#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s7s s GLN 2 N 0.00 0.03 -0.08 6.28 0.74 -1.26 -4.34 119.66 121.03 1s7s s GLN 2 Ca 0.00 0.38 0.01 0.00 0.05 0.00 0.00 55.36 55.80 1s7s s GLN 2 Cb 0.00 -0.25 0.02 0.00 1.10 0.00 0.00 33.01 33.88 1s7s s GLN 2 CO 0.00 -0.22 -0.10 0.15 -0.55 0.00 0.00 175.29 174.58 1s7s s LYS 3 N 1.52 1.54 0.16 1.67 1.02 -0.07 -4.93 119.74 120.64 1s7s s LYS 3 Ca -0.05 -0.32 -0.30 0.00 0.02 0.00 0.00 55.97 55.32 1s7s s LYS 3 Cb -0.12 -1.42 -0.08 0.00 -0.52 0.00 0.00 37.83 35.69 1s7s s LYS 3 CO -0.05 -0.10 1.25 0.99 -0.92 0.00 0.00 175.35 176.52 1s7s s THR 4 N 1.10 3.52 0.37 2.17 2.01 -1.26 -2.17 115.64 121.38 1s7s s THR 4 Ca -0.07 1.21 -0.27 0.00 0.31 0.00 0.00 61.69 62.87 1s7s s THR 4 Cb -0.14 -3.77 -0.10 0.00 0.01 0.00 0.00 72.50 68.50 1s7s s THR 4 CO -0.01 0.16 1.33 -2.16 -0.69 0.00 0.00 174.62 173.25 1s7s s PRO 5 N 0.20 4.14 -0.20 4.92 0.04 -1.26 -4.56 135.00 138.28 1s7s s PRO 5 Ca 0.56 2.24 -0.12 0.00 0.04 0.00 0.00 61.00 63.73 1s7s s PRO 5 Cb -0.34 -2.91 -0.05 0.00 0.04 0.00 0.00 34.50 31.24 1s7s s PRO 5 CO 0.35 -0.38 0.21 -0.65 0.04 0.00 0.00 177.00 176.57 1s7s s GLN 6 N -2.04 4.17 -0.14 4.56 -1.52 0.66 -4.91 119.66 120.44 1s7s s GLN 6 Ca 0.53 -0.12 0.00 0.00 -1.95 0.00 0.00 55.36 53.83 1s7s s GLN 6 Cb -0.40 -3.47 -0.01 0.00 -0.22 0.00 0.00 33.01 28.91 1s7s s GLN 6 CO 0.53 0.17 -0.15 0.42 -0.25 0.00 0.00 175.29 176.01 1s7s s ILE 7 N 0.71 2.77 -0.06 1.08 1.01 -1.26 -0.59 121.20 124.85 1s7s s ILE 7 Ca 0.11 -0.75 0.02 0.00 0.00 0.00 0.00 60.65 60.03 1s7s s ILE 7 Cb -0.13 -2.16 0.02 0.00 0.01 0.00 0.00 42.46 40.20 1s7s s ILE 7 CO 0.02 0.52 -0.11 -1.10 0.00 0.00 0.00 174.94 174.28 1s7s s GLN 8 N 0.59 1.53 -0.09 2.79 -0.21 0.12 -4.96 119.66 119.43 1s7s s GLN 8 Ca -0.09 -0.35 0.03 0.00 0.02 0.00 0.00 55.36 54.97 1s7s s GLN 8 Cb -0.16 -1.30 0.01 0.00 1.00 0.00 0.00 33.01 32.55 1s7s s GLN 8 CO 0.03 -0.00 -0.19 0.08 -2.12 0.00 0.00 175.29 173.09 1s7s s VAL 9 N 0.74 1.72 -0.12 1.09 1.01 -1.26 -0.16 120.40 123.43 1s7s s VAL 9 Ca -0.13 -0.81 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 1s7s s VAL 9 Cb -0.15 -1.51 0.12 0.00 0.00 0.00 0.00 36.38 34.83 1s7s s VAL 9 CO 0.03 0.48 0.94 -0.72 0.00 0.00 0.00 175.10 175.83 1s7s s TYR 10 N 0.54 -0.40 0.21 5.22 -0.85 -0.54 -4.69 117.35 116.85 1s7s s TYR 10 Ca -0.16 0.61 -0.01 0.00 -0.52 0.00 0.00 57.07 56.99 1s7s s TYR 10 Cb -0.17 0.46 -0.04 0.00 0.38 0.00 0.00 41.96 42.59 1s7s s TYR 10 CO 0.06 -0.41 0.41 -1.54 -1.52 0.00 0.00 175.55 172.54 1s7s s SER 11 N -1.39 6.39 0.12 -0.18 1.04 -1.26 -0.79 113.70 117.63 1s7s s SER 11 Ca -0.02 0.43 -0.16 0.00 0.48 0.00 0.00 55.95 56.68 1s7s s SER 11 Cb -0.00 -2.02 -0.02 0.00 0.10 0.00 0.00 66.02 64.08 1s7s s SER 11 CO 0.01 -0.06 1.62 -0.09 0.98 0.00 0.00 173.24 175.70 1s7s h ARG 12 N 1.95 0.62 -6.59 4.02 9.65 -1.22 -3.44 114.38 119.36 1s7s h ARG 12 Ca -0.48 -0.15 -0.66 0.00 -1.10 0.00 0.00 59.98 57.59 1s7s h ARG 12 Cb 1.19 -0.08 -0.16 0.00 -1.39 0.00 0.00 29.97 29.53 1s7s h ARG 12 CO 0.68 0.65 -0.75 -1.01 2.80 0.00 0.00 179.97 182.33 1s7s s HIS 13 N -5.29 2.67 0.18 2.20 3.76 -1.26 -5.03 115.29 112.53 1s7s s HIS 13 Ca -0.13 -0.19 -0.33 0.00 -0.15 0.00 0.00 55.06 54.26 1s7s s HIS 13 Cb 0.10 -1.39 -0.15 0.00 1.11 0.00 0.00 32.58 