#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3giv s ILE 1 N 0.00 2.16 -0.04 3.17 1.01 -1.26 -5.01 121.20 121.23 3giv s ILE 1 Ca 0.00 0.12 -0.01 0.00 0.00 0.00 0.00 60.65 60.76 3giv s ILE 1 Cb 0.00 -3.08 0.03 0.00 0.01 0.00 0.00 42.46 39.42 3giv s ILE 1 CO 0.00 0.01 0.03 -1.10 0.00 0.00 0.00 174.94 173.88 3giv s GLN 2 N 0.55 0.15 -0.06 2.79 -0.21 -1.26 -4.28 119.66 117.34 3giv s GLN 2 Ca 0.70 0.20 0.04 0.00 0.02 0.00 0.00 55.36 56.32 3giv s GLN 2 Cb -0.48 -0.52 0.00 0.00 1.00 0.00 0.00 33.01 33.01 3giv s GLN 2 CO 0.38 -0.23 -0.17 1.03 -2.12 0.00 0.00 175.29 174.17 3giv s ARG 3 N 1.56 2.04 0.28 2.91 0.52 0.91 -4.92 118.95 122.25 3giv s ARG 3 Ca -0.02 -0.61 -0.29 0.00 -0.52 0.00 0.00 55.73 54.28 3giv s ARG 3 Cb -0.13 -1.68 -0.09 0.00 0.52 0.00 0.00 34.95 33.57 3giv s ARG 3 CO -0.03 0.17 1.08 0.99 0.02 0.00 0.00 175.30 177.53 3giv s THR 4 N 0.28 3.56 0.38 0.02 2.01 -1.26 -1.94 115.64 118.69 3giv s THR 4 Ca -0.10 1.55 -0.26 0.00 0.31 0.00 0.00 61.69 63.19 3giv s THR 4 Cb -0.14 -3.98 -0.09 0.00 0.01 0.00 0.00 72.50 68.30 3giv s THR 4 CO 0.04 0.35 1.19 -2.16 -0.69 0.00 0.00 174.62 173.35 3giv s PRO 5 N -1.48 4.16 0.36 4.92 0.04 -1.26 -4.21 135.00 137.53 3giv s PRO 5 Ca 0.45 1.91 -0.15 0.00 0.04 0.00 0.00 61.00 63.25 3giv s PRO 5 Cb -0.31 -2.80 -0.09 0.00 0.04 0.00 0.00 34.50 31.35 3giv s PRO 5 CO 0.39 -0.25 0.78 0.15 0.04 0.00 0.00 177.00 178.12 3giv s LYS 6 N -2.12 3.99 -0.04 4.56 1.02 0.97 -4.89 119.74 123.24 3giv s LYS 6 Ca 0.54 0.70 -0.00 0.00 0.02 0.00 0.00 55.97 57.24 3giv s LYS 6 Cb -0.33 -2.38 0.03 0.00 -0.52 0.00 0.00 37.83 34.63 3giv s LYS 6 CO 0.42 0.08 0.00 0.42 -0.92 0.00 0.00 175.35 175.35 3giv s ILE 7 N -2.10 0.21 -0.08 2.17 1.01 -1.26 -1.48 121.20 119.66 3giv s ILE 7 Ca 0.55 0.12 0.04 0.00 0.00 0.00 0.00 60.65 61.36 3giv s ILE 7 Cb -0.10 -0.33 0.00 0.00 0.01 0.00 0.00 42.46 42.04 3giv s ILE 7 CO 0.20 0.18 -0.21 -1.10 0.00 0.00 0.00 174.94 174.01 3giv s GLN 8 N 1.35 2.59 -0.15 2.79 -0.21 -0.35 -5.00 119.66 120.68 3giv s GLN 8 Ca -0.05 -0.75 -0.00 0.00 0.02 0.00 0.00 55.36 54.58 3giv s GLN 8 Cb -0.13 -2.02 -0.00 0.00 1.00 0.00 0.00 33.01 31.85 3giv s GLN 8 CO -0.02 0.16 -0.14 0.08 -2.12 0.00 0.00 175.29 173.25 3giv s VAL 9 N 0.35 2.78 0.03 1.09 1.01 -1.26 -0.55 120.40 123.85 3giv s VAL 9 Ca -0.16 -0.73 -0.28 0.00 0.00 0.00 0.00 61.98 60.81 3giv s VAL 9 Cb -0.17 -2.18 0.09 0.00 0.00 0.00 0.00 36.38 34.13 3giv s VAL 9 CO 0.07 0.51 0.88 -0.72 0.00 0.00 0.00 175.10 175.84 3giv s TYR 10 N 0.78 -0.32 0.18 5.22 1.13 -0.54 -4.55 117.35 119.24 3giv s TYR 10 Ca -0.05 0.16 -0.00 0.00 -1.41 0.00 0.00 57.07 55.76 3giv s TYR 10 Cb -0.15 0.56 -0.04 0.00 -1.10 0.00 0.00 41.96 41.22 3giv s TYR 10 CO 0.01 -0.61 0.36 -1.54 -2.51 0.00 0.00 175.55 171.26 3giv s SER 11 N -2.57 6.38 0.08 -0.18 1.04 -1.26 -0.09 113.70 117.11 3giv s SER 11 Ca 0.06 0.36 -0.21 0.00 0.48 0.00 0.00 55.95 56.63 3giv s SER 11 Cb -0.01 -1.99 -0.11 0.00 0.10 0.00 0.00 66.02 64.00 3giv s SER 11 CO -0.07 -0.00 1.65 -0.09 0.98 0.00 0.00 173.24 175.70 3giv h ARG 12 N 2.15 0.17 -6.13 4.02 2.43 -1.38 -3.45 114.38 112.20 3giv h ARG 12 Ca -0.48 -0.03 -0.53 0.00 -0.81 0.00 0.00 59.98 58.13 3giv h ARG 12 Cb 1.19 -0.03 -0.07 0.00 -0.42 0.00 0.00 29.97 30.64 3giv h ARG 12 CO 0.69 0.24 -0.53 -1.01 -1.51 0.00 0.00 179.97 177.85 3giv s HIS 13 N -5.70 2.77 -0.08 2.20 3.76 -1.26 -5.04 115.29 111.94 3giv s HIS 13 Ca -0.14 -0.33 -0.40 0.00 -0.15 0.00 0.00 55.06 54.04 3giv s HIS 13 Cb 0.06 -1.61 -0.19 0.00 1.11 0.00 0.00 32.58 31.96 3giv s HIS 13 CO 0.69 0.35 1.29 -2.30 -0.85 0.00 0.00 174.74 173.92 3giv n PRO 14 N -1.17 0.42 -2.07 8.40 -0.02 -1.26 -4.87 135.00 134.43 3giv n PRO 14 Ca -0.03 0.15 -0.42 0.00 -2.02 0.00 0.00 63.50 61.17 3giv n PRO 14 Cb 0.60 -1.71 -0.03 0.00 -0.02 0.00 0.00 33.50 32.35 3giv n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3giv s ALA 15 N 0.92 3.63 -0.10 3.55 0.00 -1.26 -4.99 121.76 123.50 3giv s ALA 15 Ca 0.92 0.91 0.01 0.00 0.00 0.00 0.00 51.96 53.79 3giv s ALA 15 Cb -1.20 -3.71 0.02 0.00 0.00 0.00 0.00 23.12 18.23 3giv s ALA 15 CO 0.59 -1.29 -0.11 -1.21 0.00 0.00 0.00 175.76 173.74 3giv s GLU 16 N 3.65 1.80 0.13 0.00 2.02 -1.26 -5.10 118.70 119.94 3giv s GLU 16 Ca 0.70 -0.39 -0.33 0.00 0.02 0.00 0.00 54.97 54.97 3giv s GLU 16 Cb -0.32 -1.66 -0.13 0.00 0.10 0.00 0.00 34.13 32.12 3giv s GLU 16 CO 0.28 -0.14 1.69 0.09 0.02 0.00 0.00 175.26 177.20 3giv n ASN 17 N 4.46 3.49 0.00 -0.19 3.02 -1.26 -1.68 115.26 123.10 3giv n ASN 17 Ca -0.17 1.05 0.00 0.00 -0.03 0.00 0.00 54.58 55.42 3giv n ASN 17 Cb 0.51 -1.47 0.00 0.00 -0.61 0.00 0.00 39.78 38.21 3giv n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3giv n GLY 18 N 3.80 1.11 3.54 7.41 0.00 -0.00 -4.98 105.19 116.07 3giv n GLY 18 Ca 0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.86 3giv n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3giv s LYS 19 N -0.44 3.39 0.64 1.61 1.02 -0.68 -5.00 119.74 120.29 3giv s LYS 19 Ca 0.00 -0.51 -0.18 0.00 0.02 0.00 0.00 55.97 55.31 3giv s LYS 19 Cb 0.00 -2.83 -0.01 0.00 -0.52 0.00 0.00 37.83 34.47 3giv s LYS 19 CO 0.00 0.40 1.23 -1.54 -0.92 0.00 0.00 175.35 174.52 3giv s SER 20 N -0.07 4.78 0.21 2.83 1.04 -1.26 -4.14 113.70 117.09 3giv s SER 20 Ca 0.02 2.44 -0.12 0.00 0.48 0.00 0.00 55.95 58.77 3giv s SER 20 Cb -0.13 -2.60 0.04 0.00 0.10 0.00 0.00 66.02 63.43 3giv s SER 20 CO 0.03 -1.87 0.59 -3.20 0.98 0.00 0.00 173.24 169.77 3giv n ASN 21 N -1.96 -1.40 -4.13 7.02 2.85 0.74 -4.97 115.26 113.41 3giv n ASN 21 Ca 0.14 -1.89 -0.25 0.00 -0.11 0.00 0.00 54.58 52.47 3giv n ASN 21 Cb 0.49 2.31 -0.16 0.00 1.24 0.00 0.00 39.78 43.67 3giv n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3giv s PHE 22 N -4.02 1.59 -0.24 1.20 0.40 -1.26 -1.13 117.98 114.51 3giv s PHE 22 Ca 0.12 -0.41 -0.13 0.00 -0.60 0.00 0.00 56.93 55.91 3giv s PHE 22 Cb -0.03 -1.06 -0.04 0.00 0.51 0.00 0.00 43.02 42.40 3giv s PHE 22 CO 0.06 -0.12 0.29 -1.17 0.70 0.00 0.00 175.22 174.99 3giv s LEU 23 N -0.07 4.09 -0.07 -0.37 2.96 0.29 -0.85 118.68 124.67 3giv s LEU 23 Ca -0.01 0.26 0.02 0.00 -0.22 0.00 0.00 54.13 54.18 3giv s LEU 23 Cb -0.10 -2.32 -0.03 0.00 0.50 0.00 0.00 46.19 44.25 3giv s LEU 23 CO 0.01 -0.06 -0.10 0.20 -1.32 0.00 0.00 176.35 175.08 3giv s ASN 24 N 1.31 4.37 -0.25 3.68 0.01 0.88 -1.67 114.94 123.27 3giv s ASN 24 Ca 0.13 -0.11 0.02 0.00 -0.71 0.00 0.00 52.86 52.18 3giv s ASN 24 Cb -0.15 -1.09 0.06 0.00 0.41 0.00 0.00 41.25 40.49 3giv s ASN 24 CO 0.08 0.34 -0.06 0.00 -1.51 0.00 0.00 177.10 175.95 3giv s TYR 26 N 1.28 3.22 -0.11 0.00 5.04 0.28 -1.14 117.35 125.93 3giv s TYR 26 Ca -0.05 0.03 0.00 0.00 -2.44 0.00 0.00 57.07 54.61 3giv s TYR 26 Cb -0.19 -2.45 -0.02 0.00 0.35 0.00 0.00 41.96 39.65 3giv s TYR 26 CO -0.06 -0.25 -0.11 0.14 -1.34 0.00 0.00 175.55 173.93 3giv s VAL 27 N 1.79 3.28 0.14 3.14 -7.23 -0.25 -1.21 120.40 120.06 3giv s VAL 27 Ca 0.08 -0.60 -0.14 0.00 -1.81 0.00 0.00 61.98 59.50 3giv s VAL 27 Cb -0.16 -2.37 0.02 0.00 0.56 0.00 0.00 36.38 34.43 3giv s VAL 27 CO 0.11 0.54 0.38 -0.94 -0.31 0.00 0.00 175.10 174.88 3giv s SER 28 N -0.03 -0.16 -0.43 4.85 1.04 -0.55 -1.10 113.70 117.32 3giv s SER 28 Ca -0.02 -0.45 0.00 0.00 0.48 0.00 0.00 55.95 55.96 3giv s SER 28 Cb -0.14 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.45 3giv s SER 28 CO 0.04 -0.87 0.00 0.61 0.98 0.00 0.00 173.24 173.99 3giv n GLY 29 N -0.22 0.67 3.94 7.32 0.00 0.60 -0.02 105.19 117.49 3giv n GLY 29 Ca -0.14 -0.42 -0.24 0.00 0.00 0.00 0.00 46.02 45.22 3giv n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3giv s PHE 30 N -2.01 3.48 -0.28 1.61 -0.71 -1.17 -4.37 117.98 114.53 3giv s PHE 30 Ca 0.00 0.24 -0.21 0.00 -1.04 0.00 0.00 56.93 55.92 3giv s PHE 30 Cb 0.00 -1.79 0.11 0.00 -1.21 0.00 0.00 43.02 40.13 3giv s PHE 30 CO 0.00 0.31 0.87 -1.58 -1.34 0.00 0.00 175.22 173.47 3giv s HIS 31 N -2.06 -0.71 0.03 3.49 2.46 -0.82 -0.84 115.29 116.84 3giv s HIS 31 Ca 0.38 1.56 -0.00 0.00 0.47 0.00 0.00 55.06 57.46 3giv s HIS 31 Cb -0.10 0.40 0.01 0.00 -0.13 0.00 0.00 32.58 32.76 3giv s HIS 31 CO 0.31 -0.35 0.03 -0.35 -2.47 0.00 0.00 174.74 171.92 3giv n PRO 32 N 3.16 -0.58 0.12 2.88 -0.04 -1.26 -0.06 135.00 139.22 3giv n PRO 32 Ca -0.16 -0.04 0.12 0.00 -0.04 0.00 0.00 63.50 63.37 3giv n PRO 32 Cb 0.57 -0.03 0.06 0.00 -0.04 0.00 0.00 33.50 34.05 3giv n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3giv h SER 33 N -0.58 0.00 -2.30 3.54 4.64 -2.00 -3.45 113.55 113.41 3giv h SER 33 Ca -0.01 -0.02 -0.55 0.00 -0.47 0.00 0.00 61.79 60.74 3giv h SER 33 Cb 0.03 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.13 3giv h SER 33 CO 0.01 0.01 1.29 -1.81 -0.87 0.00 0.00 176.83 175.46 3giv s ASP 34 N -5.40 6.22 -0.11 4.97 -0.00 -1.26 -4.96 116.67 116.13 3giv s ASP 34 Ca 0.02 2.45 -0.14 0.00 -0.00 0.00 0.00 52.55 54.87 3giv s ASP 34 Cb 0.09 -2.53 0.03 0.00 -0.00 0.00 0.00 42.92 40.52 3giv s ASP 34 CO 0.76 -1.27 0.37 -0.51 -0.00 0.00 0.00 175.17 174.52 3giv s ILE 35 N 5.38 0.01 -0.16 0.77 2.07 -1.26 -4.64 121.20 123.37 3giv s ILE 35 Ca 0.90 -0.11 -0.01 0.00 -1.41 0.00 0.00 60.65 60.03 3giv s ILE 35 Cb -0.40 -0.56 -0.01 0.00 0.13 0.00 0.00 42.46 41.62 3giv s ILE 35 CO 0.39 -0.06 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.64 3giv s GLU 36 N -0.18 3.35 -0.12 3.50 2.02 0.16 -4.98 118.70 122.45 3giv s GLU 36 Ca -0.03 -0.68 -0.01 0.00 0.02 0.00 0.00 54.97 54.26 3giv s GLU 36 Cb -0.03 -2.73 0.04 0.00 0.10 0.00 0.00 34.13 31.50 3giv s GLU 36 CO 0.02 0.06 -0.02 0.08 0.02 0.00 0.00 175.26 175.41 3giv s VAL 37 N 0.75 0.72 0.09 2.63 1.01 -1.26 -0.69 120.40 123.65 3giv s VAL 37 Ca -0.05 -0.25 0.10 0.00 0.00 0.00 0.00 61.98 61.78 3giv s VAL 37 Cb -0.15 -0.90 -0.03 0.00 0.00 0.00 0.00 36.38 35.29 3giv s VAL 37 CO 0.01 0.18 -0.26 -1.81 0.00 0.00 0.00 175.10 173.23 3giv s ASP 38 N 1.82 3.18 -0.12 3.32 1.01 0.01 -4.97 116.67 120.91 