#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wx6 n SER 2 N 0.00 2.10 -3.91 1.61 7.64 -1.26 -4.98 113.62 114.82 1wx6 n SER 2 Ca 0.00 0.04 -0.32 0.00 1.01 0.00 0.00 58.87 59.59 1wx6 n SER 2 Cb 0.00 -0.37 -0.07 0.00 -1.01 0.00 0.00 64.21 62.76 1wx6 n SER 2 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1wx6 n SER 3 N -3.33 -1.10 -0.05 6.43 3.41 -1.26 -4.20 113.62 113.53 1wx6 n SER 3 Ca -0.32 -0.99 0.00 0.00 -0.26 0.00 0.00 58.87 57.30 1wx6 n SER 3 Cb 0.79 -1.26 0.00 0.00 -0.26 0.00 0.00 64.21 63.48 1wx6 n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wx6 n GLY 4 N -1.15 0.80 3.12 5.00 0.00 -1.26 -5.12 105.19 106.59 1wx6 n GLY 4 Ca 0.04 -1.18 -0.07 0.00 0.00 0.00 0.00 46.02 44.81 1wx6 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wx6 s SER 5 N -0.02 -0.17 0.16 1.61 1.04 -1.26 -5.16 113.70 109.90 1wx6 s SER 5 Ca 0.00 0.68 -0.02 0.00 0.48 0.00 0.00 55.95 57.09 1wx6 s SER 5 Cb 0.00 1.35 -0.03 0.00 0.10 0.00 0.00 66.02 67.44 1wx6 s SER 5 CO 0.00 -0.26 0.12 -0.94 0.98 0.00 0.00 173.24 173.14 1wx6 s SER 6 N 2.62 0.22 0.00 7.02 1.04 -1.26 -5.15 113.70 118.18 1wx6 s SER 6 Ca 0.06 -1.20 0.00 0.00 0.48 0.00 0.00 55.95 55.29 1wx6 s SER 6 Cb -0.14 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.33 1wx6 s SER 6 CO -0.15 -0.79 0.00 0.61 0.98 0.00 0.00 173.24 173.89 1wx6 n GLY 7 N -0.16 3.90 2.32 7.32 0.00 -1.26 -5.02 105.19 112.29 1wx6 n GLY 7 Ca -0.04 -0.46 -0.30 0.00 0.00 0.00 0.00 46.02 45.22 1wx6 n GLY 7 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1wx6 n LEU 8 N 0.00 6.22 -4.50 0.99 -0.00 -1.26 -4.97 117.00 113.47 1wx6 n LEU 8 Ca 0.00 -4.68 -0.43 0.00 -0.00 0.00 0.00 56.01 50.90 1wx6 n LEU 8 Cb 0.00 -0.68 -0.05 0.00 -0.00 0.00 0.00 43.42 42.69 1wx6 n LEU 8 CO 0.00 1.86 0.64 -0.44 -0.00 0.00 0.00 177.39 179.45 1wx6 s SER 9 N -2.63 6.31 0.12 1.45 0.01 -1.26 -4.92 113.70 112.78 1wx6 s SER 9 Ca 0.55 -0.50 -0.18 0.00 1.31 0.00 0.00 55.95 57.13 1wx6 s SER 9 Cb 0.45 -2.40 -0.04 0.00 0.21 0.00 0.00 66.02 64.24 1wx6 s SER 9 CO -0.08 -1.13 1.71 0.78 0.41 0.00 0.00 173.24 174.93 1wx6 h ASN 10 N 9.22 0.39 0.00 2.44 2.35 -2.07 -3.48 115.58 124.43 1wx6 h ASN 10 Ca -0.26 -0.10 0.00 0.00 -0.55 0.00 0.00 56.30 55.38 1wx6 h ASN 10 Cb 1.08 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 39.35 1wx6 h ASN 10 CO 1.05 0.38 0.00 0.61 -1.65 0.00 0.00 177.43 177.82 1wx6 n GLY 11 N -0.92 3.38 3.61 2.83 0.00 -1.26 -5.16 105.19 107.68 1wx6 n GLY 11 Ca -0.02 -0.95 -0.01 0.00 0.00 0.00 0.00 46.02 45.04 1wx6 n GLY 11 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wx6 s GLN 12 N -4.51 0.54 0.00 1.61 2.00 -1.26 -5.11 119.66 112.92 1wx6 s GLN 12 Ca 0.00 1.32 0.00 0.00 -2.00 0.00 0.00 55.36 54.68 1wx6 s GLN 12 Cb 0.00 0.74 0.00 0.00 0.80 0.00 0.00 33.01 34.55 1wx6 s GLN 12 CO 0.00 -0.18 0.00 0.41 -0.50 0.00 0.00 175.29 175.02 1wx6 n GLY 13 N 5.27 0.56 3.65 2.59 0.00 -1.26 -5.01 105.19 111.00 1wx6 n GLY 13 Ca -0.12 -1.39 -0.49 0.00 0.00 0.00 