32.25 1s7s s HIS 13 CO 0.77 0.42 1.34 -2.30 -0.85 0.00 0.00 174.74 174.12 1s7s n PRO 14 N 0.66 1.64 -2.47 8.40 -0.02 -1.26 -4.86 135.00 137.10 1s7s n PRO 14 Ca -0.14 0.59 -0.40 0.00 -2.02 0.00 0.00 63.50 61.53 1s7s n PRO 14 Cb 0.53 -2.20 -0.04 0.00 -0.02 0.00 0.00 33.50 31.76 1s7s n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1s7s s PRO 15 N -0.09 4.53 -0.04 0.52 0.04 -1.26 -5.03 135.00 133.68 1s7s s PRO 15 Ca 0.74 1.77 0.00 0.00 0.04 0.00 0.00 61.00 63.55 1s7s s PRO 15 Cb -0.76 -3.07 0.02 0.00 0.04 0.00 0.00 34.50 30.74 1s7s s PRO 15 CO 0.48 0.13 -0.02 -1.21 0.04 0.00 0.00 177.00 176.42 1s7s s GLU 16 N -1.65 0.60 0.27 4.56 2.02 -1.26 -5.12 118.70 118.12 1s7s s GLU 16 Ca 0.47 -0.00 -0.31 0.00 0.02 0.00 0.00 54.97 55.15 1s7s s GLU 16 Cb -0.31 -0.74 -0.12 0.00 0.10 0.00 0.00 34.13 33.07 1s7s s GLU 16 CO 0.39 -0.14 1.62 0.09 0.02 0.00 0.00 175.26 177.24 1s7s n ASN 17 N 4.28 3.83 0.00 -0.19 5.03 -1.26 -2.03 115.26 124.92 1s7s n ASN 17 Ca -0.22 1.13 0.00 0.00 0.87 0.00 0.00 54.58 56.36 1s7s n ASN 17 Cb 0.50 -1.58 0.00 0.00 -1.02 0.00 0.00 39.78 37.69 1s7s n ASN 17 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1s7s n GLY 18 N 2.58 1.25 3.52 7.41 0.00 0.98 -4.98 105.19 115.94 1s7s n GLY 18 Ca 0.10 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.78 1s7s n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7s s LYS 19 N -0.26 3.75 0.51 1.61 2.20 -0.86 -4.98 119.74 121.70 1s7s s LYS 19 Ca 0.00 -0.46 -0.23 0.00 -0.36 0.00 0.00 55.97 54.92 1s7s s LYS 19 Cb 0.00 -3.10 -0.06 0.00 -1.51 0.00 0.00 37.83 33.16 1s7s s LYS 19 CO 0.00 0.14 1.34 -2.30 -0.36 0.00 0.00 175.35 174.17 1s7s n PRO 20 N 3.90 1.80 -3.50 4.03 -0.02 -1.26 -4.10 135.00 135.84 1s7s n PRO 20 Ca -0.17 0.65 -0.08 0.00 -2.02 0.00 0.00 63.50 61.88 1s7s n PRO 20 Cb 0.52 -2.54 0.02 0.00 -0.02 0.00 0.00 33.50 31.48 1s7s n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1s7s n ASN 21 N -0.65 -2.00 -4.05 2.55 2.85 0.43 -4.98 115.26 109.40 1s7s n ASN 21 Ca 0.09 -2.45 -0.26 0.00 -0.11 0.00 0.00 54.58 51.85 1s7s n ASN 21 Cb 0.43 3.35 -0.17 0.00 1.24 0.00 0.00 39.78 44.64 1s7s n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1s7s s ILE 22 N -2.24 1.27 -0.12 -1.44 1.01 -1.26 -1.14 121.20 117.28 1s7s s ILE 22 Ca 0.15 -0.56 -0.09 0.00 0.00 0.00 0.00 60.65 60.15 1s7s s ILE 22 Cb -0.04 -1.14 -0.04 0.00 0.01 0.00 0.00 42.46 41.24 1s7s s ILE 22 CO 0.11 0.38 0.18 -0.22 0.00 0.00 0.00 174.94 175.40 1s7s s LEU 23 N 0.61 4.36 0.00 2.97 2.96 0.07 -0.56 118.68 129.09 1s7s s LEU 23 Ca -0.15 0.50 0.06 0.00 -0.22 0.00 0.00 54.13 54.32 1s7s s LEU 23 Cb -0.16 -2.16 -0.02 0.00 0.50 0.00 0.00 46.19 44.35 1s7s s LEU 23 CO 0.04 0.34 -0.17 0.20 -1.32 0.00 0.00 176.35 175.44 1s7s s ASN 24 N -0.73 2.05 -0.25 3.68 0.01 0.03 -1.18 114.94 118.54 1s7s s ASN 24 Ca 0.15 -0.37 -0.01 0.00 -0.71 0.00 0.00 52.86 51.93 1s7s s ASN 24 Cb -0.13 -0.21 0.07 0.00 0.41 0.00 0.00 41.25 41.40 1s7s s ASN 24 CO 0.04 0.18 0.03 0.00 -1.51 0.00 0.00 177.10 175.84 1s7s s TYR 26 N 1.59 3.30 -0.24 0.00 5.04 0.78 -0.88 117.35 126.94 1s7s s TYR 26 Ca 0.01 0.24 -0.03 0.00 -2.44 0.00 0.00 57.07 54.85 1s7s s TYR 26 Cb -0.18 -2.31 0.01 0.00 0.35 0.00 0.00 41.96 39.84 1s7s s TYR 26 CO -0.13 0.02 -0.05 0.08 -1.34 0.00 0.00 175.55 