#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 h SER 2 N 0.00 -0.09 -3.96 1.61 0.87 -2.08 -3.45 113.55 106.45 1x44 h SER 2 Ca 0.00 -0.51 -0.50 0.00 -1.23 0.00 0.00 61.79 59.56 1x44 h SER 2 Cb 0.00 0.02 0.04 0.00 -0.44 0.00 0.00 62.40 62.03 1x44 h SER 2 CO 0.00 0.57 0.46 -0.94 -0.53 0.00 0.00 176.83 176.39 1x44 s SER 3 N -5.71 6.53 0.00 6.23 1.04 -1.26 -4.93 113.70 115.60 1x44 s SER 3 Ca -0.13 2.22 0.00 0.00 0.48 0.00 0.00 55.95 58.52 1x44 s SER 3 Cb -0.00 -2.60 0.00 0.00 0.10 0.00 0.00 66.02 63.52 1x44 s SER 3 CO 0.51 -0.66 0.00 0.61 0.98 0.00 0.00 173.24 174.68 1x44 n GLY 4 N 0.49 0.55 2.76 7.32 0.00 -1.26 -5.09 105.19 109.97 1x44 n GLY 4 Ca 0.05 -1.77 -0.18 0.00 0.00 0.00 0.00 46.02 44.11 1x44 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x44 s SER 5 N -4.00 1.32 -0.11 1.61 1.04 -1.26 -5.14 113.70 107.16 1x44 s SER 5 Ca 0.00 -0.14 -0.30 0.00 0.48 0.00 0.00 55.95 55.99 1x44 s SER 5 Cb 0.00 0.34 0.11 0.00 0.10 0.00 0.00 66.02 66.57 1x44 s SER 5 CO 0.00 -0.31 0.92 -0.55 0.98 0.00 0.00 173.24 174.28 1x44 s SER 6 N 2.31 -0.42 0.00 7.02 0.15 -1.26 -5.18 113.70 116.33 1x44 s SER 6 Ca 0.06 0.36 0.00 0.00 0.70 0.00 0.00 55.95 57.07 1x44 s SER 6 Cb -0.15 0.36 0.00 0.00 -1.71 0.00 0.00 66.02 64.52 1x44 s SER 6 CO -0.11 -0.45 0.00 0.61 1.20 0.00 0.00 173.24 174.49 1x44 n GLY 7 N 0.54 -1.46 3.22 9.45 0.00 -1.26 -4.84 105.19 110.84 1x44 n GLY 7 Ca -0.11 -1.18 -0.32 0.00 0.00 0.00 0.00 46.02 44.41 1x44 n GLY 7 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1x44 s ILE 8 N -2.93 2.04 -0.03 -0.61 1.01 -1.26 -4.79 121.20 114.64 1x44 s ILE 8 Ca 0.00 -1.01 -0.02 0.00 0.00 0.00 0.00 60.65 59.61 1x44 s ILE 8 Cb 0.00 -1.76 -0.04 0.00 0.01 0.00 0.00 42.46 40.67 1x44 s ILE 8 CO 0.00 0.56 0.13 -0.04 0.00 0.00 0.00 174.94 175.58 1x44 s MET 9 N 0.32 3.26 -0.60 2.79 -1.94 -1.26 -1.11 119.30 120.77 1x44 s MET 9 Ca -0.18 -0.37 -0.23 0.00 -1.71 0.00 0.00 55.69 53.19 1x44 s MET 9 Cb -0.18 -2.99 0.05 0.00 2.01 0.00 0.00 34.83 33.72 1x44 s MET 9 CO 0.09 0.68 0.95 0.08 -0.01 0.00 0.00 175.02 176.81 1x44 s VAL 10 N -1.21 4.36 0.10 -6.03 1.01 -1.26 0.14 120.40 117.51 1x44 s VAL 10 Ca 0.23 0.01 -0.16 0.00 0.00 0.00 0.00 61.98 62.06 1x44 s VAL 10 Cb -0.12 -4.60 -0.06 0.00 0.00 0.00 0.00 36.38 31.60 1x44 s VAL 10 CO 0.14 -1.26 1.52 0.71 0.00 0.00 0.00 175.10 176.20 1x44 h THR 11 N 6.00 1.27 -3.64 3.92 1.35 -1.57 -3.41 112.91 116.84 1x44 h THR 11 Ca -0.27 -1.05 -0.68 0.00 -0.55 0.00 0.00 66.41 63.86 1x44 h THR 11 Cb 1.07 1.31 -0.30 0.00 -1.73 0.00 0.00 68.15 68.50 1x44 h THR 11 CO 1.13 0.34 -0.68 -0.75 -0.25 0.00 0.00 175.52 175.31 1x44 s LYS 12 N -4.87 2.74 0.38 4.72 2.20 -1.05 -4.96 119.74 118.91 1x44 s LYS 12 Ca -0.13 -1.07 -0.15 0.00 -0.36 0.00 0.00 55.97 54.26 1x44 s LYS 12 Cb 0.09 -3.22 -0.09 0.00 -1.51 0.00 0.00 37.83 33.10 1x44 s LYS 12 CO 0.78 -0.52 0.82 -0.65 -0.36 0.00 0.00 175.35 175.41 1x44 s GLN 13 N 1.36 4.00 0.57 4.03 -0.21 -1.26 -2.82 119.66 125.33 1x44 s GLN 13 Ca -0.01 0.76 -0.20 0.00 0.02 0.00 0.00 55.36 55.92 1x44 s GLN 13 Cb -0.18 -2.33 -0.04 0.00 1.00 0.00 0.00 33.01 31.45 1x44 s GLN 13 CO -0.00 0.03 1.29 -0.51 -2.12 0.00 0.00 175.29 173.98 1x44 s LEU 14 N -3.33 3.77 -0.06 2.90 1.43 -1.26 -4.96 118.68 117.16 1x44 s LEU 14 Ca 0.56 