#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 0.00 -0.13 1.12 2.07 -1.26 -5.16 121.20 117.85 3i6k s ILE 1 Ca 0.00 -0.01 -0.16 0.00 -1.41 0.00 0.00 60.65 59.07 3i6k s ILE 1 Cb 0.00 -0.72 -0.05 0.00 0.13 0.00 0.00 42.46 41.82 3i6k s ILE 1 CO 0.00 -0.01 0.39 -1.10 -1.91 0.00 0.00 174.94 172.31 3i6k s GLN 2 N 0.21 4.26 -0.05 3.50 -0.21 -1.26 -4.97 119.66 121.14 3i6k s GLN 2 Ca -0.00 0.29 -0.15 0.00 0.02 0.00 0.00 55.36 55.51 3i6k s GLN 2 Cb -0.04 -3.41 -0.05 0.00 1.00 0.00 0.00 33.01 30.51 3i6k s GLN 2 CO 0.01 0.25 0.39 1.03 -2.12 0.00 0.00 175.29 174.85 3i6k s ARG 3 N 0.38 4.03 0.32 2.91 3.00 -0.44 -4.94 118.95 124.21 3i6k s ARG 3 Ca 0.22 0.35 -0.14 0.00 0.00 0.00 0.00 55.73 56.16 3i6k s ARG 3 Cb -0.14 -3.29 -0.09 0.00 0.00 0.00 0.00 34.95 31.43 3i6k s ARG 3 CO 0.08 0.53 0.72 -0.08 0.00 0.00 0.00 175.30 176.54 3i6k s THR 4 N -0.52 4.71 0.08 0.02 -1.32 -1.26 -1.88 115.64 115.46 3i6k s THR 4 Ca 0.23 0.89 -0.29 0.00 -1.21 0.00 0.00 61.69 61.31 3i6k s THR 4 Cb -0.16 -3.61 -0.05 0.00 -1.51 0.00 0.00 72.50 67.17 3i6k s THR 4 CO 0.11 -0.19 0.94 -2.16 -2.21 0.00 0.00 174.62 171.11 3i6k s PRO 5 N -3.00 4.64 0.51 7.08 0.04 -1.26 -4.24 135.00 138.77 3i6k s PRO 5 Ca 0.53 1.39 -0.20 0.00 0.04 0.00 0.00 61.00 62.77 3i6k s PRO 5 Cb -0.10 -3.39 -0.08 0.00 0.04 0.00 0.00 34.50 30.97 3i6k s PRO 5 CO 0.18 0.16 1.05 0.15 0.04 0.00 0.00 177.00 178.58 3i6k s LYS 6 N 0.22 3.69 -0.02 4.56 1.02 0.56 -4.85 119.74 124.91 3i6k s LYS 6 Ca 0.47 1.36 0.01 0.00 0.02 0.00 0.00 55.97 57.83 3i6k s LYS 6 Cb -0.22 -2.08 0.01 0.00 -0.52 0.00 0.00 37.83 35.02 3i6k s LYS 6 CO 0.28 -0.52 -0.05 0.42 -0.92 0.00 0.00 175.35 174.56 3i6k s ILE 7 N -2.03 0.48 -0.04 2.17 1.01 -1.26 -2.22 121.20 119.31 3i6k s ILE 7 Ca 0.67 -0.18 -0.01 0.00 0.00 0.00 0.00 60.65 61.14 3i6k s ILE 7 Cb -0.17 -0.45 0.03 0.00 0.01 0.00 0.00 42.46 41.88 3i6k s ILE 7 CO 0.23 0.17 0.03 -1.10 0.00 0.00 0.00 174.94 174.27 3i6k s GLN 8 N 0.36 0.10 -0.18 2.79 -0.21 -1.08 -4.98 119.66 116.46 3i6k s GLN 8 Ca -0.04 0.24 -0.04 0.00 0.02 0.00 0.00 55.36 55.54 3i6k s GLN 8 Cb -0.08 -0.51 -0.02 0.00 1.00 0.00 0.00 33.01 33.40 3i6k s GLN 8 CO -0.00 -0.25 -0.04 0.08 -2.12 0.00 0.00 175.29 172.96 3i6k s VAL 9 N 1.68 3.69 0.26 1.09 1.01 -1.26 -1.09 120.40 125.78 3i6k s VAL 9 Ca -0.01 -0.41 -0.20 0.00 0.00 0.00 0.00 61.98 61.36 3i6k s VAL 9 Cb -0.13 -2.64 0.02 0.00 0.00 0.00 0.00 36.38 33.63 3i6k s VAL 9 CO -0.03 0.46 0.67 -0.72 0.00 0.00 0.00 175.10 175.48 3i6k s TYR 10 N 0.86 -0.15 0.06 5.22 1.13 -0.42 -4.57 117.35 119.49 3i6k s TYR 10 Ca -0.01 -0.28 0.01 0.00 -1.41 0.00 0.00 57.07 55.39 3i6k s TYR 10 Cb -0.15 0.62 -0.04 0.00 -1.10 0.00 0.00 41.96 41.30 3i6k s TYR 10 CO 0.02 -1.17 0.15 -1.54 -2.51 0.00 0.00 175.55 170.50 3i6k s SER 11 N -2.92 6.01 0.19 -0.18 1.04 -1.26 0.11 113.70 116.69 3i6k s SER 11 Ca 0.12 0.16 -0.11 0.00 0.48 0.00 0.00 55.95 56.59 3i6k s SER 11 Cb -0.05 -1.77 0.11 0.00 0.10 0.00 0.00 66.02 64.42 3i6k s SER 11 CO 0.05 0.18 1.81 -0.09 0.98 0.00 0.00 173.24 176.17 3i6k h ARG 12 N 3.23 0.92 -6.21 4.02 2.43 -1.39 -3.44 114.38 113.94 3i6k h ARG 12 Ca -0.46 -0.10 -0.60 0.00 -0.81 0.00 0.00 59.98 58.01 3i6k h ARG 12 Cb 1.16 -0.18 -0.13 0.00 -0.42 0.00 0.00 29.97 30.40 3i6k h ARG 12 CO 0.71 