#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kpr s GLN 2 N 0.00 0.52 -0.06 6.28 -0.21 -1.26 -4.65 119.66 120.29 3kpr s GLN 2 Ca 0.00 -0.12 -0.00 0.00 0.02 0.00 0.00 55.36 55.26 3kpr s GLN 2 Cb 0.00 -0.55 0.02 0.00 1.00 0.00 0.00 33.01 33.49 3kpr s GLN 2 CO 0.00 0.02 -0.02 1.03 -2.12 0.00 0.00 175.29 174.20 3kpr s ARG 3 N 0.35 0.73 0.34 2.91 0.52 -0.09 -4.93 118.95 118.77 3kpr s ARG 3 Ca -0.04 -0.01 -0.27 0.00 -0.52 0.00 0.00 55.73 54.89 3kpr s ARG 3 Cb -0.08 -0.90 -0.09 0.00 0.52 0.00 0.00 34.95 34.40 3kpr s ARG 3 CO -0.00 -0.19 1.11 -0.08 0.02 0.00 0.00 175.30 176.16 3kpr s THR 4 N 1.40 3.43 0.36 0.02 -1.32 -1.26 -1.77 115.64 116.49 3kpr s THR 4 Ca -0.04 1.28 -0.26 0.00 -1.21 0.00 0.00 61.69 61.47 3kpr s THR 4 Cb -0.13 -3.76 -0.09 0.00 -1.51 0.00 0.00 72.50 67.01 3kpr s THR 4 CO -0.03 0.19 1.09 -2.16 -2.21 0.00 0.00 174.62 171.51 3kpr s PRO 5 N -1.94 4.29 -0.24 7.08 0.04 -1.26 -4.37 135.00 138.61 3kpr s PRO 5 Ca 0.51 1.69 -0.10 0.00 0.04 0.00 0.00 61.00 63.14 3kpr s PRO 5 Cb -0.29 -2.79 -0.05 0.00 0.04 0.00 0.00 34.50 31.41 3kpr s PRO 5 CO 0.38 -0.07 0.15 0.15 0.04 0.00 0.00 177.00 177.65 3kpr s LYS 6 N -2.10 4.07 -0.04 4.56 1.02 0.14 -4.92 119.74 122.46 3kpr s LYS 6 Ca 0.53 -0.27 0.05 0.00 0.02 0.00 0.00 55.97 56.30 3kpr s LYS 6 Cb -0.27 -3.52 -0.02 0.00 -0.52 0.00 0.00 37.83 33.50 3kpr s LYS 6 CO 0.35 0.08 -0.20 0.42 -0.92 0.00 0.00 175.35 175.08 3kpr s ILE 7 N 1.00 2.55 -0.03 2.17 1.01 -1.26 -0.81 121.20 125.83 3kpr s ILE 7 Ca 0.07 -0.91 0.01 0.00 0.00 0.00 0.00 60.65 59.82 3kpr s ILE 7 Cb -0.13 -1.96 0.02 0.00 0.01 0.00 0.00 42.46 40.41 3kpr s ILE 7 CO 0.04 0.58 -0.01 -1.10 0.00 0.00 0.00 174.94 174.45 3kpr s GLN 8 N -0.55 0.45 -0.18 2.79 -0.21 -0.56 -4.99 119.66 116.39 3kpr s GLN 8 Ca 0.08 0.01 -0.01 0.00 0.02 0.00 0.00 55.36 55.46 3kpr s GLN 8 Cb -0.11 -0.57 0.00 0.00 1.00 0.00 0.00 33.01 33.34 3kpr s GLN 8 CO 0.01 -0.11 -0.14 0.08 -2.12 0.00 0.00 175.29 173.01 3kpr s VAL 9 N 0.92 2.70 0.09 1.09 1.01 -1.26 -1.14 120.40 123.81 3kpr s VAL 9 Ca -0.10 -0.74 -0.25 0.00 0.00 0.00 0.00 61.98 60.89 3kpr s VAL 9 Cb -0.13 -2.17 0.08 0.00 0.00 0.00 0.00 36.38 34.16 3kpr s VAL 9 CO -0.01 0.50 0.69 -0.72 0.00 0.00 0.00 175.10 175.56 3kpr s TYR 10 N 1.12 -0.49 0.46 5.22 1.13 -0.69 -4.43 117.35 119.66 3kpr s TYR 10 Ca 0.01 0.37 -0.00 0.00 -1.41 0.00 0.00 57.07 56.04 3kpr s TYR 10 Cb -0.14 0.54 -0.00 0.00 -1.10 0.00 0.00 41.96 41.25 3kpr s TYR 10 CO -0.05 -0.73 0.69 -1.54 -2.51 0.00 0.00 175.55 171.41 3kpr s SER 11 N -2.50 5.84 0.06 -0.18 1.04 -1.26 -0.14 113.70 116.56 3kpr s SER 11 Ca 0.01 0.34 -0.17 0.00 0.48 0.00 0.00 55.95 56.61 3kpr s SER 11 Cb -0.01 -1.58 -0.16 0.00 0.10 0.00 0.00 66.02 64.37 3kpr s SER 11 CO -0.10 -0.71 1.27 -0.09 0.98 0.00 0.00 173.24 174.60 3kpr h ARG 12 N 0.36 0.59 -6.16 4.02 2.43 -1.66 -3.47 114.38 110.49 3kpr h ARG 12 Ca -0.46 -0.44 -0.61 0.00 -0.81 0.00 0.00 59.98 57.66 3kpr h ARG 12 Cb 1.25 0.08 -0.14 0.00 -0.42 0.00 0.00 29.97 30.74 3kpr h ARG 12 CO 0.58 1.06 -0.74 -1.01 -1.51 0.00 0.00 179.97 178.35 3kpr s HIS 13 N -3.82 2.32 -0.29 2.20 3.76 -1.26 -5.06 115.29 113.14 3kpr s HIS 13 Ca -0.12 -0.36 -0.39 0.00 -0.15 0.00 0.00 55.06 54.03 3kpr s HIS 13 Cb 0.06 -1.07 -0.15 0.00 1.11 0.00 0.00 