#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3giv n ILE 1 N 0.00 0.49 -3.73 3.17 5.41 -1.26 -5.02 119.36 118.41 3giv n ILE 1 Ca 0.00 -0.12 -0.17 0.00 1.00 0.00 0.00 62.75 63.46 3giv n ILE 1 Cb 0.00 -1.84 -0.17 0.00 -0.71 0.00 0.00 39.64 36.92 3giv n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 3giv s GLN 2 N 0.33 -0.05 -0.05 0.38 -0.21 -1.26 -4.32 119.66 114.47 3giv s GLN 2 Ca 0.71 0.26 0.04 0.00 0.02 0.00 0.00 55.36 56.39 3giv s GLN 2 Cb -0.55 -0.34 0.00 0.00 1.00 0.00 0.00 33.01 33.12 3giv s GLN 2 CO 0.41 -0.23 -0.16 1.03 -2.12 0.00 0.00 175.29 174.22 3giv s ARG 3 N 1.47 1.80 0.26 2.91 0.52 0.11 -4.93 118.95 121.09 3giv s ARG 3 Ca -0.04 -0.57 -0.30 0.00 -0.52 0.00 0.00 55.73 54.31 3giv s ARG 3 Cb -0.13 -1.53 -0.09 0.00 0.52 0.00 0.00 34.95 33.72 3giv s ARG 3 CO -0.03 0.19 1.11 0.99 0.02 0.00 0.00 175.30 177.58 3giv s THR 4 N 0.19 3.53 0.29 0.02 2.01 -1.26 -2.21 115.64 118.21 3giv s THR 4 Ca -0.07 1.49 -0.29 0.00 0.31 0.00 0.00 61.69 63.13 3giv s THR 4 Cb -0.13 -3.95 -0.10 0.00 0.01 0.00 0.00 72.50 68.34 3giv s THR 4 CO 0.03 0.34 1.26 -2.16 -0.69 0.00 0.00 174.62 173.40 3giv s PRO 5 N -1.23 4.43 0.32 4.92 0.04 -1.26 -4.28 135.00 137.93 3giv s PRO 5 Ca 0.46 2.09 -0.17 0.00 0.04 0.00 0.00 61.00 63.41 3giv s PRO 5 Cb -0.32 -3.13 -0.09 0.00 0.04 0.00 0.00 34.50 31.00 3giv s PRO 5 CO 0.40 -0.12 0.77 0.15 0.04 0.00 0.00 177.00 178.25 3giv s LYS 6 N -1.29 4.11 -0.05 4.56 1.02 0.10 -4.89 119.74 123.30 3giv s LYS 6 Ca 0.50 0.80 -0.00 0.00 0.02 0.00 0.00 55.97 57.29 3giv s LYS 6 Cb -0.37 -2.50 0.03 0.00 -0.52 0.00 0.00 37.83 34.47 3giv s LYS 6 CO 0.47 0.18 -0.01 0.42 -0.92 0.00 0.00 175.35 175.49 3giv s ILE 7 N -1.91 0.34 -0.09 2.17 1.01 -1.26 -2.01 121.20 119.45 3giv s ILE 7 Ca 0.53 0.05 0.03 0.00 0.00 0.00 0.00 60.65 61.26 3giv s ILE 7 Cb -0.12 -0.44 0.01 0.00 0.01 0.00 0.00 42.46 41.92 3giv s ILE 7 CO 0.18 0.21 -0.16 -1.10 0.00 0.00 0.00 174.94 174.06 3giv s GLN 8 N 1.36 2.24 -0.18 2.79 -0.21 -0.28 -4.99 119.66 120.38 3giv s GLN 8 Ca -0.05 -0.59 -0.01 0.00 0.02 0.00 0.00 55.36 54.73 3giv s GLN 8 Cb -0.13 -1.80 -0.00 0.00 1.00 0.00 0.00 33.01 32.07 3giv s GLN 8 CO -0.02 0.04 -0.12 0.08 -2.12 0.00 0.00 175.29 173.15 3giv s VAL 9 N 0.67 2.87 0.21 1.09 1.01 -1.26 -0.41 120.40 124.57 3giv s VAL 9 Ca -0.13 -0.68 -0.22 0.00 0.00 0.00 0.00 61.98 60.94 3giv s VAL 9 Cb -0.16 -2.25 0.05 0.00 0.00 0.00 0.00 36.38 34.02 3giv s VAL 9 CO 0.04 0.49 0.64 -0.72 0.00 0.00 0.00 175.10 175.54 3giv s TYR 10 N 1.08 -0.38 0.16 5.22 1.13 -0.57 -4.53 117.35 119.46 3giv s TYR 10 Ca 0.00 0.06 -0.04 0.00 -1.41 0.00 0.00 57.07 55.68 3giv s TYR 10 Cb -0.15 0.60 -0.05 0.00 -1.10 0.00 0.00 41.96 41.27 3giv s TYR 10 CO -0.03 -1.00 0.38 -1.54 -2.51 0.00 0.00 175.55 170.85 3giv s SER 11 N -2.82 6.46 0.14 -0.18 1.04 -1.26 0.65 113.70 117.72 3giv s SER 11 Ca 0.05 0.55 -0.18 0.00 0.48 0.00 0.00 55.95 56.85 3giv s SER 11 Cb -0.03 -2.07 -0.02 0.00 0.10 0.00 0.00 66.02 64.00 3giv s SER 11 CO -0.05 0.02 1.78 -0.09 0.98 0.00 0.00 173.24 175.89 3giv h ARG 12 N 2.59 0.34 -6.35 4.02 2.43 -1.65 -3.44 114.38 112.33 3giv h ARG 12 Ca -0.46 -0.02 -0.60 0.00 -0.81 0.00 0.00 59.98 58.08 3giv h ARG 12 Cb 1.17 -0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.52 