#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k5n s ILE 1 N 0.00 3.17 0.01 2.02 -4.36 -1.26 -5.05 121.20 115.73 1k5n s ILE 1 Ca 0.00 0.68 0.00 0.00 -0.26 0.00 0.00 60.65 61.08 1k5n s ILE 1 Cb 0.00 -3.24 -0.01 0.00 1.25 0.00 0.00 42.46 40.46 1k5n s ILE 1 CO 0.00 -0.21 -0.02 -1.10 0.24 0.00 0.00 174.94 173.86 1k5n s GLN 2 N -3.49 0.15 -0.09 0.37 -0.21 -1.26 -4.51 119.66 110.63 1k5n s GLN 2 Ca 0.71 -0.22 0.00 0.00 0.02 0.00 0.00 55.36 55.87 1k5n s GLN 2 Cb -0.23 -0.03 0.02 0.00 1.00 0.00 0.00 33.01 33.77 1k5n s GLN 2 CO 0.31 0.00 -0.07 1.03 -2.12 0.00 0.00 175.29 174.44 1k5n s ARG 3 N -0.48 1.32 0.39 2.91 0.52 0.03 -4.94 118.95 118.71 1k5n s ARG 3 Ca -0.05 -0.21 -0.23 0.00 -0.52 0.00 0.00 55.73 54.73 1k5n s ARG 3 Cb -0.03 -1.35 -0.10 0.00 0.52 0.00 0.00 34.95 33.98 1k5n s ARG 3 CO -0.00 -0.19 0.96 0.99 0.02 0.00 0.00 175.30 177.08 1k5n s THR 4 N 1.42 4.26 0.40 0.02 2.01 -1.26 -1.66 115.64 120.84 1k5n s THR 4 Ca -0.01 1.58 -0.25 0.00 0.31 0.00 0.00 61.69 63.32 1k5n s THR 4 Cb -0.13 -3.74 -0.08 0.00 0.01 0.00 0.00 72.50 68.55 1k5n s THR 4 CO -0.04 -0.14 1.14 -2.16 -0.69 0.00 0.00 174.62 172.72 1k5n s PRO 5 N -2.76 4.06 0.23 4.92 0.04 -1.26 -4.44 135.00 135.78 1k5n s PRO 5 Ca 0.58 1.74 -0.25 0.00 0.04 0.00 0.00 61.00 63.11 1k5n s PRO 5 Cb -0.13 -2.62 -0.09 0.00 0.04 0.00 0.00 34.50 31.70 1k5n s PRO 5 CO 0.18 -0.29 0.83 0.15 0.04 0.00 0.00 177.00 177.91 1k5n s LYS 6 N -2.38 4.57 -0.07 4.56 1.02 0.20 -4.91 119.74 122.74 1k5n s LYS 6 Ca 0.58 1.20 0.01 0.00 0.02 0.00 0.00 55.97 57.78 1k5n s LYS 6 Cb -0.28 -3.09 0.02 0.00 -0.52 0.00 0.00 37.83 33.96 1k5n s LYS 6 CO 0.35 0.46 -0.08 0.42 -0.92 0.00 0.00 175.35 175.59 1k5n s ILE 7 N -1.33 0.85 -0.05 2.17 1.01 -1.26 -1.60 121.20 120.99 1k5n s ILE 7 Ca 0.41 -0.28 0.03 0.00 0.00 0.00 0.00 60.65 60.81 1k5n s ILE 7 Cb -0.21 -0.83 0.01 0.00 0.01 0.00 0.00 42.46 41.43 1k5n s ILE 7 CO 0.26 0.30 -0.12 -1.10 0.00 0.00 0.00 174.94 174.28 1k5n s GLN 8 N 1.00 1.49 -0.11 2.79 -0.21 -0.52 -5.00 119.66 119.09 1k5n s GLN 8 Ca -0.09 -0.42 0.03 0.00 0.02 0.00 0.00 55.36 54.90 1k5n s GLN 8 Cb -0.15 -1.28 0.00 0.00 1.00 0.00 0.00 33.01 32.58 1k5n s GLN 8 CO -0.00 0.10 -0.22 0.54 -2.12 0.00 0.00 175.29 173.58 1k5n s VAL 9 N 0.41 2.19 0.09 1.09 0.11 -1.26 -0.80 120.40 122.23 1k5n s VAL 9 Ca -0.09 -0.96 -0.26 0.00 -2.93 0.00 0.00 61.98 57.73 1k5n s VAL 9 Cb -0.13 -1.86 0.08 0.00 -1.53 0.00 0.00 36.38 32.94 1k5n s VAL 9 CO 0.02 0.55 0.95 -0.72 -3.33 0.00 0.00 175.10 172.58 1k5n s TYR 10 N 0.45 -0.19 0.16 1.54 1.13 -0.47 -4.62 117.35 115.35 1k5n s TYR 10 Ca -0.15 -0.05 0.03 0.00 -1.41 0.00 0.00 57.07 55.49 1k5n s TYR 10 Cb -0.17 0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 41.26 1k5n s TYR 10 CO 0.06 -0.71 0.25 -1.54 -2.51 0.00 0.00 175.55 171.10 1k5n s SER 11 N -2.80 6.10 0.01 -0.18 1.04 -1.26 -0.73 113.70 115.88 1k5n s SER 11 Ca 0.10 0.07 -0.25 0.00 0.48 0.00 0.00 55.95 56.35 1k5n s SER 11 Cb -0.01 -1.77 -0.17 0.00 0.10 0.00 0.00 66.02 64.18 1k5n s SER 11 CO -0.02 0.05 1.26 -0.09 0.98 0.00 0.00 173.24 175.42 1k5n h ARG 12 N 2.14 -0.42 -6.19 4.02 2.43 -1.55 -3.45 114.38 111.36 1k5n h ARG 12 Ca -0.48 0.03 -0.54 0.00 -0.81 0.00 0.00 59.98 58.18 1k5n h ARG 12 Cb 1.20 0.10 -0.08 0.00 -0.42 0.00 0.00 29.97 30.77 1k5n h ARG 12 CO 0.66 -0.11 -0.59 -1.01 -1.51 0.00 0.00 179.97 177.41 1k5n s HIS 13 N -4.76 2.84 0.22 2.20 3.76 -1.26 -5.04 115.29 113.24 1k5n s HIS 13 Ca -0.14 -0.20 -0.32 0.00 -0.15 0.00 0.00 55.06 54.25 1k5n s HIS 13 Cb 0.02 -1.33 -0.14 0.00 1.11 0.00 0.00 32.58 32.24 1k5n s HIS 13 CO 0.55 0.55 1.29 -2.30 -0.85 0.00 0.00 174.74 173.97 1k5n n PRO 14 N -1.03 1.65 -2.23 8.40 -0.02 -1.26 -4.87 135.00 135.64 1k5n n PRO 14 Ca -0.06 0.59 -0.42 0.00 -2.02 0.00 0.00 63.50 61.58 1k5n n PRO 14 Cb 0.59 -2.16 -0.03 0.00 -0.02 0.00 0.00 33.50 31.88 1k5n n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1k5n s ALA 15 N -0.17 3.61 -0.09 3.55 0.00 -1.26 -5.01 121.76 122.39 1k5n s ALA 15 Ca 0.70 0.78 -0.01 0.00 0.00 0.00 0.00 51.96 53.42 1k5n s ALA 15 Cb -0.73 -3.64 0.03 0.00 0.00 0.00 0.00 23.12 18.78 1k5n s ALA 15 CO 0.51 -1.10 -0.03 -2.00 0.00 0.00 0.00 175.76 173.15 1k5n s GLU 16 N 3.09 0.95 0.27 0.00 2.12 -1.26 -5.10 118.70 118.76 1k5n s GLU 16 Ca 0.64 -0.03 -0.30 0.00 0.36 0.00 0.00 54.97 55.64 1k5n s GLU 16 Cb -0.29 -1.20 -0.13 0.00 0.26 0.00 0.00 34.13 32.77 1k5n s GLU 16 CO 0.24 -0.29 1.42 0.09 -0.54 0.00 0.00 175.26 176.19 1k5n n ASN 17 N 5.06 2.96 0.00 -1.70 3.02 -1.26 -1.54 115.26 121.80 1k5n n ASN 17 Ca -0.09 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1k5n n ASN 17 Cb 0.50 -1.47 0.00 0.00 -0.61 0.00 0.00 39.78 38.20 1k5n n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1k5n n GLY 18 N 1.94 0.37 3.43 7.41 0.00 -0.05 -5.00 105.19 113.28 1k5n n GLY 18 Ca 0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.79 1k5n n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1k5n s LYS 19 N -0.60 2.95 0.46 1.61 2.20 -0.59 -4.98 119.74 120.78 1k5n s LYS 19 Ca 0.00 -0.68 -0.24 0.00 -0.36 0.00 0.00 55.97 54.68 1k5n s LYS 19 Cb 0.00 -2.51 -0.08 0.00 -1.51 0.00 0.00 37.83 33.73 1k5n s LYS 19 CO 0.00 0.42 1.34 0.45 -0.36 0.00 0.00 175.35 177.20 1k5n s SER 20 N -0.20 5.93 0.00 1.43 0.15 -1.26 -4.19 113.70 115.56 1k5n s SER 20 Ca 0.01 2.72 0.00 0.00 0.70 0.00 0.00 55.95 59.37 1k5n s SER 20 Cb -0.13 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.54 1k5n s SER 20 CO 0.03 -1.11 0.00 -3.20 1.20 0.00 0.00 173.24 170.16 1k5n n ASN 21 N -0.30 0.00 -4.03 5.45 2.85 0.72 -4.98 115.26 114.97 1k5n n ASN 21 Ca 0.06 -0.97 -0.22 0.00 -0.11 0.00 0.00 54.58 53.34 1k5n n ASN 21 Cb 0.44 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.30 1k5n n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1k5n s PHE 22 N -6.54 1.14 -0.24 1.20 0.40 -1.26 -1.26 117.98 111.42 1k5n s PHE 22 Ca 0.00 -0.30 -0.09 0.00 -0.60 0.00 0.00 56.93 55.94 1k5n s PHE 22 Cb 0.00 -0.80 -0.04 0.00 0.51 0.00 0.00 43.02 42.69 1k5n s PHE 22 CO 0.00 -0.12 0.12 -1.17 0.70 0.00 0.00 175.22 174.76 1k5n s LEU 23 N 0.16 3.86 -0.02 -0.37 2.96 0.06 -1.20 118.68 124.12 1k5n s LEU 23 Ca -0.03 -0.00 0.05 0.00 -0.22 0.00 0.00 54.13 53.93 1k5n s LEU 23 Cb -0.09 -2.03 -0.03 0.00 0.50 0.00 0.00 46.19 44.54 1k5n s LEU 23 CO 0.01 0.04 -0.17 0.20 -1.32 0.00 0.00 176.35 175.10 1k5n s ASN 24 N 1.21 3.81 -0.18 3.68 0.01 0.09 -1.64 114.94 121.93 1k5n s ASN 24 Ca 0.06 -0.30 0.00 0.00 -0.71 0.00 0.00 52.86 51.91 1k5n s ASN 24 Cb -0.14 -0.70 0.04 0.00 0.41 0.00 0.00 41.25 40.86 1k5n s ASN 24 CO 0.05 0.32 -0.07 0.00 -1.51 0.00 0.00 177.10 175.88 