2.61 0.04 0.00 -1.03 0.00 0.00 54.13 56.31 1x44 s LEU 14 Cb -0.10 -4.42 -0.02 0.00 0.03 0.00 0.00 46.19 41.69 1x44 s LEU 14 CO 0.21 -1.61 -0.19 -1.61 0.23 0.00 0.00 176.35 173.38 1x44 s GLU 15 N -3.08 2.60 0.02 1.70 2.02 -1.26 -4.73 118.70 115.96 1x44 s GLU 15 Ca 0.75 -0.80 -0.39 0.00 0.02 0.00 0.00 54.97 54.55 1x44 s GLU 15 Cb -0.37 -2.30 -0.18 0.00 0.10 0.00 0.00 34.13 31.38 1x44 s GLU 15 CO 0.41 0.47 1.24 -3.47 0.02 0.00 0.00 175.26 173.93 1x44 n ASP 16 N 2.72 0.90 -4.25 -0.19 2.03 -1.26 -4.80 116.55 111.70 1x44 n ASP 16 Ca -0.17 1.14 -0.23 0.00 0.52 0.00 0.00 54.79 56.05 1x44 n ASP 16 Cb 0.52 -1.06 -0.13 0.00 -0.72 0.00 0.00 41.12 39.74 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1x44 s THR 17 N 0.43 1.56 -0.23 5.18 2.01 -0.87 -4.98 115.64 118.74 1x44 s THR 17 Ca 0.88 -1.42 -0.01 0.00 0.31 0.00 0.00 61.69 61.45 1x44 s THR 17 Cb -1.12 -1.42 0.07 0.00 0.01 0.00 0.00 72.50 70.04 1x44 s THR 17 CO 0.53 -0.05 0.01 -0.89 -0.69 0.00 0.00 174.62 173.53 1x44 s THR 18 N -1.12 0.99 0.52 -0.82 2.01 -1.26 -1.79 115.64 114.17 1x44 s THR 18 Ca 0.05 -0.96 0.06 0.00 0.31 0.00 0.00 61.69 61.15 1x44 s THR 18 Cb -0.10 -1.44 0.06 0.00 0.01 0.00 0.00 72.50 71.03 1x44 s THR 18 CO 0.03 -0.24 0.48 0.00 -0.69 0.00 0.00 174.62 174.21 1x44 n ALA 19 N 4.86 0.89 -2.37 7.40 0.00 -0.71 -4.98 120.51 125.60 1x44 n ALA 19 Ca -0.09 -2.02 -0.21 0.00 0.00 0.00 0.00 53.44 51.12 1x44 n ALA 19 Cb 0.45 0.76 -0.03 0.00 0.00 0.00 0.00 19.45 20.63 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 -2.48 2.83 -0.39 0.00 2.02 -1.26 -2.14 117.35 115.93 1x44 s TYR 20 Ca 0.37 -0.38 -0.28 0.00 -0.37 0.00 0.00 57.07 56.41 1x44 s TYR 20 Cb -0.03 -1.97 -0.01 0.00 -0.40 0.00 0.00 41.96 39.55 1x44 s TYR 20 CO 0.23 0.04 1.72 0.00 -1.57 0.00 0.00 175.55 175.98 1x44 n GLY 22 N 5.39 0.53 3.92 0.00 0.00 -0.86 -4.89 105.19 109.28 1x44 n GLY 22 Ca 0.21 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.70 2.13 -0.25 1.61 2.02 -0.81 -4.36 118.70 118.35 1x44 s GLU 23 Ca 0.00 -0.15 -0.09 0.00 0.02 0.00 0.00 54.97 54.75 1x44 s GLU 23 Cb 0.00 -2.11 -0.04 0.00 0.10 0.00 0.00 34.13 32.08 1x44 s GLU 23 CO 0.00 -1.34 0.12 0.50 0.02 0.00 0.00 175.26 174.57 1x44 s ARG 24 N -5.34 3.87 -0.02 1.61 3.52 -1.26 0.64 118.95 121.96 1x44 s ARG 24 Ca 0.61 -0.37 -0.14 0.00 -0.13 0.00 0.00 55.73 55.69 1x44 s ARG 24 Cb -0.11 -3.46 -0.05 0.00 -1.56 0.00 0.00 34.95 29.77 1x44 s ARG 24 CO 0.46 -0.08 0.38 0.08 -0.81 0.00 0.00 175.30 175.33 1x44 s VAL 25 N 1.41 5.09 -0.14 7.11 1.01 -1.00 -4.88 120.40 129.00 1x44 s VAL 25 Ca 0.06 0.78 -0.01 0.00 0.00 0.00 0.00 61.98 62.81 1x44 s VAL 25 Cb -0.15 -3.69 0.04 0.00 0.00 0.00 0.00 36.38 32.59 1x44 s VAL 25 CO 0.06 0.57 -0.02 -1.61 0.00 0.00 0.00 175.10 174.09 1x44 s GLU 26 N -0.95 1.06 -0.31 2.72 2.02 -1.26 0.19 118.70 122.18 1x44 s GLU 26 Ca 0.23 -0.29 -0.08 0.00 0.02 0.00 0.00 54.97 54.85 1x44 s GLU 26 Cb -0.16 -1.69 0.01 0.00 0.10 0.00 0.00 34.13 32.39 1x44 s GLU 26 CO 0.12 -0.42 0.12 -0.51 0.02 0.00 0.00 175.26 174.59 1x44 s LEU 27 N 1.78 4.02 0.09 1.80 1.43 -0.04 -4.91 118.68 122.84 1x44 s LEU 27 Ca 0.02 -0.67 0.01 0.00 -1.03 0.00 0.00 54.13 52.46 1x44 s LEU 27 Cb -0.14 -1.93 -0.04 0.00 0.03 0.00 0.00 46.19 44.10 1x44 s LEU 27 CO -0.07 -0.21 0.22 -0.70 0.23 