3giv h ARG 12 CO 0.71 0.23 -0.68 -1.01 -1.51 0.00 0.00 179.97 177.71 3giv s HIS 13 N -6.17 2.73 0.05 2.20 3.76 -1.26 -5.04 115.29 111.55 3giv s HIS 13 Ca -0.13 -0.19 -0.38 0.00 -0.15 0.00 0.00 55.06 54.21 3giv s HIS 13 Cb 0.10 -1.30 -0.18 0.00 1.11 0.00 0.00 32.58 32.31 3giv s HIS 13 CO 0.70 0.54 1.28 -2.30 -0.85 0.00 0.00 174.74 174.11 3giv n PRO 14 N -0.23 0.82 -2.34 8.40 -0.02 -1.26 -4.84 135.00 135.52 3giv n PRO 14 Ca -0.09 0.29 -0.43 0.00 -2.02 0.00 0.00 63.50 61.26 3giv n PRO 14 Cb 0.56 -1.90 -0.02 0.00 -0.02 0.00 0.00 33.50 32.12 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 0.45 3.61 -0.10 3.55 0.00 -1.26 -5.01 121.76 123.00 3giv s ALA 15 Ca 0.87 0.63 0.00 0.00 0.00 0.00 0.00 51.96 53.46 3giv s ALA 15 Cb -1.05 -3.61 0.02 0.00 0.00 0.00 0.00 23.12 18.48 3giv s ALA 15 CO 0.50 -1.07 -0.09 -1.21 0.00 0.00 0.00 175.76 173.90 3giv s GLU 16 N 3.09 1.59 0.04 0.00 2.02 -1.26 -5.10 118.70 119.07 3giv s GLU 16 Ca 0.59 -0.30 -0.35 0.00 0.02 0.00 0.00 54.97 54.92 3giv s GLU 16 Cb -0.26 -1.54 -0.14 0.00 0.10 0.00 0.00 34.13 32.29 3giv s GLU 16 CO 0.20 -0.18 1.62 0.09 0.02 0.00 0.00 175.26 177.01 3giv n ASN 17 N 4.61 2.80 0.00 -0.19 3.02 -1.26 -1.62 115.26 122.62 3giv n ASN 17 Ca -0.16 1.06 0.00 0.00 -0.03 0.00 0.00 54.58 55.46 3giv n ASN 17 Cb 0.50 -1.33 0.00 0.00 -0.61 0.00 0.00 39.78 38.34 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 3.54 0.82 3.37 7.41 0.00 0.35 -4.99 105.19 115.68 3giv n GLY 18 Ca 0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.40 3.38 0.55 1.61 1.02 -0.64 -4.99 119.74 120.28 3giv s LYS 19 Ca 0.00 -0.69 -0.20 0.00 0.02 0.00 0.00 55.97 55.10 3giv s LYS 19 Cb 0.00 -2.63 -0.06 0.00 -0.52 0.00 0.00 37.83 34.63 3giv s LYS 19 CO 0.00 0.22 1.09 -1.13 -0.92 0.00 0.00 175.35 174.61 3giv n SER 20 N 3.52 1.43 -1.98 2.83 3.41 -1.26 -4.25 113.62 117.32 3giv n SER 20 Ca -0.18 0.90 -0.04 0.00 -0.26 0.00 0.00 58.87 59.29 3giv n SER 20 Cb 0.53 -1.44 0.01 0.00 -0.26 0.00 0.00 64.21 63.05 3giv n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3giv n ASN 21 N -0.63 -1.09 -4.12 4.04 2.85 0.01 -4.99 115.26 111.33 3giv n ASN 21 Ca 0.12 -1.71 -0.24 0.00 -0.11 0.00 0.00 54.58 52.64 3giv n ASN 21 Cb 0.45 1.80 -0.15 0.00 1.24 0.00 0.00 39.78 43.12 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 -5.11 1.45 -0.20 1.20 0.40 -1.26 -1.44 117.98 113.01 3giv s PHE 22 Ca 0.09 -0.33 -0.12 0.00 -0.60 0.00 0.00 56.93 55.97 3giv s PHE 22 Cb -0.02 -0.96 -0.05 0.00 0.51 0.00 0.00 43.02 42.50 3giv s PHE 22 CO 0.05 -0.08 0.21 -1.17 0.70 0.00 0.00 175.22 174.93 3giv s LEU 23 N -0.18 4.19 0.02 -0.37 2.96 -0.11 -1.50 118.68 123.69 3giv s LEU 23 Ca 0.02 0.29 0.07 0.00 -0.22 0.00 0.00 54.13 54.29 3giv s LEU 23 Cb -0.08 -2.21 -0.03 0.00 0.50 0.00 0.00 46.19 44.37 3giv s LEU 23 CO 0.00 0.10 -0.19 0.20 -1.32 0.00 0.00 176.35 175.14 3giv s ASN 24 N 0.66 3.70 -0.23 3.68 0.01 0.21 -2.01 114.94 120.95 3giv s ASN 24 Ca 0.11 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.85 3giv s ASN 24 Cb -0.13 -0.59 0.06 0.00 0.41 0.00 0.00 41.25 41.01 3giv s ASN 24 CO 0.02 0.28 -0.02 0.00 -1.51 0.00 0.00 177.10 175.87 3giv s TYR 26 N 1.49 3.28 -0.09 0.00 5.04 0.45 -0.94 117.35 126.58 3giv s TYR 26 Ca -0.03 0.33 0.04 0.00 -2.44 