32.58 32.54 3kpr s HIS 13 CO 0.84 0.69 1.84 -0.35 -0.85 0.00 0.00 174.74 176.91 3kpr n PRO 14 N -0.66 1.18 -1.87 8.40 -0.04 -1.26 -4.85 135.00 135.90 3kpr n PRO 14 Ca -0.05 0.42 -0.41 0.00 -0.04 0.00 0.00 63.50 63.42 3kpr n PRO 14 Cb 0.61 -2.18 -0.01 0.00 -0.04 0.00 0.00 33.50 31.88 3kpr n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kpr s ALA 15 N 4.27 3.57 -0.02 0.55 0.00 -1.26 -5.03 121.76 123.85 3kpr s ALA 15 Ca 1.01 1.51 0.00 0.00 0.00 0.00 0.00 51.96 54.47 3kpr s ALA 15 Cb -1.03 -3.59 0.02 0.00 0.00 0.00 0.00 23.12 18.53 3kpr s ALA 15 CO 0.62 -0.96 0.02 -2.00 0.00 0.00 0.00 175.76 173.45 3kpr s GLU 16 N -1.86 0.00 0.05 0.00 2.12 -1.26 -5.12 118.70 112.63 3kpr s GLU 16 Ca 0.53 0.15 -0.31 0.00 0.36 0.00 0.00 54.97 55.70 3kpr s GLU 16 Cb -0.45 -0.24 -0.10 0.00 0.26 0.00 0.00 34.13 33.61 3kpr s GLU 16 CO 0.59 -0.14 1.95 0.09 -0.54 0.00 0.00 175.26 177.21 3kpr n ASN 17 N 4.00 4.11 0.00 -1.70 4.13 -1.26 -1.95 115.26 122.59 3kpr n ASN 17 Ca -0.25 0.92 0.00 0.00 1.68 0.00 0.00 54.58 56.93 3kpr n ASN 17 Cb 0.52 -1.52 0.00 0.00 -1.54 0.00 0.00 39.78 37.24 3kpr n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3kpr n GLY 18 N 4.48 1.80 3.83 7.41 0.00 -0.74 -5.04 105.19 116.94 3kpr n GLY 18 Ca 0.20 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.84 3kpr n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kpr s LYS 19 N -0.47 3.92 0.36 1.61 2.20 -0.82 -4.98 119.74 121.56 3kpr s LYS 19 Ca 0.00 0.36 -0.28 0.00 -0.36 0.00 0.00 55.97 55.69 3kpr s LYS 19 Cb 0.00 -3.24 -0.10 0.00 -1.51 0.00 0.00 37.83 32.98 3kpr s LYS 19 CO 0.00 0.65 1.33 0.45 -0.36 0.00 0.00 175.35 177.42 3kpr s SER 20 N -0.92 6.60 0.36 1.43 0.15 -1.26 -4.15 113.70 115.91 3kpr s SER 20 Ca 0.23 2.73 -0.11 0.00 0.70 0.00 0.00 55.95 59.49 3kpr s SER 20 Cb -0.16 -2.65 0.04 0.00 -1.71 0.00 0.00 66.02 61.54 3kpr s SER 20 CO 0.12 -0.66 0.68 0.21 1.20 0.00 0.00 173.24 174.79 3kpr s ASN 21 N -0.50 0.30 -0.16 5.45 3.84 -0.25 -5.02 114.94 118.59 3kpr s ASN 21 Ca 0.51 -1.23 0.01 0.00 0.21 0.00 0.00 52.86 52.36 3kpr s ASN 21 Cb -0.40 0.78 0.02 0.00 -0.55 0.00 0.00 41.25 41.10 3kpr s ASN 21 CO 0.53 -1.54 -0.18 -0.36 -2.79 0.00 0.00 177.10 172.77 3kpr s PHE 22 N -2.66 2.48 -0.19 0.43 0.40 -1.26 -1.32 117.98 115.86 3kpr s PHE 22 Ca 0.20 -1.41 -0.21 0.00 -0.60 0.00 0.00 56.93 54.91 3kpr s PHE 22 Cb -0.04 -1.75 -0.02 0.00 0.51 0.00 0.00 43.02 41.72 3kpr s PHE 22 CO 0.14 -0.72 0.64 -1.17 0.70 0.00 0.00 175.22 174.81 3kpr s LEU 23 N 1.30 4.15 -0.13 -0.37 2.96 -0.35 -1.48 118.68 124.77 3kpr s LEU 23 Ca 0.03 0.86 -0.01 0.00 -0.22 0.00 0.00 54.13 54.78 3kpr s LEU 23 Cb -0.13 -2.91 -0.02 0.00 0.50 0.00 0.00 46.19 43.62 3kpr s LEU 23 CO -0.10 -0.28 -0.08 0.20 -1.32 0.00 0.00 176.35 174.77 3kpr s ASN 24 N 1.19 4.46 -0.25 3.68 0.01 0.81 -2.17 114.94 122.67 3kpr s ASN 24 Ca 0.29 -0.18 -0.02 0.00 -0.71 0.00 0.00 52.86 52.24 3kpr s ASN 24 Cb -0.16 -1.58 0.03 0.00 0.41 0.00 0.00 41.25 39.95 3kpr s ASN 24 CO 0.11 0.21 -0.06 0.00 -1.51 0.00 0.00 177.10 175.84 3kpr s TYR 26 N 1.32 3.25 -0.22 0.00 5.04 -0.29 -0.80 117.35 125.64 3kpr s TYR 26 Ca -0.00 -1.21 -0.09 0.00 -2.44 0.00 0.00 57.07 53.33 3kpr s TYR 26 Cb -0.17 -2.36 -0.05 0.00 0.35 0.00 0.00 41.96 39.73 3kpr s TYR 26 CO -0.04 -0.69 0.12 0.14 -1.34 0.00 0.00 175.55 173.74 3kpr s VAL 27 N 1.47 5.11 0.12 3.14 -7.23 -0.78 -1.50 120.40 120.73 3kpr s VAL 27 Ca 0.00 0.09 -0.03 0.00 -1.81 0.00 0.00 61.98 60.23 3kpr s VAL 27 Cb -0.19 -3.36 -0.03 0.00 0.56 0.00 0.00 36.38 33.35 3kpr s VAL 27 CO 0.05 0.38 0.09 -0.94 -0.31 0.00 0.00 175.10 174.37 3kpr s SER 28 N 0.91 0.28 -1.03 4.85 1.04 0.01 -0.75 113.70 119.02 3kpr s SER 28 Ca 0.06 -1.05 -0.03 0.00 0.48 0.00 0.00 55.95 55.42 3kpr s SER 28 Cb -0.13 0.31 0.00 0.00 0.10 0.00 0.00 66.02 66.30 3kpr s SER 28 CO 0.03 -0.73 0.35 0.61 0.98 0.00 0.00 173.24 174.47 3kpr n GLY 29 N -0.07 -0.11 3.58 7.32 0.00 -0.32 0.27 105.19 115.86 3kpr n GLY 29 Ca -0.09 -0.21 -0.25 0.00 0.00 0.00 0.00 46.02 45.48 3kpr n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kpr s PHE 30 N -2.91 2.61 -0.28 1.61 -0.12 -1.18 -4.30 117.98 113.40 3kpr s PHE 30 Ca 0.17 -0.24 -0.16 0.00 -0.05 0.00 0.00 56.93 56.66 3kpr s PHE 30 Cb -0.08 -1.21 0.10 0.00 -0.63 0.00 0.00 43.02 41.21 3kpr s PHE 30 CO 0.21 0.58 0.79 -1.58 -0.05 0.00 0.00 175.22 175.17 3kpr s HIS 31 N -2.03 -0.90 0.84 3.49 2.46 -0.73 -0.79 115.29 117.63 3kpr s HIS 31 Ca 0.28 1.79 -0.14 0.00 0.47 0.00 0.00 55.06 57.46 3kpr s HIS 31 Cb -0.07 0.54 0.20 0.00 -0.13 0.00 0.00 32.58 33.12 3kpr s HIS 31 CO 0.17 -0.45 0.95 -2.30 -2.47 0.00 0.00 174.74 170.65 3kpr n PRO 32 N 4.14 -1.71 0.14 2.88 -0.02 -1.26 -0.92 135.00 138.25 3kpr n PRO 32 Ca -0.19 -1.49 -0.01 0.00 -2.02 0.00 0.00 63.50 59.79 3kpr n PRO 32 Cb 0.58 -1.15 0.15 0.00 -0.02 0.00 0.00 33.50 33.06 3kpr n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3kpr h SER 33 N -1.77 0.00 -2.99 2.55 4.64 -2.00 -3.45 113.55 110.53 3kpr h SER 33 Ca -0.33 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.46 3kpr h SER 33 Cb 0.94 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.04 3kpr h SER 33 CO 0.22 0.62 0.75 -1.81 -0.87 0.00 0.00 176.83 175.75 3kpr s ASP 34 N -6.73 6.88 -0.20 4.97 1.01 -1.26 -5.00 116.67 116.34 3kpr s ASP 34 Ca -0.00 2.18 -0.11 0.00 0.71 0.00 0.00 52.55 55.33 3kpr s ASP 34 Cb 0.12 -2.57 0.07 0.00 1.01 0.00 0.00 42.92 41.54 3kpr s ASP 34 CO 0.76 -0.66 0.49 -0.51 0.21 0.00 0.00 175.17 175.46 3kpr s ILE 35 N 1.71 -0.10 -0.33 0.77 2.07 -1.26 -4.72 121.20 119.33 3kpr s ILE 35 Ca 0.63 0.07 -0.18 0.00 -1.41 0.00 0.00 60.65 59.77 3kpr s ILE 35 Cb -0.33 -0.72 -0.01 0.00 0.13 0.00 0.00 42.46 41.53 3kpr s ILE 35 CO 0.28 0.03 0.50 -0.70 -1.91 0.00 0.00 174.94 173.14 3kpr s GLU 36 N 1.61 3.69 -0.11 3.50 2.12 -0.95 -5.00 118.70 123.56 3kpr s GLU 36 Ca -0.09 -0.11 0.02 0.00 0.36 0.00 0.00 54.97 55.15 3kpr s GLU 36 Cb -0.08 -3.78 0.01 0.00 0.26 0.00 0.00 34.13 30.54 3kpr s GLU 36 CO -0.15 -0.58 -0.16 0.08 -0.54 0.00 0.00 175.26 173.92 3kpr s VAL 37 N 2.34 1.52 -0.02 3.70 1.01 -1.26 -1.49 120.40 126.21 3kpr s VAL 37 Ca 0.18 -0.66 0.04 0.00 0.00 0.00 0.00 61.98 61.54 3kpr s VAL 37 Cb -0.16 -1.39 -0.01 0.00 0.00 0.00 0.00 36.38 34.83 3kpr s VAL 37 CO 0.13 0.44 -0.13 -1.81 0.00 0.00 0.00 175.10 173.73 3kpr s ASP 38 N 0.96 1.60 0.14 3.32 1.01 -0.47 -5.01 116.67 118.22 3kpr s ASP 38 Ca -0.07 -0.25 -0.14 0.00 0.71 0.00 0.00 52.55 52.80 3kpr s ASP 38 Cb -0.15 -0.26 -0.07 0.00 1.01 0.00 0.00 42.92 43.46 3kpr s ASP 38 CO -0.01 