174.14 1s7s s VAL 27 N 1.19 3.09 0.22 3.14 1.01 -0.07 -0.70 120.40 128.28 1s7s s VAL 27 Ca 0.08 -0.83 0.03 0.00 0.00 0.00 0.00 61.98 61.26 1s7s s VAL 27 Cb -0.14 -2.52 -0.05 0.00 0.00 0.00 0.00 36.38 33.67 1s7s s VAL 27 CO 0.06 0.27 -0.00 0.42 0.00 0.00 0.00 175.10 175.84 1s7s s THR 28 N 1.39 0.96 -1.27 3.92 -4.23 0.25 -1.48 115.64 115.17 1s7s s THR 28 Ca 0.02 -2.02 -0.06 0.00 -1.18 0.00 0.00 61.69 58.45 1s7s s THR 28 Cb -0.16 -2.29 0.01 0.00 1.34 0.00 0.00 72.50 71.40 1s7s s THR 28 CO -0.04 -0.36 0.82 0.00 -0.54 0.00 0.00 174.62 174.50 1s7s n GLN 29 N -0.38 -5.84 -4.29 3.99 6.02 -0.21 -0.24 117.38 116.43 1s7s n GLN 29 Ca -0.05 0.76 -0.24 0.00 -0.01 0.00 0.00 57.00 57.46 1s7s n GLN 29 Cb 0.64 -5.46 -0.08 0.00 1.02 0.00 0.00 30.24 26.36 1s7s n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1s7s s PHE 30 N -3.20 2.67 -0.28 1.08 -0.71 -1.01 -4.25 117.98 112.28 1s7s s PHE 30 Ca 0.41 -0.22 -0.20 0.00 -1.04 0.00 0.00 56.93 55.88 1s7s s PHE 30 Cb -0.18 -1.23 0.11 0.00 -1.21 0.00 0.00 43.02 40.52 1s7s s PHE 30 CO 0.50 0.59 0.90 -1.58 -1.34 0.00 0.00 175.22 174.29 1s7s s HIS 31 N -2.11 -0.68 0.92 3.49 2.46 -0.92 -0.61 115.29 117.84 1s7s s HIS 31 Ca 0.29 1.47 -0.15 0.00 0.47 0.00 0.00 55.06 57.15 1s7s s HIS 31 Cb -0.07 0.41 0.16 0.00 -0.13 0.00 0.00 32.58 32.95 1s7s s HIS 31 CO 0.18 -0.33 1.27 -1.25 -2.47 0.00 0.00 174.74 172.13 1s7s s PRO 32 N 0.95 1.01 0.43 2.88 0.04 -1.26 -0.89 135.00 138.15 1s7s s PRO 32 Ca -0.04 -0.21 0.24 0.00 0.04 0.00 0.00 61.00 61.02 1s7s s PRO 32 Cb -0.05 -1.87 0.76 0.00 0.04 0.00 0.00 34.50 33.39 1s7s s PRO 32 CO -0.11 -2.20 1.76 -1.00 0.04 0.00 0.00 177.00 175.48 1s7s h PRO 33 N -1.49 0.00 -6.54 0.56 0.13 -1.99 -3.44 132.00 119.23 1s7s h PRO 33 Ca -0.45 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.15 1s7s h PRO 33 Cb 1.27 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.44 1s7s h PRO 33 CO 0.47 0.19 1.02 -1.58 -0.23 0.00 0.00 178.00 177.88 1s7s s HIS 34 N -3.47 2.52 -0.07 1.56 2.46 -1.26 -4.96 115.29 112.07 1s7s s HIS 34 Ca 0.02 0.25 -0.27 0.00 0.47 0.00 0.00 55.06 55.53 1s7s s HIS 34 Cb 0.09 -4.07 0.06 0.00 -0.13 0.00 0.00 32.58 28.53 1s7s s HIS 34 CO 0.64 -4.24 0.62 -1.50 -2.47 0.00 0.00 174.74 167.79 1s7s s ILE 35 N 2.16 0.01 -0.13 0.89 2.07 -1.26 -4.59 121.20 120.35 1s7s s ILE 35 Ca 0.76 -0.07 0.01 0.00 -1.41 0.00 0.00 60.65 59.94 1s7s s ILE 35 Cb -0.45 -0.92 -0.00 0.00 0.13 0.00 0.00 42.46 41.22 1s7s s ILE 35 CO 0.34 -0.04 -0.18 -0.70 -1.91 0.00 0.00 174.94 172.45 1s7s s GLU 36 N -0.97 3.19 -0.15 3.50 2.12 -0.43 -5.00 118.70 120.96 1s7s s GLU 36 Ca -0.10 -0.78 -0.00 0.00 0.36 0.00 0.00 54.97 54.45 1s7s s GLU 36 Cb -0.02 -2.52 0.04 0.00 0.26 0.00 0.00 34.13 31.89 1s7s s GLU 36 CO 0.08 0.10 -0.06 0.42 -0.54 0.00 0.00 175.26 175.26 1s7s s ILE 37 N 0.58 1.09 -0.07 -3.70 1.01 -1.26 -1.19 121.20 117.65 1s7s s ILE 37 Ca -0.10 -0.52 0.04 0.00 0.00 0.00 0.00 60.65 60.07 1s7s s ILE 37 Cb -0.16 -1.21 -0.00 0.00 0.01 0.00 0.00 42.46 41.09 1s7s s ILE 37 CO 0.03 0.21 -0.21 -1.10 0.00 0.00 0.00 174.94 173.87 1s7s s GLN 38 N 1.66 2.48 0.01 2.79 -0.21 -0.08 -4.99 119.66 121.31 1s7s s GLN 38 Ca 0.02 -0.77 -0.09 0.00 0.02 0.00 0.00 55.36 54.55 1s7s s GLN 38 Cb -0.14 -1.99 -0.05 0.00 1.00 0.00 0.00 33.01 31.82 