0.00 0.00 57.07 54.96 3giv s TYR 26 Cb -0.18 -2.43 -0.00 0.00 0.35 0.00 0.00 41.96 39.69 3giv s TYR 26 CO -0.08 -0.09 -0.23 0.14 -1.34 0.00 0.00 175.55 173.95 3giv s VAL 27 N 1.58 2.14 0.17 3.14 -7.23 -0.25 -1.13 120.40 118.83 3giv s VAL 27 Ca 0.12 -1.00 -0.12 0.00 -1.81 0.00 0.00 61.98 59.17 3giv s VAL 27 Cb -0.15 -1.81 0.00 0.00 0.56 0.00 0.00 36.38 34.98 3giv s VAL 27 CO 0.08 0.56 0.36 -0.94 -0.31 0.00 0.00 175.10 174.86 3giv s SER 28 N 0.22 -0.05 -0.89 4.85 1.04 -0.85 -0.73 113.70 117.27 3giv s SER 28 Ca -0.15 -0.75 0.00 0.00 0.48 0.00 0.00 55.95 55.54 3giv s SER 28 Cb -0.17 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.43 3giv s SER 28 CO 0.07 -0.95 0.00 0.61 0.98 0.00 0.00 173.24 173.96 3giv n GLY 29 N -0.25 0.98 3.94 7.32 0.00 -0.75 0.02 105.19 116.43 3giv n GLY 29 Ca -0.08 -0.33 -0.21 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.14 3.29 -0.28 1.61 -0.71 -1.14 -4.33 117.98 114.28 3giv s PHE 30 Ca 0.00 -0.09 -0.22 0.00 -1.04 0.00 0.00 56.93 55.58 3giv s PHE 30 Cb 0.00 -1.63 0.12 0.00 -1.21 0.00 0.00 43.02 40.31 3giv s PHE 30 CO 0.00 0.36 0.97 -1.58 -1.34 0.00 0.00 175.22 173.63 3giv s HIS 31 N -2.06 -0.56 0.41 3.49 2.46 -0.94 -0.79 115.29 117.30 3giv s HIS 31 Ca 0.36 1.27 -0.07 0.00 0.47 0.00 0.00 55.06 57.10 3giv s HIS 31 Cb -0.09 0.37 0.10 0.00 -0.13 0.00 0.00 32.58 32.83 3giv s HIS 31 CO 0.28 -0.27 0.42 -0.35 -2.47 0.00 0.00 174.74 172.35 3giv n PRO 32 N 2.74 -1.30 0.23 2.88 -0.04 -1.26 -0.71 135.00 137.54 3giv n PRO 32 Ca -0.14 -0.67 0.13 0.00 -0.04 0.00 0.00 63.50 62.78 3giv n PRO 32 Cb 0.56 -0.55 0.27 0.00 -0.04 0.00 0.00 33.50 33.75 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 -1.26 0.00 -2.61 3.54 4.64 -1.99 -3.45 113.55 112.41 3giv h SER 33 Ca -0.15 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.63 3giv h SER 33 Cb 0.44 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.54 3giv h SER 33 CO 0.10 0.02 1.07 -1.81 -0.87 0.00 0.00 176.83 175.34 3giv s ASP 34 N -6.11 6.62 -0.13 4.97 -0.00 -1.26 -4.96 116.67 115.79 3giv s ASP 34 Ca 0.06 2.39 -0.19 0.00 -0.00 0.00 0.00 52.55 54.81 3giv s ASP 34 Cb 0.06 -2.55 0.05 0.00 -0.00 0.00 0.00 42.92 40.48 3giv s ASP 34 CO 0.65 -0.92 0.49 -0.51 -0.00 0.00 0.00 175.17 174.88 3giv s ILE 35 N 3.51 0.01 -0.14 0.77 2.07 -1.26 -4.63 121.20 121.53 3giv s ILE 35 Ca 0.76 -0.11 0.00 0.00 -1.41 0.00 0.00 60.65 59.89 3giv s ILE 35 Cb -0.37 -0.74 -0.01 0.00 0.13 0.00 0.00 42.46 41.47 3giv s ILE 35 CO 0.32 -0.06 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.54 3giv s GLU 36 N -0.36 3.31 -0.06 3.50 2.02 -0.37 -4.99 118.70 121.75 3giv s GLU 36 Ca -0.05 -0.71 0.00 0.00 0.02 0.00 0.00 54.97 54.23 3giv s GLU 36 Cb -0.03 -2.63 0.02 0.00 0.10 0.00 0.00 34.13 31.59 3giv s GLU 36 CO 0.03 0.13 -0.04 0.08 0.02 0.00 0.00 175.26 175.48 3giv s VAL 37 N 0.56 0.58 0.02 2.63 1.01 -1.26 -0.55 120.40 123.39 3giv s VAL 37 Ca -0.09 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 61.87 3giv s VAL 37 Cb -0.16 -0.64 -0.02 0.00 0.00 0.00 0.00 36.38 35.56 3giv s VAL 37 CO 0.04 0.26 -0.18 -1.81 0.00 0.00 0.00 175.10 173.41 3giv s ASP 38 N 1.37 2.15 -0.08 3.32 1.01 0.15 -4.97 116.67 119.62 3giv s ASP 38 Ca -0.04 -0.42 -0.11 0.00 0.71 0.00 0.00 52.55 52.69 3giv s