#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 1.96 -0.15 1.61 1.04 -1.26 -5.13 113.70 111.77 1x44 s SER 2 Ca 0.00 -0.33 -0.08 0.00 0.48 0.00 0.00 55.95 56.03 1x44 s SER 2 Cb 0.00 -0.89 -0.04 0.00 0.10 0.00 0.00 66.02 65.19 1x44 s SER 2 CO 0.00 0.02 0.11 -0.94 0.98 0.00 0.00 173.24 173.42 1x44 s SER 3 N 0.78 6.13 0.00 7.02 1.04 -1.26 -4.95 113.70 122.45 1x44 s SER 3 Ca -0.12 0.31 0.00 0.00 0.48 0.00 0.00 55.95 56.62 1x44 s SER 3 Cb -0.16 -2.01 0.00 0.00 0.10 0.00 0.00 66.02 63.96 1x44 s SER 3 CO 0.02 0.30 0.00 0.61 0.98 0.00 0.00 173.24 175.16 1x44 n GLY 4 N 2.68 -2.36 0.59 7.32 0.00 -1.26 -5.03 105.19 107.14 1x44 n GLY 4 Ca -0.18 -1.20 -0.13 0.00 0.00 0.00 0.00 46.02 44.51 1x44 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x44 n SER 5 N -0.82 1.04 -4.94 1.61 7.64 -1.26 -5.05 113.62 111.84 1x44 n SER 5 Ca 0.00 0.17 -0.24 0.00 1.01 0.00 0.00 58.87 59.81 1x44 n SER 5 Cb 0.00 -0.42 0.04 0.00 -1.01 0.00 0.00 64.21 62.82 1x44 n SER 5 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1x44 s SER 6 N -6.16 5.41 0.74 6.43 0.01 -1.26 -5.10 113.70 113.77 1x44 s SER 6 Ca -0.18 0.41 -0.03 0.00 1.31 0.00 0.00 55.95 57.46 1x44 s SER 6 Cb 0.06 -1.36 0.13 0.00 0.21 0.00 0.00 66.02 65.05 1x44 s SER 6 CO 0.23 -1.12 0.82 0.61 0.41 0.00 0.00 173.24 174.19 1x44 n GLY 7 N -2.50 0.15 3.37 3.44 0.00 -1.26 -4.95 105.19 103.44 1x44 n GLY 7 Ca 0.05 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.81 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 -2.53 3.14 -0.13 -0.61 1.01 -1.26 -4.76 121.20 116.07 1x44 s ILE 8 Ca 0.52 -0.62 -0.03 0.00 0.00 0.00 0.00 60.65 60.52 1x44 s ILE 8 Cb -0.03 -2.33 -0.03 0.00 0.01 0.00 0.00 42.46 40.08 1x44 s ILE 8 CO 0.35 0.51 -0.02 -0.04 0.00 0.00 0.00 174.94 175.74 1x44 s MET 9 N 0.46 3.39 -0.67 2.79 -1.94 -1.25 -0.97 119.30 121.11 1x44 s MET 9 Ca -0.09 -0.48 -0.27 0.00 -1.71 0.00 0.00 55.69 53.15 1x44 s MET 9 Cb -0.16 -2.86 0.01 0.00 2.01 0.00 0.00 34.83 33.83 1x44 s MET 9 CO 0.04 0.43 1.54 0.08 -0.01 0.00 0.00 175.02 177.10 1x44 s VAL 10 N -0.14 3.56 0.17 -6.03 1.01 -1.26 -0.69 120.40 117.03 1x44 s VAL 10 Ca 0.03 0.33 -0.11 0.00 0.00 0.00 0.00 61.98 62.24 1x44 s VAL 10 Cb -0.13 -4.46 0.07 0.00 0.00 0.00 0.00 36.38 31.86 1x44 s VAL 10 CO 0.02 -1.40 1.70 0.71 0.00 0.00 0.00 175.10 176.13 1x44 h THR 11 N 6.42 1.25 -3.60 3.92 1.35 -1.67 -3.38 112.91 117.20 1x44 h THR 11 Ca -0.27 -0.85 -0.67 0.00 -0.55 0.00 0.00 66.41 64.06 1x44 h THR 11 Cb 1.10 0.65 -0.38 0.00 -1.73 0.00 0.00 68.15 67.79 1x44 h THR 11 CO 1.25 0.32 -0.65 -0.75 -0.25 0.00 0.00 175.52 175.44 1x44 s LYS 12 N -5.38 1.71 0.81 4.72 2.20 -1.15 -4.96 119.74 117.69 1x44 s LYS 12 Ca -0.13 -1.86 -0.11 0.00 -0.36 0.00 0.00 55.97 53.52 1x44 s LYS 12 Cb 0.13 -3.37 0.08 0.00 -1.51 0.00 0.00 37.83 33.16 1x44 s LYS 12 CO 0.81 -1.00 1.10 -0.65 -0.36 0.00 0.00 175.35 175.25 1x44 s GLN 13 N 0.99 1.92 0.68 4.03 -1.52 -1.26 -2.83 119.66 121.67 1x44 s GLN 13 Ca 0.10 1.17 -0.16 0.00 -1.95 0.00 0.00 55.36 54.52 1x44 s GLN 13 Cb -0.21 -1.86 0.01 0.00 -0.22 0.00 0.00 33.01 30.74 1x44 s GLN 13 CO -0.06 -1.88 1.20 -0.51 -0.25 0.00 0.00 175.29 173.79 1x44 s LEU 14 N -6.07 3.43 -0.05 2.90 1.43 -1.26 -4.93 118.68 114.14 1x44 s LEU 14 Ca 0.62 2.35 0.06 0.00 -1.03 0.00 