0.00 46.02 44.02 1wx6 n GLY 13 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wx6 n SER 14 N 0.00 2.75 -4.85 1.61 2.88 -1.26 -4.98 113.62 109.77 1wx6 n SER 14 Ca 0.00 1.07 -0.27 0.00 -1.33 0.00 0.00 58.87 58.34 1wx6 n SER 14 Cb 0.00 -1.34 -0.03 0.00 -0.75 0.00 0.00 64.21 62.09 1wx6 n SER 14 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1wx6 s ARG 15 N 1.52 2.25 -0.06 -1.46 1.04 -1.26 -5.07 118.95 115.91 1wx6 s ARG 15 Ca 0.84 -2.05 -0.30 0.00 -1.04 0.00 0.00 55.73 53.18 1wx6 s ARG 15 Cb -0.77 -1.99 -0.03 0.00 -2.04 0.00 0.00 34.95 30.12 1wx6 s ARG 15 CO 0.44 -0.48 1.12 0.08 -0.04 0.00 0.00 175.30 176.42 1wx6 s VAL 16 N -2.76 4.47 -0.16 4.99 1.01 -1.26 -4.42 120.40 122.27 1wx6 s VAL 16 Ca 0.30 1.77 -0.13 0.00 0.00 0.00 0.00 61.98 63.92 1wx6 s VAL 16 Cb -0.01 -4.14 -0.05 0.00 0.00 0.00 0.00 36.38 32.18 1wx6 s VAL 16 CO 0.18 0.02 -0.23 0.18 0.00 0.00 0.00 175.10 175.26 1wx6 n LEU 17 N 4.95 1.86 -3.69 3.92 4.77 0.46 -4.65 117.00 124.64 1wx6 n LEU 17 Ca 0.10 0.50 -0.14 0.00 -0.03 0.00 0.00 56.01 56.44 1wx6 n LEU 17 Cb 0.47 -0.83 -0.09 0.00 -2.33 0.00 0.00 43.42 40.65 1wx6 n LEU 17 CO 0.54 -0.32 0.19 -1.00 -1.33 0.00 0.00 177.39 175.47 1wx6 s HIS 18 N -2.50 -0.48 -0.26 -1.77 3.76 -1.25 -2.52 115.29 110.26 1wx6 s HIS 18 Ca -0.22 1.06 -0.22 0.00 -0.15 0.00 0.00 55.06 55.53 1wx6 s HIS 18 Cb 0.03 0.20 -0.01 0.00 1.11 0.00 0.00 32.58 33.92 1wx6 s HIS 18 CO 0.33 -0.35 0.71 0.08 -0.85 0.00 0.00 174.74 174.66 1wx6 s VAL 19 N -0.34 4.91 0.24 -0.90 1.01 -1.18 -1.25 120.40 122.89 1wx6 s VAL 19 Ca -0.05 1.26 0.11 0.00 0.00 0.00 0.00 61.98 63.29 1wx6 s VAL 19 Cb -0.03 -4.02 -0.05 0.00 0.00 0.00 0.00 36.38 32.28 1wx6 s VAL 19 CO 0.03 -0.05 -0.14 0.68 0.00 0.00 0.00 175.10 175.61 1wx6 s VAL 20 N 2.68 2.82 0.17 2.92 -7.23 -1.10 -0.85 120.40 119.81 1wx6 s VAL 20 Ca 0.30 -2.08 0.11 0.00 -1.81 0.00 0.00 61.98 58.50 1wx6 s VAL 20 Cb -0.15 -2.45 -0.04 0.00 0.56 0.00 0.00 36.38 34.30 1wx6 s VAL 20 CO 0.09 -0.28 -0.25 -1.58 -0.31 0.00 0.00 175.10 172.76 1wx6 s GLN 21 N -3.26 1.47 -0.34 4.82 0.74 -0.56 -1.80 119.66 120.72 1wx6 s GLN 21 Ca 0.28 -1.45 -0.16 0.00 0.05 0.00 0.00 55.36 54.08 1wx6 s GLN 21 Cb -0.07 -1.86 -0.01 0.00 1.10 0.00 0.00 33.01 32.18 1wx6 s GLN 21 CO 0.15 0.42 0.38 0.95 -0.55 0.00 0.00 175.29 176.64 1wx6 s THR 22 N -1.43 5.15 0.05 -0.34 -4.23 -0.23 -1.70 115.64 112.90 1wx6 s THR 22 Ca 0.18 0.07 -0.15 0.00 -1.18 0.00 0.00 61.69 60.61 1wx6 s THR 22 Cb -0.09 -3.84 -0.29 0.00 1.34 0.00 0.00 72.50 69.62 1wx6 s THR 22 CO 0.08 -0.11 1.10 -0.07 -0.54 0.00 0.00 174.62 175.08 1wx6 h LEU 23 N 8.79 0.87 -8.66 4.79 3.38 -1.76 0.12 115.31 122.84 1wx6 h LEU 23 Ca -0.29 -0.82 -0.63 0.00 0.09 0.00 0.00 57.88 56.23 1wx6 h LEU 23 Cb 1.14 -0.27 -0.25 0.00 0.09 0.00 0.00 40.66 41.37 1wx6 h LEU 23 CO 0.70 1.60 -0.86 -0.31 0.09 0.00 0.00 178.44 179.67 1wx6 s TYR 24 N -3.00 2.03 0.04 1.13 2.02 -1.25 -4.50 117.35 113.82 1wx6 s TYR 24 Ca -0.10 -0.39 -0.31 0.00 -0.37 0.00 