#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wx6 s SER 2 N 0.00 1.35 -0.12 1.61 1.04 -1.26 -5.14 113.70 111.18 1wx6 s SER 2 Ca 0.00 -0.21 -0.04 0.00 0.48 0.00 0.00 55.95 56.18 1wx6 s SER 2 Cb 0.00 -0.41 -0.03 0.00 0.10 0.00 0.00 66.02 65.67 1wx6 s SER 2 CO 0.00 0.06 0.02 -0.94 0.98 0.00 0.00 173.24 173.36 1wx6 s SER 3 N 0.28 5.37 0.00 7.02 1.04 -1.26 -4.97 113.70 121.18 1wx6 s SER 3 Ca -0.05 0.13 0.00 0.00 0.48 0.00 0.00 55.95 56.51 1wx6 s SER 3 Cb -0.10 -1.66 0.00 0.00 0.10 0.00 0.00 66.02 64.36 1wx6 s SER 3 CO 0.01 0.32 0.00 0.61 0.98 0.00 0.00 173.24 175.16 1wx6 n GLY 4 N 2.55 -0.01 3.58 7.32 0.00 -1.26 -5.11 105.19 112.25 1wx6 n GLY 4 Ca -0.18 0.01 -0.41 0.00 0.00 0.00 0.00 46.02 45.43 1wx6 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wx6 s SER 5 N 0.00 6.04 -0.23 1.61 0.01 -1.26 -4.96 113.70 114.91 1wx6 s SER 5 Ca 0.00 0.37 -0.02 0.00 1.31 0.00 0.00 55.95 57.61 1wx6 s SER 5 Cb 0.00 -2.54 0.07 0.00 0.21 0.00 0.00 66.02 63.76 1wx6 s SER 5 CO 0.00 -1.77 0.04 -0.55 0.41 0.00 0.00 173.24 171.38 1wx6 s SER 6 N 4.87 3.31 1.08 2.44 0.15 -1.26 -5.13 113.70 119.16 1wx6 s SER 6 Ca 0.56 -1.08 -0.21 0.00 0.70 0.00 0.00 55.95 55.92 1wx6 s SER 6 Cb -0.12 -0.71 0.02 0.00 -1.71 0.00 0.00 66.02 63.50 1wx6 s SER 6 CO 0.25 -0.33 -0.39 0.61 1.20 0.00 0.00 173.24 174.59 1wx6 n GLY 7 N 4.97 -2.66 3.65 9.45 0.00 -1.26 -4.96 105.19 114.38 1wx6 n GLY 7 Ca -0.07 -0.62 -0.30 0.00 0.00 0.00 0.00 46.02 45.03 1wx6 n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1wx6 s LEU 8 N 1.26 1.10 0.04 0.99 1.43 -1.26 -5.08 118.68 117.16 1wx6 s LEU 8 Ca 0.51 0.64 0.06 0.00 -1.03 0.00 0.00 54.13 54.30 1wx6 s LEU 8 Cb -0.07 -2.47 -0.02 0.00 0.03 0.00 0.00 46.19 43.66 1wx6 s LEU 8 CO 0.67 -3.79 -0.16 -0.55 0.23 0.00 0.00 176.35 172.74 1wx6 s SER 9 N -4.00 1.96 0.26 2.29 0.15 -1.26 -5.15 113.70 107.95 1wx6 s SER 9 Ca 0.71 -0.46 0.11 0.00 0.70 0.00 0.00 55.95 57.00 1wx6 s SER 9 Cb -0.10 -0.15 -0.05 0.00 -1.71 0.00 0.00 66.02 64.01 1wx6 s SER 9 CO 0.56 0.09 -0.19 0.21 1.20 0.00 0.00 173.24 175.11 1wx6 s ASN 10 N -1.08 3.37 1.20 5.45 3.84 -1.26 -5.14 114.94 121.32 1wx6 s ASN 10 Ca 0.04 -1.02 -0.11 0.00 0.21 0.00 0.00 52.86 51.97 1wx6 s ASN 10 Cb -0.08 -0.26 0.17 0.00 -0.55 0.00 0.00 41.25 40.53 1wx6 s ASN 10 CO 0.01 -0.00 0.45 0.61 -2.79 0.00 0.00 177.10 175.38 1wx6 n GLY 11 N -0.55 -3.47 3.62 1.21 0.00 -1.26 -5.08 105.19 99.66 1wx6 n GLY 11 Ca -0.06 -1.32 -0.08 0.00 0.00 0.00 0.00 46.02 44.56 1wx6 n GLY 11 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1wx6 s GLN 12 N -4.06 1.28 0.81 1.61 0.00 -1.26 -5.04 119.66 113.00 1wx6 s GLN 12 Ca 0.33 -0.60 0.00 0.00 -0.00 0.00 0.00 55.36 55.09 1wx6 s GLN 12 Cb -0.05 0.51 0.00 0.00 0.00 0.00 0.00 33.01 33.47 1wx6 s GLN 12 CO 0.27 -0.58 0.00 0.41 0.00 0.00 0.00 175.29 175.39 1wx6 n GLY 13 N -0.39 0.25 3.69 2.60 0.00 -1.26 -4.74 105.19 105.34 1wx6 n GLY 13 Ca -0.09 0.74 -0.33 0.00 