#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh4 s VAL 4 N 0.00 0.63 0.27 3.15 0.11 -1.25 -3.52 120.40 119.78 2wh4 s VAL 4 Ca 0.00 -0.29 -0.31 0.00 -2.93 0.00 0.00 61.98 58.45 2wh4 s VAL 4 Cb 0.00 -0.57 -0.12 0.00 -1.53 0.00 0.00 36.38 34.17 2wh4 s VAL 4 CO 0.00 0.20 1.65 0.00 -3.33 0.00 0.00 175.10 173.62 2wh4 h GLU 6 N 5.52 0.39 0.00 0.00 5.08 -1.87 -0.82 114.58 122.89 2wh4 h GLU 6 Ca -0.46 -0.54 -0.10 0.00 -1.00 0.00 0.00 59.36 57.26 2wh4 h GLU 6 Cb 1.21 0.18 -0.02 0.00 0.50 0.00 0.00 28.75 30.63 2wh4 h GLU 6 CO 0.85 1.21 -0.58 0.82 -1.00 0.00 0.00 179.01 180.32 2wh4 h ILE 7 N 0.17 1.28 -0.02 3.13 2.04 -1.92 -3.39 117.51 118.80 2wh4 h ILE 7 Ca -0.13 -2.18 0.00 0.00 1.00 0.00 0.00 64.86 63.55 2wh4 h ILE 7 Cb 1.82 2.64 0.00 0.00 -0.74 0.00 0.00 36.82 40.54 2wh4 h ILE 7 CO 0.20 0.43 -0.25 -1.54 0.00 0.00 0.00 178.15 177.00 2wh4 n SER 8 N -4.54 2.16 -2.45 1.72 3.41 -1.26 -4.98 113.62 107.68 2wh4 n SER 8 Ca -0.19 -1.59 -0.21 0.00 -0.26 0.00 0.00 58.87 56.62 2wh4 n SER 8 Cb 0.54 0.23 -0.01 0.00 -0.26 0.00 0.00 64.21 64.72 2wh4 n SER 8 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wh4 n GLY 9 N 1.36 -0.50 3.71 5.00 0.00 -0.31 -4.93 105.19 109.52 2wh4 n GLY 9 Ca 0.12 0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 2wh4 n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 s LYS 10 N -5.11 4.57 0.30 1.61 1.02 -1.25 -4.62 119.74 116.25 2wh4 s LYS 10 Ca 0.03 1.38 0.05 0.00 0.02 0.00 0.00 55.97 57.44 2wh4 s LYS 10 Cb -0.01 -3.45 -0.06 0.00 -0.52 0.00 0.00 37.83 33.79 2wh4 s LYS 10 CO 0.04 -0.00 0.01 -0.98 -0.92 0.00 0.00 175.35 173.49 2wh4 s ARG 11 N 0.84 1.58 0.33 1.68 1.70 -1.26 0.70 118.95 124.52 2wh4 s ARG 11 Ca 0.50 -1.84 -0.29 0.00 -0.47 0.00 0.00 55.73 53.63 2wh4 s ARG 11 Cb -0.21 -0.96 -0.10 0.00 -0.57 0.00 0.00 34.95 33.11 2wh4 s ARG 11 CO 0.27 -0.09 1.27 -1.25 -1.08 0.00 0.00 175.30 174.42 2wh4 s PRO 12 N -3.82 4.39 0.45 3.89 0.04 -1.23 -4.62 135.00 134.10 2wh4 s PRO 12 Ca 0.33 2.13 0.07 0.00 0.04 0.00 0.00 61.00 63.57 2wh4 s PRO 12 Cb 0.07 -3.08 -0.01 0.00 0.04 0.00 0.00 34.50 31.52 2wh4 s PRO 12 CO 0.13 -0.12 0.33 0.96 0.04 0.00 0.00 177.00 178.34 2wh4 s ILE 13 N -1.15 2.31 -0.10 0.56 -4.36 -0.96 -4.92 121.20 112.57 2wh4 s ILE 13 Ca 0.48 -1.47 -0.01 0.00 -0.26 0.00 0.00 60.65 59.39 2wh4 s ILE 13 Cb -0.38 -2.78 -0.03 0.00 1.25 0.00 0.00 42.46 40.52 2wh4 s ILE 13 CO 0.50 0.00 -0.06 -0.69 0.24 0.00 0.00 174.94 174.93 2wh4 s VAL 14 N -2.58 3.70 0.00 8.37 1.01 -1.26 -1.59 120.40 128.05 2wh4 s VAL 14 Ca 0.43 -0.45 0.00 0.00 0.00 0.00 0.00 61.98 61.95 2wh4 s VAL 14 Cb -0.01 -2.56 0.00 0.00 0.00 0.00 0.00 36.38 33.81 2wh4 s VAL 14 CO 0.25 0.56 0.00 0.00 0.00 0.00 0.00 175.10 175.90 2wh4 n ALA 15 N 2.81 0.00 -3.79 5.51 0.00 0.23 -4.95 120.51 120.31 2wh4 n ALA 15 Ca -0.18 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.02 2wh4 n ALA 15 Cb 0.53 0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.80 2wh4 n ALA 15 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 2wh4 s ASN 16 N 0.12 1.75 -0.36 0.00 0.01 -1.26 -2.77 114.94 112.43 2wh4 s ASN 