0.00 57.07 55.91 1wx6 s TYR 24 Cb 0.05 -1.19 -0.06 0.00 -0.40 0.00 0.00 41.96 40.36 1wx6 s TYR 24 CO 0.93 0.14 1.42 -1.25 -1.57 0.00 0.00 175.55 175.21 1wx6 s PRO 25 N -1.36 4.29 -0.14 -1.71 0.04 -1.26 -4.63 135.00 130.23 1wx6 s PRO 25 Ca 0.09 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.16 1wx6 s PRO 25 Cb -0.09 -3.48 0.03 0.00 0.04 0.00 0.00 34.50 30.99 1wx6 s PRO 25 CO 0.03 -0.54 -0.11 0.12 0.04 0.00 0.00 177.00 176.53 1wx6 s PHE 26 N 2.02 1.93 -0.59 0.56 5.36 -1.23 -4.91 117.98 121.12 1wx6 s PHE 26 Ca 0.65 -1.08 0.04 0.00 -0.96 0.00 0.00 56.93 55.58 1wx6 s PHE 26 Cb -0.34 -1.46 0.15 0.00 -0.34 0.00 0.00 43.02 41.03 1wx6 s PHE 26 CO 0.28 -0.62 0.38 -1.12 -1.46 0.00 0.00 175.22 172.68 1wx6 s SER 27 N 1.56 4.23 1.14 6.13 0.01 -1.26 -2.22 113.70 123.28 1wx6 s SER 27 Ca 0.04 -3.40 -0.13 0.00 1.31 0.00 0.00 55.95 53.78 1wx6 s SER 27 Cb -0.13 -1.45 0.20 0.00 0.21 0.00 0.00 66.02 64.85 1wx6 s SER 27 CO -0.10 -0.16 0.45 -1.54 0.41 0.00 0.00 173.24 172.31 1wx6 n SER 28 N 2.56 -3.02 -0.00 2.44 3.41 -1.26 -4.99 113.62 112.76 1wx6 n SER 28 Ca 0.15 -0.46 0.00 0.00 -0.26 0.00 0.00 58.87 58.31 1wx6 n SER 28 Cb 0.35 -0.57 -0.02 0.00 -0.26 0.00 0.00 64.21 63.72 1wx6 n SER 28 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 1wx6 n VAL 29 N -4.42 0.05 -3.86 -3.33 0.31 -1.26 -5.02 118.33 100.80 1wx6 n VAL 29 Ca 0.07 -0.06 -0.21 0.00 -0.01 0.00 0.00 64.34 64.13 1wx6 n VAL 29 Cb 0.31 -0.08 -0.03 0.00 -0.91 0.00 0.00 33.84 33.14 1wx6 n VAL 29 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 1wx6 s THR 30 N -2.11 4.33 0.12 2.52 -1.32 -1.26 -5.03 115.64 112.89 1wx6 s THR 30 Ca -0.01 -1.20 -0.14 0.00 -1.21 0.00 0.00 61.69 59.13 1wx6 s THR 30 Cb 0.01 -3.46 -0.06 0.00 -1.51 0.00 0.00 72.50 67.48 1wx6 s THR 30 CO 0.08 -0.26 1.46 -0.08 -2.21 0.00 0.00 174.62 173.62 1wx6 h GLU 31 N 1.22 0.78 -0.97 7.08 4.22 -1.99 -3.22 114.58 121.70 1wx6 h GLU 31 Ca -0.48 -0.38 0.18 0.00 0.08 0.00 0.00 59.36 58.75 1wx6 h GLU 31 Cb 1.24 -0.00 -0.17 0.00 0.50 0.00 0.00 28.75 30.32 1wx6 h GLU 31 CO 0.58 1.01 -0.31 0.93 -2.18 0.00 0.00 179.01 179.05 1wx6 h GLU 32 N 0.56 -0.01 -7.38 1.92 4.39 -1.96 -3.40 114.58 108.71 1wx6 h GLU 32 Ca 0.06 0.00 -0.49 0.00 0.34 0.00 0.00 59.36 59.27 1wx6 h GLU 32 Cb 0.83 0.00 0.12 0.00 -0.10 0.00 0.00 28.75 29.59 1wx6 h GLU 32 CO 0.07 -0.00 0.33 -1.21 -1.16 0.00 0.00 179.01 177.03 1wx6 s GLU 33 N -6.12 2.12 0.06 2.33 2.02 -1.22 0.41 118.70 118.30 1wx6 s GLU 33 Ca -0.14 0.77 -0.05 0.00 0.02 0.00 0.00 54.97 55.57 1wx6 s GLU 33 Cb 0.24 -1.91 -0.05 0.00 0.10 0.00 0.00 34.13 32.51 1wx6 s GLU 33 CO 0.75 -1.63 0.29 -0.51 0.02 0.00 0.00 175.26 174.18 1wx6 s LEU 34 N -5.82 4.34 -0.21 1.80 1.43 -1.20 -4.53 118.68 114.49 1wx6 s LEU 34 Ca 0.61 0.52 -0.03 0.00 -1.03 0.00 0.00 54.13 54.20 1wx6 s LEU 34 Cb -0.15 -2.92 -0.00 0.00 0.03 0.00 0.00 46.19 43.15 1wx6 s LEU 34 CO 0.55 0.18 -0.08 0.20 0.23 0.00 0.00 176.35 177.43 1wx6 s ASN 35 N -2.07 4.05 0.23 2.29 -0.87 -1.26 -4.22 114.94 113.10 1wx6 s ASN 35 Ca 0.33 -0.48 -0.00 0.00 -1.57 0.00 0.00 52.86 51.14 1wx6 s ASN 35 Cb -0.13 -1.68 0.00 0.00 -0.02 0.00 0.00 41.25 39.42 1wx6 s ASN 35 CO 0.21 -0.02 0.31 2.22 -2.57 0.00 0.00 177.10 177.24 1wx6 n PHE 36 N 4.75 -1.04 -4.42 2.20 -1.74 -0.94 -4.96 117.46 111.31 1wx6 n PHE 36 Ca -0.19 -1.61 -0.19 0.00 -0.56 0.00 0.00 57.45 54.90 1wx6 n PHE 36 Cb 0.50 0.35 -0.04 0.00 1.52 0.00 0.00 39.48 41.81 1wx6 n PHE 36 CO 0.00 0.00 0.00 0.39 -0.56 0.00 0.00 176.76 176.59 1wx6 n GLU 37 N -0.39 1.03 -2.37 3.97 -0.58 -1.26 -3.47 120.64 117.57 1wx6 n GLU 37 Ca 0.01 -2.28 -0.42 0.00 -0.42 0.00 0.00 57.16 54.05 1wx6 n GLU 37 Cb 0.39 0.83 -0.03 0.00 -0.57 0.00 0.00 31.44 32.07 1wx6 n GLU 37 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1wx6 s LYS 38 N -3.09 4.39 -0.22 3.49 2.20 -1.26 -3.53 119.74 121.72 1wx6 s LYS 38 Ca 0.05 1.82 -0.01 0.00 -0.36 0.00 0.00 55.97 57.48 1wx6 s LYS 38 Cb 0.00 -3.38 0.00 0.00 -1.51 0.00 0.00 37.83 32.94 1wx6 s LYS 38 CO 0.03 -0.34 0.19 0.41 -0.36 0.00 0.00 175.35 175.28 1wx6 n GLY 39 N 3.32 0.48 3.44 5.54 0.00 0.03 -4.96 105.19 113.04 1wx6 n GLY 39 Ca 0.10 -0.44 -0.33 0.00 0.00 0.00 0.00 46.02 45.35 1wx6 n GLY 39 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1wx6 s GLU 40 N -4.66 2.91 0.21 1.61 -6.30 -1.23 -4.90 118.70 106.34 1wx6 s GLU 40 Ca 0.04 -0.67 -0.06 0.00 -2.50 0.00 0.00 54.97 51.78 1wx6 s GLU 40 Cb -0.02 -2.51 -0.06 0.00 0.00 0.00 0.00 34.13 31.54 1wx6 s GLU 40 CO 0.12 0.45 0.47 0.99 0.02 0.00 0.00 175.26 177.32 1wx6 s THR 41 N -0.27 5.07 0.26 -1.70 2.01 -1.26 -1.07 115.64 118.67 1wx6 s THR 41 Ca 0.02 0.13 -0.06 0.00 0.31 0.00 0.00 61.69 62.10 1wx6 s THR 41 Cb -0.13 -3.65 0.02 0.00 0.01 0.00 0.00 72.50 68.75 1wx6 s THR 41 CO 0.03 -0.09 0.44 0.23 -0.69 0.00 0.00 174.62 174.54 1wx6 n MET 42 N -0.27 0.64 -3.76 4.92 2.81 -0.74 -4.75 117.12 115.96 1wx6 n MET 42 Ca -0.02 -1.75 -0.16 0.00 -1.81 0.00 0.00 57.70 53.97 1wx6 n MET 42 Cb 0.53 1.90 -0.16 0.00 -0.71 0.00 0.00 33.22 34.78 1wx6 n MET 42 CO 0.00 0.00 0.00 -1.21 1.51 0.00 0.00 175.97 176.27 1wx6 s GLU 43 N -2.31 -0.04 -0.30 0.03 2.02 -1.26 -2.71 118.70 114.13 1wx6 s GLU 43 Ca 0.16 0.22 -0.29 0.00 0.02 0.00 0.00 54.97 55.08 1wx6 s GLU 43 Cb -0.02 -0.28 -0.01 0.00 0.10 0.00 0.00 34.13 33.92 1wx6 s GLU 43 CO 0.11 -0.19 1.58 0.08 0.02 0.00 0.00 175.26 176.86 1wx6 s VAL 44 N 1.22 3.74 -0.05 2.63 1.01 -0.38 -2.99 120.40 125.57 1wx6 s VAL 44 Ca -0.07 0.80 0.09 0.00 0.00 0.00 0.00 61.98 62.79 1wx6 s VAL 44 Cb -0.13 -3.85 -0.24 0.00 0.00 0.00 0.00 36.38 32.16 1wx6 s VAL 44 CO -0.03 -0.45 0.63 0.16 0.00 0.00 0.00 175.10 175.41 1wx6 h ILE 45 N 6.36 0.82 -2.62 2.22 3.07 -1.29 0.13 117.51 126.21 1wx6 h ILE 45 Ca -0.31 -2.65 0.08 0.00 1.55 0.00 0.00 64.86 63.52 1wx6 h ILE 45 Cb 1.14 2.44 -0.11 0.00 -0.27 0.00 0.00 36.82 40.02 1wx6 h ILE 45 CO 1.03 0.56 0.37 -0.70 -1.05 0.00 0.00 178.15 178.36 1wx6 s GLU 46 N -2.59 1.18 -0.12 0.16 -6.30 -1.03 -4.51 118.70 105.50 1wx6 s GLU 46 Ca -0.08 -0.53 -0.01 0.00 -2.50 0.00 0.00 54.97 51.85 1wx6 s GLU 46 Cb 0.08 0.48 0.03 0.00 0.00 0.00 0.00 34.13 34.73 1wx6 s GLU 46 CO 0.82 -0.53 -0.02 0.15 0.02 0.00 0.00 175.26 175.70 1wx6 s LYS 47 N -3.47 0.94 -0.91 4.30 1.02 -1.26 -0.90 119.74 119.47 1wx6 s LYS 47 Ca 0.06 -0.15 -0.24 0.00 0.02 0.00 0.00 55.97 55.65 1wx6 s LYS 47 Cb -0.02 -1.46 -0.05 0.00 -0.52 0.00 0.00 37.83 35.79 1wx6 s LYS 47 CO -0.05 -0.37 1.95 -1.25 -0.92 0.00 0.00 175.35 174.70 1wx6 s PRO 48 N 1.84 2.56 0.02 -1.68 0.04 -1.26 -4.87 135.00 131.64 1wx6 s PRO 48 Ca 0.03 -0.31 -0.03 0.00 0.04 0.00 0.00 61.00 60.73 1wx6 s PRO 48 Cb -0.14 -5.07 -0.01 0.00 0.04 0.00 0.00 34.50 29.33 1wx6 s PRO 48 CO -0.07 -3.39 0.76 0.39 0.04 0.00 0.00 177.00 174.73 1wx6 n GLU 49 N 8.84 -0.04 -0.30 4.56 -0.58 -1.26 0.16 120.64 132.03 1wx6 n GLU 49 Ca 0.40 0.76 0.27 0.00 -0.42 0.00 0.00 57.16 58.17 1wx6 n GLU 49 Cb 0.47 -1.13 0.49 0.00 -0.57 0.00 0.00 31.44 30.70 1wx6 n GLU 49 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1wx6 n ASN 50 N -3.00 0.25 -4.07 1.62 2.85 -1.26 -2.09 115.26 109.56 1wx6 n ASN 50 Ca 0.00 1.52 -0.35 0.00 -0.11 0.00 0.00 54.58 55.65 1wx6 n ASN 50 Cb 0.02 -0.71 -0.08 0.00 1.24 0.00 0.00 39.78 40.25 1wx6 n ASN 50 CO 0.00 0.00 0.00 -1.81 -2.11 0.00 0.00 177.26 173.34 1wx6 s ASP 51 N -4.64 5.64 0.43 1.20 1.11 0.43 -4.89 116.67 115.95 1wx6 s ASP 51 Ca -0.09 -3.58 0.21 0.00 0.18 0.00 0.00 52.55 49.28 1wx6 s ASP 51 Cb 0.30 -1.85 0.93 0.00 1.07 0.00 0.00 42.92 43.37 1wx6 s ASP 51 CO 0.71 -0.20 1.85 1.55 1.18 0.00 0.00 175.17 180.26 1wx6 h PRO 52 N 6.10 0.00 0.00 8.23 0.13 -1.34 -2.73 132.00 142.39 1wx6 h PRO 52 Ca 0.12 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.23 1wx6 h PRO 52 Cb 0.83 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.96 1wx6 h PRO 52 CO 0.80 0.28 -0.09 0.93 -0.23 0.00 0.00 178.00 179.69 1wx6 h GLU 53 N 0.00 0.00 -6.37 0.86 4.39 -1.89 -3.43 114.58 108.14 1wx6 h GLU 53 Ca -0.00 0.00 -0.67 0.00 0.34 0.00 0.00 59.36 59.03 1wx6 h GLU 53 Cb 0.70 0.00 -0.15 0.00 -0.10 0.00 0.00 28.75 29.19 1wx6 h GLU 53 CO 0.04 0.09 -0.70 -1.58 -1.16 0.00 0.00 179.01 175.70 1wx6 s TRP 54 N -3.70 2.88 0.06 4.33 0.52 -1.03 -2.84 118.94 119.15 1wx6 s TRP 54 Ca 0.01 -0.06 0.06 0.00 0.02 0.00 0.00 56.10 56.12 1wx6 s TRP 54 Cb 0.10 -1.55 -0.03 0.00 -1.15 0.00 0.00 33.47 30.84 1wx6 s TRP 54 CO 0.58 0.42 -0.17 -1.58 0.02 0.00 0.00 176.95 176.21 1wx6 s TRP 55 N -1.14 1.49 -0.36 -1.98 0.51 0.79 -4.29 118.94 113.96 1wx6 s TRP 55 Ca 0.20 -0.38 -0.17 0.00 -2.12 0.00 0.00 56.10 53.63 1wx6 s TRP 55 Cb -0.11 -0.87 -0.00 0.00 -0.81 0.00 0.00 33.47 31.68 1wx6 s TRP 55 CO 0.12 0.09 0.43 0.21 -0.51 0.00 0.00 176.95 177.29 1wx6 s LYS 56 N -1.37 3.48 0.34 4.98 2.20 -0.08 -0.30 119.74 128.99 1wx6 s LYS 56 Ca 0.04 -0.41 0.03 0.00 -0.36 0.00 0.00 55.97 55.27 1wx6 s LYS 56 Cb -0.09 -3.84 -0.04 0.00 -1.51 0.00 0.00 37.83 32.35 1wx6 s LYS 56 CO 0.02 -0.64 0.10 