#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj n SER 2 N 0.00 -4.32 -3.65 1.61 2.88 -1.26 -5.02 113.62 103.87 1whj n SER 2 Ca 0.00 1.55 -0.29 0.00 -1.33 0.00 0.00 58.87 58.80 1whj n SER 2 Cb 0.00 -5.18 -0.14 0.00 -0.75 0.00 0.00 64.21 58.14 1whj n SER 2 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whj s SER 3 N -0.62 3.65 0.00 -3.46 0.01 -1.26 -4.86 113.70 107.16 1whj s SER 3 Ca -0.16 -1.99 0.00 0.00 1.31 0.00 0.00 55.95 55.11 1whj s SER 3 Cb 0.01 -0.76 0.00 0.00 0.21 0.00 0.00 66.02 65.48 1whj s SER 3 CO 0.44 -0.35 0.00 0.61 0.41 0.00 0.00 173.24 174.34 1whj n GLY 4 N 4.36 0.64 3.40 3.44 0.00 -1.26 -5.16 105.19 110.62 1whj n GLY 4 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 1whj n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whj s SER 5 N -0.22 3.46 0.85 1.61 1.04 -1.26 -5.13 113.70 114.05 1whj s SER 5 Ca 0.00 -0.54 -0.10 0.00 0.48 0.00 0.00 55.95 55.79 1whj s SER 5 Cb 0.00 -0.42 0.10 0.00 0.10 0.00 0.00 66.02 65.80 1whj s SER 5 CO 0.00 0.25 1.11 -0.94 0.98 0.00 0.00 173.24 174.64 1whj s SER 6 N -1.43 3.74 -0.40 7.02 1.04 -1.26 -5.02 113.70 117.39 1whj s SER 6 Ca 0.13 1.92 0.04 0.00 0.48 0.00 0.00 55.95 58.52 1whj s SER 6 Cb -0.10 -2.50 0.30 0.00 0.10 0.00 0.00 66.02 63.82 1whj s SER 6 CO 0.04 -2.54 1.20 0.61 0.98 0.00 0.00 173.24 173.53 1whj n GLY 7 N -0.63 -0.54 3.61 7.32 0.00 -1.26 -5.12 105.19 108.57 1whj n GLY 7 Ca 0.10 0.47 -0.43 0.00 0.00 0.00 0.00 46.02 46.16 1whj n GLY 7 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1whj s LEU 8 N -1.35 3.87 0.14 0.99 2.96 -1.26 -4.99 118.68 119.04 1whj s LEU 8 Ca 0.24 0.65 -0.35 0.00 -0.22 0.00 0.00 54.13 54.45 1whj s LEU 8 Cb 0.27 -3.43 -0.15 0.00 0.50 0.00 0.00 46.19 43.38 1whj s LEU 8 CO -0.14 -1.00 1.47 -2.65 -1.32 0.00 0.00 176.35 172.71 1whj n PRO 9 N 7.16 1.76 -1.94 0.98 -0.02 -1.26 -4.87 135.00 136.81 1whj n PRO 9 Ca 0.10 0.63 -0.43 0.00 -2.02 0.00 0.00 63.50 61.79 1whj n PRO 9 Cb 0.48 -2.34 -0.03 0.00 -0.02 0.00 0.00 33.50 31.59 1whj n PRO 9 CO 0.00 0.00 0.00 -0.80 1.98 0.00 0.00 175.50 176.68 1whj s ASN 10 N 0.69 6.38 0.58 2.55 -0.87 -1.26 -4.68 114.94 118.32 1whj s ASN 10 Ca 0.80 2.05 0.00 0.00 -1.57 0.00 0.00 52.86 54.14 1whj s ASN 10 Cb -0.78 -2.53 0.00 0.00 -0.02 0.00 0.00 41.25 37.92 1whj s ASN 10 CO 0.42 -1.19 0.00 -1.54 -2.57 0.00 0.00 177.10 172.22 1whj n SER 11 N 8.23 -7.94 -4.66 -1.22 3.41 -1.26 -5.01 113.62 105.17 1whj n SER 11 Ca 0.20 1.68 -0.26 0.00 -0.26 0.00 0.00 58.87 60.23 1whj n SER 11 Cb 0.44 -4.82 -0.09 0.00 -0.26 0.00 0.00 64.21 59.47 1whj n SER 11 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1whj s ASP 12 N -5.90 4.15 -0.45 4.04 1.11 -1.26 -5.11 116.67 113.25 1whj s ASP 12 Ca 0.00 -1.16 -0.14 0.00 0.18 0.00 0.00 52.55 51.43 1whj s ASP 12 Cb 0.00 -0.46 0.06 0.00 1.07 0.00 0.00 42.92 43.59 1whj s ASP 12 CO 0.00 -0.42 0.35 -2.28 