1k5n s TYR 26 N 1.53 3.11 -0.11 0.00 5.04 0.02 -0.95 117.35 125.98 1k5n s TYR 26 Ca -0.00 -0.31 0.01 0.00 -2.44 0.00 0.00 57.07 54.32 1k5n s TYR 26 Cb -0.16 -2.23 -0.02 0.00 0.35 0.00 0.00 41.96 39.91 1k5n s TYR 26 CO -0.08 -0.28 -0.13 0.14 -1.34 0.00 0.00 175.55 173.86 1k5n s VAL 27 N 1.48 3.04 0.21 3.14 -7.23 -0.48 -1.44 120.40 119.11 1k5n s VAL 27 Ca 0.06 -0.68 -0.10 0.00 -1.81 0.00 0.00 61.98 59.45 1k5n s VAL 27 Cb -0.15 -2.25 -0.01 0.00 0.56 0.00 0.00 36.38 34.53 1k5n s VAL 27 CO 0.04 0.54 0.36 -0.94 -0.31 0.00 0.00 175.10 174.79 1k5n s SER 28 N 0.09 -0.02 -0.57 4.85 1.04 -0.63 -1.17 113.70 117.30 1k5n s SER 28 Ca -0.06 -0.95 0.00 0.00 0.48 0.00 0.00 55.95 55.42 1k5n s SER 28 Cb -0.15 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.47 1k5n s SER 28 CO 0.05 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.88 1k5n n GLY 29 N -0.30 0.79 3.64 7.32 0.00 -0.55 -0.63 105.19 115.46 1k5n n GLY 29 Ca -0.04 -0.71 -0.25 0.00 0.00 0.00 0.00 46.02 45.03 1k5n n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1k5n s PHE 30 N -2.17 2.74 -0.25 1.61 -0.71 -1.18 -4.44 117.98 113.59 1k5n s PHE 30 Ca 0.00 -0.19 -0.21 0.00 -1.04 0.00 0.00 56.93 55.49 1k5n s PHE 30 Cb 0.00 -1.29 0.07 0.00 -1.21 0.00 0.00 43.02 40.59 1k5n s PHE 30 CO 0.00 0.55 0.66 -1.58 -1.34 0.00 0.00 175.22 173.51 1k5n s HIS 31 N -1.93 -0.79 1.20 3.49 2.46 -0.66 -1.29 115.29 117.76 1k5n s HIS 31 Ca 0.28 1.83 -0.19 0.00 0.47 0.00 0.00 55.06 57.46 1k5n s HIS 31 Cb -0.08 0.32 0.28 0.00 -0.13 0.00 0.00 32.58 32.97 1k5n s HIS 31 CO 0.18 -0.38 1.09 -1.25 -2.47 0.00 0.00 174.74 171.91 1k5n s PRO 32 N 0.62 -1.22 0.30 2.88 0.04 -1.26 -0.79 135.00 135.56 1k5n s PRO 32 Ca -0.02 0.02 0.26 0.00 0.04 0.00 0.00 61.00 61.30 1k5n s PRO 32 Cb -0.05 -1.59 0.79 0.00 0.04 0.00 0.00 34.50 33.69 1k5n s PRO 32 CO -0.03 -3.73 1.75 0.66 0.04 0.00 0.00 177.00 175.69 1k5n h SER 33 N -2.60 0.00 -2.68 6.66 4.64 -1.99 -3.45 113.55 114.14 1k5n h SER 33 Ca -0.46 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.33 1k5n h SER 33 Cb 1.30 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.42 1k5n h SER 33 CO 0.36 0.00 1.00 -1.81 -0.87 0.00 0.00 176.83 175.52 1k5n s ASP 34 N -4.95 6.58 -0.07 4.97 1.01 -1.26 -4.97 116.67 117.98 1k5n s ASP 34 Ca 0.08 2.53 -0.27 0.00 0.71 0.00 0.00 52.55 55.59 1k5n s ASP 34 Cb 0.10 -2.57 0.06 0.00 1.01 0.00 0.00 42.92 41.52 1k5n s ASP 34 CO 0.57 -0.90 0.61 -0.51 0.21 0.00 0.00 175.17 175.16 1k5n s ILE 35 N 2.56 0.01 -0.10 0.77 2.07 -1.26 -4.61 121.20 120.63 1k5n s ILE 35 Ca 0.74 -0.08 0.03 0.00 -1.41 0.00 0.00 60.65 59.93 1k5n s ILE 35 Cb -0.41 -0.92 0.01 0.00 0.13 0.00 0.00 42.46 41.27 1k5n s ILE 35 CO 0.33 -0.04 -0.19 -1.61 -1.91 0.00 0.00 174.94 171.52 1k5n s GLU 36 N -1.00 2.54 -0.07 3.50 0.41 -0.47 -5.00 118.70 118.61 1k5n s GLU 36 Ca -0.10 -0.69 0.01 0.00 -0.41 0.00 0.00 54.97 53.78 1k5n s GLU 36 Cb -0.01 -2.03 0.02 0.00 -1.78 0.00 0.00 34.13 30.33 1k5n s GLU 36 CO 0.08 0.05 -0.09 0.08 -0.49 0.00 0.00 175.26 174.89 1k5n s VAL 37 N 0.67 0.90 0.05 2.63 1.01 -1.26 -0.81 120.40 123.59 1k5n s VAL 37 Ca -0.12 -0.32 0.09 0.00 0.00 0.00 0.00 61.98 61.63 1k5n s VAL 37 Cb -0.16 -0.87 -0.03 0.00 0.00 0.00 0.00 36.38 35.32 1k5n s VAL 37 CO 0.03 0.31 -0.25 -1.81 0.00 0.00 0.00 175.10 173.38 1k5n s