0.00 0.00 176.35 175.82 1x44 s GLU 28 N 1.54 3.37 0.15 1.70 2.12 -1.26 -0.75 118.70 125.58 1x44 s GLU 28 Ca 0.03 -0.52 -0.24 0.00 0.36 0.00 0.00 54.97 54.60 1x44 s GLU 28 Cb -0.17 -2.98 0.06 0.00 0.26 0.00 0.00 34.13 31.30 1x44 s GLU 28 CO 0.04 0.58 0.75 0.00 -0.54 0.00 0.00 175.26 176.09 1x44 s GLU 30 N -3.58 0.89 0.29 0.00 2.02 -1.13 -0.38 118.70 116.83 1x44 s GLU 30 Ca 0.06 -1.14 0.01 0.00 0.02 0.00 0.00 54.97 53.91 1x44 s GLU 30 Cb -0.02 -0.70 -0.00 0.00 0.10 0.00 0.00 34.13 33.51 1x44 s GLU 30 CO -0.05 0.13 0.03 1.33 0.02 0.00 0.00 175.26 176.71 1x44 n VAL 31 N 0.68 0.00 0.46 2.63 0.24 -0.84 -1.85 118.33 119.64 1x44 n VAL 31 Ca -0.17 -1.46 0.12 0.00 -2.04 0.00 0.00 64.34 60.79 1x44 n VAL 31 Cb 0.57 0.36 0.19 0.00 -1.47 0.00 0.00 33.84 33.49 1x44 n VAL 31 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 1x44 h SER 32 N 0.82 0.00 -5.08 -1.34 4.64 0.95 -3.39 113.55 110.15 1x44 h SER 32 Ca -0.24 -0.11 -0.49 0.00 -0.47 0.00 0.00 61.79 60.49 1x44 h SER 32 Cb 0.77 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.80 1x44 h SER 32 CO 0.39 0.05 -0.28 -0.62 -0.87 0.00 0.00 176.83 175.50 1x44 n GLU 33 N -2.37 0.91 -4.37 4.77 -0.58 -1.26 -4.94 120.64 112.80 1x44 n GLU 33 Ca 0.03 -2.84 -0.26 0.00 -0.42 0.00 0.00 57.16 53.68 1x44 n GLU 33 Cb 0.47 0.49 -0.10 0.00 -0.57 0.00 0.00 31.44 31.73 1x44 n GLU 33 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 1x44 s ASP 34 N -3.45 3.92 -1.29 1.62 -4.77 -1.26 -4.65 116.67 106.79 1x44 s ASP 34 Ca 0.15 -0.78 -0.16 0.00 -3.30 0.00 0.00 52.55 48.46 1x44 s ASP 34 Cb -0.01 -0.51 0.16 0.00 -1.09 0.00 0.00 42.92 41.47 1x44 s ASP 34 CO 0.10 0.08 0.41 0.47 0.70 0.00 0.00 175.17 176.92 1x44 n ASP 35 N -0.21 -1.45 -3.18 2.11 8.00 0.16 -4.87 116.55 117.12 1x44 n ASP 35 Ca -0.09 -0.76 -0.19 0.00 0.71 0.00 0.00 54.79 54.47 1x44 n ASP 35 Cb 0.57 -1.29 0.14 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 n ALA 36 N -3.31 -1.46 -3.76 2.24 0.00 -1.26 -5.05 120.51 107.91 1x44 n ALA 36 Ca 0.08 -1.06 -0.30 0.00 0.00 0.00 0.00 53.44 52.17 1x44 n ALA 36 Cb 0.41 -0.06 -0.14 0.00 0.00 0.00 0.00 19.45 19.66 1x44 n ALA 36 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1x44 s ASN 37 N -3.76 3.84 0.50 0.00 3.84 -1.26 -5.03 114.94 113.07 1x44 s ASN 37 Ca 0.46 -2.46 -0.10 0.00 0.21 0.00 0.00 52.86 50.97 1x44 s ASN 37 Cb -0.03 -1.10 -0.05 0.00 -0.55 0.00 0.00 41.25 39.53 1x44 s ASN 37 CO 0.34 -0.30 0.88 0.68 -2.79 0.00 0.00 177.10 175.91 1x44 s VAL 38 N 0.55 4.77 -0.22 -5.21 -7.23 -1.26 -4.68 120.40 107.10 1x44 s VAL 38 Ca 0.16 0.65 -0.00 0.00 -1.81 0.00 0.00 61.98 60.97 1x44 s VAL 38 Cb -0.23 -3.81 0.03 0.00 0.56 0.00 0.00 36.38 32.92 1x44 s VAL 38 CO -0.04 -0.82 -0.11 -0.54 -0.31 0.00 0.00 175.10 173.27 1x44 s LYS 39 N -4.53 2.84 0.02 4.82 1.02 0.10 -4.92 119.74 119.10 1x44 s LYS 39 Ca 0.52 -0.95 -0.17 0.00 0.02 0.00 0.00 55.97 55.39 1x44 s LYS 39 Cb -0.10 -2.83 -0.06 0.00 -0.52 0.00 0.00 37.83 34.31 1x44 s LYS 39 CO 0.42 -0.34 0.47 -1.58 -0.92 0.00 0.00 175.35 173.39 1x44 s TRP 40 N 1.29 3.75 -0.03 3.18 0.52 -1.26 0.21 118.94 126.59 1x44 s TRP 40 Ca 0.01 1.09 0.01 0.00 0.02 0.00 0.00 56.10 57.24 1x44 s TRP 40 Cb -0.16 -2.38 0.02 0.00 -1.15 0.00 0.00 33.47 29.80 1x44 s TRP 40 CO -0.07 0.61 -0.05 -0.06 0.02 