ASP 38 Cb -0.13 -0.20 -0.05 0.00 1.01 0.00 0.00 42.92 43.55 3giv s ASP 38 CO -0.03 0.16 0.27 -0.76 0.21 0.00 0.00 175.17 175.03 3giv s LEU 39 N -0.82 4.40 0.01 1.23 1.43 -1.26 0.01 118.68 123.68 3giv s LEU 39 Ca 0.06 0.68 0.08 0.00 -1.03 0.00 0.00 54.13 53.92 3giv s LEU 39 Cb -0.08 -2.33 -0.02 0.00 0.03 0.00 0.00 46.19 43.79 3giv s LEU 39 CO 0.01 0.33 -0.24 -0.76 0.23 0.00 0.00 176.35 175.91 3giv s LEU 40 N -0.82 2.10 -0.19 1.79 1.43 -0.09 0.07 118.68 122.98 3giv s LEU 40 Ca 0.19 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.81 3giv s LEU 40 Cb -0.14 -1.20 0.03 0.00 0.03 0.00 0.00 46.19 44.91 3giv s LEU 40 CO 0.08 0.26 -0.16 -0.75 0.23 0.00 0.00 176.35 176.01 3giv s LYS 41 N -0.86 2.56 -1.47 1.70 2.20 -0.18 -1.94 119.74 121.76 3giv s LYS 41 Ca 0.10 -0.86 -0.08 0.00 -0.36 0.00 0.00 55.97 54.77 3giv s LYS 41 Cb -0.09 -2.50 0.05 0.00 -1.51 0.00 0.00 37.83 33.78 3giv s LYS 41 CO 0.00 -0.31 0.76 0.09 -0.36 0.00 0.00 175.35 175.53 3giv n ASN 42 N 4.63 -2.61 0.00 1.43 3.02 -0.16 -1.33 115.26 120.24 3giv n ASN 42 Ca -0.18 -0.87 0.00 0.00 -0.03 0.00 0.00 54.58 53.50 3giv n ASN 42 Cb 0.48 -3.60 0.00 0.00 -0.61 0.00 0.00 39.78 36.05 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 -1.68 1.80 3.48 7.41 0.00 -1.26 -5.02 105.19 109.92 3giv n GLY 43 Ca -0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.56 3giv n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3giv s GLU 44 N -0.37 2.80 0.08 1.61 2.02 -0.44 -4.99 118.70 119.41 3giv s GLU 44 Ca 0.00 -0.65 -0.31 0.00 0.02 0.00 0.00 54.97 54.03 3giv s GLU 44 Cb 0.00 -2.51 -0.10 0.00 0.10 0.00 0.00 34.13 31.62 3giv s GLU 44 CO 0.00 0.53 1.89 -2.13 0.02 0.00 0.00 175.26 175.58 3giv n ARG 45 N 2.59 2.81 -2.40 1.61 0.63 -1.26 -1.01 116.66 119.63 3giv n ARG 45 Ca -0.18 1.02 -0.42 0.00 -0.92 0.00 0.00 57.85 57.36 3giv n ARG 45 Cb 0.52 -2.94 -0.03 0.00 0.45 0.00 0.00 32.46 30.47 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 3.43 4.13 0.00 5.15 1.01 0.11 -4.89 121.20 130.15 3giv s ILE 46 Ca 0.85 1.47 -0.23 0.00 0.00 0.00 0.00 60.65 62.73 3giv s ILE 46 Cb -0.47 -3.94 -0.18 0.00 0.01 0.00 0.00 42.46 37.88 3giv s ILE 46 CO 0.40 -0.01 1.28 -0.33 0.00 0.00 0.00 174.94 176.27 3giv h GLU 47 N 7.58 0.16 -4.33 2.79 4.39 -1.92 -3.40 114.58 119.86 3giv h GLU 47 Ca -0.35 -0.09 -0.74 0.00 0.34 0.00 0.00 59.36 58.52 3giv h GLU 47 Cb 1.16 0.01 -0.22 0.00 -0.10 0.00 0.00 28.75 29.59 3giv h GLU 47 CO 0.89 0.63 0.28 0.21 -1.16 0.00 0.00 179.01 179.86 3giv s LYS 48 N -4.17 3.46 -0.07 2.33 2.36 -1.26 -4.98 119.74 117.41 3giv s LYS 48 Ca -0.15 -2.01 0.02 0.00 -2.55 0.00 0.00 55.97 51.27 3giv s LYS 48 Cb 0.03 -4.52 0.02 0.00 -1.05 0.00 0.00 37.83 32.30 3giv s LYS 48 CO 0.71 -1.47 -0.10 0.08 1.55 0.00 0.00 175.35 176.12 3giv s VAL 49 N 1.41 0.98 0.43 4.02 1.01 -1.26 -4.70 120.40 122.29 3giv s VAL 49 Ca 0.20 -0.37 0.08 0.00 0.00 0.00 0.00 61.98 61.89 3giv s VAL 49 Cb -0.13 -0.93 0.00 0.00 0.00 0.00 0.00 36.38 35.33 3giv s VAL 49 CO -0.06 0.33 0.48 -1.61 0.00 0.00 0.00 175.10 174.25 3giv s GLU 50 N 0.88 2.63 0.06 2.72 2.02 -0.57 -4.93 118.70 121.52 3giv s GLU 50 Ca -0.11 -1.44 -0.05 0.00 0.02 0.00 0.00 54.97 53.39 3giv s GLU 50 Cb -0.15 -2.54 -0.02 0.00 0.10 0.00 0.00 34.13 31.52 3giv s