0.15 0.54 -0.76 0.21 0.00 0.00 175.17 175.29 3kpr s LEU 39 N -0.18 4.34 0.03 1.23 1.43 -1.26 -0.73 118.68 123.53 3kpr s LEU 39 Ca 0.03 1.06 0.07 0.00 -1.03 0.00 0.00 54.13 54.26 3kpr s LEU 39 Cb -0.07 -3.23 -0.02 0.00 0.03 0.00 0.00 46.19 42.90 3kpr s LEU 39 CO -0.00 0.11 -0.21 -0.76 0.23 0.00 0.00 176.35 175.72 3kpr s LEU 40 N -1.93 2.14 -0.22 1.79 1.43 0.46 -1.65 118.68 120.69 3kpr s LEU 40 Ca 0.37 -0.49 0.01 0.00 -1.03 0.00 0.00 54.13 52.99 3kpr s LEU 40 Cb -0.15 -1.01 0.05 0.00 0.03 0.00 0.00 46.19 45.11 3kpr s LEU 40 CO 0.19 0.19 -0.07 -0.75 0.23 0.00 0.00 176.35 176.14 3kpr s LYS 41 N -1.03 1.75 -1.50 1.70 2.20 0.02 -2.19 119.74 120.69 3kpr s LYS 41 Ca 0.08 -0.91 -0.10 0.00 -0.36 0.00 0.00 55.97 54.68 3kpr s LYS 41 Cb -0.09 -2.49 0.07 0.00 -1.51 0.00 0.00 37.83 33.82 3kpr s LYS 41 CO 0.01 -0.53 0.82 0.09 -0.36 0.00 0.00 175.35 175.38 3kpr n ASN 42 N 4.69 -3.22 0.00 1.43 3.02 -0.16 -2.12 115.26 118.90 3kpr n ASN 42 Ca -0.13 -0.86 0.00 0.00 -0.03 0.00 0.00 54.58 53.56 3kpr n ASN 42 Cb 0.45 -3.60 0.00 0.00 -0.61 0.00 0.00 39.78 36.02 3kpr n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kpr n GLY 43 N -1.66 2.84 3.76 7.41 0.00 -1.26 -5.02 105.19 111.26 3kpr n GLY 43 Ca -0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 3kpr n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kpr s GLU 44 N -0.06 4.58 0.24 1.61 2.02 -0.90 -4.96 118.70 121.23 3kpr s GLU 44 Ca 0.00 1.18 -0.30 0.00 0.02 0.00 0.00 54.97 55.87 3kpr s GLU 44 Cb 0.00 -3.30 -0.09 0.00 0.10 0.00 0.00 34.13 30.83 3kpr s GLU 44 CO 0.00 0.45 1.35 0.50 0.02 0.00 0.00 175.26 177.58 3kpr s ARG 45 N -0.72 4.35 -0.15 1.61 3.52 -1.26 -0.80 118.95 125.50 3kpr s ARG 45 Ca 0.38 2.15 -0.19 0.00 -0.13 0.00 0.00 55.73 57.95 3kpr s ARG 45 Cb -0.23 -3.15 -0.04 0.00 -1.56 0.00 0.00 34.95 29.98 3kpr s ARG 45 CO 0.26 -0.28 0.52 0.42 -0.81 0.00 0.00 175.30 175.40 3kpr s ILE 46 N -0.17 5.14 0.62 4.11 1.01 -0.66 -4.90 121.20 126.34 3kpr s ILE 46 Ca 0.56 1.00 -0.15 0.00 0.00 0.00 0.00 60.65 62.06 3kpr s ILE 46 Cb -0.39 -3.85 -0.03 0.00 0.01 0.00 0.00 42.46 38.21 3kpr s ILE 46 CO 0.42 0.25 1.06 -1.61 0.00 0.00 0.00 174.94 175.06 3kpr s GLU 47 N 1.09 3.24 -1.53 2.79 8.01 -1.26 -4.19 118.70 126.85 3kpr s GLU 47 Ca 0.26 1.13 -0.05 0.00 0.01 0.00 0.00 54.97 56.32 3kpr s GLU 47 Cb -0.15 -2.03 0.01 0.00 -4.31 0.00 0.00 34.13 27.65 3kpr s GLU 47 CO 0.11 -0.87 0.71 1.63 0.01 0.00 0.00 175.26 176.85 3kpr n LYS 48 N -2.29 -5.45 -2.26 1.61 5.02 -1.26 -4.95 118.16 108.57 3kpr n LYS 48 Ca 0.08 0.90 -0.43 0.00 -2.02 0.00 0.00 58.31 56.85 3kpr n LYS 48 Cb 0.53 -5.79 -0.02 0.00 -0.02 0.00 0.00 35.03 29.72 3kpr n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3kpr s VAL 49 N -3.21 3.97 -0.30 -0.18 1.01 -1.26 -4.98 120.40 115.45 3kpr s VAL 49 Ca 0.35 1.15 -0.14 0.00 0.00 0.00 0.00 61.98 63.33 3kpr s VAL 49 Cb -0.16 -3.85 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 3kpr s VAL 49 CO 0.44 -0.22 0.34 -1.61 0.00 0.00 0.00 175.10 174.04 3kpr s GLU 50 N 4.01 3.81 0.32 2.72 2.02 -1.08 -4.93 118.70 125.58 3kpr s GLU 50 Ca 0.63 -0.22 0.06 0.00 0.02 0.00 0.00 54.97 55.46 3kpr s GLU 50 Cb -0.24 -3.72 -0.01 0.00 0.10 0.00 0.00 34.13 30.26 3kpr s GLU 50 CO 0.23 -0.37 0.45 -3.38 0.02 0.00 