#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n3n n GLN 2 N 0.00 0.93 -3.44 9.51 6.02 -1.26 -4.74 117.38 124.39 1n3n n GLN 2 Ca 0.00 -2.56 -0.05 0.00 -0.01 0.00 0.00 57.00 54.38 1n3n n GLN 2 Cb 0.00 0.99 -0.06 0.00 1.02 0.00 0.00 30.24 32.19 1n3n n GLN 2 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1n3n s LYS 3 N -3.22 0.43 -0.11 -1.09 1.02 -0.80 -4.92 119.74 111.05 1n3n s LYS 3 Ca 0.07 0.94 -0.29 0.00 0.02 0.00 0.00 55.97 56.70 1n3n s LYS 3 Cb 0.00 0.21 -0.06 0.00 -0.52 0.00 0.00 37.83 37.46 1n3n s LYS 3 CO 0.05 -0.45 1.98 0.99 -0.92 0.00 0.00 175.35 176.99 1n3n s THR 4 N 2.69 3.17 0.14 2.17 2.01 -1.26 -3.14 115.64 121.42 1n3n s THR 4 Ca 0.08 0.19 -0.35 0.00 0.31 0.00 0.00 61.69 61.92 1n3n s THR 4 Cb -0.14 -3.17 -0.15 0.00 0.01 0.00 0.00 72.50 69.06 1n3n s THR 4 CO -0.17 -0.07 1.53 -0.81 -0.69 0.00 0.00 174.62 174.41 1n3n n PRO 5 N 8.00 1.90 -3.33 4.92 -0.04 -1.26 -4.68 135.00 140.50 1n3n n PRO 5 Ca 0.23 0.69 -0.40 0.00 -0.04 0.00 0.00 63.50 63.98 1n3n n PRO 5 Cb 0.43 -2.43 -0.09 0.00 -0.04 0.00 0.00 33.50 31.38 1n3n n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1n3n s GLN 6 N 0.88 3.99 0.18 0.54 -1.52 0.11 -4.84 119.66 119.00 1n3n s GLN 6 Ca 0.80 0.09 0.00 0.00 -1.95 0.00 0.00 55.36 54.31 1n3n s GLN 6 Cb -0.75 -3.67 -0.04 0.00 -0.22 0.00 0.00 33.01 28.33 1n3n s GLN 6 CO 0.40 -0.34 0.35 0.42 -0.25 0.00 0.00 175.29 175.88 1n3n s ILE 7 N 2.17 5.25 -0.21 1.08 1.01 -1.26 -0.91 121.20 128.31 1n3n s ILE 7 Ca 0.17 -0.49 -0.09 0.00 0.00 0.00 0.00 60.65 60.24 1n3n s ILE 7 Cb -0.16 -3.74 0.08 0.00 0.01 0.00 0.00 42.46 38.66 1n3n s ILE 7 CO 0.10 -0.15 0.49 -1.10 0.00 0.00 0.00 174.94 174.28 1n3n s GLN 8 N -3.31 0.43 -0.09 2.79 -0.21 -0.96 -4.96 119.66 113.36 1n3n s GLN 8 Ca 0.37 1.04 0.02 0.00 0.02 0.00 0.00 55.36 56.81 1n3n s GLN 8 Cb -0.11 0.27 -0.02 0.00 1.00 0.00 0.00 33.01 34.15 1n3n s GLN 8 CO 0.29 -0.20 -0.13 0.08 -2.12 0.00 0.00 175.29 173.21 1n3n s VAL 9 N 2.13 3.10 -0.17 1.09 1.01 -1.26 -0.08 120.40 126.22 1n3n s VAL 9 Ca -0.06 -0.68 -0.30 0.00 0.00 0.00 0.00 61.98 60.95 1n3n s VAL 9 Cb -0.10 -2.26 0.13 0.00 0.00 0.00 0.00 36.38 34.15 1n3n s VAL 9 CO -0.15 0.56 1.01 -0.72 0.00 0.00 0.00 175.10 175.80 1n3n s TYR 10 N -0.24 -0.37 0.55 5.22 1.13 -0.56 -4.51 117.35 118.56 1n3n s TYR 10 Ca 0.01 0.67 -0.16 0.00 -1.41 0.00 0.00 57.07 56.18 1n3n s TYR 10 Cb -0.13 0.44 -0.06 0.00 -1.10 0.00 0.00 41.96 41.11 1n3n s TYR 10 CO 0.03 -0.33 1.01 -1.54 -2.51 0.00 0.00 175.55 172.22 1n3n s SER 11 N -0.98 6.30 0.01 -0.18 1.04 -1.26 -0.73 113.70 117.89 1n3n s SER 11 Ca -0.01 1.66 -0.17 0.00 0.48 0.00 0.00 55.95 57.90 1n3n s SER 11 Cb -0.01 -2.52 -0.10 0.00 0.10 0.00 0.00 66.02 63.50 1n3n s SER 11 CO 0.01 -0.81 0.97 -0.09 0.98 0.00 0.00 173.24 174.30 1n3n h ARG 12 N 0.71 -0.60 -6.66 4.02 2.43 -0.99 -3.45 114.38 109.84 1n3n h ARG 12 Ca -0.47 0.04 -0.46 0.00 -0.81 0.00 0.00 59.98 58.29 1n3n h ARG 12 Cb 1.20 0.14 0.03 0.00 -0.42 0.00 0.00 29.97 30.91 1n3n h ARG 12 CO 0.60 -0.40 -0.12 -1.01 -1.51 0.00 0.00 179.97 177.52 1n3n s HIS 13 N -3.89 3.19 0.18 2.20 3.76 -1.26 -5.02 115.29 114.45 1n3n s HIS 13 Ca -0.09 0.16 -0.33 0.00 -0.15 0.00 0.00 55.06 54.65 1n3n s HIS 13 Cb 0.01 -2.30 -0.14 0.00 1.11 0.00 0.00 32.58 31.26 1n3n s HIS 13 CO 