1s7s s GLN 38 CO -0.08 0.23 0.30 -1.64 -2.12 0.00 0.00 175.29 171.98 1s7s s MET 39 N 0.18 3.65 -0.03 2.91 -1.94 -1.26 -0.02 119.30 122.79 1s7s s MET 39 Ca -0.11 0.04 0.03 0.00 -1.71 0.00 0.00 55.69 53.94 1s7s s MET 39 Cb -0.15 -3.10 0.00 0.00 2.01 0.00 0.00 34.83 33.59 1s7s s MET 39 CO 0.05 0.65 -0.11 -0.51 -0.01 0.00 0.00 175.02 175.09 1s7s s LEU 40 N -1.59 1.84 -0.22 -0.03 1.43 0.41 -0.76 118.68 119.76 1s7s s LEU 40 Ca 0.26 -0.23 0.00 0.00 -1.03 0.00 0.00 54.13 53.14 1s7s s LEU 40 Cb -0.14 -0.66 0.03 0.00 0.03 0.00 0.00 46.19 45.45 1s7s s LEU 40 CO 0.15 0.10 -0.13 -0.75 0.23 0.00 0.00 176.35 175.94 1s7s s LYS 41 N 0.10 2.80 -1.49 1.70 2.20 -0.14 -1.20 119.74 123.72 1s7s s LYS 41 Ca -0.02 -0.98 -0.09 0.00 -0.36 0.00 0.00 55.97 54.52 1s7s s LYS 41 Cb -0.09 -2.79 0.06 0.00 -1.51 0.00 0.00 37.83 33.51 1s7s s LYS 41 CO 0.01 -0.34 0.82 0.09 -0.36 0.00 0.00 175.35 175.56 1s7s n ASN 42 N 4.60 -3.15 0.00 1.43 3.02 0.56 -1.21 115.26 120.52 1s7s n ASN 42 Ca -0.18 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.52 1s7s n ASN 42 Cb 0.47 -3.67 0.00 0.00 -0.61 0.00 0.00 39.78 35.97 1s7s n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7s n GLY 43 N -1.67 1.91 3.49 7.41 0.00 -1.26 -5.02 105.19 110.06 1s7s n GLY 43 Ca -0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 1s7s n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7s s LYS 44 N -0.06 3.13 0.16 1.61 2.20 -0.35 -5.04 119.74 121.39 1s7s s LYS 44 Ca 0.00 -0.60 -0.34 0.00 -0.36 0.00 0.00 55.97 54.68 1s7s s LYS 44 Cb 0.00 -2.66 -0.16 0.00 -1.51 0.00 0.00 37.83 33.51 1s7s s LYS 44 CO 0.00 0.43 1.24 1.17 -0.36 0.00 0.00 175.35 177.83 1s7s n LYS 45 N 2.93 1.26 -3.04 4.03 4.81 -1.26 -0.97 118.16 125.92 1s7s n LYS 45 Ca -0.18 0.45 -0.41 0.00 -0.87 0.00 0.00 58.31 57.31 1s7s n LYS 45 Cb 0.53 -2.01 -0.05 0.00 0.02 0.00 0.00 35.03 33.52 1s7s n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1s7s s ILE 46 N 0.02 4.97 0.11 3.15 1.01 0.06 -4.80 121.20 125.72 1s7s s ILE 46 Ca 0.76 1.33 -0.13 0.00 0.00 0.00 0.00 60.65 62.60 1s7s s ILE 46 Cb -0.85 -4.01 -0.11 0.00 0.01 0.00 0.00 42.46 37.50 1s7s s ILE 46 CO 0.50 0.07 1.37 1.55 0.00 0.00 0.00 174.94 178.44 1s7s h PRO 47 N 7.47 0.80 -1.02 2.79 0.13 -1.92 -3.37 132.00 136.87 1s7s h PRO 47 Ca -0.30 -0.53 -0.51 0.00 -0.87 0.00 0.00 66.00 63.79 1s7s h PRO 47 Cb 1.14 0.07 -0.28 0.00 0.13 0.00 0.00 31.00 32.06 1s7s h PRO 47 CO 0.80 1.15 0.65 0.36 -0.23 0.00 0.00 178.00 180.73 1s7s n LYS 48 N -4.07 2.24 -1.77 0.86 2.85 -1.26 -4.97 118.16 112.04 1s7s n LYS 48 Ca -0.05 -2.81 -0.42 0.00 -1.05 0.00 0.00 58.31 53.98 1s7s n LYS 48 Cb 0.62 -2.10 -0.03 0.00 -0.65 0.00 0.00 35.03 32.86 1s7s n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 1s7s s VAL 49 N -3.35 2.46 -0.02 0.58 1.01 -1.26 -4.96 120.40 114.86 1s7s s VAL 49 Ca 0.54 0.14 -0.21 0.00 0.00 0.00 0.00 61.98 62.44 1s7s s VAL 49 Cb 0.44 -3.09 -0.05 0.00 0.00 0.00 0.00 36.38 33.69 1s7s s VAL 49 CO 0.07 0.00 0.62 -1.61 0.00 0.00 0.00 175.10 174.19 1s7s s GLU 50 N 2.12 4.36 -0.17 2.72 2.02 -0.03 -4.89 118.70 124.84 1s7s s GLU 50 Ca 0.77 0.77 -0.08 0.00 0.02 0.00 0.00 54.97 56.45 1s7s s GLU 50 Cb -0.46 -3.37 -0.05 0.00 0.10 0.00 0.00 34.13 30.35 1s7s s GLU 50 CO 0.34 0.28 0.12 -1.64 0.02 0.00 0.00 175.26 