.29 31.10 1wh6 h VAL 52 CO 0.06 0.01 -0.10 -1.28 -1.01 0.00 0.00 177.57 175.25 1wh6 h SER 53 N 0.00 -0.23 -0.51 3.17 0.87 -0.81 -0.34 113.55 115.71 1wh6 h SER 53 Ca -0.00 -0.16 0.05 0.00 -1.23 0.00 0.00 61.79 60.44 1wh6 h SER 53 Cb 0.02 0.06 -0.05 0.00 -0.44 0.00 0.00 62.40 61.99 1wh6 h SER 53 CO 0.00 0.04 0.25 -0.78 -0.53 0.00 0.00 176.83 175.81 1wh6 h ASP 54 N -0.50 0.35 0.22 6.23 3.58 -0.68 -2.26 116.42 123.35 1wh6 h ASP 54 Ca -0.03 0.03 -0.01 0.00 0.42 0.00 0.00 57.03 57.45 1wh6 h ASP 54 Cb 0.38 -0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.39 1wh6 h ASP 54 CO 0.04 0.24 -0.15 -0.03 -2.88 0.00 0.00 179.24 176.46 1wh6 h MET 55 N 0.48 -0.34 -0.05 0.28 4.05 -0.88 0.16 114.93 118.64 1wh6 h MET 55 Ca 0.23 0.02 0.01 0.00 -0.28 0.00 0.00 59.70 59.68 1wh6 h MET 55 Cb 0.15 0.08 -0.00 0.00 -0.80 0.00 0.00 31.60 31.02 1wh6 h MET 55 CO -0.17 -0.23 0.07 -0.07 0.23 0.00 0.00 176.91 176.74 1wh6 h LEU 56 N -0.35 0.00 0.03 3.39 3.38 -1.13 -1.60 115.31 119.02 1wh6 h LEU 56 Ca -0.03 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1wh6 h LEU 56 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1wh6 h LEU 56 CO 0.02 0.00 -0.01 -1.28 0.09 0.00 0.00 178.44 177.26 1wh6 h SER 57 N 0.00 -0.03 -2.09 -0.43 0.87 -1.00 -3.43 113.55 107.44 1wh6 h SER 57 Ca 0.02 -0.70 -0.57 0.00 -1.23 0.00 0.00 61.79 59.31 1wh6 h SER 57 Cb 0.16 0.01 -0.40 0.00 -0.44 0.00 0.00 62.40 61.72 1wh6 h SER 57 CO -0.00 0.76 -0.96 0.54 -0.53 0.00 0.00 176.83 176.64 1wh6 n ARG 58 N -4.72 1.18 -1.08 2.24 1.74 0.52 -5.10 116.66 111.44 1wh6 n ARG 58 Ca -0.08 -3.63 -0.29 0.00 -0.77 0.00 0.00 57.85 53.08 1wh6 n ARG 58 Cb 0.35 -1.53 0.16 0.00 -1.02 0.00 0.00 32.46 30.43 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 -1.46 0.74 0.28 5.56 0.04 -0.65 -4.68 135.00 134.83 1wh6 s PRO 59 Ca 0.36 0.78 0.06 0.00 0.04 0.00 0.00 61.00 62.25 1wh6 s PRO 59 Cb 0.15 -1.75 -0.03 0.00 0.04 0.00 0.00 34.50 32.92 1wh6 s PRO 59 CO -0.09 -2.59 0.35 0.15 0.04 0.00 0.00 177.00 174.86 1wh6 s LYS 60 N -4.87 3.16 0.74 4.56 -0.14 -1.26 -4.99 119.74 116.95 1wh6 s LYS 60 Ca 0.65 -0.95 -0.13 0.00 -1.36 0.00 0.00 55.97 54.17 1wh6 s LYS 60 Cb -0.19 -2.75 0.04 0.00 -1.68 0.00 0.00 37.83 33.25 1wh6 s LYS 60 CO 0.58 0.29 1.15 -1.25 -0.76 0.00 0.00 175.35 175.35 1wh6 s PRO 61 N -4.00 2.21 0.50 -1.68 0.04 -1.26 -4.75 135.00 126.06 1wh6 s PRO 61 Ca 0.37 1.51 0.18 0.00 0.04 0.00 0.00 61.00 63.10 1wh6 s PRO 61 Cb -0.08 -1.87 1.24 0.00 0.04 0.00 0.00 34.50 33.83 1wh6 s PRO 61 CO 0.28 -1.73 2.07 2.35 0.04 0.00 0.00 177.00 180.02 1wh6 h TRP 62 N -0.56 0.10 -1.00 0.56 2.91 -1.94 -0.91 115.95 115.11 1wh6 h TRP 62 Ca -0.46 0.00 0.17 0.00 1.13 0.00 0.00 58.89 59.74 1wh6 h TRP 62 Cb 1.26 -0.03 -0.10 0.00 -0.51 0.00 0.00 29.16 29.78 1wh6 h TRP 62 CO 0.52 0.05 0.61 0.77 -1.03 0.00 0.00 178.44 179.37 1wh6 h SER 63 N 0.10 0.82 1.34 2.65 0.02 -1.92 -2.20 113.55 114.36 1wh6 h SER 63 Ca 0.12 0.09 -0.14 0.00 -0.84 0.00 0.00 61.79 61.02 1wh6 h SER 63 Cb 0.37 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.83 1wh6 h SER 63 CO -0.01 0.33 -0.66 0.11 -1.14 0.00 0.00 176.83 175.45 1wh6 h LYS 64 N 0.82 0.00 -6.38 3.45 1.79 -1.52 -3.45 116.57 111.29 1wh6 h LYS 64 Ca 0.56 0.00 -0.54 0.00 -2.18 0.00 0.00 60.65 58.49 1wh6 h LYS 64 Cb 0.80 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.43 1wh6 h LYS 64 CO -0.36 0.65 0.45 -0.51 -1.08 0.00 0.00 179.45 178.60 1wh6 s LEU 65 N -6.53 4.34 0.00 2.94 1.43 -0.83 -5.02 118.68 115.01 1wh6 s LEU 65 Ca 0.03 1.67 -0.18 0.00 -1.03 0.00 0.00 54.13 54.63 1wh6 s LEU 65 Cb 0.08 -3.57 0.25 0.00 0.03 0.00 0.00 46.19 42.99 1wh6 s LEU 65 CO 0.77 -0.34 1.08 0.35 0.23 0.00 0.00 176.35 178.44 1wh6 n THR 66 N 4.08 0.00 -0.16 5.49 -2.24 -1.26 -4.69 114.28 115.49 1wh6 n THR 66 Ca 0.07 -0.60 -0.04 0.00 -2.27 0.00 0.00 64.05 61.21 1wh6 n THR 66 Cb 0.50 -1.34 0.06 0.00 -2.10 0.00 0.00 70.33 67.45 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 0.41 -0.75 -0.78 4.20 -1.98 0.30 115.11 116.51 1wh6 h GLN 67 Ca -0.38 -0.02 0.07 0.00 0.06 0.00 0.00 58.65 58.37 1wh6 h GLN 67 Cb 1.12 -0.09 -0.05 0.00 0.30 0.00 0.00 27.48 28.76 1wh6 h GLN 67 CO 0.26 0.27 0.49 0.87 -0.67 0.00 0.00 178.83 180.05 1wh6 h LYS 68 N 0.42 0.77 0.00 1.46 6.56 -2.00 -0.02 116.57 123.76 1wh6 h LYS 68 Ca 0.23 -0.05 -0.19 0.00 -1.06 0.00 0.00 60.65 59.58 1wh6 h LYS 68 Cb 0.20 -0.17 -0.01 0.00 -0.57 0.00 0.00 32.23 31.67 1wh6 h LYS 68 CO -0.20 0.51 -0.87 0.78 -2.06 0.00 0.00 179.45 177.61 1wh6 h GLY 69 N 0.79 0.17 2.00 3.86 0.00 -1.71 -3.25 103.07 104.92 1wh6 h GLY 69 Ca 0.32 -0.30 -0.10 0.00 0.00 0.00 0.00 47.33 47.26 1wh6 h GLY 69 CO -0.11 0.27 -0.47 3.21 0.00 0.00 0.00 176.54 179.43 1wh6 h ARG 70 N 0.08 0.00 -0.66 4.80 3.08 0.57 -3.39 114.38 118.86 1wh6 h ARG 70 Ca -0.04 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.14 1wh6 h ARG 70 Cb 1.50 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 31.42 1wh6 h ARG 70 CO 0.13 0.47 -0.28 1.49 -1.07 0.00 0.00 179.97 180.71 1wh6 h GLU 71 N 0.00 -0.09 -0.26 0.04 4.81 -1.08 0.11 114.58 118.12 1wh6 h GLU 71 Ca -0.00 0.01 -0.18 0.00 -0.13 0.00 0.00 59.36 59.05 1wh6 h GLU 71 Cb 1.10 