#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 s SER 2 N 0.00 6.19 -0.58 1.61 0.15 -1.26 -4.99 113.70 114.83 1x44 s SER 2 Ca 0.00 -0.78 -0.19 0.00 0.70 0.00 0.00 55.95 55.68 1x44 s SER 2 Cb 0.00 -2.46 0.09 0.00 -1.71 0.00 0.00 66.02 61.95 1x44 s SER 2 CO 0.00 -1.51 0.71 -0.55 1.20 0.00 0.00 173.24 173.09 1x44 s SER 3 N 3.59 6.19 -0.43 5.45 0.15 -1.26 -5.00 113.70 122.40 1x44 s SER 3 Ca 0.26 -1.30 -0.31 0.00 0.70 0.00 0.00 55.95 55.31 1x44 s SER 3 Cb -0.14 -2.31 -0.10 0.00 -1.71 0.00 0.00 66.02 61.76 1x44 s SER 3 CO 0.12 -1.10 2.31 0.61 1.20 0.00 0.00 173.24 176.39 1x44 n GLY 4 N 5.26 0.41 3.54 9.45 0.00 -1.26 -4.83 105.19 117.76 1x44 n GLY 4 Ca -0.08 0.86 -0.53 0.00 0.00 0.00 0.00 46.02 46.26 1x44 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1x44 n SER 5 N 11.85 0.74 -4.24 1.61 3.41 -1.26 -4.97 113.62 120.76 1x44 n SER 5 Ca 0.41 1.14 -0.21 0.00 -0.26 0.00 0.00 58.87 59.95 1x44 n SER 5 Cb 0.33 -1.08 -0.12 0.00 -0.26 0.00 0.00 64.21 63.08 1x44 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1x44 s SER 6 N 0.06 2.14 1.19 4.04 1.04 -1.26 -5.15 113.70 115.77 1x44 s SER 6 Ca 0.82 -0.69 -0.15 0.00 0.48 0.00 0.00 55.95 56.41 1x44 s SER 6 Cb -1.03 -0.10 0.28 0.00 0.10 0.00 0.00 66.02 65.27 1x44 s SER 6 CO 0.52 -0.03 1.03 -0.83 0.98 0.00 0.00 173.24 174.92 1x44 s GLY 7 N -1.96 1.52 -0.10 7.32 0.00 -1.26 -4.97 107.32 107.87 1x44 s GLY 7 Ca 0.04 -0.45 0.00 0.00 0.00 0.00 0.00 44.72 44.31 1x44 s GLY 7 CO 0.03 0.33 -0.10 -0.42 0.00 0.00 0.00 173.10 172.94 1x44 s ILE 8 N -2.62 3.35 0.11 0.90 1.01 -1.26 -4.75 121.20 117.93 1x44 s ILE 8 Ca 0.68 -0.58 0.04 0.00 0.00 0.00 0.00 60.65 60.79 1x44 s ILE 8 Cb -0.19 -2.39 -0.04 0.00 0.01 0.00 0.00 42.46 39.85 1x44 s ILE 8 CO 0.61 0.55 0.05 -0.04 0.00 0.00 0.00 174.94 176.11 1x44 s MET 9 N -0.14 2.72 -0.66 2.79 -1.94 -1.26 -0.93 119.30 119.89 1x44 s MET 9 Ca 0.00 -0.82 -0.22 0.00 -1.71 0.00 0.00 55.69 52.95 1x44 s MET 9 Cb -0.13 -2.61 0.08 0.00 2.01 0.00 0.00 34.83 34.18 1x44 s MET 9 CO 0.03 0.53 0.91 0.08 -0.01 0.00 0.00 175.02 176.56 1x44 s VAL 10 N -1.46 4.46 0.04 -6.03 1.01 -1.26 0.28 120.40 117.43 1x44 s VAL 10 Ca 0.28 -0.57 -0.23 0.00 0.00 0.00 0.00 61.98 61.46 1x44 s VAL 10 Cb -0.11 -4.64 -0.16 0.00 0.00 0.00 0.00 36.38 31.47 1x44 s VAL 10 CO 0.21 -1.38 1.47 0.71 0.00 0.00 0.00 175.10 176.10 1x44 h THR 11 N 5.96 1.24 -3.38 3.92 1.35 -1.75 -3.38 112.91 116.86 1x44 h THR 11 Ca -0.27 -0.75 -0.73 0.00 -0.55 0.00 0.00 66.41 64.11 1x44 h THR 11 Cb 1.07 1.62 -0.30 0.00 -1.73 0.00 0.00 68.15 68.81 1x44 h THR 11 CO 1.16 0.21 -0.35 -0.75 -0.25 0.00 0.00 175.52 175.54 1x44 s LYS 12 N -5.00 2.57 0.71 4.72 2.20 -1.19 -4.99 119.74 118.76 1x44 s LYS 12 Ca -0.14 -1.93 -0.14 0.00 -0.36 0.00 0.00 55.97 53.40 1x44 s LYS 12 Cb 0.04 -3.93 0.03 0.00 -1.51 0.00 0.00 37.83 32.46 1x44 s LYS 12 CO 0.69 -1.20 1.12 -0.65 -0.36 0.00 0.00 175.35 174.95 1x44 s GLN 13 N 1.05 2.48 0.67 4.03 -1.52 -1.26 -2.77 119.66 122.34 1x44 s GLN 13 Ca 0.08 1.39 -0.16 0.00 -1.95 0.00 0.00 55.36 54.72 1x44 s GLN 13 Cb -0.24 -1.91 0.01 0.00 -0.22 0.00 0.00 33.01 30.65 1x44 s GLN 13 CO -0.02 -1.50 1.19 -0.51 -0.25 0.00 0.00 175.29 174.20 1x44 s LEU 14 N -5.27 3.45 -0.09 2.90 1.43 -1.26 -4.94 118.68 114.91 1x44 s LEU 14 Ca 0.66 2.30 0.04 0.00 -1.03 0.00 0.00 54.13 56.10 1x44 s