0.00 0.00 0.00 46.02 46.33 1wx6 n GLY 13 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wx6 n SER 14 N 1.78 0.96 -4.09 1.61 7.64 -1.26 -5.04 113.62 115.22 1wx6 n SER 14 Ca 0.00 0.57 -0.09 0.00 1.01 0.00 0.00 58.87 60.36 1wx6 n SER 14 Cb 0.00 -1.51 -0.09 0.00 -1.01 0.00 0.00 64.21 61.60 1wx6 n SER 14 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1wx6 s ARG 15 N -4.17 0.90 -0.10 1.43 1.81 -1.26 -5.04 118.95 112.52 1wx6 s ARG 15 Ca 0.73 -1.33 -0.36 0.00 -1.72 0.00 0.00 55.73 53.05 1wx6 s ARG 15 Cb -0.29 0.26 -0.13 0.00 -0.45 0.00 0.00 34.95 34.35 1wx6 s ARG 15 CO 0.52 -0.26 1.79 0.28 -0.68 0.00 0.00 175.30 176.94 1wx6 n VAL 16 N -0.08 0.42 -0.09 3.52 0.31 -1.26 -4.54 118.33 116.61 1wx6 n VAL 16 Ca -0.08 -0.08 -0.10 0.00 -0.01 0.00 0.00 64.34 64.07 1wx6 n VAL 16 Cb 0.63 -1.62 -0.04 0.00 -0.91 0.00 0.00 33.84 31.90 1wx6 n VAL 16 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1wx6 n LEU 17 N 5.78 1.91 -3.70 7.52 4.77 0.49 -4.44 117.00 129.32 1wx6 n LEU 17 Ca 0.23 0.40 -0.11 0.00 -0.03 0.00 0.00 56.01 56.50 1wx6 n LEU 17 Cb 0.25 -0.78 -0.10 0.00 -2.33 0.00 0.00 43.42 40.45 1wx6 n LEU 17 CO 0.74 -0.23 0.11 -1.00 -1.33 0.00 0.00 177.39 175.68 1wx6 s HIS 18 N -2.71 -0.62 -0.13 -1.77 3.76 -1.25 -0.65 115.29 111.92 1wx6 s HIS 18 Ca -0.27 1.35 -0.28 0.00 -0.15 0.00 0.00 55.06 55.71 1wx6 s HIS 18 Cb 0.05 0.27 -0.01 0.00 1.11 0.00 0.00 32.58 34.00 1wx6 s HIS 18 CO 0.39 -0.33 0.96 0.08 -0.85 0.00 0.00 174.74 175.00 1wx6 s VAL 19 N 1.05 4.80 0.25 -0.90 1.01 -1.18 -1.57 120.40 123.86 1wx6 s VAL 19 Ca -0.07 1.94 0.10 0.00 0.00 0.00 0.00 61.98 63.96 1wx6 s VAL 19 Cb -0.06 -4.27 -0.05 0.00 0.00 0.00 0.00 36.38 32.00 1wx6 s VAL 19 CO -0.09 -0.00 -0.18 0.68 0.00 0.00 0.00 175.10 175.51 1wx6 s VAL 20 N 2.11 2.18 0.26 2.92 -7.23 -1.07 -0.86 120.40 118.71 1wx6 s VAL 20 Ca 0.46 -2.32 0.12 0.00 -1.81 0.00 0.00 61.98 58.42 1wx6 s VAL 20 Cb -0.18 -2.19 -0.05 0.00 0.56 0.00 0.00 36.38 34.52 1wx6 s VAL 20 CO 0.16 -0.47 -0.21 -1.58 -0.31 0.00 0.00 175.10 172.69 1wx6 s GLN 21 N -3.54 1.63 -0.36 4.82 0.74 -0.55 -2.01 119.66 120.40 1wx6 s GLN 21 Ca 0.27 -1.71 -0.12 0.00 0.05 0.00 0.00 55.36 53.85 1wx6 s GLN 21 Cb -0.03 -1.77 0.01 0.00 1.10 0.00 0.00 33.01 32.31 1wx6 s GLN 21 CO 0.12 0.34 0.22 0.95 -0.55 0.00 0.00 175.29 176.37 1wx6 s THR 22 N -2.33 4.93 0.09 -0.34 -4.23 0.17 -1.87 115.64 112.06 1wx6 s THR 22 Ca 0.28 -0.54 -0.11 0.00 -1.18 0.00 0.00 61.69 60.14 1wx6 s THR 22 Cb -0.06 -3.63 -0.22 0.00 1.34 0.00 0.00 72.50 69.93 1wx6 s THR 22 CO 0.14 -0.12 1.23 -0.07 -0.54 0.00 0.00 174.62 175.25 1wx6 h LEU 23 N 8.48 0.81 -8.52 4.79 3.38 -1.75 0.82 115.31 123.31 1wx6 h LEU 23 Ca -0.29 -0.64 -0.55 0.00 0.09 0.00 0.00 57.88 56.49 1wx6 h LEU 23 Cb 1.13 -0.25 -0.25 0.00 0.09 0.00 0.00 40.66 41.39 1wx6 h LEU 23 CO 0.66 1.45 -0.83 -0.31 0.09 0.00 0.00 178.44 179.50 1wx6 s TYR 24 N -3.32 1.68 0.04 1.13 1.51 -1.25 -4.51 117.35 