0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.50 1wh6 h GLU 71 CO 0.06 -0.06 -0.53 -1.00 -0.73 0.00 0.00 179.01 176.75 1wh6 h PRO 72 N -0.09 0.82 -0.22 0.92 0.13 -1.80 -3.16 132.00 128.60 1wh6 h PRO 72 Ca 0.28 -0.53 -0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1wh6 h PRO 72 Cb 0.55 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 31.73 1wh6 h PRO 72 CO -0.72 1.16 0.12 0.74 -0.23 0.00 0.00 178.00 179.07 1wh6 h PHE 73 N 0.58 0.28 -0.07 1.56 0.04 -1.44 -0.76 116.94 117.12 1wh6 h PHE 73 Ca 0.01 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.78 1wh6 h PHE 73 Cb 1.14 -0.09 -0.00 0.00 2.20 0.00 0.00 35.95 39.19 1wh6 h PHE 73 CO 0.08 0.19 0.03 0.82 -0.60 0.00 0.00 178.31 178.83 1wh6 h ILE 74 N 0.29 1.12 -0.72 -0.55 2.04 -0.82 0.00 117.51 118.88 1wh6 h ILE 74 Ca 0.08 -0.35 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1wh6 h ILE 74 Cb -0.00 1.23 -0.04 0.00 -0.74 0.00 0.00 36.82 37.27 1wh6 h ILE 74 CO -0.01 0.10 0.44 0.03 0.00 0.00 0.00 178.15 178.71 1wh6 h ARG 75 N -0.02 0.96 -0.26 2.37 3.08 -1.28 -0.25 114.38 118.98 1wh6 h ARG 75 Ca 0.02 -0.08 0.04 0.00 0.07 0.00 0.00 59.98 60.04 1wh6 h ARG 75 Cb 0.14 -0.21 -0.04 0.00 0.08 0.00 0.00 29.97 29.94 1wh6 h ARG 75 CO -0.00 0.67 0.03 1.98 -1.07 0.00 0.00 179.97 181.58 1wh6 h MET 76 N 0.98 0.12 0.01 0.04 4.05 -0.86 0.48 114.93 119.75 1wh6 h MET 76 Ca 0.26 -0.01 -0.00 0.00 -0.28 0.00 0.00 59.70 59.67 1wh6 h MET 76 Cb -0.05 -0.03 0.00 0.00 -0.80 0.00 0.00 31.60 30.72 1wh6 h MET 76 CO -0.05 0.08 -0.00 1.96 0.23 0.00 0.00 176.91 179.12 1wh6 h GLN 77 N 0.12 -0.01 0.25 0.39 4.20 -0.20 -3.01 115.11 116.86 1wh6 h GLN 77 Ca 0.12 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.82 1wh6 h GLN 77 Cb 0.14 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.93 1wh6 h GLN 77 CO -0.18 0.00 -0.12 -0.07 -0.67 0.00 0.00 178.83 177.79 1wh6 h LEU 78 N -0.02 -0.29 -1.60 1.46 3.38 -0.93 -2.99 115.31 114.33 1wh6 h LEU 78 Ca -0.00 -0.04 0.28 0.00 0.09 0.00 0.00 57.88 58.21 1wh6 h LEU 78 Cb 0.02 0.07 -0.07 0.00 0.09 0.00 0.00 40.66 40.77 1wh6 h LEU 78 CO 0.00 -0.14 0.71 -0.25 0.09 0.00 0.00 178.44 178.85 1wh6 h TRP 79 N -0.41 0.41 -0.44 1.13 7.01 -0.85 0.47 115.95 123.28 1wh6 h TRP 79 Ca -0.03 0.01 0.06 0.00 2.11 0.00 0.00 58.89 61.04 1wh6 h TRP 79 Cb 0.31 -0.12 -0.05 0.00 -2.10 0.00 0.00 29.16 27.20 1wh6 h TRP 79 CO -0.04 0.04 0.13 -0.07 -2.79 0.00 0.00 178.44 175.71 1wh6 h LEU 80 N 0.25 0.11 0.00 0.65 3.38 -1.39 -2.72 115.31 115.60 1wh6 h LEU 80 Ca 0.57 0.06 -0.23 0.00 0.09 0.00 0.00 57.88 58.36 1wh6 h LEU 80 Cb 1.72 0.06 -0.03 0.00 0.09 0.00 0.00 