0.00 175.26 172.21 3kpr s HIS 51 N 1.99 3.19 0.86 1.61 -3.43 -1.26 -2.65 115.29 115.59 3kpr s HIS 51 Ca 0.12 -0.17 -0.13 0.00 -0.80 0.00 0.00 55.06 54.08 3kpr s HIS 51 Cb -0.16 -1.92 0.12 0.00 -1.43 0.00 0.00 32.58 29.19 3kpr s HIS 51 CO 0.11 0.07 1.22 -1.54 -2.00 0.00 0.00 174.74 172.60 3kpr s SER 52 N -4.14 4.03 0.26 7.38 1.04 0.60 -4.98 113.70 117.89 3kpr s SER 52 Ca 0.43 0.64 -0.15 0.00 0.48 0.00 0.00 55.95 57.34 3kpr s SER 52 Cb -0.09 -1.00 -0.08 0.00 0.10 0.00 0.00 66.02 64.95 3kpr s SER 52 CO 0.31 -2.19 0.68 -1.81 0.98 0.00 0.00 173.24 171.21 3kpr s ASP 53 N -4.64 6.84 0.05 7.02 1.01 -1.26 -4.76 116.67 120.93 3kpr s ASP 53 Ca 0.66 1.24 -0.30 0.00 0.71 0.00 0.00 52.55 54.86 3kpr s ASP 53 Cb -0.09 -2.35 -0.09 0.00 1.01 0.00 0.00 42.92 41.39 3kpr s ASP 53 CO 0.50 -0.08 1.96 -0.11 0.21 0.00 0.00 175.17 177.65 3kpr n LEU 54 N 0.11 4.17 -4.29 1.23 7.94 -1.26 -4.90 117.00 119.99 3kpr n LEU 54 Ca 0.00 0.91 -0.15 0.00 -1.11 0.00 0.00 56.01 55.67 3kpr n LEU 54 Cb 0.52 -1.53 -0.10 0.00 0.53 0.00 0.00 43.42 42.84 3kpr n LEU 54 CO 0.42 0.21 -0.26 -0.55 -1.11 0.00 0.00 177.39 176.10 3kpr s SER 55 N 4.20 1.02 0.09 1.96 0.15 -1.21 -5.05 113.70 114.86 3kpr s SER 55 Ca 0.88 -1.35 -0.09 0.00 0.70 0.00 0.00 55.95 56.09 3kpr s SER 55 Cb -0.44 0.19 -0.00 0.00 -1.71 0.00 0.00 66.02 64.06 3kpr s SER 55 CO 0.41 -0.72 0.20 0.72 1.20 0.00 0.00 173.24 175.05 3kpr s PHE 56 N -3.81 0.13 0.34 3.44 -0.71 -1.26 -0.63 117.98 115.48 3kpr s PHE 56 Ca 0.36 -0.55 -0.02 0.00 -1.04 0.00 0.00 56.93 55.68 3kpr s PHE 56 Cb 0.07 -0.05 0.07 0.00 -1.21 0.00 0.00 43.02 41.91 3kpr s PHE 56 CO 0.12 -0.54 0.46 0.43 -1.34 0.00 0.00 175.22 174.35 3kpr n SER 57 N -0.02 0.38 0.13 1.98 7.64 0.14 -4.92 113.62 118.95 3kpr n SER 57 Ca -0.15 -1.37 0.10 0.00 1.01 0.00 0.00 58.87 58.45 3kpr n SER 57 Cb 0.62 -0.32 0.59 0.00 -1.01 0.00 0.00 64.21 64.09 3kpr n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 3kpr h LYS 58 N 0.00 0.15 -0.08 1.43 3.64 -2.03 -2.11 116.57 117.57 3kpr h LYS 58 Ca -0.15 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.22 3kpr h LYS 58 Cb 0.50 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.28 3kpr h LYS 58 CO 0.14 0.10 0.00 -0.40 -2.27 0.00 0.00 179.45 177.02 3kpr n ASP 59 N -4.49 1.07 0.00 4.20 5.75 -1.26 -4.91 116.55 116.91 3kpr n ASP 59 Ca 0.02 -1.54 0.00 0.00 -0.01 0.00 0.00 54.79 53.26 3kpr n ASP 59 Cb 0.20 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.24 3kpr n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3kpr n TRP 60 N -0.10 0.00 -2.46 2.11 7.02 -0.79 -5.03 117.44 118.19 3kpr n TRP 60 Ca 0.17 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.25 3kpr n TRP 60 Cb 0.25 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.10 3kpr n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kpr s SER 61 N -3.43 7.19 0.41 -0.99 1.04 -1.26 -4.65 113.70 112.00 3kpr s SER 61 Ca 0.00 2.27 -0.15 0.00 0.48 0.00 0.00 55.95 58.55 3kpr s SER 61 Cb 0.00 -2.62 -0.08 0.00 0.10 0.00 0.00 66.02 63.41 3kpr s SER 61 CO 0.00 -0.20 0.84 -0.36 0.98 0.00 0.00 173.24 174.50 3kpr s PHE 62 N -1.20 3.41 0.01 5.02 0.08 0.02 -0.69 117.98 124.63 3kpr s PHE 62 Ca 0.46 1.29 0.01 0.00 0.12 0.00 0.00 56.93 58.81 3kpr s PHE 62 Cb -0.32 -2.62 -0.01 