#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpp s GLN 2 N 0.00 2.17 -0.04 6.28 -0.21 -1.26 -4.61 119.66 121.99 3kpp s GLN 2 Ca 0.00 -0.90 0.03 0.00 0.02 0.00 0.00 55.36 54.51 3kpp s GLN 2 Cb 0.00 -2.19 0.00 0.00 1.00 0.00 0.00 33.01 31.83 3kpp s GLN 2 CO 0.00 0.57 -0.14 1.03 -2.12 0.00 0.00 175.29 174.63 3kpp s ARG 3 N -1.03 1.46 0.12 2.91 0.52 0.16 -4.95 118.95 118.13 3kpp s ARG 3 Ca 0.12 -0.48 -0.24 0.00 -0.52 0.00 0.00 55.73 54.62 3kpp s ARG 3 Cb -0.10 -1.29 -0.07 0.00 0.52 0.00 0.00 34.95 34.01 3kpp s ARG 3 CO 0.02 0.18 0.71 -0.08 0.02 0.00 0.00 175.30 176.15 3kpp s THR 4 N 0.15 4.53 0.30 0.02 -1.32 -1.26 -1.79 115.64 116.27 3kpp s THR 4 Ca -0.04 1.55 -0.29 0.00 -1.21 0.00 0.00 61.69 61.70 3kpp s THR 4 Cb -0.11 -4.07 -0.10 0.00 -1.51 0.00 0.00 72.50 66.71 3kpp s THR 4 CO 0.02 0.51 1.40 -2.16 -2.21 0.00 0.00 174.62 172.17 3kpp s PRO 5 N -0.96 4.27 0.34 7.08 0.04 -1.26 -4.34 135.00 140.17 3kpp s PRO 5 Ca 0.34 2.32 -0.26 0.00 0.04 0.00 0.00 61.00 63.44 3kpp s PRO 5 Cb -0.22 -3.07 -0.09 0.00 0.04 0.00 0.00 34.50 31.16 3kpp s PRO 5 CO 0.24 -0.35 1.01 0.15 0.04 0.00 0.00 177.00 178.08 3kpp s LYS 6 N -1.19 4.46 -0.07 4.56 1.02 0.21 -4.90 119.74 123.83 3kpp s LYS 6 Ca 0.54 1.50 0.01 0.00 0.02 0.00 0.00 55.97 58.05 3kpp s LYS 6 Cb -0.42 -2.82 0.02 0.00 -0.52 0.00 0.00 37.83 34.09 3kpp s LYS 6 CO 0.50 0.13 -0.09 0.42 -0.92 0.00 0.00 175.35 175.40 3kpp s ILE 7 N -1.51 0.95 -0.05 2.17 1.01 -1.26 -1.82 121.20 120.69 3kpp s ILE 7 Ca 0.51 -0.33 0.02 0.00 0.00 0.00 0.00 60.65 60.85 3kpp s ILE 7 Cb -0.23 -0.92 0.02 0.00 0.01 0.00 0.00 42.46 41.34 3kpp s ILE 7 CO 0.29 0.33 -0.07 -1.10 0.00 0.00 0.00 174.94 174.39 3kpp s GLN 8 N 1.05 1.09 -0.16 2.79 -0.21 -0.55 -5.00 119.66 118.67 3kpp s GLN 8 Ca -0.08 -0.21 -0.01 0.00 0.02 0.00 0.00 55.36 55.08 3kpp s GLN 8 Cb -0.14 -1.00 -0.01 0.00 1.00 0.00 0.00 33.01 32.86 3kpp s GLN 8 CO -0.01 -0.03 -0.12 0.08 -2.12 0.00 0.00 175.29 173.10 3kpp s VAL 9 N 0.77 3.00 0.18 1.09 1.01 -1.26 -0.51 120.40 124.69 3kpp s VAL 9 Ca -0.12 -0.65 -0.24 0.00 0.00 0.00 0.00 61.98 60.96 3kpp s VAL 9 Cb -0.14 -2.29 0.05 0.00 0.00 0.00 0.00 36.38 34.00 3kpp s VAL 9 CO 0.01 0.50 0.86 -0.72 0.00 0.00 0.00 175.10 175.75 3kpp s TYR 10 N 0.78 -0.19 0.14 5.22 1.13 -0.54 -4.56 117.35 119.33 3kpp s TYR 10 Ca -0.04 -0.14 0.04 0.00 -1.41 0.00 0.00 57.07 55.52 3kpp s TYR 10 Cb -0.15 0.65 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 3kpp s TYR 10 CO 0.01 -0.92 0.16 -1.54 -2.51 0.00 0.00 175.55 170.75 3kpp s SER 11 N -2.88 5.74 0.09 -0.18 1.04 -1.26 0.34 113.70 116.60 3kpp s SER 11 Ca 0.11 -0.03 -0.20 0.00 0.48 0.00 0.00 55.95 56.30 3kpp s SER 11 Cb -0.03 -1.58 -0.09 0.00 0.10 0.00 0.00 66.02 64.42 3kpp s SER 11 CO 0.02 0.08 1.66 -0.09 0.98 0.00 0.00 173.24 175.89 3kpp h ARG 12 N 2.51 0.25 -6.24 4.02 2.43 -1.41 -3.44 114.38 112.50 3kpp h ARG 12 Ca -0.48 -0.04 -0.56 0.00 -0.81 0.00 0.00 59.98 58.10 3kpp h ARG 12 Cb 1.19 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 30.61 3kpp h ARG 12 CO 0.65 0.29 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.76 3kpp s HIS 13 N -5.70 2.78 0.29 2.20 3.76 -1.26 -5.03 115.29 112.32 3kpp s HIS 13 Ca -0.13 -0.19 -0.29 0.00 -0.15 0.00 0.00 55.06 54.29 3kpp s HIS 13 Cb 0.07 -1.26 -0.13 0.00 1.11 0.00 0.00 32.58 32.37 3kpp s HIS 13 CO 0.70 0.58 1.20 -2.30 -0.85 0.00 0.00 174.74 174.08 3kpp n PRO 14 N -0.77 1.77 -2.38 8.40 -0.02 -1.26 -4.88 135.00 135.86 3kpp n PRO 14 Ca -0.07 0.62 -0.41 0.00 -2.02 0.00 0.00 63.50 61.61 3kpp n PRO 14 Cb 0.58 -2.14 -0.03 0.00 -0.02 0.00 0.00 33.50 31.89 3kpp n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kpp s ALA 15 N -0.82 3.43 -0.17 3.55 0.00 -1.26 -5.01 121.76 121.47 3kpp s ALA 15 Ca 0.60 0.92 -0.04 0.00 0.00 0.00 0.00 51.96 53.44 3kpp s ALA 15 Cb -0.65 -3.43 0.06 0.00 0.00 0.00 0.00 23.12 19.10 3kpp s ALA 15 CO 0.58 -0.40 0.08 -2.00 0.00 0.00 0.00 175.76 174.02 3kpp s GLU 16 N 0.24 0.20 0.15 0.00 2.12 -1.26 -5.12 118.70 115.04 3kpp s GLU 16 Ca 0.55 -0.16 -0.32 0.00 0.36 0.00 0.00 54.97 55.40 3kpp s GLU 16 Cb -0.32 -1.89 -0.17 0.00 0.26 0.00 0.00 34.13 32.01 3kpp s GLU 16 CO 0.34 -0.66 0.83 0.09 -0.54 0.00 0.00 175.26 175.32 3kpp n ASN 17 N 5.22 -0.19 0.00 -1.70 3.02 -1.26 -0.49 115.26 119.86 3kpp n ASN 17 Ca -0.07 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 3kpp n ASN 17 Cb 0.49 -1.03 0.00 0.00 -0.61 0.00 0.00 39.78 38.63 3kpp n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpp n GLY 18 N 1.81 0.54 3.41 7.41 0.00 0.16 -4.97 105.19 113.54 3kpp n GLY 18 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 3kpp n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpp s LYS 19 N -0.48 3.56 0.49 1.61 2.20 0.35 -4.98 119.74 122.49 3kpp s LYS 19 Ca 0.00 -0.54 -0.23 0.00 -0.36 0.00 0.00 55.97 54.84 3kpp s LYS 19 Cb 0.00 -3.13 -0.08 0.00 -1.51 0.00 0.00 37.83 33.11 3kpp s LYS 19 CO 0.00 -0.10 1.18 0.45 -0.36 0.00 0.00 175.35 176.52 3kpp n SER 20 N 4.60 1.99 -1.13 1.43 2.88 -1.26 -4.07 113.62 118.05 3kpp n SER 20 Ca -0.17 1.00 -0.01 0.00 -1.33 0.00 0.00 58.87 58.37 3kpp n SER 20 Cb 0.51 -1.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.51 3kpp n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3kpp n ASN 21 N -0.21 -0.17 -4.09 -3.46 2.85 0.37 -4.97 115.26 105.58 3kpp n ASN 21 Ca 0.09 -1.12 -0.26 0.00 -0.11 0.00 0.00 54.58 53.19 3kpp n ASN 21 Cb 0.42 0.28 -0.16 0.00 1.24 0.00 0.00 39.78 41.56 3kpp n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kpp s PHE 22 N -8.43 1.64 -0.24 1.20 0.40 -1.26 -1.78 117.98 109.52 3kpp s PHE 22 Ca 0.01 -0.55 -0.14 0.00 -0.60 0.00 0.00 56.93 55.65 3kpp s PHE 22 Cb -0.00 -1.14 -0.04 0.00 0.51 0.00 0.00 43.02 42.34 3kpp s PHE 22 CO 0.01 -0.23 0.33 -1.17 0.70 0.00 0.00 175.22 174.86 3kpp s LEU 23 N 0.33 4.10 -0.01 -0.37 2.96 0.26 -0.92 118.68 125.03 3kpp s LEU 23 Ca -0.10 0.33 0.04 0.00 -0.22 0.00 0.00 54.13 54.18 3kpp s LEU 23 Cb -0.14 -2.38 -0.03 0.00 0.50 0.00 0.00 46.19 44.14 3kpp s LEU 23 CO 0.03 -0.08 -0.10 0.20 -1.32 0.00 0.00 176.35 175.08 3kpp s ASN 24 N 1.28 4.37 -0.16 3.68 0.01 0.15 -1.69 114.94 122.58 3kpp s ASN 24 Ca 0.15 -0.18 0.00 0.00 -0.71 0.00 0.00 52.86 52.12 3kpp s ASN 24 Cb -0.15 -0.97 0.03 0.00 0.41 0.00 0.00 41.25 40.57 3kpp s ASN 24 CO 0.08 0.30 -0.13 0.00 -1.51 0.00 0.00 177.10 175.84 3kpp s TYR 26 N 1.46 3.14 -0.15 0.00 5.04 0.34 -0.37 117.35 126.81 3kpp s TYR 26 Ca 0.03 -0.69 -0.03 0.00 -2.44 0.00 0.00 57.07 53.94 3kpp s TYR 26 Cb -0.14 -2.28 -0.03 0.00 0.35 0.00 0.00 41.96 39.86 3kpp