#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n2r s GLN 2 N 0.00 0.78 -0.09 6.28 -0.21 -1.26 -4.72 119.66 120.44 1n2r s GLN 2 Ca 0.00 -0.75 0.01 0.00 0.02 0.00 0.00 55.36 54.64 1n2r s GLN 2 Cb 0.00 -0.73 0.02 0.00 1.00 0.00 0.00 33.01 33.29 1n2r s GLN 2 CO 0.00 0.17 -0.11 1.03 -2.12 0.00 0.00 175.29 174.26 1n2r s ARG 3 N -1.27 1.68 0.41 2.91 0.52 0.85 -4.95 118.95 119.10 1n2r s ARG 3 Ca -0.02 -0.37 -0.23 0.00 -0.52 0.00 0.00 55.73 54.59 1n2r s ARG 3 Cb -0.08 -1.50 -0.09 0.00 0.52 0.00 0.00 34.95 33.79 1n2r s ARG 3 CO 0.01 -0.08 1.04 -0.08 0.02 0.00 0.00 175.30 176.21 1n2r s THR 4 N 1.05 3.79 0.44 0.02 -1.32 -1.26 -1.38 115.64 116.97 1n2r s THR 4 Ca -0.07 1.33 -0.23 0.00 -1.21 0.00 0.00 61.69 61.50 1n2r s THR 4 Cb -0.15 -3.66 -0.08 0.00 -1.51 0.00 0.00 72.50 67.10 1n2r s THR 4 CO -0.01 -0.03 1.12 -2.16 -2.21 0.00 0.00 174.62 171.32 1n2r s PRO 5 N -2.60 3.91 0.13 7.08 0.04 -1.26 -4.36 135.00 137.94 1n2r s PRO 5 Ca 0.59 1.66 -0.11 0.00 0.04 0.00 0.00 61.00 63.18 1n2r s PRO 5 Cb -0.20 -2.44 -0.06 0.00 0.04 0.00 0.00 34.50 31.83 1n2r s PRO 5 CO 0.26 -0.40 0.47 0.15 0.04 0.00 0.00 177.00 177.52 1n2r s LYS 6 N -2.65 3.82 -0.05 4.56 1.02 0.89 -4.90 119.74 122.43 1n2r s LYS 6 Ca 0.62 0.26 0.02 0.00 0.02 0.00 0.00 55.97 56.89 1n2r s LYS 6 Cb -0.26 -2.91 0.02 0.00 -0.52 0.00 0.00 37.83 34.16 1n2r s LYS 6 CO 0.31 0.49 -0.08 0.42 -0.92 0.00 0.00 175.35 175.57 1n2r s ILE 7 N -1.51 0.78 -0.05 2.17 1.01 -1.26 -1.82 121.20 120.51 1n2r s ILE 7 Ca 0.37 -0.28 0.01 0.00 0.00 0.00 0.00 60.65 60.76 1n2r s ILE 7 Cb -0.14 -0.74 0.02 0.00 0.01 0.00 0.00 42.46 41.61 1n2r s ILE 7 CO 0.19 0.27 -0.07 -1.10 0.00 0.00 0.00 174.94 174.24 1n2r s GLN 8 N 0.71 1.09 -0.14 2.79 -0.21 -0.68 -5.00 119.66 118.21 1n2r s GLN 8 Ca -0.12 -0.19 0.01 0.00 0.02 0.00 0.00 55.36 55.08 1n2r s GLN 8 Cb -0.14 -1.01 0.00 0.00 1.00 0.00 0.00 33.01 32.86 1n2r s GLN 8 CO 0.02 -0.06 -0.18 0.08 -2.12 0.00 0.00 175.29 173.03 1n2r s VAL 9 N 0.87 2.46 0.30 1.09 1.01 -1.26 -0.61 120.40 124.25 1n2r s VAL 9 Ca -0.12 -0.85 -0.19 0.00 0.00 0.00 0.00 61.98 60.82 1n2r s VAL 9 Cb -0.15 -2.01 0.05 0.00 0.00 0.00 0.00 36.38 34.27 1n2r s VAL 9 CO 0.01 0.53 0.84 -0.72 0.00 0.00 0.00 175.10 175.76 1n2r s TYR 10 N 0.72 0.01 0.18 5.22 1.13 -0.57 -4.56 117.35 119.48 1n2r s TYR 10 Ca -0.08 -0.54 0.05 0.00 -1.41 0.00 0.00 57.07 55.10 1n2r s TYR 10 Cb -0.16 0.76 -0.04 0.00 -1.10 0.00 0.00 41.96 41.43 1n2r s TYR 10 CO 0.01 -1.28 0.13 -1.54 -2.51 0.00 0.00 175.55 170.36 1n2r s SER 11 N -3.08 5.46 0.13 -0.18 1.04 -1.26 0.39 113.70 116.20 1n2r s SER 11 Ca 0.15 -0.17 -0.13 0.00 0.48 0.00 0.00 55.95 56.28 1n2r s SER 11 Cb -0.04 -1.40 -0.01 0.00 0.10 0.00 0.00 66.02 64.66 1n2r s SER 11 CO 0.08 0.06 1.56 -0.09 0.98 0.00 0.00 173.24 175.83 1n2r h ARG 12 N 2.32 0.80 -6.02 4.02 2.43 -1.66 -3.45 114.38 112.81 1n2r h ARG 12 Ca -0.48 -0.28 -0.60 0.00 -0.81 0.00 0.00 59.98 57.81 1n2r h ARG 12 Cb 1.21 -0.06 -0.12 0.00 -0.42 0.00 0.00 29.97 30.58 1n2r h ARG 12 CO 0.62 0.90 -0.65 -1.01 -1.51 0.00 0.00 179.97 178.32 1n2r s HIS 13 N -4.88 2.48 0.33 2.20 3.76 -1.26 -5.04 115.29 112.87 1n2r s HIS 13 Ca -0.12 -0.43 -0.29 0.00 -0.15 0.00 0.00 55.06 54.06 1n2r s HIS 13 Cb 0.11 -1.39 -0.12 0.00 1.11 0.00 0.00 32.58 