0.00 0.00 176.95 177.40 1x44 s PHE 41 N -1.02 0.68 -0.43 -1.98 0.40 0.20 -1.80 117.98 114.03 1x44 s PHE 41 Ca 0.26 -0.17 -0.14 0.00 -0.60 0.00 0.00 56.93 56.28 1x44 s PHE 41 Cb -0.18 -0.58 0.04 0.00 0.51 0.00 0.00 43.02 42.81 1x44 s PHE 41 CO 0.15 -0.15 0.31 0.21 0.70 0.00 0.00 175.22 176.45 1x44 s LYS 42 N 0.69 2.91 -1.55 0.44 2.20 0.30 -0.97 119.74 123.77 1x44 s LYS 42 Ca -0.09 -1.18 0.00 0.00 -0.36 0.00 0.00 55.97 54.34 1x44 s LYS 42 Cb -0.12 -3.97 0.00 0.00 -1.51 0.00 0.00 37.83 32.23 1x44 s LYS 42 CO 0.00 -0.85 0.00 0.09 -0.36 0.00 0.00 175.35 174.23 1x44 n ASN 43 N 5.12 -5.02 0.00 1.43 4.13 -0.87 -1.83 115.26 118.22 1x44 n ASN 43 Ca -0.12 0.10 0.00 0.00 1.68 0.00 0.00 54.58 56.25 1x44 n ASN 43 Cb 0.45 -4.09 0.00 0.00 -1.54 0.00 0.00 39.78 34.61 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1x44 n GLY 44 N -0.98 3.08 3.78 7.41 0.00 -1.26 -5.06 105.19 112.16 1x44 n GLY 44 Ca -0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.48 4.61 0.25 1.61 2.02 -0.76 -4.97 118.70 120.97 1x44 s GLU 45 Ca 0.00 1.28 -0.30 0.00 0.02 0.00 0.00 54.97 55.97 1x44 s GLU 45 Cb 0.00 -3.02 -0.09 0.00 0.10 0.00 0.00 34.13 31.12 1x44 s GLU 45 CO 0.00 0.41 0.98 -2.00 0.02 0.00 0.00 175.26 174.67 1x44 s GLU 46 N -1.65 4.81 0.11 1.61 2.12 -1.26 0.11 118.70 124.54 1x44 s GLU 46 Ca 0.44 1.56 -0.10 0.00 0.36 0.00 0.00 54.97 57.23 1x44 s GLU 46 Cb -0.21 -3.26 -0.06 0.00 0.26 0.00 0.00 34.13 30.86 1x44 s GLU 46 CO 0.26 0.44 0.44 0.42 -0.54 0.00 0.00 175.26 176.28 1x44 s ILE 47 N -1.14 5.04 -0.41 -3.70 1.01 -0.75 -4.84 121.20 116.41 1x44 s ILE 47 Ca 0.42 0.50 0.01 0.00 0.00 0.00 0.00 60.65 61.58 1x44 s ILE 47 Cb -0.27 -3.66 0.14 0.00 0.01 0.00 0.00 42.46 38.68 1x44 s ILE 47 CO 0.34 0.23 0.23 -0.63 0.00 0.00 0.00 174.94 175.11 1x44 s ILE 48 N -1.47 0.97 0.52 2.92 1.09 -1.26 -4.87 121.20 119.11 1x44 s ILE 48 Ca 0.36 -2.29 -0.09 0.00 -1.10 0.00 0.00 60.65 57.53 1x44 s ILE 48 Cb -0.14 -1.69 0.13 0.00 -1.06 0.00 0.00 42.46 39.71 1x44 s ILE 48 CO 0.19 -0.94 0.47 -0.81 -0.10 0.00 0.00 174.94 173.75 1x44 n PRO 49 N 3.68 -1.93 -3.33 2.79 -0.04 -1.26 -4.90 135.00 130.02 1x44 n PRO 49 Ca 0.10 -0.75 0.00 0.00 -0.04 0.00 0.00 63.50 62.82 1x44 n PRO 49 Cb 0.36 -0.70 0.00 0.00 -0.04 0.00 0.00 33.50 33.12 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 -0.63 -1.75 0.28 0.55 0.00 -1.25 -4.87 105.19 97.53 1x44 n GLY 50 Ca 0.06 -1.40 0.17 0.00 0.00 0.00 0.00 46.02 44.86 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 1.15 0.00 -0.85 1.61 0.13 -1.97 -3.13 132.00 128.94 1x44 h PRO 51 Ca 0.00 0.00 -0.47 0.00 -0.87 0.00 0.00 66.00 64.66 1x44 h PRO 51 Cb 0.00 0.00 -0.42 0.00 0.13 0.00 0.00 31.00 30.71 1x44 h PRO 51 CO 0.00 0.01 -0.90 1.63 -0.23 0.00 0.00 178.00 178.51 1x44 n LYS 52 N -3.11 2.95 -4.33 0.86 5.02 -1.26 -5.06 118.16 113.23 1x44 n LYS 52 Ca 0.00 -4.01 -0.17 0.00 -2.02 0.00 0.00 58.31 52.12 1x44 n LYS 52 Cb 0.30 -2.03 -0.10 0.00 -0.02 0.00 0.00 35.03 33.17 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1x44 s SER 53 N -3.59 1.99 -0.05 4.39 0.01 -1.19 -5.07 113.70 110.20 1x44 s SER 53 Ca 0.43 -1.16 -0.18 0.00 1.31 0.00 0.00 55.95 56.35 1x44 s SER 53 Cb 0.39 -0.03 -0.31 0.00 0.21 0.00 0.00 66.02 66.28 1x44 s SER 53 CO -0.02 -0.44 0.80 0.03 0.41 0.00 