GLU 50 CO 0.01 -0.28 0.09 -3.38 0.02 0.00 0.00 175.26 171.72 3giv s HIS 51 N -2.45 0.30 0.93 1.61 -3.43 -1.26 -1.49 115.29 109.51 3giv s HIS 51 Ca 0.51 -0.76 -0.12 0.00 -0.80 0.00 0.00 55.06 53.89 3giv s HIS 51 Cb -0.06 -0.20 0.15 0.00 -1.43 0.00 0.00 32.58 31.04 3giv s HIS 51 CO 0.30 -0.45 1.10 -1.54 -2.00 0.00 0.00 174.74 172.16 3giv s SER 52 N -2.76 3.21 0.12 7.38 1.04 -0.26 -4.99 113.70 117.44 3giv s SER 52 Ca 0.04 1.26 -0.30 0.00 0.48 0.00 0.00 55.95 57.43 3giv s SER 52 Cb 0.05 -1.92 -0.06 0.00 0.10 0.00 0.00 66.02 64.19 3giv s SER 52 CO -0.10 -2.77 1.04 -1.81 0.98 0.00 0.00 173.24 170.58 3giv s ASP 53 N -3.58 7.36 0.06 7.02 1.01 -1.26 -4.77 116.67 122.51 3giv s ASP 53 Ca 0.64 1.91 -0.34 0.00 0.71 0.00 0.00 52.55 55.48 3giv s ASP 53 Cb -0.17 -2.59 -0.13 0.00 1.01 0.00 0.00 42.92 41.04 3giv s ASP 53 CO 0.56 -0.18 1.73 -0.11 0.21 0.00 0.00 175.17 177.39 3giv n LEU 54 N 2.83 3.35 -4.22 1.23 7.94 -1.26 -4.94 117.00 121.93 3giv n LEU 54 Ca 0.03 1.03 -0.15 0.00 -1.11 0.00 0.00 56.01 55.81 3giv n LEU 54 Cb 0.48 -1.42 -0.09 0.00 0.53 0.00 0.00 43.42 42.92 3giv n LEU 54 CO 0.53 -0.14 -0.14 -0.55 -1.11 0.00 0.00 177.39 175.98 3giv s SER 55 N 2.38 0.90 0.07 1.96 0.15 -1.23 -5.06 113.70 112.87 3giv s SER 55 Ca 0.85 -1.55 -0.06 0.00 0.70 0.00 0.00 55.95 55.89 3giv s SER 55 Cb -0.66 0.49 -0.02 0.00 -1.71 0.00 0.00 66.02 64.12 3giv s SER 55 CO 0.43 -0.99 0.11 0.72 1.20 0.00 0.00 173.24 174.71 3giv s PHE 56 N -3.75 0.29 0.68 3.44 -0.12 -1.26 -1.85 117.98 115.40 3giv s PHE 56 Ca 0.39 -0.76 -0.02 0.00 -0.05 0.00 0.00 56.93 56.49 3giv s PHE 56 Cb 0.04 -0.18 0.09 0.00 -0.63 0.00 0.00 43.02 42.34 3giv s PHE 56 CO 0.20 -0.48 0.94 -1.12 -0.05 0.00 0.00 175.22 174.71 3giv s SER 57 N -2.88 4.63 0.46 1.98 0.01 -0.41 -4.93 113.70 112.55 3giv s SER 57 Ca 0.06 -0.13 0.24 0.00 1.31 0.00 0.00 55.95 57.42 3giv s SER 57 Cb 0.06 -0.42 1.25 0.00 0.21 0.00 0.00 66.02 67.12 3giv s SER 57 CO -0.11 -1.65 1.83 0.11 0.41 0.00 0.00 173.24 173.83 3giv h LYS 58 N -0.40 0.24 -0.23 12.44 1.57 -2.03 0.76 116.57 128.92 3giv h LYS 58 Ca -0.39 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.37 3giv h LYS 58 Cb 1.28 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.54 3giv h LYS 58 CO 0.46 0.16 0.00 -0.40 -0.57 0.00 0.00 179.45 179.10 3giv n ASP 59 N -4.44 1.39 0.00 0.86 5.75 -1.26 -4.91 116.55 113.93 3giv n ASP 59 Ca 0.22 -1.89 0.00 0.00 -0.01 0.00 0.00 54.79 53.11 3giv n ASP 59 Cb 0.90 -0.15 0.00 0.00 -1.03 0.00 0.00 41.12 40.84 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 0.22 0.00 -2.54 2.11 7.02 0.26 -5.03 117.44 119.48 3giv n TRP 60 Ca 0.11 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.21 3giv n TRP 60 Cb 0.24 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.09 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 -3.60 6.94 0.44 -0.99 1.04 -1.26 -4.69 113.70 111.58 3giv s SER 61 Ca 0.00 2.09 -0.12 0.00 0.48 0.00 0.00 55.95 58.40 3giv s SER 61 Cb 0.00 -2.60 -0.07 0.00 0.10 0.00 0.00 66.02 63.46 3giv s SER 61 CO 0.00 -0.36 0.83 -0.36 0.98 0.00 0.00 173.24 174.32 3giv s PHE 62 N -1.51 3.47 -0.00 5.02 0.08 0.03 -1.29 117.98 123.78 3giv s PHE 62 Ca 0.53 1.16 -0.01 0.00 0.12 0.00 0.00 56.93 58.73 3giv s PHE 62 Cb -0.25 -2.53 -0.00 