0.27 -0.34 1.48 -2.30 -0.85 0.00 0.00 174.74 173.01 1n3n n PRO 14 N -2.04 1.99 -2.01 8.40 -0.02 -1.26 -4.87 135.00 135.19 1n3n n PRO 14 Ca 0.02 0.71 -0.42 0.00 -2.02 0.00 0.00 63.50 61.79 1n3n n PRO 14 Cb 0.58 -2.43 -0.03 0.00 -0.02 0.00 0.00 33.50 31.60 1n3n n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1n3n s PRO 15 N 0.37 4.25 -0.34 0.52 0.04 -1.26 -4.99 135.00 133.59 1n3n s PRO 15 Ca 0.75 2.27 -0.01 0.00 0.04 0.00 0.00 61.00 64.06 1n3n s PRO 15 Cb -0.70 -3.17 0.13 0.00 0.04 0.00 0.00 34.50 30.80 1n3n s PRO 15 CO 0.43 -0.53 0.18 -2.00 0.04 0.00 0.00 177.00 175.13 1n3n s GLU 16 N 0.88 0.57 -0.13 4.56 2.12 -1.26 -5.10 118.70 120.34 1n3n s GLU 16 Ca 0.67 -1.20 -0.34 0.00 0.36 0.00 0.00 54.97 54.46 1n3n s GLU 16 Cb -0.42 -1.47 -0.16 0.00 0.26 0.00 0.00 34.13 32.34 1n3n s GLU 16 CO 0.33 -1.14 1.00 0.09 -0.54 0.00 0.00 175.26 175.00 1n3n n ASN 17 N 4.35 0.32 0.00 -1.70 3.02 -1.26 0.55 115.26 120.54 1n3n n ASN 17 Ca 0.06 0.93 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 1n3n n ASN 17 Cb 0.38 -0.72 0.00 0.00 -0.61 0.00 0.00 39.78 38.83 1n3n n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n3n n GLY 18 N 1.87 2.97 3.84 7.41 0.00 -1.15 -5.00 105.19 115.13 1n3n n GLY 18 Ca 0.19 -0.15 -0.37 0.00 0.00 0.00 0.00 46.02 45.69 1n3n n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n3n s LYS 19 N 0.00 3.91 1.35 1.61 2.20 0.19 -5.00 119.74 123.99 1n3n s LYS 19 Ca 0.00 0.39 -0.20 0.00 -0.36 0.00 0.00 55.97 55.80 1n3n s LYS 19 Cb 0.00 -3.11 0.34 0.00 -1.51 0.00 0.00 37.83 33.55 1n3n s LYS 19 CO 0.00 0.61 0.97 -2.14 -0.36 0.00 0.00 175.35 174.43 1n3n s PRO 20 N -1.47 -2.33 0.00 4.03 0.02 -1.26 -4.44 135.00 129.55 1n3n s PRO 20 Ca 0.29 0.29 0.00 0.00 0.02 0.00 0.00 61.00 61.61 1n3n s PRO 20 Cb -0.16 -1.43 0.00 0.00 0.02 0.00 0.00 34.50 32.93 1n3n s PRO 20 CO 0.16 -4.52 0.00 -1.71 -0.33 0.00 0.00 177.00 170.60 1n3n n ASN 21 N -5.40 0.00 -3.84 2.53 2.85 -0.36 -4.88 115.26 106.15 1n3n n ASN 21 Ca 0.10 -0.22 -0.16 0.00 -0.11 0.00 0.00 54.58 54.19 1n3n n ASN 21 Cb 0.59 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.45 1n3n n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1n3n s ILE 22 N -2.01 0.16 -0.24 -1.44 -1.09 -1.26 -3.00 121.20 112.32 1n3n s ILE 22 Ca 0.00 0.04 -0.06 0.00 -2.23 0.00 0.00 60.65 58.40 1n3n s ILE 22 Cb 0.00 -0.23 -0.02 0.00 -1.58 0.00 0.00 42.46 40.63 1n3n s ILE 22 CO 0.00 0.11 0.04 -0.22 -1.23 0.00 0.00 174.94 173.64 1n3n s LEU 23 N 0.71 3.30 -0.11 2.97 2.96 0.18 -0.22 118.68 128.46 1n3n s LEU 23 Ca -0.07 -0.24 -0.05 0.00 -0.22 0.00 0.00 54.13 53.54 1n3n s LEU 23 Cb -0.10 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 1n3n s LEU 23 CO -0.01 -0.02 0.09 0.20 -1.32 0.00 0.00 176.35 175.29 1n3n s ASN 24 N 1.48 5.97 -0.27 3.68 0.01 0.09 -1.44 114.94 124.47 1n3n s ASN 24 Ca 0.06 0.34 0.01 0.00 -0.71 0.00 0.00 52.86 52.56 1n3n s ASN 24 Cb -0.15 -1.87 0.05 0.00 0.41 0.00 0.00 41.25 39.70 1n3n s ASN 24 CO 0.02 0.39 -0.08 0.00 -1.51 0.00 0.00 177.10 175.91 1n3n s TYR 26 N 1.16 3.33 -0.19 0.00 5.04 0.88 -1.92 117.35 125.67 1n3n s TYR 26 Ca -0.07 -1.55 -0.13 0.00 -2.44 0.00 0.00 57.07 52.89 1n3n s TYR 26 Cb -0.19 -3.61 -0.05 0.00 0.35 0.00 0.00 41.96 38.46 1n3n s TYR 26 CO -0.04 -0.99 0.25 0.08 -1.34 0.00 