0.00 54.13 56.12 1x44 s LEU 14 Cb -0.18 -4.59 -0.01 0.00 0.03 0.00 0.00 46.19 41.44 1x44 s LEU 14 CO 0.57 -2.00 -0.22 -1.83 0.23 0.00 0.00 176.35 173.09 1x44 s GLU 15 N -3.74 2.20 0.10 1.70 -1.05 -1.26 -4.80 118.70 111.85 1x44 s GLU 15 Ca 0.75 -0.80 -0.35 0.00 -0.15 0.00 0.00 54.97 54.42 1x44 s GLU 15 Cb -0.29 -1.91 -0.17 0.00 -0.44 0.00 0.00 34.13 31.31 1x44 s GLU 15 CO 0.41 0.35 1.10 -3.47 0.95 0.00 0.00 175.26 174.61 1x44 n ASP 16 N 2.94 0.72 -4.17 0.83 2.03 -1.26 -4.76 116.55 112.88 1x44 n ASP 16 Ca -0.17 1.14 -0.22 0.00 0.52 0.00 0.00 54.79 56.06 1x44 n ASP 16 Cb 0.52 -1.09 -0.14 0.00 -0.72 0.00 0.00 41.12 39.69 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 -0.07 1.27 -0.25 5.18 2.01 -0.91 -4.98 115.64 117.89 1x44 s THR 17 Ca 0.80 -1.02 -0.00 0.00 0.31 0.00 0.00 61.69 61.78 1x44 s THR 17 Cb -1.01 -1.13 0.07 0.00 0.01 0.00 0.00 72.50 70.45 1x44 s THR 17 CO 0.53 0.09 0.02 -0.89 -0.69 0.00 0.00 174.62 173.68 1x44 s THR 18 N -0.79 1.15 0.47 -0.82 2.01 -1.26 -2.02 115.64 114.39 1x44 s THR 18 Ca 0.04 -1.18 0.03 0.00 0.31 0.00 0.00 61.69 60.89 1x44 s THR 18 Cb -0.08 -1.63 0.03 0.00 0.01 0.00 0.00 72.50 70.83 1x44 s THR 18 CO 0.01 -0.32 0.26 0.00 -0.69 0.00 0.00 174.62 173.89 1x44 n ALA 19 N 4.78 0.65 -2.42 7.40 0.00 -0.60 -4.99 120.51 125.33 1x44 n ALA 19 Ca -0.07 -1.96 -0.25 0.00 0.00 0.00 0.00 53.44 51.15 1x44 n ALA 19 Cb 0.44 0.88 -0.06 0.00 0.00 0.00 0.00 19.45 20.72 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 -2.46 2.41 -0.22 0.00 2.02 -1.26 -1.42 117.35 116.42 1x44 s TYR 20 Ca 0.20 -0.64 -0.29 0.00 -0.37 0.00 0.00 57.07 55.97 1x44 s TYR 20 Cb -0.02 -1.96 -0.03 0.00 -0.40 0.00 0.00 41.96 39.55 1x44 s TYR 20 CO 0.13 0.04 1.75 0.00 -1.57 0.00 0.00 175.55 175.90 1x44 n GLY 22 N 4.94 2.44 3.67 0.00 0.00 -0.27 -4.91 105.19 111.06 1x44 n GLY 22 Ca 0.21 -0.05 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 0.95 -0.22 1.61 0.41 -0.95 -3.71 118.70 116.79 1x44 s GLU 23 Ca 0.00 1.57 -0.14 0.00 -0.41 0.00 0.00 54.97 55.99 1x44 s GLU 23 Cb 0.00 -1.72 -0.04 0.00 -1.78 0.00 0.00 34.13 30.59 1x44 s GLU 23 CO 0.00 -2.69 0.32 0.50 -0.49 0.00 0.00 175.26 172.90 1x44 s ARG 24 N -4.64 4.12 -0.08 1.61 3.52 -1.26 0.21 118.95 122.43 1x44 s ARG 24 Ca 0.67 0.03 -0.12 0.00 -0.13 0.00 0.00 55.73 56.18 1x44 s ARG 24 Cb -0.23 -3.55 -0.05 0.00 -1.56 0.00 0.00 34.95 29.56 1x44 s ARG 24 CO 0.58 -0.03 0.30 0.08 -0.81 0.00 0.00 175.30 175.42 1x44 s VAL 25 N 1.30 5.24 -0.14 7.11 1.01 -1.13 -4.91 120.40 128.90 1x44 s VAL 25 Ca 0.15 0.59 -0.01 0.00 0.00 0.00 0.00 61.98 62.71 1x44 s VAL 25 Cb -0.14 -3.61 0.04 0.00 0.00 0.00 0.00 36.38 32.67 1x44 s VAL 25 CO 0.07 0.53 -0.04 -1.61 0.00 0.00 0.00 175.10 174.05 1x44 s GLU 26 N -0.58 1.23 -0.34 2.72 2.02 -1.26 -0.30 118.70 122.19 1x44 s GLU 26 Ca 0.19 -0.31 -0.09 0.00 0.02 0.00 0.00 54.97 54.78 1x44 s GLU 26 Cb -0.14 -1.70 0.02 0.00 0.10 0.00 0.00 34.13 32.41 1x44 s GLU 26 CO 0.08 -0.38 0.15 -0.51 0.02 0.00 0.00 175.26 174.62 1x44 s LEU 27 N 1.74 4.39 0.04 1.80 1.43 -0.07 -4.91 118.68 123.09 1x44 s LEU 27 Ca 0.03 -0.92 -0.02 0.00 -1.03 0.00 0.00 54.13 52.19 1x44 s LEU 27 Cb -0.14 -1.96 -0.04 0.00 0.03 0.00 0.00 46.19 44.08 1x44 s LEU 27 CO -0.07 -0.31 0.23 -0.70 0.23 0.00 0.00 176.35 175.72 