#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i6k s ILE 1 N 0.00 4.51 -0.13 1.12 2.07 -1.26 -5.05 121.20 122.46 3i6k s ILE 1 Ca 0.00 -3.08 -0.32 0.00 -1.41 0.00 0.00 60.65 55.84 3i6k s ILE 1 Cb 0.00 -3.84 -0.09 0.00 0.13 0.00 0.00 42.46 38.66 3i6k s ILE 1 CO 0.00 -0.99 2.04 0.00 -1.91 0.00 0.00 174.94 174.08 3i6k n GLN 2 N 3.28 2.13 -4.14 3.50 6.02 -1.26 -4.89 117.38 122.03 3i6k n GLN 2 Ca 0.14 0.72 -0.35 0.00 -0.01 0.00 0.00 57.00 57.50 3i6k n GLN 2 Cb 0.40 -2.87 -0.12 0.00 1.02 0.00 0.00 30.24 28.67 3i6k n GLN 2 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3i6k s ARG 3 N 5.10 3.68 0.08 -1.09 0.52 -1.10 -4.97 118.95 121.16 3i6k s ARG 3 Ca 0.96 -0.50 -0.28 0.00 -0.52 0.00 0.00 55.73 55.40 3i6k s ARG 3 Cb -0.56 -3.06 -0.05 0.00 0.52 0.00 0.00 34.95 31.80 3i6k s ARG 3 CO 0.45 0.10 0.90 -0.08 0.02 0.00 0.00 175.30 176.68 3i6k s THR 4 N 0.78 4.62 0.21 0.02 -1.32 -1.26 -1.98 115.64 116.71 3i6k s THR 4 Ca 0.00 1.93 -0.31 0.00 -1.21 0.00 0.00 61.69 62.10 3i6k s THR 4 Cb -0.14 -4.26 -0.10 0.00 -1.51 0.00 0.00 72.50 66.49 3i6k s THR 4 CO 0.02 0.31 1.51 -2.16 -2.21 0.00 0.00 174.62 172.10 3i6k s PRO 5 N 0.10 4.23 0.41 7.08 0.04 -1.26 -4.41 135.00 141.19 3i6k s PRO 5 Ca 0.45 2.35 -0.16 0.00 0.04 0.00 0.00 61.00 63.68 3i6k s PRO 5 Cb -0.22 -3.13 -0.09 0.00 0.04 0.00 0.00 34.50 31.10 3i6k s PRO 5 CO 0.27 -0.53 0.85 0.15 0.04 0.00 0.00 177.00 177.79 3i6k s LYS 6 N 0.40 3.99 -0.05 4.56 1.02 0.13 -4.86 119.74 124.93 3i6k s LYS 6 Ca 0.65 0.80 0.01 0.00 0.02 0.00 0.00 55.97 57.44 3i6k s LYS 6 Cb -0.43 -2.29 0.02 0.00 -0.52 0.00 0.00 37.83 34.61 3i6k s LYS 6 CO 0.37 -0.03 -0.05 0.42 -0.92 0.00 0.00 175.35 175.15 3i6k s ILE 7 N -2.26 0.60 -0.10 2.17 1.01 -1.26 -2.05 121.20 119.31 3i6k s ILE 7 Ca 0.56 -0.14 0.01 0.00 0.00 0.00 0.00 60.65 61.09 3i6k s ILE 7 Cb -0.10 -0.64 0.02 0.00 0.01 0.00 0.00 42.46 41.75 3i6k s ILE 7 CO 0.23 0.25 -0.12 -1.10 0.00 0.00 0.00 174.94 174.20 3i6k s GLN 8 N 1.08 1.87 -0.21 2.79 -0.21 -1.02 -4.98 119.66 118.97 3i6k s GLN 8 Ca -0.08 -0.43 -0.04 0.00 0.02 0.00 0.00 55.36 54.83 3i6k s GLN 8 Cb -0.14 -1.67 -0.02 0.00 1.00 0.00 0.00 33.01 32.18 3i6k s GLN 8 CO -0.01 -0.11 -0.03 0.08 -2.12 0.00 0.00 175.29 173.11 3i6k s VAL 9 N 1.12 3.63 0.34 1.09 1.01 -1.26 -0.67 120.40 125.67 3i6k s VAL 9 Ca -0.05 -0.42 -0.18 0.00 0.00 0.00 0.00 61.98 61.34 3i6k s VAL 9 Cb -0.14 -2.64 0.04 0.00 0.00 0.00 0.00 36.38 33.64 3i6k s VAL 9 CO -0.02 0.43 0.77 -0.72 0.00 0.00 0.00 175.10 175.55 3i6k s TYR 10 N 1.22 0.01 0.22 5.22 1.13 -0.66 -4.40 117.35 120.09 3i6k s TYR 10 Ca 0.03 -0.60 0.07 0.00 -1.41 0.00 0.00 57.07 55.16 3i6k s TYR 10 Cb -0.14 0.79 -0.04 0.00 -1.10 0.00 0.00 41.96 41.47 3i6k s TYR 10 CO -0.00 -1.44 0.12 -1.54 -2.51 0.00 0.00 175.55 170.17 3i6k s SER 11 N -3.02 5.23 0.02 -0.18 1.04 -1.26 0.10 113.70 115.63 3i6k s SER 11 Ca 0.14 -0.32 -0.25 0.00 0.48 0.00 0.00 55.95 56.00 3i6k s SER 11 Cb -0.05 -1.25 -0.17 0.00 0.10 0.00 0.00 66.02 64.64 3i6k s SER 11 CO 0.10 0.01 1.38 -0.09 0.98 0.00 0.00 173.24 175.62 3i6k h ARG 12 N 1.94 -0.22 -6.19 4.02 2.43 -1.27 -3.45 114.38 111.64 3i6k h ARG 12 Ca -0.47 0.02 -0.52 0.00 -0.81 0.00 0.00 59.98 58.20 3i6k h ARG 12 Cb 1.23 0.05 -0.06 0.00 -0.42 0.00 0.00 29.97 30.77 3i6k h ARG 12 CO 0.61 0.08 -0.53 -1.01 -1.51 0.00 0.00 179.97 177.60 3i6k s HIS 13 N -4.96 2.95 0.15 2.20 3.76 -1.26 -5.03 115.29 113.10 3i6k s HIS 13 Ca -0.15 -0.20 -0.34 0.00 -0.15 0.00 0.00 55.06 54.23 3i6k s HIS 13 Cb 0.03 -1.46 -0.15 0.00 1.11 0.00 0.00 32.58 32.10 3i6k s HIS 13 CO 0.61 0.46 1.38 -2.30 -0.85 0.00 0.00 174.74 174.04 3i6k n PRO 14 N -1.16 1.59 -1.98 8.40 -0.02 -1.26 -4.84 135.00 135.72 3i6k n PRO 14 Ca -0.06 0.57 -0.42 0.00 -2.02 0.00 0.00 63.50 61.57 3i6k n PRO 14 Cb 0.59 -2.22 -0.03 0.00 -0.02 0.00 0.00 33.50 31.82 3i6k n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i6k s ALA 15 N 0.35 3.71 -0.20 3.55 0.00 -1.26 -4.99 121.76 122.92 3i6k s ALA 15 Ca 0.77 1.26 -0.04 0.00 0.00 0.00 0.00 51.96 53.95 3i6k s ALA 15 Cb -0.80 -3.63 0.08 0.00 0.00 0.00 0.00 23.12 18.77 3i6k s ALA 15 CO 0.46 -0.85 0.13 -2.00 0.00 0.00 0.00 175.76 173.49 3i6k s GLU 16 N 1.63 0.11 -0.37 0.00 2.12 -1.26 -5.10 118.70 115.83 3i6k s GLU 16 Ca 0.70 -0.12 -0.41 0.00 0.36 0.00 0.00 54.97 55.50 3i6k s GLU 16 Cb -0.41 -1.56 -0.16 0.00 0.26 0.00 0.00 34.13 32.25 3i6k s GLU 16 CO 0.31 -0.74 1.85 0.09 -0.54 0.00 0.00 175.26 176.23 3i6k n ASN 17 N 5.28 1.89 0.00 -1.70 3.02 -1.26 -1.05 115.26 121.45 3i6k n ASN 17 Ca -0.06 0.93 0.00 0.00 -0.03 0.00 0.00 54.58 55.42 3i6k n ASN 17 Cb 0.48 -1.08 0.00 0.00 -0.61 0.00 0.00 39.78 38.57 3i6k n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i6k n GLY 18 N 5.04 3.17 3.66 7.41 0.00 -1.03 -5.03 105.19 118.41 3i6k n GLY 18 Ca 0.34 -0.97 -0.43 0.00 0.00 0.00 0.00 46.02 44.97 3i6k n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i6k s LYS 19 N 0.00 4.24 0.49 1.61 1.02 -0.21 -4.89 119.74 121.99 3i6k s LYS 19 Ca 0.00 1.69 -0.23 0.00 0.02 0.00 0.00 55.97 57.44 3i6k s LYS 19 Cb 0.00 -3.76 -0.07 0.00 -0.52 0.00 0.00 37.83 33.48 3i6k s LYS 19 CO 0.00 -0.69 1.30 -1.13 -0.92 0.00 0.00 175.35 173.91 3i6k n SER 20 N 6.52 2.59 -0.18 2.83 3.41 -1.26 -4.25 113.62 123.28 3i6k n SER 20 Ca 0.14 1.04 0.00 0.00 -0.26 0.00 0.00 58.87 59.79 3i6k n SER 20 Cb 0.45 -1.54 0.00 0.00 -0.26 0.00 0.00 64.21 62.86 3i6k n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3i6k n ASN 21 N -0.37 0.00 -3.88 4.04 2.85 0.13 -4.97 115.26 113.05 3i6k n ASN 21 Ca 0.08 -0.18 -0.24 0.00 -0.11 0.00 0.00 54.58 54.14 3i6k n ASN 21 Cb 0.42 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.27 3i6k n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3i6k s PHE 22 N -1.24 1.05 -0.16 1.20 0.40 -1.26 -2.29 117.98 115.68 3i6k s PHE 22 Ca 0.00 -0.41 -0.25 0.00 -0.60 0.00 0.00 56.93 55.67 3i6k s PHE 22 Cb 0.00 -0.94 -0.02 0.00 0.51 0.00 0.00 43.02 42.58 3i6k s PHE 22 CO 0.00 -0.34 0.81 -1.17 0.70 0.00 0.00 175.22 175.22 3i6k s LEU 23 N 1.42 4.18 0.02 -0.37 2.96 -0.20 -0.67 118.68 126.02 3i6k s LEU 23 Ca -0.02 1.16 0.03 0.00 -0.22 0.00 0.00 54.13 55.08 3i6k s LEU 23 Cb -0.13 -3.21 -0.04 0.00 0.50 0.00 0.00 46.19 43.31 3i6k s LEU 23 CO -0.03 -0.37 -0.04 0.20 -1.32 0.00 0.00 176.35 174.78 3i6k s ASN 24 N 1.14 4.80 -0.13 3.68 0.01 0.28 -2.15 114.94 122.57 3i6k s ASN 24 Ca 0.38 -0.13 -0.02 0.00 -0.71 0.00 0.00 52.86 52.38 3i6k s ASN 24 Cb -0.17 -1.15 0.04 0.00 0.41 0.00 0.00 41.25 40.38 3i6k s ASN 24 CO 0.13 0.26 -0.01 0.00 -1.51 0.00 0.00 177.10 175.97 3i6k s TYR 26 N 1.85 3.48 0.01 0.00 5.04 0.16 -1.08 117.35 126.81 