3giv s ASP 38 Ca 0.03 -0.67 -0.04 0.00 0.71 0.00 0.00 52.55 52.57 3giv s ASP 38 Cb -0.14 -0.24 -0.04 0.00 1.01 0.00 0.00 42.92 43.52 3giv s ASP 38 CO -0.07 0.20 0.03 -0.76 0.21 0.00 0.00 175.17 174.79 3giv s LEU 39 N -1.69 3.72 0.01 1.23 1.43 -1.26 -0.29 118.68 121.83 3giv s LEU 39 Ca 0.12 0.15 0.09 0.00 -1.03 0.00 0.00 54.13 53.46 3giv s LEU 39 Cb -0.10 -1.89 -0.02 0.00 0.03 0.00 0.00 46.19 44.21 3giv s LEU 39 CO 0.04 0.31 -0.26 -0.76 0.23 0.00 0.00 176.35 175.91 3giv s LEU 40 N -0.45 2.12 -0.23 1.79 1.43 0.16 0.10 118.68 123.60 3giv s LEU 40 Ca 0.09 -0.53 0.02 0.00 -1.03 0.00 0.00 54.13 52.68 3giv s LEU 40 Cb -0.12 -1.32 0.05 0.00 0.03 0.00 0.00 46.19 44.84 3giv s LEU 40 CO 0.02 0.29 -0.10 -0.75 0.23 0.00 0.00 176.35 176.04 3giv s LYS 41 N -0.94 2.04 -1.46 1.70 2.20 0.13 -1.80 119.74 121.61 3giv s LYS 41 Ca 0.11 -1.10 -0.05 0.00 -0.36 0.00 0.00 55.97 54.57 3giv s LYS 41 Cb -0.10 -2.68 0.04 0.00 -1.51 0.00 0.00 37.83 33.58 3giv s LYS 41 CO 0.01 -0.53 0.60 0.09 -0.36 0.00 0.00 175.35 175.16 3giv n ASN 42 N 4.57 -1.55 0.00 1.43 3.02 0.49 -1.63 115.26 121.60 3giv n ASN 42 Ca -0.14 -0.95 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 3giv n ASN 42 Cb 0.44 -3.28 0.00 0.00 -0.61 0.00 0.00 39.78 36.33 3giv n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3giv n GLY 43 N -1.78 1.80 3.44 7.41 0.00 -1.26 -5.00 105.19 109.79 3giv n GLY 43 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 3giv n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3giv s GLU 44 N -0.22 3.60 0.17 1.61 2.12 -0.64 -5.02 118.70 120.32 3giv s GLU 44 Ca 0.00 -0.53 -0.32 0.00 0.36 0.00 0.00 54.97 54.48 3giv s GLU 44 Cb 0.00 -3.07 -0.12 0.00 0.26 0.00 0.00 34.13 31.20 3giv s GLU 44 CO 0.00 0.00 1.72 -2.13 -0.54 0.00 0.00 175.26 174.31 3giv n ARG 45 N 4.27 2.61 -2.73 4.30 0.63 -1.26 -0.70 116.66 123.78 3giv n ARG 45 Ca -0.17 0.94 -0.41 0.00 -0.92 0.00 0.00 57.85 57.29 3giv n ARG 45 Cb 0.52 -2.78 -0.04 0.00 0.45 0.00 0.00 32.46 30.61 3giv n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3giv s ILE 46 N 1.54 4.70 -0.03 5.15 1.01 0.11 -4.88 121.20 128.80 3giv s ILE 46 Ca 0.78 2.04 0.10 0.00 0.00 0.00 0.00 60.65 63.58 3giv s ILE 46 Cb -0.55 -4.31 -0.23 0.00 0.01 0.00 0.00 42.46 37.38 3giv s ILE 46 CO 0.35 0.24 0.73 -0.33 0.00 0.00 0.00 174.94 175.93 3giv h GLU 47 N 6.20 0.02 -3.43 2.79 5.08 -1.93 -3.41 114.58 119.91 3giv h GLU 47 Ca -0.42 -0.04 -0.79 0.00 -1.00 0.00 0.00 59.36 57.11 3giv h GLU 47 Cb 1.21 0.01 -0.26 0.00 0.50 0.00 0.00 28.75 30.22 3giv h GLU 47 CO 0.73 0.61 0.78 1.17 -1.00 0.00 0.00 179.01 181.31 3giv n LYS 48 N -3.12 3.89 -4.47 2.33 4.81 -1.26 -4.98 118.16 115.36 3giv n LYS 48 Ca -0.16 -4.37 -0.33 0.00 -0.87 0.00 0.00 58.31 52.59 3giv n LYS 48 Cb 1.04 -2.61 -0.16 0.00 0.02 0.00 0.00 35.03 33.32 3giv n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3giv s VAL 49 N -1.47 2.20 0.30 3.15 1.01 -1.26 -4.70 120.40 119.62 3giv s VAL 49 Ca 0.33 -0.92 0.05 0.00 0.00 0.00 0.00 61.98 61.44 3giv s VAL 49 Cb -0.02 -1.90 -0.02 0.00 0.00 0.00 0.00 36.38 34.43 3giv s VAL 49 CO 0.00 0.54 0.44 -1.61 0.00 0.00 0.00 175.10 174.47 3giv s GLU 50 N 0.97 3.30 0.07 2.72 2.02 -0.58 -4.92 118.70 122.29 3giv s GLU 50 Ca -0.03 -0.80 -0.02 0.00 0.02 0.00 0.00 54.97 54.15 3giv s GLU 50 