1x44 s GLU 28 N 1.52 3.48 0.19 1.70 2.12 -1.26 -0.91 118.70 125.54 1x44 s GLU 28 Ca 0.02 -0.31 -0.22 0.00 0.36 0.00 0.00 54.97 54.82 1x44 s GLU 28 Cb -0.19 -3.04 0.05 0.00 0.26 0.00 0.00 34.13 31.21 1x44 s GLU 28 CO 0.05 0.62 0.61 0.00 -0.54 0.00 0.00 175.26 176.01 1x44 s GLU 30 N -3.81 1.26 0.34 0.00 2.02 -1.13 -0.12 118.70 117.26 1x44 s GLU 30 Ca 0.05 -1.48 0.03 0.00 0.02 0.00 0.00 54.97 53.59 1x44 s GLU 30 Cb -0.02 -1.14 -0.01 0.00 0.10 0.00 0.00 34.13 33.06 1x44 s GLU 30 CO -0.07 0.21 0.11 1.33 0.02 0.00 0.00 175.26 176.86 1x44 n VAL 31 N -0.04 0.00 0.02 2.63 0.24 -0.73 -2.21 118.33 118.24 1x44 n VAL 31 Ca -0.11 -1.97 -0.06 0.00 -2.04 0.00 0.00 64.34 60.17 1x44 n VAL 31 Cb 0.59 0.68 -0.11 0.00 -1.47 0.00 0.00 33.84 33.53 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 1.32 0.00 -4.56 -1.34 0.87 -1.23 -3.40 113.55 105.21 1x44 h SER 32 Ca -0.27 0.00 -0.68 0.00 -1.23 0.00 0.00 61.79 59.61 1x44 h SER 32 Cb 1.01 0.00 -0.30 0.00 -0.44 0.00 0.00 62.40 62.67 1x44 h SER 32 CO 0.43 0.88 -0.88 -1.61 -0.53 0.00 0.00 176.83 175.11 1x44 s GLU 33 N -2.72 2.02 1.04 2.24 2.02 -1.26 -4.98 118.70 117.06 1x44 s GLU 33 Ca -0.02 -0.91 -0.12 0.00 0.02 0.00 0.00 54.97 53.94 1x44 s GLU 33 Cb 0.09 -1.97 0.21 0.00 0.10 0.00 0.00 34.13 32.56 1x44 s GLU 33 CO 0.81 0.54 1.07 0.34 0.02 0.00 0.00 175.26 178.05 1x44 s ASP 34 N -0.64 2.04 -1.20 -0.19 2.15 -1.26 -3.45 116.67 114.13 1x44 s ASP 34 Ca 0.10 1.66 -0.03 0.00 0.43 0.00 0.00 52.55 54.71 1x44 s ASP 34 Cb -0.10 -2.32 0.00 0.00 -0.30 0.00 0.00 42.92 40.21 1x44 s ASP 34 CO -0.01 -3.57 0.06 -0.67 -0.17 0.00 0.00 175.17 170.81 1x44 n ASP 35 N -4.51 0.34 -4.49 -0.34 2.03 -1.01 -4.80 116.55 103.77 1x44 n ASP 35 Ca 0.06 -1.01 -0.42 0.00 0.52 0.00 0.00 54.79 53.93 1x44 n ASP 35 Cb 0.54 -1.25 -0.03 0.00 -0.72 0.00 0.00 41.12 39.65 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 s ALA 36 N -4.07 3.00 -0.84 -1.67 0.00 -1.22 -4.94 121.76 112.02 1x44 s ALA 36 Ca 0.04 -1.75 -0.22 0.00 0.00 0.00 0.00 51.96 50.03 1x44 s ALA 36 Cb -0.02 -4.02 -0.19 0.00 0.00 0.00 0.00 23.12 18.89 1x44 s ALA 36 CO 0.79 -2.98 2.22 -1.71 0.00 0.00 0.00 175.76 174.08 1x44 n ASN 37 N 8.22 0.93 -4.89 0.00 5.15 -1.26 -4.89 115.26 118.51 1x44 n ASN 37 Ca 0.01 -1.56 -0.29 0.00 -0.60 0.00 0.00 54.58 52.14 1x44 n ASN 37 Cb 0.47 -1.43 0.00 0.00 -0.53 0.00 0.00 39.78 38.29 1x44 n ASN 37 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 1x44 s VAL 38 N 12.15 4.83 -0.27 3.44 -7.23 -1.26 -4.76 120.40 127.29 1x44 s VAL 38 Ca 0.91 0.45 0.01 0.00 -1.81 0.00 0.00 61.98 61.54 1x44 s VAL 38 Cb -0.22 -3.86 0.05 0.00 0.56 0.00 0.00 36.38 32.91 1x44 s VAL 38 CO 0.18 -0.96 -0.08 -0.54 -0.31 0.00 0.00 175.10 173.39 1x44 s LYS 39 N -4.90 2.37 -0.24 4.82 1.02 0.57 -4.90 119.74 118.48 1x44 s LYS 39 Ca 0.50 -1.28 -0.24 0.00 0.02 0.00 0.00 55.97 54.98 1x44 s LYS 39 Cb -0.11 -2.96 -0.01 0.00 -0.52 0.00 0.00 37.83 34.23 1x44 s LYS 39 CO 0.48 -0.56 0.78 -1.58 -0.92 0.00 0.00 175.35 173.56 1x44 s TRP 40 N 1.17 3.31 -0.06 3.18 0.52 -1.26 -0.14 118.94 125.66 1x44 s TRP 40 Ca -0.07 1.07 0.03 0.00 0.02 0.00 0.00 56.10 57.16 1x44 s TRP 40 Cb -0.19 -3.00 -0.03 0.00 -1.15 0.00 0.00 33.47 29.10 1x44 s TRP 40 CO -0.04 -0.37 -0.13 -0.06 0.02 0.00 0.00 176.95 176.37 