0.00 175.55 173.51 1n3n s VAL 27 N 1.49 5.32 0.27 3.14 1.01 -1.00 -2.25 120.40 128.37 1n3n s VAL 27 Ca 0.04 0.44 0.02 0.00 0.00 0.00 0.00 61.98 62.48 1n3n s VAL 27 Cb -0.28 -3.59 -0.01 0.00 0.00 0.00 0.00 36.38 32.51 1n3n s VAL 27 CO 0.01 0.37 0.31 0.35 0.00 0.00 0.00 175.10 176.15 1n3n n THR 28 N 3.80 0.00 -1.27 3.92 -2.24 -0.09 -1.45 114.28 116.96 1n3n n THR 28 Ca -0.13 -1.59 -0.09 0.00 -2.27 0.00 0.00 64.05 59.97 1n3n n THR 28 Cb 0.52 0.89 -0.04 0.00 -2.10 0.00 0.00 70.33 69.60 1n3n n THR 28 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 1n3n n GLN 29 N -0.47 -1.63 -3.54 -0.78 -0.06 -1.15 0.07 117.38 109.82 1n3n n GLN 29 Ca 0.03 0.81 -0.19 0.00 -2.00 0.00 0.00 57.00 55.64 1n3n n GLN 29 Cb 0.46 -5.18 -0.01 0.00 -4.06 0.00 0.00 30.24 21.45 1n3n n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1n3n s PHE 30 N -1.85 3.07 -0.29 3.69 -0.71 -1.19 -4.43 117.98 116.27 1n3n s PHE 30 Ca 0.00 -0.24 -0.23 0.00 -1.04 0.00 0.00 56.93 55.42 1n3n s PHE 30 Cb 0.00 -1.96 0.17 0.00 -1.21 0.00 0.00 43.02 40.02 1n3n s PHE 30 CO 0.00 0.03 1.27 -1.58 -1.34 0.00 0.00 175.22 173.60 1n3n s HIS 31 N -2.20 -0.21 1.12 3.49 2.46 -1.19 -1.27 115.29 117.49 1n3n s HIS 31 Ca 0.44 0.49 -0.12 0.00 0.47 0.00 0.00 55.06 56.34 1n3n s HIS 31 Cb -0.09 0.38 0.26 0.00 -0.13 0.00 0.00 32.58 33.01 1n3n s HIS 31 CO 0.30 -0.10 1.05 -1.25 -2.47 0.00 0.00 174.74 172.27 1n3n s PRO 32 N 0.31 -0.57 0.58 2.88 0.04 -1.26 -1.91 135.00 135.07 1n3n s PRO 32 Ca 0.03 1.05 0.36 0.00 0.04 0.00 0.00 61.00 62.48 1n3n s PRO 32 Cb -0.05 -1.58 1.78 0.00 0.04 0.00 0.00 34.50 34.70 1n3n s PRO 32 CO -0.12 -3.55 2.15 -1.35 0.04 0.00 0.00 177.00 174.17 1n3n h PRO 33 N -2.51 0.00 -6.36 0.56 0.11 -1.99 -3.43 132.00 118.37 1n3n h PRO 33 Ca -0.57 0.00 -0.54 0.00 0.11 0.00 0.00 66.00 65.00 1n3n h PRO 33 Cb 1.32 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.44 1n3n h PRO 33 CO 0.47 0.04 1.13 -1.58 -0.21 0.00 0.00 178.00 177.85 1n3n s HIS 34 N -4.01 1.80 -0.07 0.65 2.46 -1.26 -4.97 115.29 109.89 1n3n s HIS 34 Ca -0.02 -0.07 -0.13 0.00 0.47 0.00 0.00 55.06 55.30 1n3n s HIS 34 Cb 0.12 -4.09 0.03 0.00 -0.13 0.00 0.00 32.58 28.51 1n3n s HIS 34 CO 0.51 -4.67 0.32 -1.50 -2.47 0.00 0.00 174.74 166.93 1n3n s ILE 35 N 3.79 0.03 -0.14 0.89 2.07 -1.26 -4.65 121.20 121.92 1n3n s ILE 35 Ca 0.80 -0.24 -0.01 0.00 -1.41 0.00 0.00 60.65 59.79 1n3n s ILE 35 Cb -0.40 -0.54 -0.02 0.00 0.13 0.00 0.00 42.46 41.64 1n3n s ILE 35 CO 0.36 -0.13 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.55 1n3n s GLU 36 N -0.57 3.49 -0.19 3.50 2.02 -0.74 -5.00 118.70 121.22 1n3n s GLU 36 Ca -0.07 -0.62 -0.01 0.00 0.02 0.00 0.00 54.97 54.28 1n3n s GLU 36 Cb -0.04 -2.74 0.05 0.00 0.10 0.00 0.00 34.13 31.51 1n3n s GLU 36 CO 0.02 0.22 -0.00 0.42 0.02 0.00 0.00 175.26 175.94 1n3n s ILE 37 N 0.37 0.85 -0.05 -1.63 1.01 -1.26 -0.75 121.20 119.74 1n3n s ILE 37 Ca -0.08 -0.67 0.01 0.00 0.00 0.00 0.00 60.65 59.91 1n3n s ILE 37 Cb -0.15 -1.21 -0.03 0.00 0.01 0.00 0.00 42.46 41.07 1n3n s ILE 37 CO 0.05 -0.08 -0.06 -1.10 0.00 0.00 0.00 174.94 173.75 1n3n s GLN 38 N 1.72 2.72 -0.11 2.79 -0.21 -0.15 -5.00 119.66 121.41 1n3n s GLN 38 Ca -0.01 -0.58 0.00 0.00 0.02 0.00 0.00 55.36 54.79 1n3n s GLN 38 Cb -0.17 -2.59 -0.02 0.00 1.00 0.00 0.00 