32.29 1n2r s HIS 13 CO 0.82 0.54 1.44 -2.30 -0.85 0.00 0.00 174.74 174.39 1n2r n PRO 14 N -0.87 2.42 -1.87 8.40 -0.02 -1.26 -4.90 135.00 136.91 1n2r n PRO 14 Ca -0.05 0.85 -0.41 0.00 -2.02 0.00 0.00 63.50 61.88 1n2r n PRO 14 Cb 0.62 -2.54 -0.00 0.00 -0.02 0.00 0.00 33.50 31.56 1n2r n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1n2r s ALA 15 N -0.68 3.50 -0.29 3.55 0.00 -1.26 -5.01 121.76 121.56 1n2r s ALA 15 Ca 0.59 1.49 0.04 0.00 0.00 0.00 0.00 51.96 54.07 1n2r s ALA 15 Cb -0.53 -3.58 0.20 0.00 0.00 0.00 0.00 23.12 19.21 1n2r s ALA 15 CO 0.58 -0.99 0.62 -2.00 0.00 0.00 0.00 175.76 173.96 1n2r s GLU 16 N -2.10 0.54 0.15 0.00 2.12 -1.26 -5.13 118.70 113.02 1n2r s GLU 16 Ca 0.53 0.61 -0.32 0.00 0.36 0.00 0.00 54.97 56.15 1n2r s GLU 16 Cb -0.44 0.30 -0.17 0.00 0.26 0.00 0.00 34.13 34.07 1n2r s GLU 16 CO 0.60 -0.93 0.78 0.09 -0.54 0.00 0.00 175.26 175.26 1n2r n ASN 17 N 5.41 -0.45 0.00 -1.70 3.02 -1.26 -1.01 115.26 119.26 1n2r n ASN 17 Ca 0.04 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.73 1n2r n ASN 17 Cb 0.54 -0.99 0.00 0.00 -0.61 0.00 0.00 39.78 38.71 1n2r n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n2r n GLY 18 N 1.82 2.87 3.69 7.41 0.00 -0.46 -5.00 105.19 115.51 1n2r n GLY 18 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 1n2r n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n2r s LYS 19 N -0.20 4.15 0.43 1.61 2.20 -0.18 -4.98 119.74 122.78 1n2r s LYS 19 Ca 0.00 -0.09 -0.26 0.00 -0.36 0.00 0.00 55.97 55.26 1n2r s LYS 19 Cb 0.00 -3.49 -0.09 0.00 -1.51 0.00 0.00 37.83 32.73 1n2r s LYS 19 CO 0.00 0.12 1.41 0.45 -0.36 0.00 0.00 175.35 176.97 1n2r n SER 20 N 4.03 3.24 -0.62 1.43 2.88 -1.26 -4.25 113.62 119.07 1n2r n SER 20 Ca -0.13 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.55 1n2r n SER 20 Cb 0.52 -1.58 0.00 0.00 -0.75 0.00 0.00 64.21 62.40 1n2r n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1n2r n ASN 21 N 0.06 0.00 -3.98 -3.46 2.85 0.13 -4.98 115.26 105.88 1n2r n ASN 21 Ca 0.05 -0.62 -0.23 0.00 -0.11 0.00 0.00 54.58 53.66 1n2r n ASN 21 Cb 0.40 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.26 1n2r n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1n2r s PHE 22 N -4.17 1.24 -0.23 1.20 0.40 -1.26 -1.45 117.98 113.71 1n2r s PHE 22 Ca 0.00 -0.43 -0.14 0.00 -0.60 0.00 0.00 56.93 55.76 1n2r s PHE 22 Cb 0.00 -0.94 -0.04 0.00 0.51 0.00 0.00 43.02 42.54 1n2r s PHE 22 CO 0.00 -0.25 0.30 -1.17 0.70 0.00 0.00 175.22 174.80 1n2r s LEU 23 N 0.73 4.12 0.04 -0.37 2.96 0.13 -1.53 118.68 124.77 1n2r s LEU 23 Ca -0.14 0.32 0.07 0.00 -0.22 0.00 0.00 54.13 54.16 1n2r s LEU 23 Cb -0.15 -2.34 -0.03 0.00 0.50 0.00 0.00 46.19 44.17 1n2r s LEU 23 CO 0.03 -0.03 -0.16 0.20 -1.32 0.00 0.00 176.35 175.07 1n2r s ASN 24 N 1.14 3.98 -0.21 3.68 0.01 0.16 -1.75 114.94 121.94 1n2r s ASN 24 Ca 0.14 -0.39 -0.02 0.00 -0.71 0.00 0.00 52.86 51.88 1n2r s ASN 24 Cb -0.14 -0.70 0.06 0.00 0.41 0.00 0.00 41.25 40.88 1n2r s ASN 24 CO 0.07 0.25 0.02 0.00 -1.51 0.00 0.00 177.10 175.93 1n2r s TYR 26 N 1.73 3.20 -0.12 0.00 5.04 0.22 -0.86 117.35 126.57 1n2r s TYR 26 Ca -0.01 -0.13 -0.01 0.00 -2.44 0.00 0.00 57.07 54.48 1n2r s TYR 26 Cb -0.17 -2.38 -0.02 0.00 0.35 0.00 0.00 41.96 39.73 1n2r s TYR 26 CO -0.09 -0.28 -0.09 0.14 -1.34 0.00 0.00 175.55 173.89 1n2r s VAL 27 N 1.71 3.49 0.25 3.14 -7.23 -0.43 -1.69 120.40 119.63 1n2r s VAL 27 Ca 0.06 -0.52 -0.12 0.00 -1.81 0.00 0.00 61.98 59.60 1n2r s VAL 27 Cb -0.16 -2.47 -0.01 0.00 0.56 0.00 0.00 36.38 34.30 1n2r s VAL 27 CO 0.09 0.54 0.46 -0.94 -0.31 0.00 0.00 175.10 174.94 1n2r s SER 28 N 0.01 -0.02 -1.50 4.85 1.04 -0.76 -0.70 113.70 116.62 1n2r s SER 28 Ca -0.02 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.42 1n2r s SER 28 Cb -0.14 0.58 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1n2r s SER 28 CO 0.03 -1.14 0.00 0.61 0.98 0.00 0.00 173.24 173.72 1n2r n GLY 29 N -0.39 1.37 3.84 7.32 0.00 -0.46 -0.08 105.19 116.80 1n2r n GLY 29 Ca -0.01 -0.35 -0.22 0.00 0.00 0.00 0.00 46.02 45.44 1n2r n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1n2r s PHE 30 N -2.54 3.16 -0.29 1.61 -0.12 -1.19 -4.45 117.98 114.16 1n2r s PHE 30 Ca 0.00 -0.10 -0.17 0.00 -0.05 0.00 0.00 56.93 56.61 1n2r s PHE 30 Cb 0.00 -1.43 0.13 0.00 -0.63 0.00 0.00 43.02 41.10 1n2r s PHE 30 CO 0.00 0.51 0.94 -1.58 -0.05 0.00 0.00 175.22 175.04 1n2r s HIS 31 N -2.11 -0.63 1.33 3.49 2.46 -0.48 -0.87 115.29 118.46 1n2r s HIS 31 Ca 0.33 1.30 -0.22 0.00 0.47 0.00 0.00 55.06 56.94 1n2r s HIS 31 Cb -0.08 0.39 0.33 0.00 -0.13 0.00 0.00 32.58 33.09 1n2r s HIS 31 CO 0.25 -0.31 1.04 -1.25 -2.47 0.00 0.00 174.74 172.00 1n2r s PRO 32 N 1.25 -2.20 0.32 2.88 0.04 -1.26 -0.10 135.00 135.93 1n2r s PRO 32 Ca -0.08 -0.11 0.16 0.00 0.04 0.00 0.00 61.00 61.01 1n2r s PRO 32 Cb -0.04 -1.49 0.44 0.00 0.04 0.00 0.00 34.50 33.45 1n2r s PRO 32 CO -0.15 -4.34 1.62 0.66 0.04 0.00 0.00 177.00 174.83 1n2r h SER 33 N -3.03 0.00 -2.57 6.66 4.64 -1.99 -3.45 113.55 113.80 1n2r h SER 33 Ca -0.42 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.37 1n2r h SER 33 Cb 1.30 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.45 1n2r h SER 33 CO 0.27 0.47 0.96 0.47 -0.87 0.00 0.00 176.83 178.14 1n2r n ASP 34 N -3.47 3.80 -3.61 4.97 8.00 -1.26 -4.96 116.55 120.02 1n2r n ASP 34 Ca 0.00 1.07 -0.16 0.00 0.71 0.00 0.00 54.79 56.41 1n2r n ASP 34 Cb 0.60 -1.54 -0.07 0.00 -0.02 0.00 0.00 41.12 40.09 1n2r n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1n2r s ILE 35 N 1.10 0.01 -0.15 0.53 2.07 -1.26 -4.66 121.20 118.84 1n2r s ILE 35 Ca 0.76 -0.09 0.01 0.00 -1.41 0.00 0.00 60.65 59.92 1n2r s ILE 35 Cb -0.54 -0.88 0.01 0.00 0.13 0.00 0.00 42.46 41.17 1n2r s ILE 35 CO 0.34 -0.05 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.42 1n2r s GLU 36 N -0.77 3.08 -0.05 3.50 2.12 -0.73 -5.01 118.70 120.84 1n2r s GLU 36 Ca -0.08 -0.81 0.01 0.00 0.36 0.00 0.00 54.97 54.45 1n2r s GLU 36 Cb -0.02 -2.53 0.02 0.00 0.26 0.00 0.00 34.13 31.86 1n2r s GLU 36 CO 0.06 -0.05 -0.07 0.08 -0.54 0.00 0.00 175.26 174.75 1n2r s VAL 37 N 0.92 0.73 0.02 3.70 1.01 -1.26 -1.21 120.40 124.31 1n2r s VAL 37 Ca -0.04 -0.23 0.06 0.00 0.00 0.00 0.00 61.98 61.76 1n2r s VAL 37 Cb -0.15 -0.72 -0.02 0.00 0.00 0.00 0.00 36.38 35.49 1n2r s VAL 37 CO -0.03 0.27 -0.18 -1.81 0.00 0.00 0.00 175.10 173.35 1n2r s ASP 38 N 0.88 2.13 -0.14 3.32 1.01 -0.41 -4.99 116.67 118.47 1n2r s ASP 38 Ca -0.11 -0.42 -0.07 0.00 0.71 0.00 0.00 52.55 52.66 1n2r s ASP 38 Cb -0.15 -0.20 -0.04 0.00 1.01 0.00 