1x44 s PHE 41 N 2.70 2.74 -0.43 -1.98 0.40 0.95 -1.79 117.98 120.57 1x44 s PHE 41 Ca 0.33 -0.15 -0.09 0.00 -0.60 0.00 0.00 56.93 56.42 1x44 s PHE 41 Cb -0.15 -1.65 0.09 0.00 0.51 0.00 0.00 43.02 41.81 1x44 s PHE 41 CO 0.08 0.19 0.29 0.21 0.70 0.00 0.00 175.22 176.69 1x44 s LYS 42 N -0.69 2.59 -1.46 0.44 2.20 0.20 -1.64 119.74 121.38 1x44 s LYS 42 Ca 0.11 -1.53 0.00 0.00 -0.36 0.00 0.00 55.97 54.19 1x44 s LYS 42 Cb -0.11 -3.83 0.00 0.00 -1.51 0.00 0.00 37.83 32.38 1x44 s LYS 42 CO 0.01 -1.02 0.00 0.09 -0.36 0.00 0.00 175.35 174.07 1x44 n ASN 43 N 4.93 -4.71 0.00 1.43 4.13 -0.80 -2.19 115.26 118.05 1x44 n ASN 43 Ca -0.10 0.18 0.00 0.00 1.68 0.00 0.00 54.58 56.35 1x44 n ASN 43 Cb 0.42 -3.70 0.00 0.00 -1.54 0.00 0.00 39.78 34.96 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 -1.06 2.14 3.81 7.41 0.00 -1.26 -5.07 105.19 111.16 1x44 n GLY 44 Ca -0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 1x44 n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1x44 s GLU 45 N -0.08 3.89 -0.04 1.61 -1.05 -0.93 -4.96 118.70 117.13 1x44 s GLU 45 Ca 0.00 1.21 -0.21 0.00 -0.15 0.00 0.00 54.97 55.82 1x44 s GLU 45 Cb 0.00 -2.12 -0.05 0.00 -0.44 0.00 0.00 34.13 31.53 1x44 s GLU 45 CO 0.00 -0.34 0.61 -2.00 0.95 0.00 0.00 175.26 174.48 1x44 s GLU 46 N -3.44 4.36 -0.05 -4.83 2.12 -1.26 0.58 118.70 116.18 1x44 s GLU 46 Ca 0.64 0.73 -0.19 0.00 0.36 0.00 0.00 54.97 56.51 1x44 s GLU 46 Cb -0.13 -3.39 -0.05 0.00 0.26 0.00 0.00 34.13 30.82 1x44 s GLU 46 CO 0.21 0.24 0.55 0.42 -0.54 0.00 0.00 175.26 176.14 1x44 s ILE 47 N 0.25 5.03 -0.50 -3.70 1.01 -0.74 -4.88 121.20 117.67 1x44 s ILE 47 Ca 0.32 1.13 0.03 0.00 0.00 0.00 0.00 60.65 62.14 1x44 s ILE 47 Cb -0.18 -3.88 0.13 0.00 0.01 0.00 0.00 42.46 38.54 1x44 s ILE 47 CO 0.16 0.39 0.25 -0.63 0.00 0.00 0.00 174.94 175.11 1x44 s ILE 48 N 0.09 2.26 0.00 2.92 -1.09 -1.26 -4.81 121.20 119.31 1x44 s ILE 48 Ca 0.29 -3.10 0.00 0.00 -2.23 0.00 0.00 60.65 55.61 1x44 s ILE 48 Cb -0.17 -2.57 0.00 0.00 -1.58 0.00 0.00 42.46 38.14 1x44 s ILE 48 CO 0.15 -0.82 0.00 -0.81 -1.23 0.00 0.00 174.94 172.22 1x44 n PRO 49 N 3.24 -0.14 -3.23 2.79 -0.04 -1.26 -4.96 135.00 131.40 1x44 n PRO 49 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1x44 n PRO 49 Cb 0.33 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.79 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 2.45 -0.92 0.23 0.55 0.00 -1.26 -4.87 105.19 101.37 1x44 n GLY 50 Ca 0.00 -1.36 0.16 0.00 0.00 0.00 0.00 46.02 44.82 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 1.52 0.00 -1.17 1.61 0.13 -1.97 -3.19 132.00 128.94 1x44 h PRO 51 Ca 0.00 0.00 -0.46 0.00 -0.87 0.00 0.00 66.00 64.67 1x44 h PRO 51 Cb 0.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.72 1x44 h PRO 51 CO 0.00 0.00 -0.97 1.63 -0.23 0.00 0.00 178.00 178.43 1x44 n LYS 52 N -2.82 2.29 -4.38 0.86 4.01 -1.26 -5.08 118.16 111.78 1x44 n LYS 52 Ca 0.01 -3.85 -0.19 0.00 -0.51 0.00 0.00 58.31 53.76 1x44 n LYS 52 Cb 0.27 -1.75 -0.10 0.00 -0.51 0.00 0.00 35.03 32.94 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -1.11 0.00 0.00 177.40 175.17 1x44 s SER 53 N -3.37 2.39 -0.09 4.39 0.01 -1.21 -5.07 113.70 110.76 1x44 s SER 53 Ca 0.37 -1.19 -0.14 0.00 1.31 0.00 0.00 55.95 56.31 1x44 s SER 