0.68 -0.73 -1.01 -1.51 0.00 0.00 179.97 178.11 3i6k s HIS 13 N -5.87 2.39 0.23 2.20 3.76 -1.26 -5.02 115.29 111.71 3i6k s HIS 13 Ca -0.13 -0.30 -0.31 0.00 -0.15 0.00 0.00 55.06 54.16 3i6k s HIS 13 Cb 0.14 -1.04 -0.14 0.00 1.11 0.00 0.00 32.58 32.65 3i6k s HIS 13 CO 0.78 0.70 1.27 -2.30 -0.85 0.00 0.00 174.74 174.34 3i6k n PRO 14 N -0.68 1.66 -2.20 8.40 -0.02 -1.26 -4.85 135.00 136.04 3i6k n PRO 14 Ca -0.05 0.59 -0.42 0.00 -2.02 0.00 0.00 63.50 61.59 3i6k n PRO 14 Cb 0.60 -2.15 -0.03 0.00 -0.02 0.00 0.00 33.50 31.89 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 -0.28 3.57 -0.20 3.55 0.00 -1.26 -5.01 121.76 122.13 3i6k s ALA 15 Ca 0.68 1.02 -0.03 0.00 0.00 0.00 0.00 51.96 53.63 3i6k s ALA 15 Cb -0.72 -3.55 0.06 0.00 0.00 0.00 0.00 23.12 18.91 3i6k s ALA 15 CO 0.52 -0.71 0.04 -1.21 0.00 0.00 0.00 175.76 174.41 3i6k s GLU 16 N 1.57 0.62 -0.22 0.00 2.02 -1.26 -5.10 118.70 116.33 3i6k s GLU 16 Ca 0.64 -0.43 -0.36 0.00 0.02 0.00 0.00 54.97 54.84 3i6k s GLU 16 Cb -0.34 -2.08 -0.12 0.00 0.10 0.00 0.00 34.13 31.68 3i6k s GLU 16 CO 0.29 -0.66 1.94 0.09 0.02 0.00 0.00 175.26 176.93 3i6k n ASN 17 N 5.06 2.82 0.00 -0.19 3.02 -1.26 -0.17 115.26 124.53 3i6k n ASN 17 Ca -0.09 0.83 0.00 0.00 -0.03 0.00 0.00 54.58 55.29 3i6k n ASN 17 Cb 0.47 -1.29 0.00 0.00 -0.61 0.00 0.00 39.78 38.35 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 4.95 2.38 3.84 7.41 0.00 -0.67 -4.98 105.19 118.12 3i6k n GLY 18 Ca 0.29 -0.27 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 3i6k n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i6k s LYS 19 N 0.00 4.07 -0.08 1.61 2.20 0.76 -4.95 119.74 123.35 3i6k s LYS 19 Ca 0.00 0.74 -0.01 0.00 -0.36 0.00 0.00 55.97 56.34 3i6k s LYS 19 Cb 0.00 -2.50 -0.03 0.00 -1.51 0.00 0.00 37.83 33.79 3i6k s LYS 19 CO 0.00 0.19 -0.01 -1.54 -0.36 0.00 0.00 175.35 173.63 3i6k s SER 20 N -2.15 5.14 0.00 1.43 1.04 -1.26 -3.79 113.70 114.10 3i6k s SER 20 Ca 0.53 0.11 0.00 0.00 0.48 0.00 0.00 55.95 57.06 3i6k s SER 20 Cb -0.11 -1.41 0.00 0.00 0.10 0.00 0.00 66.02 64.59 3i6k s SER 20 CO 0.18 0.37 0.00 -0.46 0.98 0.00 0.00 173.24 174.31 3i6k n ASN 21 N 2.09 0.00 -4.84 7.02 2.04 -0.21 -4.99 115.26 116.37 3i6k n ASN 21 Ca -0.18 -0.93 -0.38 0.00 -0.44 0.00 0.00 54.58 52.65 3i6k n ASN 21 Cb 0.53 0.00 -0.06 0.00 -2.53 0.00 0.00 39.78 37.72 3i6k n ASN 21 CO 0.00 0.00 0.00 -0.36 -0.44 0.00 0.00 177.26 176.46 3i6k s PHE 22 N -8.27 3.72 -0.23 -2.53 0.40 -1.26 -0.91 117.98 108.90 3i6k s PHE 22 Ca 0.00 0.97 -0.17 0.00 -0.60 0.00 0.00 56.93 57.13 3i6k s PHE 22 Cb 0.00 -2.27 -0.03 0.00 0.51 0.00 0.00 43.02 41.23 3i6k s PHE 22 CO 0.00 0.65 0.45 -1.17 0.70 0.00 0.00 175.22 175.84 3i6k s LEU 23 N -1.10 4.10 -0.05 -0.37 2.96 -0.15 -0.90 118.68 123.17 3i6k s LEU 23 Ca 0.24 0.50 0.02 0.00 -0.22 0.00 0.00 54.13 54.67 3i6k s LEU 23 Cb -0.16 -2.57 -0.03 0.00 0.50 0.00 0.00 46.19 43.92 3i6k s LEU 23 CO 0.13 -0.17 -0.09 0.20 -1.32 0.00 0.00 176.35 175.10 3i6k s ASN 24 N 1.30 4.45 -0.14 3.68 0.01 0.30 -2.19 114.94 122.36 3i6k s ASN 24 Ca 0.20 -0.10 -0.00 0.00 -0.71 0.00 0.00 52.86 52.25 3i6k s ASN 24 Cb -0.15 -1.05 0.03 0.00 0.41 0.00 0.00 41.25 40.49 3i6k s ASN 24 CO 0.09 0.35 -0.07 0.00 -1.51 0.00 0.00 177.10 175.95 3i6k s TYR 26 N 1.66 3.45 -0.10 