33.01 31.23 1n3n s GLN 38 CO -0.07 0.65 -0.12 -1.64 -2.12 0.00 0.00 175.29 171.99 1n3n s MET 39 N -1.01 3.23 0.25 2.91 -1.94 -1.26 -0.51 119.30 120.97 1n3n s MET 39 Ca 0.14 -0.66 0.10 0.00 -1.71 0.00 0.00 55.69 53.57 1n3n s MET 39 Cb -0.11 -2.62 -0.05 0.00 2.01 0.00 0.00 34.83 34.07 1n3n s MET 39 CO 0.03 0.32 -0.10 -0.51 -0.01 0.00 0.00 175.02 174.75 1n3n s LEU 40 N 0.09 2.90 -0.25 -0.03 1.43 0.19 -0.11 118.68 122.90 1n3n s LEU 40 Ca -0.05 -0.78 -0.04 0.00 -1.03 0.00 0.00 54.13 52.24 1n3n s LEU 40 Cb -0.14 -1.46 0.09 0.00 0.03 0.00 0.00 46.19 44.70 1n3n s LEU 40 CO 0.04 0.04 0.10 -0.75 0.23 0.00 0.00 176.35 176.02 1n3n s LYS 41 N -3.41 0.30 -1.19 1.70 2.20 -0.32 -1.94 119.74 117.08 1n3n s LYS 41 Ca 0.29 -0.49 -0.07 0.00 -0.36 0.00 0.00 55.97 55.34 1n3n s LYS 41 Cb -0.06 -1.57 0.01 0.00 -1.51 0.00 0.00 37.83 34.69 1n3n s LYS 41 CO 0.17 -0.88 1.03 0.09 -0.36 0.00 0.00 175.35 175.39 1n3n n ASN 42 N 5.17 -5.21 0.00 1.43 3.02 -1.05 -2.48 115.26 116.14 1n3n n ASN 42 Ca -0.06 -0.49 0.00 0.00 -0.03 0.00 0.00 54.58 54.00 1n3n n ASN 42 Cb 0.44 -4.56 0.00 0.00 -0.61 0.00 0.00 39.78 35.05 1n3n n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n3n n GLY 43 N -1.72 3.07 3.83 7.41 0.00 -1.26 -4.97 105.19 111.55 1n3n n GLY 43 Ca -0.04 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.61 1n3n n GLY 43 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1n3n s LYS 44 N -0.17 4.06 0.23 1.61 -2.85 -1.03 -5.02 119.74 116.56 1n3n s LYS 44 Ca 0.00 0.57 -0.30 0.00 -1.00 0.00 0.00 55.97 55.25 1n3n s LYS 44 Cb 0.00 -3.07 -0.09 0.00 -2.06 0.00 0.00 37.83 32.61 1n3n s LYS 44 CO 0.00 0.56 1.23 0.21 0.10 0.00 0.00 175.35 177.45 1n3n s LYS 45 N -1.55 4.46 -0.09 1.78 2.20 -1.26 -1.18 119.74 124.10 1n3n s LYS 45 Ca 0.33 1.98 -0.22 0.00 -0.36 0.00 0.00 55.97 57.70 1n3n s LYS 45 Cb -0.17 -3.19 -0.04 0.00 -1.51 0.00 0.00 37.83 32.93 1n3n s LYS 45 CO 0.18 -0.10 0.64 0.42 -0.36 0.00 0.00 175.35 176.14 1n3n s ILE 46 N -0.41 5.08 0.00 5.43 1.01 0.84 -4.88 121.20 128.27 1n3n s ILE 46 Ca 0.52 1.30 0.00 0.00 0.00 0.00 0.00 60.65 62.47 1n3n s ILE 46 Cb -0.35 -3.98 0.00 0.00 0.01 0.00 0.00 42.46 38.14 1n3n s ILE 46 CO 0.41 0.26 0.09 -0.81 0.00 0.00 0.00 174.94 174.89 1n3n n PRO 47 N 3.83 0.00 -2.10 2.79 -0.04 -1.26 -4.51 135.00 133.71 1n3n n PRO 47 Ca -0.03 0.00 -0.28 0.00 -0.04 0.00 0.00 63.50 63.15 1n3n n PRO 47 Cb 0.51 -0.57 -0.05 0.00 -0.04 0.00 0.00 33.50 33.35 1n3n n PRO 47 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1n3n s LYS 48 N -0.18 2.64 -0.22 0.54 1.02 -1.26 -4.92 119.74 117.36 1n3n s LYS 48 Ca 0.00 -0.52 -0.05 0.00 0.02 0.00 0.00 55.97 55.42 1n3n s LYS 48 Cb 0.00 -5.12 -0.02 0.00 -0.52 0.00 0.00 37.83 32.17 1n3n s LYS 48 CO 0.00 -3.37 0.01 0.08 -0.92 0.00 0.00 175.35 171.15 1n3n s VAL 49 N 9.77 3.91 0.13 3.17 1.01 -1.26 -4.84 120.40 132.29 1n3n s VAL 49 Ca 0.68 -0.32 -0.30 0.00 0.00 0.00 0.00 61.98 62.04 1n3n s VAL 49 Cb -0.05 -2.79 -0.07 0.00 0.00 0.00 0.00 36.38 33.47 1n3n s VAL 49 CO 0.01 0.40 1.21 -1.61 0.00 0.00 0.00 175.10 175.10 1n3n s GLU 50 N 1.35 4.46 -0.14 2.72 0.41 -0.49 -4.89 118.70 122.12 1n3n s GLU 50 Ca 0.04 1.84 0.01 0.00 -0.41 0.00 0.00 54.97 56.45 1n3n s GLU 50 Cb -0.15 -3.28 0.02 0.00 -1.78 0.00 0.00 34.13 28.94 1n3n s GLU 50 CO 