174.38 1s7s s MET 51 N 0.09 3.89 0.31 1.61 -1.94 -1.26 -0.77 119.30 121.23 1s7s s MET 51 Ca 0.33 -0.21 -0.12 0.00 -1.71 0.00 0.00 55.69 53.97 1s7s s MET 51 Cb -0.18 -3.30 0.02 0.00 2.01 0.00 0.00 34.83 33.37 1s7s s MET 51 CO 0.17 0.46 0.59 -1.54 -0.01 0.00 0.00 175.02 174.69 1s7s s SER 52 N -0.11 0.15 -1.47 3.03 1.04 0.49 -4.98 113.70 111.85 1s7s s SER 52 Ca 0.10 -1.07 -0.11 0.00 0.48 0.00 0.00 55.95 55.35 1s7s s SER 52 Cb -0.11 0.69 0.06 0.00 0.10 0.00 0.00 66.02 66.75 1s7s s SER 52 CO 0.00 -1.35 0.93 0.47 0.98 0.00 0.00 173.24 174.28 1s7s n ASP 53 N -0.90 -5.27 -4.72 7.02 9.92 -1.26 -0.56 116.55 120.79 1s7s n ASP 53 Ca -0.03 -0.61 -0.42 0.00 -0.53 0.00 0.00 54.79 53.20 1s7s n ASP 53 Cb 0.61 -4.21 -0.03 0.00 -0.64 0.00 0.00 41.12 36.85 1s7s n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1s7s s MET 54 N -6.37 4.34 0.32 -1.24 1.75 -1.26 -4.17 119.30 112.68 1s7s s MET 54 Ca 0.57 2.02 -0.09 0.00 -1.25 0.00 0.00 55.69 56.94 1s7s s MET 54 Cb -0.28 -3.26 0.01 0.00 2.84 0.00 0.00 34.83 34.14 1s7s s MET 54 CO 0.71 -0.40 0.55 -1.54 -0.65 0.00 0.00 175.02 173.69 1s7s s SER 55 N 1.08 0.39 0.09 1.11 1.04 -0.37 -4.99 113.70 112.04 1s7s s SER 55 Ca 0.63 -1.23 0.07 0.00 0.48 0.00 0.00 55.95 55.90 1s7s s SER 55 Cb -0.35 0.69 -0.03 0.00 0.10 0.00 0.00 66.02 66.42 1s7s s SER 55 CO 0.30 -1.34 -0.18 -0.36 0.98 0.00 0.00 173.24 172.64 1s7s s PHE 56 N -3.19 1.50 0.75 5.02 0.08 -1.26 -1.18 117.98 119.70 1s7s s PHE 56 Ca 0.24 -0.44 -0.07 0.00 0.12 0.00 0.00 56.93 56.79 1s7s s PHE 56 Cb -0.02 -0.83 0.16 0.00 -0.57 0.00 0.00 43.02 41.76 1s7s s PHE 56 CO 0.15 0.13 1.02 -1.13 -0.10 0.00 0.00 175.22 175.29 1s7s n SER 57 N 1.19 0.72 0.03 1.36 3.41 -0.61 -4.92 113.62 114.80 1s7s n SER 57 Ca -0.20 -1.76 0.03 0.00 -0.26 0.00 0.00 58.87 56.67 1s7s n SER 57 Cb 0.54 -0.72 0.39 0.00 -0.26 0.00 0.00 64.21 64.15 1s7s n SER 57 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1s7s h LYS 58 N 0.00 0.47 -0.27 4.33 3.64 -2.02 -1.38 116.57 121.35 1s7s h LYS 58 Ca -0.33 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 1s7s h LYS 58 Cb 1.07 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 1s7s h LYS 58 CO 0.30 0.41 0.00 -0.40 -2.27 0.00 0.00 179.45 177.49 1s7s n ASP 59 N -4.39 1.03 0.00 4.20 5.75 -1.26 -4.90 116.55 116.98 1s7s n ASP 59 Ca 0.02 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.77 1s7s n ASP 59 Cb 0.15 -0.17 0.00 0.00 -1.03 0.00 0.00 41.12 40.07 1s7s n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1s7s n TRP 60 N -0.00 0.00 -2.13 2.11 7.02 -0.52 -5.02 117.44 118.90 1s7s n TRP 60 Ca 0.05 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.15 1s7s n TRP 60 Cb 0.18 -0.48 -0.01 0.00 -2.42 0.00 0.00 31.31 28.58 1s7s n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1s7s s SER 61 N -2.56 6.28 0.32 -0.99 1.04 -1.26 -4.66 113.70 111.87 1s7s s SER 61 Ca 0.00 2.53 -0.23 0.00 0.48 0.00 0.00 55.95 58.72 1s7s s SER 61 Cb 0.00 -2.63 -0.10 0.00 0.10 0.00 0.00 66.02 63.40 1s7s s SER 61 CO 0.00 -0.86 0.88 -0.36 0.98 0.00 0.00 173.24 173.88 1s7s s PHE 62 N -1.34 3.60 -0.00 5.02 0.40 0.22 -1.57 117.98 124.31 1s7s s PHE 62 Ca 0.59 1.63 0.04 0.00 -0.60 0.00 0.00 56.93 58.58 1s7s s PHE 62 Cb -0.35 -2.82 -0.01 0.00 0.51 0.00 0.00 43.02 40.35 1s7s s PHE 