s TYR 26 CO -0.10 -0.48 -0.04 0.14 -1.34 0.00 0.00 175.55 173.74 3kpp s VAL 27 N 1.57 3.90 0.15 3.14 -7.23 -0.33 -1.48 120.40 120.12 3kpp s VAL 27 Ca 0.04 -0.36 -0.08 0.00 -1.81 0.00 0.00 61.98 59.78 3kpp s VAL 27 Cb -0.17 -2.70 -0.01 0.00 0.56 0.00 0.00 36.38 34.06 3kpp s VAL 27 CO 0.04 0.50 0.24 -0.94 -0.31 0.00 0.00 175.10 174.63 3kpp s SER 28 N 0.23 0.09 0.00 4.85 1.04 -0.75 -1.09 113.70 118.07 3kpp s SER 28 Ca -0.03 -0.90 0.00 0.00 0.48 0.00 0.00 55.95 55.51 3kpp s SER 28 Cb -0.14 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.39 3kpp s SER 28 CO 0.03 -0.85 0.00 0.61 0.98 0.00 0.00 173.24 174.01 3kpp n GLY 29 N -0.18 0.47 3.95 7.32 0.00 -0.51 0.67 105.19 116.90 3kpp n GLY 29 Ca -0.08 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.70 3kpp n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpp s PHE 30 N -1.94 3.46 -0.29 1.61 -0.12 -1.21 -4.33 117.98 115.16 3kpp s PHE 30 Ca 0.00 0.07 -0.17 0.00 -0.05 0.00 0.00 56.93 56.78 3kpp s PHE 30 Cb 0.00 -1.63 0.12 0.00 -0.63 0.00 0.00 43.02 40.89 3kpp s PHE 30 CO 0.00 0.49 0.90 -1.58 -0.05 0.00 0.00 175.22 174.98 3kpp s HIS 31 N -1.83 -0.70 0.67 3.49 2.46 -0.74 -0.57 115.29 118.08 3kpp s HIS 31 Ca 0.34 1.42 -0.11 0.00 0.47 0.00 0.00 55.06 57.18 3kpp s HIS 31 Cb -0.10 0.42 0.17 0.00 -0.13 0.00 0.00 32.58 32.93 3kpp s HIS 31 CO 0.29 -0.34 0.57 -0.35 -2.47 0.00 0.00 174.74 172.43 3kpp n PRO 32 N 3.72 -2.30 0.10 2.88 -0.04 -1.26 0.36 135.00 138.46 3kpp n PRO 32 Ca -0.18 -0.91 0.01 0.00 -0.04 0.00 0.00 63.50 62.37 3kpp n PRO 32 Cb 0.58 -0.89 -0.02 0.00 -0.04 0.00 0.00 33.50 33.13 3kpp n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kpp h SER 33 N -2.03 0.00 -2.34 3.54 4.64 -1.99 -3.45 113.55 111.92 3kpp h SER 33 Ca -0.22 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.54 3kpp h SER 33 Cb 0.67 0.00 0.04 0.00 -0.31 0.00 0.00 62.40 62.81 3kpp h SER 33 CO 0.14 0.58 0.99 0.47 -0.87 0.00 0.00 176.83 178.13 3kpp n ASP 34 N -3.15 3.58 -3.71 4.97 8.00 -1.26 -4.96 116.55 120.01 3kpp n ASP 34 Ca -0.01 1.03 -0.14 0.00 0.71 0.00 0.00 54.79 56.37 3kpp n ASP 34 Cb 0.78 -1.47 -0.09 0.00 -0.02 0.00 0.00 41.12 40.33 3kpp n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 3kpp s ILE 35 N 2.18 0.03 -0.18 0.53 2.07 -1.26 -4.63 121.20 119.95 3kpp s ILE 35 Ca 0.82 -0.26 -0.02 0.00 -1.41 0.00 0.00 60.65 59.79 3kpp s ILE 35 Cb -0.60 -0.67 -0.00 0.00 0.13 0.00 0.00 42.46 41.32 3kpp s ILE 35 CO 0.40 -0.14 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.57 3kpp s GLU 36 N -0.84 3.29 -0.10 3.50 2.02 -0.53 -5.01 118.70 121.03 3kpp s GLU 36 Ca -0.09 -0.69 -0.02 0.00 0.02 0.00 0.00 54.97 54.19 3kpp s GLU 36 Cb -0.04 -2.79 0.03 0.00 0.10 0.00 0.00 34.13 31.43 3kpp s GLU 36 CO 0.04 -0.07 0.01 0.08 0.02 0.00 0.00 175.26 175.34 3kpp s VAL 37 N 1.08 0.42 -0.01 2.63 1.01 -1.26 -1.08 120.40 123.19 3kpp s VAL 37 Ca 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 61.98 61.99 3kpp s VAL 37 Cb -0.15 -0.65 -0.03 0.00 0.00 0.00 0.00 36.38 35.55 3kpp s VAL 37 CO -0.02 0.16 -0.13 -1.81 0.00 0.00 0.00 175.10 173.29 3kpp s ASP 38 N 1.94 4.12 -0.16 3.32 1.01 -0.24 -4.98 116.67 121.68 3kpp s ASP 38 Ca 0.04 -0.25 -0.11 0.00 0.71 0.00 0.00 52.55 52.94 3kpp s ASP 38 Cb -0.13 -0.84 -0.05 0.00 1.01 0.00 