0.00 -0.36 0.00 0.00 175.35 174.47 1wx6 s LYS 58 N -3.85 2.07 0.79 0.00 2.20 -1.16 -2.80 119.74 116.98 1wx6 s LYS 58 Ca 0.33 -0.49 -0.09 0.00 -0.36 0.00 0.00 55.97 55.35 1wx6 s LYS 58 Cb 0.06 -1.85 0.10 0.00 -1.51 0.00 0.00 37.83 34.64 1wx6 s LYS 58 CO 0.15 -0.13 1.12 0.54 -0.36 0.00 0.00 175.35 176.67 1wx6 s ASN 59 N 1.21 4.30 0.24 1.43 6.03 -0.77 -4.09 114.94 123.29 1wx6 s ASN 59 Ca -0.02 0.39 0.15 0.00 -1.03 0.00 0.00 52.86 52.35 1wx6 s ASN 59 Cb -0.14 -0.84 0.83 0.00 -3.03 0.00 0.00 41.25 38.07 1wx6 s ASN 59 CO -0.05 -1.96 1.45 0.00 -2.03 0.00 0.00 177.10 174.51 1wx6 n ALA 60 N -3.20 0.98 1.95 3.54 0.00 -1.26 -0.46 120.51 122.06 1wx6 n ALA 60 Ca 0.10 0.14 0.13 0.00 0.00 0.00 0.00 53.44 53.82 1wx6 n ALA 60 Cb 0.60 -1.17 0.77 0.00 0.00 0.00 0.00 19.45 19.65 1wx6 n ALA 60 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1wx6 n ARG 61 N -2.04 1.06 -1.30 0.00 1.74 -1.26 -4.87 116.66 109.99 1wx6 n ARG 61 Ca -0.01 -0.09 -0.10 0.00 -0.77 0.00 0.00 57.85 56.88 1wx6 n ARG 61 Cb 0.06 -1.42 -0.04 0.00 -1.02 0.00 0.00 32.46 30.03 1wx6 n ARG 61 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wx6 n GLY 62 N 0.94 1.17 3.64 -0.13 0.00 0.39 -5.00 105.19 106.20 1wx6 n GLY 62 Ca 0.20 -0.43 -0.28 0.00 0.00 0.00 0.00 46.02 45.51 1wx6 n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wx6 s GLN 63 N -2.79 2.35 0.14 1.61 -1.52 -1.25 -4.94 119.66 113.26 1wx6 s GLN 63 Ca 0.00 -1.04 0.11 0.00 -1.95 0.00 0.00 55.36 52.47 1wx6 s GLN 63 Cb 0.00 -2.37 -0.04 0.00 -0.22 0.00 0.00 33.01 30.38 1wx6 s GLN 63 CO 0.00 0.48 -0.24 0.14 -0.25 0.00 0.00 175.29 175.42 1wx6 s VAL 64 N -1.52 2.43 0.11 1.09 -7.23 -1.26 -1.84 120.40 112.17 1wx6 s VAL 64 Ca 0.25 -1.76 -0.13 0.00 -1.81 0.00 0.00 61.98 58.53 1wx6 s VAL 64 Cb -0.10 -2.11 0.05 0.00 0.56 0.00 0.00 36.38 34.78 1wx6 s VAL 64 CO 0.17 0.04 0.64 0.61 -0.31 0.00 0.00 175.10 176.25 1wx6 n GLY 65 N 0.72 0.85 3.54 2.32 0.00 -1.12 -4.87 105.19 106.62 1wx6 n GLY 65 Ca -0.16 -1.06 -0.43 0.00 0.00 0.00 0.00 46.02 44.38 1wx6 n GLY 65 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wx6 s LEU 66 N 0.00 4.36 -0.07 0.99 1.43 0.16 -3.13 118.68 122.42 1wx6 s LEU 66 Ca 0.14 -0.12 0.02 0.00 -1.03 0.00 0.00 54.13 53.14 1wx6 s LEU 66 Cb -0.02 -2.82 -0.02 0.00 0.03 0.00 0.00 46.19 43.36 1wx6 s LEU 66 CO 0.03 -0.76 -0.13 0.54 0.23 0.00 0.00 176.35 176.26 1wx6 s VAL 67 N 2.93 3.20 -0.08 -1.59 0.11 0.59 -3.23 120.40 122.33 1wx6 s VAL 67 Ca 0.25 -0.66 -0.30 0.00 -2.93 0.00 0.00 61.98 58.35 1wx6 s VAL 67 Cb -0.14 -2.28 -0.04 0.00 -1.53 0.00 0.00 36.38 32.39 1wx6 s VAL 67 CO 0.19 0.58 1.51 -2.16 -3.33 0.00 0.00 175.10 171.89 1wx6 s PRO 68 N -0.55 4.21 0.23 1.54 0.04 -1.26 -0.15 135.00 139.06 1wx6 s PRO 68 Ca 0.08 2.01 -0.06 0.00 0.04 0.00 0.00 61.00 63.07 1wx6 s PRO 68 Cb -0.12 -3.86 0.23 0.00 0.04 0.00 0.00 34.50 30.79 1wx6 s PRO 68 CO 0.02 -0.77 1.81 1.57 0.04 0.00 0.00 177.00 179.67 1wx6 h LYS 69 N 8.91 1.14 0.00 4.56 2.10 -1.86 -1.76 