16 Ca 0.00 -0.16 -0.29 0.00 -0.71 0.00 0.00 52.86 51.70 2wh4 s ASN 16 Cb 0.00 -0.51 0.01 0.00 0.41 0.00 0.00 41.25 41.15 2wh4 s ASN 16 CO 0.00 -0.19 1.35 -0.55 -1.51 0.00 0.00 177.10 176.20 2wh4 s SER 17 N 1.92 6.52 -0.32 -1.22 0.15 -0.44 -4.87 113.70 115.44 2wh4 s SER 17 Ca 0.05 1.01 0.01 0.00 0.70 0.00 0.00 55.95 57.72 2wh4 s SER 17 Cb -0.13 -2.54 0.08 0.00 -1.71 0.00 0.00 66.02 61.73 2wh4 s SER 17 CO -0.06 -1.24 0.02 -0.63 1.20 0.00 0.00 173.24 172.53 2wh4 s ILE 18 N 4.85 2.57 0.05 6.45 1.01 -1.26 -1.75 121.20 133.12 2wh4 s ILE 18 Ca 0.58 -1.91 -0.30 0.00 0.00 0.00 0.00 60.65 59.02 2wh4 s ILE 18 Cb -0.15 -2.69 -0.04 0.00 0.01 0.00 0.00 42.46 39.59 2wh4 s ILE 18 CO 0.28 -0.36 0.97 -1.10 0.00 0.00 0.00 174.94 174.73 2wh4 s GLN 19 N 1.07 4.62 0.03 2.79 -1.52 0.74 -4.98 119.66 122.41 2wh4 s GLN 19 Ca 0.02 1.44 0.02 0.00 -1.95 0.00 0.00 55.36 54.88 2wh4 s GLN 19 Cb -0.20 -3.42 -0.02 0.00 -0.22 0.00 0.00 33.01 29.15 2wh4 s GLN 19 CO -0.05 0.07 -0.06 1.03 -0.25 0.00 0.00 175.29 176.03 2wh4 s ARG 20 N 0.53 0.45 0.34 2.91 0.52 -1.26 -0.34 118.95 122.11 2wh4 s ARG 20 Ca 0.50 -0.61 0.03 0.00 -0.52 0.00 0.00 55.73 55.13 2wh4 s ARG 20 Cb -0.22 -0.22 -0.05 0.00 0.52 0.00 0.00 34.95 34.98 2wh4 s ARG 20 CO 0.29 0.04 0.09 -0.98 0.02 0.00 0.00 175.30 174.75 2wh4 s ARG 21 N -1.27 1.71 0.00 3.54 1.70 -0.57 -4.91 118.95 119.15 2wh4 s ARG 21 Ca -0.09 -1.98 0.00 0.00 -0.47 0.00 0.00 55.73 53.19 2wh4 s ARG 21 Cb -0.08 -0.71 0.00 0.00 -0.57 0.00 0.00 34.95 33.59 2wh4 s ARG 21 CO 0.00 -0.30 0.00 0.41 -1.08 0.00 0.00 175.30 174.33 2wh4 n GLY 22 N -0.73 1.92 3.55 3.88 0.00 -1.26 0.22 105.19 112.77 2wh4 n GLY 22 Ca -0.03 -1.95 -0.38 0.00 0.00 0.00 0.00 46.02 43.66 2wh4 n GLY 22 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wh4 s LYS 23 N -2.58 3.78 0.18 1.61 2.20 -1.17 -4.79 119.74 118.97 2wh4 s LYS 23 Ca 0.00 -0.43 -0.25 0.00 -0.36 0.00 0.00 55.97 54.93 2wh4 s LYS 23 Cb 0.00 -3.64 -0.15 0.00 -1.51 0.00 0.00 37.83 32.52 2wh4 s LYS 23 CO 0.00 -0.25 0.46 0.00 -0.36 0.00 0.00 175.35 175.20 2wh4 n ALA 24 N 5.05 -2.67 -0.05 3.13 0.00 -1.26 -3.58 120.51 121.13 2wh4 n ALA 24 Ca -0.14 0.39 0.08 0.00 0.00 0.00 0.00 53.44 53.77 2wh4 n ALA 24 Cb 0.51 -1.43 0.46 0.00 0.00 0.00 0.00 19.45 19.00 2wh4 n ALA 24 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2wh4 h LYS 25 N 0.88 0.47 0.06 0.00 3.64 -1.85 0.23 116.57 120.00 2wh4 h LYS 25 Ca -0.25 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.10 2wh4 h LYS 25 Cb 1.28 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 2wh4 h LYS 25 CO 0.51 0.31 -0.03 0.07 -2.27 0.00 0.00 179.45 178.04 2wh4 h ARG 26 N 0.48 -0.07 0.13 1.90 0.11 -1.93 -3.35 114.38 111.65 2wh4 h ARG 26 Ca 0.22 0.01 -0.01 0.00 0.10 0.00 0.00 59.98 60.30 2wh4 h ARG 26 Cb 0.27 0.02 0.00 0.00 1.11 0.00 0.00 29.97 31.37 2wh4 h ARG 26 CO -0.06 0.36 -0.06 0.93 0.10 0.00 0.00 179.97 181.23 2wh4 h GLU 27 N -0.53 -0.17 0.00 0.08 5.08 -1.81 -3.47 114.58 113.77 2wh4 h GLU 27 Ca -0.01 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2wh4 h GLU 27 Cb 0.46 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.75 