0.00 -0.57 0.00 0.00 43.02 39.66 3giv s PHE 62 CO 0.31 -0.18 0.02 1.52 -0.10 0.00 0.00 175.22 176.79 3giv s TYR 63 N -2.45 0.06 0.01 0.36 1.13 -0.77 -1.82 117.35 113.87 3giv s TYR 63 Ca 0.53 -0.12 -0.01 0.00 -1.41 0.00 0.00 57.07 56.06 3giv s TYR 63 Cb -0.10 -0.06 -0.01 0.00 -1.10 0.00 0.00 41.96 40.69 3giv s TYR 63 CO 0.32 -0.09 0.01 -0.51 -2.51 0.00 0.00 175.55 172.76 3giv s LEU 64 N -0.56 2.04 -0.24 -3.49 1.43 0.09 -3.51 118.68 114.44 3giv s LEU 64 Ca -0.06 -0.24 -0.04 0.00 -1.03 0.00 0.00 54.13 52.75 3giv s LEU 64 Cb -0.04 0.15 -0.00 0.00 0.03 0.00 0.00 46.19 46.32 3giv s LEU 64 CO -0.00 -0.18 -0.01 -0.22 0.23 0.00 0.00 176.35 176.16 3giv s LEU 65 N -0.83 3.12 -0.14 1.79 2.96 -1.26 -1.09 118.68 123.23 3giv s LEU 65 Ca -0.09 -0.47 -0.07 0.00 -0.22 0.00 0.00 54.13 53.28 3giv s LEU 65 Cb -0.06 -1.77 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 3giv s LEU 65 CO -0.00 -0.06 0.12 -0.31 -1.32 0.00 0.00 176.35 174.78 3giv s TYR 66 N 1.48 3.49 0.10 5.38 1.51 -0.11 -1.10 117.35 128.09 3giv s TYR 66 Ca 0.05 0.42 -0.17 0.00 -1.01 0.00 0.00 57.07 56.36 3giv s TYR 66 Cb -0.15 -1.98 0.04 0.00 -0.11 0.00 0.00 41.96 39.76 3giv s TYR 66 CO -0.02 0.57 0.41 1.52 -1.11 0.00 0.00 175.55 176.92 3giv s TYR 67 N -0.61 -0.23 -0.06 2.71 1.13 -0.56 -0.41 117.35 119.32 3giv s TYR 67 Ca 0.12 0.02 -0.25 0.00 -1.41 0.00 0.00 57.07 55.55 3giv s TYR 67 Cb -0.12 0.25 0.06 0.00 -1.10 0.00 0.00 41.96 41.05 3giv s TYR 67 CO 0.02 -0.66 0.56 -0.08 -2.51 0.00 0.00 175.55 172.89 3giv s THR 68 N -3.32 0.02 0.39 -3.49 -1.32 -0.85 -1.50 115.64 105.56 3giv s THR 68 Ca -0.00 -0.14 -0.26 0.00 -1.21 0.00 0.00 61.69 60.08 3giv s THR 68 Cb 0.01 -0.87 -0.09 0.00 -1.51 0.00 0.00 72.50 70.04 3giv s THR 68 CO -0.09 -0.08 1.28 -1.61 -2.21 0.00 0.00 174.62 171.92 3giv s GLU 69 N -1.07 4.04 0.10 7.08 2.02 -1.26 -0.93 118.70 128.68 3giv s GLU 69 Ca -0.11 2.12 -0.20 0.00 0.02 0.00 0.00 54.97 56.80 3giv s GLU 69 Cb -0.02 -2.79 0.05 0.00 0.10 0.00 0.00 34.13 31.47 3giv s GLU 69 CO 0.07 -0.42 0.49 -0.59 0.02 0.00 0.00 175.26 174.84 3giv s PHE 70 N -1.26 -0.37 -0.34 1.61 -0.71 -0.52 -4.80 117.98 111.58 3giv s PHE 70 Ca 0.56 0.23 0.01 0.00 -1.04 0.00 0.00 56.93 56.68 3giv s PHE 70 Cb -0.37 0.36 0.09 0.00 -1.21 0.00 0.00 43.02 41.89 3giv s PHE 70 CO 0.48 -0.71 0.06 0.99 -1.34 0.00 0.00 175.22 174.70 3giv s THR 71 N -3.24 2.63 0.55 -4.49 2.01 -1.26 -0.81 115.64 111.03 3giv s THR 71 Ca -0.01 -2.04 -0.20 0.00 0.31 0.00 0.00 61.69 59.76 3giv s THR 71 Cb 0.00 -2.79 -0.05 0.00 0.01 0.00 0.00 72.50 69.68 3giv s THR 71 CO -0.08 -0.47 1.18 -2.16 -0.69 0.00 0.00 174.62 172.39 3giv s PRO 72 N 1.04 3.23 0.40 4.92 0.04 -1.26 -4.78 135.00 138.58 3giv s PRO 72 Ca 0.05 1.76 0.04 0.00 0.04 0.00 0.00 61.00 62.89 3giv s PRO 72 Cb -0.20 -2.03 -0.04 0.00 0.04 0.00 0.00 34.50 32.26 3giv s PRO 72 CO -0.06 -0.99 0.06 0.95 0.04 0.00 0.00 177.00 177.01 3giv s THR 73 N -1.64 1.13 0.18 1.26 -4.23 -1.26 -0.50 115.64 110.58 3giv s THR 73 Ca 0.74 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 59.12 3giv s THR 73 Cb -0.28 -2.57 0.08 0.00 1.34 0.00 0.00 72.50 71.07 3giv s THR 73 CO 0.32 0.00 1.81 -0.33 -0.54 0.00 0.00 174.62 175.87 3giv h GLU 74 N 1.82 0.81 0.00 3.99 3.07 -1.97 -3.35 114.58 118.94 