#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 0.90 -3.40 9.51 6.02 -1.26 -4.74 117.38 124.41 1n3n n GLN 2 Ca 0.00 -2.69 -0.05 0.00 -0.01 0.00 0.00 57.00 54.25 1n3n n GLN 2 Cb 0.00 1.03 -0.06 0.00 1.02 0.00 0.00 30.24 32.23 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 -3.28 0.43 -0.01 -1.09 1.02 -0.90 -4.93 119.74 110.97 1n3n s LYS 3 Ca 0.07 0.87 -0.30 0.00 0.02 0.00 0.00 55.97 56.63 1n3n s LYS 3 Cb 0.00 0.12 -0.08 0.00 -0.52 0.00 0.00 37.83 37.35 1n3n s LYS 3 CO 0.05 -0.50 1.93 0.99 -0.92 0.00 0.00 175.35 176.89 1n3n s THR 4 N 2.68 3.14 0.28 2.17 2.01 -1.26 -3.03 115.64 121.63 1n3n s THR 4 Ca 0.10 0.17 -0.30 0.00 0.31 0.00 0.00 61.69 61.96 1n3n s THR 4 Cb -0.14 -3.12 -0.12 0.00 0.01 0.00 0.00 72.50 69.13 1n3n s THR 4 CO -0.17 -0.02 1.54 -0.81 -0.69 0.00 0.00 174.62 174.47 1n3n n PRO 5 N 7.60 2.51 -3.44 4.92 -0.04 -1.26 -4.68 135.00 140.61 1n3n n PRO 5 Ca 0.20 0.89 -0.40 0.00 -0.04 0.00 0.00 63.50 64.15 1n3n n PRO 5 Cb 0.42 -2.64 -0.10 0.00 -0.04 0.00 0.00 33.50 31.14 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 -0.45 3.60 0.15 0.54 -1.52 0.34 -4.88 119.66 117.43 1n3n s GLN 6 Ca 0.65 -0.43 -0.01 0.00 -1.95 0.00 0.00 55.36 53.62 1n3n s GLN 6 Cb -0.54 -3.79 -0.04 0.00 -0.22 0.00 0.00 33.01 28.42 1n3n s GLN 6 CO 0.49 -0.47 0.34 0.42 -0.25 0.00 0.00 175.29 175.81 1n3n s ILE 7 N 1.94 5.24 -0.15 1.08 1.01 -1.26 -1.49 121.20 127.59 1n3n s ILE 7 Ca 0.10 -0.30 -0.07 0.00 0.00 0.00 0.00 60.65 60.39 1n3n s ILE 7 Cb -0.17 -3.69 0.06 0.00 0.01 0.00 0.00 42.46 38.68 1n3n s ILE 7 CO 0.11 -0.05 0.33 -1.10 0.00 0.00 0.00 174.94 174.24 1n3n s GLN 8 N -2.98 0.28 -0.05 2.79 -0.21 -0.68 -4.95 119.66 113.85 1n3n s GLN 8 Ca 0.38 0.73 0.04 0.00 0.02 0.00 0.00 55.36 56.53 1n3n s GLN 8 Cb -0.12 -0.01 -0.03 0.00 1.00 0.00 0.00 33.01 33.86 1n3n s GLN 8 CO 0.28 -0.19 -0.15 0.08 -2.12 0.00 0.00 175.29 173.19 1n3n s VAL 9 N 1.68 3.01 -0.16 1.09 1.01 -1.26 0.27 120.40 126.04 1n3n s VAL 9 Ca -0.07 -0.74 -0.30 0.00 0.00 0.00 0.00 61.98 60.87 1n3n s VAL 9 Cb -0.10 -2.18 0.14 0.00 0.00 0.00 0.00 36.38 34.24 1n3n s VAL 9 CO -0.11 0.59 1.07 -0.72 0.00 0.00 0.00 175.10 175.93 1n3n s TYR 10 N -0.67 -0.28 0.55 5.22 1.13 -0.43 -4.59 117.35 118.28 1n3n s TYR 10 Ca 0.10 0.40 -0.12 0.00 -1.41 0.00 0.00 57.07 56.04 1n3n s TYR 10 Cb -0.11 0.48 -0.05 0.00 -1.10 0.00 0.00 41.96 41.18 1n3n s TYR 10 CO 0.01 -0.30 0.96 -1.54 -2.51 0.00 0.00 175.55 172.16 1n3n s SER 11 N -1.46 6.36 -0.02 -0.18 1.04 -1.26 0.16 113.70 118.35 1n3n s SER 11 Ca 0.03 1.36 -0.20 0.00 0.48 0.00 0.00 55.95 57.62 1n3n s SER 11 Cb -0.01 -2.44 -0.12 0.00 0.10 0.00 0.00 66.02 63.56 1n3n s SER 11 CO -0.02 -0.71 0.86 -0.09 0.98 0.00 0.00 173.24 174.26 1n3n h ARG 12 N 0.22 -0.63 -6.44 4.02 2.43 -0.92 -3.46 114.38 109.61 1n3n h ARG 12 Ca -0.45 0.04 -0.45 0.00 -0.81 0.00 0.00 59.98 58.31 1n3n h ARG 12 Cb 1.19 0.14 0.01 0.00 -0.42 0.00 0.00 29.97 30.89 1n3n h ARG 12 CO 0.62 -0.38 -0.26 -1.01 -1.51 0.00 0.00 179.97 177.42 1n3n s HIS 13 N -3.92 3.26 0.22 2.20 3.76 -1.26 -5.03 115.29 114.53 1n3n s HIS 13 Ca -0.11 0.03 -0.32 0.00 -0.15 0.00 0.00 55.06 54.51 1n3n s HIS 13 Cb 0.01 -1.99 -0.14 0.00 1.11 0.00 0.00 32.58 31.57 