0.00 5.04 -0.25 -0.74 117.35 126.41 3i6k s TYR 26 Ca 0.03 -2.01 -0.15 0.00 -2.44 0.00 0.00 57.07 52.51 3i6k s TYR 26 Cb -0.14 -3.07 -0.05 0.00 0.35 0.00 0.00 41.96 39.06 3i6k s TYR 26 CO -0.08 -0.92 0.36 0.14 -1.34 0.00 0.00 175.55 173.71 3i6k s VAL 27 N 1.27 5.21 0.24 3.14 -7.23 -0.67 -2.62 120.40 119.74 3i6k s VAL 27 Ca 0.05 0.71 -0.14 0.00 -1.81 0.00 0.00 61.98 60.79 3i6k s VAL 27 Cb -0.23 -3.69 0.00 0.00 0.56 0.00 0.00 36.38 33.02 3i6k s VAL 27 CO -0.01 0.44 0.50 -0.94 -0.31 0.00 0.00 175.10 174.78 3i6k s SER 28 N -0.02 -0.13 -1.54 4.85 1.04 -0.94 0.51 113.70 117.48 3i6k s SER 28 Ca 0.21 -0.83 -0.00 0.00 0.48 0.00 0.00 55.95 55.81 3i6k s SER 28 Cb -0.14 0.59 0.00 0.00 0.10 0.00 0.00 66.02 66.57 3i6k s SER 28 CO 0.08 -1.14 0.03 0.61 0.98 0.00 0.00 173.24 173.80 3i6k n GLY 29 N -0.38 -0.38 3.59 7.32 0.00 0.67 -0.32 105.19 115.70 3i6k n GLY 29 Ca -0.03 -0.12 -0.27 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.91 2.69 -0.25 1.61 -0.71 -1.18 -4.35 117.98 112.87 3i6k s PHE 30 Ca 0.01 -0.20 -0.17 0.00 -1.04 0.00 0.00 56.93 55.53 3i6k s PHE 30 Cb -0.01 -1.31 0.07 0.00 -1.21 0.00 0.00 43.02 40.56 3i6k s PHE 30 CO 0.02 0.51 0.64 -1.58 -1.34 0.00 0.00 175.22 173.46 3i6k s HIS 31 N -1.71 -0.87 0.28 3.49 2.46 -0.79 -1.18 115.29 116.97 3i6k s HIS 31 Ca 0.25 1.87 -0.05 0.00 0.47 0.00 0.00 55.06 57.61 3i6k s HIS 31 Cb -0.09 0.44 0.07 0.00 -0.13 0.00 0.00 32.58 32.87 3i6k s HIS 31 CO 0.16 -0.43 0.34 -0.35 -2.47 0.00 0.00 174.74 171.99 3i6k n PRO 32 N 3.72 -0.71 0.20 2.88 -0.04 -1.26 -1.32 135.00 138.47 3i6k n PRO 32 Ca -0.18 -0.53 0.13 0.00 -0.04 0.00 0.00 63.50 62.88 3i6k n PRO 32 Cb 0.57 -0.39 0.33 0.00 -0.04 0.00 0.00 33.50 33.98 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 -0.76 0.00 -2.67 3.54 4.64 -1.99 -3.45 113.55 112.86 3i6k h SER 33 Ca -0.11 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.68 3i6k h SER 33 Cb 0.32 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.46 3i6k h SER 33 CO 0.08 0.00 1.01 -1.81 -0.87 0.00 0.00 176.83 175.23 3i6k s ASP 34 N -5.65 6.44 -0.25 4.97 1.11 -1.26 -4.98 116.67 117.05 3i6k s ASP 34 Ca 0.07 2.79 -0.26 0.00 0.18 0.00 0.00 52.55 55.32 3i6k s ASP 34 Cb 0.07 -2.59 0.10 0.00 1.07 0.00 0.00 42.92 41.57 3i6k s ASP 34 CO 0.61 -0.95 0.89 -0.51 1.18 0.00 0.00 175.17 176.40 3i6k s ILE 35 N 1.51 0.00 -0.22 0.77 2.07 -1.26 -4.68 121.20 119.38 3i6k s ILE 35 Ca 0.75 0.00 -0.04 0.00 -1.41 0.00 0.00 60.65 59.94 3i6k s ILE 35 Cb -0.48 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.10 3i6k s ILE 35 CO 0.33 0.00 -0.02 -1.61 -1.91 0.00 0.00 174.94 171.73 3i6k s GLU 36 N 0.08 3.44 -0.12 3.50 2.02 -0.32 -5.00 118.70 122.30 3i6k s GLU 36 Ca 0.01 -0.59 -0.00 0.00 0.02 0.00 0.00 54.97 54.40 3i6k s GLU 36 Cb -0.04 -3.07 0.02 0.00 0.10 0.00 0.00 34.13 31.14 3i6k s GLU 36 CO -0.02 -0.18 -0.09 0.08 0.02 0.00 0.00 175.26 175.07 3i6k s VAL 37 N 1.47 1.14 0.16 2.63 1.01 -1.26 -0.19 120.40 125.36 3i6k s VAL 37 Ca 0.06 -0.37 0.11 0.00 0.00 0.00 0.00 61.98 61.78 3i6k s VAL 37 Cb -0.14 -1.13 -0.04 0.00 0.00 0.00 0.00 36.38 35.07 3i6k s VAL 37 CO -0.02 0.39 -0.24 -1.81 0.00 0.00 0.00 175.10 173.42 3i6k s ASP 38 N 1.60 3.49 -0.13 3.32 1.01 0.77 -4.97 116.67 121.75 3i6k s ASP 38 Ca 0.04 -0.77 -0.02 0.00 