3i6k s TYR 26 Ca 0.02 -2.09 -0.14 0.00 -2.44 0.00 0.00 57.07 52.43 3i6k s TYR 26 Cb -0.14 -3.22 -0.06 0.00 0.35 0.00 0.00 41.96 38.89 3i6k s TYR 26 CO -0.07 -0.96 0.40 0.14 -1.34 0.00 0.00 175.55 173.73 3i6k s VAL 27 N 1.26 5.05 0.24 3.14 -7.23 -0.51 -2.44 120.40 119.92 3i6k s VAL 27 Ca 0.06 0.77 -0.20 0.00 -1.81 0.00 0.00 61.98 60.80 3i6k s VAL 27 Cb -0.24 -3.69 0.03 0.00 0.56 0.00 0.00 36.38 33.04 3i6k s VAL 27 CO -0.02 0.54 0.64 -0.94 -0.31 0.00 0.00 175.10 175.02 3i6k s SER 28 N -1.17 -0.30 -1.54 4.85 1.04 -0.87 -0.36 113.70 115.34 3i6k s SER 28 Ca 0.25 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 56.18 3i6k s SER 28 Cb -0.16 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.63 3i6k s SER 28 CO 0.14 -1.21 0.00 0.61 0.98 0.00 0.00 173.24 173.76 3i6k n GLY 29 N -0.42 1.23 3.85 7.32 0.00 -0.03 0.19 105.19 117.34 3i6k n GLY 29 Ca -0.07 -0.30 -0.21 0.00 0.00 0.00 0.00 46.02 45.43 3i6k n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3i6k s PHE 30 N -2.59 2.87 -0.29 1.61 -0.71 -1.19 -4.19 117.98 113.49 3i6k s PHE 30 Ca 0.00 -0.33 -0.18 0.00 -1.04 0.00 0.00 56.93 55.38 3i6k s PHE 30 Cb 0.00 -1.83 0.16 0.00 -1.21 0.00 0.00 43.02 40.14 3i6k s PHE 30 CO 0.00 0.16 1.10 -1.58 -1.34 0.00 0.00 175.22 173.56 3i6k s HIS 31 N -2.33 -0.38 0.00 3.49 2.46 -0.84 -0.83 115.29 116.86 3i6k s HIS 31 Ca 0.42 0.79 0.00 0.00 0.47 0.00 0.00 55.06 56.74 3i6k s HIS 31 Cb -0.05 0.29 0.00 0.00 -0.13 0.00 0.00 32.58 32.68 3i6k s HIS 31 CO 0.27 -0.19 0.00 -0.35 -2.47 0.00 0.00 174.74 172.00 3i6k n PRO 32 N 3.11 -0.31 0.10 2.88 -0.04 -1.26 -2.72 135.00 136.75 3i6k n PRO 32 Ca -0.16 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.42 3i6k n PRO 32 Cb 0.57 0.00 0.27 0.00 -0.04 0.00 0.00 33.50 34.30 3i6k n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3i6k h SER 33 N -0.41 0.00 -2.65 3.54 4.64 -1.99 -3.45 113.55 113.23 3i6k h SER 33 Ca 0.00 -0.09 -0.53 0.00 -0.47 0.00 0.00 61.79 60.70 3i6k h SER 33 Cb 0.00 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.12 3i6k h SER 33 CO 0.00 0.04 1.03 -1.81 -0.87 0.00 0.00 176.83 175.22 3i6k s ASP 34 N -4.58 6.52 -0.21 4.97 1.11 -1.26 -4.97 116.67 118.24 3i6k s ASP 34 Ca 0.08 2.64 -0.26 0.00 0.18 0.00 0.00 52.55 55.19 3i6k s ASP 34 Cb 0.12 -2.57 0.07 0.00 1.07 0.00 0.00 42.92 41.61 3i6k s ASP 34 CO 0.66 -0.93 0.69 -0.51 1.18 0.00 0.00 175.17 176.27 3i6k s ILE 35 N 2.36 0.00 -0.23 0.77 2.07 -1.26 -4.66 121.20 120.24 3i6k s ILE 35 Ca 0.76 -0.01 -0.07 0.00 -1.41 0.00 0.00 60.65 59.93 3i6k s ILE 35 Cb -0.43 -0.97 -0.03 0.00 0.13 0.00 0.00 42.46 41.15 3i6k s ILE 35 CO 0.34 -0.00 0.06 -1.61 -1.91 0.00 0.00 174.94 171.81 3i6k s GLU 36 N 0.01 3.69 -0.10 3.50 2.02 0.12 -5.00 118.70 122.95 3i6k s GLU 36 Ca -0.03 -0.47 -0.01 0.00 0.02 0.00 0.00 54.97 54.48 3i6k s GLU 36 Cb -0.04 -3.26 0.03 0.00 0.10 0.00 0.00 34.13 30.96 3i6k s GLU 36 CO 0.03 -0.09 -0.02 0.08 0.02 0.00 0.00 175.26 175.29 3i6k s VAL 37 N 1.32 0.60 0.12 2.63 1.01 -1.26 -0.22 120.40 124.61 3i6k s VAL 37 Ca 0.05 -0.10 0.09 0.00 0.00 0.00 0.00 61.98 62.02 3i6k s VAL 37 Cb -0.15 -0.76 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 3i6k s VAL 37 CO 0.03 0.23 -0.22 -1.81 0.00 0.00 0.00 175.10 173.33 3i6k s ASP 38 N 1.87 2.79 -0.18 3.32 1.01 0.66 -4.98 116.67 121.15 