ASP 38 N 0.94 3.26 -0.13 3.32 1.01 -0.16 -4.99 116.67 119.93 1k5n s ASP 38 Ca -0.10 -0.57 -0.07 0.00 0.71 0.00 0.00 52.55 52.52 1k5n s ASP 38 Cb -0.15 -0.33 -0.04 0.00 1.01 0.00 0.00 42.92 43.41 1k5n s ASP 38 CO 0.01 0.26 0.13 -0.76 0.21 0.00 0.00 175.17 175.01 1k5n s LEU 39 N -1.29 4.30 0.03 1.23 1.43 -1.26 -0.67 118.68 122.44 1k5n s LEU 39 Ca 0.12 0.41 0.09 0.00 -1.03 0.00 0.00 54.13 53.72 1k5n s LEU 39 Cb -0.10 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.04 1k5n s LEU 39 CO 0.03 0.38 -0.25 -0.76 0.23 0.00 0.00 176.35 175.97 1k5n s LEU 40 N -0.83 2.14 -0.18 1.79 1.43 0.17 -0.66 118.68 122.54 1k5n s LEU 40 Ca 0.14 -0.55 0.01 0.00 -1.03 0.00 0.00 54.13 52.70 1k5n s LEU 40 Cb -0.12 -1.25 0.03 0.00 0.03 0.00 0.00 46.19 44.88 1k5n s LEU 40 CO 0.03 0.26 -0.15 -0.75 0.23 0.00 0.00 176.35 175.96 1k5n s LYS 41 N -1.08 2.52 -1.60 1.70 2.20 0.03 -1.60 119.74 121.91 1k5n s LYS 41 Ca 0.11 -0.80 -0.13 0.00 -0.36 0.00 0.00 55.97 54.79 1k5n s LYS 41 Cb -0.10 -2.43 0.10 0.00 -1.51 0.00 0.00 37.83 33.90 1k5n s LYS 41 CO 0.01 -0.30 0.73 0.09 -0.36 0.00 0.00 175.35 175.53 1k5n n ASN 42 N 4.66 -2.83 0.00 1.43 3.02 0.93 -1.52 115.26 120.95 1k5n n ASN 42 Ca -0.18 -0.97 0.00 0.00 -0.03 0.00 0.00 54.58 53.41 1k5n n ASN 42 Cb 0.49 -3.06 0.00 0.00 -0.61 0.00 0.00 39.78 36.60 1k5n n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1k5n n GLY 43 N -1.60 1.92 3.62 7.41 0.00 -1.26 -5.02 105.19 110.26 1k5n n GLY 43 Ca -0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 1k5n n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1k5n s GLU 44 N -0.20 2.77 0.22 1.61 0.41 -0.57 -5.01 118.70 117.92 1k5n s GLU 44 Ca 0.00 -0.56 -0.31 0.00 -0.41 0.00 0.00 54.97 53.69 1k5n s GLU 44 Cb 0.00 -2.63 -0.11 0.00 -1.78 0.00 0.00 34.13 29.61 1k5n s GLU 44 CO 0.00 0.66 1.59 0.50 -0.49 0.00 0.00 175.26 177.52 1k5n s ARG 45 N -1.06 4.18 0.04 1.61 3.52 -1.26 -0.79 118.95 125.19 1k5n s ARG 45 Ca 0.15 2.46 -0.30 0.00 -0.13 0.00 0.00 55.73 57.91 1k5n s ARG 45 Cb -0.11 -3.10 -0.04 0.00 -1.56 0.00 0.00 34.95 30.14 1k5n s ARG 45 CO 0.04 -0.62 1.04 0.42 -0.81 0.00 0.00 175.30 175.37 1k5n s ILE 46 N 0.72 4.54 0.52 4.11 1.01 0.17 -4.86 121.20 127.41 1k5n s ILE 46 Ca 0.68 1.88 -0.12 0.00 0.00 0.00 0.00 60.65 63.09 1k5n s ILE 46 Cb -0.46 -4.20 -0.06 0.00 0.01 0.00 0.00 42.46 37.75 1k5n s ILE 46 CO 0.37 0.18 0.92 -1.61 0.00 0.00 0.00 174.94 174.80 1k5n s GLU 47 N 0.80 3.75 -1.52 2.79 2.02 -1.26 -4.30 118.70 120.98 1k5n s GLU 47 Ca 0.53 0.68 0.00 0.00 0.02 0.00 0.00 54.97 56.20 1k5n s GLU 47 Cb -0.24 -2.21 0.00 0.00 0.10 0.00 0.00 34.13 31.78 1k5n s GLU 47 CO 0.29 -0.30 0.00 1.63 0.02 0.00 0.00 175.26 176.90 1k5n n LYS 48 N -1.95 -1.34 -2.12 1.61 5.02 -1.26 -4.97 118.16 113.14 1k5n n LYS 48 Ca 0.05 0.87 -0.41 0.00 -2.02 0.00 0.00 58.31 56.80 1k5n n LYS 48 Cb 0.54 -5.29 -0.02 0.00 -0.02 0.00 0.00 35.03 30.24 1k5n n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1k5n s VAL 49 N -2.82 2.82 0.33 -0.18 1.01 -1.26 -5.00 120.40 115.30 1k5n s VAL 49 Ca 0.00 0.76 0.07 0.00 0.00 0.00 0.00 61.98 62.81 1k5n s VAL 49 Cb 0.00 -3.49 -0.01 0.00 0.00 0.00 0.00 36.38 32.88 1k5n s VAL 49 CO 0.00 0.16 0.44 -1.61 0.00 0.00 0.00 175.10 174.09 1k5n s GLU 50 N -1.18 3.10 0.10 2.72 2.02 -0.88 -4.93 118.70 119.66 1k5n s GLU 