62 CO 0.44 0.18 -0.11 0.71 0.70 0.00 0.00 175.22 177.14 1s7s s TYR 63 N -1.71 1.01 -0.21 0.36 1.51 -0.33 -1.04 117.35 116.94 1s7s s TYR 63 Ca 0.51 -0.21 -0.24 0.00 -1.01 0.00 0.00 57.07 56.12 1s7s s TYR 63 Cb -0.16 -0.64 0.07 0.00 -0.11 0.00 0.00 41.96 41.11 1s7s s TYR 63 CO 0.21 -0.01 0.66 -1.50 -1.11 0.00 0.00 175.55 173.80 1s7s s ILE 64 N -0.33 0.00 -0.20 2.71 2.07 -0.55 -1.23 121.20 123.67 1s7s s ILE 64 Ca 0.04 -0.01 -0.07 0.00 -1.41 0.00 0.00 60.65 59.20 1s7s s ILE 64 Cb -0.05 -0.94 -0.04 0.00 0.13 0.00 0.00 42.46 41.57 1s7s s ILE 64 CO -0.00 -0.01 0.06 -0.22 -1.91 0.00 0.00 174.94 172.86 1s7s s LEU 65 N 0.06 3.66 -0.16 8.50 2.96 0.28 -0.90 118.68 133.08 1s7s s LEU 65 Ca -0.02 -0.03 -0.07 0.00 -0.22 0.00 0.00 54.13 53.79 1s7s s LEU 65 Cb -0.04 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.67 1s7s s LEU 65 CO 0.02 0.11 0.09 0.00 -1.32 0.00 0.00 176.35 175.25 1s7s s ALA 66 N 0.77 3.56 0.04 5.97 0.00 -0.06 -0.38 121.76 131.67 1s7s s ALA 66 Ca 0.03 -0.72 -0.14 0.00 0.00 0.00 0.00 51.96 51.14 1s7s s ALA 66 Cb -0.14 -1.93 0.02 0.00 0.00 0.00 0.00 23.12 21.07 1s7s s ALA 66 CO 0.02 0.32 0.31 -3.38 0.00 0.00 0.00 175.76 173.03 1s7s s HIS 67 N -0.09 -0.11 -0.07 0.00 -3.43 0.05 -0.03 115.29 111.61 1s7s s HIS 67 Ca 0.08 -0.02 -0.19 0.00 -0.80 0.00 0.00 55.06 54.14 1s7s s HIS 67 Cb -0.12 0.10 0.04 0.00 -1.43 0.00 0.00 32.58 31.17 1s7s s HIS 67 CO 0.01 -0.50 0.43 -0.08 -2.00 0.00 0.00 174.74 172.60 1s7s s THR 68 N -2.52 0.03 0.55 -5.38 -1.32 -0.33 -0.85 115.64 105.83 1s7s s THR 68 Ca -0.05 -0.23 -0.21 0.00 -1.21 0.00 0.00 61.69 59.99 1s7s s THR 68 Cb -0.01 -0.70 -0.05 0.00 -1.51 0.00 0.00 72.50 70.23 1s7s s THR 68 CO -0.03 -0.13 1.26 -1.61 -2.21 0.00 0.00 174.62 171.91 1s7s s GLU 69 N -0.81 3.15 -0.09 7.08 2.02 -1.26 -0.75 118.70 128.02 1s7s s GLU 69 Ca -0.09 1.99 -0.30 0.00 0.02 0.00 0.00 54.97 56.60 1s7s s GLU 69 Cb -0.03 -2.14 0.11 0.00 0.10 0.00 0.00 34.13 32.17 1s7s s GLU 69 CO 0.04 -1.11 0.94 -0.59 0.02 0.00 0.00 175.26 174.56 1s7s s PHE 70 N -1.45 -0.38 -0.32 1.61 -0.71 -0.29 -4.83 117.98 111.61 1s7s s PHE 70 Ca 0.73 0.50 0.03 0.00 -1.04 0.00 0.00 56.93 57.15 1s7s s PHE 70 Cb -0.35 0.48 0.09 0.00 -1.21 0.00 0.00 43.02 42.04 1s7s s PHE 70 CO 0.39 -0.43 0.03 0.99 -1.34 0.00 0.00 175.22 174.86 1s7s s THR 71 N -1.90 2.12 0.69 -4.49 2.01 -1.26 -0.42 115.64 112.38 1s7s s THR 71 Ca 0.00 -2.14 -0.17 0.00 0.31 0.00 0.00 61.69 59.69 1s7s s THR 71 Cb -0.01 -2.52 0.01 0.00 0.01 0.00 0.00 72.50 70.00 1s7s s THR 71 CO -0.02 -0.52 1.26 -0.81 -0.69 0.00 0.00 174.62 173.83 1s7s n PRO 72 N 4.34 0.86 -4.19 4.92 -0.04 -1.26 -4.73 135.00 134.90 1s7s n PRO 72 Ca 0.01 0.35 -0.11 0.00 -0.04 0.00 0.00 63.50 63.71 1s7s n PRO 72 Cb 0.42 -2.50 -0.10 0.00 -0.04 0.00 0.00 33.50 31.28 1s7s n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1s7s s THR 73 N -1.58 0.70 0.23 0.52 2.01 -1.26 -0.01 115.64 116.24 1s7s s THR 73 Ca 0.80 -1.95 -0.06 0.00 0.31 0.00 0.00 61.69 60.79 1s7s s THR 73 Cb -0.36 -1.78 0.15 0.00 0.01 0.00 0.00 72.50 70.52 1s7s s THR 73 CO 0.43 -0.79 1.78 -0.08 -0.69 0.00 0.00 174.62 175.27 1s7s h GLU 74 N 2.90 1.07 0.00 4.92 4.81 -1.97 -3.25 114.58 123.07 1s7s h GLU 74 Ca -0.36 -0.22 -0.05 0.00 -0.13 0.00 0.00 59.36 58.61 1s7s h GLU 74 Cb 1.17 