1n3n s HIS 13 CO 0.35 -0.01 1.37 -2.30 -0.85 0.00 0.00 174.74 173.30 1n3n n PRO 14 N -1.75 1.87 -2.16 8.40 -0.02 -1.26 -4.87 135.00 135.21 1n3n n PRO 14 Ca -0.02 0.67 -0.42 0.00 -2.02 0.00 0.00 63.50 61.71 1n3n n PRO 14 Cb 0.57 -2.30 -0.03 0.00 -0.02 0.00 0.00 33.50 31.72 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 -0.30 4.33 -0.32 0.52 0.04 -1.26 -5.01 135.00 133.01 1n3n s PRO 15 Ca 0.70 2.10 -0.02 0.00 0.04 0.00 0.00 61.00 63.82 1n3n s PRO 15 Cb -0.69 -3.22 0.11 0.00 0.04 0.00 0.00 34.50 30.75 1n3n s PRO 15 CO 0.49 -0.38 0.16 -2.00 0.04 0.00 0.00 177.00 175.31 1n3n s GLU 16 N 0.60 0.41 -0.18 4.56 2.12 -1.26 -5.10 118.70 119.85 1n3n s GLU 16 Ca 0.62 -0.91 -0.40 0.00 0.36 0.00 0.00 54.97 54.64 1n3n s GLU 16 Cb -0.37 -1.35 -0.19 0.00 0.26 0.00 0.00 34.13 32.48 1n3n s GLU 16 CO 0.34 -1.08 1.18 0.09 -0.54 0.00 0.00 175.26 175.24 1n3n n ASN 17 N 4.74 0.42 0.00 -1.70 3.02 -1.26 0.25 115.26 120.74 1n3n n ASN 17 Ca 0.01 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 1n3n n ASN 17 Cb 0.40 -0.84 0.00 0.00 -0.61 0.00 0.00 39.78 38.73 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 2.28 3.01 3.82 7.41 0.00 -0.69 -5.00 105.19 116.02 1n3n n GLY 18 Ca 0.22 -0.35 -0.38 0.00 0.00 0.00 0.00 46.02 45.51 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 4.11 1.34 1.61 2.20 0.14 -4.97 119.74 124.17 1n3n s LYS 19 Ca 0.00 0.64 -0.20 0.00 -0.36 0.00 0.00 55.97 56.05 1n3n s LYS 19 Cb 0.00 -3.18 0.34 0.00 -1.51 0.00 0.00 37.83 33.48 1n3n s LYS 19 CO 0.00 0.62 0.97 -2.14 -0.36 0.00 0.00 175.35 174.44 1n3n s PRO 20 N -1.27 -2.27 0.00 4.03 0.02 -1.26 -4.28 135.00 129.96 1n3n s PRO 20 Ca 0.30 0.28 0.00 0.00 0.02 0.00 0.00 61.00 61.60 1n3n s PRO 20 Cb -0.18 -1.44 0.00 0.00 0.02 0.00 0.00 34.50 32.90 1n3n s PRO 20 CO 0.18 -4.48 0.00 -1.71 -0.33 0.00 0.00 177.00 170.66 1n3n n ASN 21 N -5.37 0.00 -3.95 2.53 2.85 -0.36 -4.88 115.26 106.07 1n3n n ASN 21 Ca 0.10 0.00 -0.18 0.00 -0.11 0.00 0.00 54.58 54.39 1n3n n ASN 21 Cb 0.59 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.46 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 -3.00 0.51 -0.23 -1.44 -1.09 -1.26 -2.76 121.20 111.93 1n3n s ILE 22 Ca 0.00 -0.23 -0.05 0.00 -2.23 0.00 0.00 60.65 58.14 1n3n s ILE 22 Cb 0.00 -0.46 -0.02 0.00 -1.58 0.00 0.00 42.46 40.40 1n3n s ILE 22 CO 0.00 0.17 0.01 -0.22 -1.23 0.00 0.00 174.94 173.67 1n3n s LEU 23 N 0.15 3.19 -0.10 2.97 2.96 0.13 -0.14 118.68 127.85 1n3n s LEU 23 Ca -0.02 -0.27 -0.04 0.00 -0.22 0.00 0.00 54.13 53.58 1n3n s LEU 23 Cb -0.06 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 1n3n s LEU 23 CO -0.00 -0.00 0.07 0.20 -1.32 0.00 0.00 176.35 175.29 1n3n s ASN 24 N 1.39 5.78 -0.31 3.68 0.01 0.12 -1.80 114.94 123.82 1n3n s ASN 24 Ca 0.05 0.30 0.01 0.00 -0.71 0.00 0.00 52.86 52.50 1n3n s ASN 24 Cb -0.15 -1.76 0.07 0.00 0.41 0.00 0.00 41.25 39.83 1n3n s ASN 24 CO 0.01 0.39 -0.00 0.00 -1.51 0.00 0.00 177.10 175.99 1n3n s TYR 26 N 1.12 3.17 -0.17 0.00 5.04 0.14 -1.88 117.35 124.77 1n3n s TYR 26 Ca -0.02 -0.89 -0.08 0.00 -2.44 0.00 0.00 57.07 53.65 1n3n s TYR 26 Cb -0.20 -3.46 -0.04 0.00 0.35 0.00 0.00 41.96 38.60 1n3n s TYR 26 CO -0.04 -0.95 0.10 0.08 -1.34 0.00 