#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpq s GLN 2 N 0.00 0.66 -0.08 6.28 -0.21 -1.26 -4.88 119.66 120.17 3kpq s GLN 2 Ca 0.00 -1.09 0.02 0.00 0.02 0.00 0.00 55.36 54.31 3kpq s GLN 2 Cb 0.00 0.24 0.01 0.00 1.00 0.00 0.00 33.01 34.27 3kpq s GLN 2 CO 0.00 -0.15 -0.12 1.03 -2.12 0.00 0.00 175.29 173.92 3kpq s ARG 3 N -3.72 1.78 0.22 2.91 0.52 0.22 -4.93 118.95 115.94 3kpq s ARG 3 Ca 0.05 -0.42 -0.30 0.00 -0.52 0.00 0.00 55.73 54.53 3kpq s ARG 3 Cb 0.06 -1.52 -0.08 0.00 0.52 0.00 0.00 34.95 33.92 3kpq s ARG 3 CO -0.10 -0.02 0.95 -0.08 0.02 0.00 0.00 175.30 176.07 3kpq s THR 4 N 0.85 4.14 0.30 0.02 -1.32 -1.26 -1.53 115.64 116.83 3kpq s THR 4 Ca -0.11 2.08 -0.30 0.00 -1.21 0.00 0.00 61.69 62.15 3kpq s THR 4 Cb -0.15 -4.32 -0.11 0.00 -1.51 0.00 0.00 72.50 66.40 3kpq s THR 4 CO 0.01 0.46 1.56 -2.16 -2.21 0.00 0.00 174.62 172.28 3kpq s PRO 5 N -0.97 4.14 0.31 7.08 0.04 -1.26 -4.35 135.00 139.99 3kpq s PRO 5 Ca 0.42 2.54 -0.25 0.00 0.04 0.00 0.00 61.00 63.75 3kpq s PRO 5 Cb -0.26 -3.03 -0.10 0.00 0.04 0.00 0.00 34.50 31.16 3kpq s PRO 5 CO 0.32 -0.59 0.91 0.15 0.04 0.00 0.00 177.00 177.83 3kpq s LYS 6 N -0.74 4.52 -0.08 4.56 1.02 0.14 -4.91 119.74 124.24 3kpq s LYS 6 Ca 0.61 1.25 0.01 0.00 0.02 0.00 0.00 55.97 57.85 3kpq s LYS 6 Cb -0.47 -2.78 0.02 0.00 -0.52 0.00 0.00 37.83 34.08 3kpq s LYS 6 CO 0.50 0.28 -0.08 0.42 -0.92 0.00 0.00 175.35 175.55 3kpq s ILE 7 N -1.63 0.92 -0.04 2.17 1.01 -1.26 -1.64 121.20 120.73 3kpq s ILE 7 Ca 0.50 -0.30 0.03 0.00 0.00 0.00 0.00 60.65 60.87 3kpq s ILE 7 Cb -0.18 -0.90 0.00 0.00 0.01 0.00 0.00 42.46 41.39 3kpq s ILE 7 CO 0.23 0.32 -0.11 -1.10 0.00 0.00 0.00 174.94 174.28 3kpq s GLN 8 N 1.13 1.25 -0.14 2.79 -0.21 -0.56 -5.01 119.66 118.92 3kpq s GLN 8 Ca -0.06 -0.39 0.01 0.00 0.02 0.00 0.00 55.36 54.94 3kpq s GLN 8 Cb -0.14 -1.13 -0.00 0.00 1.00 0.00 0.00 33.01 32.74 3kpq s GLN 8 CO -0.01 0.13 -0.18 0.08 -2.12 0.00 0.00 175.29 173.18 3kpq s VAL 9 N 0.24 2.46 0.18 1.09 1.01 -1.26 -0.51 120.40 123.62 3kpq s VAL 9 Ca -0.05 -0.85 -0.24 0.00 0.00 0.00 0.00 61.98 60.84 3kpq s VAL 9 Cb -0.10 -2.01 0.06 0.00 0.00 0.00 0.00 36.38 34.33 3kpq s VAL 9 CO 0.01 0.53 0.95 -0.72 0.00 0.00 0.00 175.10 175.87 3kpq s TYR 10 N 0.64 -0.08 0.13 5.22 1.13 -0.74 -4.53 117.35 119.12 3kpq s TYR 10 Ca -0.09 -0.27 0.05 0.00 -1.41 0.00 0.00 57.07 55.34 3kpq s TYR 10 Cb -0.16 0.67 -0.04 0.00 -1.10 0.00 0.00 41.96 41.33 3kpq s TYR 10 CO 0.02 -0.92 0.04 -1.54 -2.51 0.00 0.00 175.55 170.64 3kpq s SER 11 N -3.03 5.14 0.15 -0.18 1.04 -1.26 0.25 113.70 115.81 3kpq s SER 11 Ca 0.14 -0.20 -0.13 0.00 0.48 0.00 0.00 55.95 56.24 3kpq s SER 11 Cb -0.02 -1.25 0.02 0.00 0.10 0.00 0.00 66.02 64.87 3kpq s SER 11 CO 0.04 0.13 1.61 -0.09 0.98 0.00 0.00 173.24 175.91 3kpq h ARG 12 N 2.98 0.83 -6.05 4.02 2.43 -1.60 -3.44 114.38 113.55 3kpq h ARG 12 Ca -0.47 -0.25 -0.57 0.00 -0.81 0.00 0.00 59.98 57.89 3kpq h ARG 12 Cb 1.18 -0.09 -0.09 0.00 -0.42 0.00 0.00 29.97 30.55 3kpq h ARG 12 CO 0.61 0.86 -0.58 -1.01 -1.51 0.00 0.00 179.97 178.34 3kpq s HIS 13 N -5.10 2.63 0.35 2.20 3.76 -1.26 -5.03 115.29 112.84 3kpq s HIS 13 Ca -0.13 -0.41 -0.28 0.00 -0.15 0.00 0.00 55.06 54.09 3kpq s HIS 13 Cb 0.11 -1.57 -0.11 0.00 1.11 0.00 0.00 32.58 32.13 