112.63 1wx6 s TYR 24 Ca -0.09 -0.38 -0.30 0.00 -1.01 0.00 0.00 57.07 55.29 1wx6 s TYR 24 Cb 0.07 -0.99 -0.06 0.00 -0.11 0.00 0.00 41.96 40.87 1wx6 s TYR 24 CO 0.91 0.10 1.42 -1.25 -1.11 0.00 0.00 175.55 175.61 1wx6 s PRO 25 N -1.28 4.29 -0.04 -1.71 0.04 -1.26 -4.57 135.00 130.47 1wx6 s PRO 25 Ca 0.06 2.02 0.02 0.00 0.04 0.00 0.00 61.00 63.14 1wx6 s PRO 25 Cb -0.09 -3.49 0.01 0.00 0.04 0.00 0.00 34.50 30.98 1wx6 s PRO 25 CO 0.02 -0.55 -0.08 0.12 0.04 0.00 0.00 177.00 176.56 1wx6 s PHE 26 N 2.06 0.94 -0.14 0.56 2.19 -1.20 -4.90 117.98 117.50 1wx6 s PHE 26 Ca 0.65 -0.28 -0.01 0.00 0.33 0.00 0.00 56.93 57.62 1wx6 s PHE 26 Cb -0.34 -0.74 -0.02 0.00 -1.31 0.00 0.00 43.02 40.62 1wx6 s PHE 26 CO 0.28 -0.17 -0.10 -1.12 1.83 0.00 0.00 175.22 175.94 1wx6 s SER 27 N 0.59 4.26 -0.56 6.13 0.01 -1.26 -1.15 113.70 121.72 1wx6 s SER 27 Ca -0.09 -0.27 -0.23 0.00 1.31 0.00 0.00 55.95 56.67 1wx6 s SER 27 Cb -0.13 -1.67 0.05 0.00 0.21 0.00 0.00 66.02 64.49 1wx6 s SER 27 CO 0.01 0.16 0.90 -0.94 0.41 0.00 0.00 173.24 173.79 1wx6 s SER 28 N 0.37 6.30 0.56 2.44 1.04 -1.17 -4.89 113.70 118.35 1wx6 s SER 28 Ca -0.09 -0.50 0.28 0.00 0.48 0.00 0.00 55.95 56.12 1wx6 s SER 28 Cb -0.15 -2.41 1.47 0.00 0.10 0.00 0.00 66.02 65.02 1wx6 s SER 28 CO 0.05 -1.21 1.94 0.58 0.98 0.00 0.00 173.24 175.58 1wx6 h VAL 29 N 5.99 0.52 -1.34 5.02 2.07 -1.92 -3.43 116.25 123.17 1wx6 h VAL 29 Ca -0.27 0.00 -0.63 0.00 0.82 0.00 0.00 66.70 66.62 1wx6 h VAL 29 Cb 1.08 0.66 -0.13 0.00 -1.52 0.00 0.00 31.29 31.37 1wx6 h VAL 29 CO 1.08 0.00 -0.51 0.28 0.02 0.00 0.00 177.57 178.44 1wx6 s THR 30 N -4.81 0.93 0.11 2.57 -1.32 -1.26 -5.06 115.64 106.79 1wx6 s THR 30 Ca -0.05 -2.00 -0.12 0.00 -1.21 0.00 0.00 61.69 58.31 1wx6 s THR 30 Cb 0.18 -2.25 -0.15 0.00 -1.51 0.00 0.00 72.50 68.77 1wx6 s THR 30 CO 0.65 0.00 1.31 -0.33 -2.21 0.00 0.00 174.62 174.04 1wx6 h GLU 31 N 1.54 0.80 -0.90 7.08 5.08 -1.99 -3.25 114.58 122.93 1wx6 h GLU 31 Ca -0.40 -0.64 0.24 0.00 -1.00 0.00 0.00 59.36 57.56 1wx6 h GLU 31 Cb 1.30 0.13 -0.16 0.00 0.50 0.00 0.00 28.75 30.52 1wx6 h GLU 31 CO 0.67 1.25 0.09 0.93 -1.00 0.00 0.00 179.01 180.95 1wx6 h GLU 32 N 0.55 0.08 -7.05 2.33 5.08 -1.95 -3.41 114.58 110.21 1wx6 h GLU 32 Ca -0.05 -0.01 -0.46 0.00 -1.00 0.00 0.00 59.36 57.84 1wx6 h GLU 32 Cb 1.40 -0.02 0.06 0.00 0.50 0.00 0.00 28.75 30.68 1wx6 h GLU 32 CO 0.16 0.06 0.12 -1.21 -1.00 0.00 0.00 179.01 177.13 1wx6 s GLU 33 N -6.00 2.72 0.06 2.33 2.02 -1.23 0.09 118.70 118.68 1wx6 s GLU 33 Ca -0.13 -0.25 0.01 0.00 0.02 0.00 0.00 54.97 54.62 1wx6 s GLU 33 Cb 0.27 -2.32 -0.04 0.00 0.10 0.00 0.00 34.13 32.13 1wx6 s GLU 33 CO 0.77 -0.76 0.16 -0.51 0.02 0.00 0.00 175.26 174.94 1wx6 s LEU 34 N -4.95 4.16 -0.20 1.80 1.43 -1.22 -4.57 118.68 115.13 1wx6 s LEU 34 Ca 0.55 0.18 -0.01 0.00 -1.03 0.00 0.00 54.13 53.82 1wx6 s LEU 34 Cb -0.10 -2.76 0.01 0.00 0.03 0.00 0.00 46.19 43.37 1wx6 s LEU 34 CO 0.43 0.18 -0.14 0.54 0.23 0.00 0.00 176.35 177.59 1wx6 s ASN 35 N -2.41 3.61 0.19 2.29 2.20 -1.26 -3.03 114.94 116.54 1wx6 s ASN 35 Ca 0.32 -0.54 0.03 0.00 -0.94 0.00 0.00 52.86 51.73 1wx6 s ASN 35 Cb -0.13 -1.59 -0.01 0.00 -2.00 0.00 0.00 41.25 37.53 1wx6 s ASN 35 CO 0.25 -0.01 0.19 2.22 -2.94 0.00 0.00 177.10 176.81 1wx6 n PHE 36 N 4.68 -0.59 -4.41 1.54 -1.74 -0.30 -4.93 117.46 111.70 1wx6 n PHE 36 Ca -0.20 -1.54 -0.20 0.00 -0.56 0.00 0.00 57.45 54.95 1wx6 n PHE 36 Cb 0.50 0.20 -0.10 0.00 1.52 0.00 0.00 39.48 41.60 1wx6 n PHE 36 CO 0.00 0.00 0.00 -1.21 -0.56 0.00 0.00 176.76 174.99 1wx6 s GLU 37 N -2.70 1.59 0.19 3.97 0.41 -1.26 -3.25 118.70 117.66 1wx6 s GLU 37 Ca 0.21 -1.89 -0.33 0.00 -0.41 0.00 0.00 54.97 52.56 1wx6 s GLU 37 Cb 0.01 -0.64 -0.13 0.00 -1.78 0.00 0.00 34.13 31.59 1wx6 s GLU 37 CO 0.15 -0.25 1.64 1.17 -0.49 0.00 0.00 175.26 177.48 1wx6 n LYS 38 N -0.63 2.46 -2.50 1.61 4.81 -1.26 -2.90 118.16 119.75 1wx6 n LYS 38 Ca -0.02 0.89 -0.06 0.00 -0.87 0.00 0.00 58.31 58.25 1wx6 n LYS 38 Cb 0.66 -2.69 0.03 0.00 0.02 0.00 0.00 35.03 33.06 1wx6 n LYS 38 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1wx6 n GLY 39 N 3.53 0.13 3.49 3.14 0.00 0.28 -4.95 105.19 110.81 1wx6 n GLY 39 Ca 0.16 -0.22 -0.31 0.00 0.00 0.00 0.00 46.02 45.64 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 -4.40 2.23 0.00 1.61 2.56 -1.14 -4.90 118.70 114.66 1wx6 s GLU 40 Ca 0.02 -0.89 0.00 0.00 0.00 0.00 0.00 54.97 54.11 1wx6 s GLU 40 Cb -0.00 -2.28 -0.04 0.00 2.00 0.00 0.00 34.13 33.81 1wx6 s GLU 40 CO 0.28 0.56 0.05 0.99 -0.56 0.00 0.00 175.26 176.59 1wx6 s THR 41 N -0.91 4.51 0.32 -1.70 2.01 -1.26 -0.66 115.64 117.95 1wx6 s THR 41 Ca 0.15 -0.50 -0.06 0.00 0.31 0.00 0.00 61.69 61.59 1wx6 s THR 41 Cb -0.11 -3.05 0.02 0.00 0.01 0.00 0.00 72.50 69.38 1wx6 s THR 41 CO 0.05 0.35 0.52 0.23 -0.69 0.00 0.00 174.62 175.08 1wx6 n MET 42 N 1.21 0.76 -3.89 4.92 2.81 -0.85 -4.78 117.12 117.30 1wx6 n MET 42 Ca -0.13 -2.29 -0.16 0.00 -1.81 0.00 0.00 57.70 53.31 1wx6 n MET 42 Cb 0.53 2.40 -0.16 0.00 -0.71 0.00 0.00 33.22 35.28 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 -2.48 0.22 -0.35 0.03 2.02 -1.26 -2.60 118.70 114.28 1wx6 s GLU 43 Ca 0.21 0.10 -0.29 0.00 0.02 0.00 0.00 54.97 55.02 1wx6 s GLU 43 Cb -0.02 -0.42 0.00 0.00 0.10 0.00 0.00 34.13 33.79 1wx6 s GLU 43 CO 0.16 -0.14 1.44 0.08 0.02 0.00 0.00 175.26 176.81 1wx6 s VAL 44 N 1.02 3.91 -0.06 2.63 1.01 -0.61 -3.02 120.40 125.29 1wx6 s VAL 44 Ca -0.10 0.97 0.07 0.00 0.00 0.00 0.00 61.98 62.92 1wx6 s VAL 44 Cb -0.13 -4.09 -0.24 0.00 0.00 0.00 0.00 36.38 31.92 1wx6 s VAL 44 CO -0.02 -0.60 0.60 2.30 0.00 0.00 0.00 175.10 177.38 1wx6 n ILE 45 N 6.79 1.66 -3.45 2.22 -5.35 -0.47 -0.38 119.36 120.37 1wx6 n ILE 45 Ca 0.17 -0.76 -0.14 0.00 -0.27 0.00 0.00 62.75 61.75 1wx6 n ILE 45 Cb 0.47 -1.23 -0.03 0.00 -1.74 0.00 0.00 39.64 37.11 1wx6 n ILE 45 CO 0.00 0.00 0.00 -0.70 -1.76 0.00 0.00 