0.00 175.55 173.39 1n3n s VAL 27 N 2.01 5.10 0.37 3.14 1.01 -0.79 -1.69 120.40 129.54 1n3n s VAL 27 Ca 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 61.98 62.10 1n3n s VAL 27 Cb -0.24 -3.28 0.01 0.00 0.00 0.00 0.00 36.38 32.87 1n3n s VAL 27 CO 0.07 0.50 0.52 0.42 0.00 0.00 0.00 175.10 176.61 1n3n s THR 28 N -0.01 0.00 -2.09 3.92 -4.23 -0.55 -1.37 115.64 111.30 1n3n s THR 28 Ca 0.08 -1.55 0.00 0.00 -1.18 0.00 0.00 61.69 59.04 1n3n s THR 28 Cb -0.12 -2.72 0.00 0.00 1.34 0.00 0.00 72.50 71.00 1n3n s THR 28 CO 0.00 0.00 0.00 1.67 -0.54 0.00 0.00 174.62 175.75 1n3n n GLN 29 N -0.60 -1.49 -3.94 3.99 -0.06 -1.13 -0.50 117.38 113.64 1n3n n GLN 29 Ca 0.00 1.17 -0.22 0.00 -2.00 0.00 0.00 57.00 55.95 1n3n n GLN 29 Cb 0.61 -5.59 -0.04 0.00 -4.06 0.00 0.00 30.24 21.16 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 -2.77 2.88 -0.29 3.69 -0.71 -1.16 -4.34 117.98 115.28 1n3n s PHE 30 Ca 0.00 -0.29 -0.24 0.00 -1.04 0.00 0.00 56.93 55.36 1n3n s PHE 30 Cb 0.00 -1.68 0.17 0.00 -1.21 0.00 0.00 43.02 40.30 1n3n s PHE 30 CO 0.00 0.29 1.28 -1.58 -1.34 0.00 0.00 175.22 173.87 1n3n s HIS 31 N -2.31 -0.21 1.15 3.49 2.46 -1.17 -1.31 115.29 117.38 1n3n s HIS 31 Ca 0.39 0.50 -0.13 0.00 0.47 0.00 0.00 55.06 56.29 1n3n s HIS 31 Cb -0.05 0.41 0.26 0.00 -0.13 0.00 0.00 32.58 33.07 1n3n s HIS 31 CO 0.25 -0.10 0.94 -0.35 -2.47 0.00 0.00 174.74 173.01 1n3n n PRO 32 N 1.96 -2.19 0.29 2.88 -0.04 -1.26 -2.12 135.00 134.52 1n3n n PRO 32 Ca -0.12 -0.61 0.17 0.00 -0.04 0.00 0.00 63.50 62.91 1n3n n PRO 32 Cb 0.57 -2.15 0.84 0.00 -0.04 0.00 0.00 33.50 32.71 1n3n n PRO 32 CO 0.00 0.00 0.00 -1.35 -0.04 0.00 0.00 175.50 174.11 1n3n h PRO 33 N -2.56 0.00 -6.38 0.54 0.11 -1.99 -3.44 132.00 118.28 1n3n h PRO 33 Ca -0.59 0.00 -0.53 0.00 0.11 0.00 0.00 66.00 64.99 1n3n h PRO 33 Cb 1.33 0.00 0.02 0.00 0.11 0.00 0.00 31.00 32.45 1n3n h PRO 33 CO 0.47 0.05 1.12 -1.58 -0.21 0.00 0.00 178.00 177.86 1n3n s HIS 34 N -3.99 1.87 -0.11 0.65 2.46 -1.26 -4.96 115.29 109.94 1n3n s HIS 34 Ca -0.02 -0.04 -0.13 0.00 0.47 0.00 0.00 55.06 55.34 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 0.53 -4.62 0.35 -1.50 -2.47 0.00 0.00 174.74 167.02 1n3n s ILE 35 N 3.63 0.01 -0.17 0.89 2.07 -1.26 -4.64 121.20 121.73 1n3n s ILE 35 Ca 0.80 -0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.93 1n3n s ILE 35 Cb -0.40 -0.51 -0.02 0.00 0.13 0.00 0.00 42.46 41.65 1n3n s ILE 35 CO 0.35 -0.04 -0.04 -1.61 -1.91 0.00 0.00 174.94 171.69 1n3n s GLU 36 N -0.05 3.58 -0.14 3.50 2.02 -0.74 -5.00 118.70 121.87 1n3n s GLU 36 Ca -0.02 -0.56 -0.01 0.00 0.02 0.00 0.00 54.97 54.40 1n3n s GLU 36 Cb -0.03 -2.92 0.04 0.00 0.10 0.00 0.00 34.13 31.32 1n3n s GLU 36 CO 0.01 0.14 -0.04 0.42 0.02 0.00 0.00 175.26 175.81 1n3n s ILE 37 N 0.62 0.94 -0.08 -1.63 1.01 -1.26 -0.38 121.20 120.42 1n3n s ILE 37 Ca -0.03 -0.45 0.02 0.00 0.00 0.00 0.00 60.65 60.19 1n3n s ILE 37 Cb -0.15 -1.11 -0.02 0.00 0.01 0.00 0.00 42.46 41.19 1n3n s ILE 37 CO 0.02 0.17 -0.14 -1.10 0.00 0.00 0.00 174.94 173.90 1n3n s GLN 38 N 1.72 2.84 -0.10 2.79 -0.21 -0.29 -5.02 119.66 121.38 1n3n s GLN 38 Ca 0.02 -0.69 -0.01 0.00 0.02 0.00 0.00 55.36 54.71 1n3n s GLN 38 Cb -0.14 -2.48 -0.03 0.00 1.00 0.00 0.00 33.01 31.36 1n3n s GLN 38 CO -0.08 0.47 -0.07 -1.64 -2.12 0.00 0.00 175.29 171.86 1n3n s MET 39 N -0.34 3.12 0.25 2.91 -1.94 -1.26 -0.74 119.30 121.31 1n3n s MET 39 Ca 0.03 -0.57 0.11 0.00 -1.71 0.00 0.00 55.69 53.55 1n3n s MET 39 Cb -0.13 -2.68 -0.05 0.00 2.01 0.00 0.00 34.83 33.99 1n3n s MET 39 CO 0.02 0.46 -0.14 -0.51 -0.01 0.00 0.00 175.02 174.84 1n3n s LEU 40 N -0.25 2.78 -0.21 -0.03 1.43 0.22 0.20 118.68 122.81 1n3n s LEU 40 Ca 0.03 -0.84 -0.04 0.00 -1.03 0.00 0.00 54.13 52.26 1n3n s LEU 40 Cb -0.13 -1.35 0.07 0.00 0.03 0.00 0.00 46.19 44.81 1n3n s LEU 40 CO 0.03 0.05 0.08 -0.75 0.23 0.00 0.00 176.35 175.99 1n3n s LYS 41 N -3.30 0.36 -1.36 1.70 2.20 -0.29 -2.10 119.74 116.95 1n3n s LYS 41 Ca 0.28 -0.38 -0.08 0.00 -0.36 0.00 0.00 55.97 55.42 1n3n s LYS 41 Cb -0.06 -1.82 0.01 0.00 -1.51 0.00 0.00 37.83 34.45 1n3n s LYS 41 CO 0.15 -0.76 1.15 0.09 -0.36 0.00 0.00 175.35 175.63 1n3n n ASN 42 N 5.15 -5.82 0.00 1.43 3.02 -0.03 -2.38 115.26 116.63 1n3n n ASN 42 Ca -0.07 -0.57 0.00 0.00 -0.03 0.00 0.00 54.58 53.91 1n3n n ASN 42 Cb 0.46 -4.95 0.00 0.00 -0.61 0.00 0.00 39.78 34.69 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 -1.91 2.99 3.83 7.41 0.00 -1.26 -4.99 105.19 111.26 1n3n n GLY 43 Ca -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.05 4.06 0.25 1.61 -2.85 -1.00 -5.02 119.74 116.74 1n3n s LYS 44 Ca 0.00 0.58 -0.30 0.00 -1.00 0.00 0.00 55.97 55.25 1n3n s LYS 44 Cb 0.00 -3.11 -0.09 0.00 -2.06 0.00 0.00 37.83 32.57 1n3n s LYS 44 CO 0.00 0.58 1.26 0.21 0.10 0.00 0.00 175.35 177.51 1n3n s LYS 45 N -1.46 4.43 -0.10 1.78 2.20 -1.26 -1.13 119.74 124.20 1n3n s LYS 45 Ca 0.32 2.04 -0.22 0.00 -0.36 0.00 0.00 55.97 57.75 1n3n s LYS 45 Cb -0.17 -3.16 -0.04 0.00 -1.51 0.00 0.00 37.83 32.95 1n3n s LYS 45 CO 0.18 -0.14 0.65 0.42 -0.36 0.00 0.00 175.35 176.10 1n3n s ILE 46 N -0.47 5.07 0.00 5.43 1.01 0.13 -4.88 121.20 127.49 1n3n s ILE 46 Ca 0.52 1.31 0.00 0.00 0.00 0.00 0.00 60.65 62.49 1n3n s ILE 46 Cb -0.36 -3.98 0.00 0.00 0.01 0.00 0.00 42.46 38.12 1n3n s ILE 46 CO 0.43 0.25 0.21 -0.81 0.00 0.00 0.00 174.94 175.01 1n3n n PRO 47 N 3.94 0.00 -2.18 2.79 -0.04 -1.26 -4.50 135.00 133.74 1n3n n PRO 47 Ca -0.02 0.01 -0.31 0.00 -0.04 0.00 0.00 63.50 63.14 1n3n n PRO 47 Cb 0.51 -0.71 -0.05 0.00 -0.04 0.00 0.00 33.50 33.22 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 -0.42 2.83 -0.23 0.54 1.02 -1.26 -4.93 119.74 117.29 1n3n s LYS 48 Ca 0.00 -0.72 -0.06 0.00 0.02 0.00 0.00 55.97 55.21 1n3n s LYS 48 Cb 0.00 -5.18 -0.02 0.00 -0.52 0.00 0.00 37.83 32.10 1n3n s LYS 48 CO 0.00 -3.20 0.03 0.08 -0.92 0.00 0.00 175.35 171.34 1n3n s VAL 49 N 8.92 4.00 0.08 3.17 1.01 -1.26 -4.85 120.40 131.47 1n3n s VAL 49 Ca 0.64 -0.28 -0.31 0.00 0.00 0.00 0.00 61.98 62.03 1n3n s VAL 49 Cb -0.04 -2.85 -0.06 0.00 0.00 0.00 0.00 36.38 33.44 1n3n s VAL 49 CO 0.01 0.38 1.24 -1.61 0.00 0.00 0.00 175.10 175.11 1n3n s GLU 50 N 1.43 4.41 -0.15 2.72 0.41 -0.43 -4.89 118.70 122.21 1n3n s GLU 50 Ca 0.05 1.84 0.02 0.00 -0.41 0.00 0.00 54.97 56.47 1n3n s GLU 50 Cb -0.15 -3.32 0.01 0.00 -1.78 0.00 0.00 34.13 28.90 1n3n s GLU 50 CO 0.01 -0.28 -0.20 1.41 -0.49 0.00 