0.00 173.24 174.02 1x44 h ARG 54 N 2.51 0.35 -6.57 12.44 3.08 -1.91 -3.45 114.38 120.83 1x44 h ARG 54 Ca -0.38 -0.60 -0.51 0.00 0.07 0.00 0.00 59.98 58.56 1x44 h ARG 54 Cb 1.22 0.22 -0.02 0.00 0.08 0.00 0.00 29.97 31.47 1x44 h ARG 54 CO 0.65 1.29 0.32 0.71 -1.07 0.00 0.00 179.97 181.86 1x44 s TYR 55 N -2.49 3.86 -0.22 3.04 2.02 -1.26 -3.67 117.35 118.62 1x44 s TYR 55 Ca -0.15 1.77 -0.02 0.00 -0.37 0.00 0.00 57.07 58.31 1x44 s TYR 55 Cb 0.03 -2.98 0.07 0.00 -0.40 0.00 0.00 41.96 38.68 1x44 s TYR 55 CO 0.84 0.31 0.04 1.03 -1.57 0.00 0.00 175.55 176.20 1x44 s ARG 56 N -0.42 0.76 -0.25 -0.62 0.52 -1.10 -3.81 118.95 114.03 1x44 s ARG 56 Ca 0.43 -0.57 -0.21 0.00 -0.52 0.00 0.00 55.73 54.86 1x44 s ARG 56 Cb -0.24 -2.13 -0.02 0.00 0.52 0.00 0.00 34.95 33.08 1x44 s ARG 56 CO 0.29 -0.69 0.64 0.42 0.02 0.00 0.00 175.30 175.98 1x44 s ILE 57 N 1.78 4.98 -0.04 1.52 1.01 -1.26 -2.75 121.20 126.44 1x44 s ILE 57 Ca 0.00 1.16 0.05 0.00 0.00 0.00 0.00 60.65 61.86 1x44 s ILE 57 Cb -0.17 -3.94 -0.02 0.00 0.01 0.00 0.00 42.46 38.33 1x44 s ILE 57 CO -0.11 0.03 -0.19 -0.60 0.00 0.00 0.00 174.94 174.07 1x44 s ARG 58 N 2.50 2.35 -0.22 2.79 3.52 -0.81 -5.01 118.95 124.07 1x44 s ARG 58 Ca 0.27 -0.79 -0.03 0.00 -0.13 0.00 0.00 55.73 55.05 1x44 s ARG 58 Cb -0.15 -2.25 -0.00 0.00 -1.56 0.00 0.00 34.95 30.99 1x44 s ARG 58 CO 0.08 0.60 -0.07 0.08 -0.81 0.00 0.00 175.30 175.18 1x44 s VAL 59 N -0.69 3.11 -0.32 7.11 1.01 -1.26 -1.19 120.40 128.16 1x44 s VAL 59 Ca 0.11 -0.61 0.02 0.00 0.00 0.00 0.00 61.98 61.50 1x44 s VAL 59 Cb -0.10 -2.41 0.10 0.00 0.00 0.00 0.00 36.38 33.96 1x44 s VAL 59 CO -0.00 0.43 0.07 -1.61 0.00 0.00 0.00 175.10 173.98 1x44 s GLU 60 N 1.44 1.12 7.27 2.72 2.02 -0.62 -5.03 118.70 127.63 1x44 s GLU 60 Ca 0.05 -1.47 0.00 0.00 0.02 0.00 0.00 54.97 53.57 1x44 s GLU 60 Cb -0.14 -2.62 0.00 0.00 0.10 0.00 0.00 34.13 31.47 1x44 s GLU 60 CO -0.05 -0.95 0.00 0.41 0.02 0.00 0.00 175.26 174.69 1x44 n GLY 61 N 4.54 2.82 0.91 -1.39 0.00 -1.26 -1.90 105.19 108.91 1x44 n GLY 61 Ca 0.01 0.01 0.08 0.00 0.00 0.00 0.00 46.02 46.11 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 8.44 3.06 -4.18 1.61 5.02 -1.26 -0.66 118.16 130.18 1x44 n LYS 62 Ca 0.00 -2.60 -0.19 0.00 -2.02 0.00 0.00 58.31 53.50 1x44 n LYS 62 Cb 0.00 -1.68 -0.16 0.00 -0.02 0.00 0.00 35.03 33.17 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 -2.15 0.71 0.40 1.97 -2.85 -0.80 -1.99 119.74 115.03 1x44 s LYS 63 Ca 0.37 -0.14 0.04 0.00 -1.00 0.00 0.00 55.97 55.25 1x44 s LYS 63 Cb 0.27 -0.72 -0.00 0.00 -2.06 0.00 0.00 37.83 35.32 1x44 s LYS 63 CO 0.13 -0.01 0.56 -1.01 0.10 0.00 0.00 175.35 175.12 1x44 s HIS 64 N 0.59 3.09 -0.16 1.78 3.76 0.49 -1.58 115.29 123.26 1x44 s HIS 64 Ca -0.08 -0.09 -0.04 0.00 -0.15 0.00 0.00 55.06 54.70 1x44 s HIS 64 Cb -0.11 -2.19 0.08 0.00 1.11 0.00 0.00 32.58 31.46 1x44 s HIS 64 CO 0.00 -0.23 0.27 0.42 -0.85 0.00 0.00 174.74 174.35 1x44 s ILE 65 N -2.35 -0.42 -0.38 0.60 1.09 -0.34 -1.86 121.20 117.54 1x44 s ILE 65 Ca 0.48 0.15 -0.13 0.00 -1.10 0.00 0.00 60.65 60.05 1x44 s ILE 65 Cb -0.10 -0.54 0.02 0.00 -1.06 0.00 0.00 42.46 40.78 1x44 s ILE 65 CO 0.34 0.02 0.26 -0.22 -0.10 0.00 0.00 174.94 175.23 1x44 s LEU 66 N 2.41 4.86 -0.13 2.97 2.96 0.08 -1.92 118.68 129.91 1x44 s