176.55 174.09 1wx6 s GLU 46 N -2.59 1.22 -0.13 6.28 2.12 -1.09 -4.39 118.70 120.12 1wx6 s GLU 46 Ca -0.09 -0.26 -0.00 0.00 0.36 0.00 0.00 54.97 54.98 1wx6 s GLU 46 Cb 0.08 0.56 0.03 0.00 0.26 0.00 0.00 34.13 35.06 1wx6 s GLU 46 CO 0.81 -0.49 -0.10 0.15 -0.54 0.00 0.00 175.26 175.09 1wx6 s LYS 47 N -3.02 1.84 -0.08 4.30 1.02 -1.26 -0.75 119.74 121.78 1wx6 s LYS 47 Ca -0.02 -0.41 -0.30 0.00 0.02 0.00 0.00 55.97 55.26 1wx6 s LYS 47 Cb -0.01 -1.85 -0.04 0.00 -0.52 0.00 0.00 37.83 35.41 1wx6 s LYS 47 CO -0.06 -0.27 1.52 -1.25 -0.92 0.00 0.00 175.35 174.36 1wx6 s PRO 48 N 1.61 4.20 0.02 -1.68 0.04 -1.26 -4.95 135.00 132.98 1wx6 s PRO 48 Ca 0.04 2.01 -0.20 0.00 0.04 0.00 0.00 61.00 62.90 1wx6 s PRO 48 Cb -0.13 -3.88 -0.11 0.00 0.04 0.00 0.00 34.50 30.42 1wx6 s PRO 48 CO -0.09 -0.78 1.13 1.49 0.04 0.00 0.00 177.00 178.79 1wx6 h GLU 49 N 8.99 -0.68 -0.97 4.56 4.81 -1.98 -3.10 114.58 126.20 1wx6 h GLU 49 Ca -0.35 0.05 0.22 0.00 -0.13 0.00 0.00 59.36 59.14 1wx6 h GLU 49 Cb 1.15 0.15 -0.18 0.00 0.63 0.00 0.00 28.75 30.51 1wx6 h GLU 49 CO 0.96 -0.45 -0.15 -0.91 -0.73 0.00 0.00 179.01 177.72 1wx6 h ASN 50 N -0.81 -0.75 -3.58 1.04 2.35 -2.00 -2.78 115.58 109.06 1wx6 h ASN 50 Ca -0.07 0.29 -0.72 0.00 -0.55 0.00 0.00 56.30 55.24 1wx6 h ASN 50 Cb 0.54 0.56 -0.34 0.00 0.05 0.00 0.00 38.32 39.13 1wx6 h ASN 50 CO 0.12 -0.33 -0.07 -1.81 -1.65 0.00 0.00 177.43 173.69 1wx6 s ASP 51 N -5.18 6.06 0.50 5.81 1.01 -1.20 -4.88 116.67 118.79 1wx6 s ASP 51 Ca -0.14 -3.45 0.28 0.00 0.71 0.00 0.00 52.55 49.95 1wx6 s ASP 51 Cb 0.27 -1.96 1.20 0.00 1.01 0.00 0.00 42.92 43.44 1wx6 s ASP 51 CO 0.78 -0.26 1.93 1.55 0.21 0.00 0.00 175.17 179.38 1wx6 h PRO 52 N 6.43 0.00 0.00 8.23 0.13 -1.42 -2.54 132.00 142.83 1wx6 h PRO 52 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1wx6 h PRO 52 Cb 0.87 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.00 1wx6 h PRO 52 CO 0.83 0.13 0.00 0.39 -0.23 0.00 0.00 178.00 179.12 1wx6 n GLU 53 N -3.31 0.24 -4.55 0.86 1.02 -1.26 -4.72 120.64 108.92 1wx6 n GLU 53 Ca -0.00 0.10 -0.26 0.00 -0.02 0.00 0.00 57.16 56.98 1wx6 n GLU 53 Cb 0.35 -1.50 -0.14 0.00 -0.02 0.00 0.00 31.44 30.13 1wx6 n GLU 53 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 1wx6 s TRP 54 N -2.65 1.88 0.08 -0.32 0.52 -0.96 -3.44 118.94 114.05 1wx6 s TRP 54 Ca 0.18 -0.39 0.07 0.00 0.02 0.00 0.00 56.10 55.98 1wx6 s TRP 54 Cb 0.14 -1.09 -0.03 0.00 -1.15 0.00 0.00 33.47 31.34 1wx6 s TRP 54 CO 0.33 0.14 -0.20 -1.58 0.02 0.00 0.00 176.95 175.67 1wx6 s TRP 55 N -0.92 1.70 -0.36 -1.98 0.51 0.18 -4.20 118.94 113.88 1wx6 s TRP 55 Ca 0.08 -0.40 -0.16 0.00 -2.12 0.00 0.00 56.10 53.49 1wx6 s TRP 55 Cb -0.09 -0.97 -0.00 0.00 -0.81 0.00 0.00 33.47 31.60 1wx6 s TRP 55 CO 0.03 0.14 0.42 0.21 -0.51 0.00 0.00 176.95 177.24 1wx6 s LYS 56 N -1.60 3.47 0.34 4.98 2.20 0.07 -0.27 119.74 128.93 1wx6 s LYS 56 Ca 0.06 -0.42 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 