116.57 129.65 1wx6 h LYS 69 Ca -0.35 -0.19 0.00 0.00 -2.00 0.00 0.00 60.65 58.11 1wx6 h LYS 69 Cb 1.16 -0.19 0.00 0.00 -0.90 0.00 0.00 32.23 32.29 1wx6 h LYS 69 CO 0.95 0.91 0.25 -0.91 -2.00 0.00 0.00 179.45 178.66 1wx6 h ASN 70 N 1.12 0.00 0.48 7.07 2.35 -1.91 0.27 115.58 124.96 1wx6 h ASN 70 Ca 0.26 0.00 -0.27 0.00 -0.55 0.00 0.00 56.30 55.74 1wx6 h ASN 70 Cb 0.18 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 38.50 1wx6 h ASN 70 CO -0.03 0.00 -1.72 -1.22 -1.65 0.00 0.00 177.43 172.81 1wx6 n TYR 71 N -2.78 0.88 -3.51 1.19 4.02 -0.67 -4.96 117.16 111.33 1wx6 n TYR 71 Ca -0.02 0.31 -0.17 0.00 -0.01 0.00 0.00 57.90 58.01 1wx6 n TYR 71 Cb 0.30 -1.14 0.02 0.00 -0.02 0.00 0.00 39.34 38.50 1wx6 n TYR 71 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 176.86 177.18 1wx6 n VAL 72 N -2.97 0.00 -3.65 -0.72 0.24 0.95 -2.06 118.33 110.11 1wx6 n VAL 72 Ca -0.17 -1.49 -0.10 0.00 -2.04 0.00 0.00 64.34 60.53 1wx6 n VAL 72 Cb 1.01 -0.34 -0.08 0.00 -1.47 0.00 0.00 33.84 32.96 1wx6 n VAL 72 CO 0.00 0.00 0.00 0.68 -2.14 0.00 0.00 176.83 175.37 1wx6 s VAL 73 N -1.81 -0.00 -0.10 3.34 -7.23 -0.69 -4.88 120.40 109.02 1wx6 s VAL 73 Ca 0.30 0.01 -0.30 0.00 -1.81 0.00 0.00 61.98 60.19 1wx6 s VAL 73 Cb -0.02 -0.90 -0.04 0.00 0.56 0.00 0.00 36.38 35.98 1wx6 s VAL 73 CO 0.19 0.01 1.45 -0.69 -0.31 0.00 0.00 175.10 175.74 1wx6 s VAL 74 N 1.03 3.93 -0.14 1.32 1.01 -1.26 -1.50 120.40 124.78 1wx6 s VAL 74 Ca -0.06 1.14 -0.10 0.00 0.00 0.00 0.00 61.98 62.96 1wx6 s VAL 74 Cb -0.05 -3.73 -0.03 0.00 0.00 0.00 0.00 36.38 32.56 1wx6 s VAL 74 CO -0.10 -0.09 -0.20 0.18 0.00 0.00 0.00 175.10 174.89 1wx6 n LEU 75 N 6.72 1.78 -4.56 3.92 4.77 -0.03 -4.99 117.00 124.61 1wx6 n LEU 75 Ca 0.15 0.58 -0.28 0.00 -0.03 0.00 0.00 56.01 56.44 1wx6 n LEU 75 Cb 0.44 -0.84 -0.08 0.00 -2.33 0.00 0.00 43.42 40.61 1wx6 n LEU 75 CO 0.59 -0.45 -0.19 -0.55 -1.33 0.00 0.00 177.39 175.47 1wx6 s SER 76 N -5.70 3.10 -0.18 -1.43 0.15 -1.22 -5.04 113.70 103.38 1wx6 s SER 76 Ca -0.16 -1.73 0.00 0.00 0.70 0.00 0.00 55.95 54.76 1wx6 s SER 76 Cb 0.02 0.61 0.01 0.00 -1.71 0.00 0.00 66.02 64.95 1wx6 s SER 76 CO 0.24 -0.98 -0.16 1.51 1.20 0.00 0.00 173.24 175.05 1wx6 s ASP 77 N -3.67 3.49 0.00 5.45 1.47 -1.26 -3.08 116.67 119.07 1wx6 s ASP 77 Ca 0.19 -0.55 0.00 0.00 1.18 0.00 0.00 52.55 53.37 1wx6 s ASP 77 Cb 0.01 -1.55 0.00 0.00 -0.34 0.00 0.00 42.92 41.05 1wx6 s ASP 77 CO 0.13 0.03 0.00 0.61 0.68 0.00 0.00 175.17 176.62 1wx6 n GLY 78 N 4.44 -2.43 3.55 2.12 0.00 -1.05 -4.75 105.19 107.08 1wx6 n GLY 78 Ca -0.20 -1.47 -0.36 0.00 0.00 0.00 0.00 46.02 44.00 1wx6 n GLY 78 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wx6 s PRO 79 N -2.96 2.61 -0.90 1.61 0.04 -1.26 -4.66 135.00 129.48 1wx6 s PRO 79 Ca 0.00 0.39 -0.01 0.00 0.04 0.00 0.00 61.00 61.41 1wx6 s PRO 79 Cb 0.00 -4.56 0.23 0.00 0.04 0.00 0.00 34.50 30.21 1wx6 s PRO 79 CO 0.00 -2.90 0.83 0.00 0.04 0.00 0.00 177.00 174.97 1wx6 n ALA 80 N 13.07 3.90 -2.83 