3giv h GLU 74 Ca -0.40 -0.08 -0.30 0.00 -0.50 0.00 0.00 59.36 58.08 3giv h GLU 74 Cb 1.27 -0.17 -0.06 0.00 -0.84 0.00 0.00 28.75 28.95 3giv h GLU 74 CO 0.68 0.59 -2.03 0.36 -1.40 0.00 0.00 179.01 177.21 3giv n LYS 75 N -4.61 0.66 -2.02 2.33 2.85 -1.26 -4.95 118.16 111.16 3giv n LYS 75 Ca 0.04 0.11 -0.41 0.00 -1.05 0.00 0.00 58.31 57.00 3giv n LYS 75 Cb 0.06 -1.64 -0.01 0.00 -0.65 0.00 0.00 35.03 32.78 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 -5.68 6.64 -0.08 -5.58 1.01 -1.26 -5.00 116.67 106.73 3giv s ASP 76 Ca -0.07 2.80 0.02 0.00 0.71 0.00 0.00 52.55 56.01 3giv s ASP 76 Cb 0.07 -2.66 -0.02 0.00 1.01 0.00 0.00 42.92 41.32 3giv s ASP 76 CO 0.83 -0.64 -0.12 -1.61 0.21 0.00 0.00 175.17 173.84 3giv s GLU 77 N -1.89 2.80 0.11 8.23 2.02 -1.26 -4.78 118.70 123.93 3giv s GLU 77 Ca 0.50 -0.65 0.09 0.00 0.02 0.00 0.00 54.97 54.93 3giv s GLU 77 Cb -0.42 -2.51 -0.04 0.00 0.10 0.00 0.00 34.13 31.27 3giv s GLU 77 CO 0.56 0.53 -0.24 0.71 0.02 0.00 0.00 175.26 176.84 3giv s TYR 78 N -0.47 2.05 0.20 1.61 2.02 -1.26 -0.99 117.35 120.51 3giv s TYR 78 Ca 0.06 -0.40 -0.07 0.00 -0.37 0.00 0.00 57.07 56.30 3giv s TYR 78 Cb -0.12 -1.13 -0.02 0.00 -0.40 0.00 0.00 41.96 40.29 3giv s TYR 78 CO 0.02 0.26 0.26 0.00 -1.57 0.00 0.00 175.55 174.52 3giv s ALA 79 N -1.08 0.41 -0.08 3.71 0.00 -0.82 -0.09 121.76 123.82 3giv s ALA 79 Ca 0.10 -1.22 0.04 0.00 0.00 0.00 0.00 51.96 50.89 3giv s ALA 79 Cb -0.10 1.10 -0.01 0.00 0.00 0.00 0.00 23.12 24.11 3giv s ALA 79 CO 0.05 -0.67 -0.22 0.00 0.00 0.00 0.00 175.76 174.92 3giv s ARG 81 N 0.04 3.03 -0.08 0.00 3.52 0.10 -1.03 118.95 124.52 3giv s ARG 81 Ca -0.08 -0.81 0.04 0.00 -0.13 0.00 0.00 55.73 54.75 3giv s ARG 81 Cb -0.15 -2.65 -0.01 0.00 -1.56 0.00 0.00 34.95 30.58 3giv s ARG 81 CO 0.05 -0.22 -0.23 0.08 -0.81 0.00 0.00 175.30 174.18 3giv s VAL 82 N 1.32 2.22 0.05 7.11 1.01 -0.00 -0.67 120.40 131.44 3giv s VAL 82 Ca 0.05 -0.98 0.08 0.00 0.00 0.00 0.00 61.98 61.12 3giv s VAL 82 Cb -0.13 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.38 3giv s VAL 82 CO -0.11 0.56 -0.22 0.21 0.00 0.00 0.00 175.10 175.54 3giv s ASN 83 N 0.09 2.61 0.04 3.32 2.47 0.29 -0.34 114.94 123.42 3giv s ASN 83 Ca -0.10 -0.56 -0.27 0.00 0.42 0.00 0.00 52.86 52.34 3giv s ASN 83 Cb -0.16 -0.21 0.07 0.00 -1.45 0.00 0.00 41.25 39.51 3giv s ASN 83 CO 0.06 0.16 0.67 -2.28 -3.72 0.00 0.00 177.10 172.00 3giv s HIS 84 N -0.86 -0.58 0.59 0.43 5.65 -1.26 -1.23 115.29 118.03 3giv s HIS 84 Ca 0.08 0.72 0.29 0.00 0.25 0.00 0.00 55.06 56.39 3giv s HIS 84 Cb -0.09 0.48 1.53 0.00 -1.18 0.00 0.00 32.58 33.32 3giv s HIS 84 CO 0.02 -0.69 1.96 -0.24 -0.65 0.00 0.00 174.74 175.14 3giv h VAL 85 N 2.50 0.40 0.00 0.89 3.04 -1.95 -0.50 116.25 120.63 3giv h VAL 85 Ca -0.29 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.40 3giv h VAL 85 Cb 1.22 0.68 0.00 0.00 -2.01 0.00 0.00 31.29 31.18 3giv h VAL 85 CO 0.38 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.29 3giv n THR 86 N -3.74 0.38 -3.97 3.17 -2.24 -1.26 -4.80 114.28 101.83 3giv n THR 86 Ca 0.06 -0.16 -0.35 0.00 -2.27 0.00 0.00 64.05 61.34 3giv n THR 86 Cb 0.56 -0.57 -0.09 0.00 -2.10 0.00 0.00 70.33 68.13 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 -3.92 3.90 0.33 3.22 