LEU 14 Cb -0.21 -4.59 0.00 0.00 0.03 0.00 0.00 46.19 41.43 1x44 s LEU 14 CO 0.47 -1.91 -0.22 -1.61 0.23 0.00 0.00 176.35 173.31 1x44 s GLU 15 N -3.74 2.73 0.11 1.70 2.02 -1.26 -4.79 118.70 115.46 1x44 s GLU 15 Ca 0.74 -0.79 -0.34 0.00 0.02 0.00 0.00 54.97 54.60 1x44 s GLU 15 Cb -0.28 -2.10 -0.18 0.00 0.10 0.00 0.00 34.13 31.67 1x44 s GLU 15 CO 0.40 0.17 0.84 -3.47 0.02 0.00 0.00 175.26 173.22 1x44 n ASP 16 N 3.52 -0.42 -4.11 -0.19 -0.08 -1.26 -4.82 116.55 109.20 1x44 n ASP 16 Ca -0.20 1.15 -0.20 0.00 -1.51 0.00 0.00 54.79 54.03 1x44 n ASP 16 Cb 0.53 -0.96 -0.14 0.00 2.34 0.00 0.00 41.12 42.88 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 1x44 s THR 17 N -0.46 1.01 -0.29 5.18 2.01 -0.77 -4.97 115.64 117.34 1x44 s THR 17 Ca 0.77 -0.78 0.03 0.00 0.31 0.00 0.00 61.69 62.02 1x44 s THR 17 Cb -1.08 -0.89 0.08 0.00 0.01 0.00 0.00 72.50 70.62 1x44 s THR 17 CO 0.56 0.11 -0.03 -0.89 -0.69 0.00 0.00 174.62 173.68 1x44 s THR 18 N -0.61 2.06 0.48 -0.82 2.01 -1.26 -2.18 115.64 115.31 1x44 s THR 18 Ca 0.02 -1.83 0.05 0.00 0.31 0.00 0.00 61.69 60.23 1x44 s THR 18 Cb -0.06 -2.33 0.05 0.00 0.01 0.00 0.00 72.50 70.16 1x44 s THR 18 CO 0.00 -0.29 0.38 0.00 -0.69 0.00 0.00 174.62 174.02 1x44 n ALA 19 N 4.42 0.76 -2.68 7.40 0.00 -0.30 -4.97 120.51 125.14 1x44 n ALA 19 Ca -0.06 -1.91 -0.23 0.00 0.00 0.00 0.00 53.44 51.23 1x44 n ALA 19 Cb 0.42 0.78 -0.07 0.00 0.00 0.00 0.00 19.45 20.58 1x44 n ALA 19 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.50 178.21 1x44 s TYR 20 N -2.36 2.78 -0.10 0.00 2.02 -1.26 -1.98 117.35 116.44 1x44 s TYR 20 Ca 0.29 -0.20 -0.29 0.00 -0.37 0.00 0.00 57.07 56.50 1x44 s TYR 20 Cb -0.02 -1.24 -0.07 0.00 -0.40 0.00 0.00 41.96 40.24 1x44 s TYR 20 CO 0.18 0.60 2.06 0.00 -1.57 0.00 0.00 175.55 176.82 1x44 n GLY 22 N 5.12 2.98 3.55 0.00 0.00 0.92 -4.89 105.19 112.87 1x44 n GLY 22 Ca 0.24 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.97 1x44 n GLY 22 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 23 N -0.22 -0.37 -0.19 1.61 0.41 -0.44 -3.63 118.70 115.86 1x44 s GLU 23 Ca 0.00 0.99 -0.16 0.00 -0.41 0.00 0.00 54.97 55.39 1x44 s GLU 23 Cb 0.00 -1.61 -0.04 0.00 -1.78 0.00 0.00 34.13 30.70 1x44 s GLU 23 CO 0.00 -3.40 0.41 0.50 -0.49 0.00 0.00 175.26 172.29 1x44 s ARG 24 N -4.54 4.20 -0.18 1.61 3.52 -1.26 -0.06 118.95 122.24 1x44 s ARG 24 Ca 0.68 0.25 -0.07 0.00 -0.13 0.00 0.00 55.73 56.45 1x44 s ARG 24 Cb -0.24 -3.52 -0.04 0.00 -1.56 0.00 0.00 34.95 29.59 1x44 s ARG 24 CO 0.63 -0.01 0.06 0.08 -0.81 0.00 0.00 175.30 175.24 1x44 s VAL 25 N 1.23 4.78 -0.15 7.11 1.01 -1.11 -4.93 120.40 128.32 1x44 s VAL 25 Ca 0.20 -0.04 -0.01 0.00 0.00 0.00 0.00 61.98 62.13 1x44 s VAL 25 Cb -0.15 -3.15 0.04 0.00 0.00 0.00 0.00 36.38 33.12 1x44 s VAL 25 CO 0.08 0.46 -0.02 -1.61 0.00 0.00 0.00 175.10 174.01 1x44 s GLU 26 N 0.39 1.11 -0.29 2.72 2.02 -1.26 0.56 118.70 123.95 1x44 s GLU 26 Ca 0.03 -0.38 -0.09 0.00 0.02 0.00 0.00 54.97 54.55 1x44 s GLU 26 Cb -0.12 -1.84 -0.02 0.00 0.10 0.00 0.00 34.13 32.25 1x44 s GLU 26 CO 0.00 -0.45 0.14 -0.51 0.02 0.00 0.00 175.26 174.46 1x44 s LEU 27 N 1.75 3.94 0.08 1.80 1.43 -0.82 -4.90 118.68 121.95 1x44 s LEU 27 Ca 0.01 -0.35 -0.00 0.00 -1.03 0.00 0.00 54.13 52.76 1x44 s LEU 27 Cb -0.15 -2.01 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 