#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s9x s ILE 1 N 0.00 3.59 0.02 1.12 -0.00 -1.26 -5.07 121.20 119.60 1s9x s ILE 1 Ca 0.00 0.75 0.03 0.00 -0.00 0.00 0.00 60.65 61.43 1s9x s ILE 1 Cb 0.00 -3.28 -0.02 0.00 -0.00 0.00 0.00 42.46 39.16 1s9x s ILE 1 CO 0.00 -0.44 -0.08 -1.10 -0.00 0.00 0.00 174.94 173.31 1s9x s GLN 2 N -4.06 0.58 -0.08 0.37 -0.21 -1.26 -4.69 119.66 110.30 1s9x s GLN 2 Ca 0.65 -0.56 0.01 0.00 0.02 0.00 0.00 55.36 55.49 1s9x s GLN 2 Cb -0.18 -0.48 0.02 0.00 1.00 0.00 0.00 33.01 33.37 1s9x s GLN 2 CO 0.38 0.11 -0.11 1.03 -2.12 0.00 0.00 175.29 174.59 1s9x s ARG 3 N -0.97 1.61 0.22 2.91 3.00 -0.53 -4.94 118.95 120.25 1s9x s ARG 3 Ca -0.03 -0.35 -0.30 0.00 0.00 0.00 0.00 55.73 55.05 1s9x s ARG 3 Cb -0.07 -1.43 -0.08 0.00 0.00 0.00 0.00 34.95 33.37 1s9x s ARG 3 CO 0.00 -0.06 1.14 -0.08 0.00 0.00 0.00 175.30 176.30 1s9x s THR 4 N 0.98 3.60 0.41 0.02 -1.32 -1.26 -2.15 115.64 115.92 1s9x s THR 4 Ca -0.09 1.45 -0.26 0.00 -1.21 0.00 0.00 61.69 61.58 1s9x s THR 4 Cb -0.15 -3.92 -0.08 0.00 -1.51 0.00 0.00 72.50 66.83 1s9x s THR 4 CO 0.00 0.28 1.29 -2.16 -2.21 0.00 0.00 174.62 171.81 1s9x s PRO 5 N -0.72 3.94 0.08 7.08 0.04 -1.26 -4.34 135.00 139.81 1s9x s PRO 5 Ca 0.49 2.11 -0.10 0.00 0.04 0.00 0.00 61.00 63.54 1s9x s PRO 5 Cb -0.32 -2.72 -0.06 0.00 0.04 0.00 0.00 34.50 31.45 1s9x s PRO 5 CO 0.38 -0.50 0.40 0.15 0.04 0.00 0.00 177.00 177.47 1s9x s LYS 6 N -2.28 3.76 0.07 4.56 1.02 0.99 -4.88 119.74 122.98 1s9x s LYS 6 Ca 0.58 0.17 0.09 0.00 0.02 0.00 0.00 55.97 56.82 1s9x s LYS 6 Cb -0.37 -3.00 -0.03 0.00 -0.52 0.00 0.00 37.83 33.91 1s9x s LYS 6 CO 0.47 0.56 -0.24 0.42 -0.92 0.00 0.00 175.35 175.64 1s9x s ILE 7 N -1.40 1.97 -0.21 2.17 -1.09 -1.26 -1.91 121.20 119.47 1s9x s ILE 7 Ca 0.33 -1.44 -0.07 0.00 -2.23 0.00 0.00 60.65 57.23 1s9x s ILE 7 Cb -0.14 -1.72 0.09 0.00 -1.58 0.00 0.00 42.46 39.12 1s9x s ILE 7 CO 0.18 0.20 0.45 -1.10 -1.23 0.00 0.00 174.94 173.43 1s9x s GLN 8 N -1.50 0.36 -0.29 2.79 -0.21 -0.95 -5.00 119.66 114.85 1s9x s GLN 8 Ca 0.10 1.07 -0.03 0.00 0.02 0.00 0.00 55.36 56.52 1s9x s GLN 8 Cb -0.10 0.36 0.04 0.00 1.00 0.00 0.00 33.01 34.32 1s9x s GLN 8 CO 0.03 -0.24 0.01 0.08 -2.12 0.00 0.00 175.29 173.05 1s9x s VAL 9 N 2.54 3.14 0.33 1.09 1.01 -1.26 -0.97 120.40 126.27 1s9x s VAL 9 Ca -0.03 -1.23 0.07 0.00 0.00 0.00 0.00 61.98 60.79 1s9x s VAL 9 Cb -0.12 -2.74 -0.02 0.00 0.00 0.00 0.00 36.38 33.50 1s9x s VAL 9 CO -0.13 -0.04 0.31 0.00 0.00 0.00 0.00 175.10 175.23 1s9x n TYR 10 N 4.67 -0.88 -4.20 5.22 4.11 -0.92 -4.31 117.16 120.86 1s9x n TYR 10 Ca -0.14 -2.73 -0.23 0.00 -0.00 0.00 0.00 57.90 54.80 1s9x n TYR 10 Cb 0.45 0.32 -0.07 0.00 -0.00 0.00 0.00 39.34 40.04 1s9x n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1s9x s SER 11 N -3.29 4.61 0.03 9.48 1.04 -1.26 -0.17 113.70 124.13 1s9x s SER 11 Ca 0.38 -0.73 -0.18 0.00 0.48 0.00 0.00 55.95 55.90 1s9x s SER 11 Cb 0.02 -0.78 -0.21 0.00 0.10 0.00 0.00 66.02 65.15 1s9x s SER 11 CO 0.27 -0.17 1.17 -0.09 0.98 0.00 0.00 173.24 175.40 1s9x h ARG 12 N 1.70 0.49 -5.88 4.02 2.43 -1.76 -3.47 114.38 111.92 1s9x h ARG 12 Ca -0.44 -0.47 -0.62 0.00 -0.81 0.00 0.00 59.98 57.64 1s9x h ARG 12 Cb 1.25 0.12 -0.13 0.00 -0.42 0.00 0.00 29.97 30.78 1s9x h ARG 12 CO 0.62 1.10 -0.66 -1.01 -1.51 0.00 0.00 179.97 178.52 1s9x s HIS 13 N -3.43 2.43 0.00 2.20 3.76 -1.26 -5.04 115.29 113.95 1s9x s HIS 13 Ca -0.13 -0.53 -0.30 0.00 -0.15 0.00 0.00 55.06 53.95 1s9x s HIS 13 Cb 0.05 -1.47 -0.08 0.00 1.11 0.00 0.00 32.58 32.19 1s9x s HIS 13 CO 0.83 0.55 1.84 -1.25 -0.85 0.00 0.00 174.74 175.87 1s9x s PRO 14 N -3.64 4.16 0.16 8.40 0.04 -1.26 -4.90 135.00 137.96 1s9x s PRO 14 Ca 0.33 2.45 -0.33 0.00 0.04 0.00 0.00 61.00 63.49 1s9x s PRO 14 Cb 0.04 -4.08 -0.16 0.00 0.04 0.00 0.00 34.50 30.34 1s9x s PRO 14 CO 0.17 -0.91 1.04 0.00 0.04 0.00 0.00 177.00 177.34 1s9x n ALA 15 N 7.33 -1.49 -3.23 8.56 0.00 -1.26 -5.00 120.51 125.42 1s9x n ALA 15 Ca 0.19 0.47 -0.03 0.00 0.00 0.00 0.00 53.44 54.08 1s9x n ALA 15 Cb 0.42 -1.92 -0.03 0.00 0.00 0.00 0.00 19.45 17.91 1s9x n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1s9x s GLU 16 N -0.50 0.48 0.08 0.00 2.12 -1.26 -5.14 118.70 114.48 1s9x s GLU 16 Ca 0.73 0.41 -0.36 0.00 0.36 0.00 0.00 54.97 56.11 1s9x s GLU 16 Cb -0.91 -0.01 -0.18 0.00 0.26 0.00 0.00 34.13 33.28 1s9x s GLU 16 CO 0.54 -0.98 1.05 0.09 -0.54 0.00 0.00 175.26 175.43 1s9x n ASN 17 N 5.39 0.35 0.00 -1.70 3.02 -1.25 -1.80 115.26 119.28 1s9x n ASN 17 Ca 0.02 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.71 1s9x n ASN 17 Cb 0.51 -1.03 0.00 0.00 -0.61 0.00 0.00 39.78 38.66 1s9x n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s9x n GLY 18 N 1.85 2.14 3.45 7.41 0.00 0.12 -4.97 105.19 115.19 1s9x n GLY 18 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 1s9x n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s9x s LYS 19 N -0.65 3.49 0.38 1.61 1.02 -0.74 -4.98 119.74 119.86 1s9x s LYS 19 Ca 0.00 -0.60 -0.25 0.00 0.02 0.00 0.00 55.97 55.15 1s9x s LYS 19 Cb 0.00 -2.77 -0.12 0.00 -0.52 0.00 0.00 37.83 34.42 1s9x s LYS 19 CO 0.00 0.26 0.87 0.45 -0.92 0.00 0.00 175.35 176.01 1s9x n SER 20 N 3.45 0.63 -2.31 2.83 2.88 -1.26 -4.18 113.62 115.66 1s9x n SER 20 Ca -0.18 1.05 -0.06 0.00 -1.33 0.00 0.00 58.87 58.35 1s9x n SER 20 Cb 0.53 -1.26 0.02 0.00 -0.75 0.00 0.00 64.21 62.75 1s9x n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1s9x n ASN 21 N 0.95 -1.62 -4.24 -3.46 2.85 0.22 -4.97 115.26 105.00 1s9x n ASN 21 Ca 0.10 -2.10 -0.29 0.00 -0.11 0.00 0.00 54.58 52.18 1s9x n ASN 21 Cb 0.37 2.69 -0.16 0.00 1.24 0.00 0.00 39.78 43.91 1s9x n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1s9x s PHE 22 N -4.03 2.14 -0.26 1.20 0.40 -1.26 0.29 117.98 116.46 1s9x s PHE 22 Ca 0.12 -0.53 -0.12 0.00 -0.60 0.00 0.00 56.93 55.80 1s9x s PHE 22 Cb -0.03 -1.40 -0.05 0.00 0.51 0.00 0.00 43.02 42.05 1s9x s PHE 22 CO 0.08 -0.13 0.22 -1.17 0.70 0.00 0.00 175.22 174.93 1s9x s LEU 23 N -0.30 4.06 0.14 -0.37 2.96 -0.61 -1.83 118.68 122.73 1s9x s LEU 23 Ca 0.02 0.10 0.07 0.00 -0.22 0.00 0.00 54.13 54.10 1s9x s LEU 23 Cb -0.11 -2.19 -0.04 0.00 0.50 0.00 0.00 46.19 44.35 1s9x s LEU 23 CO 0.01 -0.04 -0.02 0.20 -1.32 0.00 0.00 176.35 175.19 1s9x s ASN 24 N 1.49 4.76 -0.28 3.68 0.01 0.75 -2.21 114.94 123.14 1s9x s ASN 24 Ca 0.09 -0.34 -0.04 0.00 -0.71 0.00 0.00 52.86 51.86 1s9x s ASN 24 Cb -0.15 -1.02 0.10 0.00 0.41 0.00 0.00 41.25 40.58 1s9x s ASN 24 CO 0.09 0.13 0.12 0.00 -1.51 0.00 0.00 177.10 175.93 1s9x s TYR 26 N 2.08 3.22 -0.07 0.00 5.04 -0.15 -1.65 117.35 125.81 1s9x s TYR 26 Ca 0.08 0.13 0.02 0.00 -2.44 0.00 0.00 57.07 54.86 1s9x s TYR 26 Cb -0.16 -2.67 -0.03 0.00 0.35 0.00 0.00 41.96 39.45 1s9x s TYR 26 CO -0.34 -0.38 -0.10 0.14 -1.34 0.00 0.00 175.55 173.53 1s9x s VAL 27 N 2.08 3.40 0.27 3.14 -7.23 -0.84 -2.25 120.40 118.97 1s9x s VAL 27 Ca 0.13 -0.59 -0.10 0.00 -1.81 0.00 0.00 61.98 59.61 1s9x s VAL 27 Cb -0.16 -2.38 -0.00 0.00 0.56 0.00 0.00 36.38 34.40 1s9x s VAL 27 CO 0.11 0.58 0.47 -0.94 -0.31 0.00 0.00 175.10 175.02 1s9x s SER 28 N -0.62 0.11 0.00 4.85 1.04 -0.80 -1.71 113.70 116.56 1s9x s SER 28 Ca 0.09 -1.07 0.00 0.00 0.48 0.00 0.00 55.95 55.45 1s9x s SER 28 Cb -0.11 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.61 1s9x s SER 28 CO 0.01 -1.18 0.00 0.61 0.98 0.00 0.00 173.24 173.66 1s9x n GLY 29 N -0.42 0.40 3.93 7.32 0.00 -0.51 -0.00 105.19 115.91 1s9x n GLY 29 Ca -0.01 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 1s9x n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1s9x s PHE 30 N -2.08 3.30 -0.29 1.61 -0.71 -1.22 -4.45 117.98 114.14 1s9x s PHE 30 Ca 0.00 0.54 -0.19 0.00 -1.04 0.00 0.00 56.93 56.24 1s9x s PHE 30 Cb 0.00 -2.53 0.16 0.00 -1.21 0.00 0.00 43.02 39.44 1s9x s PHE 30 CO 0.00 -0.58 1.10 -1.58 -1.34 0.00 0.00 175.22 172.82 1s9x s HIS 31 N -2.81 -0.38 1.22 3.49 2.46 -0.91 -1.43 115.29 116.93 1s9x s HIS 31 Ca 0.51 0.81 -0.18 0.00 0.47 0.00 0.00 55.06 56.67 1s9x s HIS 31 Cb -0.10 0.30 0.29 0.00 -0.13 0.00 0.00 32.58 32.94 1s9x s HIS 31 CO 0.43 -0.19 1.04 -1.25 -2.47 0.00 0.00 174.74 172.30 1s9x s PRO 32 N 0.92 -1.37 0.48 2.88 0.04 -1.26 -1.45 135.00 135.23 1s9x s PRO 32 Ca -0.05 0.27 0.26 0.00 0.04 0.00 0.00 61.00 61.53 1s9x s PRO 32 Cb -0.04 -1.55 1.10 0.00 0.04 0.00 0.00 34.50 34.05 1s9x s PRO 32 CO -0.12 -3.88 1.90 0.66 0.04 0.00 0.00 177.00 175.59 1s9x h SER 33 N -2.71 0.00 -1.84 6.66 4.64 -1.98 -3.44 113.55 114.87 1s9x h SER 33 Ca -0.50 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.21 1s9x h SER 33 Cb 1.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 1s9x h SER 33 CO 0.41 0.17 1.40 -0.67 -0.87 0.00 0.00 176.83 177.26 1s9x n ASP 34 N -3.38 3.16 -3.66 4.97 2.03 -1.26 -4.93 116.55 113.48 1s9x n ASP 34 Ca -0.00 0.43 -0.14 0.00 0.52 0.00 0.00 54.79 55.59 1s9x n ASP 34 Cb 0.37 -1.47 -0.08 0.00 -0.72 0.00 0.00 41.12 39.23 1s9x n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 1s9x s ILE 35 N 7.10 0.01 -0.17 5.18 2.07 -1.26 -4.55 121.20 129.58 1s9x s ILE 35 Ca 1.00 -0.08 -0.03 0.00 -1.41 0.00 0.00 60.65 60.13 1s9x s ILE 35 Cb -0.50 -0.80 -0.02 0.00 0.13 0.00 0.00 42.46 41.27 1s9x s ILE 35 CO 0.41 -0.04 -0.05 -1.61 -1.91 0.00 0.00 174.94 171.74 1s9x s GLU 36 N -0.29 3.56 -0.04 3.50 2.02 -0.77 -5.00 118.70 121.67 1s9x s GLU 36 Ca -0.05 -0.57 0.02 0.00 0.02 0.00 0.00 54.97 54.39 1s9x s GLU 36 Cb -0.03 -2.89 0.01 0.00 0.10 0.00 0.00 34.13 31.31 1s9x s GLU 36 CO 0.03 0.13 -0.09 0.08 0.02 0.00 0.00 175.26 175.44 1s9x s VAL 37 N 0.63 0.84 0.05 2.63 1.01 -1.26 -0.28 120.40 124.02 1s9x s VAL 37 Ca -0.03 -0.34 0.04 0.00 0.00 0.00 0.00 61.98 61.65 1s9x s VAL 37 Cb -0.15 -0.78 -0.02 0.00 0.00 0.00 0.00 36.38 35.43 1s9x s VAL 37 CO 0.02 0.28 -0.12 -1.81 0.00 0.00 0.00 175.10 173.48 1s9x s ASP 38 N 0.55 1.34 -0.20 3.32 1.01 0.20 -4.97 116.67 117.91 1s9x s ASP 38 Ca -0.09 -0.50 -0.05 0.00 0.71 0.00 0.00 52.55 52.61 1s9x s ASP 38 Cb -0.13 -0.04 -0.03 0.00 1.01 0.00 0.00 42.92 43.73 1s9x s ASP 38 CO 0.02 -0.07 0.01 -0.76 0.21 0.00 0.00 175.17 174.58 1s9x s LEU 39 N -1.37 3.33 -0.09 1.23 1.02 -1.26 0.29 118.68 121.83 1s9x s LEU 39 Ca -0.03 -0.17 -0.01 0.00 0.02 0.00 0.00 54.13 53.94 1s9x s LEU 39 Cb -0.09 -1.85 -0.03 0.00 0.02 0.00 0.00 46.19 44.24 1s9x s LEU 39 CO 0.01 0.06 -0.05 -0.76 0.02 0.00 0.00 176.35 175.64 1s9x s LEU 40 N 1.00 3.25 -0.32 1.79 1.43 -1.05 -0.96 118.68 123.82 1s9x s LEU 40 Ca 0.02 -0.02 0.02 0.00 -1.03 0.00 0.00 54.13 53.13 1s9x s LEU 40 Cb -0.14 -1.73 0.09 0.00 0.03 0.00 0.00 46.19 44.43 1s9x s LEU 40 CO 0.02 0.32 0.02 -0.75 0.23 0.00 0.00 176.35 176.20 1s9x s LYS 41 N -0.56 1.85 -1.07 1.70 2.20 0.02 -2.18 119.74 121.70 1s9x s LYS 41 Ca 0.09 -1.67 -0.04 0.00 -0.36 0.00 0.00 55.97 53.99 1s9x s LYS 41 Cb -0.12 -3.17 0.00 0.00 -1.51 0.00 0.00 37.83 33.03 1s9x s LYS 41 CO 0.02 -0.83 0.91 0.09 -0.36 0.00 0.00 175.35 175.18 1s9x n ASN 42 N 4.38 -3.85 0.00 1.43 3.02 0.32 -3.06 115.26 117.50 1s9x n ASN 42 Ca -0.03 -0.48 0.00 0.00 -0.03 0.00 0.00 54.58 54.03 1s9x n ASN 42 Cb 0.42 -4.32 0.00 0.00 -0.61 0.00 0.00 39.78 35.27 1s9x n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s9x n GLY 43 N -1.44 2.96 3.80 7.41 0.00 -1.26 -5.00 105.19 111.67 1s9x n GLY 43 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 1s9x n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s9x s GLU 44 N -0.13 3.60 0.81 1.61 2.02 -1.17 -4.96 118.70 120.48 1s9x s GLU 44 Ca 0.00 -0.20 -0.12 0.00 0.02 0.00 0.00 54.97 54.67 1s9x s GLU 44 Cb 0.00 -3.20 0.09 0.00 0.10 0.00 0.00 34.13 31.12 1s9x s GLU 44 CO 0.00 0.62 1.16 -0.98 0.02 0.00 0.00 175.26 176.08 1s9x s ARG 45 N -0.59 1.70 0.01 1.61 1.70 -1.26 -0.80 118.95 121.32 1s9x s ARG 45 Ca 0.12 1.56 0.04 0.00 -0.47 0.00 0.00 55.73 56.97 1s9x s ARG 45 Cb -0.12 -1.80 -0.03 0.00 -0.57 0.00 0.00 34.95 32.43 1s9x s ARG 45 CO 0.02 -2.13 -0.08 0.42 -1.08 0.00 0.00 175.30 172.45 1s9x s ILE 46 N -2.44 3.55 -0.47 4.99 1.01 -0.14 -4.79 121.20 122.91 1s9x s ILE 46 Ca 0.69 -0.82 0.14 0.00 0.00 0.00 0.00 60.65 60.66 1s9x s ILE 46 Cb -0.24 -2.54 -0.17 0.00 0.01 0.00 0.00 42.46 39.52 1s9x s ILE 46 CO 0.52 0.39 0.51 1.21 0.00 0.00 0.00 174.94 177.58 1s9x n GLU 47 N 1.57 1.78 -0.22 2.79 4.07 -1.26 -4.43 120.64 124.94 1s9x n GLU 47 Ca -0.15 -0.04 0.00 0.00 -0.06 0.00 0.00 57.16 56.91 1s9x n GLU 47 Cb 0.52 -1.22 0.00 0.00 -0.06 0.00 0.00 31.44 30.69 1s9x n GLU 47 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 1s9x n LYS 48 N -1.53 1.00 -3.90 5.31 3.00 -1.26 -4.85 118.16 115.92 1s9x n LYS 48 Ca 0.01 0.00 -0.35 0.00 -0.00 0.00 0.00 58.31 57.97 1s9x n LYS 48 Cb 0.27 -1.00 -0.09 0.00 0.00 0.00 0.00 35.03 34.20 1s9x n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1s9x s VAL 49 N 0.01 4.98 0.37 3.15 1.01 -1.26 -4.68 120.40 123.97 1s9x s VAL 49 Ca 0.00 0.04 0.08 0.00 0.00 0.00 0.00 61.98 62.10 1s9x s VAL 49 Cb 0.00 -3.26 -0.06 0.00 0.00 0.00 0.00 36.38 33.06 1s9x s VAL 49 CO 0.00 0.44 0.05 -1.61 0.00 0.00 0.00 175.10 173.99 1s9x s GLU 50 N 0.45 2.10 0.04 2.72 2.02 -0.80 -4.95 118.70 120.28 1s9x s GLU 50 Ca 0.05 -1.82 -0.06 0.00 0.02 0.00 0.00 54.97 