0.00 -0.57 0.00 0.00 43.02 39.51 3kpr s PHE 62 CO 0.41 -0.10 -0.03 1.52 -0.10 0.00 0.00 175.22 176.92 3kpr s TYR 63 N -2.26 0.24 -0.00 0.36 -0.85 0.20 -1.18 117.35 113.86 3kpr s TYR 63 Ca 0.56 -0.22 -0.02 0.00 -0.52 0.00 0.00 57.07 56.86 3kpr s TYR 63 Cb -0.10 -0.16 -0.00 0.00 0.38 0.00 0.00 41.96 42.08 3kpr s TYR 63 CO 0.23 -0.06 0.04 -0.51 -1.52 0.00 0.00 175.55 173.73 3kpr s LEU 64 N -0.61 1.89 -0.27 -3.49 1.43 0.07 -3.36 118.68 114.34 3kpr s LEU 64 Ca -0.05 -0.17 -0.03 0.00 -1.03 0.00 0.00 54.13 52.85 3kpr s LEU 64 Cb -0.04 0.27 0.03 0.00 0.03 0.00 0.00 46.19 46.47 3kpr s LEU 64 CO -0.00 -0.19 -0.02 -0.22 0.23 0.00 0.00 176.35 176.14 3kpr s LEU 65 N -0.80 3.46 -0.20 1.79 2.96 -1.26 -1.87 118.68 122.77 3kpr s LEU 65 Ca -0.09 -0.90 -0.13 0.00 -0.22 0.00 0.00 54.13 52.79 3kpr s LEU 65 Cb -0.05 -1.72 -0.05 0.00 0.50 0.00 0.00 46.19 44.87 3kpr s LEU 65 CO 0.00 -0.16 0.26 -0.31 -1.32 0.00 0.00 176.35 174.82 3kpr s TYR 66 N 1.35 3.40 0.04 5.38 1.51 0.02 -0.29 117.35 128.75 3kpr s TYR 66 Ca -0.00 0.47 -0.04 0.00 -1.01 0.00 0.00 57.07 56.49 3kpr s TYR 66 Cb -0.17 -2.34 -0.02 0.00 -0.11 0.00 0.00 41.96 39.32 3kpr s TYR 66 CO -0.02 0.14 0.06 1.52 -1.11 0.00 0.00 175.55 176.14 3kpr s TYR 67 N 0.79 0.25 0.00 2.71 1.13 -1.09 0.09 117.35 121.25 3kpr s TYR 67 Ca 0.14 -0.59 -0.14 0.00 -1.41 0.00 0.00 57.07 55.06 3kpr s TYR 67 Cb -0.13 -0.18 0.02 0.00 -1.10 0.00 0.00 41.96 40.57 3kpr s TYR 67 CO 0.04 -0.34 0.31 -0.08 -2.51 0.00 0.00 175.55 172.96 3kpr s THR 68 N -2.65 0.07 0.03 -3.49 -1.32 -0.92 -2.62 115.64 104.73 3kpr s THR 68 Ca -0.05 -0.54 -0.30 0.00 -1.21 0.00 0.00 61.69 59.59 3kpr s THR 68 Cb -0.01 -0.71 -0.06 0.00 -1.51 0.00 0.00 72.50 70.21 3kpr s THR 68 CO -0.05 -0.30 1.41 -1.61 -2.21 0.00 0.00 174.62 171.87 3kpr s GLU 69 N -1.69 4.29 0.08 7.08 2.02 -1.26 -1.21 118.70 128.01 3kpr s GLU 69 Ca -0.11 2.01 -0.08 0.00 0.02 0.00 0.00 54.97 56.81 3kpr s GLU 69 Cb -0.04 -3.50 -0.00 0.00 0.10 0.00 0.00 34.13 30.69 3kpr s GLU 69 CO 0.02 -0.55 0.17 -0.59 0.02 0.00 0.00 175.26 174.34 3kpr s PHE 70 N 2.11 0.17 -0.28 1.61 -0.71 -0.43 -4.90 117.98 115.54 3kpr s PHE 70 Ca 0.65 -0.59 0.01 0.00 -1.04 0.00 0.00 56.93 55.95 3kpr s PHE 70 Cb -0.33 -0.08 0.08 0.00 -1.21 0.00 0.00 43.02 41.48 3kpr s PHE 70 CO 0.28 -0.52 0.01 0.99 -1.34 0.00 0.00 175.22 174.64 3kpr s THR 71 N -3.77 1.53 0.20 -4.49 2.01 -1.26 -1.10 115.64 108.77 3kpr s THR 71 Ca 0.04 -1.55 -0.32 0.00 0.31 0.00 0.00 61.69 60.17 3kpr s THR 71 Cb 0.05 -1.98 -0.12 0.00 0.01 0.00 0.00 72.50 70.45 3kpr s THR 71 CO -0.10 -0.38 1.71 -0.81 -0.69 0.00 0.00 174.62 174.34 3kpr n PRO 72 N 4.61 2.70 -4.31 4.92 -0.04 -1.26 -4.81 135.00 136.81 3kpr n PRO 72 Ca -0.05 0.97 -0.19 0.00 -0.04 0.00 0.00 63.50 64.19 3kpr n PRO 72 Cb 0.43 -2.81 -0.11 0.00 -0.04 0.00 0.00 33.50 30.97 3kpr n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 3kpr s THR 73 N 1.20 1.65 -1.28 0.52 -4.23 -1.26 -1.78 115.64 110.46 3kpr s THR 73 Ca 0.76 -2.00 0.24 0.00 -1.18 0.00 0.00 61.69 59.51 3kpr s THR 73 Cb -0.53 -1.85 0.34 0.00 1.34 0.00 0.00 72.50 71.80 3kpr s THR 73 CO 0.33 -0.47 1.78 1.21 -0.54 0.00 0.00 174.62 176.93 3kpr n GLU 74 N 0.06 0.22 0.01 3.99 4.07 -1.26 -3.39 120.64 124.34 3kpr n GLU 74 Ca -0.11 0.07 -0.22 