32.34 1wx6 s LYS 56 CO 0.03 -0.64 0.10 0.00 -0.36 0.00 0.00 175.35 174.49 1wx6 s LYS 58 N -3.85 2.23 0.58 0.00 2.20 -1.17 -2.80 119.74 116.93 1wx6 s LYS 58 Ca 0.32 -0.58 -0.07 0.00 -0.36 0.00 0.00 55.97 55.28 1wx6 s LYS 58 Cb 0.06 -1.81 0.13 0.00 -1.51 0.00 0.00 37.83 34.70 1wx6 s LYS 58 CO 0.15 0.03 0.79 0.27 -0.36 0.00 0.00 175.35 176.23 1wx6 n ASN 59 N 3.89 0.40 0.14 1.43 0.23 -0.80 -4.05 115.26 116.50 1wx6 n ASN 59 Ca -0.20 -1.49 0.05 0.00 -0.53 0.00 0.00 54.58 52.41 1wx6 n ASN 59 Cb 0.52 -0.57 0.51 0.00 -2.08 0.00 0.00 39.78 38.16 1wx6 n ASN 59 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1wx6 h ALA 60 N -1.34 1.80 0.00 -2.53 0.00 -1.91 -0.00 119.26 115.27 1wx6 h ALA 60 Ca -0.26 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1wx6 h ALA 60 Cb 0.79 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1wx6 h ALA 60 CO 0.21 0.17 0.00 0.54 0.00 0.00 0.00 179.25 180.17 1wx6 n ARG 61 N -4.46 0.32 -1.09 0.00 5.12 -1.26 -4.83 116.66 110.45 1wx6 n ARG 61 Ca -0.00 0.09 -0.03 0.00 -1.93 0.00 0.00 57.85 55.98 1wx6 n ARG 61 Cb 0.11 -1.50 -0.01 0.00 -1.16 0.00 0.00 32.46 29.90 1wx6 n ARG 61 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wx6 n GLY 62 N 0.09 0.63 3.87 -0.13 0.00 -0.02 -5.02 105.19 104.62 1wx6 n GLY 62 Ca 0.09 -0.55 -0.35 0.00 0.00 0.00 0.00 46.02 45.21 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 -1.75 3.69 0.07 1.61 -1.52 -1.26 -4.85 119.66 115.66 1wx6 s GLN 63 Ca 0.00 0.09 0.06 0.00 -1.95 0.00 0.00 55.36 53.55 1wx6 s GLN 63 Cb 0.00 -3.07 -0.04 0.00 -0.22 0.00 0.00 33.01 29.68 1wx6 s GLN 63 CO 0.00 0.63 -0.08 0.14 -0.25 0.00 0.00 175.29 175.73 1wx6 s VAL 64 N -1.30 3.52 0.06 1.09 -7.23 -1.26 -1.90 120.40 113.39 1wx6 s VAL 64 Ca 0.29 -1.08 -0.07 0.00 -1.81 0.00 0.00 61.98 59.30 1wx6 s VAL 64 Cb -0.14 -2.61 0.03 0.00 0.56 0.00 0.00 36.38 34.22 1wx6 s VAL 64 CO 0.16 0.21 0.36 0.61 -0.31 0.00 0.00 175.10 176.12 1wx6 n GLY 65 N 0.97 1.03 3.49 2.32 0.00 -1.12 -4.88 105.19 107.01 1wx6 n GLY 65 Ca -0.14 -0.99 -0.43 0.00 0.00 0.00 0.00 46.02 44.46 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 4.73 -0.08 0.99 1.43 0.11 -3.06 118.68 122.80 1wx6 s LEU 66 Ca 0.08 -0.56 -0.00 0.00 -1.03 0.00 0.00 54.13 52.62 1wx6 s LEU 66 Cb -0.01 -2.53 -0.03 0.00 0.03 0.00 0.00 46.19 43.65 1wx6 s LEU 66 CO 0.02 -0.69 -0.05 0.54 0.23 0.00 0.00 176.35 176.40 1wx6 s VAL 67 N 2.46 3.86 -0.09 -1.59 0.11 0.62 -3.45 120.40 122.32 1wx6 s VAL 67 Ca 0.17 -0.41 -0.30 0.00 -2.93 0.00 0.00 61.98 58.51 1wx6 s VAL 67 Cb -0.16 -2.60 -0.04 0.00 -1.53 0.00 0.00 36.38 32.05 1wx6 s VAL 67 CO 0.16 0.59 1.52 -2.16 -3.33 0.00 0.00 175.10 171.88 1wx6 s PRO 68 N -0.69 4.20 0.31 1.54 0.04 -1.26 -0.64 135.00 138.50 1wx6 s PRO 68 Ca 0.10 2.01 0.02 0.00 0.04 0.00 0.00 61.00 63.18 1wx6 s PRO 68 Cb -0.11 -3.91 0.51 0.00 0.04 0.00 0.00 34.50 31.02 1wx6 s PRO 68 CO 0.02 -0.80 1.83 1.57 0.04 0.00 0.00 