0.00 175.26 175.71 1n3n s MET 51 N 0.97 2.86 1.20 1.61 1.75 -1.26 -0.73 119.30 125.70 1n3n s MET 51 Ca 0.59 -0.79 -0.17 0.00 -1.25 0.00 0.00 55.69 54.08 1n3n s MET 51 Cb -0.31 -2.38 0.29 0.00 2.84 0.00 0.00 34.83 35.26 1n3n s MET 51 CO 0.30 -0.09 1.04 -1.54 -0.65 0.00 0.00 175.02 174.07 1n3n s SER 52 N 1.02 0.81 0.14 1.11 1.04 -0.89 -4.99 113.70 111.94 1n3n s SER 52 Ca -0.03 1.04 -0.06 0.00 0.48 0.00 0.00 55.95 57.39 1n3n s SER 52 Cb -0.15 -1.57 -0.06 0.00 0.10 0.00 0.00 66.02 64.35 1n3n s SER 52 CO -0.06 -4.24 0.39 -1.81 0.98 0.00 0.00 173.24 168.50 1n3n s ASP 53 N -3.23 6.52 -0.48 7.02 1.01 -1.26 -4.79 116.67 121.46 1n3n s ASP 53 Ca 0.68 0.64 -0.44 0.00 0.71 0.00 0.00 52.55 54.15 1n3n s ASP 53 Cb -0.17 -2.11 -0.19 0.00 1.01 0.00 0.00 42.92 41.46 1n3n s ASP 53 CO 0.59 0.06 1.75 0.80 0.21 0.00 0.00 175.17 178.58 1n3n n MET 54 N 0.20 0.00 -4.30 8.23 0.00 -1.26 -4.93 117.12 115.06 1n3n n MET 54 Ca -0.03 0.00 -0.16 0.00 0.00 0.00 0.00 57.70 57.51 1n3n n MET 54 Cb 0.52 -1.43 -0.10 0.00 0.00 0.00 0.00 33.22 32.21 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 4.08 1.12 0.12 6.12 0.01 -1.24 -5.03 113.70 118.87 1n3n s SER 55 Ca 1.06 -1.45 -0.19 0.00 1.31 0.00 0.00 55.95 56.68 1n3n s SER 55 Cb -1.43 0.28 0.05 0.00 0.21 0.00 0.00 66.02 65.13 1n3n s SER 55 CO 0.72 -0.81 0.49 0.72 0.41 0.00 0.00 173.24 174.77 1n3n s PHE 56 N -3.78 -0.36 0.46 2.43 -0.12 -1.26 -2.54 117.98 112.82 1n3n s PHE 56 Ca 0.37 0.14 0.06 0.00 -0.05 0.00 0.00 56.93 57.45 1n3n s PHE 56 Cb 0.07 0.37 -0.03 0.00 -0.63 0.00 0.00 43.02 42.80 1n3n s PHE 56 CO 0.15 -0.74 0.16 -1.12 -0.05 0.00 0.00 175.22 173.62 1n3n s SER 57 N -2.63 4.33 0.38 1.98 0.01 -0.24 -4.92 113.70 112.60 1n3n s SER 57 Ca 0.01 -1.28 0.23 0.00 1.31 0.00 0.00 55.95 56.23 1n3n s SER 57 Cb 0.00 -0.07 1.35 0.00 0.21 0.00 0.00 66.02 67.51 1n3n s SER 57 CO -0.10 -0.71 1.53 0.29 0.41 0.00 0.00 173.24 174.65 1n3n n LYS 58 N -1.31 -0.05 -0.07 12.44 5.02 -1.26 0.20 118.16 133.13 1n3n n LYS 58 Ca -0.06 1.30 0.01 0.00 -2.02 0.00 0.00 58.31 57.55 1n3n n LYS 58 Cb 0.65 -2.40 0.04 0.00 -0.02 0.00 0.00 35.03 33.30 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 -5.04 0.98 -0.10 4.39 5.75 -1.26 -4.85 116.55 116.42 1n3n n ASP 59 Ca 0.37 -2.05 -0.01 0.00 -0.01 0.00 0.00 54.79 53.09 1n3n n ASP 59 Cb 1.33 -0.29 -0.01 0.00 -1.03 0.00 0.00 41.12 41.12 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 -0.09 0.00 -3.95 2.11 5.03 0.55 -5.02 117.44 116.06 1n3n n TRP 60 Ca 0.03 0.00 -0.31 0.00 3.03 0.00 0.00 57.50 60.25 1n3n n TRP 60 Cb 0.21 -0.94 -0.05 0.00 -1.03 0.00 0.00 31.31 29.51 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 -2.14 6.19 0.56 -0.99 1.04 -1.23 -4.80 113.70 112.33 1n3n s SER 61 Ca 0.00 0.21 -0.03 0.00 0.48 0.00 0.00 55.95 56.62 1n3n s SER 61 Cb 0.00 -1.86 0.02 0.00 0.10 0.00 0.00 66.02 64.28 1n3n s SER 61 CO 0.00 0.17 0.83 -0.36 0.98 0.00 0.00 173.24 174.86 1n3n s PHE 62 N -1.48 3.08 -0.08 5.02 0.08 -0.43 -1.08 117.98 123.09 1n3n s PHE 62 Ca 0.34 0.33 -0.29 0.00 0.12 0.00 0.00 56.93 57.42 1n3n s PHE 62 Cb -0.13 -2.71 0.07 0.00 -0.57 0.00 0.00 43.02 39.68 1n3n s PHE 62 CO 0.26 -0.82 0.67 1.52 -0.10 0.00 0.00 175.22 176.75 