50 Ca 0.52 -1.02 -0.13 0.00 0.02 0.00 0.00 54.97 54.36 1k5n s GLU 50 Cb -0.39 -2.79 0.02 0.00 0.10 0.00 0.00 34.13 31.07 1k5n s GLU 50 CO 0.48 0.09 0.31 -3.38 0.02 0.00 0.00 175.26 172.79 1k5n s HIS 51 N -2.17 -0.07 0.87 1.61 -3.43 -1.26 -1.17 115.29 109.66 1k5n s HIS 51 Ca 0.44 -0.25 -0.12 0.00 -0.80 0.00 0.00 55.06 54.33 1k5n s HIS 51 Cb -0.09 0.12 0.11 0.00 -1.43 0.00 0.00 32.58 31.29 1k5n s HIS 51 CO 0.30 -0.61 1.10 -1.54 -2.00 0.00 0.00 174.74 171.99 1k5n s SER 52 N -2.69 3.81 0.25 7.38 1.04 -0.20 -5.00 113.70 118.29 1k5n s SER 52 Ca 0.02 1.30 -0.30 0.00 0.48 0.00 0.00 55.95 57.46 1k5n s SER 52 Cb 0.02 -1.99 -0.09 0.00 0.10 0.00 0.00 66.02 64.07 1k5n s SER 52 CO -0.10 -2.40 0.96 -1.81 0.98 0.00 0.00 173.24 170.87 1k5n s ASP 53 N -3.72 7.60 0.14 7.02 1.01 -1.26 -4.80 116.67 122.66 1k5n s ASP 53 Ca 0.63 1.99 -0.35 0.00 0.71 0.00 0.00 52.55 55.52 1k5n s ASP 53 Cb -0.16 -2.61 -0.15 0.00 1.01 0.00 0.00 42.92 41.01 1k5n s ASP 53 CO 0.55 0.12 1.48 -0.11 0.21 0.00 0.00 175.17 177.42 1k5n n LEU 54 N 1.44 2.55 0.00 1.23 7.94 -1.26 -4.95 117.00 123.94 1k5n n LEU 54 Ca -0.02 1.10 -0.16 0.00 -1.11 0.00 0.00 56.01 55.82 1k5n n LEU 54 Cb 0.47 -1.34 -0.05 0.00 0.53 0.00 0.00 43.42 43.03 1k5n n LEU 54 CO 0.50 -0.59 0.08 -0.24 -1.11 0.00 0.00 177.39 176.04 1k5n n SER 55 N 3.01 -1.13 -3.79 1.96 2.88 -1.23 -5.06 113.62 110.27 1k5n n SER 55 Ca 0.17 -2.96 -0.10 0.00 -1.33 0.00 0.00 58.87 54.66 1k5n n SER 55 Cb 0.25 2.22 -0.05 0.00 -0.75 0.00 0.00 64.21 65.89 1k5n n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1k5n s PHE 56 N -3.07 0.00 0.67 0.66 -0.12 -1.26 -1.77 117.98 113.10 1k5n s PHE 56 Ca 0.32 -0.35 0.01 0.00 -0.05 0.00 0.00 56.93 56.86 1k5n s PHE 56 Cb -0.00 0.27 0.11 0.00 -0.63 0.00 0.00 43.02 42.77 1k5n s PHE 56 CO 0.23 -0.85 0.93 -1.12 -0.05 0.00 0.00 175.22 174.35 1k5n s SER 57 N -2.89 4.61 0.41 1.98 0.01 0.01 -4.94 113.70 112.89 1k5n s SER 57 Ca 0.11 -0.38 0.14 0.00 1.31 0.00 0.00 55.95 57.12 1k5n s SER 57 Cb 0.00 -0.10 1.00 0.00 0.21 0.00 0.00 66.02 67.13 1k5n s SER 57 CO -0.03 -1.67 1.93 0.50 0.41 0.00 0.00 173.24 174.38 1k5n h LYS 58 N -0.32 0.46 -0.50 12.44 3.64 -2.03 -0.91 116.57 129.35 1k5n h LYS 58 Ca -0.36 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 1k5n h LYS 58 Cb 1.27 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 1k5n h LYS 58 CO 0.42 0.30 0.00 -0.40 -2.27 0.00 0.00 179.45 177.50 1k5n n ASP 59 N -4.49 2.14 0.00 4.20 5.75 -1.26 -4.90 116.55 117.99 1k5n n ASP 59 Ca 0.14 -2.14 0.00 0.00 -0.01 0.00 0.00 54.79 52.78 1k5n n ASP 59 Cb 0.47 -0.34 0.00 0.00 -1.03 0.00 0.00 41.12 40.22 1k5n n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1k5n n TRP 60 N 0.36 0.00 -2.33 2.11 7.02 -0.35 -5.01 117.44 119.24 1k5n n TRP 60 Ca 0.11 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.22 1k5n n TRP 60 Cb 0.40 -0.16 -0.02 0.00 -2.42 0.00 0.00 31.31 29.11 1k5n n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1k5n s SER 61 N -3.53 6.32 0.45 -0.99 1.04 -1.26 -4.57 113.70 111.16 1k5n s SER 61 Ca 0.00 2.24 -0.08 0.00 0.48 0.00 0.00 55.95 58.59 1k5n s SER 61 Cb 0.00 -2.60 -0.05 0.00 0.10 0.00 0.00 66.02 63.47 1k5n s SER 61 CO 0.00 -0.81 0.78 -0.36 0.98 0.00 0.00 173.24 173.83 1k5n s PHE 62 N -1.58 3.53 0.01 5.02 0.08 -0.42 -0.81 117.98 123.81 