0.00 42.92 42.91 3kpp s ASP 38 CO -0.06 0.30 0.21 -0.76 0.21 0.00 0.00 175.17 175.07 3kpp s LEU 39 N -1.11 4.27 -0.08 1.23 1.43 -1.26 -0.70 118.68 122.46 3kpp s LEU 39 Ca 0.14 0.42 0.03 0.00 -1.03 0.00 0.00 54.13 53.68 3kpp s LEU 39 Cb -0.11 -2.22 -0.02 0.00 0.03 0.00 0.00 46.19 43.88 3kpp s LEU 39 CO 0.04 0.20 -0.17 -0.76 0.23 0.00 0.00 176.35 175.89 3kpp s LEU 40 N 0.07 2.56 -0.24 1.79 1.43 -0.22 -0.00 118.68 124.07 3kpp s LEU 40 Ca 0.13 -0.32 -0.01 0.00 -1.03 0.00 0.00 54.13 52.90 3kpp s LEU 40 Cb -0.12 -1.53 0.03 0.00 0.03 0.00 0.00 46.19 44.60 3kpp s LEU 40 CO 0.02 0.26 -0.08 -0.75 0.23 0.00 0.00 176.35 176.04 3kpp s LYS 41 N -0.25 2.84 -1.46 1.70 2.20 0.81 -1.83 119.74 123.75 3kpp s LYS 41 Ca 0.01 -0.97 -0.06 0.00 -0.36 0.00 0.00 55.97 54.58 3kpp s LYS 41 Cb -0.13 -2.94 0.05 0.00 -1.51 0.00 0.00 37.83 33.30 3kpp s LYS 41 CO 0.03 -0.38 0.68 0.09 -0.36 0.00 0.00 175.35 175.41 3kpp n ASN 42 N 4.65 -2.08 0.00 1.43 3.02 0.16 -2.16 115.26 120.28 3kpp n ASN 42 Ca -0.17 -0.91 0.00 0.00 -0.03 0.00 0.00 54.58 53.47 3kpp n ASN 42 Cb 0.47 -3.45 0.00 0.00 -0.61 0.00 0.00 39.78 36.19 3kpp n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpp n GLY 43 N -1.72 2.10 3.73 7.41 0.00 -1.26 -5.02 105.19 110.44 3kpp n GLY 43 Ca -0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.53 3kpp n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpp s GLU 44 N -0.01 2.91 0.06 1.61 0.41 -0.92 -5.01 118.70 117.75 3kpp s GLU 44 Ca 0.00 -0.56 -0.31 0.00 -0.41 0.00 0.00 54.97 53.70 3kpp s GLU 44 Cb 0.00 -2.76 -0.07 0.00 -1.78 0.00 0.00 34.13 29.52 3kpp s GLU 44 CO 0.00 0.63 1.40 0.50 -0.49 0.00 0.00 175.26 177.30 3kpp s ARG 45 N -1.68 4.30 0.13 1.61 3.52 -1.26 -0.13 118.95 125.44 3kpp s ARG 45 Ca 0.21 2.03 -0.30 0.00 -0.13 0.00 0.00 55.73 57.54 3kpp s ARG 45 Cb -0.12 -3.41 -0.07 0.00 -1.56 0.00 0.00 34.95 29.79 3kpp s ARG 45 CO 0.12 -0.51 1.16 0.42 -0.81 0.00 0.00 175.30 175.69 3kpp s ILE 46 N 1.75 3.90 0.43 4.11 1.01 1.00 -4.87 121.20 128.54 3kpp s ILE 46 Ca 0.65 1.50 -0.18 0.00 0.00 0.00 0.00 60.65 62.62 3kpp s ILE 46 Cb -0.34 -3.96 -0.09 0.00 0.01 0.00 0.00 42.46 38.07 3kpp s ILE 46 CO 0.29 0.19 0.90 -1.61 0.00 0.00 0.00 174.94 174.71 3kpp s GLU 47 N 0.29 4.06 -1.31 2.79 2.02 -1.26 -4.35 118.70 120.94 3kpp s GLU 47 Ca 0.54 0.92 -0.09 0.00 0.02 0.00 0.00 54.97 56.37 3kpp s GLU 47 Cb -0.30 -2.24 0.01 0.00 0.10 0.00 0.00 34.13 31.71 3kpp s GLU 47 CO 0.33 -0.06 1.15 1.63 0.02 0.00 0.00 175.26 178.32 3kpp n LYS 48 N -0.92 -7.73 -2.33 1.61 5.02 -1.26 -4.98 118.16 107.57 3kpp n LYS 48 Ca 0.06 0.80 -0.41 0.00 -2.02 0.00 0.00 58.31 56.74 3kpp n LYS 48 Cb 0.54 -5.77 -0.03 0.00 -0.02 0.00 0.00 35.03 29.74 3kpp n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kpp s VAL 49 N -3.31 3.34 0.39 -0.18 1.01 -1.26 -4.96 120.40 115.43 3kpp s VAL 49 Ca 0.57 1.21 0.08 0.00 0.00 0.00 0.00 61.98 63.84 3kpp s VAL 49 Cb -0.25 -3.77 0.00 0.00 0.00 0.00 0.00 36.38 32.36 3kpp s VAL 49 CO 0.70 0.24 0.53 -1.61 0.00 0.00 0.00 175.10 174.96 3kpp s GLU 50 N -0.82 2.92 0.06 2.72 2.02 -0.74 -4.92 118.70 119.94 3kpp s GLU 50 Ca 0.50 -1.17 -0.12 0.00 0.02 0.00 0.00 54.97 54.20 3kpp s GLU 50 Cb -0.34 -2.77 0.01 0.00 0.10 0.00 0.00 34.13 31.13 3kpp s GLU 50 CO 0.41 -0.16 0.27 -3.38 