0.00 42.92 43.55 1n2r s ASP 38 CO 0.01 0.16 0.11 -0.76 0.21 0.00 0.00 175.17 174.90 1n2r s LEU 39 N -0.82 4.16 0.04 1.23 1.43 -1.26 -0.49 118.68 122.97 1n2r s LEU 39 Ca 0.06 0.32 0.09 0.00 -1.03 0.00 0.00 54.13 53.57 1n2r s LEU 39 Cb -0.08 -2.02 -0.03 0.00 0.03 0.00 0.00 46.19 44.09 1n2r s LEU 39 CO 0.01 0.33 -0.25 -0.76 0.23 0.00 0.00 176.35 175.91 1n2r s LEU 40 N -0.56 2.25 -0.25 1.79 1.43 0.31 -0.73 118.68 122.91 1n2r s LEU 40 Ca 0.12 -0.56 0.02 0.00 -1.03 0.00 0.00 54.13 52.68 1n2r s LEU 40 Cb -0.12 -1.33 0.06 0.00 0.03 0.00 0.00 46.19 44.83 1n2r s LEU 40 CO 0.02 0.26 -0.11 -0.75 0.23 0.00 0.00 176.35 176.00 1n2r s LYS 41 N -1.26 2.19 -1.40 1.70 2.20 0.83 -1.96 119.74 122.04 1n2r s LYS 41 Ca 0.12 -1.25 -0.08 0.00 -0.36 0.00 0.00 55.97 54.40 1n2r s LYS 41 Cb -0.10 -2.81 0.04 0.00 -1.51 0.00 0.00 37.83 33.44 1n2r s LYS 41 CO 0.03 -0.55 1.00 0.09 -0.36 0.00 0.00 175.35 175.55 1n2r n ASN 42 N 4.48 -4.29 0.00 1.43 3.02 0.15 -1.91 115.26 118.14 1n2r n ASN 42 Ca -0.14 -0.69 0.00 0.00 -0.03 0.00 0.00 54.58 53.72 1n2r n ASN 42 Cb 0.43 -4.43 0.00 0.00 -0.61 0.00 0.00 39.78 35.17 1n2r n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n2r n GLY 43 N -1.70 2.50 3.82 7.41 0.00 -1.26 -5.03 105.19 110.93 1n2r n GLY 43 Ca -0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 1n2r n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1n2r s GLU 44 N -0.21 3.16 0.09 1.61 0.41 -0.80 -5.00 118.70 117.96 1n2r s GLU 44 Ca 0.00 -0.46 -0.31 0.00 -0.41 0.00 0.00 54.97 53.79 1n2r s GLU 44 Cb 0.00 -2.92 -0.08 0.00 -1.78 0.00 0.00 34.13 29.36 1n2r s GLU 44 CO 0.00 0.65 1.42 0.50 -0.49 0.00 0.00 175.26 177.34 1n2r s ARG 45 N -1.87 4.30 0.12 1.61 3.52 -1.26 -0.12 118.95 125.25 1n2r s ARG 45 Ca 0.25 2.09 -0.28 0.00 -0.13 0.00 0.00 55.73 57.66 1n2r s ARG 45 Cb -0.12 -3.34 -0.07 0.00 -1.56 0.00 0.00 34.95 29.86 1n2r s ARG 45 CO 0.16 -0.50 0.87 0.42 -0.81 0.00 0.00 175.30 175.44 1n2r s ILE 46 N 1.49 4.47 0.37 4.11 1.01 0.09 -4.89 121.20 127.85 1n2r s ILE 46 Ca 0.65 1.88 -0.04 0.00 0.00 0.00 0.00 60.65 63.14 1n2r s ILE 46 Cb -0.36 -4.23 -0.04 0.00 0.01 0.00 0.00 42.46 37.83 1n2r s ILE 46 CO 0.30 0.40 0.65 -1.61 0.00 0.00 0.00 174.94 174.68 1n2r s GLU 47 N -0.44 3.59 -1.55 2.79 2.02 -1.26 -4.38 118.70 119.47 1n2r s GLU 47 Ca 0.41 0.04 0.00 0.00 0.02 0.00 0.00 54.97 55.44 1n2r s GLU 47 Cb -0.23 -2.54 0.00 0.00 0.10 0.00 0.00 34.13 31.46 1n2r s GLU 47 CO 0.28 0.04 0.00 1.63 0.02 0.00 0.00 175.26 177.23 1n2r n LYS 48 N -1.58 -1.45 -2.43 1.61 5.02 -1.26 -4.97 118.16 113.10 1n2r n LYS 48 Ca -0.01 0.88 -0.41 0.00 -2.02 0.00 0.00 58.31 56.75 1n2r n LYS 48 Cb 0.55 -5.39 -0.04 0.00 -0.02 0.00 0.00 35.03 30.13 1n2r n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1n2r s VAL 49 N -2.90 3.52 0.34 -0.18 1.01 -1.26 -4.99 120.40 115.94 1n2r s VAL 49 Ca 0.00 1.42 0.08 0.00 0.00 0.00 0.00 61.98 63.48 1n2r s VAL 49 Cb 0.00 -3.90 -0.03 0.00 0.00 0.00 0.00 36.38 32.44 1n2r s VAL 49 CO 0.00 0.29 0.25 -1.61 0.00 0.00 0.00 175.10 174.03 1n2r s GLU 50 N -0.96 2.61 0.09 2.72 2.02 -0.95 -4.95 118.70 119.28 1n2r s GLU 50 Ca 0.48 -1.38 -0.08 0.00 0.02 0.00 0.00 54.97 54.01 1n2r s GLU 50 Cb -0.32 -2.38 -0.01 0.00 0.10 0.00 0.00 34.13 31.52 1n2r s GLU 50 CO 0.40 0.09 0.18 -3.38 0.02 0.00 0.00 175.26 172.56 1n2r s HIS 51 N -2.35 0.23 0.95 1.61 -3.43 -1.26 -1.17 115.29 109.87 1n2r s HIS 51 Ca 0.40 -0.66 -0.14 0.00 -0.80 0.00 0.00 55.06 53.86 1n2r s HIS 51 Cb -0.05 -0.10 0.16 0.00 -1.43 0.00 0.00 32.58 31.17 1n2r s HIS 51 CO 0.25 -0.55 1.16 -1.54 -2.00 0.00 0.00 174.74 172.07 1n2r s SER 52 N -2.88 3.20 0.10 7.38 1.04 -0.48 -4.98 113.70 117.08 1n2r s SER 52 Ca 0.07 0.81 -0.28 0.00 0.48 0.00 0.00 55.95 57.03 1n2r s SER 52 Cb 0.05 -1.27 -0.06 0.00 0.10 0.00 0.00 66.02 64.84 1n2r s SER 52 CO -0.10 -2.73 0.90 -1.81 0.98 0.00 0.00 173.24 170.49 1n2r s ASP 53 N -4.17 7.42 -0.07 7.02 1.01 -1.26 -4.78 116.67 121.84 1n2r s ASP 53 Ca 0.66 1.70 -0.38 0.00 0.71 0.00 0.00 52.55 55.24 1n2r s ASP 53 Cb -0.12 -2.55 -0.16 0.00 1.01 0.00 0.00 42.92 41.10 1n2r s ASP 53 CO 0.53 -0.02 1.56 -0.11 0.21 0.00 0.00 175.17 177.34 1n2r n LEU 54 N 2.67 2.17 -4.22 1.23 7.94 -1.26 -4.95 117.00 120.57 1n2r n LEU 54 Ca 0.00 1.09 -0.14 0.00 -1.11 0.00 0.00 56.01 55.85 1n2r n LEU 54 Cb 0.49 -1.20 -0.09 0.00 0.53 0.00 0.00 43.42 43.15 1n2r n LEU 54 CO 0.50 -0.68 -0.18 -0.44 -1.11 0.00 0.00 177.39 175.47 1n2r s SER 55 N 2.01 0.66 0.08 1.96 0.01 -1.22 -5.05 113.70 112.14 1n2r s SER 55 Ca 0.90 -1.51 -0.08 0.00 1.31 0.00 0.00 55.95 56.58 1n2r s SER 55 Cb -0.97 0.45 -0.01 0.00 0.21 0.00 0.00 66.02 65.70 1n2r s SER 55 CO 0.54 -0.92 0.16 0.72 0.41 0.00 0.00 173.24 174.15 1n2r s PHE 56 N -3.91 0.18 0.86 2.43 -0.71 -1.26 -1.70 117.98 113.87 1n2r s PHE 56 Ca 0.39 -0.61 -0.08 0.00 -1.04 0.00 0.00 56.93 55.60 1n2r s PHE 56 Cb 0.05 -0.10 0.18 0.00 -1.21 0.00 0.00 43.02 41.95 1n2r s PHE 56 CO 0.17 -0.51 1.18 -1.12 -1.34 0.00 0.00 175.22 173.60 1n2r s SER 57 N -2.77 3.58 0.60 1.98 0.01 0.50 -4.92 113.70 112.68 1n2r s SER 57 Ca 0.04 -0.16 0.35 0.00 1.31 0.00 0.00 55.95 57.48 1n2r s SER 57 Cb 0.04 0.02 1.89 0.00 0.21 0.00 0.00 66.02 68.19 1n2r s SER 57 CO -0.10 -2.40 2.22 0.11 0.41 0.00 0.00 173.24 173.48 1n2r h LYS 58 N -1.14 0.00 -0.56 12.44 1.57 -2.03 -0.49 116.57 126.36 1n2r h LYS 58 Ca -0.39 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.39 1n2r h LYS 58 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.55 1n2r h LYS 58 CO 0.36 0.03 0.00 -0.40 -0.57 0.00 0.00 179.45 178.87 1n2r n ASP 59 N -3.45 2.91 0.00 0.86 5.68 -1.26 -4.90 116.55 116.39 1n2r n ASP 59 Ca -0.02 -2.22 0.00 0.00 -0.50 0.00 0.00 54.79 52.05 1n2r n ASP 59 Cb 0.14 -0.42 0.00 0.00 -1.14 0.00 0.00 41.12 39.71 1n2r n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1n2r n TRP 60 N 0.61 0.00 -2.54 2.11 7.02 -0.19 -5.01 117.44 119.44 1n2r n TRP 60 Ca 0.15 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.28 1n2r n TRP 60 Cb 0.54 -0.35 -0.04 0.00 -2.42 0.00 0.00 31.31 29.04 1n2r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1n2r s SER 61 N -3.01 6.64 0.44 -0.99 1.04 -1.26 -4.68 113.70 111.88 1n2r s SER 61 Ca 0.00 2.01 -0.09 0.00 0.48 0.00 0.00 55.95 58.35 1n2r s SER 61 Cb 0.00 -2.58 -0.05 0.00 0.10 0.00 0.00 66.02 63.49 1n2r s SER 61 CO 0.00 -0.58 0.79 -0.36 0.98 0.00 0.00 173.24 174.07 1n2r s PHE 62 N -1.75 3.51 -0.07 5.02 0.08 -0.05 -0.37 117.98 124.34 1n2r s PHE 62 Ca 0.61 0.98 -0.11 0.00 0.12 0.00 0.00 56.93 58.52 1n2r s PHE 62 Cb -0.20 -2.41 0.02 0.00 -0.57 0.00 0.00 43.02 39.86 1n2r s PHE 62 CO 0.25 -0.19 0.28 1.52 -0.10 0.00 0.00 175.22 176.99 1n2r s TYR 63 N -2.52 -0.24 -0.00 0.36 -0.85 -0.69 -1.36 117.35 112.05 1n2r s TYR 63 Ca 0.50 0.52 -0.11 0.00 -0.52 0.00 0.00 57.07 57.47 1n2r s TYR 63 Cb -0.10 0.09 0.01 0.00 0.38 0.00 0.00 41.96 42.33 1n2r s TYR 63 CO 0.37 -0.24 0.22 -0.51 -1.52 0.00 0.00 175.55 173.86 1n2r s LEU 64 N -0.47 1.24 -0.18 -3.49 1.43 0.12 -3.45 118.68 113.88 1n2r s LEU 64 Ca -0.06 -0.10 0.00 0.00 -1.03 0.00 0.00 54.13 52.95 1n2r s LEU 64 Cb -0.04 0.95 0.01 0.00 0.03 0.00 0.00 46.19 47.14 1n2r s LEU 64 CO 0.02 -0.42 -0.17 -0.22 0.23 0.00 0.00 176.35 175.79 1n2r s LEU 65 N -1.42 2.32 -0.12 1.79 2.96 -1.26 -1.32 118.68 121.63 1n2r s LEU 65 Ca -0.14 -0.57 -0.04 0.00 -0.22 0.00 0.00 54.13 53.16 1n2r s LEU 65 Cb -0.06 -1.54 -0.03 0.00 0.50 0.00 0.00 46.19 45.06 1n2r s LEU 65 CO 0.02 0.02 0.02 -0.31 -1.32 0.00 0.00 176.35 174.78 1n2r s TYR 66 N 1.21 3.20 0.08 5.38 1.51 -0.04 -1.39 117.35 127.31 1n2r s TYR 66 Ca 0.03 0.13 -0.16 0.00 -1.01 0.00 0.00 57.07 56.05 1n2r s TYR 66 Cb -0.14 -1.89 0.03 0.00 -0.11 0.00 0.00 41.96 39.85 1n2r s TYR 66 CO -0.08 0.35 0.38 1.52 -1.11 0.00 0.00 175.55 176.61 1n2r s TYR 67 N -0.44 -0.19 -0.10 2.71 1.13 -0.31 -0.23 117.35 119.92 1n2r s TYR 67 Ca 0.09 -0.01 -0.19 0.00 -1.41 0.00 0.00 57.07 55.55 1n2r s TYR 67 Cb -0.12 0.20 0.04 0.00 -1.10 0.00 0.00 41.96 40.98 1n2r s TYR 67 CO 0.02 -0.61 0.46 -0.08 -2.51 0.00 0.00 175.55 172.83 1n2r s THR 68 N -3.12 0.02 0.31 -3.49 -1.32 -0.72 -2.24 115.64 105.09 1n2r s THR 68 Ca -0.01 -0.17 -0.28 0.00 -1.21 0.00 0.00 61.69 60.02 1n2r s THR 68 Cb 0.01 -0.71 -0.09 0.00 -1.51 0.00 0.00 72.50 70.19 1n2r s THR 68 CO -0.07 -0.09 1.10 -0.70 -2.21 0.00 0.00 174.62 172.65 1n2r s GLU 69 N -0.59 4.50 0.11 7.08 2.12 -1.26 -0.69 118.70 129.98 1n2r s GLU 69 Ca -0.07 1.76 -0.24 0.00 0.36 0.00 0.00 54.97 56.79 1n2r s GLU 69 Cb -0.03 -3.03 0.07 0.00 0.26 0.00 0.00 34.13 31.39 1n2r s GLU 69 CO 0.04 0.10 0.59 -0.59 -0.54 0.00 0.00 175.26 174.86 1n2r s PHE 70 N -1.27 -0.52 -0.34 5.30 -0.71 -0.53 -4.87 117.98 115.04 1n2r s PHE 70 Ca 0.48 0.44 0.04 0.00 -1.04 0.00 0.00 56.93 56.84 1n2r s PHE 70 Cb -0.30 0.49 0.10 0.00 -1.21 0.00 0.00 43.02 42.09 1n2r s PHE 70 CO 0.39 -0.78 0.05 0.99 -1.34 0.00 0.00 175.22 174.53 1n2r s THR 71 N -3.20 2.33 0.65 -4.49 2.01 -1.26 0.23 115.64 111.90 1n2r s THR 71 Ca -0.01 -2.30 -0.17 0.00 0.31 0.00 0.00 61.69 59.51 1n2r s THR 71 Cb -0.01 -2.70 -0.01 0.00 0.01 0.00 0.00 72.50 69.79 1n2r s THR 71 CO -0.08 -0.58 1.20 -2.16 -0.69 0.00 0.00 174.62 172.31 1n2r s PRO 72 N 0.92 2.65 0.27 4.92 0.04 -1.26 -4.76 135.00 137.78 1n2r s PRO 72 Ca 0.10 1.78 0.04 0.00 0.04 0.00 0.00 61.00 62.96 1n2r s PRO 72 Cb -0.19 -1.89 -0.02 0.00 0.04 0.00 0.00 34.50 32.44 1n2r s PRO 72 CO -0.08 -1.44 0.16 0.25 0.04 0.00 0.00 177.00 175.93 1n2r n THR 73 N -2.06 0.00 0.07 1.26 -2.24 -1.26 -1.36 114.28 108.69 1n2r n THR 73 Ca 0.13 -1.79 -0.12 0.00 -2.27 0.00 0.00 64.05 60.01 1n2r n THR 73 Cb 0.50 0.77 -0.13 0.00 -2.10 0.00 0.00 70.33 69.37 1n2r n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1n2r h GLU 74 N 0.00 0.14 0.09 -0.78 4.22 -1.99 -3.38 114.58 112.88 1n2r h GLU 74 Ca -0.20 -0.23 -0.30 0.00 0.08 0.00 