0.00 -0.06 0.00 0.00 57.16 56.84 3kpr n GLU 74 Cb 0.58 -1.50 -0.14 0.00 -0.06 0.00 0.00 31.44 30.33 3kpr n GLU 74 CO 0.00 0.00 0.00 0.87 -0.06 0.00 0.00 177.13 177.94 3kpr h LYS 75 N 0.00 0.28 -5.81 5.31 1.79 -2.00 -3.49 116.57 112.65 3kpr h LYS 75 Ca 0.00 -0.47 -0.64 0.00 -2.18 0.00 0.00 60.65 57.36 3kpr h LYS 75 Cb 0.29 0.18 -0.05 0.00 -1.58 0.00 0.00 32.23 31.06 3kpr h LYS 75 CO 0.00 1.23 -0.48 -0.51 -1.08 0.00 0.00 179.45 178.60 3kpr s ASP 76 N -7.08 6.38 -0.06 0.86 1.01 -1.22 -5.09 116.67 111.47 3kpr s ASP 76 Ca -0.21 0.37 -0.03 0.00 0.71 0.00 0.00 52.55 53.38 3kpr s ASP 76 Cb 0.06 -2.01 -0.04 0.00 1.01 0.00 0.00 42.92 41.94 3kpr s ASP 76 CO 0.77 0.26 0.10 -1.61 0.21 0.00 0.00 175.17 174.91 3kpr s GLU 77 N -1.91 3.23 0.05 8.23 2.02 -1.26 -4.72 118.70 124.34 3kpr s GLU 77 Ca 0.27 -0.32 0.08 0.00 0.02 0.00 0.00 54.97 55.02 3kpr s GLU 77 Cb -0.13 -2.99 -0.03 0.00 0.10 0.00 0.00 34.13 31.08 3kpr s GLU 77 CO 0.18 0.71 -0.22 0.71 0.02 0.00 0.00 175.26 176.66 3kpr s TYR 78 N -1.09 1.93 0.24 1.61 2.02 -1.26 -0.99 117.35 119.81 3kpr s TYR 78 Ca 0.19 -0.39 -0.15 0.00 -0.37 0.00 0.00 57.07 56.35 3kpr s TYR 78 Cb -0.12 -1.14 0.01 0.00 -0.40 0.00 0.00 41.96 40.31 3kpr s TYR 78 CO 0.09 0.12 0.53 0.00 -1.57 0.00 0.00 175.55 174.71 3kpr s ALA 79 N -0.84 -0.55 -0.22 3.71 0.00 -0.93 -0.05 121.76 122.87 3kpr s ALA 79 Ca 0.08 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.39 3kpr s ALA 79 Cb -0.09 0.98 0.06 0.00 0.00 0.00 0.00 23.12 24.06 3kpr s ALA 79 CO 0.02 -0.88 -0.04 0.00 0.00 0.00 0.00 175.76 174.86 3kpr s ARG 81 N 1.48 4.26 -0.10 0.00 3.52 0.09 -2.84 118.95 125.37 3kpr s ARG 81 Ca -0.05 0.81 0.01 0.00 -0.13 0.00 0.00 55.73 56.38 3kpr s ARG 81 Cb -0.18 -3.57 0.02 0.00 -1.56 0.00 0.00 34.95 29.66 3kpr s ARG 81 CO -0.07 -0.27 -0.11 0.08 -0.81 0.00 0.00 175.30 174.13 3kpr s VAL 82 N 1.97 1.18 0.01 7.11 1.01 -0.60 -1.37 120.40 129.71 3kpr s VAL 82 Ca 0.33 -0.44 0.07 0.00 0.00 0.00 0.00 61.98 61.95 3kpr s VAL 82 Cb -0.16 -1.13 -0.02 0.00 0.00 0.00 0.00 36.38 35.07 3kpr s VAL 82 CO 0.12 0.38 -0.22 0.21 0.00 0.00 0.00 175.10 175.58 3kpr s ASN 83 N 1.20 2.64 0.19 3.32 2.47 -0.55 -0.97 114.94 123.23 3kpr s ASN 83 Ca -0.04 -0.47 -0.10 0.00 0.42 0.00 0.00 52.86 52.67 3kpr s ASN 83 Cb -0.14 -0.26 -0.01 0.00 -1.45 0.00 0.00 41.25 39.39 3kpr s ASN 83 CO -0.03 0.23 0.33 -2.28 -3.72 0.00 0.00 177.10 171.63 3kpr s HIS 84 N -0.66 0.40 0.27 0.43 5.65 -1.26 -2.23 115.29 117.89 3kpr s HIS 84 Ca 0.09 -0.75 0.20 0.00 0.25 0.00 0.00 55.06 54.85 3kpr s HIS 84 Cb -0.09 -0.01 0.93 0.00 -1.18 0.00 0.00 32.58 32.23 3kpr s HIS 84 CO 0.01 -0.78 1.85 -0.24 -0.65 0.00 0.00 174.74 174.93 3kpr h VAL 85 N 2.46 0.83 0.00 0.89 3.04 -1.95 -2.56 116.25 118.96 3kpr h VAL 85 Ca -0.31 -1.15 0.00 0.00 -1.01 0.00 0.00 66.70 64.23 3kpr h VAL 85 Cb 1.24 1.70 0.00 0.00 -2.01 0.00 0.00 31.29 32.22 3kpr h VAL 85 CO 0.45 0.28 0.00 0.35 -1.01 0.00 0.00 177.57 177.64 3kpr n THR 86 N -3.66 0.69 -4.51 3.17 -2.24 -1.26 -4.68 114.28 101.79 3kpr n THR 86 Ca -0.01 0.02 -0.33 0.00 -2.27 0.00 0.00 64.05 61.46 3kpr n THR 86 Cb 0.40 -0.88 -0.13 0.00 -2.10 0.00 0.00 70.33 67.62 3kpr n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kpr s LEU 87 N -4.24 2.94 0.42 3.22 1.43 -0.97 -4.95 