0.02 0.00 0.00 175.26 172.42 3kpp s HIS 51 N -2.29 -0.03 0.91 1.61 -3.43 -1.26 -1.33 115.29 109.47 3kpp s HIS 51 Ca 0.51 -0.20 -0.11 0.00 -0.80 0.00 0.00 55.06 54.47 3kpp s HIS 51 Cb -0.10 0.05 0.14 0.00 -1.43 0.00 0.00 32.58 31.25 3kpp s HIS 51 CO 0.32 -0.51 1.10 -1.54 -2.00 0.00 0.00 174.74 172.10 3kpp s SER 52 N -2.29 3.18 0.20 7.38 1.04 -0.09 -4.99 113.70 118.13 3kpp s SER 52 Ca -0.02 1.73 -0.30 0.00 0.48 0.00 0.00 55.95 57.84 3kpp s SER 52 Cb 0.00 -2.36 -0.08 0.00 0.10 0.00 0.00 66.02 63.69 3kpp s SER 52 CO -0.06 -2.86 1.21 -1.81 0.98 0.00 0.00 173.24 170.70 3kpp s ASP 53 N -3.10 7.06 -0.01 7.02 1.01 -1.26 -4.78 116.67 122.60 3kpp s ASP 53 Ca 0.64 2.28 -0.35 0.00 0.71 0.00 0.00 52.55 55.84 3kpp s ASP 53 Cb -0.20 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 40.99 3kpp s ASP 53 CO 0.58 -0.39 1.73 -0.11 0.21 0.00 0.00 175.17 177.20 3kpp n LEU 54 N 2.36 3.11 -4.39 1.23 7.94 -1.26 -4.93 117.00 121.06 3kpp n LEU 54 Ca 0.04 1.03 -0.22 0.00 -1.11 0.00 0.00 56.01 55.75 3kpp n LEU 54 Cb 0.44 -1.36 -0.08 0.00 0.53 0.00 0.00 43.42 42.95 3kpp n LEU 54 CO 0.56 -0.23 -0.15 -0.44 -1.11 0.00 0.00 177.39 176.01 3kpp s SER 55 N 2.72 2.14 0.13 1.96 0.01 -1.22 -5.05 113.70 114.38 3kpp s SER 55 Ca 0.88 -1.71 -0.18 0.00 1.31 0.00 0.00 55.95 56.25 3kpp s SER 55 Cb -0.74 0.54 0.04 0.00 0.21 0.00 0.00 66.02 66.07 3kpp s SER 55 CO 0.48 -1.00 0.45 0.72 0.41 0.00 0.00 173.24 174.30 3kpp s PHE 56 N -3.37 -0.29 0.76 2.43 -0.71 -1.26 -2.04 117.98 113.49 3kpp s PHE 56 Ca 0.33 0.02 -0.05 0.00 -1.04 0.00 0.00 56.93 56.18 3kpp s PHE 56 Cb 0.02 0.33 0.12 0.00 -1.21 0.00 0.00 43.02 42.29 3kpp s PHE 56 CO 0.21 -0.73 1.05 -1.12 -1.34 0.00 0.00 175.22 173.29 3kpp s SER 57 N -2.76 4.25 0.61 1.98 0.01 0.13 -4.91 113.70 113.02 3kpp s SER 57 Ca 0.02 -0.03 0.38 0.00 1.31 0.00 0.00 55.95 57.63 3kpp s SER 57 Cb 0.01 -0.38 2.00 0.00 0.21 0.00 0.00 66.02 67.86 3kpp s SER 57 CO -0.12 -1.94 2.24 0.11 0.41 0.00 0.00 173.24 173.94 3kpp h LYS 58 N -0.74 0.00 -0.39 12.44 1.57 -2.03 0.25 116.57 127.68 3kpp h LYS 58 Ca -0.40 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 3kpp h LYS 58 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 3kpp h LYS 58 CO 0.45 0.02 0.00 -0.40 -0.57 0.00 0.00 179.45 178.95 3kpp n ASP 59 N -3.28 2.03 0.00 0.86 5.75 -1.26 -4.91 116.55 115.74 3kpp n ASP 59 Ca -0.02 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 52.74 3kpp n ASP 59 Cb 0.14 -0.26 0.00 0.00 -1.03 0.00 0.00 41.12 39.97 3kpp n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kpp n TRP 60 N 0.57 0.00 -2.76 2.11 7.02 0.89 -5.01 117.44 120.26 3kpp n TRP 60 Ca 0.12 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.25 3kpp n TRP 60 Cb 0.33 -0.24 -0.06 0.00 -2.42 0.00 0.00 31.31 28.92 3kpp n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpp s SER 61 N -3.05 7.16 0.45 -0.99 1.04 -1.26 -4.70 113.70 112.34 3kpp s SER 61 Ca 0.00 1.83 -0.07 0.00 0.48 0.00 0.00 55.95 58.18 3kpp s SER 61 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.50 3kpp s SER 61 CO 0.00 -0.20 0.78 -0.36 0.98 0.00 0.00 173.24 174.43 3kpp s PHE 62 N -1.77 3.52 -0.00 5.02 0.08 0.26 -0.69 117.98 124.40 3kpp s PHE 62 Ca 0.54 0.91 -0.07 0.00 0.12 0.00 0.00 56.93 58.43 3kpp s PHE 62 Cb -0.17 -2.36 0.00 0.00 -0.57 0.00 0.00 43.02 39.93 3kpp s PHE 62 CO 0.21 -0.20 0.15 1.52 -0.10 0.00 0.00 175.22 176.80 3kpp s TYR 63 N -2.57 0.01 -0.09 0.36 -0.85 -0.87 -1.43 117.35 111.92 3kpp s TYR 63 Ca 0.49 -0.06 -0.10 0.00 -0.52 0.00 0.00 57.07 56.88 3kpp s TYR 63 Cb -0.10 -0.03 0.02 0.00 0.38 0.00 0.00 41.96 42.23 3kpp s TYR 63 CO 0.39 -0.27 0.26 -0.51 -1.52 0.00 0.00 175.55 173.90 3kpp s LEU 64 N -1.23 1.00 -0.20 -3.49 1.43 -0.25 -3.40 118.68 112.54 3kpp s LEU 64 Ca -0.13 0.45 -0.04 0.00 -1.03 0.00 0.00 54.13 53.38 3kpp s LEU 64 Cb -0.07 0.93 -0.02 0.00 0.03 0.00 0.00 46.19 47.07 3kpp s LEU 64 CO 0.02 -0.14 -0.02 -0.22 0.23 0.00 0.00 176.35 176.21 3kpp s LEU 65 N -0.08 3.12 -0.08 1.79 2.96 -1.26 -1.19 118.68 123.94 3kpp s LEU 65 Ca -0.02 -0.26 -0.01 0.00 -0.22 0.00 0.00 54.13 53.61 3kpp s LEU 65 Cb -0.03 -1.79 -0.03 0.00 0.50 0.00 0.00 46.19 44.85 3kpp s LEU 65 CO 0.01 0.05 -0.00 -0.31 -1.32 0.00 0.00 176.35 174.77 3kpp s TYR 66 N 1.09 3.14 -0.09 5.38 1.51 0.50 -0.91 117.35 127.97 3kpp s TYR 66 Ca 0.02 0.18 -0.26 0.00 -1.01 0.00 0.00 57.07 56.00 3kpp s TYR 66 Cb -0.14 -1.78 0.06 0.00 -0.11 0.00 0.00 41.96 39.99 3kpp s TYR 66 CO 0.01 0.46 0.60 1.52 -1.11 0.00 0.00 175.55 177.02 3kpp s TYR 67 N -0.88 -0.58 -0.02 2.71 1.13 -0.44 -0.04 117.35 119.23 3kpp s TYR 67 Ca 0.13 1.10 -0.09 0.00 -1.41 0.00 0.00 57.07 56.80 3kpp s TYR 67 Cb -0.11 0.31 0.01 0.00 -1.10 0.00 0.00 41.96 41.07 3kpp s TYR 67 CO 0.02 -0.50 0.20 -0.08 -2.51 0.00 0.00 175.55 172.68 3kpp s THR 68 N -0.84 0.06 0.36 -3.49 -1.32 -0.68 -1.79 115.64 107.94 3kpp s THR 68 Ca -0.09 -0.51 -0.28 0.00 -1.21 0.00 0.00 61.69 59.60 3kpp s THR 68 Cb -0.02 -0.46 -0.11 0.00 -1.51 0.00 0.00 72.50 70.41 3kpp s THR 68 CO 0.07 -0.28 1.40 -1.61 -2.21 0.00 0.00 174.62 171.99 3kpp s GLU 69 N -1.09 4.22 -0.06 7.08 2.02 -1.26 -0.58 118.70 129.04 3kpp s GLU 69 Ca -0.12 2.41 -0.27 0.00 0.02 0.00 0.00 54.97 57.01 3kpp s GLU 69 Cb -0.06 -3.01 0.06 0.00 0.10 0.00 0.00 34.13 31.22 3kpp s GLU 69 CO 0.02 -0.38 0.60 -0.59 0.02 0.00 0.00 175.26 174.94 3kpp s PHE 70 N -1.13 -0.57 -0.38 1.61 -0.71 -0.73 -4.83 117.98 111.24 3kpp s PHE 70 Ca 0.51 1.00 -0.02 0.00 -1.04 0.00 0.00 56.93 57.38 3kpp s PHE 70 Cb -0.43 0.34 0.09 0.00 -1.21 0.00 0.00 43.02 41.81 3kpp s PHE 70 CO 0.59 -0.55 0.14 0.99 -1.34 0.00 0.00 175.22 175.05 3kpp s THR 71 N -1.10 3.14 0.40 -4.49 2.01 -1.26 -0.48 115.64 113.85 3kpp s THR 71 Ca -0.11 -1.92 -0.27 0.00 0.31 0.00 0.00 61.69 59.70 3kpp s THR 71 Cb -0.01 -3.09 -0.10 0.00 0.01 0.00 0.00 72.50 69.32 3kpp s THR 71 CO 0.08 -0.55 1.40 -2.16 -0.69 0.00 0.00 174.62 172.70 3kpp s PRO 72 N 1.15 3.99 0.40 4.92 0.04 -1.26 -4.74 135.00 139.50 3kpp s PRO 72 Ca 0.06 2.38 0.04 0.00 0.04 0.00 0.00 61.00 63.51 3kpp s PRO 72 Cb -0.22 -2.84 -0.04 0.00 0.04 0.00 0.00 34.50 31.44 3kpp s PRO 72 CO -0.04 -0.56 0.08 0.95 0.04 0.00 0.00 177.00 177.47 3kpp s THR 73 N -1.18 0.99 0.16 1.26 -4.23 -1.26 0.38 115.64 111.76 3kpp s THR 73 Ca 0.55 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.91 3kpp s THR 73 Cb -0.43 -2.51 0.04 0.00 1.34 0.00 0.00 72.50 70.94 3kpp s THR 73 CO 0.56 0.00 1.81 -0.08 -0.54 0.00 0.00 174.62 176.38 3kpp h GLU 74 N 1.82 0.56 0.05 3.99 4.57 -1.97 -3.33 114.58 120.27 3kpp h GLU 74 Ca -0.39 -0.03 -0.29 0.00 -1.18 0.00 0.00 59.36 57.46 3kpp h GLU 74 Cb 1.27 -0.13 -0.03 0.00 -0.16 0.00 0.00 28.75 29.71 3kpp h GLU 74 CO 0.66 0.37 -1.56 0.87 -1.18 0.00 0.00 179.01 178.16 3kpp h LYS 75 N 0.57 0.12 -6.52 1.92 1.79 -2.01 -3.47 116.57 108.97 3kpp h LYS 75 Ca 0.17 -0.20 -0.53 0.00 -2.18 0.00 0.00 60.65 57.91 3kpp h LYS 75 Cb -0.03 0.07 0.02 0.00 -1.58 0.00 0.00 32.23 30.72 3kpp h LYS 75 CO -0.06 0.87 0.70 -0.51 -1.08 0.00 0.00 179.45 179.38 3kpp s ASP 76 N -6.61 6.87 -0.17 0.86 1.01 -1.25 -5.01 116.67 112.37 3kpp s ASP 76 Ca -0.07 2.25 -0.08 0.00 0.71 0.00 0.00 52.55 55.36 3kpp s ASP 76 Cb 0.08 -2.58 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 3kpp s ASP 76 CO 0.83 -0.62 0.12 -1.61 0.21 0.00 0.00 175.17 174.10 3kpp s GLU 77 N 1.20 3.86 0.15 8.23 2.02 -1.26 -4.72 118.70 128.18 3kpp s GLU 77 Ca 0.63 -0.21 0.11 0.00 0.02 0.00 0.00 54.97 55.53 3kpp s GLU 77 Cb -0.35 -3.30 -0.04 0.00 0.10 0.00 0.00 34.13 30.54 3kpp s GLU 77 CO 0.30 0.48 -0.25 0.71 0.02 0.00 0.00 175.26 176.52 3kpp s TYR 78 N -0.18 2.23 0.22 1.61 2.02 -1.26 0.35 117.35 122.34 3kpp s TYR 78 Ca 0.10 -0.38 -0.14 0.00 -0.37 0.00 0.00 57.07 56.28 3kpp s TYR 78 Cb -0.11 -1.17 0.00 0.00 -0.40 0.00 0.00 41.96 40.28 3kpp s TYR 78 CO 0.00 0.38 0.47 0.00 -1.57 0.00 0.00 175.55 174.83 3kpp s ALA 79 N -1.32 -0.42 -0.04 3.71 0.00 -0.76 -0.13 121.76 122.80 3kpp s ALA 79 Ca 0.15 -0.69 0.05 0.00 0.00 0.00 0.00 51.96 51.48 3kpp s ALA 79 Cb -0.09 0.97 -0.02 0.00 0.00 0.00 0.00 23.12 23.98 3kpp s ALA 79 CO 0.07 -0.82 -0.19 0.00 0.00 0.00 0.00 175.76 174.82 3kpp s ARG 81 N -0.64 2.90 -0.09 0.00 3.52 0.12 -1.02 118.95 123.73 3kpp s ARG 81 Ca 0.10 -0.81 0.03 0.00 -0.13 0.00 0.00 55.73 54.92 3kpp s ARG 81 Cb -0.11 -2.32 0.01 0.00 -1.56 0.00 0.00 34.95 30.97 3kpp s ARG 81 CO 0.00 0.01 -0.19 0.08 -0.81 0.00 0.00 175.30 174.39 3kpp s VAL 82 N 0.76 1.71 0.07 7.11 1.01 0.20 -1.08 120.40 130.18 3kpp s VAL 82 Ca -0.09 -0.81 0.10 0.00 0.00 0.00 0.00 61.98 61.17 3kpp s VAL 82 Cb -0.16 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.69 3kpp s VAL 82 CO -0.00 0.48 -0.26 0.21 0.00 0.00 0.00 175.10 175.54 3kpp s ASN 83 N 0.50 3.28 0.05 3.32 3.84 -0.24 -0.69 114.94 124.99 3kpp s ASN 83 Ca -0.16 -0.61 -0.18 0.00 0.21 0.00 0.00 52.86 52.11 3kpp s ASN 83 Cb -0.17 -0.31 0.04 0.00 -0.55 0.00 0.00 41.25 40.26 3kpp s ASN 83 CO 0.06 0.24 0.42 -2.28 -2.79 0.00 0.00 177.10 172.75 3kpp s HIS 84 N -0.89 -0.28 0.40 0.43 5.65 -1.26 -1.45 115.29 117.89 3kpp s HIS 84 Ca 0.13 0.24 0.16 0.00 0.25 0.00 0.00 55.06 55.84 3kpp s HIS 84 Cb -0.10 0.23 1.03 0.00 -1.18 0.00 0.00 32.58 32.56 3kpp s HIS 84 CO 0.03 -0.58 1.83 -0.24 -0.65 0.00 0.00 174.74 175.13 3kpp h VAL 85 N 2.99 0.65 0.00 0.89 3.04 -1.95 0.18 116.25 122.05 3kpp h VAL 85 Ca -0.31 -0.16 0.00 0.00 -1.01 0.00 0.00 66.70 65.22 3kpp h VAL 85 Cb 1.21 0.15 0.00 0.00 -2.01 0.00 0.00 31.29 30.64 3kpp h VAL 85 CO 0.43 0.08 0.00 0.35 -1.01 0.00 0.00 177.57 177.43 3kpp n THR 86 N -4.57 0.88 -3.93 3.17 -2.24 -1.26 -4.65 114.28 101.69 3kpp n THR 86 Ca 0.21 0.22 -0.35 0.00 -2.27 0.00 0.00 64.05 61.86 3kpp n THR 86 Cb 0.72 -1.00 -0.14 0.00 -2.10 0.00 0.00 70.33 67.81 3kpp n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kpp s LEU 87 N -2.80 2.87 0.50 