3kpq s HIS 13 CO 0.81 0.41 1.41 -2.14 -0.85 0.00 0.00 174.74 174.38 3kpq s PRO 14 N -3.78 4.22 0.15 8.40 0.02 -1.26 -4.90 135.00 137.85 3kpq s PRO 14 Ca 0.36 2.41 -0.30 0.00 0.02 0.00 0.00 61.00 63.49 3kpq s PRO 14 Cb -0.01 -3.02 -0.07 0.00 0.02 0.00 0.00 34.50 31.42 3kpq s PRO 14 CO 0.21 -0.38 1.20 0.00 -0.33 0.00 0.00 177.00 177.70 3kpq s ALA 15 N -1.11 3.43 -0.05 -1.55 0.00 -1.26 -5.03 121.76 116.20 3kpq s ALA 15 Ca 0.51 0.93 -0.02 0.00 0.00 0.00 0.00 51.96 53.38 3kpq s ALA 15 Cb -0.43 -3.43 0.03 0.00 0.00 0.00 0.00 23.12 19.29 3kpq s ALA 15 CO 0.58 -0.39 0.08 -2.00 0.00 0.00 0.00 175.76 174.04 3kpq s GLU 16 N 0.14 -0.01 0.21 0.00 2.12 -1.26 -5.13 118.70 114.77 3kpq s GLU 16 Ca 0.55 0.35 -0.32 0.00 0.36 0.00 0.00 54.97 55.90 3kpq s GLU 16 Cb -0.32 -0.32 -0.12 0.00 0.26 0.00 0.00 34.13 33.63 3kpq s GLU 16 CO 0.34 -0.24 1.66 0.09 -0.54 0.00 0.00 175.26 176.57 3kpq n ASN 17 N 4.73 3.73 0.00 -1.70 3.02 -1.26 -1.95 115.26 121.82 3kpq n ASN 17 Ca -0.16 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.47 3kpq n ASN 17 Cb 0.50 -1.54 0.00 0.00 -0.61 0.00 0.00 39.78 38.13 3kpq n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpq n GLY 18 N 3.49 0.98 3.60 7.41 0.00 -0.19 -5.00 105.19 115.49 3kpq n GLY 18 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 3kpq n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpq s LYS 19 N -0.11 3.74 0.37 1.61 2.47 -0.82 -5.00 119.74 121.99 3kpq s LYS 19 Ca 0.00 -0.41 -0.27 0.00 -1.56 0.00 0.00 55.97 53.73 3kpq s LYS 19 Cb 0.00 -3.06 -0.09 0.00 -1.46 0.00 0.00 37.83 33.22 3kpq s LYS 19 CO 0.00 0.33 1.26 0.45 0.16 0.00 0.00 175.35 177.55 3kpq s SER 20 N 0.17 6.58 0.38 1.43 0.15 -1.26 -4.06 113.70 117.08 3kpq s SER 20 Ca 0.02 2.57 -0.07 0.00 0.70 0.00 0.00 55.95 59.17 3kpq s SER 20 Cb -0.13 -2.64 0.03 0.00 -1.71 0.00 0.00 66.02 61.57 3kpq s SER 20 CO 0.01 -0.65 0.61 0.21 1.20 0.00 0.00 173.24 174.62 3kpq s ASN 21 N -0.76 0.68 -0.06 5.45 3.84 0.96 -4.99 114.94 120.06 3kpq s ASN 21 Ca 0.53 -1.42 0.05 0.00 0.21 0.00 0.00 52.86 52.23 3kpq s ASN 21 Cb -0.36 0.76 -0.02 0.00 -0.55 0.00 0.00 41.25 41.08 3kpq s ASN 21 CO 0.47 -1.49 -0.21 -0.36 -2.79 0.00 0.00 177.10 172.72 3kpq s PHE 22 N -2.60 2.54 -0.23 0.43 0.40 -1.26 -0.74 117.98 116.52 3kpq s PHE 22 Ca 0.25 -0.56 -0.13 0.00 -0.60 0.00 0.00 56.93 55.90 3kpq s PHE 22 Cb -0.02 -1.63 -0.05 0.00 0.51 0.00 0.00 43.02 41.83 3kpq s PHE 22 CO 0.18 -0.11 0.25 -1.17 0.70 0.00 0.00 175.22 175.08 3kpq s LEU 23 N -0.26 4.11 -0.02 -0.37 2.96 0.07 -1.35 118.68 123.82 3kpq s LEU 23 Ca -0.00 0.24 0.05 0.00 -0.22 0.00 0.00 54.13 54.20 3kpq s LEU 23 Cb -0.13 -2.26 -0.03 0.00 0.50 0.00 0.00 46.19 44.27 3kpq s LEU 23 CO 0.03 -0.01 -0.15 0.20 -1.32 0.00 0.00 176.35 175.10 3kpq s ASN 24 N 1.16 3.97 -0.17 3.68 0.01 0.14 -1.84 114.94 121.89 3kpq s ASN 24 Ca 0.12 -0.27 0.01 0.00 -0.71 0.00 0.00 52.86 52.00 3kpq s ASN 24 Cb -0.14 -0.77 0.03 0.00 0.41 0.00 0.00 41.25 40.77 3kpq s ASN 24 CO 0.07 0.31 -0.14 0.00 -1.51 0.00 0.00 177.10 175.83 3kpq s TYR 26 N 1.43 3.14 -0.14 0.00 5.04 0.34 -0.29 117.35 126.86 3kpq s TYR 26 Ca 0.03 -0.47 -0.02 0.00 -2.44 0.00 0.00 57.07 54.17 3kpq s TYR 26 Cb -0.14 -2.30 -0.02 0.00 0.35 0.00 0.00 41.96 39.85 3kpq s TYR 26 CO -0.10 -0.39 -0.08 0.14 -1.34 0.00 0.00 175.55 173.77 3kpq s VAL 27 N 1.62 3.51 0.26 3.14 -7.23 -0.46 -1.50 120.40 119.74 3kpq s VAL 27 Ca 0.05 -0.50 -0.07 0.00 -1.81 0.00 0.00 61.98 59.65 3kpq s VAL 27 Cb -0.16 -2.50 -0.01 0.00 0.56 0.00 0.00 36.38 34.27 3kpq s VAL 27 CO 0.05 0.52 0.40 -0.94 -0.31 0.00 0.00 175.10 174.82 3kpq s SER 28 N 0.24 0.26 -0.12 4.85 1.04 -0.65 -0.82 113.70 118.50 3kpq s SER 28 Ca -0.05 -1.20 0.00 0.00 0.48 0.00 0.00 55.95 55.18 3kpq s SER 28 Cb -0.15 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.54 3kpq s SER 28 CO 0.04 -1.12 0.00 0.61 0.98 0.00 0.00 173.24 173.75 3kpq n GLY 29 N -0.41 0.44 3.76 7.32 0.00 -0.86 0.24 105.19 115.69 3kpq n GLY 29 Ca 0.00 -0.14 -0.29 0.00 0.00 0.00 0.00 46.02 45.59 3kpq n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpq s PHE 30 N -1.81 3.13 -0.26 1.61 -0.12 -1.20 -4.39 117.98 114.95 3kpq s PHE 30 Ca 0.00 0.03 -0.14 0.00 -0.05 0.00 0.00 56.93 56.76 3kpq s PHE 30 Cb 0.00 -1.57 0.08 0.00 -0.63 0.00 0.00 43.02 40.91 3kpq s PHE 30 CO 0.00 0.51 0.64 -1.58 -0.05 0.00 0.00 175.22 174.74 3kpq s HIS 31 N -1.50 -1.02 0.40 3.49 2.46 -0.58 -0.78 115.29 117.75 3kpq s HIS 31 Ca 0.29 2.02 -0.07 0.00 0.47 0.00 0.00 55.06 57.77 3kpq s HIS 31 Cb -0.11 0.59 0.09 0.00 -0.13 0.00 0.00 32.58 33.02 3kpq s HIS 31 CO 0.22 -0.51 0.52 -0.35 -2.47 0.00 0.00 174.74 172.15 3kpq n PRO 32 N 4.43 -0.60 0.13 2.88 -0.04 -1.26 0.69 135.00 141.23 3kpq n PRO 32 Ca -0.20 -0.81 0.04 0.00 -0.04 0.00 0.00 63.50 62.49 3kpq n PRO 32 Cb 0.57 -0.55 0.02 0.00 -0.04 0.00 0.00 33.50 33.50 3kpq n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kpq h SER 33 N -0.76 0.00 -2.42 3.54 4.64 -1.99 -3.45 113.55 113.10 3kpq h SER 33 Ca -0.17 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.59 3kpq h SER 33 Cb 0.47 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.62 3kpq h SER 33 CO 0.12 0.44 0.94 0.47 -0.87 0.00 0.00 176.83 177.93 3kpq n ASP 34 N -3.13 3.59 -3.62 4.97 8.00 -1.26 -4.98 116.55 120.13 3kpq n ASP 34 Ca 0.00 1.05 -0.15 0.00 0.71 0.00 0.00 54.79 56.40 3kpq n ASP 34 Cb 0.72 -1.49 -0.07 0.00 -0.02 0.00 0.00 41.12 40.25 3kpq n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3kpq s ILE 35 N 1.51 0.01 -0.17 0.53 2.07 -1.26 -4.63 121.20 119.26 3kpq s ILE 35 Ca 0.79 -0.06 -0.01 0.00 -1.41 0.00 0.00 60.65 59.96 3kpq s ILE 35 Cb -0.59 -0.88 -0.00 0.00 0.13 0.00 0.00 42.46 41.12 3kpq s ILE 35 CO 0.37 -0.04 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.53 3kpq s GLU 36 N -0.48 3.24 -0.08 3.50 2.12 -0.23 -5.00 118.70 121.78 3kpq s GLU 36 Ca -0.06 -0.73 0.01 0.00 0.36 0.00 0.00 54.97 54.55 3kpq s GLU 36 Cb -0.03 -2.70 0.02 0.00 0.26 0.00 0.00 34.13 31.68 3kpq s GLU 36 CO 0.05 -0.04 -0.10 0.08 -0.54 0.00 0.00 175.26 174.71 3kpq s VAL 37 N 0.96 1.05 0.05 3.70 1.01 -1.26 -0.67 120.40 125.24 3kpq s VAL 37 Ca -0.02 -0.38 0.08 0.00 0.00 0.00 0.00 61.98 61.65 3kpq s VAL 37 Cb -0.15 -1.00 -0.03 0.00 0.00 0.00 0.00 36.38 35.20 3kpq s VAL 37 CO -0.02 0.35 -0.20 -1.81 0.00 0.00 0.00 175.10 173.42 3kpq s ASP 38 N 1.03 3.69 -0.14 3.32 1.01 -0.17 -4.99 116.67 120.42 3kpq s ASP 38 Ca -0.08 -0.48 -0.07 0.00 0.71 0.00 0.00 52.55 52.64 3kpq s ASP 38 Cb -0.15 -0.54 -0.04 0.00 1.01 0.00 0.00 42.92 43.20 3kpq s