3i6k s ASP 38 Ca 0.04 -0.74 -0.06 0.00 0.71 0.00 0.00 52.55 52.50 3i6k s ASP 38 Cb -0.13 -0.17 -0.03 0.00 1.01 0.00 0.00 42.92 43.60 3i6k s ASP 38 CO -0.06 0.07 0.02 -0.76 0.21 0.00 0.00 175.17 174.65 3i6k s LEU 39 N -2.11 3.55 -0.04 1.23 2.01 -1.26 -0.36 118.68 121.70 3i6k s LEU 39 Ca 0.10 -0.04 -0.02 0.00 0.01 0.00 0.00 54.13 54.19 3i6k s LEU 39 Cb -0.09 -1.89 -0.04 0.00 0.01 0.00 0.00 46.19 44.18 3i6k s LEU 39 CO 0.05 0.15 0.08 -0.76 1.01 0.00 0.00 176.35 176.88 3i6k s LEU 40 N 0.51 3.92 -0.31 1.79 1.43 0.24 -0.04 118.68 126.21 3i6k s LEU 40 Ca 0.01 0.20 0.03 0.00 -1.03 0.00 0.00 54.13 53.33 3i6k s LEU 40 Cb -0.13 -2.15 0.09 0.00 0.03 0.00 0.00 46.19 44.03 3i6k s LEU 40 CO 0.02 0.32 0.03 -0.75 0.23 0.00 0.00 176.35 176.20 3i6k s LYS 41 N -1.44 1.40 -1.64 1.70 2.20 0.72 -2.39 119.74 120.29 3i6k s LYS 41 Ca 0.20 -1.55 0.00 0.00 -0.36 0.00 0.00 55.97 54.25 3i6k s LYS 41 Cb -0.12 -2.85 0.00 0.00 -1.51 0.00 0.00 37.83 33.36 3i6k s LYS 41 CO 0.10 -0.88 0.00 0.09 -0.36 0.00 0.00 175.35 174.30 3i6k n ASN 42 N 4.44 -4.93 0.00 1.43 3.02 0.13 -3.08 115.26 116.27 3i6k n ASN 42 Ca -0.01 0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.83 3i6k n ASN 42 Cb 0.42 -3.92 0.00 0.00 -0.61 0.00 0.00 39.78 35.67 3i6k n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i6k n GLY 43 N -0.98 0.84 3.25 7.41 0.00 -1.26 -5.05 105.19 109.40 3i6k n GLY 43 Ca -0.17 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.63 3i6k n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3i6k s GLU 44 N -0.77 1.03 0.48 1.61 2.02 -1.18 -5.07 118.70 116.82 3i6k s GLU 44 Ca 0.00 -1.09 -0.16 0.00 0.02 0.00 0.00 54.97 53.75 3i6k s GLU 44 Cb 0.00 -1.21 -0.08 0.00 0.10 0.00 0.00 34.13 32.95 3i6k s GLU 44 CO 0.00 0.28 0.93 -0.98 0.02 0.00 0.00 175.26 175.51 3i6k s ARG 45 N -1.84 3.94 0.24 1.61 1.70 -1.26 -0.20 118.95 123.13 3i6k s ARG 45 Ca 0.04 0.85 -0.18 0.00 -0.47 0.00 0.00 55.73 55.97 3i6k s ARG 45 Cb -0.10 -2.20 -0.08 0.00 -0.57 0.00 0.00 34.95 31.99 3i6k s ARG 45 CO 0.04 -0.19 0.71 0.42 -1.08 0.00 0.00 175.30 175.20 3i6k s ILE 46 N -2.52 4.63 -0.00 4.99 1.01 0.94 -4.81 121.20 125.44 3i6k s ILE 46 Ca 0.57 1.14 -0.01 0.00 0.00 0.00 0.00 60.65 62.35 3i6k s ILE 46 Cb -0.10 -3.78 -0.00 0.00 0.01 0.00 0.00 42.46 38.59 3i6k s ILE 46 CO 0.29 0.10 0.38 -0.08 0.00 0.00 0.00 174.94 175.63 3i6k h GLU 47 N 3.10 -0.03 -5.25 2.79 4.57 -1.96 -3.42 114.58 114.39 3i6k h GLU 47 Ca -0.48 0.00 -0.65 0.00 -1.18 0.00 0.00 59.36 57.05 3i6k h GLU 47 Cb 1.19 0.01 -0.16 0.00 -0.16 0.00 0.00 28.75 29.62 3i6k h GLU 47 CO 0.65 -0.02 0.35 0.21 -1.18 0.00 0.00 179.01 179.02 3i6k s LYS 48 N -1.81 3.14 -0.22 1.92 2.20 -1.26 -5.00 119.74 118.70 3i6k s LYS 48 Ca -0.00 -0.86 0.02 0.00 -0.36 0.00 0.00 55.97 54.77 3i6k s LYS 48 Cb 0.00 -4.18 0.04 0.00 -1.51 0.00 0.00 37.83 32.18 3i6k s LYS 48 CO 0.01 -1.58 -0.14 0.08 -0.36 0.00 0.00 175.35 173.36 3i6k s VAL 49 N 3.44 2.19 0.31 4.02 1.01 -1.26 -4.76 120.40 125.35 3i6k s VAL 49 Ca 0.20 -1.28 -0.01 0.00 0.00 0.00 0.00 61.98 60.89 3i6k s VAL 49 Cb -0.18 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3i6k s VAL 49 CO 0.11 0.24 0.52 -1.61 0.00 0.00 0.00 175.10 174.36 3i6k s GLU 50 N 1.20 3.53 0.06 2.72 2.02 -0.68 -4.89 118.70 122.67 3i6k s GLU 50 Ca -0.02 -0.24 -0.03 0.00 