2wh4 h GLU 27 CO 0.01 0.29 0.00 0.41 -1.00 0.00 0.00 179.01 178.72 2wh4 n GLY 28 N 0.43 1.23 0.00 -3.84 0.00 0.79 -5.03 105.19 98.78 2wh4 n GLY 28 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 2wh4 n GLY 28 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wh4 n GLY 29 N 4.99 2.55 4.66 -0.02 0.00 -1.19 -4.73 105.19 111.44 2wh4 n GLY 29 Ca 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 46.02 44.97 2wh4 n GLY 29 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2wh4 n VAL 30 N 0.00 0.00 0.00 1.61 0.24 -1.26 -4.37 118.33 114.55 2wh4 n VAL 30 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 2wh4 n VAL 30 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 2wh4 n VAL 30 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2wh4 n GLY 31 N 0.00 1.51 3.57 7.63 0.00 -1.23 -4.93 105.19 111.73 2wh4 n GLY 31 Ca 0.00 -2.04 -0.34 0.00 0.00 0.00 0.00 46.02 43.64 2wh4 n GLY 31 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wh4 s LYS 32 N -1.27 2.76 -0.10 1.61 2.20 -1.26 -3.03 119.74 120.65 2wh4 s LYS 32 Ca 0.00 -0.56 0.02 0.00 -0.36 0.00 0.00 55.97 55.07 2wh4 s LYS 32 Cb 0.00 -2.58 0.01 0.00 -1.51 0.00 0.00 37.83 33.75 2wh4 s LYS 32 CO 0.00 0.64 -0.17 0.15 -0.36 0.00 0.00 175.35 175.62 2wh4 s LYS 33 N -0.75 2.31 -0.52 4.03 1.02 0.13 -4.93 119.74 121.03 2wh4 s LYS 33 Ca 0.11 -0.61 -0.28 0.00 0.02 0.00 0.00 55.97 55.22 2wh4 s LYS 33 Cb -0.11 -1.89 -0.00 0.00 -0.52 0.00 0.00 37.83 35.31 2wh4 s LYS 33 CO 0.01 0.01 1.62 0.99 -0.92 0.00 0.00 175.35 177.06 2wh4 s THR 34 N 0.77 3.61 -0.24 2.17 2.01 -1.26 -1.52 115.64 121.19 2wh4 s THR 34 Ca -0.11 0.52 0.23 0.00 0.31 0.00 0.00 61.69 62.64 2wh4 s THR 34 Cb -0.16 -4.12 0.28 0.00 0.01 0.00 0.00 72.50 68.50 2wh4 s THR 34 CO 0.02 -0.92 1.65 0.00 -0.69 0.00 0.00 174.62 174.68 2wh4 h THR 35 N 6.61 0.25 -1.22 -0.82 1.03 -1.04 -3.47 112.91 114.25 2wh4 h THR 35 Ca -0.28 -1.21 0.17 0.00 -0.01 0.00 0.00 66.41 65.08 2wh4 h THR 35 Cb 1.13 2.00 -0.29 0.00 -1.07 0.00 0.00 68.15 69.92 2wh4 h THR 35 CO 1.15 0.13 0.79 -0.83 -0.01 0.00 0.00 175.52 176.76 2wh4 s GLY 36 N -4.27 0.10 -0.01 2.99 0.00 -1.20 -4.98 107.32 99.95 2wh4 s GLY 36 Ca 0.05 2.94 0.02 0.00 0.00 0.00 0.00 44.72 47.73 2wh4 s GLY 36 CO 0.66 1.50 -0.07 -0.42 0.00 0.00 0.00 173.10 174.78 2wh4 s ILE 37 N -0.47 0.61 -0.20 0.90 1.01 -1.26 -0.19 121.20 121.59 2wh4 s ILE 37 Ca 0.06 -0.30 -0.17 0.00 0.00 0.00 0.00 60.65 60.24 2wh4 s ILE 37 Cb -0.03 -0.53 0.06 0.00 0.01 0.00 0.00 42.46 41.97 2wh4 s ILE 37 CO -0.09 0.18 0.53 -0.94 0.00 0.00 0.00 174.94 174.62 2wh4 s SER 38 N 0.01 -0.59 0.39 3.58 1.04 -0.72 -4.96 113.70 112.45 2wh4 s SER 38 Ca 0.00 1.09 -0.27 0.00 0.48 0.00 0.00 55.95 57.25 2wh4 s SER 38 Cb -0.05 1.07 -0.11 0.00 0.10 0.00 0.00 66.02 67.03 2wh4 s SER 38 CO -0.00 -0.19 1.39 0.29 0.98 0.00 0.00 173.24 175.71 2wh4 n LYS 39 N 3.17 2.34 -3.80 4.02 4.01 -1.26 -1.33 118.16 125.31 2wh4 n LYS 39 Ca -0.16 0.82 -0.09 0.00 -0.51 0.00 0.00 58.31 58.38 2wh4 n LYS 39 Cb 0.56 -2.52 -0.03 0.00 -0.51 0.00 0.00 35.03 32.53 2wh4 n LYS 39 CO 0.00 0.00 