40.66 42.49 1wh6 h LEU 80 CO -0.19 0.10 -1.62 -0.24 0.09 0.00 0.00 178.44 176.58 1wh6 n SER 81 N -5.04 1.92 0.27 -0.43 2.88 -0.33 -4.74 113.62 108.15 1wh6 n SER 81 Ca 0.03 0.39 0.13 0.00 -1.33 0.00 0.00 58.87 58.09 1wh6 n SER 81 Cb 0.18 -0.83 0.75 0.00 -0.75 0.00 0.00 64.21 63.56 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 -0.20 -3.46 3.58 -0.25 -3.46 116.42 111.63 1wh6 h ASP 82 Ca -0.35 0.00 -0.04 0.00 0.42 0.00 0.00 57.03 57.06 1wh6 h ASP 82 Cb 1.24 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.28 1wh6 h ASP 82 CO -0.21 0.10 -0.03 1.67 -2.88 0.00 0.00 179.24 177.88 1wh6 n GLN 83 N -3.68 -1.90 -3.48 0.28 7.27 -1.02 -3.62 117.38 111.23 1wh6 n GLN 83 Ca -0.02 0.36 -0.21 0.00 0.07 0.00 0.00 57.00 57.19 1wh6 n GLN 83 Cb 0.21 -4.12 0.00 0.00 2.41 0.00 0.00 30.24 28.74 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 -0.26 -1.49 -4.08 1.69 4.32 -1.26 -4.96 117.00 110.95 1wh6 n LEU 84 Ca -0.02 -0.71 -0.35 0.00 -0.02 0.00 0.00 56.01 54.92 1wh6 n LEU 84 Cb 0.31 -1.27 -0.12 0.00 -1.62 0.00 0.00 43.42 40.72 1wh6 n LEU 84 CO 0.03 0.29 -0.20 -0.83 -1.22 0.00 0.00 177.39 175.46 1wh6 s GLY 85 N -2.59 2.03 0.00 -0.72 0.00 -1.24 -4.90 107.32 99.91 1wh6 s GLY 85 Ca 0.04 -2.62 0.00 0.00 0.00 0.00 0.00 44.72 42.14 1wh6 s GLY 85 CO 0.72 1.01 0.00 -1.06 0.00 0.00 0.00 173.10 173.77 1wh6 n GLN 86 N 4.36 0.00 -3.83 2.90 6.02 -1.26 -5.17 117.38 120.40 1wh6 n GLN 86 Ca 0.01 0.00 -0.07 0.00 -0.01 0.00 0.00 57.00 56.92 1wh6 n GLN 86 Cb 0.41 0.00 0.02 0.00 1.02 0.00 0.00 30.24 31.69 1wh6 n GLN 86 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wh6 s ALA 87 N -2.00 -1.01 0.07 -1.58 0.00 -1.26 -5.17 121.76 110.82 1wh6 s ALA 87 Ca 0.00 -0.58 0.02 0.00 0.00 0.00 0.00 51.96 51.39 1wh6 s ALA 87 Cb 0.00 0.71 -0.04 0.00 0.00 0.00 0.00 23.12 23.79 1wh6 s ALA 87 CO 0.00 -1.01 -0.06 0.54 0.00 0.00 0.00 175.76 175.22 1wh6 s VAL 88 N -2.49 0.58 0.00 0.00 0.11 -1.26 -4.97 120.40 112.37 1wh6 s VAL 88 Ca 0.16 -1.60 0.00 0.00 -2.93 0.00 0.00 61.98 57.61 1wh6 s VAL 88 Cb -0.05 -1.26 0.00 0.00 -1.53 0.00 0.00 36.38 33.55 1wh6 s VAL 88 CO 0.09 -0.71 0.00 0.61 -3.33 0.00 0.00 175.10 171.76 1wh6 n GLY 89 N 0.53 0.59 3.64 6.54 0.00 -1.26 -4.99 105.19 110.25 1wh6 n GLY 89 Ca -0.16 -0.71 -0.12 0.00 0.00 0.00 0.00 46.02 45.03 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 0.00 2.03 -0.41 1.61 -0.21 -1.26 -5.13 119.66 116.29 1wh6 s GLN 90 Ca 0.00 -1.57 0.02 0.00 0.02 0.00 0.00 55.36 53.82 1wh6 s GLN 90 Cb 0.00 0.53 0.13 0.00 1.00 0.00 0.00 33.01 34.67 1wh6 s GLN 90 CO 0.00 -0.89 0.22 -0.65 -2.12 