1k5n s PHE 62 Ca 0.62 0.92 -0.04 0.00 0.12 0.00 0.00 56.93 58.55 1k5n s PHE 62 Cb -0.27 -2.37 -0.01 0.00 -0.57 0.00 0.00 43.02 39.81 1k5n s PHE 62 CO 0.33 -0.21 0.07 1.52 -0.10 0.00 0.00 175.22 176.82 1k5n s TYR 63 N -2.59 0.15 -0.03 0.36 -0.85 -0.73 -1.48 117.35 112.18 1k5n s TYR 63 Ca 0.49 -0.35 -0.11 0.00 -0.52 0.00 0.00 57.07 56.59 1k5n s TYR 63 Cb -0.10 -0.12 0.02 0.00 0.38 0.00 0.00 41.96 42.13 1k5n s TYR 63 CO 0.39 -0.26 0.24 -0.51 -1.52 0.00 0.00 175.55 173.89 1k5n s LEU 64 N -1.54 1.12 -0.19 -3.49 1.43 -0.32 -3.52 118.68 112.17 1k5n s LEU 64 Ca -0.14 0.12 -0.03 0.00 -1.03 0.00 0.00 54.13 53.06 1k5n s LEU 64 Cb -0.07 0.97 -0.01 0.00 0.03 0.00 0.00 46.19 47.10 1k5n s LEU 64 CO -0.00 -0.32 -0.07 -0.22 0.23 0.00 0.00 176.35 175.97 1k5n s LEU 65 N -0.90 2.86 -0.08 1.79 2.96 -1.26 -1.38 118.68 122.66 1k5n s LEU 65 Ca -0.10 -0.36 -0.02 0.00 -0.22 0.00 0.00 54.13 53.44 1k5n s LEU 65 Cb -0.05 -1.70 -0.03 0.00 0.50 0.00 0.00 46.19 44.90 1k5n s LEU 65 CO 0.02 0.05 -0.01 -0.31 -1.32 0.00 0.00 176.35 174.78 1k5n s TYR 66 N 1.08 3.14 -0.01 5.38 1.51 -0.13 -1.03 117.35 127.28 1k5n s TYR 66 Ca 0.01 0.17 -0.25 0.00 -1.01 0.00 0.00 57.07 55.99 1k5n s TYR 66 Cb -0.15 -1.78 0.05 0.00 -0.11 0.00 0.00 41.96 39.97 1k5n s TYR 66 CO -0.01 0.45 0.54 1.52 -1.11 0.00 0.00 175.55 176.94 1k5n s TYR 67 N -0.86 -0.48 0.04 2.71 1.13 -0.32 -0.52 117.35 119.06 1k5n s TYR 67 Ca 0.13 0.73 -0.20 0.00 -1.41 0.00 0.00 57.07 56.32 1k5n s TYR 67 Cb -0.11 0.31 0.04 0.00 -1.10 0.00 0.00 41.96 41.10 1k5n s TYR 67 CO 0.02 -0.57 0.46 -0.08 -2.51 0.00 0.00 175.55 172.87 1k5n s THR 68 N -1.59 0.04 0.40 -3.49 -1.32 -0.65 -2.06 115.64 106.97 1k5n s THR 68 Ca -0.10 -0.36 -0.25 0.00 -1.21 0.00 0.00 61.69 59.77 1k5n s THR 68 Cb -0.01 -0.95 -0.08 0.00 -1.51 0.00 0.00 72.50 69.94 1k5n s THR 68 CO 0.05 -0.20 1.20 -0.70 -2.21 0.00 0.00 174.62 172.77 1k5n s GLU 69 N -2.37 4.03 0.09 7.08 2.12 -1.26 -0.76 118.70 127.62 1k5n s GLU 69 Ca -0.06 1.92 -0.19 0.00 0.36 0.00 0.00 54.97 57.01 1k5n s GLU 69 Cb -0.01 -2.70 0.04 0.00 0.26 0.00 0.00 34.13 31.73 1k5n s GLU 69 CO -0.01 -0.37 0.45 -0.59 -0.54 0.00 0.00 175.26 174.20 1k5n s PHE 70 N -1.37 -0.30 -0.33 5.30 -0.71 -0.39 -4.80 117.98 115.38 1k5n s PHE 70 Ca 0.57 0.14 0.03 0.00 -1.04 0.00 0.00 56.93 56.63 1k5n s PHE 70 Cb -0.33 0.30 0.10 0.00 -1.21 0.00 0.00 43.02 41.88 1k5n s PHE 70 CO 0.41 -0.67 0.05 0.99 -1.34 0.00 0.00 175.22 174.66 1k5n s THR 71 N -3.19 2.03 0.62 -4.49 2.01 -1.26 -0.20 115.64 111.16 1k5n s THR 71 Ca -0.01 -2.17 -0.19 0.00 0.31 0.00 0.00 61.69 59.64 1k5n s THR 71 Cb 0.00 -2.50 -0.02 0.00 0.01 0.00 0.00 72.50 69.99 1k5n s THR 71 CO -0.08 -0.60 1.25 -2.16 -0.69 0.00 0.00 174.62 172.35 1k5n s PRO 72 N 1.03 2.78 0.33 4.92 0.04 -1.26 -4.75 135.00 138.08 1k5n s PRO 72 Ca 0.10 1.95 0.04 0.00 0.04 0.00 0.00 61.00 63.14 1k5n s PRO 72 Cb -0.19 -1.90 -0.03 0.00 0.04 0.00 0.00 34.50 32.42 1k5n s PRO 72 CO -0.11 -1.39 0.18 0.95 0.04 0.00 0.00 177.00 176.67 1k5n s THR 73 N -1.49 0.31 0.23 1.26 -4.23 -1.26 -0.87 115.64 109.59 1k5n s THR 73 Ca 0.80 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 59.27 1k5n s THR 73 Cb -0.34 -2.48 0.08 0.00 1.34 0.00 0.00 72.50 71.10 1k5n s THR 73 CO 0.37 0.00 1.69 -0.08 -0.54 0.00 0.00 174.62 176.06 1k5n h GLU 74 N 2.13 