0.00 -0.98 -1.11 0.00 0.00 177.40 175.31 2wh4 s ARG 40 N -2.11 1.52 0.15 1.97 1.70 -1.12 -4.85 118.95 116.21 2wh4 s ARG 40 Ca 0.56 -0.94 0.07 0.00 -0.47 0.00 0.00 55.73 54.95 2wh4 s ARG 40 Cb -0.50 0.54 -0.04 0.00 -0.57 0.00 0.00 34.95 34.38 2wh4 s ARG 40 CO 0.62 -0.66 -0.04 1.03 -1.08 0.00 0.00 175.30 175.16 2wh4 s ARG 41 N -3.90 2.29 -0.18 3.89 0.52 -1.26 -0.60 118.95 119.71 2wh4 s ARG 41 Ca 0.11 -1.10 0.01 0.00 -0.52 0.00 0.00 55.73 54.24 2wh4 s ARG 41 Cb -0.02 -2.32 0.03 0.00 0.52 0.00 0.00 34.95 33.15 2wh4 s ARG 41 CO 0.01 0.47 -0.17 -0.65 0.02 0.00 0.00 175.30 174.98 2wh4 s GLN 42 N -2.71 2.71 -0.07 3.54 -0.21 -0.62 -4.86 119.66 117.43 2wh4 s GLN 42 Ca 0.25 -0.82 -0.11 0.00 0.02 0.00 0.00 55.36 54.71 2wh4 s GLN 42 Cb -0.10 -2.48 -0.05 0.00 1.00 0.00 0.00 33.01 31.38 2wh4 s GLN 42 CO 0.17 -0.26 0.28 0.71 -2.12 0.00 0.00 175.29 174.07 2wh4 s TYR 43 N 1.32 3.64 0.12 0.91 4.12 -1.26 -2.26 117.35 123.95 2wh4 s TYR 43 Ca 0.03 0.75 -0.31 0.00 0.02 0.00 0.00 57.07 57.57 2wh4 s TYR 43 Cb -0.14 -2.14 -0.08 0.00 -1.52 0.00 0.00 41.96 38.08 2wh4 s TYR 43 CO -0.11 0.64 1.33 -1.25 0.02 0.00 0.00 175.55 176.18 2wh4 s PRO 44 N -0.89 4.36 -0.78 -1.71 0.04 -1.26 -4.81 135.00 129.95 2wh4 s PRO 44 Ca 0.19 2.01 -0.23 0.00 0.04 0.00 0.00 61.00 63.01 2wh4 s PRO 44 Cb -0.14 -3.26 -0.22 0.00 0.04 0.00 0.00 34.50 30.92 2wh4 s PRO 44 CO 0.08 -0.36 1.86 -1.71 0.04 0.00 0.00 177.00 176.91 2wh4 n ASN 45 N 3.68 0.77 -4.49 6.66 4.05 -1.26 -4.86 115.26 119.80 2wh4 n ASN 45 Ca 0.10 -2.29 -0.36 0.00 0.45 0.00 0.00 54.58 52.48 2wh4 n ASN 45 Cb 0.43 -1.39 -0.12 0.00 1.23 0.00 0.00 39.78 39.93 2wh4 n ASN 45 CO 0.00 0.00 0.00 -1.48 -3.05 0.00 0.00 177.26 172.73 2wh4 s LEU 46 N 12.58 3.49 0.00 1.20 2.34 -1.26 0.11 118.68 137.13 2wh4 s LEU 46 Ca 0.67 -0.13 0.04 0.00 0.06 0.00 0.00 54.13 54.76 2wh4 s LEU 46 Cb -0.02 -1.91 0.04 0.00 -0.56 0.00 0.00 46.19 43.74 2wh4 s LEU 46 CO 0.18 0.04 0.30 0.00 -1.06 0.00 0.00 176.35 175.81 2wh4 n GLN 47 N 4.41 0.95 -4.74 1.48 1.13 0.23 -4.81 117.38 116.03 2wh4 n GLN 47 Ca -0.16 -1.96 -0.33 0.00 -1.94 0.00 0.00 57.00 52.61 2wh4 n GLN 47 Cb 0.52 0.12 -0.15 0.00 0.11 0.00 0.00 30.24 30.83 2wh4 n GLN 47 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 2wh4 s LYS 48 N -3.38 3.21 -0.25 -1.09 1.02 -1.26 0.75 119.74 118.74 2wh4 s LYS 48 Ca 0.23 -0.77 -0.05 0.00 0.02 0.00 0.00 55.97 55.40 2wh4 s LYS 48 Cb -0.02 -2.55 -0.00 0.00 -0.52 0.00 0.00 37.83 34.74 2wh4 s LYS 48 CO 0.15 0.10 0.02 0.08 -0.92 0.00 0.00 175.35 174.77 2wh4 s VAL 49 N 0.60 3.71 -0.33 3.17 1.01 -0.73 -4.92 120.40 122.91 2wh4 s VAL 49 Ca -0.10 -0.54 -0.11 0.00 0.00 0.00 0.00 61.98 61.24 2wh4 s VAL 49 Cb -0.16 -2.79 -0.01 0.00 0.00 0.00 0.00 36.38 33.43 2wh4 s VAL 49 CO 0.03 0.28 0.19 -0.13 0.00 0.00 0.00 175.10 175.47 2wh4 s ARG 50 N 1.50 3.32 0.07 2.72 0.52 -1.26 -0.14 118.95 125.67 2wh4 s ARG 50 Ca 0.04 -0.75 0.06 0.00 -0.52 0.00 0.00 55.73 54.57 2wh4 s ARG 50 Cb -0.16 -3.66 -0.03 0.00 0.52 0.00 0.00 34.95 31.62 2wh4 s ARG 50 CO -0.00 -0.46 -0.16 0.54 0.02 0.00 0.00 175.30 175.24 2wh4 s VAL 51 N 1.64 