1x44 s LEU 27 CO -0.07 -0.13 0.24 -0.70 0.23 0.00 0.00 176.35 175.92 1x44 s GLU 28 N 1.64 3.46 0.11 1.70 2.12 -1.26 -0.97 118.70 125.50 1x44 s GLU 28 Ca 0.06 -0.42 -0.25 0.00 0.36 0.00 0.00 54.97 54.72 1x44 s GLU 28 Cb -0.16 -3.01 0.08 0.00 0.26 0.00 0.00 34.13 31.30 1x44 s GLU 28 CO 0.07 0.58 0.75 0.00 -0.54 0.00 0.00 175.26 176.11 1x44 s GLU 30 N -3.50 1.40 0.30 0.00 2.02 -1.12 0.16 118.70 117.95 1x44 s GLU 30 Ca 0.04 -1.66 0.03 0.00 0.02 0.00 0.00 54.97 53.40 1x44 s GLU 30 Cb -0.02 -1.06 -0.01 0.00 0.10 0.00 0.00 34.13 33.14 1x44 s GLU 30 CO -0.08 0.10 0.09 1.33 0.02 0.00 0.00 175.26 176.72 1x44 n VAL 31 N -0.45 0.00 0.12 2.63 0.24 -0.83 -3.04 118.33 117.00 1x44 n VAL 31 Ca -0.07 -1.70 0.08 0.00 -2.04 0.00 0.00 64.34 60.61 1x44 n VAL 31 Cb 0.62 0.58 0.02 0.00 -1.47 0.00 0.00 33.84 33.58 1x44 n VAL 31 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1x44 h SER 32 N 1.13 0.00 -3.03 -1.34 0.87 -0.50 -3.40 113.55 107.28 1x44 h SER 32 Ca -0.23 0.00 -0.53 0.00 -1.23 0.00 0.00 61.79 59.79 1x44 h SER 32 Cb 0.87 0.00 -0.16 0.00 -0.44 0.00 0.00 62.40 62.67 1x44 h SER 32 CO 0.37 0.21 -0.76 -1.61 -0.53 0.00 0.00 176.83 174.51 1x44 s GLU 33 N -3.17 1.43 0.72 2.24 8.01 -1.26 -4.96 118.70 121.71 1x44 s GLU 33 Ca 0.01 -1.58 -0.00 0.00 0.01 0.00 0.00 54.97 53.41 1x44 s GLU 33 Cb 0.08 -1.43 0.13 0.00 -4.31 0.00 0.00 34.13 28.60 1x44 s GLU 33 CO 0.76 0.27 1.00 0.16 0.01 0.00 0.00 175.26 177.46 1x44 s ASP 34 N -3.12 4.33 -1.30 -0.19 1.47 -1.26 -4.35 116.67 112.24 1x44 s ASP 34 Ca 0.22 -0.43 -0.17 0.00 1.18 0.00 0.00 52.55 53.36 1x44 s ASP 34 Cb -0.04 0.07 0.17 0.00 -0.34 0.00 0.00 42.92 42.78 1x44 s ASP 34 CO 0.09 -1.88 0.41 0.47 0.68 0.00 0.00 175.17 174.95 1x44 n ASP 35 N -2.83 -1.32 -4.91 2.11 8.00 -1.19 -4.86 116.55 111.55 1x44 n ASP 35 Ca 0.16 -0.83 -0.28 0.00 0.71 0.00 0.00 54.79 54.54 1x44 n ASP 35 Cb 0.61 -1.16 -0.03 0.00 -0.02 0.00 0.00 41.12 40.52 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1x44 s ALA 36 N -2.59 3.65 -0.45 2.24 0.00 -1.26 -5.07 121.76 118.29 1x44 s ALA 36 Ca 0.58 -0.62 -0.04 0.00 0.00 0.00 0.00 51.96 51.88 1x44 s ALA 36 Cb -0.34 -2.25 0.12 0.00 0.00 0.00 0.00 23.12 20.65 1x44 s ALA 36 CO 0.71 0.24 0.26 1.21 0.00 0.00 0.00 175.76 178.18 1x44 s ASN 37 N -3.24 5.36 0.46 0.00 2.47 -1.26 -5.04 114.94 113.69 1x44 s ASN 37 Ca 0.43 -2.09 -0.09 0.00 0.42 0.00 0.00 52.86 51.53 1x44 s ASN 37 Cb -0.11 -1.87 -0.05 0.00 -1.45 0.00 0.00 41.25 37.77 1x44 s ASN 37 CO 0.30 -0.56 0.81 0.68 -3.72 0.00 0.00 177.10 174.61 1x44 s VAL 38 N 1.06 4.81 -0.27 -5.21 -7.23 -1.26 -4.76 120.40 107.54 1x44 s VAL 38 Ca 0.09 0.51 -0.03 0.00 -1.81 0.00 0.00 61.98 60.74 1x44 s VAL 38 Cb -0.23 -3.79 0.03 0.00 0.56 0.00 0.00 36.38 32.94 1x44 s VAL 38 CO -0.03 -0.71 -0.00 -0.54 -0.31 0.00 0.00 175.10 173.51 1x44 s LYS 39 N -4.31 2.83 -0.01 4.82 -0.14 0.66 -4.92 119.74 118.68 1x44 s LYS 39 Ca 0.50 -1.00 -0.19 0.00 -1.36 0.00 0.00 55.97 53.93 1x44 s LYS 39 Cb -0.10 -3.15 -0.05 0.00 -1.68 0.00 0.00 37.83 32.85 1x44 s LYS 39 CO 0.38 -0.46 0.54 -1.58 -0.76 0.00 0.00 175.35 173.48 1x44 s TRP 40 N 1.37 3.69 0.03 3.18 0.52 -1.26 0.96 118.94 127.42 1x44 s TRP 40 Ca -0.00 1.13 0.06 0.00 0.02 0.00 0.00 56.10 57.31 1x44 s TRP 40 Cb -0.17 -2.53 -0.02 0.00 -1.15 0.00 0.00 33.47 29.60 1x44 s TRP 40 CO -0.02 0.41 -0.17 -0.06 0.02 0.00 0.00 176.95 177.14 1x44 s PHE 41 N -0.37 1.47 -0.68 -1.98 0.40 0.16 -2.41 117.98 114.58 1x44 s PHE 41 Ca 0.29 -0.34 -0.14 0.00 -0.60 0.00 0.00 56.93 56.14 1x44 s PHE 41 Cb -0.18 -0.89 0.17 0.00 0.51 0.00 0.00 43.02 42.64 1x44 s PHE 41 CO 0.16 0.04 0.62 0.21 0.70 0.00 0.00 175.22 176.95 1x44 s LYS 42 N -0.99 3.23 -1.62 0.44 2.47 0.22 -2.12 119.74 121.38 1x44 s LYS 42 Ca 0.05 -2.12 -0.00 0.00 -1.56 0.00 0.00 55.97 52.34 1x44 s LYS 42 Cb -0.08 -4.31 0.00 0.00 -1.46 0.00 0.00 37.83 31.98 1x44 s LYS 42 CO 0.01 -1.29 0.02 -1.71 0.16 0.00 0.00 175.35 172.54 1x44 n ASN 43 N 4.52 -5.49 0.00 1.43 2.85 0.47 -1.95 115.26 117.09 1x44 n ASN 43 Ca 0.01 -0.03 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1x44 n ASN 43 Cb 0.43 -4.53 0.00 0.00 1.24 0.00 0.00 39.78 36.93 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1x44 n GLY 44 N -1.04 2.08 3.83 8.20 0.00 -1.26 -4.99 105.19 112.01 1x44 n GLY 44 Ca -0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.47 1x44 n GLY 44 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 45 N -0.15 3.82 -0.05 1.61 0.41 -0.82 -4.99 118.70 118.54 1x44 s GLU 45 Ca 0.00 1.07 -0.23 0.00 -0.41 0.00 0.00 54.97 55.40 1x44 s GLU 45 Cb 0.00 -2.11 -0.04 0.00 -1.78 0.00 0.00 34.13 30.20 1x44 s GLU 45 CO 0.00 -0.38 0.69 -2.00 -0.49 0.00 0.00 175.26 173.08 1x44 s GLU 46 N -3.88 4.43 0.01 1.61 2.12 -1.26 0.70 118.70 122.42 1x44 s GLU 46 Ca 0.61 0.88 -0.17 0.00 0.36 0.00 0.00 54.97 56.65 1x44 s GLU 46 Cb -0.12 -3.42 -0.06 0.00 0.26 0.00 0.00 34.13 30.79 1x44 s GLU 46 CO 0.29 0.13 0.49 0.42 -0.54 0.00 0.00 175.26 176.05 1x44 s ILE 47 N 0.57 4.94 -0.48 -3.70 1.01 -1.01 -4.84 121.20 117.68 1x44 s ILE 47 Ca 0.37 1.02 0.03 0.00 0.00 0.00 0.00 60.65 62.07 1x44 s ILE 47 Cb -0.18 -3.81 0.13 0.00 0.01 0.00 0.00 42.46 38.61 1x44 s ILE 47 CO 0.18 0.52 0.25 -0.63 0.00 0.00 0.00 174.94 175.26 1x44 s ILE 48 N -0.76 2.07 1.24 2.92 1.09 -1.26 -4.88 121.20 121.61 1x44 s ILE 48 Ca 0.26 -2.97 -0.21 0.00 -1.10 0.00 0.00 60.65 56.63 1x44 s ILE 48 Cb -0.18 -2.44 0.31 0.00 -1.06 0.00 0.00 42.46 39.09 1x44 s ILE 48 CO 0.15 -0.84 1.10 -0.81 -0.10 0.00 0.00 174.94 174.44 1x44 n PRO 49 N 3.32 -3.17 -3.15 2.79 -0.04 -1.26 -4.76 135.00 128.73 1x44 n PRO 49 Ca 0.06 -1.75 0.00 0.00 -0.04 0.00 0.00 63.50 61.77 1x44 n PRO 49 Cb 0.33 -1.65 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 1x44 n PRO 49 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x44 n GLY 50 N -4.80 -0.74 0.24 0.55 0.00 -1.23 -4.78 105.19 94.43 1x44 n GLY 50 Ca 0.15 -1.36 -0.09 0.00 0.00 0.00 0.00 46.02 44.72 1x44 n GLY 50 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 h PRO 51 N 1.35 0.68 0.06 1.61 0.13 -1.96 -3.32 132.00 130.55 1x44 h PRO 51 Ca 0.00 -0.36 -0.37 0.00 -0.87 0.00 0.00 66.00 64.40 1x44 h PRO 51 Cb 0.00 0.01 -0.04 0.00 0.13 0.00 0.00 31.00 31.10 1x44 h PRO 51 CO 0.00 0.97 -2.19 1.63 -0.23 0.00 0.00 178.00 178.18 1x44 n LYS 52 N -4.03 0.70 -0.83 0.86 5.02 -1.26 -4.97 118.16 113.65 1x44 n LYS 52 Ca -0.02 0.20 -0.34 0.00 -2.02 0.00 0.00 58.31 56.14 1x44 n LYS 52 Cb 0.53 -1.63 0.11 0.00 -0.02 0.00 0.00 35.03 34.02 1x44 n LYS 52 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 1x44 n SER 53 N -3.32 -3.04 0.00 4.39 7.64 -1.25 -4.94 113.62 113.10 1x44 n SER 53 Ca -0.36 0.23 -0.18 0.00 1.01 0.00 0.00 58.87 59.56 1x44 n SER 53 Cb 1.03 -1.05 -0.14 0.00 -1.01 0.00 0.00 64.21 63.04 1x44 n SER 53 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1x44 h ARG 54 N -1.48 0.20 -6.68 1.43 2.47 -1.87 -3.42 114.38 105.03 1x44 h ARG 54 Ca -0.45 -0.35 -0.50 0.00 -1.26 0.00 0.00 59.98 57.42 1x44 h ARG 54 Cb 1.30 0.13 -0.02 0.00 -1.65 0.00 0.00 29.97 29.73 1x44 h ARG 54 CO 0.32 1.03 0.35 0.71 0.56 0.00 0.00 179.97 182.94 1x44 s TYR 55 N -2.57 3.92 -0.21 3.04 1.51 -1.26 -3.67 117.35 118.11 1x44 s TYR 55 Ca -0.17 1.87 -0.02 0.00 -1.01 0.00 0.00 57.07 57.73 1x44 s TYR 55 Cb 0.07 -3.00 0.07 0.00 -0.11 0.00 0.00 41.96 38.98 1x44 s TYR 55 CO 0.79 0.37 0.04 1.03 -1.11 0.00 0.00 175.55 176.67 1x44 s ARG 56 N -0.76 0.75 -0.47 -0.62 0.52 -1.12 -3.51 118.95 113.75 1x44 s ARG 56 Ca 0.43 -0.55 -0.23 0.00 -0.52 0.00 0.00 55.73 54.86 1x44 s ARG 56 Cb -0.25 -2.13 0.03 0.00 0.52 0.00 0.00 34.95 33.12 1x44 s ARG 56 CO 0.31 -0.68 0.78 0.42 0.02 0.00 0.00 175.30 176.15 1x44 s ILE 57 N 1.79 4.64 0.08 1.52 1.01 -1.26 -3.07 121.20 125.91 1x44 s ILE 57 Ca -0.00 0.31 0.02 0.00 0.00 0.00 0.00 60.65 60.99 1x44 s ILE 57 Cb -0.17 -4.34 -0.04 0.00 0.01 0.00 0.00 42.46 37.92 1x44 s ILE 57 CO -0.10 -0.77 0.12 -0.60 0.00 0.00 0.00 174.94 173.59 1x44 s ARG 58 N 3.29 3.04 -0.20 2.79 3.52 -1.08 -5.01 118.95 125.30 1x44 s ARG 58 Ca 0.28 -0.64 0.01 0.00 -0.13 0.00 0.00 55.73 55.25 1x44 s ARG 58 Cb -0.13 -2.80 0.02 0.00 -1.56 0.00 0.00 34.95 30.48 1x44 s ARG 58 CO 0.21 0.57 -0.16 0.08 -0.81 0.00 0.00 175.30 175.19 1x44 s VAL 59 N -1.46 2.28 -0.32 7.11 1.01 -1.26 -2.42 120.40 125.34 1x44 s VAL 59 Ca 0.31 -1.00 0.02 0.00 0.00 0.00 0.00 61.98 61.31 1x44 s VAL 59 Cb -0.12 -2.04 0.10 0.00 0.00 0.00 0.00 36.38 34.31 1x44 s VAL 59 CO 0.24 0.42 0.05 -1.61 0.00 0.00 0.00 175.10 174.19 1x44 s GLU 60 N 1.29 1.33 6.24 2.72 2.02 -0.39 -5.03 118.70 126.88 1x44 s GLU 60 Ca 0.03 -1.58 0.00 0.00 0.02 0.00 0.00 54.97 53.43 1x44 s GLU 60 Cb -0.14 -2.84 0.00 0.00 0.10 0.00 0.00 34.13 31.25 1x44 s GLU 60 CO -0.10 -0.91 0.00 0.41 0.02 0.00 0.00 175.26 174.68 1x44 n GLY 61 N 4.44 1.69 0.52 -1.39 0.00 -1.26 -1.34 105.19 107.85 1x44 n GLY 61 Ca 0.00 0.24 0.05 0.00 0.00 0.00 0.00 46.02 46.32 1x44 n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x44 n LYS 62 N 1.62 2.78 -4.54 1.61 5.02 -1.26 -3.18 118.16 120.21 1x44 n LYS 62 Ca 0.00 -2.15 -0.23 0.00 -2.02 0.00 0.00 58.31 53.91 1x44 n LYS 62 Cb 0.00 -1.36 -0.14 0.00 -0.02 0.00 0.00 35.03 33.51 1x44 n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1x44 s LYS 63 N -1.55 1.16 0.25 1.97 -2.85 -0.45 -1.96 119.74 116.32 1x44 s LYS 63 Ca 0.23 -0.76 0.08 0.00 -1.00 0.00 0.00 55.97 54.52 1x44 s LYS 63 Cb 0.16 -1.19 -0.04 0.00 -2.06 0.00 0.00 37.83 34.70 1x44 s LYS 63 CO 0.10 0.31 0.12 -1.01 0.10 0.00 0.00 175.35 174.97 1x44 s HIS 64 N -0.71 2.96 -0.13 1.78 3.76 0.12 -1.26 115.29 121.82 1x44 s HIS 64 Ca 0.05 -0.15 -0.04 0.00 -0.15 0.00 0.00 55.06 54.77 1x44 s HIS 64 Cb -0.08 -1.33 0.06 0.00 1.11 0.00 0.00 32.58 32.34 1x44 s HIS 64 CO 0.01 0.56 0.11 0.42 -0.85 0.00 0.00 174.74 174.99 1x44 s ILE 65 N -2.17 -0.15 -0.61 0.60 1.09 -1.02 -1.42 121.20 117.52 1x44 s ILE 65 Ca 0.32 0.05 -0.18 0.00 -1.10 0.00 0.00 60.65 59.74 1x44 s ILE 65 Cb -0.07 -0.46 0.12 0.00 -1.06 0.00 0.00 42.46 40.99 