ASP 38 CO -0.01 0.25 0.11 -0.76 0.21 0.00 0.00 175.17 174.97 3kpq s LEU 39 N -1.49 4.14 -0.05 1.23 1.43 -1.26 -1.00 118.68 121.68 3kpq s LEU 39 Ca 0.14 0.31 0.04 0.00 -1.03 0.00 0.00 54.13 53.59 3kpq s LEU 39 Cb -0.10 -2.02 -0.02 0.00 0.03 0.00 0.00 46.19 44.07 3kpq s LEU 39 CO 0.05 0.31 -0.15 -0.76 0.23 0.00 0.00 176.35 176.03 3kpq s LEU 40 N -0.46 2.68 -0.20 1.79 1.43 0.74 -0.37 118.68 124.29 3kpq s LEU 40 Ca 0.11 -0.23 0.01 0.00 -1.03 0.00 0.00 54.13 53.00 3kpq s LEU 40 Cb -0.12 -1.54 0.03 0.00 0.03 0.00 0.00 46.19 44.59 3kpq s LEU 40 CO 0.02 0.33 -0.17 -0.75 0.23 0.00 0.00 176.35 176.01 3kpq s LYS 41 N -0.65 2.67 -1.44 1.70 2.20 -0.32 -1.55 119.74 122.36 3kpq s LYS 41 Ca 0.10 -0.93 -0.12 0.00 -0.36 0.00 0.00 55.97 54.66 3kpq s LYS 41 Cb -0.11 -2.59 0.09 0.00 -1.51 0.00 0.00 37.83 33.71 3kpq s LYS 41 CO 0.01 -0.31 0.67 0.09 -0.36 0.00 0.00 175.35 175.44 3kpq n ASN 42 N 4.59 -4.06 0.00 1.43 3.02 0.29 -1.78 115.26 118.76 3kpq n ASN 42 Ca -0.18 -0.59 0.00 0.00 -0.03 0.00 0.00 54.58 53.78 3kpq n ASN 42 Cb 0.48 -3.31 0.00 0.00 -0.61 0.00 0.00 39.78 36.34 3kpq n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpq n GLY 43 N -1.36 1.36 3.65 7.41 0.00 -1.26 -5.03 105.19 109.97 3kpq n GLY 43 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.72 3kpq n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpq s GLU 44 N -0.46 2.62 0.23 1.61 2.02 -0.74 -5.01 118.70 118.98 3kpq s GLU 44 Ca 0.00 -0.72 -0.30 0.00 0.02 0.00 0.00 54.97 53.96 3kpq s GLU 44 Cb 0.00 -2.57 -0.10 0.00 0.10 0.00 0.00 34.13 31.56 3kpq s GLU 44 CO 0.00 0.59 1.49 0.50 0.02 0.00 0.00 175.26 177.86 3kpq s ARG 45 N -1.75 4.24 0.04 1.61 3.52 -1.26 -1.17 118.95 124.17 3kpq s ARG 45 Ca 0.21 2.34 -0.26 0.00 -0.13 0.00 0.00 55.73 57.88 3kpq s ARG 45 Cb -0.11 -3.12 -0.05 0.00 -1.56 0.00 0.00 34.95 30.11 3kpq s ARG 45 CO 0.12 -0.49 0.81 0.42 -0.81 0.00 0.00 175.30 175.34 3kpq s ILE 46 N 0.32 4.74 0.38 4.11 1.01 0.50 -4.87 121.20 127.39 3kpq s ILE 46 Ca 0.63 1.71 -0.14 0.00 0.00 0.00 0.00 60.65 62.85 3kpq s ILE 46 Cb -0.43 -4.15 -0.08 0.00 0.01 0.00 0.00 42.46 37.81 3kpq s ILE 46 CO 0.40 0.33 0.79 -1.61 0.00 0.00 0.00 174.94 174.85 3kpq s GLU 47 N 0.12 3.92 -1.53 2.79 2.02 -1.26 -4.28 118.70 120.47 3kpq s GLU 47 Ca 0.41 0.64 0.00 0.00 0.02 0.00 0.00 54.97 56.04 3kpq s GLU 47 Cb -0.21 -2.37 0.00 0.00 0.10 0.00 0.00 34.13 31.66 3kpq s GLU 47 CO 0.24 0.02 0.00 1.63 0.02 0.00 0.00 175.26 177.17 3kpq n LYS 48 N -0.91 -1.26 -1.87 1.61 5.02 -1.26 -4.96 118.16 114.54 3kpq n LYS 48 Ca 0.04 0.90 -0.42 0.00 -2.02 0.00 0.00 58.31 56.81 3kpq n LYS 48 Cb 0.54 -5.24 -0.02 0.00 -0.02 0.00 0.00 35.03 30.28 3kpq n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kpq s VAL 49 N -2.75 2.31 0.28 -0.18 1.01 -1.26 -4.99 120.40 114.82 3kpq s VAL 49 Ca 0.00 0.26 0.03 0.00 0.00 0.00 0.00 61.98 62.26 3kpq s VAL 49 Cb 0.00 -3.16 -0.03 0.00 0.00 0.00 0.00 36.38 33.18 3kpq s VAL 49 CO 0.00 0.04 0.44 -1.61 0.00 0.00 0.00 175.10 173.97 3kpq s GLU 50 N -0.21 3.46 0.06 2.72 2.02 -0.55 -4.91 118.70 121.28 3kpq s GLU 50 Ca 0.63 -0.56 0.02 0.00 0.02 0.00 0.00 54.97 55.08 3kpq s GLU 50 Cb -0.46 -2.79 -0.03 0.00 0.10 0.00 0.00 34.13 30.95 3kpq s GLU 50 CO 0.44 0.31 -0.06 -3.38 0.02 0.00 0.00 175.26 