53 Cb 0.42 -0.10 -0.28 0.00 0.21 0.00 0.00 66.02 66.27 1x44 s SER 53 CO -0.06 -0.40 0.56 0.03 0.41 0.00 0.00 173.24 173.79 1x44 h ARG 54 N 2.37 0.29 -6.62 12.44 3.08 -1.94 -3.46 114.38 120.54 1x44 h ARG 54 Ca -0.39 -0.49 -0.51 0.00 0.07 0.00 0.00 59.98 58.66 1x44 h ARG 54 Cb 1.23 0.18 -0.02 0.00 0.08 0.00 0.00 29.97 31.44 1x44 h ARG 54 CO 0.66 1.23 0.36 0.71 -1.07 0.00 0.00 179.97 181.87 1x44 s TYR 55 N -2.51 3.86 -0.19 3.04 2.02 -1.26 -3.87 117.35 118.43 1x44 s TYR 55 Ca -0.19 1.83 -0.00 0.00 -0.37 0.00 0.00 57.07 58.33 1x44 s TYR 55 Cb 0.05 -3.04 0.05 0.00 -0.40 0.00 0.00 41.96 38.62 1x44 s TYR 55 CO 0.79 0.25 -0.04 1.03 -1.57 0.00 0.00 175.55 176.01 1x44 s ARG 56 N -0.36 1.40 -0.41 -0.62 0.52 -1.09 -4.35 118.95 114.03 1x44 s ARG 56 Ca 0.45 -0.65 -0.16 0.00 -0.52 0.00 0.00 55.73 54.85 1x44 s ARG 56 Cb -0.24 -2.20 0.02 0.00 0.52 0.00 0.00 34.95 33.04 1x44 s ARG 56 CO 0.31 -0.51 0.38 0.42 0.02 0.00 0.00 175.30 175.91 1x44 s ILE 57 N 1.59 5.16 0.06 1.52 1.01 -1.26 -2.64 121.20 126.63 1x44 s ILE 57 Ca -0.01 -0.41 0.04 0.00 0.00 0.00 0.00 60.65 60.27 1x44 s ILE 57 Cb -0.17 -3.97 -0.04 0.00 0.01 0.00 0.00 42.46 38.30 1x44 s ILE 57 CO -0.07 -0.34 -0.03 -0.60 0.00 0.00 0.00 174.94 173.90 1x44 s ARG 58 N 1.96 2.54 -0.32 2.79 3.52 -0.94 -5.00 118.95 123.50 1x44 s ARG 58 Ca 0.09 -0.79 0.01 0.00 -0.13 0.00 0.00 55.73 54.91 1x44 s ARG 58 Cb -0.18 -2.53 0.08 0.00 -1.56 0.00 0.00 34.95 30.76 1x44 s ARG 58 CO 0.12 0.56 0.03 0.08 -0.81 0.00 0.00 175.30 175.29 1x44 s VAL 59 N -1.20 2.69 -0.46 7.11 1.01 -1.26 -1.56 120.40 126.73 1x44 s VAL 59 Ca 0.22 -1.83 -0.13 0.00 0.00 0.00 0.00 61.98 60.25 1x44 s VAL 59 Cb -0.11 -2.73 0.08 0.00 0.00 0.00 0.00 36.38 33.62 1x44 s VAL 59 CO 0.14 -0.34 0.36 -0.70 0.00 0.00 0.00 175.10 174.56 1x44 s GLU 60 N 1.11 2.83 5.01 2.72 -6.30 0.11 -4.95 118.70 119.23 1x44 s GLU 60 Ca 0.01 -1.44 0.00 0.00 -2.50 0.00 0.00 54.97 51.04 1x44 s GLU 60 Cb -0.20 -4.02 0.00 0.00 0.00 0.00 0.00 34.13 29.90 1x44 s GLU 60 CO -0.04 -1.04 0.00 0.41 0.02 0.00 0.00 175.26 174.60 1x44 n GLY 61 N 5.10 0.88 0.30 -1.50 0.00 -1.26 -0.49 105.19 108.22 1x44 n GLY 61 Ca -0.12 0.52 0.03 0.00 0.00 0.00 0.00 46.02 46.45 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 0.00 2.90 -4.79 1.61 5.02 -1.26 -2.39 118.16 119.25 1x44 n LYS 62 Ca 0.00 -1.79 -0.26 0.00 -2.02 0.00 0.00 58.31 54.24 1x44 n LYS 62 Cb 0.00 -1.15 -0.16 0.00 -0.02 0.00 0.00 35.03 33.70 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 -1.09 1.79 0.32 1.97 -2.85 0.36 -1.78 119.74 118.46 1x44 s LYS 63 Ca 0.12 -0.57 0.02 0.00 -1.00 0.00 0.00 55.97 54.53 1x44 s LYS 63 Cb 0.07 -1.53 -0.03 0.00 -2.06 0.00 0.00 37.83 34.28 1x44 s LYS 63 CO 0.07 0.19 0.49 -1.01 0.10 0.00 0.00 175.35 175.20 1x44 s HIS 64 N 0.18 3.49 -0.11 1.78 3.76 0.83 -0.71 115.29 124.49 1x44 s HIS 64 Ca -0.07 0.25 -0.04 0.00 -0.15 0.00 0.00 55.06 55.05 1x44 s HIS 64 Cb -0.12 -1.80 0.06 0.00 1.11 0.00 0.00 32.58 31.82 1x44 s HIS 64 CO 0.03 0.21 0.18 0.42 -0.85 0.00 0.00 174.74 174.73 1x44 s ILE 65 N -2.22 -0.29 -0.37 0.60 1.09 -0.60 -1.41 121.20 118.00 1x44 s ILE 65 Ca 0.38 0.26 -0.11 0.00 -1.10 0.00 0.00 60.65 60.08 1x44 s ILE 65 Cb -0.09 -0.38 0.02 0.00 -1.06 0.00 0.00 42.46 40.95 1x44 s ILE 65 CO 0.34 0.08 0.21 -0.22 -0.10 0.00 0.00 174.94 175.25 1x44 s LEU 66 N 2.32 4.69 -0.13 2.97 2.96 -0.09 -2.20 118.68 129.19 1x44 s LEU 66 Ca 0.03 -0.94 -0.06 0.00 -0.22 0.00 0.00 54.13 52.94 1x44 s LEU 66 Cb -0.13 -2.03 -0.04 0.00 0.50 0.00 0.00 46.19 44.49 1x44 s LEU 66 CO -0.07 -0.37 0.10 -0.51 -1.32 0.00 0.00 176.35 174.18 1x44 s ILE 67 N 1.57 5.19 -0.30 6.68 -1.16 -1.08 -0.90 121.20 131.19 1x44 s ILE 67 Ca 0.02 0.09 0.04 0.00 -0.51 0.00 0.00 60.65 60.29 1x44 s ILE 67 Cb -0.19 -3.27 0.08 0.00 0.61 0.00 0.00 42.46 39.69 1x44 s ILE 67 CO 0.07 0.58 -0.02 -0.63 -2.81 0.00 0.00 174.94 172.12 1x44 s ILE 68 N -0.67 2.23 -0.45 2.00 1.01 0.59 -2.67 121.20 123.24 1x44 s ILE 68 Ca 0.12 -2.02 -0.28 0.00 0.00 0.00 0.00 60.65 58.48 1x44 s ILE 68 Cb -0.12 -2.50 -0.01 0.00 0.01 0.00 0.00 42.46 39.84 1x44 s ILE 68 CO 0.02 -0.33 1.71 -1.61 0.00 0.00 0.00 174.94 174.73 1x44 s GLU 69 N 0.99 3.17 0.00 2.79 2.02 -1.25 -2.83 118.70 123.60 1x44 s GLU 69 Ca 0.02 1.01 0.00 0.00 0.02 0.00 0.00 54.97 56.02 1x44 s GLU 69 Cb -0.19 -4.21 0.00 0.00 0.10 0.00 0.00 34.13 29.82 1x44 s GLU 69 CO -0.07 -2.06 0.00 0.41 0.02 0.00 0.00 175.26 173.56 1x44 n GLY 70 N 5.42 -0.16 3.53 -1.39 0.00 -1.25 -4.98 105.19 106.37 1x44 n GLY 70 Ca 0.20 -0.31 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.95 2.88 0.64 4.61 0.00 0.13 -4.74 121.76 124.33 1x44 s ALA 71 Ca 0.00 -2.11 -0.05 0.00 0.00 0.00 0.00 51.96 49.80 1x44 s ALA 71 Cb 0.00 -4.32 0.04 0.00 0.00 0.00 0.00 23.12 18.85 1x44 s ALA 71 CO 0.00 -3.35 0.94 0.99 0.00 0.00 0.00 175.76 174.34 1x44 s THR 72 N 4.65 2.74 0.50 0.00 2.01 -1.26 -1.11 115.64 123.17 1x44 s THR 72 Ca 0.39 -0.27 0.34 0.00 0.31 0.00 0.00 61.69 62.46 1x44 s THR 72 Cb -0.04 -3.13 0.55 0.00 0.01 0.00 0.00 72.50 69.88 1x44 s THR 72 CO -0.02 -0.13 1.71 0.11 -0.69 0.00 0.00 174.62 175.60 1x44 h LYS 73 N -0.36 0.09 -0.02 4.92 1.79 -1.92 0.24 116.57 121.32 1x44 h LYS 73 Ca -0.44 -0.01 -0.04 0.00 -2.18 0.00 0.00 60.65 57.98 1x44 h LYS 73 Cb 1.30 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 1x44 h LYS 73 CO 0.59 0.06 -0.13 0.00 -1.08 0.00 0.00 179.45 178.89 1x44 h ALA 74 N 1.41 0.05 -1.11 3.86 0.00 -1.94 -3.24 119.26 118.28 1x44 h ALA 74 Ca 0.70 -0.39 0.43 0.00 0.00 0.00 0.00 54.91 55.66 1x44 h ALA 74 Cb 2.48 -0.00 -0.16 0.00 0.00 0.00 0.00 17.79 20.11 1x44 h ALA 74 CO -0.15 -0.02 0.65 -3.47 0.00 0.00 0.00 179.25 176.25 1x44 n ASP 75 N -4.63 0.30 -4.55 0.00 2.03 0.85 -4.06 116.55 106.49 1x44 n ASP 75 Ca -0.09 1.54 -0.27 0.00 0.52 0.00 0.00 54.79 56.49 1x44 n ASP 75 Cb 0.41 -0.75 -0.06 0.00 -0.72 0.00 0.00 41.12 39.99 1x44 n ASP 75 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 n ALA 76 N -2.36 0.60 -3.00 -1.67 0.00 -1.17 -4.85 120.51 108.06 1x44 n ALA 76 Ca 0.38 -1.06 -0.10 0.00 0.00 0.00 0.00 53.44 52.67 1x44 n ALA 76 Cb 1.36 -3.13 -0.06 0.00 0.00 0.00 0.00 19.45 17.62 1x44 n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x44 s ALA 77 N 12.38 0.01 -0.62 0.00 0.00 -1.10 -4.86 121.76 127.58 1x44 s ALA 77 Ca 1.01 -1.02 -0.27 0.00 0.00 0.00 0.00 51.96 51.67 1x44 s ALA 77 Cb -0.27 1.12 0.01 0.00 0.00 0.00 0.00 23.12 23.99 1x44 s ALA 77 CO 0.23 -0.81 1.43 -2.00 0.00 0.00 0.00 175.76 174.61 1x44 s GLU 78 N -4.04 3.19 -0.38 0.00 2.12 -1.26 -2.92 118.70 115.41 