1x44 s ILE 65 CO 0.23 -0.11 0.66 -0.22 -0.10 0.00 0.00 174.94 175.40 1x44 s LEU 66 N 2.20 5.74 0.08 2.97 2.96 -0.15 -2.64 118.68 129.84 1x44 s LEU 66 Ca 0.04 -1.68 -0.19 0.00 -0.22 0.00 0.00 54.13 52.07 1x44 s LEU 66 Cb -0.15 -2.27 -0.07 0.00 0.50 0.00 0.00 46.19 44.21 1x44 s LEU 66 CO -0.08 -0.99 0.58 -0.51 -1.32 0.00 0.00 176.35 174.03 1x44 s ILE 67 N 2.14 4.72 -0.31 6.68 -1.16 -1.18 -1.95 121.20 130.15 1x44 s ILE 67 Ca 0.10 1.23 0.02 0.00 -0.51 0.00 0.00 60.65 61.49 1x44 s ILE 67 Cb -0.24 -3.90 0.09 0.00 0.61 0.00 0.00 42.46 39.01 1x44 s ILE 67 CO 0.03 0.54 0.03 -0.63 -2.81 0.00 0.00 174.94 172.10 1x44 s ILE 68 N -1.13 1.82 -0.35 2.00 1.01 0.19 -2.77 121.20 121.97 1x44 s ILE 68 Ca 0.30 -1.86 -0.28 0.00 0.00 0.00 0.00 60.65 58.80 1x44 s ILE 68 Cb -0.19 -2.26 -0.02 0.00 0.01 0.00 0.00 42.46 40.00 1x44 s ILE 68 CO 0.19 -0.47 1.77 -1.61 0.00 0.00 0.00 174.94 174.83 1x44 s GLU 69 N 1.17 3.33 0.00 2.79 2.02 -1.24 -2.76 118.70 124.00 1x44 s GLU 69 Ca 0.06 1.36 0.00 0.00 0.02 0.00 0.00 54.97 56.41 1x44 s GLU 69 Cb -0.19 -4.19 0.00 0.00 0.10 0.00 0.00 34.13 29.85 1x44 s GLU 69 CO -0.11 -1.87 0.00 0.41 0.02 0.00 0.00 175.26 173.71 1x44 n GLY 70 N 5.41 -0.55 3.56 -1.39 0.00 -1.25 -4.94 105.19 106.02 1x44 n GLY 70 Ca 0.22 -0.14 -0.41 0.00 0.00 0.00 0.00 46.02 45.69 1x44 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x44 s ALA 71 N -1.65 2.71 0.67 4.61 0.00 0.92 -4.70 121.76 124.32 1x44 s ALA 71 Ca 0.00 -2.17 -0.10 0.00 0.00 0.00 0.00 51.96 49.69 1x44 s ALA 71 Cb 0.00 -4.50 0.00 0.00 0.00 0.00 0.00 23.12 18.62 1x44 s ALA 71 CO 0.00 -3.59 1.05 0.99 0.00 0.00 0.00 175.76 174.21 1x44 s THR 72 N 5.08 3.76 0.41 0.00 2.01 -1.26 -0.05 115.64 125.59 1x44 s THR 72 Ca 0.45 0.47 0.27 0.00 0.31 0.00 0.00 61.69 63.19 1x44 s THR 72 Cb -0.01 -3.55 0.43 0.00 0.01 0.00 0.00 72.50 69.38 1x44 s THR 72 CO -0.07 -0.70 1.57 0.29 -0.69 0.00 0.00 174.62 175.02 1x44 n LYS 73 N -2.88 -0.05 -0.08 4.92 4.76 -1.26 0.13 118.16 123.70 1x44 n LYS 73 Ca 0.06 1.32 -0.12 0.00 -2.87 0.00 0.00 58.31 56.70 1x44 n LYS 73 Cb 0.57 -2.48 -0.05 0.00 -1.84 0.00 0.00 35.03 31.23 1x44 n LYS 73 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x44 h ALA 74 N 1.79 0.31 -1.63 7.82 0.00 -1.96 -2.94 119.26 122.65 1x44 h ALA 74 Ca 0.87 -0.24 0.50 0.00 0.00 0.00 0.00 54.91 56.04 1x44 h ALA 74 Cb 2.55 -0.08 -0.10 0.00 0.00 0.00 0.00 17.79 20.15 1x44 h ALA 74 CO -0.62 0.07 1.12 0.22 0.00 0.00 0.00 179.25 180.05 1x44 h ASP 75 N 0.17 0.11 -0.91 0.00 3.58 0.69 -3.34 116.42 116.71 1x44 h ASP 75 Ca 0.06 0.07 -0.22 0.00 0.42 0.00 0.00 57.03 57.37 1x44 h ASP 75 Cb 0.46 0.07 -0.00 0.00 1.72 0.00 0.00 39.33 41.58 1x44 h ASP 75 CO 0.02 -0.11 0.71 0.00 -2.88 0.00 0.00 179.24 176.98 1x44 s ALA 76 N -5.07 1.18 0.24 -0.78 0.00 -1.11 -4.86 121.76 111.36 1x44 s ALA 76 Ca -0.06 -0.58 -0.11 0.00 0.00 0.00 0.00 51.96 51.21 1x44 s ALA 76 Cb 0.28 -4.48 -0.01 0.00 0.00 0.00 0.00 23.12 18.91 1x44 s ALA 76 CO 0.86 -5.22 0.42 0.00 0.00 0.00 0.00 175.76 171.82 1x44 s ALA 77 N 13.19 0.02 -0.68 0.00 0.00 -1.18 -4.90 121.76 128.21 1x44 s ALA 77 Ca 0.91 -1.03 -0.27 0.00 0.00 0.00 0.00 51.96 51.56 1x44 s ALA 77 Cb -0.14 1.13 0.01 0.00 0.00 0.00 0.00 23.12 24.12 1x44 s ALA 77 CO 0.14 -0.81 1.47 -2.00 0.00 0.00 0.00 175.76 174.56 1x44 s GLU 78 N -4.01 3.03 -0.38 0.00 