53.16 1s9x s GLU 50 Cb -0.12 -1.91 -0.01 0.00 0.10 0.00 0.00 34.13 32.19 1s9x s GLU 50 CO -0.00 0.05 0.11 -3.38 0.02 0.00 0.00 175.26 172.06 1s9x s HIS 51 N -2.56 0.18 1.01 1.61 -3.43 -1.26 -0.51 115.29 110.33 1s9x s HIS 51 Ca 0.36 -0.47 -0.14 0.00 -0.80 0.00 0.00 55.06 54.01 1s9x s HIS 51 Cb 0.02 -0.12 0.19 0.00 -1.43 0.00 0.00 32.58 31.24 1s9x s HIS 51 CO 0.20 -0.38 1.13 -1.54 -2.00 0.00 0.00 174.74 172.15 1s9x s SER 52 N -2.13 2.63 0.22 7.38 1.04 -0.66 -4.96 113.70 117.22 1s9x s SER 52 Ca -0.05 0.91 -0.30 0.00 0.48 0.00 0.00 55.95 57.00 1s9x s SER 52 Cb -0.01 -1.41 -0.08 0.00 0.10 0.00 0.00 66.02 64.61 1s9x s SER 52 CO -0.05 -3.10 1.11 -1.81 0.98 0.00 0.00 173.24 170.38 1s9x s ASP 53 N -3.87 7.26 -0.02 7.02 1.01 -1.26 -4.71 116.67 122.09 1s9x s ASP 53 Ca 0.67 2.17 -0.34 0.00 0.71 0.00 0.00 52.55 55.75 1s9x s ASP 53 Cb -0.14 -2.61 -0.12 0.00 1.01 0.00 0.00 42.92 41.05 1s9x s ASP 53 CO 0.55 -0.20 1.81 -0.11 0.21 0.00 0.00 175.17 177.44 1s9x n LEU 54 N 1.95 3.40 -4.34 1.23 7.94 -1.26 -4.94 117.00 120.98 1s9x n LEU 54 Ca 0.01 1.00 -0.21 0.00 -1.11 0.00 0.00 56.01 55.70 1s9x n LEU 54 Cb 0.45 -1.39 -0.08 0.00 0.53 0.00 0.00 43.42 42.93 1s9x n LEU 54 CO 0.54 -0.09 -0.13 -0.55 -1.11 0.00 0.00 177.39 176.05 1s9x s SER 55 N 3.33 1.96 0.11 1.96 0.15 -1.24 -5.05 113.70 114.92 1s9x s SER 55 Ca 0.89 -1.75 -0.13 0.00 0.70 0.00 0.00 55.95 55.66 1s9x s SER 55 Cb -0.68 0.56 0.02 0.00 -1.71 0.00 0.00 66.02 64.22 1s9x s SER 55 CO 0.48 -1.04 0.30 0.72 1.20 0.00 0.00 173.24 174.90 1s9x s PHE 56 N -3.38 -0.04 0.86 3.44 -0.12 -1.26 -1.82 117.98 115.66 1s9x s PHE 56 Ca 0.37 -0.32 -0.12 0.00 -0.05 0.00 0.00 56.93 56.81 1s9x s PHE 56 Cb 0.02 0.11 0.15 0.00 -0.63 0.00 0.00 43.02 42.68 1s9x s PHE 56 CO 0.25 -0.62 1.21 -1.12 -0.05 0.00 0.00 175.22 174.88 1s9x s SER 57 N -2.80 3.74 0.60 1.98 0.01 0.28 -4.91 113.70 112.61 1s9x s SER 57 Ca 0.04 0.25 0.30 0.00 1.31 0.00 0.00 55.95 57.85 1s9x s SER 57 Cb 0.03 -0.49 1.74 0.00 0.21 0.00 0.00 66.02 67.51 1s9x s SER 57 CO -0.11 -2.32 2.13 0.50 0.41 0.00 0.00 173.24 173.84 1s9x h LYS 58 N -1.23 0.00 -0.49 12.44 3.64 -2.03 -0.27 116.57 128.63 1s9x h LYS 58 Ca -0.43 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 1s9x h LYS 58 Cb 1.26 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.08 1s9x h LYS 58 CO 0.45 0.00 0.00 -0.40 -2.27 0.00 0.00 179.45 177.23 1s9x n ASP 59 N -3.69 2.60 0.00 4.20 5.68 -1.26 -4.90 116.55 119.18 1s9x n ASP 59 Ca 0.01 -2.09 0.00 0.00 -0.50 0.00 0.00 54.79 52.21 1s9x n ASP 59 Cb 0.28 -0.35 0.00 0.00 -1.14 0.00 0.00 41.12 39.92 1s9x n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1s9x n TRP 60 N 0.73 0.00 -2.83 2.11 7.02 -0.11 -5.00 117.44 119.36 1s9x n TRP 60 Ca 0.15 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.27 1s9x n TRP 60 Cb 0.44 -0.49 -0.06 0.00 -2.42 0.00 0.00 31.31 28.78 1s9x n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1s9x s SER 61 N -2.20 7.25 0.47 -0.99 1.04 -1.26 -4.80 113.70 113.21 1s9x s SER 61 Ca 0.00 1.76 -0.01 0.00 0.48 0.00 0.00 55.95 58.18 1s9x s SER 61 Cb 0.00 -2.55 -0.01 0.00 0.10 0.00 0.00 66.02 63.56 1s9x s SER 61 CO 0.00 -0.09 0.71 -0.36 0.98 0.00 0.00 173.24 174.48 1s9x s PHE 62 N -1.68 3.27 -0.21 5.02 0.08 -0.51 -0.55 117.98 123.39 1s9x s PHE 62 