1.23 0.00 3.52 0.11 0.56 -4.95 120.40 122.51 2wh4 s VAL 51 Ca 0.05 -1.29 0.00 0.00 -2.93 0.00 0.00 61.98 57.81 2wh4 s VAL 51 Cb -0.17 -1.15 0.00 0.00 -1.53 0.00 0.00 36.38 33.52 2wh4 s VAL 51 CO 0.08 -0.14 0.13 0.54 -3.33 0.00 0.00 175.10 172.38 2wh4 n ARG 52 N 1.38 0.00 -1.59 1.54 1.74 -1.26 0.04 116.66 118.50 2wh4 n ARG 52 Ca -0.20 0.03 0.00 0.00 -0.77 0.00 0.00 57.85 56.91 2wh4 n ARG 52 Cb 0.54 -0.66 0.00 0.00 -1.02 0.00 0.00 32.46 31.32 2wh4 n ARG 52 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 2wh4 n VAL 53 N -0.60 -5.25 -1.89 1.55 0.31 -1.26 -3.92 118.33 107.28 2wh4 n VAL 53 Ca 0.00 2.38 0.00 0.00 -0.01 0.00 0.00 64.34 66.71 2wh4 n VAL 53 Cb 0.00 -3.29 0.00 0.00 -0.91 0.00 0.00 33.84 29.64 2wh4 n VAL 53 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wh4 n ALA 54 N -0.95 0.00 0.37 3.52 0.00 -1.26 -3.21 120.51 118.98 2wh4 n ALA 54 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.54 2wh4 n ALA 54 Cb 0.02 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.32 2wh4 n ALA 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wh4 n GLY 55 N 0.00 -0.98 3.93 0.00 0.00 -1.26 -4.97 105.19 101.90 2wh4 n GLY 55 Ca 0.00 -0.54 -0.25 0.00 0.00 0.00 0.00 46.02 45.22 2wh4 n GLY 55 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2wh4 s GLN 56 N -3.30 3.50 0.39 1.61 -1.52 -1.20 -5.09 119.66 114.06 2wh4 s GLN 56 Ca -0.02 -0.10 -0.06 0.00 -1.95 0.00 0.00 55.36 53.23 2wh4 s GLN 56 Cb 0.15 -2.53 -0.05 0.00 -0.22 0.00 0.00 33.01 30.35 2wh4 s GLN 56 CO 0.88 -0.01 0.69 -2.00 -0.25 0.00 0.00 175.29 174.60 2wh4 s GLU 57 N -4.51 3.62 -0.10 2.91 2.12 -1.26 -4.14 118.70 117.35 2wh4 s GLU 57 Ca 0.43 0.15 -0.05 0.00 0.36 0.00 0.00 54.97 55.87 2wh4 s GLU 57 Cb -0.10 -2.49 0.05 0.00 0.26 0.00 0.00 34.13 31.85 2wh4 s GLU 57 CO 0.40 -0.00 0.23 0.42 -0.54 0.00 0.00 175.26 175.76 2wh4 s ILE 58 N -2.41 -0.14 0.17 -3.70 1.01 0.11 -4.95 121.20 111.28 2wh4 s ILE 58 Ca 0.47 0.20 0.03 0.00 0.00 0.00 0.00 60.65 61.35 2wh4 s ILE 58 Cb -0.10 -0.36 -0.03 0.00 0.01 0.00 0.00 42.46 41.97 2wh4 s ILE 58 CO 0.36 0.08 0.29 0.42 0.00 0.00 0.00 174.94 176.10 2wh4 s THR 59 N 1.59 5.27 -0.29 2.92 -4.23 -1.26 -0.33 115.64 119.32 2wh4 s THR 59 Ca -0.06 -0.77 -0.02 0.00 -1.18 0.00 0.00 61.69 59.66 2wh4 s THR 59 Cb -0.11 -3.75 0.12 0.00 1.34 0.00 0.00 72.50 70.11 2wh4 s THR 59 CO -0.08 -0.14 0.23 -0.36 -0.54 0.00 0.00 174.62 173.73 2wh4 s PHE 60 N -1.80 -0.13 -0.18 3.99 0.08 0.80 -4.95 117.98 115.78 2wh4 s PHE 60 Ca 0.34 -0.50 -0.29 0.00 0.12 0.00 0.00 56.93 56.60 2wh4 s PHE 60 Cb -0.11 -0.63 -0.03 0.00 -0.57 0.00 0.00 43.02 41.68 2wh4 s PHE 60 CO 0.28 -0.89 1.66 0.50 -0.10 0.00 0.00 175.22 176.68 2wh4 s ARG 61 N 2.19 3.83 0.03 0.44 3.52 -1.26 -1.78 118.95 125.92 2wh4 s ARG 61 Ca 0.10 1.80 0.00 0.00 -0.13 0.00 0.00 55.73 57.50 2wh4 s ARG 61 Cb -0.15 -4.05 -0.02 0.00 -1.56 0.00 0.00 34.95 29.17 2wh4 s ARG 61 CO -0.32 -1.25 -0.04 0.08 -0.81 0.00 0.00 175.30 172.96 2wh4 s VAL 62 N 5.15 0.21 -0.01 7.11 1.01 0.23 -2.82 120.40 131.29 2wh4 s VAL 62 Ca 0.74 -1.13 -0.30 0.00 0.00 0.00 0.00 61.98 61.29 2wh4 