0.02 0.00 0.00 54.97 54.70 3i6k s GLU 50 Cb -0.17 -2.69 -0.03 0.00 0.10 0.00 0.00 34.13 31.34 3i6k s GLU 50 CO -0.08 0.21 0.02 -3.38 0.02 0.00 0.00 175.26 172.04 3i6k s HIS 51 N -2.18 0.44 0.91 1.61 -3.43 -1.26 -0.17 115.29 111.21 3i6k s HIS 51 Ca 0.41 -0.97 -0.12 0.00 -0.80 0.00 0.00 55.06 53.58 3i6k s HIS 51 Cb -0.10 -0.32 0.14 0.00 -1.43 0.00 0.00 32.58 30.86 3i6k s HIS 51 CO 0.33 -0.42 1.15 -1.54 -2.00 0.00 0.00 174.74 172.26 3i6k s SER 52 N -2.91 3.57 0.49 7.38 1.04 -0.00 -4.98 113.70 118.29 3i6k s SER 52 Ca 0.07 0.92 -0.19 0.00 0.48 0.00 0.00 55.95 57.22 3i6k s SER 52 Cb 0.07 -1.46 -0.08 0.00 0.10 0.00 0.00 66.02 64.64 3i6k s SER 52 CO -0.10 -2.51 1.00 -1.81 0.98 0.00 0.00 173.24 170.80 3i6k s ASP 53 N -4.11 6.51 0.30 7.02 1.01 -1.26 -4.73 116.67 121.42 3i6k s ASP 53 Ca 0.64 1.76 -0.29 0.00 0.71 0.00 0.00 52.55 55.37 3i6k s ASP 53 Cb -0.14 -2.54 -0.10 0.00 1.01 0.00 0.00 42.92 41.15 3i6k s ASP 53 CO 0.53 -0.66 1.25 -0.22 0.21 0.00 0.00 175.17 176.28 3i6k s LEU 54 N -3.64 4.46 0.22 1.23 2.96 -1.26 -4.93 118.68 117.72 3i6k s LEU 54 Ca 0.63 2.55 -0.19 0.00 -0.22 0.00 0.00 54.13 56.91 3i6k s LEU 54 Cb -0.13 -3.64 0.03 0.00 0.50 0.00 0.00 46.19 42.95 3i6k s LEU 54 CO 0.22 -0.43 0.59 -0.55 -1.32 0.00 0.00 176.35 174.86 3i6k s SER 55 N -0.49 -0.28 0.23 3.68 0.15 -1.25 -5.07 113.70 110.67 3i6k s SER 55 Ca 0.49 -0.52 0.01 0.00 0.70 0.00 0.00 55.95 56.63 3i6k s SER 55 Cb -0.37 0.63 -0.05 0.00 -1.71 0.00 0.00 66.02 64.52 3i6k s SER 55 CO 0.48 -1.15 0.08 0.72 1.20 0.00 0.00 173.24 174.58 3i6k s PHE 56 N -3.89 1.38 0.48 3.44 -0.12 -1.26 -1.64 117.98 116.36 3i6k s PHE 56 Ca 0.10 -1.20 0.04 0.00 -0.05 0.00 0.00 56.93 55.83 3i6k s PHE 56 Cb -0.03 -0.78 0.09 0.00 -0.63 0.00 0.00 43.02 41.68 3i6k s PHE 56 CO 0.01 -0.38 0.66 0.43 -0.05 0.00 0.00 175.22 175.89 3i6k n SER 57 N -0.37 1.32 0.01 1.98 7.64 0.11 -4.94 113.62 119.37 3i6k n SER 57 Ca -0.01 -2.01 0.04 0.00 1.01 0.00 0.00 58.87 57.90 3i6k n SER 57 Cb 0.66 -0.39 0.43 0.00 -1.01 0.00 0.00 64.21 63.90 3i6k n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3i6k h LYS 58 N 0.00 0.52 -0.06 1.43 3.64 -2.03 -1.03 116.57 119.04 3i6k h LYS 58 Ca -0.22 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.13 3i6k h LYS 58 Cb 0.92 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 3i6k h LYS 58 CO 0.28 0.34 0.00 -0.40 -2.27 0.00 0.00 179.45 177.40 3i6k n ASP 59 N -4.48 0.72 0.00 4.20 5.75 -1.26 -4.88 116.55 116.60 3i6k n ASP 59 Ca 0.03 -1.48 0.00 0.00 -0.01 0.00 0.00 54.79 53.33 3i6k n ASP 59 Cb 0.06 -0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.12 3i6k n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3i6k n TRP 60 N -0.34 0.00 -2.58 2.11 7.02 -0.39 -5.04 117.44 118.22 3i6k n TRP 60 Ca 0.16 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.30 3i6k n TRP 60 Cb 0.19 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.04 3i6k n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3i6k s SER 61 N -2.77 6.45 0.31 -0.99 1.04 -1.26 -4.69 113.70 111.80 3i6k s SER 61 Ca 0.00 1.91 -0.00 0.00 0.48 0.00 0.00 55.95 58.34 3i6k s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.52 3i6k s SER 61 CO 0.00 -0.71 0.52 -0.36 0.98 0.00 0.00 173.24 173.67 3i6k s PHE 62 N -1.97 3.49 -0.08 5.02 0.08 -0.01 0.09 117.98 124.60 