118.68 116.53 3kpr s LEU 87 Ca 0.08 -0.26 0.23 0.00 -1.03 0.00 0.00 54.13 53.14 3kpr s LEU 87 Cb 0.11 -1.69 0.70 0.00 0.03 0.00 0.00 46.19 45.34 3kpr s LEU 87 CO 0.47 0.14 1.73 0.77 0.23 0.00 0.00 176.35 179.69 3kpr h SER 88 N 6.89 0.00 -5.07 2.29 4.64 -1.83 -3.41 113.55 117.06 3kpr h SER 88 Ca -0.30 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.87 3kpr h SER 88 Cb 1.20 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.10 3kpr h SER 88 CO 0.59 0.23 -0.69 0.00 -0.87 0.00 0.00 176.83 176.09 3kpr s GLN 89 N -3.44 0.42 0.46 4.77 -2.07 -1.26 -5.12 119.66 113.41 3kpr s GLN 89 Ca 0.02 -0.84 -0.25 0.00 -1.82 0.00 0.00 55.36 52.47 3kpr s GLN 89 Cb 0.09 0.14 -0.08 0.00 -1.09 0.00 0.00 33.01 32.07 3kpr s GLN 89 CO 0.66 -0.07 1.43 -2.30 -1.32 0.00 0.00 175.29 173.68 3kpr n PRO 90 N 1.04 2.21 -4.02 9.60 -0.02 -1.26 -4.88 135.00 137.67 3kpr n PRO 90 Ca -0.20 0.79 -0.35 0.00 -2.02 0.00 0.00 63.50 61.71 3kpr n PRO 90 Cb 0.57 -2.63 -0.08 0.00 -0.02 0.00 0.00 33.50 31.34 3kpr n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kpr s LYS 91 N -2.48 3.64 -0.27 -0.52 2.20 -0.14 -4.92 119.74 117.25 3kpr s LYS 91 Ca 0.62 -0.28 -0.03 0.00 -0.36 0.00 0.00 55.97 55.92 3kpr s LYS 91 Cb -0.45 -3.14 0.03 0.00 -1.51 0.00 0.00 37.83 32.76 3kpr s LYS 91 CO 0.57 0.51 -0.02 0.42 -0.36 0.00 0.00 175.35 176.47 3kpr s ILE 92 N -0.29 3.09 -0.26 5.43 1.01 -1.26 -1.56 121.20 127.35 3kpr s ILE 92 Ca 0.09 -1.05 -0.06 0.00 0.00 0.00 0.00 60.65 59.63 3kpr s ILE 92 Cb -0.12 -2.62 -0.01 0.00 0.01 0.00 0.00 42.46 39.72 3kpr s ILE 92 CO 0.01 0.11 0.05 -0.69 0.00 0.00 0.00 174.94 174.42 3kpr s VAL 93 N 1.34 3.92 0.37 2.92 1.01 -1.13 -4.96 120.40 123.86 3kpr s VAL 93 Ca -0.01 -0.48 -0.25 0.00 0.00 0.00 0.00 61.98 61.24 3kpr s VAL 93 Cb -0.17 -2.90 -0.09 0.00 0.00 0.00 0.00 36.38 33.21 3kpr s VAL 93 CO -0.02 0.25 1.08 -0.54 0.00 0.00 0.00 175.10 175.86 3kpr s LYS 94 N 1.53 4.25 -0.58 2.72 1.02 -1.26 -1.76 119.74 125.67 3kpr s LYS 94 Ca 0.05 1.62 -0.28 0.00 0.02 0.00 0.00 55.97 57.38 3kpr s LYS 94 Cb -0.16 -2.71 0.01 0.00 -0.52 0.00 0.00 37.83 34.46 3kpr s LYS 94 CO 0.01 -0.09 1.42 -0.46 -0.92 0.00 0.00 175.35 175.32 3kpr s TRP 95 N -1.51 2.26 -0.32 3.18 -0.00 0.92 -4.88 118.94 118.58 3kpr s TRP 95 Ca 0.55 0.45 -0.13 0.00 -0.00 0.00 0.00 56.10 56.96 3kpr s TRP 95 Cb -0.25 -4.40 -0.02 0.00 -0.00 0.00 0.00 33.47 28.79 3kpr s TRP 95 CO 0.32 -2.00 0.26 0.34 -0.00 0.00 0.00 176.95 175.88 3kpr s ASP 96 N 4.52 6.09 0.00 5.86 2.15 -1.26 -4.80 116.67 129.23 3kpr s ASP 96 Ca 0.52 -0.25 0.14 0.00 0.43 0.00 0.00 52.55 53.39 3kpr s ASP 96 Cb -0.11 -2.15 0.71 0.00 -0.30 0.00 0.00 42.92 41.07 3kpr s ASP 96 CO 0.24 -0.22 1.40 -2.11 -0.17 0.00 0.00 175.17 174.32 3kpr n ARG 97 N 5.17 0.18 -0.03 4.34 1.85 -1.26 -1.58 116.66 125.32 3kpr n ARG 97 Ca -0.12 0.16 0.13 0.00 -1.00 0.00 0.00 57.85 57.02 3kpr n ARG 97 Cb 0.50 -1.50 0.37 0.00 -1.05 0.00 0.00 32.46 30.79 3kpr n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kpr n ASP 98 N -1.31 2.03 0.00 2.89 8.00 -1.26 -4.92 116.55 121.98 3kpr n ASP 98 Ca 0.06 -1.70 0.00 0.00 0.71 0.00 0.00 54.79 53.87 3kpr n ASP 98 Cb 0.12 -0.04 0.00 0.00 -0.02 0.00 0.00 41.12 41.18 3kpr n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04