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 30.39 1s7s h GLU 74 CO 0.64 0.91 -0.83 1.79 -0.73 0.00 0.00 179.01 180.79 1s7s h THR 75 N 1.03 0.19 -3.31 0.32 1.35 -2.02 -3.47 112.91 107.00 1s7s h THR 75 Ca 0.23 -1.33 -0.53 0.00 -0.55 0.00 0.00 66.41 64.23 1s7s h THR 75 Cb 0.28 1.80 0.05 0.00 -1.73 0.00 0.00 68.15 68.55 1s7s h THR 75 CO -0.01 0.11 0.75 -1.81 -0.25 0.00 0.00 175.52 174.31 1s7s s ASP 76 N -5.73 6.70 -0.10 5.36 1.01 -1.23 -5.02 116.67 117.66 1s7s s ASP 76 Ca 0.01 2.60 -0.00 0.00 0.71 0.00 0.00 52.55 55.87 1s7s s ASP 76 Cb 0.08 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.37 1s7s s ASP 76 CO 0.77 -0.68 -0.08 -0.89 0.21 0.00 0.00 175.17 174.50 1s7s s THR 77 N 0.17 3.58 0.08 -1.27 2.01 -1.26 -4.84 115.64 114.11 1s7s s THR 77 Ca 0.60 -0.50 0.09 0.00 0.31 0.00 0.00 61.69 62.18 1s7s s THR 77 Cb -0.41 -2.49 -0.03 0.00 0.01 0.00 0.00 72.50 69.58 1s7s s THR 77 CO 0.41 0.56 -0.23 -0.31 -0.69 0.00 0.00 174.62 174.36 1s7s s TYR 78 N -0.35 1.97 0.24 4.92 1.51 -1.26 -0.32 117.35 124.06 1s7s s TYR 78 Ca 0.05 -0.40 -0.13 0.00 -1.01 0.00 0.00 57.07 55.58 1s7s s TYR 78 Cb -0.12 -1.12 -0.00 0.00 -0.11 0.00 0.00 41.96 40.60 1s7s s TYR 78 CO 0.02 0.19 0.48 0.00 -1.11 0.00 0.00 175.55 175.13 1s7s s ALA 79 N -0.99 -0.31 -0.07 3.71 0.00 -0.34 -1.01 121.76 122.76 1s7s s ALA 79 Ca 0.09 -0.81 0.01 0.00 0.00 0.00 0.00 51.96 51.25 1s7s s ALA 79 Cb -0.10 1.03 0.02 0.00 0.00 0.00 0.00 23.12 24.08 1s7s s ALA 79 CO 0.04 -0.84 -0.08 0.00 0.00 0.00 0.00 175.76 174.88 1s7s s ARG 81 N 1.08 3.13 -0.07 0.00 3.52 0.97 -0.80 118.95 126.79 1s7s s ARG 81 Ca -0.08 -0.81 0.04 0.00 -0.13 0.00 0.00 55.73 54.75 1s7s s ARG 81 Cb -0.14 -2.48 0.00 0.00 -1.56 0.00 0.00 34.95 30.77 1s7s s ARG 81 CO -0.01 0.07 -0.19 0.08 -0.81 0.00 0.00 175.30 174.45 1s7s s VAL 82 N 0.64 1.60 -0.16 7.11 1.01 0.75 -0.90 120.40 130.45 1s7s s VAL 82 Ca -0.10 -0.77 -0.01 0.00 0.00 0.00 0.00 61.98 61.10 1s7s s VAL 82 Cb -0.16 -1.40 -0.01 0.00 0.00 0.00 0.00 36.38 34.82 1s7s s VAL 82 CO 0.02 0.46 -0.13 -0.75 0.00 0.00 0.00 175.10 174.70 1s7s s LYS 83 N 0.33 3.29 0.00 2.72 2.20 -0.34 -0.32 119.74 127.62 1s7s s LYS 83 Ca -0.12 -0.71 -0.18 0.00 -0.36 0.00 0.00 55.97 54.60 1s7s s LYS 83 Cb -0.15 -2.70 0.03 0.00 -1.51 0.00 0.00 37.83 33.50 1s7s s LYS 83 CO 0.05 0.02 0.39 -1.58 -0.36 0.00 0.00 175.35 173.87 1s7s s HIS 84 N 0.83 -0.26 0.63 4.03 2.46 -1.26 -1.32 115.29 120.40 1s7s s HIS 84 Ca -0.04 0.34 0.39 0.00 0.47 0.00 0.00 55.06 56.22 1s7s s HIS 84 Cb -0.15 0.17 2.20 0.00 -0.13 0.00 0.00 32.58 34.67 1s7s s HIS 84 CO 0.00 -0.48 2.32 -0.44 -2.47 0.00 0.00 174.74 173.67 1s7s h ASP 85 N 3.43 0.00 0.52 9.88 3.32 -1.93 -1.84 116.42 129.81 1s7s h ASP 85 Ca -0.30 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.75 1s7s h ASP 85 Cb 1.