1.18 0.00 0.00 175.17 174.00 1whj s HIS 13 N -2.62 3.26 -0.17 4.23 2.46 -1.26 -5.06 115.29 116.13 1whj s HIS 13 Ca 0.37 -0.96 -0.19 0.00 0.47 0.00 0.00 55.06 54.75 1whj s HIS 13 Cb 0.05 -3.00 -0.03 0.00 -0.13 0.00 0.00 32.58 29.47 1whj s HIS 13 CO 0.20 -0.76 0.54 0.99 -2.47 0.00 0.00 174.74 173.24 1whj s THR 14 N 1.61 5.10 0.00 0.89 2.01 -1.26 -4.89 115.64 119.10 1whj s THR 14 Ca 0.04 1.03 0.04 0.00 0.31 0.00 0.00 61.69 63.12 1whj s THR 14 Cb -0.23 -3.87 0.07 0.00 0.01 0.00 0.00 72.50 68.48 1whj s THR 14 CO 0.07 0.20 1.00 0.41 -0.69 0.00 0.00 174.62 175.61 1whj n THR 15 N 4.34 0.00 0.00 -0.82 -1.04 -1.26 -4.95 114.28 110.55 1whj n THR 15 Ca -0.04 -0.17 0.00 0.00 -2.04 0.00 0.00 64.05 61.80 1whj n THR 15 Cb 0.51 0.56 0.00 0.00 -1.82 0.00 0.00 70.33 69.57 1whj n THR 15 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89 1whj n SER 16 N 0.09 1.27 0.04 8.00 3.41 -1.26 -4.71 113.62 120.46 1whj n SER 16 Ca -0.20 0.00 0.05 0.00 -0.26 0.00 0.00 58.87 58.46 1whj n SER 16 Cb 0.77 0.00 0.47 0.00 -0.26 0.00 0.00 64.21 65.19 1whj n SER 16 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 1whj h ARG 17 N 0.00 0.42 -0.94 4.33 3.08 -2.00 -1.94 114.38 117.34 1whj h ARG 17 Ca 0.00 -0.03 -0.64 0.00 0.07 0.00 0.00 59.98 59.38 1whj h ARG 17 Cb 0.49 -0.10 -0.32 0.00 0.08 0.00 0.00 29.97 30.13 1whj h ARG 17 CO 0.00 0.28 0.49 0.00 -1.07 0.00 0.00 179.97 179.67 1whj n ALA 18 N -2.49 6.02 0.01 0.04 0.00 -1.26 -4.32 120.51 118.50 1whj n ALA 18 Ca 0.03 -3.53 0.00 0.00 0.00 0.00 0.00 53.44 49.93 1whj n ALA 18 Cb 0.09 -1.44 0.00 0.00 0.00 0.00 0.00 19.45 18.10 1whj n ALA 18 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1whj n MET 19 N -0.88 0.00 0.14 0.00 2.81 -0.76 -4.63 117.12 113.81 1whj n MET 19 Ca 0.58 0.00 0.03 0.00 -1.81 0.00 0.00 57.70 56.50 1whj n MET 19 Cb 0.75 -0.05 0.39 0.00 -0.71 0.00 0.00 33.22 33.61 1whj n MET 19 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1whj h LEU 20 N 0.00 0.16 0.08 4.03 3.38 -1.71 -1.05 115.31 120.20 1whj h LEU 20 Ca 0.00 -0.04 -0.16 0.00 0.09 0.00 0.00 57.88 57.77 1whj h LEU 20 Cb 0.09 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1whj h LEU 20 CO 0.00 0.37 -0.79 0.74 0.09 0.00 0.00 178.44 178.85 1whj h THR 21 N 0.15 1.41 -0.18 0.22 2.02 -1.80 0.49 112.91 115.22 1whj h THR 21 Ca 0.03 -2.42 -0.00 0.00 0.77 0.00 0.00 66.41 64.79 1whj h THR 21 Cb 0.44 3.04 -0.01 0.00 -1.74 0.00 0.00 68.15 69.87 1whj h THR 21 CO 0.03 0.64 0.11 -1.28 0.37 0.00 0.00 175.52 175.39 1whj h SER 22 N -0.59 0.21 0.15 4.18 0.87 -1.80 -2.80 113.55 113.78 1whj h SER 22 Ca -0.17 -0.01 -0.32 0.00 -1.23 0.00 0.00 61.79 60.07 1whj h SER 22 Cb 1.47 -0.05 0.00 0.00 -0.44 0.00 0.00 62.40 63.37 1whj h SER 22 CO 0.05 0.17 -1.62 -0.07 -0.53 0.00 0.00 176.83 174.83 1whj h LEU 23 N 0.25 0.48 0.00 2.23 3.38 -1.30 -3.49 115.31 116.87 1whj h LEU 23 Ca 0.07 -0.90 0.00 0.00 0.09 0.00 0.00 57.88 57.14 1whj h LEU 23 Cb -0.01 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.59 1whj h LEU 23 CO -0.01 1.72 0.00 0.61 0.09 0.00 0.00 178.44 180.85 1whj n GLY 24 N 1.82 1.87 3.78 0.83 0.00 -0.48 -4.85 105.19 108.16 1whj n GLY 24 Ca -0.26 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.44 1whj n GLY 24 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1whj s LEU 25 N 0.00 3.88 0.02 0.99 1.43 0.04 -4.92 118.68 120.13 1whj s LEU 25 Ca 0.00 0.10 -0.07 0.00 -1.03 0.00 0.00 54.13 53.13 1whj s LEU 25 Cb 0.00 -2.36 -0.00 0.00 0.03 0.00 0.00 46.19 43.85 1whj s LEU 25 CO 0.00 0.24 0.13 -0.75 0.23 0.00 0.00 176.35 176.20 1whj s LYS 26 N -1.96 0.55 -0.09 1.70 2.20 -1.26 -4.56 119.74 116.31 1whj s LYS 26 Ca 0.25 -0.55 -0.29 0.00 -0.36 0.00 0.00 55.97 55.02 1whj s LYS 26 Cb -0.12 0.23 -0.07 0.00 -1.51 0.00 0.00 37.83 36.36 1whj s LYS 26 CO 0.17 -0.14 2.09 -0.51 -0.36 0.00 0.00 175.35 176.60 1whj s LEU 27 N -1.74 3.95 0.00 5.43 1.43 -1.26 -2.52 118.68 123.96 1whj s LEU 27 Ca -0.10 2.28 0.00 0.00 -1.03 0.00 0.00 54.13 55.28 1whj s LEU 27 Cb -0.04 -3.52 0.00 0.00 0.03 0.00 0.00 46.19 42.65 1whj s LEU 27 CO -0.01 -1.50 0.00 0.61 0.23 0.00 0.00 176.35 175.67 1whj n GLY 28 N 5.14 1.86 3.40 -3.19 0.00 -1.22 -5.09 105.19 106.09 1whj n GLY 28 Ca 0.25 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.06 1whj n GLY 28 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1whj s ASP 29 N -2.00 2.79 -0.38 1.61 1.11 -1.05 -4.99 116.67 113.77 1whj s ASP 29 Ca 0.00 -1.10 -0.28 0.00 0.18 0.00 0.00 52.55 51.35 1whj s ASP 29 Cb 0.00 -0.17 0.02 0.00 1.07 0.00 0.00 42.92 43.84 1whj s ASP 29 CO 0.00 -0.22 1.06 -0.13 1.18 0.00 0.00 175.17 177.05 1whj s ARG 30 N -3.66 3.91 0.56 8.23 1.81 -1.26 -2.10 118.95 126.43 1whj s ARG 30 Ca 0.26 0.80 0.05 0.00 -1.72 0.00 0.00 55.73 55.12 1whj s ARG 30 Cb 0.01 -3.80 0.05 0.00 -0.45 0.00 0.00 34.95 30.75 1whj s ARG 30 CO 0.10 -1.05 0.39 0.14 -0.68 0.00 0.00 175.30 174.20 1whj s VAL 31 N 3.84 1.51 -0.03 3.52 -7.23 0.71 -2.79 120.40 119.93 1whj s VAL 31 Ca 0.44 -1.52 -0.11 0.00 -1.81 0.00 0.00 61.98 58.98 1whj s VAL 31 Cb -0.11 -2.03 0.02 0.00 0.56 0.00 0.00 36.38 34.82 1whj s VAL 31 CO 0.21 0.00 0.25 0.54 -0.31 0.00 0.00 175.10 175.79 1whj s VAL 32 N -2.81 0.05 -0.49 1.32 0.11 -0.95 -0.87 120.40 116.76 1whj s VAL 32 Ca 0.31 -0.44 -0.18 0.00 -2.93 0.00 0.00 61.98 58.74 1whj s VAL 32 Cb -0.02 -0.51 0.06 0.00 -1.53 0.00 0.00 36.38 34.38 1whj s VAL 32 CO 0.19 -0.24 0.53 -0.63 -3.33 0.00 0.00 175.10 171.63 1whj s ILE 33 N -1.02 5.01 -1.82 7.04 1.01 0.23 -3.03 121.20 128.62 1whj s ILE 33 Ca -0.11 -0.66 0.00 0.00 0.00 0.00 0.00 60.65 59.88 1whj s ILE 33 Cb -0.05 -4.22 0.00 0.00 0.01 0.00 0.00 42.46 38.20 1whj s ILE 33 CO 0.03 -0.69 0.00 0.00 0.00 0.00 0.00 174.94 174.27 1whj n ALA 34 N 5.80 -0.58 -3.66 9.38 