0.71 0.00 0.00 52.55 52.51 3i6k s ASP 38 Cb -0.13 -0.30 -0.03 0.00 1.01 0.00 0.00 42.92 43.47 3i6k s ASP 38 CO -0.08 0.15 -0.05 -0.76 0.21 0.00 0.00 175.17 174.64 3i6k s LEU 39 N -2.38 3.21 -0.13 1.23 1.02 -1.26 0.13 118.68 120.50 3i6k s LEU 39 Ca 0.18 -0.11 -0.02 0.00 0.02 0.00 0.00 54.13 54.20 3i6k s LEU 39 Cb -0.09 -1.75 -0.02 0.00 0.02 0.00 0.00 46.19 44.34 3i6k s LEU 39 CO 0.09 0.22 -0.07 -0.76 0.02 0.00 0.00 176.35 175.85 3i6k s LEU 40 N 0.05 3.08 -0.37 1.79 1.43 0.13 -0.65 118.68 124.13 3i6k s LEU 40 Ca -0.00 -0.17 -0.03 0.00 -1.03 0.00 0.00 54.13 52.90 3i6k s LEU 40 Cb -0.14 -1.72 0.09 0.00 0.03 0.00 0.00 46.19 44.46 3i6k s LEU 40 CO 0.03 0.20 0.14 -0.75 0.23 0.00 0.00 176.35 176.21 3i6k s LYS 41 N 0.14 2.19 -0.94 1.70 2.20 0.30 -1.16 119.74 124.17 3i6k s LYS 41 Ca -0.03 -1.60 -0.02 0.00 -0.36 0.00 0.00 55.97 53.95 3i6k s LYS 41 Cb -0.14 -3.47 -0.03 0.00 -1.51 0.00 0.00 37.83 32.68 3i6k s LYS 41 CO 0.03 -0.91 0.80 0.09 -0.36 0.00 0.00 175.35 175.01 3i6k n ASN 42 N 4.63 -3.87 -0.80 1.43 3.02 0.87 -2.91 115.26 117.63 3i6k n ASN 42 Ca -0.06 -0.55 -0.10 0.00 -0.03 0.00 0.00 54.58 53.83 3i6k n ASN 42 Cb 0.42 -4.41 -0.04 0.00 -0.61 0.00 0.00 39.78 35.14 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 -1.19 0.97 3.07 7.41 0.00 -1.26 -4.95 105.19 109.25 3i6k n GLY 43 Ca -0.16 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.61 3i6k n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3i6k s GLU 44 N -2.84 1.84 0.36 1.61 2.12 -1.15 -5.06 118.70 115.59 3i6k s GLU 44 Ca 0.00 -0.51 -0.28 0.00 0.36 0.00 0.00 54.97 54.54 3i6k s GLU 44 Cb 0.00 -1.52 -0.10 0.00 0.26 0.00 0.00 34.13 32.77 3i6k s GLU 44 CO 0.00 0.11 1.36 -0.98 -0.54 0.00 0.00 175.26 175.21 3i6k s ARG 45 N 0.44 4.20 0.21 4.30 1.70 -1.26 -0.54 118.95 128.00 3i6k s ARG 45 Ca -0.12 2.32 -0.25 0.00 -0.47 0.00 0.00 55.73 57.21 3i6k s ARG 45 Cb -0.15 -2.98 -0.08 0.00 -0.57 0.00 0.00 34.95 31.17 3i6k s ARG 45 CO 0.04 -0.36 0.82 0.42 -1.08 0.00 0.00 175.30 175.14 3i6k s ILE 46 N -1.16 4.33 -0.08 4.99 1.01 0.18 -4.83 121.20 125.63 3i6k s ILE 46 Ca 0.52 1.72 -0.15 0.00 0.00 0.00 0.00 60.65 62.74 3i6k s ILE 46 Cb -0.42 -4.12 -0.12 0.00 0.01 0.00 0.00 42.46 37.82 3i6k s ILE 46 CO 0.55 0.43 0.55 -0.08 0.00 0.00 0.00 174.94 176.40 3i6k h GLU 47 N 4.02 -0.16 -4.45 2.79 4.57 -1.94 -3.41 114.58 116.00 3i6k h GLU 47 Ca -0.47 0.01 -0.73 0.00 -1.18 0.00 0.00 59.36 56.99 3i6k h GLU 47 Cb 1.20 0.04 -0.22 0.00 -0.16 0.00 0.00 28.75 29.61 3i6k h GLU 47 CO 0.66 0.20 0.26 0.21 -1.18 0.00 0.00 179.01 179.16 3i6k s LYS 48 N -2.64 3.35 -0.02 1.92 2.20 -1.26 -5.00 119.74 118.30 3i6k s LYS 48 Ca -0.09 -1.82 0.07 0.00 -0.36 0.00 0.00 55.97 53.76 3i6k s LYS 48 Cb -0.00 -4.48 -0.02 0.00 -1.51 0.00 0.00 37.83 31.82 3i6k s LYS 48 CO 0.33 -1.50 -0.23 0.08 -0.36 0.00 0.00 175.35 173.67 3i6k s VAL 49 N 1.79 1.84 0.31 4.02 1.01 -1.26 -4.79 120.40 123.32 3i6k s VAL 49 Ca 0.18 -0.99 0.11 0.00 0.00 0.00 0.00 61.98 61.27 3i6k s VAL 49 Cb -0.15 -1.53 -0.06 0.00 0.00 0.00 0.00 36.38 34.64 3i6k s VAL 49 CO -0.03 0.52 -0.13 -1.61 0.00 0.00 0.00 175.10 173.86 3i6k s GLU 50 N -0.53 1.81 -0.00 2.72 2.02 -0.77 -4.98 118.70 118.97 3i6k s GLU 50 Ca 0.09 -1.82 -0.07 0.00 0.02 0.00 0.00 54.97 53.18 3i6k s GLU 