LEU 66 Ca 0.04 -0.84 -0.08 0.00 -0.22 0.00 0.00 54.13 53.03 1x44 s LEU 66 Cb -0.13 -2.11 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 1x44 s LEU 66 CO -0.10 -0.39 0.14 -0.51 -1.32 0.00 0.00 176.35 174.17 1x44 s ILE 67 N 1.65 5.49 -0.30 6.68 -1.16 -1.11 -0.87 121.20 131.58 1x44 s ILE 67 Ca 0.04 0.21 0.03 0.00 -0.51 0.00 0.00 60.65 60.43 1x44 s ILE 67 Cb -0.19 -3.41 0.08 0.00 0.61 0.00 0.00 42.46 39.55 1x44 s ILE 67 CO 0.09 0.59 -0.01 -0.63 -2.81 0.00 0.00 174.94 172.17 1x44 s ILE 68 N -0.83 2.05 -0.40 2.00 1.01 0.13 -2.71 121.20 122.45 1x44 s ILE 68 Ca 0.14 -1.92 -0.28 0.00 0.00 0.00 0.00 60.65 58.59 1x44 s ILE 68 Cb -0.12 -2.38 -0.01 0.00 0.01 0.00 0.00 42.46 39.96 1x44 s ILE 68 CO 0.03 -0.37 1.75 -1.61 0.00 0.00 0.00 174.94 174.74 1x44 s GLU 69 N 1.08 3.22 0.00 2.79 2.02 -1.24 -2.36 118.70 124.21 1x44 s GLU 69 Ca 0.03 1.17 0.00 0.00 0.02 0.00 0.00 54.97 56.19 1x44 s GLU 69 Cb -0.19 -4.21 0.00 0.00 0.10 0.00 0.00 34.13 29.83 1x44 s GLU 69 CO -0.08 -1.99 0.00 0.41 0.02 0.00 0.00 175.26 173.61 1x44 n GLY 70 N 5.42 -2.76 3.41 -1.39 0.00 -1.16 -4.98 105.19 103.73 1x44 n GLY 70 Ca 0.21 -0.29 -0.44 0.00 0.00 0.00 0.00 46.02 45.51 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 0.00 3.30 0.68 4.61 0.00 0.21 -4.82 121.76 125.73 1x44 s ALA 71 Ca 0.00 -2.12 0.03 0.00 0.00 0.00 0.00 51.96 49.87 1x44 s ALA 71 Cb 0.00 -3.68 0.12 0.00 0.00 0.00 0.00 23.12 19.55 1x44 s ALA 71 CO 0.00 -2.55 0.93 0.95 0.00 0.00 0.00 175.76 175.09 1x44 s THR 72 N 3.20 2.11 0.24 0.00 -4.23 -1.26 -2.03 115.64 113.66 1x44 s THR 72 Ca 0.17 -0.74 -0.05 0.00 -1.18 0.00 0.00 61.69 59.89 1x44 s THR 72 Cb -0.20 -2.37 0.23 0.00 1.34 0.00 0.00 72.50 71.50 1x44 s THR 72 CO 0.07 0.00 1.70 0.11 -0.54 0.00 0.00 174.62 175.95 1x44 h LYS 73 N -0.30 0.30 -0.60 3.99 6.56 -1.96 0.34 116.57 124.90 1x44 h LYS 73 Ca -0.34 -0.02 -0.09 0.00 -1.06 0.00 0.00 60.65 59.15 1x44 h LYS 73 Cb 1.27 -0.07 -0.02 0.00 -0.57 0.00 0.00 32.23 32.84 1x44 h LYS 73 CO 0.40 0.20 0.03 0.00 -2.06 0.00 0.00 179.45 178.02 1x44 h ALA 74 N 1.59 0.92 -0.63 3.86 0.00 -1.99 -2.63 119.26 120.38 1x44 h ALA 74 Ca 0.41 -0.29 0.17 0.00 0.00 0.00 0.00 54.91 55.20 1x44 h ALA 74 Cb 0.68 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.22 1x44 h ALA 74 CO -0.48 0.65 0.44 -0.44 0.00 0.00 0.00 179.25 179.43 1x44 h ASP 75 N 0.95 0.09 -0.86 0.00 5.19 -1.29 -3.36 116.42 117.14 1x44 h ASP 75 Ca 0.18 0.01 -0.28 0.00 -0.62 0.00 0.00 57.03 56.31 1x44 h ASP 75 Cb 0.51 -0.01 -0.04 0.00 0.18 0.00 0.00 39.33 39.96 1x44 h ASP 75 CO 0.02 0.05 0.73 0.00 -3.12 0.00 0.00 179.24 176.92 1x44 s ALA 76 N -5.10 1.57 0.24 3.45 0.00 -0.99 -4.88 121.76 116.05 1x44 s ALA 76 Ca -0.06 -1.23 -0.05 0.00 0.00 0.00 0.00 51.96 50.63 1x44 s ALA 76 Cb 0.20 -4.52 -0.02 0.00 0.00 0.00 0.00 23.12 18.78 1x44 s ALA 76 CO 0.74 -4.86 0.30 0.00 0.00 0.00 0.00 175.76 171.95 1x44 s ALA 77 N 10.78 0.66 -0.67 0.00 0.00 -1.16 -4.90 121.76 126.47 1x44 s ALA 77 Ca 0.74 -1.41 -0.27 0.00 0.00 0.00 0.00 51.96 51.02 1x44 s ALA 77 Cb -0.09 1.25 0.02 0.00 0.00 0.00 0.00 23.12 24.31 1x44 s ALA 77 CO 0.04 -0.71 1.34 -2.00 0.00 0.00 0.00 175.76 174.43 1x44 s GLU 78 N -3.94 3.22 -0.37 0.00 2.12 -1.26 -2.91 118.70 115.56 1x44 s GLU 78 Ca 0.32 0.05 -0.23 0.00 0.36 0.00 