0.01 -0.16 -0.15 1.41 -0.49 0.00 0.00 175.26 175.87 1n3n s MET 51 N 0.33 2.39 1.31 1.61 1.75 -1.26 -0.99 119.30 124.44 1n3n s MET 51 Ca 0.56 -0.60 -0.19 0.00 -1.25 0.00 0.00 55.69 54.21 1n3n s MET 51 Cb -0.32 -2.12 0.33 0.00 2.84 0.00 0.00 34.83 35.57 1n3n s MET 51 CO 0.33 -0.18 0.98 -1.54 -0.65 0.00 0.00 175.02 173.97 1n3n s SER 52 N 1.31 -0.12 0.13 1.11 1.04 -0.54 -4.97 113.70 111.65 1n3n s SER 52 Ca 0.01 1.03 -0.03 0.00 0.48 0.00 0.00 55.95 57.45 1n3n s SER 52 Cb -0.13 -1.53 -0.05 0.00 0.10 0.00 0.00 66.02 64.41 1n3n s SER 52 CO -0.08 -4.81 0.34 -1.81 0.98 0.00 0.00 173.24 167.85 1n3n s ASP 53 N -3.05 6.44 -0.48 7.02 1.01 -1.26 -4.78 116.67 121.56 1n3n s ASP 53 Ca 0.69 0.47 -0.44 0.00 0.71 0.00 0.00 52.55 53.98 1n3n s ASP 53 Cb -0.17 -2.04 -0.19 0.00 1.01 0.00 0.00 42.92 41.54 1n3n s ASP 53 CO 0.60 0.06 1.84 0.80 0.21 0.00 0.00 175.17 178.68 1n3n n MET 54 N -0.01 0.00 -4.24 8.23 0.00 -1.26 -4.92 117.12 114.93 1n3n n MET 54 Ca -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 57.70 57.53 1n3n n MET 54 Cb 0.52 -1.45 -0.10 0.00 0.00 0.00 0.00 33.22 32.19 1n3n n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 1n3n s SER 55 N 4.52 0.70 0.14 6.12 0.01 -1.24 -5.03 113.70 118.93 1n3n s SER 55 Ca 1.10 -1.32 -0.15 0.00 1.31 0.00 0.00 55.95 56.89 1n3n s SER 55 Cb -1.45 0.25 0.03 0.00 0.21 0.00 0.00 66.02 65.05 1n3n s SER 55 CO 0.71 -0.74 0.40 0.72 0.41 0.00 0.00 173.24 174.74 1n3n s PHE 56 N -3.92 -0.11 0.41 2.43 -0.12 -1.26 -1.71 117.98 113.70 1n3n s PHE 56 Ca 0.33 -0.23 0.07 0.00 -0.05 0.00 0.00 56.93 57.05 1n3n s PHE 56 Cb 0.07 0.23 -0.07 0.00 -0.63 0.00 0.00 43.02 42.62 1n3n s PHE 56 CO 0.09 -0.73 0.05 -1.12 -0.05 0.00 0.00 175.22 173.47 1n3n s SER 57 N -2.84 4.03 0.29 1.98 0.01 -0.74 -4.94 113.70 111.49 1n3n s SER 57 Ca 0.05 -1.29 0.17 0.00 1.31 0.00 0.00 55.95 56.20 1n3n s SER 57 Cb 0.02 -0.42 1.04 0.00 0.21 0.00 0.00 66.02 66.87 1n3n s SER 57 CO -0.09 -0.47 1.21 0.29 0.41 0.00 0.00 173.24 174.59 1n3n n LYS 58 N -1.04 -0.04 -0.03 12.44 5.02 -1.26 0.23 118.16 133.48 1n3n n LYS 58 Ca -0.04 1.05 0.00 0.00 -2.02 0.00 0.00 58.31 57.30 1n3n n LYS 58 Cb 0.66 -1.90 0.01 0.00 -0.02 0.00 0.00 35.03 33.79 1n3n n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 1n3n n ASP 59 N -4.69 0.65 0.00 4.39 5.75 -1.26 -4.86 116.55 116.54 1n3n n ASP 59 Ca 0.29 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 53.06 1n3n n ASP 59 Cb 1.01 -0.25 0.00 0.00 -1.03 0.00 0.00 41.12 40.85 1n3n n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1n3n n TRP 60 N -0.20 0.00 -3.96 2.11 5.03 0.61 -5.01 117.44 116.02 1n3n n TRP 60 Ca 0.01 0.00 -0.34 0.00 3.03 0.00 0.00 57.50 60.20 1n3n n TRP 60 Cb 0.15 -0.69 -0.06 0.00 -1.03 0.00 0.00 31.31 29.68 1n3n n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 1n3n s SER 61 N -2.09 6.19 0.72 -0.99 1.04 -1.23 -4.81 113.70 112.53 1n3n s SER 61 Ca 0.00 0.33 -0.07 0.00 0.48 0.00 0.00 55.95 56.68 1n3n s SER 61 Cb 0.00 -1.92 0.06 0.00 0.10 0.00 0.00 66.02 64.26 1n3n s SER 61 CO 0.00 0.30 1.03 -0.36 0.98 0.00 0.00 173.24 175.20 1n3n s PHE 62 N -1.21 2.92 -0.11 5.02 0.08 -0.39 -1.79 117.98 122.49 1n3n s PHE 62 Ca 0.23 0.48 -0.29 0.00 0.12 0.00 0.00 56.93 57.46 1n3n s PHE 62 Cb -0.12 -3.23 0.07 0.00 -0.57 0.00 0.00 43.02 