2.12 -1.26 -3.00 118.70 115.20 1x44 s GLU 78 Ca 0.25 0.09 -0.24 0.00 0.36 0.00 0.00 54.97 55.44 1x44 s GLU 78 Cb 0.01 -4.24 0.01 0.00 0.26 0.00 0.00 34.13 30.17 1x44 s GLU 78 CO 0.10 -2.30 0.81 0.71 -0.54 0.00 0.00 175.26 174.03 1x44 s TYR 79 N 6.78 3.08 -0.05 5.30 1.51 0.18 -0.40 117.35 133.76 1x44 s TYR 79 Ca 0.47 0.51 0.05 0.00 -1.01 0.00 0.00 57.07 57.09 1x44 s TYR 79 Cb -0.10 -3.50 -0.01 0.00 -0.11 0.00 0.00 41.96 38.24 1x44 s TYR 79 CO 0.18 -0.80 -0.20 -1.12 -1.11 0.00 0.00 175.55 172.49 1x44 s SER 80 N 1.91 2.53 0.39 2.29 0.01 -0.90 -0.88 113.70 119.06 1x44 s SER 80 Ca 0.32 -0.42 0.07 0.00 1.31 0.00 0.00 55.95 57.23 1x44 s SER 80 Cb -0.13 -0.72 0.00 0.00 0.21 0.00 0.00 66.02 65.38 1x44 s SER 80 CO 0.18 0.19 0.54 0.68 0.41 0.00 0.00 173.24 175.24 1x44 s VAL 81 N -0.02 3.43 -0.13 3.43 -7.23 -0.25 -0.66 120.40 118.97 1x44 s VAL 81 Ca -0.04 -0.97 -0.05 0.00 -1.81 0.00 0.00 61.98 59.11 1x44 s VAL 81 Cb -0.13 -3.17 0.06 0.00 0.56 0.00 0.00 36.38 33.71 1x44 s VAL 81 CO 0.03 -0.07 0.27 -0.32 -0.31 0.00 0.00 175.10 174.70 1x44 s MET 82 N -4.30 0.15 0.31 4.82 1.75 0.27 -2.54 119.30 119.76 1x44 s MET 82 Ca 0.51 0.75 0.03 0.00 -1.25 0.00 0.00 55.69 55.73 1x44 s MET 82 Cb -0.10 -0.03 0.03 0.00 2.84 0.00 0.00 34.83 37.57 1x44 s MET 82 CO 0.33 -0.28 0.25 0.25 -0.65 0.00 0.00 175.02 174.92 1x44 n THR 83 N 5.31 0.00 -0.10 10.11 -2.24 0.65 -0.24 114.28 127.76 1x44 n THR 83 Ca -0.07 -1.19 0.10 0.00 -2.27 0.00 0.00 64.05 60.63 1x44 n THR 83 Cb 0.50 -0.30 0.46 0.00 -2.10 0.00 0.00 70.33 68.89 1x44 n THR 83 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1x44 h THR 84 N 0.52 0.93 -0.22 4.28 1.35 -1.86 -3.28 112.91 114.63 1x44 h THR 84 Ca -0.19 -0.17 -0.21 0.00 -0.55 0.00 0.00 66.41 65.29 1x44 h THR 84 Cb 0.70 0.39 -0.27 0.00 -1.73 0.00 0.00 68.15 67.24 1x44 h THR 84 CO 0.29 0.09 -0.68 0.61 -0.25 0.00 0.00 175.52 175.58 1x44 n GLY 85 N -1.50 1.89 3.63 5.82 0.00 -0.95 -4.57 105.19 109.52 1x44 n GLY 85 Ca 0.10 -0.60 -0.09 0.00 0.00 0.00 0.00 46.02 45.43 1x44 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x44 s GLY 86 N -2.39 -0.36 0.06 -0.02 0.00 -0.10 -4.10 107.32 100.40 1x44 s GLY 86 Ca 0.18 0.22 -0.20 0.00 0.00 0.00 0.00 44.72 44.92 1x44 s GLY 86 CO -0.08 0.07 0.46 1.62 0.00 0.00 0.00 173.10 175.17 1x44 s GLN 87 N -3.67 1.00 0.08 2.90 0.74 -1.26 -0.25 119.66 119.19 1x44 s GLN 87 Ca 0.07 -0.35 -0.11 0.00 0.05 0.00 0.00 55.36 55.02 1x44 s GLN 87 Cb -0.03 0.45 0.01 0.00 1.10 0.00 0.00 33.01 34.54 1x44 s GLN 87 CO -0.03 -0.36 0.23 0.45 -0.55 0.00 0.00 175.29 175.03 1x44 s SER 88 N -2.11 0.02 0.03 6.67 0.15 -1.05 -4.83 113.70 112.57 1x44 s SER 88 Ca -0.04 -0.49 0.01 0.00 0.70 0.00 0.00 55.95 56.13 1x44 s SER 88 Cb -0.00 0.35 -0.02 0.00 -1.71 0.00 0.00 66.02 64.63 1x44 s SER 88 CO -0.04 -0.69 -0.04 -0.94 1.20 0.00 0.00 173.24 172.73 1x44 s SER 89 N -2.58 0.40 -0.06 5.45 1.04 -1.26 -1.09 113.70 115.59 1x44 s SER 89 Ca 0.01 -0.50 -0.16 0.00 0.48 0.00 0.00 55.95 55.78 1x44 s SER 89 Cb 0.03 0.08 0.03 0.00 0.10 0.00 0.00 66.02 66.26 1x44 s SER 89 CO -0.09 -0.27 0.37 0.00 0.98 0.00 0.00 173.24 174.24 1x44 s ALA 90 N -1.40 -0.94 -0.21 5.32 0.00 -0.06 -4.42 121.76 120.05 1x44 s ALA 90 Ca -0.14 0.69 -0.07 0.00 0.00 0.00 0.00 51.96 52.44 1x44 s ALA 90 Cb -0.10 -0.19 -0.03 0.00 0.00 0.00 0.00 23.12 