1n3n s TYR 63 N -2.86 -0.66 0.05 0.36 -0.85 -1.05 -2.84 117.35 109.49 1n3n s TYR 63 Ca 0.54 1.20 0.02 0.00 -0.52 0.00 0.00 57.07 58.32 1n3n s TYR 63 Cb -0.10 0.38 -0.03 0.00 0.38 0.00 0.00 41.96 42.58 1n3n s TYR 63 CO 0.41 -0.57 -0.07 0.42 -1.52 0.00 0.00 175.55 174.23 1n3n s ILE 64 N -0.97 0.54 -0.28 -3.49 1.01 -0.47 -3.64 121.20 113.91 1n3n s ILE 64 Ca -0.10 -1.27 0.00 0.00 0.00 0.00 0.00 60.65 59.29 1n3n s ILE 64 Cb -0.01 -0.84 0.08 0.00 0.01 0.00 0.00 42.46 41.71 1n3n s ILE 64 CO 0.08 -0.51 0.03 -0.22 0.00 0.00 0.00 174.94 174.33 1n3n s LEU 65 N -1.91 2.71 -0.09 2.97 2.96 -1.26 -1.89 118.68 122.17 1n3n s LEU 65 Ca -0.05 -1.49 -0.11 0.00 -0.22 0.00 0.00 54.13 52.26 1n3n s LEU 65 Cb -0.06 -1.09 -0.05 0.00 0.50 0.00 0.00 46.19 45.49 1n3n s LEU 65 CO -0.01 -0.34 0.25 0.00 -1.32 0.00 0.00 176.35 174.94 1n3n s ALA 66 N 1.43 3.76 0.18 5.97 0.00 -0.79 -2.09 121.76 130.22 1n3n s ALA 66 Ca 0.03 -0.47 -0.09 0.00 0.00 0.00 0.00 51.96 51.43 1n3n s ALA 66 Cb -0.18 -2.19 -0.01 0.00 0.00 0.00 0.00 23.12 20.74 1n3n s ALA 66 CO -0.14 0.46 0.30 -3.38 0.00 0.00 0.00 175.76 173.01 1n3n s HIS 67 N -0.72 0.44 -0.04 0.00 -3.43 0.09 0.34 115.29 111.97 1n3n s HIS 67 Ca 0.18 -0.80 -0.29 0.00 -0.80 0.00 0.00 55.06 53.35 1n3n s HIS 67 Cb -0.14 -0.06 0.10 0.00 -1.43 0.00 0.00 32.58 31.06 1n3n s HIS 67 CO 0.07 -0.75 0.88 -0.08 -2.00 0.00 0.00 174.74 172.86 1n3n s THR 68 N -3.99 0.00 0.51 -5.38 -1.32 -0.74 -1.31 115.64 103.40 1n3n s THR 68 Ca 0.19 0.00 -0.20 0.00 -1.21 0.00 0.00 61.69 60.48 1n3n s THR 68 Cb 0.03 -1.00 -0.07 0.00 -1.51 0.00 0.00 72.50 69.94 1n3n s THR 68 CO 0.02 0.00 1.06 -1.61 -2.21 0.00 0.00 174.62 171.88 1n3n s GLU 69 N -2.45 3.67 -0.18 7.08 2.02 -1.26 0.22 118.70 127.80 1n3n s GLU 69 Ca 0.02 1.39 -0.34 0.00 0.02 0.00 0.00 54.97 56.06 1n3n s GLU 69 Cb -0.01 -2.07 0.14 0.00 0.10 0.00 0.00 34.13 32.29 1n3n s GLU 69 CO -0.05 -0.55 1.18 -0.59 0.02 0.00 0.00 175.26 175.28 1n3n s PHE 70 N -1.99 -0.16 -0.27 1.61 -0.71 -1.11 -4.81 117.98 110.54 1n3n s PHE 70 Ca 0.68 0.14 0.01 0.00 -1.04 0.00 0.00 56.93 56.72 1n3n s PHE 70 Cb -0.18 0.51 0.07 0.00 -1.21 0.00 0.00 43.02 42.22 1n3n s PHE 70 CO 0.23 -0.22 -0.01 0.99 -1.34 0.00 0.00 175.22 174.86 1n3n s THR 71 N -2.19 1.57 0.20 -4.49 2.01 -1.26 -1.23 115.64 110.25 1n3n s THR 71 Ca 0.08 -1.46 -0.31 0.00 0.31 0.00 0.00 61.69 60.31 1n3n s THR 71 Cb -0.01 -1.94 -0.11 0.00 0.01 0.00 0.00 72.50 70.45 1n3n s THR 71 CO -0.05 -0.28 1.62 -2.16 -0.69 0.00 0.00 174.62 173.06 1n3n s PRO 72 N 1.34 4.18 0.00 4.92 0.04 -1.26 -4.75 135.00 139.46 1n3n s PRO 72 Ca -0.00 2.47 0.00 0.00 0.04 0.00 0.00 61.00 63.51 1n3n s PRO 72 Cb -0.19 -3.10 0.00 0.00 0.04 0.00 0.00 34.50 31.25 1n3n s PRO 72 CO -0.09 -0.65 0.00 0.25 0.04 0.00 0.00 177.00 176.55 1n3n n THR 73 N 3.60 0.00 0.77 1.26 -2.24 -1.26 -1.71 114.28 114.70 1n3n n THR 73 Ca 0.13 0.00 0.09 0.00 -2.27 0.00 0.00 64.05 62.00 1n3n n THR 73 Cb 0.37 -0.55 -0.11 0.00 -2.10 0.00 0.00 70.33 67.94 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 -0.33 0.94 -0.00 -0.78 1.02 -1.26 -4.56 120.64 115.67 1n3n n GLU 74 Ca 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 57.16 57.14 1n3n n GLU 74 Cb 0.00 -1.37 -0.03 0.00 -0.02 0.00 0.00 31.44 30.02 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 -1.50 0.04 -1.96 2.62 -1.04 -1.26 -5.02 114.28 106.16 1n3n n THR 75 Ca 0.03 -0.10 -0.41 0.00 -2.04 0.00 0.00 64.05 61.53 1n3n n THR 75 Cb 0.30 0.17 -0.01 0.00 -1.82 0.00 0.00 70.33 68.97 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 -2.63 6.57 -0.56 8.00 1.01 -1.26 -4.97 116.67 122.84 1n3n s ASP 76 Ca -0.01 2.82 -0.03 0.00 0.71 0.00 0.00 52.55 56.04 1n3n s ASP 76 Cb 0.02 -2.65 0.14 0.00 1.01 0.00 0.00 42.92 41.45 1n3n s ASP 76 CO 0.16 -0.72 0.37 0.28 0.21 0.00 0.00 175.17 175.47 1n3n s THR 77 N -0.76 3.61 0.12 -1.27 -1.32 -1.26 -4.83 115.64 109.93 1n3n s THR 77 Ca 0.54 -2.65 -0.24 0.00 -1.21 0.00 0.00 61.69 58.13 1n3n s THR 77 Cb -0.43 -3.39 -0.07 0.00 -1.51 0.00 0.00 72.50 67.10 1n3n s THR 77 CO 0.53 -0.82 0.73 -0.31 -2.21 0.00 0.00 174.62 172.55 1n3n s TYR 78 N 0.35 3.86 0.27 9.09 2.02 -1.26 -0.85 117.35 130.83 1n3n s TYR 78 Ca 0.14 1.53 -0.12 0.00 -0.37 0.00 0.00 57.07 58.25 1n3n s TYR 78 Cb -0.21 -2.73 0.00 0.00 -0.40 0.00 0.00 41.96 38.62 1n3n s TYR 78 CO -0.04 0.48 0.51 0.00 -1.57 0.00 0.00 175.55 174.94 1n3n s ALA 79 N -0.92 -0.18 -0.07 3.71 0.00 -0.89 -0.52 121.76 122.89 1n3n s ALA 79 Ca 0.35 -0.94 0.01 0.00 0.00 0.00 0.00 51.96 51.38 1n3n s ALA 79 Cb -0.22 1.04 0.02 0.00 0.00 0.00 0.00 23.12 23.96 1n3n s ALA 79 CO 0.24 -0.87 -0.07 0.00 0.00 0.00 0.00 175.76 175.07 1n3n s ARG 81 N 1.12 3.37 -0.19 0.00 3.52 0.09 -0.87 118.95 126.00 1n3n s ARG 81 Ca -0.07 -0.69 0.01 0.00 -0.13 0.00 0.00 55.73 54.85 1n3n s ARG 81 Cb -0.14 -2.65 0.03 0.00 -1.56 0.00 0.00 34.95 30.63 1n3n s ARG 81 CO -0.01 0.18 -0.17 0.08 -0.81 0.00 0.00 175.30 174.57 1n3n s VAL 82 N 0.43 1.95 0.04 7.11 1.01 -0.25 -1.14 120.40 129.55 1n3n s VAL 82 Ca -0.10 -0.97 -0.07 0.00 0.00 0.00 0.00 61.98 60.83 1n3n s VAL 82 Cb -0.16 -1.83 -0.05 0.00 0.00 0.00 0.00 36.38 34.34 1n3n s VAL 82 CO 0.05 0.43 0.31 -0.75 0.00 0.00 0.00 175.10 175.14 1n3n s LYS 83 N 1.31 3.64 -0.23 2.72 2.20 0.49 -2.70 119.74 127.18 1n3n s LYS 83 Ca 0.03 0.00 -0.28 0.00 -0.36 0.00 0.00 55.97 55.36 1n3n s LYS 83 Cb -0.14 -3.05 0.15 0.00 -1.51 0.00 0.00 37.83 33.28 1n3n s LYS 83 CO -0.11 0.61 1.14 -1.58 -0.36 0.00 0.00 175.35 175.05 1n3n s HIS 84 N -1.34 -0.28 0.43 4.03 2.46 -1.26 -1.79 115.29 117.54 1n3n s HIS 84 Ca 0.30 0.55 0.14 0.00 0.47 0.00 0.00 55.06 56.52 1n3n s HIS 84 Cb -0.13 0.45 1.02 0.00 -0.13 0.00 0.00 32.58 33.79 1n3n s HIS 84 CO 0.17 -0.21 1.98 -0.44 -2.47 0.00 0.00 174.74 173.77 1n3n h ASP 85 N 2.85 0.37 0.14 9.88 3.32 -1.94 -1.89 116.42 129.14 1n3n h ASP 85 Ca -0.19 0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.87 1n3n h ASP 85 Cb 1.17 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.65 1n3n h ASP 85 CO 0.23 0.22 0.00 -1.54 -1.72 0.00 0.00 179.24 176.44 1n3n n SER 86 N -4.47 0.00 -4.12 6.45 3.41 -1.26 -4.56 113.62 109.07 1n3n n SER 86 Ca 0.09 0.09 -0.20 0.00 -0.26 0.00 0.00 58.87 58.59 1n3n n SER 86 Cb 0.35 -0.24 -0.14 0.00 -0.26 0.00 0.00 64.21 63.93 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 -2.48 0.94 0.06 4.33 -1.94 -0.71 -4.71 119.30 114.78 1n3n s MET 87 Ca 0.09 -0.65 -0.13 0.00 -1.71 0.00 0.00 55.69 53.29 1n3n s MET 87 Cb 0.06 -0.92 -0.30 0.00 2.01 0.00 0.00 34.83 35.68 1n3n s MET 87 CO 0.13 0.24 1.09 0.00 -0.01 0.00 0.00 175.02 176.46 1n3n h ALA 88 N 5.21 -0.02 -3.86 3.03 0.00 -1.81 -3.43 119.26 118.38 1n3n h ALA 88 Ca -0.36 -0.82 -0.62 0.00 0.00 0.00 0.00 54.91 53.11 1n3n h ALA 88 Cb 1.18 0.11 -0.23 0.00 0.00 0.00 0.00 17.79 18.85 1n3n h ALA 88 CO 0.45 0.74 -0.85 -2.00 0.00 0.00 0.00 179.25 177.60 1n3n s GLU 89 N -2.83 1.31 1.09 0.00 2.56 -1.26 -5.07 118.70 114.51 1n3n s GLU 89 Ca -0.08 -1.21 -0.17 0.00 0.00 0.00 0.00 54.97 53.51 1n3n s GLU 89 Cb 0.06 -1.65 0.15 0.00 2.00 0.00 0.00 34.13 34.68 1n3n s GLU 89 CO 0.93 0.39 0.16 -2.30 -0.56 0.00 0.00 175.26 173.88 1n3n n PRO 90 N 1.15 -2.11 -3.86 4.30 -0.02 -1.26 -4.93 135.00 128.26 1n3n n PRO 90 Ca -0.18 -0.62 -0.19 0.00 -2.02 0.00 0.00 63.50 60.49 1n3n n PRO 90 Cb 0.53 -1.59 -0.17 0.00 -0.02 0.00 0.00 33.50 32.25 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 -3.52 0.32 -0.07 -0.52 2.20 -1.10 -4.96 119.74 112.09 1n3n s LYS 91 Ca 0.47 0.13 0.03 0.00 -0.36 0.00 0.00 55.97 56.24 1n3n s LYS 91 Cb -0.08 -0.60 -0.02 0.00 -1.51 0.00 0.00 37.83 35.62 1n3n s LYS 91 CO 0.50 -0.20 -0.17 0.99 -0.36 0.00 0.00 175.35 176.11 1n3n s THR 92 N 1.40 2.76 -0.05 3.43 2.01 -1.26 -1.09 115.64 122.85 1n3n s THR 92 Ca -0.04 -0.81 0.02 0.00 0.31 0.00 0.00 61.69 61.17 1n3n s THR 92 Cb -0.13 -2.08 0.01 0.00 0.01 0.00 0.00 72.50 70.31 1n3n s THR 92 CO -0.03 0.57 -0.10 0.68 -0.69 0.00 0.00 174.62 175.06 1n3n s VAL 93 N -0.30 0.91 0.17 3.82 -7.23 -0.05 -4.96 120.40 112.76 1n3n s VAL 93 Ca 0.02 -0.37 -0.15 0.00 -1.81 0.00 0.00 61.98 59.67 1n3n s VAL 93 Cb -0.13 -0.84 -0.07 0.00 0.56 0.00 0.00 36.38 35.90 1n3n s VAL 93 CO 0.03 0.30 0.58 -0.31 -0.31 0.00 0.00 175.10 175.38 1n3n s TYR 94 N 0.60 3.59 0.81 2.82 1.51 -1.26 -1.11 117.35 124.30 1n3n s TYR 94 Ca -0.11 1.10 -0.12 0.00 -1.01 0.00 0.00 57.07 56.93 1n3n s TYR 94 Cb -0.14 -2.40 0.08 0.00 -0.11 0.00 0.00 41.96 39.39 1n3n s TYR 94 CO 0.02 0.39 1.16 -0.46 -1.11 0.00 0.00 175.55 175.56 1n3n s TRP 95 N -1.52 1.97 -0.29 2.71 -0.00 0.32 -4.86 118.94 117.28 1n3n s TRP 95 Ca 0.40 1.67 0.02 0.00 -0.00 0.00 0.00 56.10 58.19 1n3n s TRP 95 Cb -0.15 -3.36 0.17 0.00 -0.00 0.00 0.00 33.47 30.13 1n3n s TRP 95 CO 0.19 -2.55 0.44 0.34 -0.00 0.00 0.00 176.95 175.38 1n3n s ASP 96 N -2.49 -0.04 0.57 5.86 -1.08 -1.26 -4.93 116.67 113.30 1n3n s ASP 96 Ca 0.69 -0.19 0.18 0.00 -0.52 0.00 0.00 52.55 52.71 1n3n s ASP 96 Cb -0.25 1.30 0.99 0.00 -1.46 0.00 0.00 42.92 43.51 1n3n s ASP 96 CO 0.52 -0.34 1.52 0.08 0.52 0.00 0.00 175.17 177.47 1n3n h ARG 97 N 8.13 0.00 0.00 4.34 0.11 -1.96 0.67 114.38 125.67 1n3n h ARG 97 Ca -0.09 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.99 1n3n h ARG 97 Cb 1.14 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.22 1n3n h ARG 97 CO 0.24 0.00 -1.06 -0.25 0.10 0.00 0.00 179.97 179.00 1n3n n ASP 98 N -2.55 0.64 -0.93 0.08 8.00 -1.26 -4.87 116.55 115.66 1n3n n ASP 98 Ca -0.01 0.06 0.12 0.00 0.71 0.00 0.00 54.79 55.67 1n3n n ASP 98 Cb 0.51 0.70 0.12 0.00 -0.02 0.00 0.00 41.12 42.44 1n3n n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04