3i6k s PHE 62 Ca 0.66 0.37 -0.07 0.00 0.12 0.00 0.00 56.93 58.01 3i6k s PHE 62 Cb -0.16 -1.90 0.02 0.00 -0.57 0.00 0.00 43.02 40.41 3i6k s PHE 62 CO 0.20 0.18 0.20 1.52 -0.10 0.00 0.00 175.22 177.22 3i6k s TYR 63 N -2.21 -0.23 0.00 0.36 -0.85 -0.65 -0.85 117.35 112.93 3i6k s TYR 63 Ca 0.40 0.55 -0.00 0.00 -0.52 0.00 0.00 57.07 57.50 3i6k s TYR 63 Cb -0.10 0.07 -0.00 0.00 0.38 0.00 0.00 41.96 42.31 3i6k s TYR 63 CO 0.34 -0.11 0.00 -0.51 -1.52 0.00 0.00 175.55 173.75 3i6k s LEU 64 N 0.18 2.01 -0.25 -3.49 1.43 0.51 -3.90 118.68 115.17 3i6k s LEU 64 Ca -0.01 -0.06 -0.05 0.00 -1.03 0.00 0.00 54.13 52.98 3i6k s LEU 64 Cb -0.02 0.03 -0.00 0.00 0.03 0.00 0.00 46.19 46.23 3i6k s LEU 64 CO -0.00 -0.04 0.02 -0.22 0.23 0.00 0.00 176.35 176.33 3i6k s LEU 65 N -0.21 3.35 -0.02 1.79 2.96 -1.26 -1.42 118.68 123.87 3i6k s LEU 65 Ca -0.02 -0.49 -0.02 0.00 -0.22 0.00 0.00 54.13 53.37 3i6k s LEU 65 Cb -0.01 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 3i6k s LEU 65 CO -0.00 -0.09 0.13 -0.31 -1.32 0.00 0.00 176.35 174.76 3i6k s TYR 66 N 1.50 3.44 0.11 5.38 1.51 -0.24 -0.82 117.35 128.23 3i6k s TYR 66 Ca 0.04 0.31 -0.19 0.00 -1.01 0.00 0.00 57.07 56.23 3i6k s TYR 66 Cb -0.16 -1.80 0.05 0.00 -0.11 0.00 0.00 41.96 39.94 3i6k s TYR 66 CO 0.00 0.61 0.47 1.52 -1.11 0.00 0.00 175.55 177.04 3i6k s TYR 67 N -1.23 -0.33 -0.19 2.71 1.13 0.76 -0.62 117.35 119.59 3i6k s TYR 67 Ca 0.24 0.12 -0.28 0.00 -1.41 0.00 0.00 57.07 55.74 3i6k s TYR 67 Cb -0.12 0.34 0.09 0.00 -1.10 0.00 0.00 41.96 41.17 3i6k s TYR 67 CO 0.15 -0.72 0.82 -0.08 -2.51 0.00 0.00 175.55 173.21 3i6k s THR 68 N -3.45 0.00 0.34 -3.49 -1.32 -0.91 -1.69 115.64 105.12 3i6k s THR 68 Ca 0.00 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.20 3i6k s THR 68 Cb 0.01 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.89 3i6k s THR 68 CO -0.10 0.00 1.37 -1.61 -2.21 0.00 0.00 174.62 172.08 3i6k s GLU 69 N -0.35 4.27 -0.10 7.08 2.02 -1.26 -1.04 118.70 129.31 3i6k s GLU 69 Ca -0.03 2.34 -0.30 0.00 0.02 0.00 0.00 54.97 57.00 3i6k s GLU 69 Cb -0.03 -3.04 0.07 0.00 0.10 0.00 0.00 34.13 31.23 3i6k s GLU 69 CO 0.02 -0.31 0.70 -0.59 0.02 0.00 0.00 175.26 175.10 3i6k s PHE 70 N -1.04 -0.68 -0.41 1.61 -0.71 -0.97 -4.85 117.98 110.93 3i6k s PHE 70 Ca 0.51 1.30 -0.07 0.00 -1.04 0.00 0.00 56.93 57.62 3i6k s PHE 70 Cb -0.42 0.38 0.09 0.00 -1.21 0.00 0.00 43.02 41.85 3i6k s PHE 70 CO 0.55 -0.55 0.23 0.99 -1.34 0.00 0.00 175.22 175.11 3i6k s THR 71 N -0.83 3.93 0.18 -4.49 2.01 -1.26 0.17 115.64 115.35 3i6k s THR 71 Ca -0.08 -1.56 -0.33 0.00 0.31 0.00 0.00 61.69 60.02 3i6k s THR 71 Cb -0.01 -3.46 -0.14 0.00 0.01 0.00 0.00 72.50 68.89 3i6k s THR 71 CO 0.08 -0.53 1.46 -2.65 -0.69 0.00 0.00 174.62 172.28 3i6k n PRO 72 N 4.83 1.90 -3.73 4.92 -0.02 -1.26 -4.81 135.00 136.82 3i6k n PRO 72 Ca -0.09 0.68 -0.13 0.00 -2.02 0.00 0.00 63.50 61.94 3i6k n PRO 72 Cb 0.42 -2.38 -0.09 0.00 -0.02 0.00 0.00 33.50 31.43 3i6k n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3i6k s THR 73 N 0.45 0.02 0.08 3.45 -4.23 -1.26 -2.46 115.64 111.69 3i6k s THR 73 Ca 0.76 -0.17 -0.22 0.00 -1.18 0.00 0.00 61.69 60.88 3i6k s THR 73 Cb -0.72 -0.60 -0.07 0.00 1.34 0.00 0.00 72.50 72.46 3i6k s THR 73 CO 0.44 -0.09 0.67 -1.83 -0.54 0.00 0.00 174.62 173.27 3i6k s GLU 