1x44 s GLU 78 Ca 0.25 0.28 -0.20 0.00 0.36 0.00 0.00 54.97 55.66 1x44 s GLU 78 Cb 0.01 -4.17 0.01 0.00 0.26 0.00 0.00 34.13 30.24 1x44 s GLU 78 CO 0.09 -2.09 0.63 0.71 -0.54 0.00 0.00 175.26 174.07 1x44 s TYR 79 N 6.32 3.12 -0.06 5.30 1.51 -1.15 -1.90 117.35 130.48 1x44 s TYR 79 Ca 0.49 0.20 0.06 0.00 -1.01 0.00 0.00 57.07 56.81 1x44 s TYR 79 Cb -0.10 -3.21 -0.01 0.00 -0.11 0.00 0.00 41.96 38.53 1x44 s TYR 79 CO 0.22 -0.71 -0.25 -1.12 -1.11 0.00 0.00 175.55 172.58 1x44 s SER 80 N 1.87 3.03 0.33 2.29 0.01 -0.65 -1.81 113.70 118.76 1x44 s SER 80 Ca 0.24 -0.51 0.06 0.00 1.31 0.00 0.00 55.95 57.05 1x44 s SER 80 Cb -0.14 -0.88 -0.01 0.00 0.21 0.00 0.00 66.02 65.20 1x44 s SER 80 CO 0.16 0.23 0.47 0.68 0.41 0.00 0.00 173.24 175.20 1x44 s VAL 81 N -0.11 4.23 -0.08 3.43 -7.23 -0.14 -0.04 120.40 120.47 1x44 s VAL 81 Ca -0.05 -0.96 -0.03 0.00 -1.81 0.00 0.00 61.98 59.13 1x44 s VAL 81 Cb -0.14 -3.48 0.04 0.00 0.56 0.00 0.00 36.38 33.37 1x44 s VAL 81 CO 0.04 -0.19 0.15 -0.32 -0.31 0.00 0.00 175.10 174.47 1x44 s MET 82 N -4.17 0.05 0.32 4.82 1.75 0.80 -2.38 119.30 120.49 1x44 s MET 82 Ca 0.44 0.49 0.02 0.00 -1.25 0.00 0.00 55.69 55.38 1x44 s MET 82 Cb -0.09 -0.24 0.02 0.00 2.84 0.00 0.00 34.83 37.35 1x44 s MET 82 CO 0.31 -0.26 0.17 0.25 -0.65 0.00 0.00 175.02 174.85 1x44 n THR 83 N 4.91 0.00 0.26 10.11 -2.24 0.64 -0.31 114.28 127.65 1x44 n THR 83 Ca -0.13 -1.36 0.10 0.00 -2.27 0.00 0.00 64.05 60.39 1x44 n THR 83 Cb 0.50 -0.06 0.68 0.00 -2.10 0.00 0.00 70.33 69.35 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 0.77 0.80 -0.20 4.28 1.35 -1.86 -3.31 112.91 114.75 1x44 h THR 84 Ca -0.22 -0.41 -0.22 0.00 -0.55 0.00 0.00 66.41 65.01 1x44 h THR 84 Cb 0.77 1.24 -0.23 0.00 -1.73 0.00 0.00 68.15 68.20 1x44 h THR 84 CO 0.36 0.10 -0.58 0.61 -0.25 0.00 0.00 175.52 175.77 1x44 n GLY 85 N -1.02 1.80 3.60 5.82 0.00 -1.16 -4.55 105.19 109.68 1x44 n GLY 85 Ca -0.02 -0.48 -0.05 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.97 -0.36 0.05 -0.02 0.00 -0.14 -3.93 107.32 100.94 1x44 s GLY 86 Ca 0.18 0.95 -0.20 0.00 0.00 0.00 0.00 44.72 45.64 1x44 s GLY 86 CO -0.08 0.29 0.46 1.62 0.00 0.00 0.00 173.10 175.38 1x44 s GLN 87 N -2.83 0.98 0.08 2.90 0.74 -1.26 -0.26 119.66 120.01 1x44 s GLN 87 Ca 0.09 -0.33 -0.09 0.00 0.05 0.00 0.00 55.36 55.08 1x44 s GLN 87 Cb -0.00 0.44 -0.00 0.00 1.10 0.00 0.00 33.01 34.55 1x44 s GLN 87 CO -0.05 -0.35 0.20 0.45 -0.55 0.00 0.00 175.29 174.99 1x44 s SER 88 N -2.04 0.10 -0.04 6.67 0.15 -1.00 -4.86 113.70 112.67 1x44 s SER 88 Ca -0.05 -0.60 -0.10 0.00 0.70 0.00 0.00 55.95 55.90 1x44 s SER 88 Cb -0.01 0.34 0.02 0.00 -1.71 0.00 0.00 66.02 64.66 1x44 s SER 88 CO -0.03 -0.71 0.24 -0.94 1.20 0.00 0.00 173.24 173.01 1x44 s SER 89 N -2.75 -0.16 0.29 5.45 1.04 -1.26 -0.97 113.70 115.34 1x44 s SER 89 Ca 0.03 0.19 0.02 0.00 0.48 0.00 0.00 55.95 56.67 1x44 s SER 89 Cb 0.04 0.37 -0.03 0.00 0.10 0.00 0.00 66.02 66.51 1x44 s SER 89 CO -0.10 -0.28 0.27 0.00 0.98 0.00 0.00 173.24 174.11 1x44 s ALA 90 N -0.75 1.39 -0.15 5.32 0.00 -0.75 -4.53 121.76 122.30 1x44 s ALA 90 Ca -0.08 -1.83 -0.00 0.00 0.00 0.00 0.00 51.96 50.05 1x44 s ALA 90 Cb -0.04 1.39 0.03 0.00 0.00 0.00 0.00 23.12 24.50 1x44 s ALA 90 CO 0.02 -0.67 -0.08 0.15 0.00 0.00 0.00 