0.84 0.00 3.99 4.57 -1.98 -3.34 114.58 120.80 1k5n h GLU 74 Ca -0.32 -0.27 -0.16 0.00 -1.18 0.00 0.00 59.36 57.43 1k5n h GLU 74 Cb 1.25 -0.08 -0.03 0.00 -0.16 0.00 0.00 28.75 29.74 1k5n h GLU 74 CO 0.50 0.89 -1.77 0.36 -1.18 0.00 0.00 179.01 177.81 1k5n n LYS 75 N -4.17 0.65 -2.48 1.92 2.85 -1.26 -4.93 118.16 110.73 1k5n n LYS 75 Ca 0.02 0.05 -0.41 0.00 -1.05 0.00 0.00 58.31 56.91 1k5n n LYS 75 Cb 0.35 -1.66 -0.04 0.00 -0.65 0.00 0.00 35.03 33.03 1k5n n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1k5n s ASP 76 N -5.34 7.19 -0.12 -5.58 1.01 -1.26 -5.02 116.67 107.55 1k5n s ASP 76 Ca -0.06 2.06 -0.05 0.00 0.71 0.00 0.00 52.55 55.21 1k5n s ASP 76 Cb 0.10 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 1k5n s ASP 76 CO 0.84 -0.32 0.04 -1.61 0.21 0.00 0.00 175.17 174.33 1k5n s GLU 77 N 0.18 3.39 0.18 8.23 0.41 -1.26 -4.73 118.70 125.10 1k5n s GLU 77 Ca 0.53 -0.34 0.09 0.00 -0.41 0.00 0.00 54.97 54.84 1k5n s GLU 77 Cb -0.29 -3.00 -0.04 0.00 -1.78 0.00 0.00 34.13 29.02 1k5n s GLU 77 CO 0.33 0.58 -0.19 0.71 -0.49 0.00 0.00 175.26 176.20 1k5n s TYR 78 N -0.50 1.89 0.25 1.61 2.02 -1.26 -0.05 117.35 121.31 1k5n s TYR 78 Ca 0.10 -0.46 -0.21 0.00 -0.37 0.00 0.00 57.07 56.13 1k5n s TYR 78 Cb -0.12 -0.93 0.03 0.00 -0.40 0.00 0.00 41.96 40.54 1k5n s TYR 78 CO 0.02 0.37 0.68 0.00 -1.57 0.00 0.00 175.55 175.05 1k5n s ALA 79 N -2.08 -1.29 -0.04 3.71 0.00 -0.63 -0.50 121.76 120.93 1k5n s ALA 79 Ca 0.17 -0.13 0.06 0.00 0.00 0.00 0.00 51.96 52.07 1k5n s ALA 79 Cb -0.06 0.86 -0.01 0.00 0.00 0.00 0.00 23.12 23.91 1k5n s ALA 79 CO 0.07 -0.97 -0.23 0.00 0.00 0.00 0.00 175.76 174.63 1k5n s ARG 81 N -0.29 2.87 -0.04 0.00 3.52 0.15 -0.77 118.95 124.39 1k5n s ARG 81 Ca 0.02 -0.79 0.05 0.00 -0.13 0.00 0.00 55.73 54.88 1k5n s ARG 81 Cb -0.12 -2.42 -0.01 0.00 -1.56 0.00 0.00 34.95 30.85 1k5n s ARG 81 CO 0.02 -0.13 -0.20 0.08 -0.81 0.00 0.00 175.30 174.26 1k5n s VAL 82 N 1.11 1.62 0.01 7.11 1.01 0.17 -0.99 120.40 130.44 1k5n s VAL 82 Ca -0.00 -0.84 0.07 0.00 0.00 0.00 0.00 61.98 61.21 1k5n s VAL 82 Cb -0.14 -1.37 -0.02 0.00 0.00 0.00 0.00 36.38 34.85 1k5n s VAL 82 CO -0.08 0.46 -0.20 0.20 0.00 0.00 0.00 175.10 175.48 1k5n s ASN 83 N -0.14 2.42 0.11 3.32 0.01 0.01 -0.71 114.94 119.96 1k5n s ASN 83 Ca -0.01 -0.44 -0.23 0.00 -0.71 0.00 0.00 52.86 51.48 1k5n s ASN 83 Cb -0.11 -0.24 0.06 0.00 0.41 0.00 0.00 41.25 41.37 1k5n s ASN 83 CO 0.02 0.21 0.57 -2.28 -1.51 0.00 0.00 177.10 174.10 1k5n s HIS 84 N -0.62 -0.48 0.53 2.20 2.46 -1.26 -1.37 115.29 116.75 1k5n s HIS 84 Ca 0.08 0.38 0.19 0.00 0.47 0.00 0.00 55.06 56.18 1k5n s HIS 84 Cb -0.08 0.46 1.38 0.00 -0.13 0.00 0.00 32.58 34.21 1k5n s HIS 84 CO 0.00 -0.77 2.16 -0.24 -2.47 0.00 0.00 174.74 173.43 1k5n h VAL 85 N 2.30 0.89 0.00 0.89 3.04 -1.95 -0.99 116.25 120.43 1k5n h VAL 85 Ca -0.33 -0.06 0.00 0.00 -1.01 0.00 0.00 66.70 65.31 1k5n h VAL 85 Cb 1.27 1.03 0.00 0.00 -2.01 0.00 0.00 31.29 31.58 1k5n h VAL 85 CO 0.40 0.02 0.00 0.35 -1.01 0.00 0.00 177.57 177.33 1k5n n THR 86 N -4.34 0.80 -4.01 3.17 -2.24 -1.26 -4.72 114.28 101.67 1k5n n THR 86 Ca -0.03 0.17 -0.35 0.00 -2.27 0.00 0.00 64.05 61.57 1k5n n THR 86 Cb 0.10 -0.97 -0.11 0.00 -2.10 0.00 0.00 70.33 67.25 1k5n n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1k5n s LEU 87 