39.17 1n3n s PHE 62 CO 0.14 -1.45 0.71 1.52 -0.10 0.00 0.00 175.22 176.04 1n3n s TYR 63 N -3.29 -0.67 0.08 0.36 -0.85 -0.69 -2.92 117.35 109.37 1n3n s TYR 63 Ca 0.60 1.30 0.03 0.00 -0.52 0.00 0.00 57.07 58.49 1n3n s TYR 63 Cb -0.11 0.38 -0.03 0.00 0.38 0.00 0.00 41.96 42.58 1n3n s TYR 63 CO 0.45 -0.53 -0.10 0.42 -1.52 0.00 0.00 175.55 174.27 1n3n s ILE 64 N -0.77 0.86 -0.24 -3.49 1.01 -0.53 -3.60 121.20 114.44 1n3n s ILE 64 Ca -0.08 -1.48 -0.00 0.00 0.00 0.00 0.00 60.65 59.09 1n3n s ILE 64 Cb -0.01 -1.17 0.07 0.00 0.01 0.00 0.00 42.46 41.36 1n3n s ILE 64 CO 0.07 -0.49 0.00 -0.22 0.00 0.00 0.00 174.94 174.31 1n3n s LEU 65 N -2.18 2.25 -0.13 2.97 2.96 -1.26 -2.38 118.68 120.91 1n3n s LEU 65 Ca 0.01 -1.21 -0.07 0.00 -0.22 0.00 0.00 54.13 52.64 1n3n s LEU 65 Cb -0.05 -0.99 -0.04 0.00 0.50 0.00 0.00 46.19 45.61 1n3n s LEU 65 CO 0.00 -0.29 0.14 0.00 -1.32 0.00 0.00 176.35 174.88 1n3n s ALA 66 N 1.54 3.86 0.20 5.97 0.00 -0.81 -1.47 121.76 131.05 1n3n s ALA 66 Ca -0.01 -0.65 -0.10 0.00 0.00 0.00 0.00 51.96 51.20 1n3n s ALA 66 Cb -0.18 -1.99 -0.01 0.00 0.00 0.00 0.00 23.12 20.94 1n3n s ALA 66 CO -0.10 0.56 0.36 -3.38 0.00 0.00 0.00 175.76 173.21 1n3n s HIS 67 N -0.86 0.42 0.00 0.00 -3.43 -0.16 0.50 115.29 111.77 1n3n s HIS 67 Ca 0.14 -0.77 -0.28 0.00 -0.80 0.00 0.00 55.06 53.35 1n3n s HIS 67 Cb -0.12 0.02 0.10 0.00 -1.43 0.00 0.00 32.58 31.15 1n3n s HIS 67 CO 0.03 -0.84 0.87 -0.08 -2.00 0.00 0.00 174.74 172.73 1n3n s THR 68 N -4.00 0.00 0.48 -5.38 -1.32 -0.52 -1.39 115.64 103.51 1n3n s THR 68 Ca 0.21 0.00 -0.20 0.00 -1.21 0.00 0.00 61.69 60.49 1n3n s THR 68 Cb 0.02 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.92 1n3n s THR 68 CO 0.05 0.00 1.03 -1.61 -2.21 0.00 0.00 174.62 171.87 1n3n s GLU 69 N -3.10 3.84 -0.15 7.08 2.02 -1.26 0.47 118.70 127.60 1n3n s GLU 69 Ca 0.04 1.31 -0.34 0.00 0.02 0.00 0.00 54.97 56.01 1n3n s GLU 69 Cb -0.01 -2.10 0.13 0.00 0.10 0.00 0.00 34.13 32.25 1n3n s GLU 69 CO -0.09 -0.39 1.22 -0.59 0.02 0.00 0.00 175.26 175.43 1n3n s PHE 70 N -2.04 -0.11 -0.23 1.61 -0.71 -1.16 -4.81 117.98 110.53 1n3n s PHE 70 Ca 0.66 0.05 -0.03 0.00 -1.04 0.00 0.00 56.93 56.57 1n3n s PHE 70 Cb -0.15 0.52 0.07 0.00 -1.21 0.00 0.00 43.02 42.25 1n3n s PHE 70 CO 0.20 -0.23 0.07 0.99 -1.34 0.00 0.00 175.22 174.91 1n3n s THR 71 N -2.44 0.38 0.18 -4.49 2.01 -1.26 -1.23 115.64 108.79 1n3n s THR 71 Ca 0.10 -0.67 -0.33 0.00 0.31 0.00 0.00 61.69 61.11 1n3n s THR 71 Cb 0.00 -1.05 -0.13 0.00 0.01 0.00 0.00 72.50 71.33 1n3n s THR 71 CO -0.04 -0.39 1.66 -0.81 -0.69 0.00 0.00 174.62 174.35 1n3n n PRO 72 N 5.09 2.46 -0.64 4.92 -0.04 -1.26 -4.74 135.00 140.79 1n3n n PRO 72 Ca -0.07 0.89 0.00 0.00 -0.04 0.00 0.00 63.50 64.28 1n3n n PRO 72 Cb 0.46 -2.70 0.00 0.00 -0.04 0.00 0.00 33.50 31.22 1n3n n PRO 72 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1n3n n THR 73 N 3.75 0.00 0.44 0.52 -2.24 -1.26 -2.94 114.28 112.55 1n3n n THR 73 Ca 0.17 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 62.02 1n3n n THR 73 Cb 0.32 -0.70 -0.10 0.00 -2.10 0.00 0.00 70.33 67.75 1n3n n THR 73 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1n3n n GLU 74 N -0.34 1.35 -0.00 -0.78 1.02 -1.26 -4.57 120.64 116.05 1n3n n GLU 74 Ca 0.00 -0.06 0.03 0.00 -0.02 0.00 