175.76 175.18 1x44 s LYS 91 N -3.65 1.66 -0.21 0.00 1.02 -1.26 -2.96 119.74 114.34 1x44 s LYS 91 Ca 0.38 -0.47 -0.06 0.00 0.02 0.00 0.00 55.97 55.84 1x44 s LYS 91 Cb 0.03 -1.93 -0.03 0.00 -0.52 0.00 0.00 37.83 35.39 1x44 s LYS 91 CO 0.21 -0.35 0.02 -1.17 -0.92 0.00 0.00 175.35 173.14 1x44 s LEU 92 N 1.61 3.38 -0.14 3.17 2.96 -1.15 -2.13 118.68 126.39 1x44 s LEU 92 Ca 0.03 -0.16 0.02 0.00 -0.22 0.00 0.00 54.13 53.79 1x44 s LEU 92 Cb -0.14 -1.86 -0.00 0.00 0.50 0.00 0.00 46.19 44.68 1x44 s LEU 92 CO -0.08 0.06 -0.18 -0.55 -1.32 0.00 0.00 176.35 174.28 1x44 s SER 93 N 1.01 3.45 -0.23 3.68 0.15 -0.85 -2.69 113.70 118.21 1x44 s SER 93 Ca 0.02 -0.50 -0.07 0.00 0.70 0.00 0.00 55.95 56.10 1x44 s SER 93 Cb -0.14 -1.51 -0.03 0.00 -1.71 0.00 0.00 66.02 62.63 1x44 s SER 93 CO 0.02 0.11 0.05 -0.69 1.20 0.00 0.00 173.24 173.93 1x44 s VAL 94 N 0.66 4.21 0.32 4.45 1.01 -1.26 -1.55 120.40 128.24 1x44 s VAL 94 Ca -0.09 -0.21 0.09 0.00 0.00 0.00 0.00 61.98 61.77 1x44 s VAL 94 Cb -0.16 -2.95 -0.05 0.00 0.00 0.00 0.00 36.38 33.22 1x44 s VAL 94 CO 0.02 0.37 0.01 -1.81 0.00 0.00 0.00 175.10 173.69 1x44 s ASP 95 N 1.42 4.29 -0.43 3.32 1.01 -0.51 -4.77 116.67 121.00 1x44 s ASP 95 Ca 0.05 -0.88 -0.20 0.00 0.71 0.00 0.00 52.55 52.23 1x44 s ASP 95 Cb -0.15 -0.61 0.02 0.00 1.01 0.00 0.00 42.92 43.19 1x44 s ASP 95 CO 0.03 -0.17 0.58 -0.76 0.21 0.00 0.00 175.17 175.06 1x44 s LEU 96 N -3.71 4.61 0.34 1.23 1.43 -1.26 -1.00 118.68 120.32 1x44 s LEU 96 Ca 0.34 -0.43 -0.26 0.00 -1.03 0.00 0.00 54.13 52.75 1x44 s LEU 96 Cb -0.02 -2.62 -0.09 0.00 0.03 0.00 0.00 46.19 43.48 1x44 s LEU 96 CO 0.20 -0.71 1.00 -0.75 0.23 0.00 0.00 176.35 176.31 1x44 s LYS 97 N 2.60 4.46 -0.86 1.70 2.20 -1.26 -4.97 119.74 123.62 1x44 s LYS 97 Ca 0.19 1.45 -0.25 0.00 -0.36 0.00 0.00 55.97 57.00 1x44 s LYS 97 Cb -0.15 -2.78 0.04 0.00 -1.51 0.00 0.00 37.83 33.43 1x44 s LYS 97 CO 0.17 0.14 1.34 -1.54 -0.36 0.00 0.00 175.35 175.11 1x44 s SER 98 N -1.49 6.31 0.00 1.43 1.04 -1.26 -4.68 113.70 115.05 1x44 s SER 98 Ca 0.52 -0.91 0.00 0.00 0.48 0.00 0.00 55.95 56.03 1x44 s SER 98 Cb -0.22 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.35 1x44 s SER 98 CO 0.27 -1.68 0.00 0.61 0.98 0.00 0.00 173.24 173.43 1x44 n GLY 99 N 6.01 0.56 3.73 7.32 0.00 -1.26 -5.12 105.19 116.44 1x44 n GLY 99 Ca 0.16 0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.83 1x44 n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x44 s PRO 100 N 0.50 4.37 -0.17 1.61 0.04 -1.26 -4.95 135.00 135.14 1x44 s PRO 100 Ca 0.00 2.04 -0.13 0.00 0.04 0.00 0.00 61.00 62.95 1x44 s PRO 100 Cb 0.00 -3.22 -0.22 0.00 0.04 0.00 0.00 34.50 31.09 1x44 s PRO 100 CO 0.00 -0.31 0.25 -1.13 0.04 0.00 0.00 177.00 175.85 1x44 n SER 101 N 3.15 2.01 -0.10 6.66 3.41 -1.26 -4.63 113.62 122.86 1x44 n SER 101 Ca 0.08 0.29 -0.19 0.00 -0.26 0.00 0.00 58.87 58.79 1x44 n SER 101 Cb 0.43 -0.89 -0.10 0.00 -0.26 0.00 0.00 64.21 63.39 1x44 n SER 101 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1x44 n SER 102 N -3.90 1.85 0.00 4.04 2.88 -1.26 -5.29 113.62 111.94 1x44 n SER 102 Ca -0.34 0.45 0.02 0.00 -1.33 0.00 0.00 58.87 57.68 1x44 n SER 102 Cb 0.89 -0.95 0.13 0.00 -0.75 0.00 0.00 64.21 63.53 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42