50 Cb -0.09 -1.78 0.00 0.00 0.10 0.00 0.00 34.13 32.37 3i6k s GLU 50 CO -0.01 0.23 0.14 -3.38 0.02 0.00 0.00 175.26 172.26 3i6k s HIS 51 N -2.54 0.02 1.17 1.61 -3.43 -1.26 -0.80 115.29 110.06 3i6k s HIS 51 Ca 0.32 -0.08 -0.15 0.00 -0.80 0.00 0.00 55.06 54.34 3i6k s HIS 51 Cb -0.01 -0.04 0.27 0.00 -1.43 0.00 0.00 32.58 31.37 3i6k s HIS 51 CO 0.16 -0.27 1.04 -1.54 -2.00 0.00 0.00 174.74 172.14 3i6k s SER 52 N -1.24 1.06 0.29 7.38 1.04 -0.71 -4.97 113.70 116.55 3i6k s SER 52 Ca -0.13 1.15 -0.29 0.00 0.48 0.00 0.00 55.95 57.16 3i6k s SER 52 Cb -0.07 -1.75 -0.09 0.00 0.10 0.00 0.00 66.02 64.20 3i6k s SER 52 CO 0.01 -4.10 1.03 -1.81 0.98 0.00 0.00 173.24 169.35 3i6k s ASP 53 N -3.12 7.33 0.14 7.02 1.01 -1.26 -4.76 116.67 123.03 3i6k s ASP 53 Ca 0.68 2.09 -0.33 0.00 0.71 0.00 0.00 52.55 55.70 3i6k s ASP 53 Cb -0.19 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.00 3i6k s ASP 53 CO 0.60 -0.08 1.68 -0.11 0.21 0.00 0.00 175.17 177.47 3i6k n LEU 54 N 1.06 3.45 -4.19 1.23 7.94 -1.26 -4.95 117.00 120.28 3i6k n LEU 54 Ca -0.00 1.05 -0.13 0.00 -1.11 0.00 0.00 56.01 55.82 3i6k n LEU 54 Cb 0.47 -1.47 -0.09 0.00 0.53 0.00 0.00 43.42 42.86 3i6k n LEU 54 CO 0.51 -0.10 -0.15 -0.55 -1.11 0.00 0.00 177.39 175.98 3i6k s SER 55 N 1.60 0.41 0.06 1.96 0.15 -1.25 -5.07 113.70 111.57 3i6k s SER 55 Ca 0.80 -1.40 -0.00 0.00 0.70 0.00 0.00 55.95 56.05 3i6k s SER 55 Cb -0.62 0.45 -0.04 0.00 -1.71 0.00 0.00 66.02 64.10 3i6k s SER 55 CO 0.38 -0.93 -0.04 0.72 1.20 0.00 0.00 173.24 174.57 3i6k s PHE 56 N -3.97 0.63 0.81 3.44 -0.12 -1.26 -1.85 117.98 115.65 3i6k s PHE 56 Ca 0.37 -1.00 -0.05 0.00 -0.05 0.00 0.00 56.93 56.20 3i6k s PHE 56 Cb 0.05 -0.42 0.16 0.00 -0.63 0.00 0.00 43.02 42.18 3i6k s PHE 56 CO 0.15 -0.30 1.11 -1.12 -0.05 0.00 0.00 175.22 175.00 3i6k s SER 57 N -2.91 3.87 0.39 1.98 0.01 0.18 -4.90 113.70 112.32 3i6k s SER 57 Ca 0.08 -0.30 0.15 0.00 1.31 0.00 0.00 55.95 57.18 3i6k s SER 57 Cb 0.07 0.09 1.00 0.00 0.21 0.00 0.00 66.02 67.38 3i6k s SER 57 CO -0.08 -2.20 1.83 0.50 0.41 0.00 0.00 173.24 173.70 3i6k h LYS 58 N -0.89 0.49 -0.72 12.44 3.64 -2.02 0.03 116.57 129.53 3i6k h LYS 58 Ca -0.37 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.98 3i6k h LYS 58 Cb 1.25 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 3i6k h LYS 58 CO 0.37 0.32 0.00 -0.40 -2.27 0.00 0.00 179.45 177.47 3i6k n ASP 59 N -4.57 3.88 0.00 4.20 5.75 -1.26 -4.89 116.55 119.66 3i6k n ASP 59 Ca 0.21 -2.55 0.00 0.00 -0.01 0.00 0.00 54.79 52.44 3i6k n ASP 59 Cb 0.68 -0.60 0.00 0.00 -1.03 0.00 0.00 41.12 40.17 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 0.42 0.00 -2.66 2.11 7.02 -0.00 -4.98 117.44 119.34 3i6k n TRP 60 Ca 0.17 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.29 3i6k n TRP 60 Cb 0.82 -0.54 -0.05 0.00 -2.42 0.00 0.00 31.31 29.12 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 -2.76 7.03 0.60 -0.99 1.04 -1.26 -4.69 113.70 112.68 3i6k s SER 61 Ca 0.00 1.94 -0.05 0.00 0.48 0.00 0.00 55.95 58.32 3i6k s SER 61 Cb 0.00 -2.58 0.02 0.00 0.10 0.00 0.00 66.02 63.56 3i6k s SER 61 CO 0.00 -0.29 0.90 -0.36 0.98 0.00 0.00 173.24 174.47 3i6k s PHE 62 N -1.66 3.12 -0.15 5.02 0.08 -0.33 0.50 117.98 124.56 3i6k s PHE 62 Ca 0.54 0.48 -0.16 0.00 0.12 