Cb -0.15 -2.82 -0.04 0.00 0.10 0.00 0.00 34.13 31.22 3giv s GLU 50 CO -0.05 0.23 0.01 -3.38 0.02 0.00 0.00 175.26 172.09 3giv s HIS 51 N -2.12 0.58 0.93 1.61 -3.43 -1.26 -0.70 115.29 110.91 3giv s HIS 51 Ca 0.39 -1.08 -0.13 0.00 -0.80 0.00 0.00 55.06 53.45 3giv s HIS 51 Cb -0.09 -0.39 0.15 0.00 -1.43 0.00 0.00 32.58 30.82 3giv s HIS 51 CO 0.31 -0.43 1.14 -1.54 -2.00 0.00 0.00 174.74 172.22 3giv s SER 52 N -2.95 3.31 0.09 7.38 1.04 -0.06 -5.00 113.70 117.51 3giv s SER 52 Ca 0.11 0.94 -0.30 0.00 0.48 0.00 0.00 55.95 57.18 3giv s SER 52 Cb 0.08 -1.49 -0.05 0.00 0.10 0.00 0.00 66.02 64.66 3giv s SER 52 CO -0.07 -2.67 0.98 -1.81 0.98 0.00 0.00 173.24 170.65 3giv s ASP 53 N -4.01 7.44 0.04 7.02 1.01 -1.26 -4.78 116.67 122.14 3giv s ASP 53 Ca 0.65 1.79 -0.35 0.00 0.71 0.00 0.00 52.55 55.35 3giv s ASP 53 Cb -0.14 -2.59 -0.14 0.00 1.01 0.00 0.00 42.92 41.06 3giv s ASP 53 CO 0.54 -0.13 1.60 -0.11 0.21 0.00 0.00 175.17 177.28 3giv n LEU 54 N 3.03 2.75 0.00 1.23 7.94 -1.26 -4.94 117.00 125.75 3giv n LEU 54 Ca 0.03 1.07 -0.18 0.00 -1.11 0.00 0.00 56.01 55.82 3giv n LEU 54 Cb 0.49 -1.33 -0.07 0.00 0.53 0.00 0.00 43.42 43.04 3giv n LEU 54 CO 0.52 -0.44 -0.07 -0.24 -1.11 0.00 0.00 177.39 176.05 3giv n SER 55 N 4.11 -0.76 -3.87 1.96 2.88 -1.23 -5.06 113.62 111.64 3giv n SER 55 Ca 0.20 -3.10 -0.09 0.00 -1.33 0.00 0.00 58.87 54.54 3giv n SER 55 Cb 0.25 1.72 -0.07 0.00 -0.75 0.00 0.00 64.21 65.36 3giv n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3giv s PHE 56 N -3.28 0.19 0.68 0.66 -0.12 -1.26 -2.07 117.98 112.78 3giv s PHE 56 Ca 0.38 -0.60 0.00 0.00 -0.05 0.00 0.00 56.93 56.66 3giv s PHE 56 Cb 0.02 -0.04 0.10 0.00 -0.63 0.00 0.00 43.02 42.47 3giv s PHE 56 CO 0.27 -0.60 0.94 -1.12 -0.05 0.00 0.00 175.22 174.66 3giv s SER 57 N -2.88 4.59 0.47 1.98 0.01 -0.01 -4.93 113.70 112.93 3giv s SER 57 Ca 0.08 -0.30 0.18 0.00 1.31 0.00 0.00 55.95 57.22 3giv s SER 57 Cb 0.04 -0.19 1.18 0.00 0.21 0.00 0.00 66.02 67.26 3giv s SER 57 CO -0.08 -1.68 1.98 0.50 0.41 0.00 0.00 173.24 174.37 3giv h LYS 58 N -0.36 0.24 -0.05 12.44 3.64 -2.03 0.16 116.57 130.60 3giv h LYS 58 Ca -0.37 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3giv h LYS 58 Cb 1.28 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 3giv h LYS 58 CO 0.43 0.16 0.00 -0.40 -2.27 0.00 0.00 179.45 177.37 3giv n ASP 59 N -4.44 0.63 0.00 4.20 5.75 -1.26 -4.90 116.55 116.52 3giv n ASP 59 Ca 0.10 -1.46 0.00 0.00 -0.01 0.00 0.00 54.79 53.42 3giv n ASP 59 Cb 0.47 -0.03 0.00 0.00 -1.03 0.00 0.00 41.12 40.53 3giv n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3giv n TRP 60 N -0.40 0.00 -2.60 2.11 7.02 0.55 -5.03 117.44 119.08 3giv n TRP 60 Ca 0.16 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.25 3giv n TRP 60 Cb 0.18 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 29.02 3giv n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3giv s SER 61 N -3.08 7.31 0.54 -0.99 1.04 -1.26 -4.65 113.70 112.60 3giv s SER 61 Ca 0.00 2.09 -0.15 0.00 0.48 0.00 0.00 55.95 58.37 3giv s SER 61 Cb 0.00 -2.61 -0.07 0.00 0.10 0.00 0.00 66.02 63.44 3giv s SER 61 CO 0.00 -0.10 0.99 -0.36 0.98 0.00 0.00 173.24 174.75 3giv s PHE 62 N -1.29 3.50 0.02 5.02 0.08 -0.02 -0.83 117.98 124.45 3giv s PHE 62 Ca 0.46 1.41 -0.03 0.00 0.12 