74 N -0.40 4.39 -0.44 3.99 -1.05 -1.26 -0.75 118.70 123.18 3i6k s GLU 74 Ca -0.05 0.93 0.04 0.00 -0.15 0.00 0.00 54.97 55.73 3i6k s GLU 74 Cb -0.03 -3.29 0.52 0.00 -0.44 0.00 0.00 34.13 30.89 3i6k s GLU 74 CO 0.02 0.51 1.70 1.63 0.95 0.00 0.00 175.26 180.07 3i6k n LYS 75 N 2.06 2.47 -1.96 -4.83 4.01 -1.26 -5.12 118.16 113.53 3i6k n LYS 75 Ca -0.07 -3.34 -0.42 0.00 -0.51 0.00 0.00 58.31 53.98 3i6k n LYS 75 Cb 0.50 -2.12 -0.03 0.00 -0.51 0.00 0.00 35.03 32.87 3i6k n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 3i6k s ASP 76 N -2.20 6.61 -0.12 4.39 1.01 0.07 -5.01 116.67 121.42 3i6k s ASP 76 Ca 0.55 2.60 0.00 0.00 0.71 0.00 0.00 52.55 56.41 3i6k s ASP 76 Cb 0.46 -2.59 -0.02 0.00 1.01 0.00 0.00 42.92 41.77 3i6k s ASP 76 CO 0.03 -0.80 -0.13 -1.61 0.21 0.00 0.00 175.17 172.87 3i6k s GLU 77 N 1.05 3.25 0.23 8.23 2.02 -1.26 -4.71 118.70 127.50 3i6k s GLU 77 Ca 0.69 -0.68 0.12 0.00 0.02 0.00 0.00 54.97 55.11 3i6k s GLU 77 Cb -0.43 -2.60 -0.05 0.00 0.10 0.00 0.00 34.13 31.16 3i6k s GLU 77 CO 0.32 0.29 -0.22 0.71 0.02 0.00 0.00 175.26 176.37 3i6k s TYR 78 N 0.16 2.31 0.21 1.61 1.51 -1.26 0.20 117.35 122.08 3i6k s TYR 78 Ca -0.07 -0.34 -0.17 0.00 -1.01 0.00 0.00 57.07 55.48 3i6k s TYR 78 Cb -0.15 -1.09 0.02 0.00 -0.11 0.00 0.00 41.96 40.64 3i6k s TYR 78 CO 0.05 0.59 0.52 0.00 -1.11 0.00 0.00 175.55 175.59 3i6k s ALA 79 N -2.00 -0.82 -0.18 3.71 0.00 -1.00 -0.01 121.76 121.46 3i6k s ALA 79 Ca 0.24 -0.35 -0.02 0.00 0.00 0.00 0.00 51.96 51.84 3i6k s ALA 79 Cb -0.07 0.88 -0.01 0.00 0.00 0.00 0.00 23.12 23.92 3i6k s ALA 79 CO 0.12 -0.82 -0.08 0.00 0.00 0.00 0.00 175.76 174.98 3i6k s ARG 81 N 0.88 4.00 -0.17 0.00 3.52 0.52 -1.68 118.95 126.01 3i6k s ARG 81 Ca -0.02 -0.27 0.00 0.00 -0.13 0.00 0.00 55.73 55.31 3i6k s ARG 81 Cb -0.15 -3.62 0.03 0.00 -1.56 0.00 0.00 34.95 29.66 3i6k s ARG 81 CO 0.01 -0.10 -0.12 0.08 -0.81 0.00 0.00 175.30 174.36 3i6k s VAL 82 N 1.52 1.56 -0.13 7.11 1.01 -0.35 -0.25 120.40 130.87 3i6k s VAL 82 Ca 0.08 -0.78 -0.01 0.00 0.00 0.00 0.00 61.98 61.27 3i6k s VAL 82 Cb -0.15 -1.55 -0.02 0.00 0.00 0.00 0.00 36.38 34.66 3i6k s VAL 82 CO 0.09 0.32 -0.11 0.21 0.00 0.00 0.00 175.10 175.61 3i6k s ASN 83 N 1.46 4.20 0.16 3.32 2.47 0.69 -1.33 114.94 125.92 3i6k s ASN 83 Ca 0.02 -0.28 -0.08 0.00 0.42 0.00 0.00 52.86 52.95 3i6k s ASN 83 Cb -0.14 -1.64 -0.01 0.00 -1.45 0.00 0.00 41.25 38.00 3i6k s ASN 83 CO -0.09 0.17 0.26 -2.28 -3.72 0.00 0.00 177.10 171.43 3i6k s HIS 84 N 0.33 0.45 0.28 0.43 5.65 -1.26 -0.70 115.29 120.48 3i6k s HIS 84 Ca -0.09 -0.82 0.00 0.00 0.25 0.00 0.00 55.06 54.40 3i6k s HIS 84 Cb -0.15 -0.11 0.40 0.00 -1.18 0.00 0.00 32.58 31.54 3i6k s HIS 84 CO 0.05 -0.70 1.78 -0.24 -0.65 0.00 0.00 174.74 174.98 3i6k h VAL 85 N 2.58 1.24 0.00 0.89 3.04 -1.95 -2.31 116.25 119.74 3i6k h VAL 85 Ca -0.32 -1.00 0.00 0.00 -1.01 0.00 0.00 66.70 64.37 3i6k h VAL 85 Cb 1.22 0.97 0.00 0.00 -2.01 0.00 0.00 31.29 31.47 3i6k h VAL 85 CO 0.49 0.34 0.00 0.35 -1.01 0.00 0.00 177.57 177.75 3i6k n THR 86 N -4.21 0.06 -3.86 3.17 -2.24 -1.26 -4.75 114.28 101.18 3i6k n THR 86 Ca 0.02 0.01 -0.35 0.00 -2.27 0.00 0.00 64.05 61.46 3i6k n THR 86 Cb 0.31 -0.61 -0.09 0.00 -2.10 0.00 0.00 70.33 67.84 3i6k n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3i6k s LEU 87 N -2.14 4.05 0.22 3.22 1.43 -0.87 -4.94 118.68 119.66 3i6k s LEU 87 Ca 0.35 0.18 -0.09 0.00 -1.03 0.00 0.00 54.13 53.54 3i6k s LEU 87 Cb 0.17 -2.03 0.19 0.00 0.03 0.00 0.00 46.19 44.55 3i6k s LEU 87 CO 0.31 0.19 1.90 -1.28 0.23 0.00 0.00 176.35 177.70 3i6k h SER 88 N 6.56 0.95 -5.12 2.29 0.87 -1.86 -3.46 113.55 113.79 3i6k h SER 88 Ca -0.40 -0.02 -0.08 0.00 -1.23 0.00 0.00 61.79 60.06 3i6k h SER 88 Cb 1.16 -0.24 -0.14 0.00 -0.44 0.00 0.00 62.40 62.75 3i6k h SER 88 CO 0.73 0.69 -0.27 0.00 -0.53 0.00 0.00 176.83 177.45 3i6k s GLN 89 N -6.13 0.91 0.22 2.24 -2.07 -1.26 -5.13 119.66 108.44 3i6k s GLN 89 Ca -0.13 -0.84 -0.32 0.00 -1.82 0.00 0.00 55.36 52.25 3i6k s GLN 89 Cb 0.16 0.38 -0.13 0.00 -1.09 0.00 0.00 33.01 32.33 3i6k s GLN 89 CO 0.79 -0.31 1.46 -2.30 -1.32 0.00 0.00 175.29 173.61 3i6k n PRO 90 N -0.05 2.08 -3.53 9.60 -0.02 -1.26 -4.92 135.00 136.91 3i6k n PRO 90 Ca -0.16 0.74 -0.37 0.00 -2.02 0.00 0.00 63.50 61.70 3i6k n PRO 90 Cb 0.63 -2.44 -0.07 0.00 -0.02 0.00 0.00 33.50 31.60 3i6k n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3i6k s LYS 91 N -0.05 4.19 -0.16 -0.52 2.20 -0.44 -4.91 119.74 120.05 3i6k s LYS 91 Ca 0.71 0.15 -0.01 0.00 -0.36 0.00 0.00 55.97 56.46 3i6k s LYS 91 Cb -0.65 -3.40 -0.01 0.00 -1.51 0.00 0.00 37.83 32.26 3i6k s LYS 91 CO 0.46 0.30 -0.11 0.42 -0.36 0.00 0.00 175.35 176.06 3i6k s ILE 92 N 0.27 3.02 -0.21 5.43 1.09 -1.26 -1.21 121.20 128.33 3i6k s ILE 92 Ca 0.18 -0.65 -0.01 0.00 -1.10 0.00 0.00 60.65 59.07 3i6k s ILE 92 Cb -0.13 -2.30 0.01 0.00 -1.06 0.00 0.00 42.46 38.97 3i6k s ILE 92 CO 0.05 0.49 -0.12 -0.69 -0.10 0.00 0.00 174.94 174.58 3i6k s VAL 93 N 0.82 2.72 0.29 2.92 1.01 -0.68 -4.96 120.40 122.52 3i6k s VAL 93 Ca -0.04 -0.76 -0.29 0.00 0.00 0.00 0.00 61.98 60.89 3i6k s VAL 93 Cb -0.15 -2.22 -0.10 0.00 0.00 0.00 0.00 36.38 33.91 3i6k s VAL 93 CO 0.01 0.45 1.32 -0.54 0.00 0.00 0.00 175.10 176.33 3i6k s LYS 94 N 1.38 4.36 0.22 2.72 1.02 -1.26 -0.51 119.74 127.67 3i6k s LYS 94 Ca 0.05 2.18 -0.30 0.00 0.02 0.00 0.00 55.97 57.92 3i6k s LYS 94 Cb -0.14 -3.11 -0.09 0.00 -0.52 0.00 0.00 37.83 33.98 3i6k s LYS 94 CO -0.08 -0.21 1.28 -0.46 -0.92 0.00 0.00 175.35 174.96 3i6k s TRP 95 N -0.73 3.26 -0.34 3.18 -0.00 0.98 -4.89 118.94 120.40 3i6k s TRP 95 Ca 0.52 1.30 0.00 0.00 -0.00 0.00 0.00 56.10 57.92 3i6k s TRP 95 Cb -0.39 -3.58 0.11 0.00 -0.00 0.00 0.00 33.47 29.61 3i6k s TRP 95 CO 0.48 -1.72 0.13 0.34 -0.00 0.00 0.00 176.95 176.18 3i6k s ASP 96 N 0.10 3.98 0.53 5.86 2.15 -1.26 -4.79 116.67 123.25 3i6k s ASP 96 Ca 0.54 -1.92 0.22 0.00 0.43 0.00 0.00 52.55 51.82 3i6k s ASP 96 Cb -0.36 -0.96 1.43 0.00 -0.30 0.00 0.00 42.92 42.73 3i6k s ASP 96 CO 0.41 -0.38 2.15 0.08 -0.17 0.00 0.00 175.17 177.26 3i6k h ARG 97 N 7.71 0.00 -0.97 4.34 0.11 -1.94 -2.98 114.38 120.65 3i6k h ARG 97 Ca -0.09 0.00 0.14 0.00 0.10 0.00 0.00 59.98 60.13 3i6k h ARG 97 Cb 0.99 0.00 -0.09 0.00 1.11 0.00 0.00 29.97 31.98 3i6k h ARG 97 CO 0.47 0.05 0.59 0.22 0.10 0.00 0.00 179.97 181.40 3i6k h ASP 98 N 0.00 0.82 0.00 0.08 1.82 -2.01 -3.48 116.42 113.65 3i6k h ASP 98 Ca -0.00 0.07 0.00 0.00 -0.39 0.00 0.00 57.03 56.71 3i6k h ASP 98 Cb 0.10 -0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.02 3i6k h ASP 98 CO 0.01 0.39 0.00 0.23 -1.61 0.00 0.00 179.24 178.26