0.00 54.97 55.47 1x44 s GLU 78 Cb 0.03 -4.16 0.01 0.00 0.26 0.00 0.00 34.13 30.27 1x44 s GLU 78 CO 0.13 -2.08 0.79 0.71 -0.54 0.00 0.00 175.26 174.27 1x44 s TYR 79 N 5.94 3.10 -0.04 5.30 1.51 0.32 -2.05 117.35 131.42 1x44 s TYR 79 Ca 0.42 0.51 0.06 0.00 -1.01 0.00 0.00 57.07 57.06 1x44 s TYR 79 Cb -0.09 -3.44 -0.01 0.00 -0.11 0.00 0.00 41.96 38.31 1x44 s TYR 79 CO 0.19 -0.76 -0.23 -1.12 -1.11 0.00 0.00 175.55 172.51 1x44 s SER 80 N 1.88 2.85 0.41 2.29 0.01 -0.15 -1.23 113.70 119.76 1x44 s SER 80 Ca 0.31 -0.46 0.08 0.00 1.31 0.00 0.00 55.95 57.19 1x44 s SER 80 Cb -0.13 -0.64 0.01 0.00 0.21 0.00 0.00 66.02 65.46 1x44 s SER 80 CO 0.18 0.25 0.56 0.68 0.41 0.00 0.00 173.24 175.32 1x44 s VAL 81 N -0.25 3.12 -0.24 3.43 -7.23 -0.07 0.62 120.40 119.78 1x44 s VAL 81 Ca 0.00 -0.99 -0.03 0.00 -1.81 0.00 0.00 61.98 59.15 1x44 s VAL 81 Cb -0.12 -3.05 0.13 0.00 0.56 0.00 0.00 36.38 33.90 1x44 s VAL 81 CO 0.02 -0.02 0.37 -0.32 -0.31 0.00 0.00 175.10 174.84 1x44 s MET 82 N -4.34 0.33 0.42 4.82 1.75 0.55 -2.65 119.30 120.18 1x44 s MET 82 Ca 0.54 0.54 0.04 0.00 -1.25 0.00 0.00 55.69 55.55 1x44 s MET 82 Cb -0.10 -0.49 0.08 0.00 2.84 0.00 0.00 34.83 37.16 1x44 s MET 82 CO 0.33 -0.62 0.58 0.25 -0.65 0.00 0.00 175.02 174.91 1x44 n THR 83 N 5.36 0.00 0.37 10.11 -2.24 0.43 -0.72 114.28 127.58 1x44 n THR 83 Ca -0.04 -1.18 0.04 0.00 -2.27 0.00 0.00 64.05 60.61 1x44 n THR 83 Cb 0.50 -0.83 0.20 0.00 -2.10 0.00 0.00 70.33 68.10 1x44 n THR 83 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1x44 n THR 84 N -2.04 1.03 -2.04 4.28 -2.24 -1.26 -3.57 114.28 108.44 1x44 n THR 84 Ca 0.11 0.26 -0.03 0.00 -2.27 0.00 0.00 64.05 62.12 1x44 n THR 84 Cb 0.39 -1.11 -0.00 0.00 -2.10 0.00 0.00 70.33 67.51 1x44 n THR 84 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x44 n GLY 85 N -0.58 0.22 3.58 3.38 0.00 -1.07 -4.15 105.19 106.57 1x44 n GLY 85 Ca 0.03 -0.03 -0.10 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.55 -0.30 -0.20 -0.02 0.00 -0.27 -4.05 107.32 101.94 1x44 s GLY 86 Ca 0.02 0.03 -0.18 0.00 0.00 0.00 0.00 44.72 44.59 1x44 s GLY 86 CO -0.02 -0.05 0.53 -0.86 0.00 0.00 0.00 173.10 172.70 1x44 s GLN 87 N -3.84 0.61 0.08 2.90 -2.07 -1.26 -0.43 119.66 115.65 1x44 s GLN 87 Ca 0.06 0.75 0.01 0.00 -1.82 0.00 0.00 55.36 54.37 1x44 s GLN 87 Cb -0.02 0.28 -0.04 0.00 -1.09 0.00 0.00 33.01 32.14 1x44 s GLN 87 CO -0.04 -0.08 -0.05 0.45 -1.32 0.00 0.00 175.29 174.25 1x44 s SER 88 N 0.37 0.93 0.02 12.60 0.15 -1.09 -4.95 113.70 121.73 1x44 s SER 88 Ca -0.01 -0.99 -0.02 0.00 0.70 0.00 0.00 55.95 55.63 1x44 s SER 88 Cb -0.04 0.13 -0.01 0.00 -1.71 0.00 0.00 66.02 64.38 1x44 s SER 88 CO -0.00 -0.50 0.01 -0.94 1.20 0.00 0.00 173.24 173.01 1x44 s SER 89 N -2.98 0.19 -0.17 5.45 1.04 -1.26 -0.89 113.70 115.08 1x44 s SER 89 Ca 0.10 -0.43 -0.17 0.00 0.48 0.00 0.00 55.95 55.93 1x44 s SER 89 Cb 0.06 0.13 0.05 0.00 0.10 0.00 0.00 66.02 66.35 1x44 s SER 89 CO -0.06 -0.32 0.48 0.00 0.98 0.00 0.00 173.24 174.32 1x44 s ALA 90 N -1.44 -1.19 -0.24 5.32 0.00 -0.36 -4.44 121.76 119.41 1x44 s ALA 90 Ca -0.16 1.32 -0.11 0.00 0.00 0.00 0.00 51.96 53.01 1x44 s ALA 90 Cb -0.09 -0.74 -0.05 0.00 0.00 0.00 0.00 23.12 22.24 1x44 s ALA 90 CO -0.00 -0.23 0.20 0.15 0.00 0.00 0.00 175.76 175.88 1x44 s LYS 