0.00 0.00 56.93 58.89 3giv s PHE 62 Cb -0.27 -2.76 -0.01 0.00 -0.57 0.00 0.00 43.02 39.40 3giv s PHE 62 CO 0.34 -0.45 0.04 1.52 -0.10 0.00 0.00 175.22 176.57 3giv s TYR 63 N -2.76 0.19 -0.05 0.36 1.13 -0.88 -0.29 117.35 115.04 3giv s TYR 63 Ca 0.58 -0.40 -0.12 0.00 -1.41 0.00 0.00 57.07 55.72 3giv s TYR 63 Cb -0.10 -0.14 0.02 0.00 -1.10 0.00 0.00 41.96 40.64 3giv s TYR 63 CO 0.37 -0.24 0.28 -0.51 -2.51 0.00 0.00 175.55 172.94 3giv s LEU 64 N -1.50 0.96 -0.20 -3.49 1.43 -0.26 -3.51 118.68 112.11 3giv s LEU 64 Ca -0.15 0.25 -0.03 0.00 -1.03 0.00 0.00 54.13 53.17 3giv s LEU 64 Cb -0.08 1.08 -0.01 0.00 0.03 0.00 0.00 46.19 47.21 3giv s LEU 64 CO -0.00 -0.30 -0.05 -0.22 0.23 0.00 0.00 176.35 176.00 3giv s LEU 65 N -0.75 2.91 -0.10 1.79 2.96 -1.26 -1.09 118.68 123.15 3giv s LEU 65 Ca -0.08 -0.35 -0.03 0.00 -0.22 0.00 0.00 54.13 53.45 3giv s LEU 65 Cb -0.04 -1.73 -0.03 0.00 0.50 0.00 0.00 46.19 44.89 3giv s LEU 65 CO 0.02 0.03 0.02 -0.31 -1.32 0.00 0.00 176.35 174.79 3giv s TYR 66 N 1.21 3.21 0.05 5.38 1.51 -0.29 -0.88 117.35 127.53 3giv s TYR 66 Ca 0.02 0.21 -0.19 0.00 -1.01 0.00 0.00 57.07 56.10 3giv s TYR 66 Cb -0.14 -1.83 0.04 0.00 -0.11 0.00 0.00 41.96 39.92 3giv s TYR 66 CO -0.01 0.46 0.44 1.52 -1.11 0.00 0.00 175.55 176.85 3giv s TYR 67 N -0.79 -0.30 -0.10 2.71 1.13 0.13 -0.23 117.35 119.90 3giv s TYR 67 Ca 0.12 0.26 -0.21 0.00 -1.41 0.00 0.00 57.07 55.83 3giv s TYR 67 Cb -0.12 0.26 0.05 0.00 -1.10 0.00 0.00 41.96 41.05 3giv s TYR 67 CO 0.02 -0.60 0.51 -0.08 -2.51 0.00 0.00 175.55 172.89 3giv s THR 68 N -2.59 0.02 0.30 -3.49 -1.32 -0.67 -1.52 115.64 106.36 3giv s THR 68 Ca -0.05 -0.14 -0.29 0.00 -1.21 0.00 0.00 61.69 60.00 3giv s THR 68 Cb -0.01 -0.79 -0.10 0.00 -1.51 0.00 0.00 72.50 70.10 3giv s THR 68 CO -0.03 -0.08 1.41 -1.61 -2.21 0.00 0.00 174.62 172.10 3giv s GLU 69 N -0.65 4.27 0.08 7.08 2.02 -1.26 -0.55 118.70 129.68 3giv s GLU 69 Ca -0.07 2.33 -0.15 0.00 0.02 0.00 0.00 54.97 57.09 3giv s GLU 69 Cb -0.03 -3.07 0.03 0.00 0.10 0.00 0.00 34.13 31.16 3giv s GLU 69 CO 0.05 -0.37 0.36 -0.59 0.02 0.00 0.00 175.26 174.73 3giv s PHE 70 N -0.56 -0.16 -0.34 1.61 -0.71 -0.28 -4.83 117.98 112.70 3giv s PHE 70 Ca 0.55 -0.04 0.00 0.00 -1.04 0.00 0.00 56.93 56.41 3giv s PHE 70 Cb -0.42 0.18 0.08 0.00 -1.21 0.00 0.00 43.02 41.65 3giv s PHE 70 CO 0.50 -0.60 0.06 0.99 -1.34 0.00 0.00 175.22 174.83 3giv s THR 71 N -3.12 2.74 0.67 -4.49 2.01 -1.26 -0.18 115.64 112.01 3giv s THR 71 Ca -0.01 -1.91 -0.16 0.00 0.31 0.00 0.00 61.69 59.91 3giv s THR 71 Cb 0.01 -2.80 0.01 0.00 0.01 0.00 0.00 72.50 69.72 3giv s THR 71 CO -0.07 -0.42 1.19 -2.16 -0.69 0.00 0.00 174.62 172.47 3giv s PRO 72 N 1.09 2.52 0.39 4.92 0.04 -1.26 -4.76 135.00 137.95 3giv s PRO 72 Ca 0.03 1.71 0.05 0.00 0.04 0.00 0.00 61.00 62.83 3giv s PRO 72 Cb -0.20 -1.88 -0.02 0.00 0.04 0.00 0.00 34.50 32.43 3giv s PRO 72 CO -0.05 -1.53 0.16 0.25 0.04 0.00 0.00 177.00 175.88 3giv n THR 73 N -2.31 0.00 0.00 1.26 -2.24 -1.26 -0.82 114.28 108.91 3giv n THR 73 Ca 0.13 -2.37 -0.08 0.00 -2.27 0.00 0.00 64.05 59.46 3giv n THR 73 Cb 0.50 0.90 0.08 0.00 -2.10 0.00 0.00 70.33 69.71 3giv n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 3giv h GLU 74 N 0.00 0.55 0.00 -0.78 4.81 -1.97 -3.38 114.58 113.82 3giv h GLU 74 Ca -0.30 -0.32 -0.23 0.00 -0.13 0.00 0.00 59.36 58.38 3giv h GLU 74 Cb 1.20 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 30.56 3giv h GLU 74 CO 0.48 0.91 -2.22 0.36 -0.73 0.00 0.00 179.01 177.81 3giv n LYS 75 N -3.99 0.72 -2.08 1.92 2.85 -1.26 -4.95 118.16 111.37 3giv n LYS 75 Ca -0.02 -0.08 -0.42 0.00 -1.05 0.00 0.00 58.31 56.74 3giv n LYS 75 Cb 0.56 -1.51 -0.03 0.00 -0.65 0.00 0.00 35.03 33.41 3giv n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3giv s ASP 76 N -5.08 6.73 -0.11 -5.58 1.01 -1.26 -5.01 116.67 107.37 3giv s ASP 76 Ca -0.09 2.49 -0.06 0.00 0.71 0.00 0.00 52.55 55.60 3giv s ASP 76 Cb 0.09 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 3giv s ASP 76 CO 0.84 -0.69 0.12 -1.61 0.21 0.00 0.00 175.17 174.04 3giv s GLU 77 N 0.59 3.38 0.12 8.23 2.02 -1.26 -4.81 118.70 126.97 3giv s GLU 77 Ca 0.64 -0.17 0.09 0.00 0.02 0.00 0.00 54.97 55.54 3giv s GLU 77 Cb -0.40 -3.13 -0.04 0.00 0.10 0.00 0.00 34.13 30.66 3giv s GLU 77 CO 0.35 0.77 -0.21 0.71 0.02 0.00 0.00 175.26 176.89 3giv s TYR 78 N -1.02 1.84 0.19 1.61 2.02 -1.26 -0.38 117.35 120.35 3giv s TYR 78 Ca 0.15 -0.43 -0.19 0.00 -0.37 0.00 0.00 57.07 56.24 3giv s TYR 78 Cb -0.12 -0.98 0.04 0.00 -0.40 0.00 0.00 41.96 40.49 3giv s TYR 78 CO 0.04 0.25 0.55 0.00 -1.57 0.00 0.00 175.55 174.82 3giv s ALA 79 N -1.36 -1.12 -0.08 3.71 0.00 -0.75 -0.39 121.76 121.76 3giv s ALA 79 Ca 0.09 -0.04 0.02 0.00 0.00 0.00 0.00 51.96 52.04 3giv s ALA 79 Cb -0.09 0.84 -0.02 0.00 0.00 0.00 0.00 23.12 23.85 3giv s ALA 79 CO 0.05 -0.80 -0.14 0.00 0.00 0.00 0.00 175.76 174.87 3giv s ARG 81 N -0.31 3.09 -0.10 0.00 3.52 0.60 -1.06 118.95 124.69 3giv s ARG 81 Ca 0.03 -0.78 0.02 0.00 -0.13 0.00 0.00 55.73 54.87 3giv s ARG 81 Cb -0.13 -2.66 -0.01 0.00 -1.56 0.00 0.00 34.95 30.59 3giv s ARG 81 CO 0.03 -0.18 -0.18 0.08 -0.81 0.00 0.00 175.30 174.23 3giv s VAL 82 N 1.26 2.61 0.03 7.11 1.01 0.23 -0.81 120.40 131.84 3giv s VAL 82 Ca 0.04 -0.84 0.06 0.00 0.00 0.00 0.00 61.98 61.24 3giv s VAL 82 Cb -0.14 -2.04 -0.02 0.00 0.00 0.00 0.00 36.38 34.18 3giv s VAL 82 CO -0.09 0.55 -0.18 0.21 0.00 0.00 0.00 175.10 175.59 3giv s ASN 83 N 0.16 2.14 -0.11 3.32 2.47 0.13 -0.39 114.94 122.66 3giv s ASN 83 Ca -0.10 -0.45 -0.30 0.00 0.42 0.00 0.00 52.86 52.43 3giv s ASN 83 Cb -0.16 -0.19 0.11 0.00 -1.45 0.00 0.00 41.25 39.56 3giv s ASN 83 CO 0.06 0.14 0.89 -2.28 -3.72 0.00 0.00 177.10 172.19 3giv s HIS 84 N -0.70 -0.46 0.59 0.43 5.65 -1.26 -0.67 115.29 118.88 3giv s HIS 84 Ca 0.06 0.73 0.29 0.00 0.25 0.00 0.00 55.06 56.39 3giv s HIS 84 Cb -0.08 0.45 1.55 0.00 -1.18 0.00 0.00 32.58 33.32 3giv s HIS 84 CO 0.01 -0.45 1.97 -0.24 -0.65 0.00 0.00 174.74 175.39 3giv h VAL 85 N 2.63 0.38 -0.00 0.89 3.04 -1.95 -0.15 116.25 121.09 3giv h VAL 85 Ca -0.21 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.48 3giv h VAL 85 Cb 1.17 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 31.15 3giv h VAL 85 CO 0.33 0.00 -0.13 0.35 -1.01 0.00 0.00 177.57 177.11 3giv n THR 86 N -3.70 0.00 -4.10 3.17 -2.24 -1.26 -4.78 114.28 101.37 3giv n THR 86 Ca 0.05 -0.01 -0.35 0.00 -2.27 0.00 0.00 64.05 61.47 3giv n THR 86 Cb 0.52 -0.24 -0.11 0.00 -2.10 0.00 0.00 70.33 68.40 3giv n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3giv s LEU 87 N -2.82 3.48 