172.59 3kpq s HIS 51 N -2.11 0.67 0.91 1.61 -3.43 -1.26 -0.59 115.29 111.09 3kpq s HIS 51 Ca 0.37 -0.67 -0.11 0.00 -0.80 0.00 0.00 55.06 53.84 3kpq s HIS 51 Cb -0.09 -0.41 0.14 0.00 -1.43 0.00 0.00 32.58 30.79 3kpq s HIS 51 CO 0.32 -0.14 1.09 -1.54 -2.00 0.00 0.00 174.74 172.47 3kpq s SER 52 N -2.09 3.29 0.25 7.38 1.04 0.03 -4.99 113.70 118.60 3kpq s SER 52 Ca -0.03 1.65 -0.30 0.00 0.48 0.00 0.00 55.95 57.75 3kpq s SER 52 Cb -0.04 -2.30 -0.09 0.00 0.10 0.00 0.00 66.02 63.69 3kpq s SER 52 CO -0.02 -2.78 1.19 -1.81 0.98 0.00 0.00 173.24 170.80 3kpq s ASP 53 N -3.21 7.08 -0.13 7.02 1.01 -1.26 -4.69 116.67 122.49 3kpq s ASP 53 Ca 0.64 2.35 -0.35 0.00 0.71 0.00 0.00 52.55 55.91 3kpq s ASP 53 Cb -0.19 -2.62 -0.12 0.00 1.01 0.00 0.00 42.92 41.00 3kpq s ASP 53 CO 0.58 -0.33 1.90 -0.11 0.21 0.00 0.00 175.17 177.42 3kpq n LEU 54 N 1.66 3.28 -4.52 1.23 7.94 -1.26 -4.91 117.00 120.43 3kpq n LEU 54 Ca 0.01 0.93 -0.26 0.00 -1.11 0.00 0.00 56.01 55.58 3kpq n LEU 54 Cb 0.44 -1.35 -0.08 0.00 0.53 0.00 0.00 43.42 42.96 3kpq n LEU 54 CO 0.56 -0.14 -0.17 -0.44 -1.11 0.00 0.00 177.39 176.09 3kpq s SER 55 N 4.37 2.87 0.10 1.96 0.01 -1.23 -5.05 113.70 116.73 3kpq s SER 55 Ca 0.95 -1.75 -0.15 0.00 1.31 0.00 0.00 55.95 56.31 3kpq s SER 55 Cb -0.73 0.62 0.03 0.00 0.21 0.00 0.00 66.02 66.15 3kpq s SER 55 CO 0.52 -1.00 0.35 0.72 0.41 0.00 0.00 173.24 174.24 3kpq s PHE 56 N -3.18 -0.14 0.87 2.43 -0.71 -1.26 -1.91 117.98 114.09 3kpq s PHE 56 Ca 0.23 -0.14 -0.09 0.00 -1.04 0.00 0.00 56.93 55.88 3kpq s PHE 56 Cb 0.01 0.18 0.18 0.00 -1.21 0.00 0.00 43.02 42.18 3kpq s PHE 56 CO 0.16 -0.64 1.19 -1.12 -1.34 0.00 0.00 175.22 173.47 3kpq s SER 57 N -2.63 3.55 0.47 1.98 0.01 0.52 -4.92 113.70 112.68 3kpq s SER 57 Ca 0.01 -0.09 0.21 0.00 1.31 0.00 0.00 55.95 57.39 3kpq s SER 57 Cb 0.02 -0.05 1.18 0.00 0.21 0.00 0.00 66.02 67.39 3kpq s SER 57 CO -0.10 -2.42 2.00 0.11 0.41 0.00 0.00 173.24 173.24 3kpq h LYS 58 N -1.19 0.00 -0.16 12.44 1.57 -2.03 -1.08 116.57 126.12 3kpq h LYS 58 Ca -0.40 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 3kpq h LYS 58 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3kpq h LYS 58 CO 0.36 0.18 0.00 -0.40 -0.57 0.00 0.00 179.45 179.02 3kpq n ASP 59 N -3.93 0.87 0.00 0.86 5.75 -1.26 -4.90 116.55 113.94 3kpq n ASP 59 Ca -0.02 -1.96 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 3kpq n ASP 59 Cb 0.27 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.25 3kpq n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kpq n TRP 60 N -0.04 0.00 -2.69 2.11 7.02 -0.41 -5.02 117.44 118.41 3kpq n TRP 60 Ca 0.06 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.18 3kpq n TRP 60 Cb 0.14 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 28.98 3kpq n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpq s SER 61 N -3.53 7.02 0.43 -0.99 1.04 -1.26 -4.69 113.70 111.73 3kpq s SER 61 Ca 0.00 1.90 -0.06 0.00 0.48 0.00 0.00 55.95 58.27 3kpq s SER 61 Cb 0.00 -2.58 -0.04 0.00 0.10 0.00 0.00 66.02 63.50 3kpq s SER 61 CO 0.00 -0.30 0.74 -0.36 0.98 0.00 0.00 173.24 174.31 3kpq s PHE 62 N -1.73 3.53 -0.02 5.02 0.08 0.04 -0.35 117.98 124.55 3kpq s PHE 62 Ca 0.55 0.83 -0.07 0.00 0.12 0.00 0.00 56.93 58.35 3kpq s PHE 62 Cb -0.18 -2.29 0.01 