22.80 1x44 s ALA 90 CO -0.01 -0.24 0.05 0.15 0.00 0.00 0.00 175.76 175.71 1x44 s LYS 91 N -0.77 3.78 -0.12 0.00 1.02 -1.26 -0.64 119.74 121.74 1x44 s LYS 91 Ca -0.09 -0.43 0.00 0.00 0.02 0.00 0.00 55.97 55.47 1x44 s LYS 91 Cb -0.04 -3.23 -0.01 0.00 -0.52 0.00 0.00 37.83 34.03 1x44 s LYS 91 CO 0.03 0.04 -0.14 -1.17 -0.92 0.00 0.00 175.35 173.20 1x44 s LEU 92 N 0.98 2.69 -0.10 3.17 2.96 -1.16 -1.85 118.68 125.36 1x44 s LEU 92 Ca 0.03 -0.33 0.03 0.00 -0.22 0.00 0.00 54.13 53.65 1x44 s LEU 92 Cb -0.14 -1.60 0.00 0.00 0.50 0.00 0.00 46.19 44.95 1x44 s LEU 92 CO 0.03 0.17 -0.22 -0.44 -1.32 0.00 0.00 176.35 174.58 1x44 s SER 93 N 0.29 2.89 -0.14 3.68 0.01 -0.93 -3.09 113.70 116.42 1x44 s SER 93 Ca -0.10 -0.53 -0.03 0.00 1.31 0.00 0.00 55.95 56.60 1x44 s SER 93 Cb -0.16 -1.32 -0.03 0.00 0.21 0.00 0.00 66.02 64.72 1x44 s SER 93 CO 0.06 0.12 -0.03 -0.69 0.41 0.00 0.00 173.24 173.10 1x44 s VAL 94 N 0.51 3.97 0.16 3.43 1.01 -1.25 -1.14 120.40 127.09 1x44 s VAL 94 Ca -0.15 -0.34 0.06 0.00 0.00 0.00 0.00 61.98 61.55 1x44 s VAL 94 Cb -0.17 -2.72 -0.04 0.00 0.00 0.00 0.00 36.38 33.45 1x44 s VAL 94 CO 0.06 0.52 -0.13 -0.62 0.00 0.00 0.00 175.10 174.92 1x44 s ASP 95 N 0.04 2.22 -0.50 3.32 2.15 -0.84 -4.80 116.67 118.25 1x44 s ASP 95 Ca 0.01 -0.95 -0.21 0.00 0.43 0.00 0.00 52.55 51.82 1x44 s ASP 95 Cb -0.13 -0.09 0.04 0.00 -0.30 0.00 0.00 42.92 42.44 1x44 s ASP 95 CO 0.03 -0.20 0.73 -0.76 -0.17 0.00 0.00 175.17 174.80 1x44 s LEU 96 N -3.00 4.55 0.95 -1.34 1.43 -1.26 -0.13 118.68 119.89 1x44 s LEU 96 Ca 0.17 -0.56 -0.12 0.00 -1.03 0.00 0.00 54.13 52.59 1x44 s LEU 96 Cb -0.01 -2.66 0.16 0.00 0.03 0.00 0.00 46.19 43.71 1x44 s LEU 96 CO 0.04 -0.96 1.09 -1.59 0.23 0.00 0.00 176.35 175.15 1x44 s LYS 97 N 3.11 0.78 -1.18 1.70 -2.85 -1.26 -4.86 119.74 115.18 1x44 s LYS 97 Ca 0.22 0.89 -0.15 0.00 -1.00 0.00 0.00 55.97 55.93 1x44 s LYS 97 Cb -0.16 -1.75 -0.06 0.00 -2.06 0.00 0.00 37.83 33.81 1x44 s LYS 97 CO 0.16 -2.59 2.21 0.45 0.10 0.00 0.00 175.35 175.69 1x44 n SER 98 N -4.13 4.19 0.00 0.03 2.88 -1.26 -4.16 113.62 111.17 1x44 n SER 98 Ca 0.07 -2.69 0.00 0.00 -1.33 0.00 0.00 58.87 54.92 1x44 n SER 98 Cb 0.55 -1.39 0.00 0.00 -0.75 0.00 0.00 64.21 62.62 1x44 n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x44 n GLY 99 N 4.13 0.97 0.00 0.46 0.00 -1.26 -4.99 105.19 104.50 1x44 n GLY 99 Ca 0.54 -0.40 0.08 0.00 0.00 0.00 0.00 46.02 46.23 1x44 n GLY 99 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 100 N 0.00 0.38 -0.98 1.61 -0.04 -1.26 -4.87 135.00 129.85 1x44 n PRO 100 Ca 0.00 0.06 -0.36 0.00 -0.04 0.00 0.00 63.50 63.16 1x44 n PRO 100 Cb 0.00 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.01 1x44 n PRO 100 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1x44 n SER 101 N -1.11 -5.13 -0.34 3.54 7.64 -1.26 -4.73 113.62 112.22 1x44 n SER 101 Ca 0.10 0.24 0.15 0.00 1.01 0.00 0.00 58.87 60.37 1x44 n SER 101 Cb 0.08 -0.85 0.30 0.00 -1.01 0.00 0.00 64.21 62.73 1x44 n SER 101 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1x44 h SER 102 N -1.05 -0.43 0.00 6.43 4.64 -2.05 -3.53 113.55 117.56 1x44 h SER 102 Ca -0.44 0.28 0.00 0.00 -0.47 0.00 0.00 61.79 61.16 1x44 h SER 102 Cb 1.30 0.47 0.00 0.00 -0.31 0.00 0.00 62.40 63.87 1x44 h SER 102 CO 0.26 -0.36 0.00 0.61 -0.87 0.00 0.00 176.83 176.48