0.00 57.16 57.11 1n3n n GLU 74 Cb 0.00 -1.29 -0.04 0.00 -0.02 0.00 0.00 31.44 30.09 1n3n n GLU 74 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1n3n n THR 75 N -1.64 0.00 -1.93 2.62 -1.04 -1.26 -5.01 114.28 106.02 1n3n n THR 75 Ca 0.01 -0.13 -0.42 0.00 -2.04 0.00 0.00 64.05 61.47 1n3n n THR 75 Cb 0.31 0.39 -0.02 0.00 -1.82 0.00 0.00 70.33 69.19 1n3n n THR 75 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1n3n s ASP 76 N -2.59 6.57 -0.96 8.00 1.01 -1.26 -4.96 116.67 122.48 1n3n s ASP 76 Ca -0.02 2.70 -0.05 0.00 0.71 0.00 0.00 52.55 55.90 1n3n s ASP 76 Cb 0.03 -2.61 0.24 0.00 1.01 0.00 0.00 42.92 41.59 1n3n s ASP 76 CO 0.23 -0.79 0.88 0.28 0.21 0.00 0.00 175.17 175.97 1n3n s THR 77 N 0.47 4.95 0.27 -1.27 -1.32 -1.26 -4.83 115.64 112.65 1n3n s THR 77 Ca 0.65 -3.63 -0.29 0.00 -1.21 0.00 0.00 61.69 57.20 1n3n s THR 77 Cb -0.44 -4.03 -0.09 0.00 -1.51 0.00 0.00 72.50 66.43 1n3n s THR 77 CO 0.39 -1.11 1.20 -0.31 -2.21 0.00 0.00 174.62 172.58 1n3n s TYR 78 N -1.21 3.36 0.31 9.09 2.02 -1.26 -2.54 117.35 127.11 1n3n s TYR 78 Ca 0.28 1.51 -0.13 0.00 -0.37 0.00 0.00 57.07 58.36 1n3n s TYR 78 Cb -0.09 -3.47 0.02 0.00 -0.40 0.00 0.00 41.96 38.02 1n3n s TYR 78 CO -0.10 -1.21 0.61 0.00 -1.57 0.00 0.00 175.55 173.27 1n3n s ALA 79 N -0.81 -0.33 -0.05 3.71 0.00 -0.82 -0.86 121.76 122.60 1n3n s ALA 79 Ca 0.49 -0.88 0.00 0.00 0.00 0.00 0.00 51.96 51.56 1n3n s ALA 79 Cb -0.35 0.94 0.02 0.00 0.00 0.00 0.00 23.12 23.74 1n3n s ALA 79 CO 0.43 -0.91 -0.02 0.00 0.00 0.00 0.00 175.76 175.26 1n3n s ARG 81 N 1.34 3.21 -0.21 0.00 3.52 0.33 -1.34 118.95 125.80 1n3n s ARG 81 Ca -0.05 -0.58 0.01 0.00 -0.13 0.00 0.00 55.73 54.98 1n3n s ARG 81 Cb -0.13 -2.69 0.04 0.00 -1.56 0.00 0.00 34.95 30.61 1n3n s ARG 81 CO -0.02 0.40 -0.12 0.08 -0.81 0.00 0.00 175.30 174.83 1n3n s VAL 82 N -0.11 1.84 0.15 7.11 1.01 -0.00 -0.98 120.40 129.41 1n3n s VAL 82 Ca 0.01 -1.18 -0.10 0.00 0.00 0.00 0.00 61.98 60.70 1n3n s VAL 82 Cb -0.13 -1.90 -0.06 0.00 0.00 0.00 0.00 36.38 34.29 1n3n s VAL 82 CO 0.03 0.16 0.48 -0.75 0.00 0.00 0.00 175.10 175.01 1n3n s LYS 83 N 1.30 3.82 -0.23 2.72 2.20 0.07 -2.80 119.74 126.81 1n3n s LYS 83 Ca -0.03 0.26 -0.29 0.00 -0.36 0.00 0.00 55.97 55.55 1n3n s LYS 83 Cb -0.17 -2.87 0.16 0.00 -1.51 0.00 0.00 37.83 33.44 1n3n s LYS 83 CO -0.08 0.46 1.19 -1.58 -0.36 0.00 0.00 175.35 174.98 1n3n s HIS 84 N -1.56 -0.21 0.46 4.03 2.46 -1.26 -1.79 115.29 117.42 1n3n s HIS 84 Ca 0.39 0.39 0.12 0.00 0.47 0.00 0.00 55.06 56.43 1n3n s HIS 84 Cb -0.13 0.46 1.06 0.00 -0.13 0.00 0.00 32.58 33.84 1n3n s HIS 84 CO 0.20 -0.18 2.09 -0.44 -2.47 0.00 0.00 174.74 173.94 1n3n h ASP 85 N 2.52 0.25 0.22 9.88 3.32 -1.94 -1.49 116.42 129.18 1n3n h ASP 85 Ca -0.15 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.89 1n3n h ASP 85 Cb 1.18 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.67 1n3n h ASP 85 CO 0.25 0.18 0.00 -1.54 -1.72 0.00 0.00 179.24 176.41 1n3n n SER 86 N -4.50 0.00 -4.20 6.45 3.41 -1.26 -4.58 113.62 108.94 1n3n n SER 86 Ca 0.01 0.25 -0.24 0.00 -0.26 0.00 0.00 58.87 58.63 1n3n n SER 86 Cb 0.11 -0.35 -0.14 0.00 -0.26 0.00 0.00 64.21 63.57 1n3n n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1n3n s MET 87 N -2.69 1.27 0.03 4.33 -1.94 -0.56 -4.73 119.30 