0.00 -0.57 0.00 0.00 43.02 39.98 3kpq s PHE 62 CO 0.24 -0.16 0.16 1.52 -0.10 0.00 0.00 175.22 176.87 3kpq s TYR 63 N -2.55 -0.03 -0.02 0.36 -0.85 -0.80 -2.03 117.35 111.43 3kpq s TYR 63 Ca 0.48 0.04 -0.06 0.00 -0.52 0.00 0.00 57.07 57.01 3kpq s TYR 63 Cb -0.10 -0.01 0.01 0.00 0.38 0.00 0.00 41.96 42.23 3kpq s TYR 63 CO 0.39 -0.25 0.13 -0.51 -1.52 0.00 0.00 175.55 173.80 3kpq s LEU 64 N -1.02 1.54 -0.18 -3.49 1.43 -0.00 -3.50 118.68 113.46 3kpq s LEU 64 Ca -0.11 0.01 -0.03 0.00 -1.03 0.00 0.00 54.13 52.97 3kpq s LEU 64 Cb -0.06 0.56 -0.02 0.00 0.03 0.00 0.00 46.19 46.71 3kpq s LEU 64 CO 0.01 -0.22 -0.06 -0.22 0.23 0.00 0.00 176.35 176.10 3kpq s LEU 65 N -0.71 2.97 -0.11 1.79 2.96 -1.26 -1.36 118.68 122.96 3kpq s LEU 65 Ca -0.08 -0.29 -0.03 0.00 -0.22 0.00 0.00 54.13 53.51 3kpq s LEU 65 Cb -0.05 -1.73 -0.03 0.00 0.50 0.00 0.00 46.19 44.88 3kpq s LEU 65 CO 0.01 0.08 0.01 -0.31 -1.32 0.00 0.00 176.35 174.81 3kpq s TYR 66 N 0.90 3.17 -0.04 5.38 1.51 0.60 -0.79 117.35 128.08 3kpq s TYR 66 Ca -0.01 0.12 -0.18 0.00 -1.01 0.00 0.00 57.07 55.99 3kpq s TYR 66 Cb -0.15 -1.86 0.03 0.00 -0.11 0.00 0.00 41.96 39.88 3kpq s TYR 66 CO 0.01 0.37 0.40 1.52 -1.11 0.00 0.00 175.55 176.73 3kpq s TYR 67 N -0.55 -0.31 -0.04 2.71 1.13 0.24 0.13 117.35 120.66 3kpq s TYR 67 Ca 0.09 0.54 -0.18 0.00 -1.41 0.00 0.00 57.07 56.12 3kpq s TYR 67 Cb -0.12 0.17 0.04 0.00 -1.10 0.00 0.00 41.96 40.94 3kpq s TYR 67 CO 0.02 -0.41 0.40 -0.08 -2.51 0.00 0.00 175.55 172.97 3kpq s THR 68 N -1.11 0.04 0.31 -3.49 -1.32 -0.77 -1.49 115.64 107.81 3kpq s THR 68 Ca -0.11 -0.32 -0.29 0.00 -1.21 0.00 0.00 61.69 59.75 3kpq s THR 68 Cb -0.04 -0.69 -0.11 0.00 -1.51 0.00 0.00 72.50 70.15 3kpq s THR 68 CO 0.05 -0.18 1.44 -0.70 -2.21 0.00 0.00 174.62 173.02 3kpq s GLU 69 N -1.12 4.23 0.01 7.08 2.12 -1.26 -0.75 118.70 129.01 3kpq s GLU 69 Ca -0.11 2.38 -0.18 0.00 0.36 0.00 0.00 54.97 57.42 3kpq s GLU 69 Cb -0.04 -3.05 0.03 0.00 0.26 0.00 0.00 34.13 31.33 3kpq s GLU 69 CO 0.05 -0.41 0.39 -0.59 -0.54 0.00 0.00 175.26 174.16 3kpq s PHE 70 N -0.60 -0.26 -0.37 5.30 -0.71 0.08 -4.82 117.98 116.60 3kpq s PHE 70 Ca 0.55 0.31 -0.01 0.00 -1.04 0.00 0.00 56.93 56.74 3kpq s PHE 70 Cb -0.43 0.18 0.09 0.00 -1.21 0.00 0.00 43.02 41.64 3kpq s PHE 70 CO 0.52 -0.50 0.12 0.99 -1.34 0.00 0.00 175.22 175.01 3kpq s THR 71 N -1.88 3.03 0.23 -4.49 2.01 -1.26 -0.03 115.64 113.25 3kpq s THR 71 Ca -0.09 -1.91 -0.30 0.00 0.31 0.00 0.00 61.69 59.70 3kpq s THR 71 Cb -0.02 -3.00 -0.09 0.00 0.01 0.00 0.00 72.50 69.39 3kpq s THR 71 CO 0.02 -0.50 1.32 -2.16 -0.69 0.00 0.00 174.62 172.60 3kpq s PRO 72 N 1.13 4.38 0.48 4.92 0.04 -1.26 -4.79 135.00 139.91 3kpq s PRO 72 Ca 0.05 2.10 0.02 0.00 0.04 0.00 0.00 61.00 63.20 3kpq s PRO 72 Cb -0.21 -3.17 -0.01 0.00 0.04 0.00 0.00 34.50 31.15 3kpq s PRO 72 CO -0.04 -0.24 0.07 0.95 0.04 0.00 0.00 177.00 177.78 3kpq s THR 73 N -0.14 0.77 0.00 1.26 -4.23 -1.26 -1.02 115.64 111.02 3kpq s THR 73 Ca 0.55 -2.00 -0.25 0.00 -1.18 0.00 0.00 61.69 58.82 3kpq s THR 73 Cb -0.37 -2.13 -0.19 0.00 1.34 0.00 0.00 72.50 71.15 3kpq s THR 73 CO 0.41 0.00 1.35 -0.08 -0.54 0.00 0.00 174.62 175.76 3kpq h GLU 74 N 1.48 0.05 0.24 3.99 4.22 -1.97 -3.35 114.58 119.24 3kpq h GLU 74 Ca -0.39 -0.02 -0.34 0.00 0.08 0.00 0.00 59.36 58.69 3kpq h GLU 74 Cb 1.30 -0.00 0.03 0.00 0.50 0.00 0.00 28.75 30.59 3kpq h GLU 74 CO 0.64 0.45 -1.50 1.57 -2.18 0.00 0.00 179.01 177.99 3kpq h LYS 75 N -0.35 0.51 -6.54 1.92 2.10 -2.02 -3.47 116.57 108.73 3kpq h LYS 75 Ca 0.01 -0.87 -0.52 0.00 -2.00 0.00 0.00 60.65 57.26 3kpq h LYS 75 Cb 0.44 0.32 0.04 0.00 -0.90 0.00 0.00 32.23 32.14 3kpq h LYS 75 CO 0.00 1.42 1.10 -0.51 -2.00 0.00 0.00 179.45 179.46 3kpq s ASP 76 N -7.53 6.40 -0.07 7.07 1.01 -1.26 -5.01 116.67 117.29 3kpq s ASP 76 Ca -0.09 2.80 -0.08 0.00 0.71 0.00 0.00 52.55 55.88 3kpq s ASP 76 Cb 0.04 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.36 3kpq s ASP 76 CO 0.93 -1.01 0.22 -1.61 0.21 0.00 0.00 175.17 173.91 3kpq s GLU 77 N 2.48 3.57 0.07 8.23 2.02 -1.26 -4.74 118.70 129.06 3kpq s GLU 77 Ca 0.80 -0.01 0.05 0.00 0.02 0.00 0.00 54.97 55.84 3kpq s GLU 77 Cb -0.47 -3.18 -0.03 0.00 0.10 0.00 0.00 34.13 30.55 3kpq s GLU 77 CO 0.36 0.74 -0.15 0.71 0.02 0.00 0.00 175.26 176.94 3kpq s TYR 78 N -1.10 1.28 0.25 1.61 2.02 -1.26 0.11 117.35 120.26 3kpq s TYR 78 Ca 0.19 -0.44 -0.19 0.00 -0.37 0.00 0.00 57.07 56.27 3kpq s TYR 78 Cb -0.13 -0.73 0.02 0.00 -0.40 0.00 0.00 41.96 40.72 3kpq s TYR 78 CO 0.09 0.07 0.63 0.00 -1.57 0.00 0.00 175.55 174.77 3kpq s ALA 79 N -1.19 -1.03 -0.09 3.71 0.00 -0.59 0.10 121.76 122.68 3kpq s ALA 79 Ca -0.00 -0.33 0.05 0.00 0.00 0.00 0.00 51.96 51.67 3kpq s ALA 79 Cb -0.10 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 23.91 3kpq s ALA 79 CO 0.02 -0.94 -0.24 0.00 0.00 0.00 0.00 175.76 174.61 3kpq s ARG 81 N 0.14 3.44 -0.07 0.00 3.52 -0.17 -0.35 118.95 125.45 3kpq s ARG 81 Ca -0.12 -0.62 0.04 0.00 -0.13 0.00 0.00 55.73 54.90 3kpq s ARG 81 Cb -0.16 -2.91 -0.00 0.00 -1.56 0.00 0.00 34.95 30.32 3kpq s ARG 81 CO 0.07 -0.02 -0.20 0.08 -0.81 0.00 0.00 175.30 174.41 3kpq s VAL 82 N 1.01 1.73 -0.00 7.11 1.01 0.70 -1.00 120.40 130.95 3kpq s VAL 82 Ca 0.00 -0.85 0.07 0.00 0.00 0.00 0.00 61.98 61.20 3kpq s VAL 82 Cb -0.15 -1.49 -0.02 0.00 0.00 0.00 0.00 36.38 34.72 3kpq s VAL 82 CO 0.00 0.49 -0.22 0.21 0.00 0.00 0.00 175.10 175.58 3kpq s ASN 83 N 0.20 2.59 0.05 3.32 3.04 0.15 -0.10 114.94 124.20 3kpq s ASN 83 Ca -0.11 -0.43 -0.15 0.00 0.04 0.00 0.00 52.86 52.22 3kpq s ASN 83 Cb -0.15 -0.27 0.02 0.00 -1.54 0.00 0.00 41.25 39.31 3kpq s ASN 83 CO 0.05 0.25 0.33 -2.28 -3.04 0.00 0.00 177.10 172.42 3kpq s HIS 84 N -0.58 -0.14 0.30 0.43 5.65 -1.26 -1.06 115.29 118.62 3kpq s HIS 84 Ca 0.09 0.00 0.05 0.00 0.25 0.00 0.00 55.06 55.45 3kpq s HIS 84 Cb -0.09 0.13 0.70 0.00 -1.18 0.00 0.00 32.58 32.15 3kpq s HIS 84 CO -0.00 -0.54 1.77 -0.24 -0.65 0.00 0.00 174.74 175.08 3kpq h VAL 85 N 3.09 0.70 0.00 0.89 3.04 -1.95 0.26 116.25 122.28 3kpq h VAL 85 Ca -0.32 -0.25 0.00 0.00 -1.01 0.00 0.00 66.70 65.12 3kpq h VAL 85 Cb 1.20 -0.09 0.00 0.00 -2.01 0.00 0.00 31.29 30.39 3kpq h VAL 85 CO 0.46 0.13 0.00 0.35 -1.01 0.00 0.00 177.57 177.50 3kpq n THR 86 N -4.79 1.03 -4.51 3.17 -2.24 -1.26 -4.65 114.28 101.03 3kpq n THR 86 Ca 0.22 0.26 -0.34 0.00 -2.27 0.00 0.00 64.05 61.93 3kpq n THR 86 Cb 0.55 -1.18 -0.12 0.00 -2.10 0.00 0.00 70.33 67.47 3kpq n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kpq s LEU 87 N -2.60 3.13 0.14 