0.46 3.22 1.43 -0.07 -4.98 118.68 119.39 3giv s LEU 87 Ca 0.19 -0.08 0.26 0.00 -1.03 0.00 0.00 54.13 53.46 3giv s LEU 87 Cb 0.19 -1.88 0.91 0.00 0.03 0.00 0.00 46.19 45.45 3giv s LEU 87 CO 0.55 0.12 1.82 0.77 0.23 0.00 0.00 176.35 179.83 3giv h SER 88 N 7.09 0.00 -5.07 2.29 4.64 -1.86 -3.45 113.55 117.19 3giv h SER 88 Ca -0.35 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.86 3giv h SER 88 Cb 1.18 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.09 3giv h SER 88 CO 0.64 0.17 -0.42 0.00 -0.87 0.00 0.00 176.83 176.35 3giv s GLN 89 N -3.57 0.66 0.25 4.77 -2.07 -1.26 -5.14 119.66 113.30 3giv s GLN 89 Ca 0.02 -0.66 -0.31 0.00 -1.82 0.00 0.00 55.36 52.59 3giv s GLN 89 Cb 0.09 0.27 -0.13 0.00 -1.09 0.00 0.00 33.01 32.15 3giv s GLN 89 CO 0.62 -0.19 1.42 -2.30 -1.32 0.00 0.00 175.29 173.53 3giv n PRO 90 N 0.72 2.08 -3.38 9.60 -0.02 -1.26 -4.96 135.00 137.77 3giv n PRO 90 Ca -0.19 0.74 -0.37 0.00 -2.02 0.00 0.00 63.50 61.66 3giv n PRO 90 Cb 0.59 -2.40 -0.06 0.00 -0.02 0.00 0.00 33.50 31.60 3giv n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3giv s LYS 91 N -0.45 4.31 -0.21 -0.52 2.47 0.47 -4.87 119.74 120.94 3giv s LYS 91 Ca 0.68 0.33 -0.05 0.00 -1.56 0.00 0.00 55.97 55.37 3giv s LYS 91 Cb -0.64 -3.44 -0.02 0.00 -1.46 0.00 0.00 37.83 32.27 3giv s LYS 91 CO 0.50 0.17 -0.01 0.42 0.16 0.00 0.00 175.35 176.58 3giv s ILE 92 N 0.63 3.77 -0.18 5.43 1.01 -1.26 -0.60 121.20 130.00 3giv s ILE 92 Ca 0.23 -0.37 -0.01 0.00 0.00 0.00 0.00 60.65 60.49 3giv s ILE 92 Cb -0.14 -2.71 -0.00 0.00 0.01 0.00 0.00 42.46 39.62 3giv s ILE 92 CO 0.08 0.42 -0.11 -0.69 0.00 0.00 0.00 174.94 174.64 3giv s VAL 93 N 1.17 2.94 0.32 2.92 1.01 -0.22 -4.99 120.40 123.54 3giv s VAL 93 Ca 0.03 -0.66 -0.26 0.00 0.00 0.00 0.00 61.98 61.08 3giv s VAL 93 Cb -0.14 -2.28 -0.10 0.00 0.00 0.00 0.00 36.38 33.86 3giv s VAL 93 CO 0.01 0.49 0.98 -0.54 0.00 0.00 0.00 175.10 176.03 3giv s LYS 94 N 1.03 4.54 -0.09 2.72 1.02 -1.26 -0.85 119.74 126.85 3giv s LYS 94 Ca -0.01 1.43 -0.30 0.00 0.02 0.00 0.00 55.97 57.12 3giv s LYS 94 Cb -0.15 -2.85 -0.03 0.00 -0.52 0.00 0.00 37.83 34.29 3giv s LYS 94 CO -0.02 0.22 1.32 -0.46 -0.92 0.00 0.00 175.35 175.49 3giv s TRP 95 N -1.53 2.82 -0.21 3.18 -0.00 0.47 -4.90 118.94 118.78 3giv s TRP 95 Ca 0.50 0.92 -0.05 0.00 -0.00 0.00 0.00 56.10 57.47 3giv s TRP 95 Cb -0.22 -3.57 -0.02 0.00 -0.00 0.00 0.00 33.47 29.67 3giv s TRP 95 CO 0.27 -2.03 -0.01 0.34 -0.00 0.00 0.00 176.95 175.53 3giv s ASP 96 N 2.01 4.71 0.40 5.86 -1.08 -1.26 -4.73 116.67 122.57 3giv s ASP 96 Ca 0.59 -0.25 0.29 0.00 -0.52 0.00 0.00 52.55 52.66 3giv s ASP 96 Cb -0.26 -1.81 1.26 0.00 -1.46 0.00 0.00 42.92 40.66 3giv s ASP 96 CO 0.21 0.04 1.86 0.08 0.52 0.00 0.00 175.17 177.88 3giv h ARG 97 N 7.67 0.00 -0.89 4.34 0.11 -1.95 -2.35 114.38 121.31 3giv h ARG 97 Ca -0.37 0.00 -0.57 0.00 0.10 0.00 0.00 59.98 59.14 3giv h ARG 97 Cb 1.18 0.00 -0.29 0.00 1.11 0.00 0.00 29.97 31.96 3giv h ARG 97 CO 0.60 0.00 0.50 -3.47 0.10 0.00 0.00 179.97 177.70 3giv n ASP 98 N -2.61 5.77 0.00 0.08 4.64 -1.26 -4.75 116.55 118.42 3giv n ASP 98 Ca 0.01 -3.74 0.00 0.00 -1.38 0.00 0.00 54.79 49.68 3giv n ASP 98 Cb 0.22 -0.82 0.00 0.00 -1.04 0.00 0.00 41.12 39.48 3giv n ASP 98 CO 0.00 0.00 0.00 0.23 -0.82 0.00 0.00 177.20 176.61