8.56 0.00 -1.26 -5.06 120.51 136.89 1wx6 n ALA 80 Ca 0.25 -4.62 -0.31 0.00 0.00 0.00 0.00 53.44 48.76 1wx6 n ALA 80 Cb 0.51 -1.69 -0.04 0.00 0.00 0.00 0.00 19.45 18.22 1wx6 n ALA 80 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 1wx6 s LEU 81 N -1.54 4.33 -0.06 0.00 0.20 -1.26 -5.10 118.68 115.25 1wx6 s LEU 81 Ca 0.29 0.39 -0.05 0.00 0.69 0.00 0.00 54.13 55.45 1wx6 s LEU 81 Cb -0.05 -3.06 -0.04 0.00 -0.43 0.00 0.00 46.19 42.61 1wx6 s LEU 81 CO -0.11 0.14 0.16 -1.00 -0.29 0.00 0.00 176.35 175.25 1wx6 s HIS 82 N -1.55 3.57 -2.00 5.38 3.76 -1.26 -4.97 115.29 118.21 1wx6 s HIS 82 Ca 0.37 0.43 0.12 0.00 -0.15 0.00 0.00 55.06 55.82 1wx6 s HIS 82 Cb -0.13 -1.88 0.69 0.00 1.11 0.00 0.00 32.58 32.38 1wx6 s HIS 82 CO 0.26 0.69 1.12 -0.35 -0.85 0.00 0.00 174.74 175.61 1wx6 n PRO 83 N 1.42 0.49 -0.29 8.40 -0.04 -1.26 -4.15 135.00 139.58 1wx6 n PRO 83 Ca -0.15 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.23 1wx6 n PRO 83 Cb 0.54 -1.37 -0.07 0.00 -0.04 0.00 0.00 33.50 32.56 1wx6 n PRO 83 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wx6 n ALA 84 N -0.87 -0.44 -0.03 0.55 0.00 -1.26 -3.87 120.51 114.60 1wx6 n ALA 84 Ca 0.09 0.58 -0.05 0.00 0.00 0.00 0.00 53.44 54.06 1wx6 n ALA 84 Cb 0.04 -0.09 -0.02 0.00 0.00 0.00 0.00 19.45 19.38 1wx6 n ALA 84 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1wx6 n HIS 85 N -4.82 0.00 -3.06 0.00 1.44 -1.26 -4.91 115.22 102.61 1wx6 n HIS 85 Ca 0.01 0.00 -0.45 0.00 -2.01 0.00 0.00 57.72 55.28 1wx6 n HIS 85 Cb 0.18 -0.19 -0.03 0.00 0.12 0.00 0.00 29.99 30.07 1wx6 n HIS 85 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1wx6 s SER 86 N -5.24 6.48 0.00 4.39 0.15 -1.25 -4.61 113.70 113.62 1wx6 s SER 86 Ca -0.07 -1.90 0.00 0.00 0.70 0.00 0.00 55.95 54.68 1wx6 s SER 86 Cb 0.03 -2.33 0.00 0.00 -1.71 0.00 0.00 66.02 62.00 1wx6 s SER 86 CO 0.10 -1.01 0.00 0.61 1.20 0.00 0.00 173.24 174.14 1wx6 n GLY 87 N 5.09 0.03 3.77 9.45 0.00 -1.26 -4.21 105.19 118.07 1wx6 n GLY 87 Ca 0.09 -0.07 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 1wx6 n GLY 87 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wx6 s PRO 88 N 0.00 2.69 0.13 1.61 0.04 -1.26 -4.71 135.00 133.50 1wx6 s PRO 88 Ca 0.00 1.34 0.00 0.00 0.04 0.00 0.00 61.00 62.38 1wx6 s PRO 88 Cb 0.00 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.60 1wx6 s PRO 88 CO 0.00 -1.33 0.00 0.45 0.04 0.00 0.00 177.00 176.16 1wx6 n SER 89 N -2.66 0.15 -4.57 6.66 2.88 -1.26 -5.01 113.62 109.82 1wx6 n SER 89 Ca 0.10 0.22 -0.42 0.00 -1.33 0.00 0.00 58.87 57.45 1wx6 n SER 89 Cb 0.52 0.09 -0.03 0.00 -0.75 0.00 0.00 64.21 64.05 1wx6 n SER 89 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wx6 s SER 90 N -4.93 6.29 0.00 -3.46 0.15 -1.26 -5.35 113.70 105.14 1wx6 s SER 90 Ca 0.00 -0.14 0.00 0.00 0.70 0.00 0.00 55.95 56.51 1wx6 s SER 90 Cb 0.00 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.75 1wx6 s SER 90 CO 0.00 -1.67 0.00 0.61 1.20 0.00 0.00 173.24 173.38