91 N 0.17 4.07 -0.28 0.00 1.02 -1.26 -0.52 119.74 122.94 1x44 s LYS 91 Ca -0.01 -0.20 -0.04 0.00 0.02 0.00 0.00 55.97 55.74 1x44 s LYS 91 Cb -0.03 -3.56 0.02 0.00 -0.52 0.00 0.00 37.83 33.74 1x44 s LYS 91 CO 0.01 0.01 0.01 -1.17 -0.92 0.00 0.00 175.35 173.30 1x44 s LEU 92 N 1.20 3.57 -0.19 3.17 2.96 -1.15 -2.05 118.68 126.19 1x44 s LEU 92 Ca 0.09 -0.82 -0.08 0.00 -0.22 0.00 0.00 54.13 53.11 1x44 s LEU 92 Cb -0.14 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 1x44 s LEU 92 CO 0.06 -0.17 0.08 -0.44 -1.32 0.00 0.00 176.35 174.56 1x44 s SER 93 N 1.41 5.82 -0.14 3.68 0.01 -0.74 -3.01 113.70 120.73 1x44 s SER 93 Ca 0.01 0.14 -0.03 0.00 1.31 0.00 0.00 55.95 57.38 1x44 s SER 93 Cb -0.17 -2.00 -0.03 0.00 0.21 0.00 0.00 66.02 64.03 1x44 s SER 93 CO -0.01 0.18 -0.05 -0.69 0.41 0.00 0.00 173.24 173.09 1x44 s VAL 94 N 0.32 3.81 0.18 3.43 1.01 -1.26 -1.73 120.40 126.16 1x44 s VAL 94 Ca 0.05 -0.40 0.02 0.00 0.00 0.00 0.00 61.98 61.65 1x44 s VAL 94 Cb -0.12 -2.65 -0.05 0.00 0.00 0.00 0.00 36.38 33.57 1x44 s VAL 94 CO -0.00 0.52 0.02 -1.81 0.00 0.00 0.00 175.10 173.82 1x44 s ASP 95 N 0.14 1.15 -0.27 3.32 1.01 -0.91 -4.89 116.67 116.22 1x44 s ASP 95 Ca -0.02 -1.20 -0.16 0.00 0.71 0.00 0.00 52.55 51.88 1x44 s ASP 95 Cb -0.14 0.14 -0.03 0.00 1.01 0.00 0.00 42.92 43.89 1x44 s ASP 95 CO 0.03 -0.60 0.41 -0.76 0.21 0.00 0.00 175.17 174.46 1x44 s LEU 96 N -3.18 4.05 -0.01 1.23 1.02 -1.26 0.55 118.68 121.07 1x44 s LEU 96 Ca 0.26 0.34 -0.24 0.00 0.02 0.00 0.00 54.13 54.51 1x44 s LEU 96 Cb 0.06 -2.48 -0.16 0.00 0.02 0.00 0.00 46.19 43.63 1x44 s LEU 96 CO 0.05 -0.21 1.14 0.07 0.02 0.00 0.00 176.35 177.42 1x44 h LYS 97 N 8.14 -0.33 -5.40 1.70 2.10 -1.95 -3.44 116.57 117.39 1x44 h LYS 97 Ca -0.31 0.02 -0.65 0.00 -2.00 0.00 0.00 60.65 57.71 1x44 h LYS 97 Cb 1.16 0.07 -0.24 0.00 -0.90 0.00 0.00 32.23 32.33 1x44 h LYS 97 CO 0.66 0.02 -0.71 -1.54 -2.00 0.00 0.00 179.45 175.88 1x44 s SER 98 N -5.21 4.44 0.09 7.07 1.04 -1.26 -5.12 113.70 114.75 1x44 s SER 98 Ca -0.14 -0.20 0.07 0.00 0.48 0.00 0.00 55.95 56.16 1x44 s SER 98 Cb 0.02 -1.64 -0.03 0.00 0.10 0.00 0.00 66.02 64.46 1x44 s SER 98 CO 0.53 0.19 -0.20 -0.83 0.98 0.00 0.00 173.24 173.91 1x44 s GLY 99 N 0.24 1.15 0.38 7.32 0.00 -1.26 -5.02 107.32 110.13 1x44 s GLY 99 Ca -0.05 -1.17 0.28 0.00 0.00 0.00 0.00 44.72 43.77 1x44 s GLY 99 CO 0.04 -1.17 1.83 -0.56 0.00 0.00 0.00 173.10 173.24 1x44 h PRO 100 N 4.21 0.00 -6.00 2.90 0.13 -2.01 -3.45 132.00 127.77 1x44 h PRO 100 Ca -0.45 0.00 -0.87 0.00 -0.87 0.00 0.00 66.00 63.81 1x44 h PRO 100 Cb 1.18 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.32 1x44 h PRO 100 CO 0.40 0.00 0.68 0.43 -0.23 0.00 0.00 178.00 179.28 1x44 n SER 101 N -2.60 1.21 0.18 1.44 7.64 -1.26 -4.85 113.62 115.39 1x44 n SER 101 Ca 0.01 1.19 -0.13 0.00 1.01 0.00 0.00 58.87 60.95 1x44 n SER 101 Cb 0.25 -0.89 -0.08 0.00 -1.01 0.00 0.00 64.21 62.49 1x44 n SER 101 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1x44 h SER 102 N 5.01 -0.40 0.00 6.43 0.02 -2.07 -3.55 113.55 118.99 1x44 h SER 102 Ca -0.44 -0.15 0.00 0.00 -0.84 0.00 0.00 61.79 60.36 1x44 h SER 102 Cb 1.37 0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.01 1x44 h SER 102 CO 0.97 -0.03 0.00 0.61 -1.14 0.00 0.00 176.83 177.24