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1s7s h ASP 85 CO 0.42 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.40 1s7s n SER 86 N -3.35 0.00 -3.97 6.45 3.41 -1.26 -4.74 113.62 110.16 1s7s n SER 86 Ca -0.03 0.20 -0.20 0.00 -0.26 0.00 0.00 58.87 58.59 1s7s n SER 86 Cb 0.08 -0.38 -0.16 0.00 -0.26 0.00 0.00 64.21 63.50 1s7s n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1s7s s MET 87 N -2.75 0.86 0.36 4.33 -1.94 -0.69 -4.95 119.30 114.51 1s7s s MET 87 Ca 0.16 -0.24 0.12 0.00 -1.71 0.00 0.00 55.69 54.02 1s7s s MET 87 Cb 0.14 -0.82 0.68 0.00 2.01 0.00 0.00 34.83 36.84 1s7s s MET 87 CO 0.34 0.07 1.80 0.00 -0.01 0.00 0.00 175.02 177.22 1s7s h ALA 88 N 6.53 1.34 -3.82 3.03 0.00 -1.85 -3.43 119.26 121.06 1s7s h ALA 88 Ca -0.34 -0.36 -0.52 0.00 0.00 0.00 0.00 54.91 53.69 1s7s h ALA 88 Cb 1.17 -0.06 -0.24 0.00 0.00 0.00 0.00 17.79 18.65 1s7s h ALA 88 CO 0.49 0.49 -0.82 -1.21 0.00 0.00 0.00 179.25 178.20 1s7s s GLU 89 N -4.15 1.14 0.54 0.00 2.02 -1.26 -5.10 118.70 111.89 1s7s s GLU 89 Ca -0.03 -0.94 -0.21 0.00 0.02 0.00 0.00 54.97 53.81 1s7s s GLU 89 Cb 0.14 -1.25 -0.06 0.00 0.10 0.00 0.00 34.13 33.06 1s7s s GLU 89 CO 0.73 0.31 1.19 -2.30 0.02 0.00 0.00 175.26 175.21 1s7s n PRO 90 N 1.63 1.40 -4.55 0.39 -0.02 -1.26 -4.88 135.00 127.70 1s7s n PRO 90 Ca -0.18 0.52 -0.33 0.00 -2.02 0.00 0.00 63.50 61.48 1s7s n PRO 90 Cb 0.54 -2.37 -0.13 0.00 -0.02 0.00 0.00 33.50 31.52 1s7s n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1s7s s LYS 91 N -2.72 3.50 -0.14 -0.52 2.20 0.57 -4.90 119.74 117.74 1s7s s LYS 91 Ca 0.72 -0.58 -0.01 0.00 -0.36 0.00 0.00 55.97 55.74 1s7s s LYS 91 Cb -0.44 -2.79 -0.02 0.00 -1.51 0.00 0.00 37.83 33.07 1s7s s LYS 91 CO 0.50 0.27 -0.11 0.99 -0.36 0.00 0.00 175.35 176.63 1s7s s THR 92 N 0.26 3.18 -0.13 3.43 2.01 -1.26 -0.18 115.64 122.95 1s7s s THR 92 Ca -0.05 -0.61 -0.01 0.00 0.31 0.00 0.00 61.69 61.32 1s7s s THR 92 Cb -0.15 -2.35 -0.02 0.00 0.01 0.00 0.00 72.50 69.99 1s7s s THR 92 CO 0.04 0.52 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.71 1s7s s VAL 93 N 0.40 3.52 0.03 3.82 1.01 0.02 -4.95 120.40 124.24 1s7s s VAL 93 Ca -0.09 -0.51 -0.09 0.00 0.00 0.00 0.00 61.98 61.29 1s7s s VAL 93 Cb -0.16 -2.49 -0.05 0.00 0.00 0.00 0.00 36.38 33.68 1s7s s VAL 93 CO 0.05 0.53 0.33 -0.31 0.00 0.00 0.00 175.10 175.70 1s7s s TYR 94 N 0.09 3.60 0.01 5.22 1.51 -1.26 -0.36 117.35 126.16 1s7s s TYR 94 Ca -0.03 0.70 -0.30 0.00 -1.01 0.00 0.00 57.07 56.43 1s7s s TYR 94 Cb -0.14 -2.09 -0.06 0.00 -0.11 0.00 0.00 41.96 39.56 1s7s s TYR 94 CO 0.04 0.59 1.47 -0.46 -1.11 0.00 0.00 175.55 176.07 1s7s s TRP 95 N -1.30 2.71 -0.51 2.71 -0.00 -0.18 -4.87 118.94 117.50 1s7s s TRP 95 Ca 0.29 0.67 -0.04 0.00 -0.00 0.00 0.00 56.10 57.02 1s7s s TRP 95 Cb -0.14 -3.75 0.13 0.00 -0.00 0.00 0.00 33.47 29.72 1s7s s TRP 95 CO 0.16 -2.85 0.32 0.34 -0.00 0.00 0.00 176.95 174.93 1s7s s ASP 96 N 2.07 5.33 0.54 5.86 -1.08 -1.26 -4.75 116.67 123.39 1s7s s ASP 96 Ca 0.67 -2.35 0.26 0.00 -0.52 0.00 0.00 52.55 50.60 1s7s s ASP 96 Cb -0.33 -1.87 1.42 0.00 -1.46 0.00 0.00 42.92 40.68 1s7s s ASP 96 CO 0.28 -0.49 2.00 0.03 0.52 0.00 0.00 175.17 177.51 1s7s h ARG 97 N 7.70 0.00 -0.09 4.34 3.08 -1.97 -2.04 114.38 125.40 1s7s h ARG 97 Ca -0.09 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.96 1s7s h ARG 97 Cb 1.01 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.06 1s7s h ARG 97 CO 0.72 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.37 1s7s n ASP 98 N -4.28 2.72 0.00 7.04 8.00 -1.26 -4.84 116.55 123.94 1s7s n ASP 98 Ca 0.08 -1.89 0.00 0.00 0.71 0.00 0.00 54.79 53.69 1s7s n ASP 98 Cb 0.57 -0.05 0.00 0.00 -0.02 0.00 0.00 41.12 41.62 1s7s n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61