177.00 179.66 1wx6 h LYS 69 N 9.08 0.60 -0.05 4.56 2.10 -1.89 -2.02 116.57 128.96 1wx6 h LYS 69 Ca -0.35 -0.14 0.01 0.00 -2.00 0.00 0.00 60.65 58.17 1wx6 h LYS 69 Cb 1.15 -0.08 -0.00 0.00 -0.90 0.00 0.00 32.23 32.40 1wx6 h LYS 69 CO 0.96 0.63 0.13 -0.91 -2.00 0.00 0.00 179.45 178.26 1wx6 h ASN 70 N 0.57 0.00 0.55 7.07 4.21 -1.91 0.16 115.58 126.23 1wx6 h ASN 70 Ca 0.12 0.00 -0.23 0.00 1.21 0.00 0.00 56.30 57.39 1wx6 h ASN 70 Cb 0.39 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.55 1wx6 h ASN 70 CO 0.02 0.00 -1.62 -1.22 -1.29 0.00 0.00 177.43 173.32 1wx6 n TYR 71 N -3.32 0.92 -3.48 1.19 4.02 -0.77 -4.95 117.16 110.76 1wx6 n TYR 71 Ca -0.02 0.32 -0.17 0.00 -0.01 0.00 0.00 57.90 58.03 1wx6 n TYR 71 Cb 0.21 -1.12 0.02 0.00 -0.02 0.00 0.00 39.34 38.43 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 -2.94 0.00 -3.65 -0.72 0.24 0.04 -2.03 118.33 109.27 1wx6 n VAL 72 Ca -0.14 -1.49 -0.11 0.00 -2.04 0.00 0.00 64.34 60.55 1wx6 n VAL 72 Cb 0.95 -0.36 -0.08 0.00 -1.47 0.00 0.00 33.84 32.89 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 -0.78 -4.87 120.40 108.95 1wx6 s VAL 73 Ca 0.31 0.01 -0.30 0.00 -1.81 0.00 0.00 61.98 60.19 1wx6 s VAL 73 Cb -0.02 -0.92 -0.03 0.00 0.56 0.00 0.00 36.38 35.97 1wx6 s VAL 73 CO 0.20 0.00 1.34 -0.69 -0.31 0.00 0.00 175.10 175.64 1wx6 s VAL 74 N 0.87 4.07 -0.21 1.32 1.01 -1.26 -1.48 120.40 124.70 1wx6 s VAL 74 Ca -0.04 1.34 -0.17 0.00 0.00 0.00 0.00 61.98 63.11 1wx6 s VAL 74 Cb -0.05 -3.86 -0.13 0.00 0.00 0.00 0.00 36.38 32.34 1wx6 s VAL 74 CO -0.07 -0.08 -0.07 0.18 0.00 0.00 0.00 175.10 175.06 1wx6 n LEU 75 N 6.24 1.89 -4.42 3.92 4.77 -0.04 -4.99 117.00 124.37 1wx6 n LEU 75 Ca 0.14 0.43 -0.21 0.00 -0.03 0.00 0.00 56.01 56.34 1wx6 n LEU 75 Cb 0.45 -0.89 -0.10 0.00 -2.33 0.00 0.00 43.42 40.54 1wx6 n LEU 75 CO 0.57 0.17 -0.33 -0.44 -1.33 0.00 0.00 177.39 176.03 1wx6 s SER 76 N -6.75 2.53 -0.42 -1.43 0.01 -1.21 -5.04 113.70 101.39 1wx6 s SER 76 Ca -0.29 -1.24 -0.08 0.00 1.31 0.00 0.00 55.95 55.64 1wx6 s SER 76 Cb 0.08 -0.12 0.09 0.00 0.21 0.00 0.00 66.02 66.27 1wx6 s SER 76 CO 0.48 -0.44 0.25 1.51 0.41 0.00 0.00 173.24 175.45 1wx6 s ASP 77 N -3.43 5.57 0.00 2.44 1.47 -1.26 -3.11 116.67 118.34 1wx6 s ASP 77 Ca 0.31 -1.62 0.00 0.00 1.18 0.00 0.00 52.55 52.42 1wx6 s ASP 77 Cb 0.05 -1.96 0.00 0.00 -0.34 0.00 0.00 42.92 40.68 1wx6 s ASP 77 CO 0.12 -0.55 0.00 0.61 0.68 0.00 0.00 175.17 176.03 1wx6 n GLY 78 N 4.86 -1.83 0.00 2.12 0.00 0.17 -4.26 105.19 106.26 1wx6 n GLY 78 Ca -0.09 -1.51 0.06 0.00 0.00 0.00 0.00 46.02 44.48 1wx6 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wx6 n PRO 79 N -2.25 0.49 -1.87 1.61 -0.04 -1.26 -4.68 135.00 126.99 1wx6 n PRO 79 Ca -0.00 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.38 1wx6 n PRO 79 Cb 0.00 -1.37 -0.01 0.00 -0.04 0.00 0.00 33.50 32.07 1wx6 n PRO 79 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wx6 n ALA 80 N -0.87 -0.20 -2.80 0.55 0.00 -1.26 -5.01 120.51 110.91 1wx6 n ALA 80 Ca 0.09 0.09 -0.10 0.00 0.00 0.00 0.00 53.44 53.51 1wx6 n ALA 80 Cb 0.04 -1.15 -0.07 0.00 0.00 0.00 0.00 19.45 18.28 1wx6 n ALA 80 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.50 177.02 1wx6 s LEU 81 N -2.19 1.04 0.30 0.00 0.05 -1.26 -5.16 118.68 111.46 1wx6 s LEU 81 Ca 0.00 -0.43 -0.26 0.00 0.05 0.00 0.00 54.13 53.48 1wx6 s LEU 81 Cb 0.00 1.30 -0.10 0.00 -2.05 0.00 0.00 46.19 45.35 1wx6 s LEU 81 CO 0.00 -0.72 0.92 -1.00 -0.55 0.00 0.00 176.35 175.01 1wx6 s HIS 82 N -3.42 3.74 0.41 3.48 3.76 -1.26 -5.03 115.29 116.97 1wx6 s HIS 82 Ca 0.01 1.77 -0.25 0.00 -0.15 0.00 0.00 55.06 56.44 1wx6 s HIS 82 Cb 0.02 -2.90 -0.08 0.00 1.11 0.00 0.00 32.58 30.73 1wx6 s HIS 82 CO -0.09 0.26 1.19 -1.25 -0.85 0.00 0.00 174.74 174.00 1wx6 s PRO 83 N -1.90 4.01 -0.17 8.40 0.04 -1.26 -4.97 135.00 139.15 1wx6 s PRO 83 Ca 0.48 1.87 0.18 0.00 0.04 0.00 0.00 61.00 63.57 1wx6 s PRO 83 Cb -0.20 -2.66 0.45 0.00 0.04 0.00 0.00 34.50 32.13 1wx6 s PRO 83 CO 0.25 -0.37 1.18 0.00 0.04 0.00 0.00 177.00 178.10 1wx6 n ALA 84 N 0.02 3.27 -2.66 8.56 0.00 -1.26 -5.05 120.51 123.39 1wx6 n ALA 84 Ca 0.05 -2.97 -0.30 0.00 0.00 0.00 0.00 53.44 50.21 1wx6 n ALA 84 Cb 0.46 -0.58 -0.16 0.00 0.00 0.00 0.00 19.45 19.17 1wx6 n ALA 84 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 1wx6 s HIS 85 N -2.36 2.25 0.10 0.00 5.65 -1.26 -5.14 115.29 114.53 1wx6 s HIS 85 Ca 0.37 -0.60 0.03 0.00 0.25 0.00 0.00 55.06 55.10 1wx6 s HIS 85 Cb 0.37 -1.47 -0.04 0.00 -1.18 0.00 0.00 32.58 30.26 1wx6 s HIS 85 CO -0.08 -0.16 -0.09 -1.12 -0.65 0.00 0.00 174.74 172.64 1wx6 s SER 86 N -0.24 1.31 0.00 9.88 0.01 -1.26 -5.05 113.70 118.36 1wx6 s SER 86 Ca -0.00 -0.86 0.00 0.00 1.31 0.00 0.00 55.95 56.40 1wx6 s SER 86 Cb -0.12 0.04 0.00 0.00 0.21 0.00 0.00 66.02 66.15 1wx6 s SER 86 CO 0.02 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 173.96 1wx6 n GLY 87 N 0.41 -1.32 3.76 3.44 0.00 -1.26 -5.13 105.19 105.08 1wx6 n GLY 87 Ca -0.15 0.48 -0.41 0.00 0.00 0.00 0.00 46.02 45.94 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 4.44 0.31 1.61 0.04 -1.26 -5.02 135.00 135.13 1wx6 s PRO 88 Ca 0.00 2.06 -0.22 0.00 0.04 0.00 0.00 61.00 62.88 1wx6 s PRO 88 Cb 0.00 -3.14 -0.09 0.00 0.04 0.00 0.00 34.50 31.30 1wx6 s PRO 88 CO 0.00 -0.11 0.85 0.45 0.04 0.00 0.00 177.00 178.23 1wx6 s SER 89 N -0.30 7.10 -0.02 6.66 0.15 -1.26 -5.08 113.70 120.96 1wx6 s SER 89 Ca 0.50 1.61 -0.04 0.00 0.70 0.00 0.00 55.95 58.72 1wx6 s SER 89 Cb -0.37 -2.50 0.00 0.00 -1.71 0.00 0.00 66.02 61.45 1wx6 s SER 89 CO 0.45 -0.11 0.09 -0.55 1.20 0.00 0.00 173.24 174.31 1wx6 s SER 90 N -1.82 -0.00 0.00 5.45 0.15 -1.26 -5.31 113.70 110.90 1wx6 s SER 90 Ca 0.51 -0.05 0.25 0.00 0.70 0.00 0.00 55.95 57.36 1wx6 s SER 90 Cb -0.15 0.19 1.52 0.00 -1.71 0.00 0.00 66.02 65.87 1wx6 s SER 90 CO 0.20 -0.18 1.88 0.61 1.20 0.00 0.00 173.24 176.95