1.43 -0.20 -4.98 118.68 118.47 3giv s LEU 87 Ca 0.12 0.13 0.08 0.00 -1.03 0.00 0.00 54.13 53.43 3giv s LEU 87 Cb 0.15 -1.99 0.57 0.00 0.03 0.00 0.00 46.19 44.96 3giv s LEU 87 CO 0.56 0.19 1.77 0.77 0.23 0.00 0.00 176.35 179.87 3giv h SER 88 N 6.55 0.19 -5.19 2.29 4.64 -1.87 -3.44 113.55 116.72 3giv h SER 88 Ca -0.39 -0.07 -0.08 0.00 -0.47 0.00 0.00 61.79 60.79 3giv h SER 88 Cb 1.17 -0.05 -0.12 0.00 -0.31 0.00 0.00 62.40 63.08 3giv h SER 88 CO 0.70 0.53 -0.22 0.00 -0.87 0.00 0.00 176.83 176.97 3giv s GLN 89 N -4.26 1.16 0.17 4.77 -2.07 -1.26 -5.14 119.66 113.03 3giv s GLN 89 Ca -0.04 -1.03 -0.33 0.00 -1.82 0.00 0.00 55.36 52.14 3giv s GLN 89 Cb 0.14 0.41 -0.14 0.00 -1.09 0.00 0.00 33.01 32.33 3giv s GLN 89 CO 0.75 -0.44 1.47 -2.30 -1.32 0.00 0.00 175.29 173.45 3giv n PRO 90 N -0.22 1.91 -3.12 9.60 -0.02 -1.26 -4.95 135.00 136.94 3giv n PRO 90 Ca -0.10 0.69 -0.40 0.00 -2.02 0.00 0.00 63.50 61.67 3giv n PRO 90 Cb 0.63 -2.39 -0.06 0.00 -0.02 0.00 0.00 33.50 31.66 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 0.38 4.27 -0.21 -0.52 2.47 0.54 -4.87 119.74 121.80 3giv s LYS 91 Ca 0.76 0.66 -0.05 0.00 -1.56 0.00 0.00 55.97 55.77 3giv s LYS 91 Cb -0.72 -3.54 -0.02 0.00 -1.46 0.00 0.00 37.83 32.09 3giv s LYS 91 CO 0.43 -0.15 0.01 0.42 0.16 0.00 0.00 175.35 176.23 3giv s ILE 92 N 1.59 4.01 -0.15 5.43 1.01 -1.26 -0.82 121.20 131.00 3giv s ILE 92 Ca 0.30 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 60.68 3giv s ILE 92 Cb -0.16 -2.82 0.01 0.00 0.01 0.00 0.00 42.46 39.49 3giv s ILE 92 CO 0.12 0.41 -0.19 -0.69 0.00 0.00 0.00 174.94 174.59 3giv s VAL 93 N 1.11 2.28 0.26 2.92 1.01 -0.20 -4.98 120.40 122.80 3giv s VAL 93 Ca 0.03 -0.89 -0.28 0.00 0.00 0.00 0.00 61.98 60.84 3giv s VAL 93 Cb -0.14 -1.94 -0.09 0.00 0.00 0.00 0.00 36.38 34.20 3giv s VAL 93 CO 0.02 0.53 0.91 -0.54 0.00 0.00 0.00 175.10 176.02 3giv s LYS 94 N 0.93 4.70 -0.04 2.72 1.02 -1.26 -0.48 119.74 127.32 3giv s LYS 94 Ca -0.04 1.36 -0.30 0.00 0.02 0.00 0.00 55.97 57.02 3giv s LYS 94 Cb -0.15 -3.08 -0.04 0.00 -0.52 0.00 0.00 37.83 34.04 3giv s LYS 94 CO -0.04 0.43 1.38 -0.46 -0.92 0.00 0.00 175.35 175.74 3giv s TRP 95 N -1.36 2.80 -0.13 3.18 -0.00 0.88 -4.89 118.94 119.42 3giv s TRP 95 Ca 0.44 0.84 -0.00 0.00 -0.00 0.00 0.00 56.10 57.38 3giv s TRP 95 Cb -0.22 -3.63 -0.01 0.00 -0.00 0.00 0.00 33.47 29.60 3giv s TRP 95 CO 0.28 -2.31 -0.13 0.34 -0.00 0.00 0.00 176.95 175.13 3giv s ASP 96 N 2.01 3.98 0.49 5.86 -1.08 -1.26 -4.70 116.67 121.96 3giv s ASP 96 Ca 0.62 -0.34 0.28 0.00 -0.52 0.00 0.00 52.55 52.59 3giv s ASP 96 Cb -0.29 -1.61 1.17 0.00 -1.46 0.00 0.00 42.92 40.74 3giv s ASP 96 CO 0.24 0.16 1.92 0.08 0.52 0.00 0.00 175.17 178.09 3giv h ARG 97 N 6.75 0.00 -0.97 4.34 0.11 -1.95 -2.73 114.38 119.93 3giv h ARG 97 Ca -0.26 0.00 -0.63 0.00 0.10 0.00 0.00 59.98 59.19 3giv h ARG 97 Cb 1.21 0.00 -0.30 0.00 1.11 0.00 0.00 29.97 31.99 3giv h ARG 97 CO 0.55 0.13 0.70 -3.47 0.10 0.00 0.00 179.97 177.99 3giv n ASP 98 N -3.32 6.71 0.00 0.08 4.64 -1.26 -4.77 116.55 118.63 3giv n ASP 98 Ca -0.00 -3.76 0.00 0.00 -1.38 0.00 0.00 54.79 49.65 3giv n ASP 98 Cb 0.36 -0.90 0.00 0.00 -1.04 0.00 0.00 41.12 39.53 3giv n ASP 98 CO 0.00 0.00 0.00 0.23 -0.82 0.00 0.00 177.20 176.61