0.00 59.36 58.70 1n2r h GLU 74 Cb 0.90 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.21 1n2r h GLU 74 CO 0.31 1.06 -1.61 1.57 -2.18 0.00 0.00 179.01 178.16 1n2r h LYS 75 N 0.04 0.19 -6.54 1.92 2.10 -2.03 -3.47 116.57 108.79 1n2r h LYS 75 Ca -0.11 -0.33 -0.57 0.00 -2.00 0.00 0.00 60.65 57.64 1n2r h LYS 75 Cb 1.90 0.12 0.06 0.00 -0.90 0.00 0.00 32.23 33.41 1n2r h LYS 75 CO 0.16 1.16 0.88 -0.25 -2.00 0.00 0.00 179.45 179.39 1n2r n ASP 76 N -3.87 3.39 -4.53 7.07 8.00 -1.26 -4.99 116.55 120.35 1n2r n ASP 76 Ca -0.29 1.07 -0.33 0.00 0.71 0.00 0.00 54.79 55.94 1n2r n ASP 76 Cb 0.91 -1.47 -0.12 0.00 -0.02 0.00 0.00 41.12 40.42 1n2r n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1n2r s GLU 77 N 1.14 2.82 0.20 -1.24 2.02 -1.26 -4.67 118.70 117.72 1n2r s GLU 77 Ca 0.78 -0.59 0.11 0.00 0.02 0.00 0.00 54.97 55.28 1n2r s GLU 77 Cb -0.62 -2.57 -0.04 0.00 0.10 0.00 0.00 34.13 30.99 1n2r s GLU 77 CO 0.37 0.58 -0.21 0.71 0.02 0.00 0.00 175.26 176.72 1n2r s TYR 78 N -0.59 2.15 0.29 1.61 2.02 -1.26 0.29 117.35 121.87 1n2r s TYR 78 Ca 0.09 -0.39 -0.20 0.00 -0.37 0.00 0.00 57.07 56.20 1n2r s TYR 78 Cb -0.12 -1.03 0.04 0.00 -0.40 0.00 0.00 41.96 40.45 1n2r s TYR 78 CO 0.02 0.50 0.78 0.00 -1.57 0.00 0.00 175.55 175.28 1n2r s ALA 79 N -2.00 -1.16 -0.08 3.71 0.00 -0.83 -0.57 121.76 120.84 1n2r s ALA 79 Ca 0.21 -0.38 0.02 0.00 0.00 0.00 0.00 51.96 51.81 1n2r s ALA 79 Cb -0.06 0.77 0.01 0.00 0.00 0.00 0.00 23.12 23.84 1n2r s ALA 79 CO 0.10 -1.03 -0.14 0.00 0.00 0.00 0.00 175.76 174.69 1n2r s ARG 81 N 0.80 3.57 -0.03 0.00 3.52 0.36 -0.91 118.95 126.26 1n2r s ARG 81 Ca -0.11 -0.55 0.05 0.00 -0.13 0.00 0.00 55.73 54.99 1n2r s ARG 81 Cb -0.16 -3.00 -0.01 0.00 -1.56 0.00 0.00 34.95 30.22 1n2r s ARG 81 CO 0.02 0.04 -0.18 0.08 -0.81 0.00 0.00 175.30 174.45 1n2r s VAL 82 N 0.90 1.43 0.01 7.11 1.01 0.60 -1.29 120.40 130.17 1n2r s VAL 82 Ca 0.00 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.28 1n2r s VAL 82 Cb -0.14 -1.21 -0.01 0.00 0.00 0.00 0.00 36.38 35.01 1n2r s VAL 82 CO 0.02 0.41 -0.12 0.21 0.00 0.00 0.00 175.10 175.61 1n2r s ASN 83 N -0.19 1.41 0.14 3.32 2.47 -0.35 -0.18 114.94 121.56 1n2r s ASN 83 Ca 0.01 -0.31 -0.13 0.00 0.42 0.00 0.00 52.86 52.86 1n2r s ASN 83 Cb -0.09 -0.12 0.01 0.00 -1.45 0.00 0.00 41.25 39.60 1n2r s ASN 83 CO 0.01 0.08 0.33 -2.28 -3.72 0.00 0.00 177.10 171.53 1n2r s HIS 84 N -0.52 0.06 0.51 0.43 5.65 -1.26 -1.76 115.29 118.38 1n2r s HIS 84 Ca 0.03 -0.42 0.19 0.00 0.25 0.00 0.00 55.06 55.11 1n2r s HIS 84 Cb -0.06 0.12 1.26 0.00 -1.18 0.00 0.00 32.58 32.72 1n2r s HIS 84 CO 0.00 -0.70 2.06 -0.24 -0.65 0.00 0.00 174.74 175.21 1n2r h VAL 85 N 2.49 0.88 0.00 0.89 3.04 -1.95 0.11 116.25 121.71 1n2r h VAL 85 Ca -0.33 -0.03 0.00 0.00 -1.01 0.00 0.00 66.70 65.33 1n2r h VAL 85 Cb 1.23 0.78 0.00 0.00 -2.01 0.00 0.00 31.29 31.30 1n2r h VAL 85 CO 0.48 0.02 0.00 0.35 -1.01 0.00 0.00 177.57 177.41 1n2r n THR 86 N -4.46 0.55 -3.87 3.17 -2.24 -1.26 -4.67 114.28 101.50 1n2r n THR 86 Ca 0.04 0.14 -0.36 0.00 -2.27 0.00 0.00 64.05 61.60 1n2r n THR 86 Cb 0.34 -0.78 -0.12 0.00 -2.10 0.00 0.00 70.33 67.67 1n2r n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1n2r s LEU 87 N -2.98 3.41 0.40 3.22 1.43 0.03 -4.97 118.68 119.22 