0.00 0.00 56.93 57.92 3i6k s PHE 62 Cb -0.20 -2.83 0.04 0.00 -0.57 0.00 0.00 43.02 39.47 3i6k s PHE 62 CO 0.25 -0.95 0.44 1.52 -0.10 0.00 0.00 175.22 176.39 3i6k s TYR 63 N -3.00 -0.46 0.06 0.36 -0.85 -0.77 -0.24 117.35 112.46 3i6k s TYR 63 Ca 0.55 1.11 0.02 0.00 -0.52 0.00 0.00 57.07 58.23 3i6k s TYR 63 Cb -0.11 0.17 -0.03 0.00 0.38 0.00 0.00 41.96 42.37 3i6k s TYR 63 CO 0.44 -0.26 -0.06 -0.51 -1.52 0.00 0.00 175.55 173.64 3i6k s LEU 64 N 0.07 2.38 -0.28 -3.49 1.43 0.18 -3.79 118.68 115.18 3i6k s LEU 64 Ca -0.01 -0.77 0.03 0.00 -1.03 0.00 0.00 54.13 52.34 3i6k s LEU 64 Cb -0.03 -0.07 0.07 0.00 0.03 0.00 0.00 46.19 46.19 3i6k s LEU 64 CO 0.01 -0.36 -0.05 -0.22 0.23 0.00 0.00 176.35 175.96 3i6k s LEU 65 N -2.29 3.56 0.01 1.79 2.96 -1.26 -1.67 118.68 121.78 3i6k s LEU 65 Ca -0.00 -1.55 -0.16 0.00 -0.22 0.00 0.00 54.13 52.20 3i6k s LEU 65 Cb -0.02 -1.48 -0.06 0.00 0.50 0.00 0.00 46.19 45.13 3i6k s LEU 65 CO -0.03 -0.25 0.45 -0.31 -1.32 0.00 0.00 176.35 174.89 3i6k s TYR 66 N 1.12 3.73 0.09 5.38 1.51 0.08 -1.74 117.35 127.52 3i6k s TYR 66 Ca -0.03 1.06 -0.23 0.00 -1.01 0.00 0.00 57.07 56.86 3i6k s TYR 66 Cb -0.19 -2.36 0.06 0.00 -0.11 0.00 0.00 41.96 39.35 3i6k s TYR 66 CO -0.07 0.59 0.56 1.52 -1.11 0.00 0.00 175.55 177.04 3i6k s TYR 67 N -0.95 -0.47 -0.06 2.71 1.13 0.02 0.03 117.35 119.76 3i6k s TYR 67 Ca 0.25 0.43 -0.24 0.00 -1.41 0.00 0.00 57.07 56.10 3i6k s TYR 67 Cb -0.17 0.42 0.05 0.00 -1.10 0.00 0.00 41.96 41.16 3i6k s TYR 67 CO 0.15 -0.72 0.54 -0.08 -2.51 0.00 0.00 175.55 172.92 3i6k s THR 68 N -2.94 0.02 0.30 -3.49 -1.32 -0.93 -1.84 115.64 105.44 3i6k s THR 68 Ca -0.03 -0.16 -0.29 0.00 -1.21 0.00 0.00 61.69 60.00 3i6k s THR 68 Cb -0.00 -0.84 -0.10 0.00 -1.51 0.00 0.00 72.50 70.05 3i6k s THR 68 CO -0.06 -0.09 1.14 -0.70 -2.21 0.00 0.00 174.62 172.71 3i6k s GLU 69 N -1.02 4.55 0.09 7.08 2.12 -1.26 -0.97 118.70 129.28 3i6k s GLU 69 Ca -0.10 1.88 -0.26 0.00 0.36 0.00 0.00 54.97 56.86 3i6k s GLU 69 Cb -0.02 -3.13 0.08 0.00 0.26 0.00 0.00 34.13 31.31 3i6k s GLU 69 CO 0.07 0.10 0.66 -0.59 -0.54 0.00 0.00 175.26 174.97 3i6k s PHE 70 N -1.18 -0.53 -0.36 5.30 -0.71 -0.09 -4.88 117.98 115.53 3i6k s PHE 70 Ca 0.46 0.48 0.00 0.00 -1.04 0.00 0.00 56.93 56.83 3i6k s PHE 70 Cb -0.33 0.52 0.09 0.00 -1.21 0.00 0.00 43.02 42.10 3i6k s PHE 70 CO 0.43 -0.75 0.10 0.99 -1.34 0.00 0.00 175.22 174.65 3i6k s THR 71 N -3.09 2.82 0.57 -4.49 2.01 -1.26 -1.05 115.64 111.15 3i6k s THR 71 Ca -0.01 -2.02 -0.20 0.00 0.31 0.00 0.00 61.69 59.77 3i6k s THR 71 Cb -0.01 -2.91 -0.05 0.00 0.01 0.00 0.00 72.50 69.54 3i6k s THR 71 CO -0.08 -0.52 1.08 -2.65 -0.69 0.00 0.00 174.62 171.76 3i6k n PRO 72 N 4.47 1.13 -4.31 4.92 -0.02 -1.25 -4.79 135.00 135.14 3i6k n PRO 72 Ca -0.03 0.43 -0.17 0.00 -2.02 0.00 0.00 63.50 61.71 3i6k n PRO 72 Cb 0.42 -2.26 -0.10 0.00 -0.02 0.00 0.00 33.50 31.54 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 -1.43 0.42 0.26 3.45 -4.23 -1.26 -1.66 115.64 111.18 3i6k s THR 73 Ca 0.74 -2.00 -0.11 0.00 -1.18 0.00 0.00 61.69 59.13 3i6k s THR 73 Cb -0.43 -2.58 0.37 0.00 1.34 0.00 0.00 72.50 71.21 3i6k s THR 73 CO 0.48 0.00 1.56 -0.33 -0.54 0.00 0.00 174.62 175.79 3i6k h GLU 74 N 2.34 -0.00 -0.95 3.99 5.08 -1.96 -3.30 114.58 119.78 3i6k h