s VAL 62 Cb -0.27 -0.58 -0.06 0.00 0.00 0.00 0.00 36.38 35.47 2wh4 s VAL 62 CO 0.30 -0.58 1.47 0.00 0.00 0.00 0.00 175.10 176.29 2wh4 s ALA 63 N -1.96 3.61 0.54 5.51 0.00 -1.26 0.77 121.76 128.96 2wh4 s ALA 63 Ca -0.10 0.91 0.44 0.00 0.00 0.00 0.00 51.96 53.22 2wh4 s ALA 63 Cb -0.06 -3.64 1.52 0.00 0.00 0.00 0.00 23.12 20.94 2wh4 s ALA 63 CO -0.03 -1.05 1.45 0.00 0.00 0.00 0.00 175.76 176.14 2wh4 n ALA 64 N 5.80 1.67 0.40 0.00 0.00 0.12 0.10 120.51 128.60 2wh4 n ALA 64 Ca 0.14 0.58 -0.18 0.00 0.00 0.00 0.00 53.44 53.98 2wh4 n ALA 64 Cb 0.43 -1.00 -0.09 0.00 0.00 0.00 0.00 19.45 18.79 2wh4 n ALA 64 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2wh4 h SER 65 N 0.00 -0.85 -0.72 0.00 4.64 -1.88 -3.20 113.55 111.54 2wh4 h SER 65 Ca 0.83 0.01 -0.39 0.00 -0.47 0.00 0.00 61.79 61.76 2wh4 h SER 65 Cb 3.49 0.22 -0.15 0.00 -0.31 0.00 0.00 62.40 65.65 2wh4 h SER 65 CO -0.01 -0.54 0.27 1.41 -0.87 0.00 0.00 176.83 177.09 2wh4 n HIS 66 N -5.48 1.30 0.06 4.77 -0.00 0.12 -4.53 115.22 111.45 2wh4 n HIS 66 Ca -0.14 -1.85 -0.05 0.00 -0.00 0.00 0.00 57.72 55.68 2wh4 n HIS 66 Cb 0.41 -1.27 -0.02 0.00 -0.00 0.00 0.00 29.99 29.10 2wh4 n HIS 66 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 176.34 177.16 2wh4 h ILE 67 N 1.70 0.09 -0.93 1.59 2.04 -1.54 -3.34 117.51 117.12 2wh4 h ILE 67 Ca 0.32 -0.86 0.26 0.00 1.00 0.00 0.00 64.86 65.59 2wh4 h ILE 67 Cb 0.89 0.16 -0.16 0.00 -0.74 0.00 0.00 36.82 36.96 2wh4 h ILE 67 CO 0.73 0.03 0.14 1.55 0.00 0.00 0.00 178.15 180.59 2wh4 h PRO 68 N -1.06 0.08 0.00 2.37 0.13 -1.87 0.75 132.00 132.39 2wh4 h PRO 68 Ca -0.03 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 2wh4 h PRO 68 Cb 0.24 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 31.35 2wh4 h PRO 68 CO 0.04 0.05 0.40 1.17 -0.23 0.00 0.00 178.00 179.43 2wh4 n LYS 69 N -5.37 0.03 0.02 0.86 3.00 -1.25 0.16 118.16 115.61 2wh4 n LYS 69 Ca 0.23 0.37 -0.21 0.00 -0.00 0.00 0.00 58.31 58.70 2wh4 n LYS 69 Cb 0.76 -2.00 -0.14 0.00 0.00 0.00 0.00 35.03 33.64 2wh4 n LYS 69 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2wh4 h VAL 70 N 0.00 1.25 -0.16 3.15 2.07 0.35 -3.02 116.25 119.90 2wh4 h VAL 70 Ca 0.00 -2.45 -0.14 0.00 0.82 0.00 0.00 66.70 64.92 2wh4 h VAL 70 Cb 0.80 2.92 -0.01 0.00 -1.52 0.00 0.00 31.29 33.49 2wh4 h VAL 70 CO 0.00 0.70 -0.50 1.88 0.02 0.00 0.00 177.57 179.66 2wh4 h TYR 71 N -0.37 0.52 -0.87 1.57 -1.99 0.14 -1.36 116.97 114.62 2wh4 h TYR 71 Ca -0.23 -0.17 0.08 0.00 2.00 0.00 0.00 58.73 60.41 2wh4 h TYR 71 Cb 1.68 -0.10 -0.07 0.00 2.00 0.00 0.00 36.73 40.24 2wh4 h TYR 71 CO 0.16 0.84 0.53 1.49 -0.00 0.00 0.00 178.16 181.18 2wh4 h GLU 72 N 0.34 0.89 0.21 4.88 4.81 -0.88 0.46 114.58 125.28 2wh4 h GLU 72 Ca 0.01 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 2wh4 h GLU 72 Cb 1.00 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 30.18 2wh4 h GLU 72 CO 0.09 0.59 -0.10 -0.07 -0.73 0.00 0.00 179.01 178.79 2wh4 h LEU 73 N 0.92 -0.24 -0.90 1.64 3.38 -1.25 -1.19 115.31 117.67 2wh4 h LEU 73 Ca 0.40 0.01 0.19 0.00 0.09 0.00 0.00 57.88 58.57 2wh4 h LEU 73 Cb 0.28 