115.00 1n3n s MET 87 Ca 0.08 -0.81 -0.12 0.00 -1.71 0.00 0.00 55.69 53.13 1n3n s MET 87 Cb 0.06 -1.32 -0.33 0.00 2.01 0.00 0.00 34.83 35.25 1n3n s MET 87 CO 0.15 0.34 0.98 0.00 -0.01 0.00 0.00 175.02 176.48 1n3n h ALA 88 N 5.10 -0.05 -3.96 3.03 0.00 -1.81 -3.43 119.26 118.14 1n3n h ALA 88 Ca -0.40 -0.91 -0.61 0.00 0.00 0.00 0.00 54.91 52.99 1n3n h ALA 88 Cb 1.16 0.18 -0.24 0.00 0.00 0.00 0.00 17.79 18.90 1n3n h ALA 88 CO 0.45 0.82 -0.85 -2.00 0.00 0.00 0.00 179.25 177.67 1n3n s GLU 89 N -2.61 1.38 1.05 0.00 2.56 -1.26 -5.07 118.70 114.75 1n3n s GLU 89 Ca -0.09 -1.10 -0.17 0.00 0.00 0.00 0.00 54.97 53.61 1n3n s GLU 89 Cb 0.05 -1.61 0.10 0.00 2.00 0.00 0.00 34.13 34.67 1n3n s GLU 89 CO 0.92 0.40 -0.03 -2.30 -0.56 0.00 0.00 175.26 173.68 1n3n n PRO 90 N 1.45 -1.73 -3.80 4.30 -0.02 -1.26 -4.94 135.00 128.99 1n3n n PRO 90 Ca -0.18 -0.50 -0.19 0.00 -2.02 0.00 0.00 63.50 60.61 1n3n n PRO 90 Cb 0.53 -1.50 -0.17 0.00 -0.02 0.00 0.00 33.50 32.34 1n3n n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n3n s LYS 91 N -3.27 0.19 -0.06 -0.52 2.20 -1.12 -4.96 119.74 112.20 1n3n s LYS 91 Ca 0.44 0.19 0.04 0.00 -0.36 0.00 0.00 55.97 56.28 1n3n s LYS 91 Cb -0.06 -0.54 -0.02 0.00 -1.51 0.00 0.00 37.83 35.70 1n3n s LYS 91 CO 0.50 -0.23 -0.17 0.99 -0.36 0.00 0.00 175.35 176.08 1n3n s THR 92 N 1.54 2.81 -0.04 3.43 2.01 -1.26 -0.82 115.64 123.30 1n3n s THR 92 Ca -0.03 -0.81 0.01 0.00 0.31 0.00 0.00 61.69 61.18 1n3n s THR 92 Cb -0.13 -2.09 0.02 0.00 0.01 0.00 0.00 72.50 70.31 1n3n s THR 92 CO -0.03 0.58 -0.06 0.68 -0.69 0.00 0.00 174.62 175.10 1n3n s VAL 93 N -0.52 0.65 0.19 3.82 -7.23 -0.45 -4.97 120.40 111.90 1n3n s VAL 93 Ca 0.07 -0.21 -0.15 0.00 -1.81 0.00 0.00 61.98 59.88 1n3n s VAL 93 Cb -0.12 -0.63 -0.07 0.00 0.56 0.00 0.00 36.38 36.12 1n3n s VAL 93 CO 0.01 0.24 0.60 -0.31 -0.31 0.00 0.00 175.10 175.33 1n3n s TYR 94 N 0.70 3.58 0.94 2.82 1.51 -1.26 -1.44 117.35 124.21 1n3n s TYR 94 Ca -0.10 1.12 -0.10 0.00 -1.01 0.00 0.00 57.07 56.97 1n3n s TYR 94 Cb -0.13 -2.42 0.16 0.00 -0.11 0.00 0.00 41.96 39.46 1n3n s TYR 94 CO 0.01 0.36 1.14 -0.46 -1.11 0.00 0.00 175.55 175.49 1n3n s TRP 95 N -1.56 1.56 -0.29 2.71 -0.00 -0.04 -4.86 118.94 116.46 1n3n s TRP 95 Ca 0.41 1.74 0.04 0.00 -0.00 0.00 0.00 56.10 58.30 1n3n s TRP 95 Cb -0.15 -3.33 0.19 0.00 -0.00 0.00 0.00 33.47 30.18 1n3n s TRP 95 CO 0.20 -2.96 0.53 0.34 -0.00 0.00 0.00 176.95 175.06 1n3n s ASP 96 N -2.63 -0.94 0.63 5.86 -1.08 -1.26 -4.94 116.67 112.30 1n3n s ASP 96 Ca 0.67 0.05 0.25 0.00 -0.52 0.00 0.00 52.55 53.00 1n3n s ASP 96 Cb -0.23 1.73 1.26 0.00 -1.46 0.00 0.00 42.92 44.22 1n3n s ASP 96 CO 0.59 -0.31 1.70 0.08 0.52 0.00 0.00 175.17 177.75 1n3n h ARG 97 N 8.06 0.00 0.00 4.34 0.11 -1.95 0.34 114.38 125.27 1n3n h ARG 97 Ca -0.05 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.03 1n3n h ARG 97 Cb 1.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.25 1n3n h ARG 97 CO 0.20 0.00 -0.76 -0.44 0.10 0.00 0.00 179.97 179.06 1n3n h ASP 98 N 0.00 0.00 -0.03 0.08 3.32 -2.00 -3.46 116.42 114.33 1n3n h ASP 98 Ca 0.13 -0.09 0.00 0.00 0.02 0.00 0.00 57.03 57.09 1n3n h ASP 98 Cb 1.31 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.86 1n3n h ASP 98 CO -0.00 0.05 0.00 0.23 -1.72 0.00 0.00 179.24 177.79