3.22 1.43 0.90 -4.99 118.68 119.90 3kpq s LEU 87 Ca 0.04 -0.16 -0.12 0.00 -1.03 0.00 0.00 54.13 52.86 3kpq s LEU 87 Cb 0.03 -1.74 -0.05 0.00 0.03 0.00 0.00 46.19 44.47 3kpq s LEU 87 CO 0.07 0.19 1.47 0.77 0.23 0.00 0.00 176.35 179.08 3kpq h SER 88 N 6.56 0.97 -4.10 2.29 4.64 -1.84 -3.44 113.55 118.63 3kpq h SER 88 Ca -0.31 -0.46 -0.33 0.00 -0.47 0.00 0.00 61.79 60.22 3kpq h SER 88 Cb 1.19 -0.27 -0.15 0.00 -0.31 0.00 0.00 62.40 62.87 3kpq h SER 88 CO 0.60 1.22 -0.68 0.00 -0.87 0.00 0.00 176.83 177.10 3kpq s GLN 89 N -4.43 1.14 0.39 4.77 -2.07 -1.26 -5.13 119.66 113.07 3kpq s GLN 89 Ca -0.11 -1.53 -0.27 0.00 -1.82 0.00 0.00 55.36 51.63 3kpq s GLN 89 Cb 0.11 -0.51 -0.09 0.00 -1.09 0.00 0.00 33.01 31.42 3kpq s GLN 89 CO 0.87 -0.03 1.32 -2.14 -1.32 0.00 0.00 175.29 173.99 3kpq s PRO 90 N -3.83 4.05 -0.23 9.60 0.02 -1.26 -4.90 135.00 138.45 3kpq s PRO 90 Ca 0.22 2.21 -0.10 0.00 0.02 0.00 0.00 61.00 63.35 3kpq s PRO 90 Cb 0.04 -2.84 -0.05 0.00 0.02 0.00 0.00 34.50 31.68 3kpq s PRO 90 CO 0.03 -0.44 0.14 0.21 -0.33 0.00 0.00 177.00 176.62 3kpq s LYS 91 N -2.14 4.08 -0.20 5.54 2.20 0.86 -4.87 119.74 125.20 3kpq s LYS 91 Ca 0.55 -0.27 -0.07 0.00 -0.36 0.00 0.00 55.97 55.82 3kpq s LYS 91 Cb -0.39 -3.49 -0.03 0.00 -1.51 0.00 0.00 37.83 32.41 3kpq s LYS 91 CO 0.51 0.12 0.04 0.42 -0.36 0.00 0.00 175.35 176.08 3kpq s ILE 92 N 0.89 4.41 -0.20 5.43 1.01 -1.26 -0.22 121.20 131.26 3kpq s ILE 92 Ca 0.07 -0.16 -0.00 0.00 0.00 0.00 0.00 60.65 60.56 3kpq s ILE 92 Cb -0.13 -3.00 0.01 0.00 0.01 0.00 0.00 42.46 39.35 3kpq s ILE 92 CO 0.03 0.42 -0.14 -0.69 0.00 0.00 0.00 174.94 174.56 3kpq s VAL 93 N 0.84 2.49 0.37 2.92 1.01 0.52 -4.97 120.40 123.58 3kpq s VAL 93 Ca 0.03 -0.86 -0.25 0.00 0.00 0.00 0.00 61.98 60.89 3kpq s VAL 93 Cb -0.14 -2.12 -0.09 0.00 0.00 0.00 0.00 36.38 34.03 3kpq s VAL 93 CO 0.02 0.45 1.04 -0.54 0.00 0.00 0.00 175.10 176.08 3kpq s LYS 94 N 1.34 4.31 -0.05 2.72 1.02 -1.26 -0.84 119.74 126.98 3kpq s LYS 94 Ca 0.04 1.54 -0.30 0.00 0.02 0.00 0.00 55.97 57.27 3kpq s LYS 94 Cb -0.14 -2.70 -0.02 0.00 -0.52 0.00 0.00 37.83 34.45 3kpq s LYS 94 CO -0.09 -0.02 1.02 -0.46 -0.92 0.00 0.00 175.35 174.88 3kpq s TRP 95 N -1.56 3.54 -0.17 3.18 -0.00 0.11 -4.87 118.94 119.18 3kpq s TRP 95 Ca 0.54 1.59 0.00 0.00 -0.00 0.00 0.00 56.10 58.24 3kpq s TRP 95 Cb -0.23 -3.19 0.03 0.00 -0.00 0.00 0.00 33.47 30.08 3kpq s TRP 95 CO 0.29 -0.28 -0.11 0.34 -0.00 0.00 0.00 176.95 177.19 3kpq s ASP 96 N 1.09 2.91 0.21 5.86 -1.08 -1.26 -4.76 116.67 119.64 3kpq s ASP 96 Ca 0.51 -0.64 0.17 0.00 -0.52 0.00 0.00 52.55 52.07 3kpq s ASP 96 Cb -0.21 -1.13 0.83 0.00 -1.46 0.00 0.00 42.92 40.95 3kpq s ASP 96 CO 0.23 -0.11 1.51 -2.11 0.52 0.00 0.00 175.17 175.21 3kpq n ARG 97 N 4.77 0.11 -0.54 4.34 1.85 -1.26 -1.26 116.66 124.66 3kpq n ARG 97 Ca -0.15 0.53 0.07 0.00 -1.00 0.00 0.00 57.85 57.30 3kpq n ARG 97 Cb 0.48 -1.80 0.29 0.00 -1.05 0.00 0.00 32.46 30.38 3kpq n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kpq n ASP 98 N -2.03 4.05 0.00 2.89 8.00 -1.26 -4.85 116.55 123.36 3kpq n ASP 98 Ca 0.00 -2.45 0.00 0.00 0.71 0.00 0.00 54.79 53.05 3kpq n ASP 98 Cb 0.08 -0.55 0.00 0.00 -0.02 0.00 0.00 41.12 40.63 3kpq n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04