0.06 -0.17 0.00 0.09 0.00 0.00 40.66 40.92 2wh4 h LEU 73 CO -0.21 -0.15 -0.16 0.58 0.09 0.00 0.00 178.44 178.59 2wh4 h VAL 74 N -0.33 0.11 -0.24 1.22 2.07 -1.06 1.19 116.25 119.20 2wh4 h VAL 74 Ca -0.03 -0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.54 2wh4 h VAL 74 Cb 0.22 0.10 -0.05 0.00 -1.52 0.00 0.00 31.29 30.03 2wh4 h VAL 74 CO 0.05 0.00 -0.09 -0.08 0.02 0.00 0.00 177.57 177.47 2wh4 h GLU 75 N 0.01 -0.05 0.00 1.57 4.57 -0.06 -1.27 114.58 119.35 2wh4 h GLU 75 Ca 0.46 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.64 2wh4 h GLU 75 Cb 0.76 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.36 2wh4 h GLU 75 CO -0.90 -0.03 0.00 0.54 -1.18 0.00 0.00 179.01 177.43 2wh4 n ARG 76 N -5.26 0.14 0.00 1.92 1.74 0.19 -2.65 116.66 112.75 2wh4 n ARG 76 Ca -0.01 0.21 0.08 0.00 -0.77 0.00 0.00 57.85 57.36 2wh4 n ARG 76 Cb 0.18 -1.70 0.49 0.00 -1.02 0.00 0.00 32.46 30.41 2wh4 n ARG 76 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wh4 n ALA 77 N -1.67 2.52 -0.14 7.54 0.00 0.35 -3.25 120.51 125.86 2wh4 n ALA 77 Ca 0.05 -0.10 -0.11 0.00 0.00 0.00 0.00 53.44 53.28 2wh4 n ALA 77 Cb 0.33 -1.27 -0.01 0.00 0.00 0.00 0.00 19.45 18.50 2wh4 n ALA 77 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 2wh4 h LYS 78 N 0.00 0.81 -4.98 0.00 1.57 -1.49 -3.29 116.57 109.19 2wh4 h LYS 78 Ca 0.00 -0.32 -0.71 0.00 -1.87 0.00 0.00 60.65 57.76 2wh4 h LYS 78 Cb 0.00 -0.04 -0.10 0.00 0.08 0.00 0.00 32.23 32.17 2wh4 h LYS 78 CO 0.00 0.94 2.21 0.41 -0.57 0.00 0.00 179.45 182.43 2wh4 n GLY 79 N -0.18 3.37 3.65 3.86 0.00 -1.20 -4.81 105.19 109.88 2wh4 n GLY 79 Ca -0.01 -1.68 -0.01 0.00 0.00 0.00 0.00 46.02 44.32 2wh4 n GLY 79 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2wh4 s LEU 80 N 2.77 -0.04 -0.65 0.99 0.20 -1.24 -5.11 118.68 115.60 2wh4 s LEU 80 Ca 0.49 0.06 -0.25 0.00 0.69 0.00 0.00 54.13 55.12 2wh4 s LEU 80 Cb 0.05 1.06 0.04 0.00 -0.43 0.00 0.00 46.19 46.92 2wh4 s LEU 80 CO 0.02 -0.01 1.10 -0.54 -0.29 0.00 0.00 176.35 176.63 2wh4 s LYS 81 N 0.33 3.25 0.12 1.98 1.02 -1.26 -5.00 119.74 120.18 2wh4 s LYS 81 Ca 0.03 -0.34 0.10 0.00 0.02 0.00 0.00 55.97 55.78 2wh4 s LYS 81 Cb -0.04 -4.14 -0.04 0.00 -0.52 0.00 0.00 37.83 33.09 2wh4 s LYS 81 CO -0.14 -1.83 -0.24 -0.51 -0.92 0.00 0.00 175.35 171.70 2wh4 s LEU 82 N 4.74 2.41 0.00 3.17 1.43 -1.26 -5.10 118.68 124.07 2wh4 s LEU 82 Ca 0.32 -0.68 0.00 0.00 -1.03 0.00 0.00 54.13 52.73 2wh4 s LEU 82 Cb -0.11 -1.31 0.00 0.00 0.03 0.00 0.00 46.19 44.79 2wh4 s LEU 82 CO 0.16 0.19 0.00 -1.84 0.23 0.00 0.00 176.35 175.09 2wh4 n GLU 83 N 0.96 -1.69 -2.48 1.70 -0.00 -1.26 -4.93 120.64 112.94 2wh4 n GLU 83 Ca -0.17 0.00 -0.04 0.00 -0.00 0.00 0.00 57.16 56.95 2wh4 n GLU 83 Cb 0.53 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.97 2wh4 n GLU 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2wh4 n GLY 84 N -0.07 -2.25 3.24 -1.84 0.00 -1.26 -4.01 105.19 99.00 2wh4 n GLY 84 Ca 0.00 0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.70 2wh4 n GLY 84 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2wh4 n LEU 85 N -0.01 0.00 -3.32 0.99 4.77 -1.26 -4.78 117.00 113.39 2wh4 n LEU 85 Ca 0.06 0.00 -0.36 0.00 -0.03 0.00 0.00 56.01 55.68 2wh4 n LEU 85 Cb 0.21 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.30 2wh4 n LEU 85 CO 0.35 0.00 0.96 -1.20 -1.33 0.00 0.00 177.39 176.17 2wh4 n SER 86 N 0.70 6.30 0.43 -1.43 7.64 -1.26 -4.84 113.62 121.16 2wh4 n SER 86 Ca 0.00 -3.70 -0.20 0.00 1.01 0.00 0.00 58.87 55.99 2wh4 n SER 86 Cb 0.00 -0.93 -0.10 0.00 -1.01 0.00 0.00 64.21 62.17 2wh4 n SER 86 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 2wh4 h PRO 87 N 3.67 -1.14 0.34 1.43 0.13 -1.92 0.14 132.00 134.64 2wh4 h PRO 87 Ca 0.39 0.08 -0.02 0.00 -0.87 0.00 0.00 66.00 65.58 2wh4 h PRO 87 Cb 0.39 0.26 0.00 0.00 0.13 0.00 0.00 31.00 31.78 2wh4 h PRO 87 CO 1.06 -0.76 -0.16 -0.22 -0.23 0.00 0.00 178.00 177.69 2wh4 h LYS 88 N -1.18 -0.43 -0.89 0.86 3.11 -1.94 -3.04 116.57 113.05 2wh4 h LYS 88 Ca -0.11 0.03 0.23 0.00 -2.81 0.00 0.00 60.65 58.00 2wh4 h LYS 88 Cb 0.94 0.10 -0.13 0.00 -1.00 0.00 0.00 32.23 32.14 2wh4 h LYS 88 CO 0.12 -0.12 0.34 0.93 -2.81 0.00 0.00 179.45 177.91 2wh4 h GLU 89 N -0.95 0.31 -0.50 1.90 3.07 -1.92 0.28 114.58 116.77 2wh4 h GLU 89 Ca -0.05 -0.02 -0.08 0.00 -0.50 0.00 0.00 59.36 58.72 2wh4 h GLU 89 Cb 0.52 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 28.34 2wh4 h GLU 89 CO 0.08 0.20 -0.00 0.82 -1.40 0.00 0.00 179.01 178.71 2wh4 h ILE 90 N 0.31 1.25 0.11 3.13 1.08 -0.77 0.36 117.51 122.97 2wh4 h ILE 90 Ca 0.57 -1.03 -0.01 0.00 -0.39 0.00 0.00 64.86 64.00 2wh4 h ILE 90 Cb 1.12 0.87 0.00 0.00 -3.07 0.00 0.00 36.82 35.74 2wh4 h ILE 90 CO -0.58 0.37 -0.05 0.50 -0.69 0.00 0.00 178.15 177.69 2wh4 h LYS 91 N 0.78 -0.14 0.36 2.37 3.64 -0.42 0.52 116.57 123.68 2wh4 h LYS 91 Ca 0.15 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.53 2wh4 h LYS 91 Cb 0.47 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.30 2wh4 h LYS 91 CO 0.02 0.06 -0.45 -0.22 -2.27 0.00 0.00 179.45 176.58 2wh4 h LYS 92 N -0.31 -0.81 -0.68 1.90 1.63 -0.76 -0.18 116.57 117.37 2wh4 h LYS 92 Ca -0.01 0.05 0.20 0.00 -0.85 0.00 0.00 60.65 60.04 2wh4 h LYS 92 Cb 0.26 0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 32.04 2wh4 h LYS 92 CO 0.02 -0.54 0.53 0.93 -3.45 0.00 0.00 179.45 176.95 2wh4 h GLU 93 N -0.84 0.00 -1.19 1.90 4.39 -0.24 0.94 114.58 119.54 2wh4 h GLU 93 Ca -0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.66 2wh4 h GLU 93 Cb 0.75 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.40 2wh4 h GLU 93 CO -0.10 0.00 0.00 1.28 -1.16 0.00 0.00 179.01 179.03 2wh4 n LEU 94 N -4.13 1.73 -2.95 1.33 4.77 0.18 -4.72 117.00 113.21 2wh4 n LEU 94 Ca 0.13 -0.87 -0.16 0.00 -0.03 0.00 0.00 56.01 55.09 2wh4 n LEU 94 Cb 0.79 -0.34 -0.01 0.00 -2.33 0.00 0.00 43.42 41.54 2wh4 n LEU 94 CO 0.35 0.30 -0.08 -0.11 -1.33 0.00 0.00 177.39 176.52 2wh4 n LEU 95 N 0.56 -1.12 0.00 2.23 7.94 0.31 -4.98 117.00 121.94 2wh4 n LEU 95 Ca 0.00 -0.07 0.00 0.00 -1.11 0.00 0.00 56.01 54.83 2wh4 n LEU 95 Cb 0.30 -1.92 0.00 0.00 0.53 0.00 0.00 43.42 42.33 2wh4 n LEU 95 CO 0.00 0.03 0.00 2.29 -1.11 0.00 0.00 177.39 178.60