0.00 0.00 175.29 171.84 1wh6 s GLN 91 N -2.82 1.12 -1.06 2.91 1.11 -1.26 -5.07 119.66 114.60 1wh6 s GLN 91 Ca 0.23 -1.81 -0.23 0.00 0.01 0.00 0.00 55.36 53.56 1wh6 s GLN 91 Cb -0.03 -2.16 -0.02 0.00 -1.01 0.00 0.00 33.01 29.80 1wh6 s GLN 91 CO 0.16 -1.15 1.79 -1.25 0.01 0.00 0.00 175.29 174.85 1wh6 s PRO 92 N 0.59 3.02 4.16 2.91 0.04 -1.26 -4.87 135.00 139.59 1wh6 s PRO 92 Ca 0.17 -0.97 0.00 0.00 0.04 0.00 0.00 61.00 60.24 1wh6 s PRO 92 Cb -0.24 -5.25 0.00 0.00 0.04 0.00 0.00 34.50 29.05 1wh6 s PRO 92 CO -0.02 -3.07 0.00 0.41 0.04 0.00 0.00 177.00 174.36 1wh6 n GLY 93 N 6.38 1.09 2.60 0.56 0.00 -1.26 -4.43 105.19 110.14 1wh6 n GLY 93 Ca 0.41 -0.66 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.83 1.39 -0.30 4.61 0.00 -1.26 -5.04 121.76 119.32 1wh6 s ALA 94 Ca 0.00 -1.95 -0.09 0.00 0.00 0.00 0.00 51.96 49.91 1wh6 s ALA 94 Cb 0.00 -1.67 0.17 0.00 0.00 0.00 0.00 23.12 21.62 1wh6 s ALA 94 CO 0.00 -1.95 0.83 -1.12 0.00 0.00 0.00 175.76 173.52 1wh6 s SER 95 N 1.09 -0.89 -0.61 0.00 0.01 -1.26 -5.02 113.70 107.01 1wh6 s SER 95 Ca 0.15 0.82 -0.22 0.00 1.31 0.00 0.00 55.95 58.01 1wh6 s SER 95 Cb -0.21 1.85 0.03 0.00 0.21 0.00 0.00 66.02 67.90 1wh6 s SER 95 CO -0.09 -0.17 0.64 -1.20 0.41 0.00 0.00 173.24 172.83 1wh6 n SER 96 N 5.32 -5.28 -4.53 2.44 7.64 -1.26 -4.96 113.62 112.98 1wh6 n SER 96 Ca -0.07 -0.49 -0.28 0.00 1.01 0.00 0.00 58.87 59.04 1wh6 n SER 96 Cb 0.52 -1.75 0.23 0.00 -1.01 0.00 0.00 64.21 62.20 1wh6 n SER 96 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wh6 s GLY 97 N -2.14 1.55 -0.06 0.23 0.00 -1.26 -4.91 107.32 100.73 1wh6 s GLY 97 Ca 0.22 -0.17 -0.30 0.00 0.00 0.00 0.00 44.72 44.47 1wh6 s GLY 97 CO 0.88 0.52 1.81 2.56 0.00 0.00 0.00 173.10 178.87 1wh6 s PRO 98 N -4.58 4.03 0.00 2.90 0.04 -1.26 -3.85 135.00 132.28 1wh6 s PRO 98 Ca 0.68 2.26 0.00 0.00 0.04 0.00 0.00 61.00 63.97 1wh6 s PRO 98 Cb -0.23 -4.09 0.00 0.00 0.04 0.00 0.00 34.50 30.22 1wh6 s PRO 98 CO 0.63 -1.05 0.00 0.45 0.04 0.00 0.00 177.00 177.07 1wh6 n SER 99 N 7.84 0.00 -4.04 6.66 2.88 -1.26 -4.87 113.62 120.83 1wh6 n SER 99 Ca 0.19 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.42 1wh6 n SER 99 Cb 0.43 -0.04 -0.15 0.00 -0.75 0.00 0.00 64.21 63.69 1wh6 n SER 99 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wh6 s SER 100 N -0.24 3.96 0.00 -3.46 1.04 -1.25 -5.25 113.70 108.49 1wh6 s SER 100 Ca 0.00 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.28 1wh6 s SER 100 Cb 0.00 -1.42 0.00 0.00 0.10 0.00 0.00 66.02 64.70 1wh6 s SER 100 CO 0.00 -0.16 0.48 0.61 0.98 0.00 0.00 173.24 175.15