GLU 74 Ca -0.36 0.00 -0.35 0.00 -1.00 0.00 0.00 59.36 57.65 3i6k h GLU 74 Cb 1.25 0.00 -0.31 0.00 0.50 0.00 0.00 28.75 30.19 3i6k h GLU 74 CO 0.57 -0.00 -0.91 0.36 -1.00 0.00 0.00 179.01 178.03 3i6k n LYS 75 N -5.57 1.08 -3.32 2.33 -0.00 -1.26 -5.04 118.16 106.38 3i6k n LYS 75 Ca 0.14 -2.79 -0.38 0.00 -0.00 0.00 0.00 58.31 55.27 3i6k n LYS 75 Cb 0.46 -1.13 -0.07 0.00 -0.00 0.00 0.00 35.03 34.29 3i6k n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3i6k s ASP 76 N -2.21 6.53 -0.09 -5.58 1.01 -1.25 -5.07 116.67 110.01 3i6k s ASP 76 Ca 0.29 0.64 -0.17 0.00 0.71 0.00 0.00 52.55 54.02 3i6k s ASP 76 Cb 0.38 -2.26 -0.05 0.00 1.01 0.00 0.00 42.92 42.00 3i6k s ASP 76 CO -0.04 -0.09 0.43 -1.61 0.21 0.00 0.00 175.17 174.06 3i6k s GLU 77 N 1.27 4.22 0.06 8.23 2.02 -1.26 -4.80 118.70 128.43 3i6k s GLU 77 Ca 0.22 0.38 0.09 0.00 0.02 0.00 0.00 54.97 55.68 3i6k s GLU 77 Cb -0.15 -3.38 -0.03 0.00 0.10 0.00 0.00 34.13 30.67 3i6k s GLU 77 CO 0.09 0.31 -0.24 0.71 0.02 0.00 0.00 175.26 176.15 3i6k s TYR 78 N 0.15 2.08 0.25 1.61 1.51 -1.26 -0.09 117.35 121.59 3i6k s TYR 78 Ca 0.24 -0.39 -0.11 0.00 -1.01 0.00 0.00 57.07 55.80 3i6k s TYR 78 Cb -0.15 -1.22 -0.01 0.00 -0.11 0.00 0.00 41.96 40.47 3i6k s TYR 78 CO 0.10 0.14 0.44 0.00 -1.11 0.00 0.00 175.55 175.11 3i6k s ALA 79 N -0.85 -0.01 -0.14 3.71 0.00 -0.31 -0.63 121.76 123.53 3i6k s ALA 79 Ca 0.10 -1.02 0.02 0.00 0.00 0.00 0.00 51.96 51.06 3i6k s ALA 79 Cb -0.09 1.11 0.01 0.00 0.00 0.00 0.00 23.12 24.15 3i6k s ALA 79 CO 0.02 -0.82 -0.21 0.00 0.00 0.00 0.00 175.76 174.76 3i6k s ARG 81 N 0.93 3.24 -0.13 0.00 3.52 0.12 -1.48 118.95 125.16 3i6k s ARG 81 Ca -0.04 -0.80 0.01 0.00 -0.13 0.00 0.00 55.73 54.77 3i6k s ARG 81 Cb -0.15 -3.70 -0.01 0.00 -1.56 0.00 0.00 34.95 29.53 3i6k s ARG 81 CO -0.04 -0.51 -0.17 0.08 -0.81 0.00 0.00 175.30 173.85 3i6k s VAL 82 N 1.64 2.66 0.02 7.11 1.01 0.42 -0.16 120.40 133.09 3i6k s VAL 82 Ca 0.05 -0.80 0.07 0.00 0.00 0.00 0.00 61.98 61.29 3i6k s VAL 82 Cb -0.18 -2.09 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 3i6k s VAL 82 CO 0.08 0.53 -0.20 0.21 0.00 0.00 0.00 175.10 175.72 3i6k s ASN 83 N 0.44 2.37 0.01 3.32 3.84 0.74 -0.71 114.94 124.94 3i6k s ASN 83 Ca -0.12 -0.46 -0.21 0.00 0.21 0.00 0.00 52.86 52.27 3i6k s ASN 83 Cb -0.16 -0.22 0.04 0.00 -0.55 0.00 0.00 41.25 40.36 3i6k s ASN 83 CO 0.06 0.18 0.47 -2.28 -2.79 0.00 0.00 177.10 172.74 3i6k s HIS 84 N -0.68 -0.37 0.59 0.43 5.65 -1.26 -1.18 115.29 118.46 3i6k s HIS 84 Ca 0.07 0.50 0.28 0.00 0.25 0.00 0.00 55.06 56.17 3i6k s HIS 84 Cb -0.08 0.26 1.54 0.00 -1.18 0.00 0.00 32.58 33.11 3i6k s HIS 84 CO 0.01 -0.55 1.98 -0.24 -0.65 0.00 0.00 174.74 175.29 3i6k h VAL 85 N 3.19 0.43 0.00 0.89 3.04 -1.97 0.31 116.25 122.14 3i6k h VAL 85 Ca -0.30 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.39 3i6k h VAL 85 Cb 1.18 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.17 3i6k h VAL 85 CO 0.41 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.32 3i6k n THR 86 N -3.79 0.01 -3.93 3.17 -2.24 -1.26 -4.71 114.28 101.54 3i6k n THR 86 Ca 0.06 0.00 -0.35 0.00 -2.27 0.00 0.00 64.05 61.49 3i6k n THR 86 Cb 0.53 -0.53 -0.14 0.00 -2.10 0.00 0.00 70.33 68.09 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 -2.12 3.61 0.23 3.22 1.43 0.11 -4.97 118.68 120.19 3i6k s LEU 87 Ca 0.41 -1.09 -0.07 0.00 -1.03 0.00 0.00 54.13 52.35 3i6k s LEU 87 Cb 0.20 -1.70 0.25 0.00 0.03 0.00 0.00 46.19 44.98 3i6k s LEU 87 CO 0.37 -0.20 1.88 0.77 0.23 0.00 0.00 176.35 179.39 3i6k h SER 88 N 8.01 0.90 -4.11 2.29 4.64 -1.84 -3.42 113.55 120.02 3i6k h SER 88 Ca -0.26 -0.01 -0.69 0.00 -0.47 0.00 0.00 61.79 60.37 3i6k h SER 88 Cb 1.08 -0.20 -0.31 0.00 -0.31 0.00 0.00 62.40 62.66 3i6k h SER 88 CO 0.55 0.62 -0.88 -1.58 -0.87 0.00 0.00 176.83 174.67 3i6k s GLN 89 N -6.10 2.44 0.21 4.77 2.00 -1.26 -5.10 119.66 116.62 3i6k s GLN 89 Ca -0.13 -0.90 -0.32 0.00 -2.00 0.00 0.00 55.36 52.01 3i6k s GLN 89 Cb 0.17 -2.11 -0.14 0.00 0.80 0.00 0.00 33.01 31.72 3i6k s GLN 89 CO 0.79 0.41 1.33 -2.30 -0.50 0.00 0.00 175.29 175.01 3i6k n PRO 90 N 2.87 1.72 -3.63 1.67 -0.02 -1.26 -4.95 135.00 131.39 3i6k n PRO 90 Ca -0.17 0.61 -0.36 0.00 -2.02 0.00 0.00 63.50 61.56 3i6k n PRO 90 Cb 0.52 -2.22 -0.07 0.00 -0.02 0.00 0.00 33.50 31.71 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 -0.34 4.12 -0.15 -0.52 2.20 0.11 -4.93 119.74 120.24 3i6k s LYS 91 Ca 0.71 -0.01 0.01 0.00 -0.36 0.00 0.00 55.97 56.32 3i6k s LYS 91 Cb -0.73 -3.39 0.02 0.00 -1.51 0.00 0.00 37.83 32.23 3i6k s LYS 91 CO 0.50 0.35 -0.19 0.42 -0.36 0.00 0.00 175.35 176.07 3i6k s ILE 92 N 0.17 1.90 -0.20 5.43 1.01 -1.26 -0.44 121.20 127.82 3i6k s ILE 92 Ca 0.14 -0.86 -0.01 0.00 0.00 0.00 0.00 60.65 59.93 3i6k s ILE 92 Cb -0.12 -1.71 0.01 0.00 0.01 0.00 0.00 42.46 40.64 3i6k s ILE 92 CO 0.03 0.52 -0.13 -0.69 0.00 0.00 0.00 174.94 174.66 3i6k s VAL 93 N 1.15 2.64 0.40 2.92 1.01 -0.55 -4.95 120.40 123.02 3i6k s VAL 93 Ca 0.00 -0.74 -0.24 0.00 0.00 0.00 0.00 61.98 61.00 3i6k s VAL 93 Cb -0.14 -2.16 -0.09 0.00 0.00 0.00 0.00 36.38 33.99 3i6k s VAL 93 CO -0.08 0.49 1.03 -0.54 0.00 0.00 0.00 175.10 176.00 3i6k s LYS 94 N 1.36 4.20 -0.27 2.72 1.02 -1.26 -0.84 119.74 126.67 3i6k s LYS 94 Ca 0.05 1.46 -0.29 0.00 0.02 0.00 0.00 55.97 57.21 3i6k s LYS 94 Cb -0.14 -2.53 0.01 0.00 -0.52 0.00 0.00 37.83 34.66 3i6k s LYS 94 CO -0.09 -0.10 1.08 -0.46 -0.92 0.00 0.00 175.35 174.86 3i6k s TRP 95 N -1.70 3.21 -0.57 3.18 -0.00 0.19 -4.88 118.94 118.38 3i6k s TRP 95 Ca 0.58 1.31 -0.11 0.00 -0.00 0.00 0.00 56.10 57.87 3i6k s TRP 95 Cb -0.21 -3.49 0.14 0.00 -0.00 0.00 0.00 33.47 29.92 3i6k s TRP 95 CO 0.26 -0.72 0.46 0.34 -0.00 0.00 0.00 176.95 177.30 3i6k s ASP 96 N 1.49 5.93 0.02 5.86 2.15 -1.26 -4.81 116.67 126.06 3i6k s ASP 96 Ca 0.46 -2.14 -0.10 0.00 0.43 0.00 0.00 52.55 51.19 3i6k s ASP 96 Cb -0.14 -2.07 -0.05 0.00 -0.30 0.00 0.00 42.92 40.36 3i6k s ASP 96 CO 0.11 -0.67 1.16 0.08 -0.17 0.00 0.00 175.17 175.68 3i6k h ARG 97 N 8.26 -0.32 -6.06 4.34 0.11 -1.94 -3.40 114.38 115.37 3i6k h ARG 97 Ca -0.15 0.02 -0.59 0.00 0.10 0.00 0.00 59.98 59.36 3i6k h ARG 97 Cb 1.06 0.07 0.00 0.00 1.11 0.00 0.00 29.97 32.21 3i6k h ARG 97 CO 0.86 -0.21 1.43 -0.40 0.10 0.00 0.00 179.97 181.75 3i6k n ASP 98 N -3.12 3.30 0.00 0.08 5.75 -1.26 -4.99 116.55 116.31 3i6k n ASP 98 Ca -0.04 0.37 0.00 0.00 -0.01 0.00 0.00 54.79 55.11 3i6k n ASP 98 Cb 0.14 -1.51 0.00 0.00 -1.03 0.00 0.00 41.12 38.72 3i6k n ASP 98 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32