3.22 1.43 0.63 -4.98 118.68 119.55 3kpp s LEU 87 Ca 0.09 -0.40 0.29 0.00 -1.03 0.00 0.00 54.13 53.08 3kpp s LEU 87 Cb 0.09 -1.73 1.13 0.00 0.03 0.00 0.00 46.19 45.71 3kpp s LEU 87 CO 0.22 -0.02 1.90 0.77 0.23 0.00 0.00 176.35 179.46 3kpp h SER 88 N 8.07 0.00 -4.99 2.29 4.64 -1.83 -3.42 113.55 118.32 3kpp h SER 88 Ca -0.41 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.75 3kpp h SER 88 Cb 1.16 0.00 -0.21 0.00 -0.31 0.00 0.00 62.40 63.04 3kpp h SER 88 CO 0.60 0.10 -0.59 -1.10 -0.87 0.00 0.00 176.83 174.98 3kpp s GLN 89 N -3.66 0.41 0.37 4.77 -0.21 -1.26 -5.14 119.66 114.94 3kpp s GLN 89 Ca 0.01 -0.51 -0.28 0.00 0.02 0.00 0.00 55.36 54.60 3kpp s GLN 89 Cb 0.09 0.16 -0.11 0.00 1.00 0.00 0.00 33.01 34.16 3kpp s GLN 89 CO 0.59 -0.09 1.51 -2.14 -2.12 0.00 0.00 175.29 173.04 3kpp s PRO 90 N -1.47 4.10 -0.18 2.91 0.02 -1.26 -4.92 135.00 134.20 3kpp s PRO 90 Ca -0.15 2.58 -0.13 0.00 0.02 0.00 0.00 61.00 63.33 3kpp s PRO 90 Cb -0.08 -2.97 -0.05 0.00 0.02 0.00 0.00 34.50 31.42 3kpp s PRO 90 CO 0.00 -0.56 0.24 0.21 -0.33 0.00 0.00 177.00 176.57 3kpp s LYS 91 N -1.89 4.22 -0.18 5.54 2.20 0.13 -4.90 119.74 124.87 3kpp s LYS 91 Ca 0.54 -0.01 -0.06 0.00 -0.36 0.00 0.00 55.97 56.08 3kpp s LYS 91 Cb -0.47 -3.44 -0.03 0.00 -1.51 0.00 0.00 37.83 32.38 3kpp s LYS 91 CO 0.61 0.22 0.02 0.42 -0.36 0.00 0.00 175.35 176.26 3kpp s ILE 92 N 0.55 4.26 -0.19 5.43 1.01 -1.26 -0.62 121.20 130.39 3kpp s ILE 92 Ca 0.14 -0.22 0.01 0.00 0.00 0.00 0.00 60.65 60.58 3kpp s ILE 92 Cb -0.13 -2.91 0.03 0.00 0.01 0.00 0.00 42.46 39.46 3kpp s ILE 92 CO 0.03 0.45 -0.18 -0.69 0.00 0.00 0.00 174.94 174.55 3kpp s VAL 93 N 0.61 1.99 0.39 2.92 1.01 -0.19 -4.98 120.40 122.14 3kpp s VAL 93 Ca 0.00 -0.99 -0.24 0.00 0.00 0.00 0.00 61.98 60.76 3kpp s VAL 93 Cb -0.14 -1.85 -0.09 0.00 0.00 0.00 0.00 36.38 34.30 3kpp s VAL 93 CO 0.02 0.44 1.03 -0.54 0.00 0.00 0.00 175.10 176.05 3kpp s LYS 94 N 1.30 4.24 0.24 2.72 1.02 -1.26 -0.84 119.74 127.16 3kpp s LYS 94 Ca 0.03 1.46 -0.30 0.00 0.02 0.00 0.00 55.97 57.18 3kpp s LYS 94 Cb -0.14 -2.57 -0.09 0.00 -0.52 0.00 0.00 37.83 34.51 3kpp s LYS 94 CO -0.11 -0.06 1.08 -0.46 -0.92 0.00 0.00 175.35 174.88 3kpp s TRP 95 N -1.68 3.63 -0.12 3.18 -0.00 0.82 -4.87 118.94 119.90 3kpp s TRP 95 Ca 0.57 1.69 -0.04 0.00 -0.00 0.00 0.00 56.10 58.32 3kpp s TRP 95 Cb -0.21 -3.25 0.05 0.00 -0.00 0.00 0.00 33.47 30.06 3kpp s TRP 95 CO 0.26 -0.46 0.07 0.34 -0.00 0.00 0.00 176.95 177.16 3kpp s ASP 96 N -0.64 1.89 0.00 5.86 -1.08 -1.26 -4.78 116.67 116.66 3kpp s ASP 96 Ca 0.46 -0.34 0.04 0.00 -0.52 0.00 0.00 52.55 52.19 3kpp s ASP 96 Cb -0.30 -0.24 0.26 0.00 -1.46 0.00 0.00 42.92 41.18 3kpp s ASP 96 CO 0.38 -0.30 0.67 -2.11 0.52 0.00 0.00 175.17 174.33 3kpp n ARG 97 N 5.26 0.17 -0.35 4.34 1.85 -1.26 -1.02 116.66 125.65 3kpp n ARG 97 Ca -0.06 0.00 0.08 0.00 -1.00 0.00 0.00 57.85 56.88 3kpp n ARG 97 Cb 0.49 -1.41 0.22 0.00 -1.05 0.00 0.00 32.46 30.72 3kpp n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kpp n ASP 98 N -0.91 3.51 0.00 2.89 8.00 -1.26 -4.82 116.55 123.96 3kpp n ASP 98 Ca 0.03 -2.86 0.00 0.00 0.71 0.00 0.00 54.79 52.67 3kpp n ASP 98 Cb 0.01 -0.47 0.00 0.00 -0.02 0.00 0.00 41.12 40.64 3kpp n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04