1n2r s LEU 87 Ca 0.10 -0.18 0.17 0.00 -1.03 0.00 0.00 54.13 53.19 1n2r s LEU 87 Cb 0.14 -1.90 0.84 0.00 0.03 0.00 0.00 46.19 45.30 1n2r s LEU 87 CO 0.38 0.01 1.84 0.77 0.23 0.00 0.00 176.35 179.58 1n2r h SER 88 N 7.89 0.00 -5.00 2.29 4.64 -1.83 -3.42 113.55 118.12 1n2r h SER 88 Ca -0.38 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 60.79 1n2r h SER 88 Cb 1.17 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 63.06 1n2r h SER 88 CO 0.60 0.33 -0.63 -1.10 -0.87 0.00 0.00 176.83 175.16 1n2r s GLN 89 N -4.02 0.39 0.27 4.77 -0.21 -1.26 -5.13 119.66 114.48 1n2r s GLN 89 Ca -0.02 -0.59 -0.31 0.00 0.02 0.00 0.00 55.36 54.46 1n2r s GLN 89 Cb 0.13 0.15 -0.12 0.00 1.00 0.00 0.00 33.01 34.17 1n2r s GLN 89 CO 0.69 -0.08 1.54 -2.30 -2.12 0.00 0.00 175.29 173.02 1n2r n PRO 90 N 1.43 2.46 -3.61 2.91 -0.02 -1.26 -4.92 135.00 131.99 1n2r n PRO 90 Ca -0.23 0.88 -0.36 0.00 -2.02 0.00 0.00 63.50 61.77 1n2r n PRO 90 Cb 0.56 -2.62 -0.07 0.00 -0.02 0.00 0.00 33.50 31.35 1n2r n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n2r s LYS 91 N -0.38 4.14 -0.17 -0.52 2.20 0.75 -4.88 119.74 120.89 1n2r s LYS 91 Ca 0.66 0.02 -0.02 0.00 -0.36 0.00 0.00 55.97 56.27 1n2r s LYS 91 Cb -0.55 -3.39 -0.01 0.00 -1.51 0.00 0.00 37.83 32.37 1n2r s LYS 91 CO 0.48 0.33 -0.09 0.42 -0.36 0.00 0.00 175.35 176.14 1n2r s ILE 92 N 0.20 3.28 -0.19 5.43 1.01 -1.26 -0.29 121.20 129.38 1n2r s ILE 92 Ca 0.15 -0.56 0.00 0.00 0.00 0.00 0.00 60.65 60.24 1n2r s ILE 92 Cb -0.13 -2.43 0.02 0.00 0.01 0.00 0.00 42.46 39.93 1n2r s ILE 92 CO 0.03 0.49 -0.18 -0.69 0.00 0.00 0.00 174.94 174.59 1n2r s VAL 93 N 0.76 2.25 0.39 2.92 1.01 -0.09 -4.96 120.40 122.68 1n2r s VAL 93 Ca -0.04 -0.88 -0.23 0.00 0.00 0.00 0.00 61.98 60.83 1n2r s VAL 93 Cb -0.15 -1.96 -0.10 0.00 0.00 0.00 0.00 36.38 34.17 1n2r s VAL 93 CO 0.02 0.52 0.95 -0.54 0.00 0.00 0.00 175.10 176.05 1n2r s LYS 94 N 1.32 4.35 -0.03 2.72 1.02 -1.26 -0.72 119.74 127.13 1n2r s LYS 94 Ca 0.05 1.22 -0.30 0.00 0.02 0.00 0.00 55.97 56.96 1n2r s LYS 94 Cb -0.13 -2.42 -0.03 0.00 -0.52 0.00 0.00 37.83 34.73 1n2r s LYS 94 CO -0.12 0.07 1.00 -0.46 -0.92 0.00 0.00 175.35 174.93 1n2r s TRP 95 N -1.94 3.60 -0.27 3.18 -0.00 0.27 -4.87 118.94 118.90 1n2r s TRP 95 Ca 0.58 1.64 0.01 0.00 -0.00 0.00 0.00 56.10 58.33 1n2r s TRP 95 Cb -0.13 -3.16 0.07 0.00 -0.00 0.00 0.00 33.47 30.25 1n2r s TRP 95 CO 0.18 -0.15 -0.01 0.34 -0.00 0.00 0.00 176.95 177.30 1n2r s ASP 96 N 1.05 4.06 0.00 5.86 -1.08 -1.26 -4.77 116.67 120.53 1n2r s ASP 96 Ca 0.51 -1.43 0.00 0.00 -0.52 0.00 0.00 52.55 51.11 1n2r s ASP 96 Cb -0.21 -1.22 0.00 0.00 -1.46 0.00 0.00 42.92 40.03 1n2r s ASP 96 CO 0.25 -0.29 0.37 -2.11 0.52 0.00 0.00 175.17 173.91 1n2r n ARG 97 N 4.61 0.00 -0.15 4.34 1.85 -1.26 -0.10 116.66 125.95 1n2r n ARG 97 Ca -0.08 0.01 0.06 0.00 -1.00 0.00 0.00 57.85 56.85 1n2r n ARG 97 Cb 0.43 -1.50 0.15 0.00 -1.05 0.00 0.00 32.46 30.48 1n2r n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1n2r n ASP 98 N -0.87 2.82 0.00 2.89 8.00 -1.26 -4.84 116.55 123.29 1n2r n ASP 98 Ca 0.00 -1.90 0.00 0.00 0.71 0.00 0.00 54.79 53.60 1n2r n ASP 98 Cb 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 41.12 40.90 1n2r n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04