Ca 0.51 0.35 -0.17 0.00 0.12 0.00 0.00 56.93 57.75 1s9x s PHE 62 Cb -0.17 -2.37 0.06 0.00 -0.57 0.00 0.00 43.02 39.97 1s9x s PHE 62 CO 0.22 -0.41 0.53 1.52 -0.10 0.00 0.00 175.22 176.98 1s9x s TYR 63 N -2.63 -0.65 0.08 0.36 -0.85 -0.75 -1.43 117.35 111.48 1s9x s TYR 63 Ca 0.49 1.50 0.04 0.00 -0.52 0.00 0.00 57.07 58.58 1s9x s TYR 63 Cb -0.10 0.27 -0.03 0.00 0.38 0.00 0.00 41.96 42.47 1s9x s TYR 63 CO 0.40 -0.32 -0.11 -0.51 -1.52 0.00 0.00 175.55 173.48 1s9x s LEU 64 N 0.64 2.35 -0.25 -3.49 1.43 -0.70 -3.62 118.68 115.04 1s9x s LEU 64 Ca -0.03 -0.72 0.03 0.00 -1.03 0.00 0.00 54.13 52.38 1s9x s LEU 64 Cb -0.05 -0.34 0.05 0.00 0.03 0.00 0.00 46.19 45.89 1s9x s LEU 64 CO -0.04 -0.20 -0.12 -0.22 0.23 0.00 0.00 176.35 176.00 1s9x s LEU 65 N -2.11 3.27 -0.12 1.79 2.96 -1.26 -1.98 118.68 121.23 1s9x s LEU 65 Ca 0.01 -1.30 -0.12 0.00 -0.22 0.00 0.00 54.13 52.50 1s9x s LEU 65 Cb -0.06 -1.54 -0.05 0.00 0.50 0.00 0.00 46.19 45.04 1s9x s LEU 65 CO 0.01 -0.17 0.26 -0.31 -1.32 0.00 0.00 176.35 174.83 1s9x s TYR 66 N 1.13 3.55 0.20 5.38 1.51 -0.66 -1.65 117.35 126.81 1s9x s TYR 66 Ca -0.07 0.64 -0.08 0.00 -1.01 0.00 0.00 57.07 56.55 1s9x s TYR 66 Cb -0.19 -2.21 -0.02 0.00 -0.11 0.00 0.00 41.96 39.43 1s9x s TYR 66 CO -0.06 0.46 0.31 1.52 -1.11 0.00 0.00 175.55 176.66 1s9x s TYR 67 N -0.25 0.59 -0.29 2.71 1.13 0.34 -0.54 117.35 121.02 1s9x s TYR 67 Ca 0.17 -0.92 -0.17 0.00 -1.41 0.00 0.00 57.07 54.74 1s9x s TYR 67 Cb -0.13 -0.11 0.17 0.00 -1.10 0.00 0.00 41.96 40.79 1s9x s TYR 67 CO 0.05 -0.79 1.12 -0.08 -2.51 0.00 0.00 175.55 173.34 1s9x s THR 68 N -4.03 0.00 0.79 -3.49 -1.32 -0.94 -1.90 115.64 104.75 1s9x s THR 68 Ca 0.25 0.00 -0.14 0.00 -1.21 0.00 0.00 61.69 60.58 1s9x s THR 68 Cb 0.03 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 70.07 1s9x s THR 68 CO 0.06 0.00 1.02 1.21 -2.21 0.00 0.00 174.62 174.70 1s9x n GLU 69 N 3.27 0.24 -3.61 7.08 2.13 -1.26 -1.57 120.64 126.92 1s9x n GLU 69 Ca -0.17 0.15 0.01 0.00 0.66 0.00 0.00 57.16 57.81 1s9x n GLU 69 Cb 0.57 -2.29 -0.01 0.00 0.27 0.00 0.00 31.44 29.99 1s9x n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1s9x s PHE 70 N -2.04 -0.04 -0.23 4.31 -0.71 0.15 -4.79 117.98 114.62 1s9x s PHE 70 Ca 0.71 -0.04 0.01 0.00 -1.04 0.00 0.00 56.93 56.57 1s9x s PHE 70 Cb -0.30 0.54 0.06 0.00 -1.21 0.00 0.00 43.02 42.10 1s9x s PHE 70 CO 0.53 -0.22 -0.05 0.99 -1.34 0.00 0.00 175.22 175.12 1s9x s THR 71 N -2.36 1.48 0.36 -4.49 2.01 -1.26 0.71 115.64 112.08 1s9x s THR 71 Ca 0.14 -1.14 -0.28 0.00 0.31 0.00 0.00 61.69 60.71 1s9x s THR 71 Cb 0.04 -1.73 -0.11 0.00 0.01 0.00 0.00 72.50 70.72 1s9x s THR 71 CO -0.04 -0.07 1.40 -2.16 -0.69 0.00 0.00 174.62 173.05 1s9x s PRO 72 N 1.43 4.23 0.01 4.92 0.04 -1.26 -4.72 135.00 139.65 1s9x s PRO 72 Ca -0.05 2.39 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1s9x s PRO 72 Cb -0.18 -3.01 -0.00 0.00 0.04 0.00 0.00 34.50 31.34 1s9x s PRO 72 CO -0.06 -0.36 0.01 0.25 0.04 0.00 0.00 177.00 176.87 1s9x n THR 73 N 0.62 0.00 -0.02 1.26 -2.24 -1.26 0.11 114.28 112.75 1s9x n THR 73 Ca 0.01 -0.09 0.01 0.00 -2.27 0.00 0.00 64.05 61.70 1s9x n THR 73 Cb 0.41 0.04 -0.13 0.00 -2.10 0.00 0.00 70.33 68.55 1s9x n THR 73 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 1s9x n GLU 74 N -0.03 