N -3.70 3.56 0.34 3.22 1.43 -0.38 -5.00 118.68 118.14 1k5n s LEU 87 Ca 0.07 -0.06 0.17 0.00 -1.03 0.00 0.00 54.13 53.27 1k5n s LEU 87 Cb 0.11 -1.91 0.49 0.00 0.03 0.00 0.00 46.19 44.91 1k5n s LEU 87 CO 0.37 0.10 1.64 0.77 0.23 0.00 0.00 176.35 179.47 1k5n h SER 88 N 7.23 0.00 -4.92 2.29 4.64 -1.84 -3.43 113.55 117.52 1k5n h SER 88 Ca -0.36 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 60.79 1k5n h SER 88 Cb 1.18 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.11 1k5n h SER 88 CO 0.64 0.45 -0.69 0.00 -0.87 0.00 0.00 176.83 176.36 1k5n s GLN 89 N -3.43 0.70 0.46 4.77 -2.07 -1.26 -5.13 119.66 113.69 1k5n s GLN 89 Ca 0.01 -1.23 -0.25 0.00 -1.82 0.00 0.00 55.36 52.07 1k5n s GLN 89 Cb 0.10 -0.00 -0.08 0.00 -1.09 0.00 0.00 33.01 31.94 1k5n s GLN 89 CO 0.71 -0.06 1.38 -2.30 -1.32 0.00 0.00 175.29 173.70 1k5n n PRO 90 N 0.14 2.10 -3.67 9.60 -0.02 -1.26 -4.92 135.00 136.97 1k5n n PRO 90 Ca -0.14 0.75 -0.36 0.00 -2.02 0.00 0.00 63.50 61.73 1k5n n PRO 90 Cb 0.60 -2.56 -0.10 0.00 -0.02 0.00 0.00 33.50 31.43 1k5n n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1k5n s LYS 91 N -2.44 4.07 -0.23 -0.52 2.20 0.11 -4.90 119.74 118.03 1k5n s LYS 91 Ca 0.62 -0.27 -0.07 0.00 -0.36 0.00 0.00 55.97 55.90 1k5n s LYS 91 Cb -0.46 -3.53 -0.03 0.00 -1.51 0.00 0.00 37.83 32.30 1k5n s LYS 91 CO 0.57 0.06 0.04 0.42 -0.36 0.00 0.00 175.35 176.08 1k5n s ILE 92 N 1.05 4.22 -0.21 5.43 1.01 -1.26 -0.65 121.20 130.79 1k5n s ILE 92 Ca 0.07 -0.21 -0.04 0.00 0.00 0.00 0.00 60.65 60.48 1k5n s ILE 92 Cb -0.13 -2.95 -0.01 0.00 0.01 0.00 0.00 42.46 39.38 1k5n s ILE 92 CO 0.04 0.38 -0.05 -0.69 0.00 0.00 0.00 174.94 174.62 1k5n s VAL 93 N 1.30 3.40 0.29 2.92 1.01 0.05 -4.97 120.40 124.39 1k5n s VAL 93 Ca 0.05 -0.49 -0.27 0.00 0.00 0.00 0.00 61.98 61.26 1k5n s VAL 93 Cb -0.15 -2.53 -0.09 0.00 0.00 0.00 0.00 36.38 33.61 1k5n s VAL 93 CO 0.03 0.44 0.93 -0.54 0.00 0.00 0.00 175.10 175.96 1k5n s LYS 94 N 1.26 4.68 0.07 2.72 1.02 -1.26 -0.88 119.74 127.35 1k5n s LYS 94 Ca 0.03 1.38 -0.31 0.00 0.02 0.00 0.00 55.97 57.09 1k5n s LYS 94 Cb -0.14 -3.00 -0.07 0.00 -0.52 0.00 0.00 37.83 34.10 1k5n s LYS 94 CO -0.02 0.38 1.38 -0.46 -0.92 0.00 0.00 175.35 175.72 1k5n s TRP 95 N -1.44 3.10 -0.16 3.18 -0.00 0.34 -4.90 118.94 119.07 1k5n s TRP 95 Ca 0.46 0.92 0.00 0.00 -0.00 0.00 0.00 56.10 57.49 1k5n s TRP 95 Cb -0.21 -3.66 0.03 0.00 -0.00 0.00 0.00 33.47 29.63 1k5n s TRP 95 CO 0.27 -2.34 -0.10 0.34 -0.00 0.00 0.00 176.95 175.12 1k5n s ASP 96 N 1.41 2.79 0.13 5.86 -1.08 -1.26 -4.73 116.67 119.79 1k5n s ASP 96 Ca 0.64 -0.59 0.14 0.00 -0.52 0.00 0.00 52.55 52.22 1k5n s ASP 96 Cb -0.34 -1.06 0.63 0.00 -1.46 0.00 0.00 42.92 40.68 1k5n s ASP 96 CO 0.29 -0.12 1.42 -2.11 0.52 0.00 0.00 175.17 175.17 1k5n n ARG 97 N 4.81 0.07 -0.25 4.34 1.85 -1.26 -1.38 116.66 124.84 1k5n n ARG 97 Ca -0.14 0.45 0.08 0.00 -1.00 0.00 0.00 57.85 57.24 1k5n n ARG 97 Cb 0.49 -1.68 0.23 0.00 -1.05 0.00 0.00 32.46 30.44 1k5n n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1k5n n ASP 98 N -1.83 2.69 0.00 2.89 8.00 -1.26 -4.87 116.55 122.17 1k5n n ASP 98 Ca 0.01 -1.99 0.00 0.00 0.71 0.00 0.00 54.79 53.52 1k5n n ASP 98 Cb 0.10 -0.33 0.00 0.00 -0.02 0.00 0.00 41.12 40.87 1k5n n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04