0.65 0.00 -0.78 4.07 -1.26 -4.37 120.64 118.92 1s9x n GLU 74 Ca -0.00 0.03 0.10 0.00 -0.06 0.00 0.00 57.16 57.23 1s9x n GLU 74 Cb 0.02 -1.64 -0.11 0.00 -0.06 0.00 0.00 31.44 29.66 1s9x n GLU 74 CO 0.00 0.00 0.00 0.36 -0.06 0.00 0.00 177.13 177.43 1s9x n LYS 75 N -2.66 0.18 -3.29 5.31 0.00 -1.26 -4.92 118.16 111.52 1s9x n LYS 75 Ca -0.15 -0.09 -0.39 0.00 -0.00 0.00 0.00 58.31 57.68 1s9x n LYS 75 Cb 0.85 -1.49 -0.08 0.00 -0.00 0.00 0.00 35.03 34.31 1s9x n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1s9x s ASP 76 N -2.93 6.42 -0.11 -5.58 1.01 -1.26 -5.03 116.67 109.19 1s9x s ASP 76 Ca 0.09 0.50 -0.02 0.00 0.71 0.00 0.00 52.55 53.82 1s9x s ASP 76 Cb 0.16 -2.26 -0.03 0.00 1.01 0.00 0.00 42.92 41.80 1s9x s ASP 76 CO 0.83 -0.22 -0.01 -1.61 0.21 0.00 0.00 175.17 174.37 1s9x s GLU 77 N 2.00 3.19 0.38 8.23 0.41 -1.26 -4.69 118.70 126.96 1s9x s GLU 77 Ca 0.20 -0.45 0.05 0.00 -0.41 0.00 0.00 54.97 54.35 1s9x s GLU 77 Cb -0.15 -2.82 -0.06 0.00 -1.78 0.00 0.00 34.13 29.31 1s9x s GLU 77 CO 0.09 0.55 0.04 0.71 -0.49 0.00 0.00 175.26 176.17 1s9x s TYR 78 N -0.47 2.12 0.04 1.61 1.51 -1.26 0.12 117.35 121.01 1s9x s TYR 78 Ca 0.08 -0.90 -0.05 0.00 -1.01 0.00 0.00 57.07 55.19 1s9x s TYR 78 Cb -0.12 -1.46 0.02 0.00 -0.11 0.00 0.00 41.96 40.28 1s9x s TYR 78 CO 0.02 0.14 0.24 0.00 -1.11 0.00 0.00 175.55 174.84 1s9x n ALA 79 N -0.86 -0.63 -3.75 3.71 0.00 -0.93 -0.23 120.51 117.82 1s9x n ALA 79 Ca -0.05 -0.23 -0.23 0.00 0.00 0.00 0.00 53.44 52.93 1s9x n ALA 79 Cb 0.67 0.12 -0.17 0.00 0.00 0.00 0.00 19.45 20.06 1s9x n ALA 79 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s9x s ARG 81 N 1.66 4.00 -0.07 0.00 3.52 0.14 -2.43 118.95 125.77 1s9x s ARG 81 Ca 0.01 -0.07 0.03 0.00 -0.13 0.00 0.00 55.73 55.58 1s9x s ARG 81 Cb -0.13 -3.66 0.00 0.00 -1.56 0.00 0.00 34.95 29.61 1s9x s ARG 81 CO -0.04 -0.24 -0.17 0.08 -0.81 0.00 0.00 175.30 174.11 1s9x s VAL 82 N 1.97 1.50 0.06 7.11 1.01 -0.15 0.58 120.40 132.47 1s9x s VAL 82 Ca 0.13 -0.71 0.08 0.00 0.00 0.00 0.00 61.98 61.47 1s9x s VAL 82 Cb -0.16 -1.32 -0.03 0.00 0.00 0.00 0.00 36.38 34.88 1s9x s VAL 82 CO 0.10 0.43 -0.21 0.21 0.00 0.00 0.00 175.10 175.63 1s9x s ASN 83 N 0.39 2.53 -0.14 3.32 3.84 0.61 -0.95 114.94 124.54 1s9x s ASN 83 Ca -0.13 -0.56 -0.29 0.00 0.21 0.00 0.00 52.86 52.09 1s9x s ASN 83 Cb -0.15 -0.20 0.09 0.00 -0.55 0.00 0.00 41.25 40.45 1s9x s ASN 83 CO 0.05 0.14 0.83 -2.28 -2.79 0.00 0.00 177.10 173.05 1s9x s HIS 84 N -0.88 -0.56 0.51 0.43 5.65 -1.26 -1.84 115.29 117.34 1s9x s HIS 84 Ca 0.08 1.06 0.38 0.00 0.25 0.00 0.00 55.06 56.83 1s9x s HIS 84 Cb -0.09 0.40 1.54 0.00 -1.18 0.00 0.00 32.58 33.25 1s9x s HIS 84 CO 0.02 -0.45 1.69 -0.24 -0.65 0.00 0.00 174.74 175.11 1s9x h VAL 85 N 3.04 0.23 -0.00 0.89 3.04 -1.95 1.08 116.25 122.57 1s9x h VAL 85 Ca -0.24 -0.02 0.00 0.00 -1.01 0.00 0.00 66.70 65.43 1s9x h VAL 85 Cb 1.15 0.16 0.00 0.00 -2.01 0.00 0.00 31.29 30.60 1s9x h VAL 85 CO 0.29 0.01 -0.03 0.35 -1.01 0.00 0.00 177.57 177.18 1s9x n THR 86 N -4.26 0.00 -4.66 3.17 -2.24 -1.26 -4.78 114.28 100.26 1s9x n THR 86 Ca 0.34 -0.05 -0.33 0.00 -2.27 0.00 0.00 64.05 61.74 1s9x n THR 86 Cb 1.50 -0.25 -0.12 0.00 -2.10 0.00 0.00 70.33 69.36 1s9x n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1s9x s LEU 87 N -2.24 3.03 0.00 3.22 1.43 0.37 -4.96 118.68 119.54 1s9x s LEU 87 Ca 0.38 -0.13 0.25 0.00 -1.03 0.00 0.00 54.13 53.59 1s9x s LEU 87 Cb 0.21 -1.67 0.44 0.00 0.03 0.00 0.00 46.19 45.20 1s9x s LEU 87 CO 0.41 0.28 1.37 -1.54 0.23 0.00 0.00 176.35 177.10 1s9x n SER 88 N 2.74 0.95 -3.69 2.29 3.41 -1.26 -4.62 113.62 113.45 1s9x n SER 88 Ca -0.18 -0.75 -0.11 0.00 -0.26 0.00 0.00 58.87 57.57 1s9x n SER 88 Cb 0.53 0.33 -0.12 0.00 -0.26 0.00 0.00 64.21 64.69 1s9x n SER 88 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1s9x s GLN 89 N -2.75 0.26 -0.37 4.33 0.74 -1.26 -5.10 119.66 115.51 1s9x s GLN 89 Ca 0.17 0.75 -0.38 0.00 0.05 0.00 0.00 55.36 55.95 1s9x s GLN 89 Cb 0.18 0.01 -0.14 0.00 1.10 0.00 0.00 33.01 34.16 1s9x s GLN 89 CO 0.64 -0.21 2.11 -2.30 -0.55 0.00 0.00 175.29 174.97 1s9x n PRO 90 N 4.76 0.82 -2.79 1.67 -0.02 -1.26 -4.88 135.00 133.30 1s9x n PRO 90 Ca -0.16 0.24 -0.39 0.00 -2.02 0.00 0.00 63.50 61.16 1s9x n PRO 90 Cb 0.52 -2.17 -0.06 0.00 -0.02 0.00 0.00 33.50 31.77 1s9x n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1s9x s LYS 91 N 5.75 4.78 -0.03 -0.52 2.20 -0.13 -4.81 119.74 126.98 1s9x s LYS 91 Ca 1.10 1.41 0.07 0.00 -0.36 0.00 0.00 55.97 58.20 1s9x s LYS 91 Cb -1.05 -3.21 -0.02 0.00 -1.51 0.00 0.00 37.83 32.04 1s9x s LYS 91 CO 0.56 0.50 -0.26 0.42 -0.36 0.00 0.00 175.35 176.21 1s9x s ILE 92 N -1.24 2.07 -0.31 5.43 1.01 -1.26 -0.98 121.20 125.93 1s9x s ILE 92 Ca 0.41 -1.09 -0.01 0.00 0.00 0.00 0.00 60.65 59.96 1s9x s ILE 92 Cb -0.25 -1.72 0.10 0.00 0.01 0.00 0.00 42.46 40.60 1s9x s ILE 92 CO 0.30 0.58 0.10 -0.69 0.00 0.00 0.00 174.94 175.23 1s9x s VAL 93 N -0.49 0.81 0.45 2.92 1.01 -1.02 -4.94 120.40 119.13 1s9x s VAL 93 Ca 0.06 -1.34 -0.25 0.00 0.00 0.00 0.00 61.98 60.45 1s9x s VAL 93 Cb -0.11 -1.61 -0.09 0.00 0.00 0.00 0.00 36.38 34.57 1s9x s VAL 93 CO 0.00 -0.67 1.42 0.29 0.00 0.00 0.00 175.10 176.14 1s9x n LYS 94 N 4.88 2.23 -2.26 2.72 5.02 -1.26 -2.33 118.16 127.15 1s9x n LYS 94 Ca -0.02 0.79 -0.41 0.00 -2.02 0.00 0.00 58.31 56.65 1s9x n LYS 94 Cb 0.42 -2.61 -0.03 0.00 -0.02 0.00 0.00 35.03 32.79 1s9x n LYS 94 CO 0.00 0.00 0.00 -0.46 -0.52 0.00 0.00 177.40 176.42 1s9x s TRP 95 N -1.19 3.30 -0.13 2.13 -0.00 0.68 -4.88 118.94 118.85 1s9x s TRP 95 Ca 0.61 1.31 0.01 0.00 -0.00 0.00 0.00 56.10 58.03 1s9x s TRP 95 Cb -0.46 -3.55 0.02 0.00 -0.00 0.00 0.00 33.47 29.48 1s9x s TRP 95 CO 0.58 -1.65 -0.14 0.34 -0.00 0.00 0.00 176.95 176.08 1s9x s ASP 96 N 0.18 2.51 0.10 5.86 -1.08 -1.26 -4.79 116.67 118.18 1s9x s ASP 96 Ca 0.55 -0.44 -0.33 0.00 -0.52 0.00 0.00 52.55 51.81 1s9x s ASP 96 Cb -0.35 -1.10 -0.14 0.00 -1.46 0.00 0.00 42.92 39.87 1s9x s ASP 96 CO 0.39 -0.03 1.59 0.03 0.52 0.00 0.00 175.17 177.66 1s9x h ARG 97 N 7.78 -0.78 -2.18 4.34 3.08 -1.95 -3.03 114.38 121.65 1s9x h ARG 97 Ca -0.34 0.05 -0.26 0.00 0.07 0.00 0.00 59.98 59.50 1s9x h ARG 97 Cb 1.15 0.18 -0.05 0.00 0.08 0.00 0.00 29.97 31.33 1s9x h ARG 97 CO 0.50 -0.52 0.30 -3.47 -1.07 0.00 0.00 179.97 175.70 1s9x n ASP 98 N -5.50 5.72 0.00 7.04 4.64 -1.26 -4.90 116.55 122.29 1s9x n ASP 98 Ca -0.10 -2.48 0.00 0.00 -1.38 0.00 0.00 54.79 50.83 1s9x n ASP 98 Cb 0.41 -1.42 0.00 0.00 -1.04 0.00 0.00 41.12 39.07 1s9x n ASP 98 CO 0.00 0.00 0.00 0.23 -0.82 0.00 0.00 177.20 176.61