0.00 -0.81 -2.05 120.51 128.59 1whj n ALA 34 Ca -0.09 0.19 -0.25 0.00 0.00 0.00 0.00 53.44 53.29 1whj n ALA 34 Cb 0.45 -2.17 0.07 0.00 0.00 0.00 0.00 19.45 17.79 1whj n ALA 34 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1whj n GLY 35 N -0.96 -0.53 1.95 0.00 0.00 -1.26 -4.83 105.19 99.57 1whj n GLY 35 Ca -0.24 0.24 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1whj n GLY 35 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1whj n GLN 36 N -4.90 0.00 -3.60 1.61 6.02 -0.87 -5.06 117.38 110.59 1whj n GLN 36 Ca -0.00 0.00 -0.39 0.00 -0.01 0.00 0.00 57.00 56.60 1whj n GLN 36 Cb 0.56 -0.03 -0.11 0.00 1.02 0.00 0.00 30.24 31.68 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1whj s LYS 37 N -2.00 3.55 0.25 -1.09 1.02 -1.13 -4.91 119.74 115.43 1whj s LYS 37 Ca 0.00 -0.59 -0.16 0.00 0.02 0.00 0.00 55.97 55.25 1whj s LYS 37 Cb 0.00 -3.66 -0.08 0.00 -0.52 0.00 0.00 37.83 33.57 1whj s LYS 37 CO 0.00 -0.36 0.68 0.08 -0.92 0.00 0.00 175.35 174.83 1whj s VAL 38 N 1.69 4.70 0.16 3.17 1.01 -1.26 0.75 120.40 130.62 1whj s VAL 38 Ca 0.06 0.99 -0.24 0.00 0.00 0.00 0.00 61.98 62.79 1whj s VAL 38 Cb -0.17 -3.72 0.07 0.00 0.00 0.00 0.00 36.38 32.57 1whj s VAL 38 CO 0.09 0.04 1.03 -0.83 0.00 0.00 0.00 175.10 175.42 1whj s GLY 39 N -1.97 -0.03 -0.27 4.51 0.00 -0.05 -4.52 107.32 104.99 1whj s GLY 39 Ca 0.47 -0.12 -0.09 0.00 0.00 0.00 0.00 44.72 44.98 1whj s GLY 39 CO 0.19 1.45 0.12 -1.59 0.00 0.00 0.00 173.10 173.28 1whj s THR 40 N -2.56 4.71 0.14 0.90 2.01 -0.80 -0.20 115.64 119.83 1whj s THR 40 Ca 0.18 -0.07 -0.31 0.00 0.31 0.00 0.00 61.69 61.80 1whj s THR 40 Cb -0.02 -3.24 -0.10 0.00 0.01 0.00 0.00 72.50 69.16 1whj s THR 40 CO 0.04 0.28 1.59 -0.22 -0.69 0.00 0.00 174.62 175.62 1whj s LEU 41 N 1.67 4.37 -0.02 4.42 2.96 -0.89 -1.64 118.68 129.55 1whj s LEU 41 Ca 0.06 2.59 -0.00 0.00 -0.22 0.00 0.00 54.13 56.56 1whj s LEU 41 Cb -0.16 -3.59 -0.01 0.00 0.50 0.00 0.00 46.19 42.94 1whj s LEU 41 CO 0.07 -0.84 -0.01 0.54 -1.32 0.00 0.00 176.35 174.78 1whj n ARG 42 N 4.37 0.04 -4.37 1.98 5.12 0.30 -3.41 116.66 120.69 1whj n ARG 42 Ca 0.14 0.01 -0.21 0.00 -1.93 0.00 0.00 57.85 55.86 1whj n ARG 42 Cb 0.39 -0.97 -0.16 0.00 -1.16 0.00 0.00 32.46 30.56 1whj n ARG 42 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 1whj s PHE 43 N -2.03 0.98 -0.09 -1.55 2.19 -1.00 -4.92 117.98 111.58 1whj s PHE 43 Ca -0.02 -0.28 -0.00 0.00 0.33 0.00 0.00 56.93 56.96 1whj s PHE 43 Cb 0.01 -0.74 0.02 0.00 -1.31 0.00 0.00 43.02 41.00 1whj s PHE 43 CO 0.03 -0.15 -0.06 0.00 1.83 0.00 0.00 175.22 176.88 1whj n GLY 45 N 4.71 -0.58 3.66 0.00 0.00 -0.91 -5.04 105.19 107.04 1whj n GLY 45 Ca -0.14 -0.39 -0.27 0.00 0.00 0.00 0.00 46.02 45.22 1whj n GLY 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1whj s THR 46 N -4.00 3.71 0.54 2.61 -4.23 -1.26 -1.20 115.64 111.81 1whj s THR 46 Ca 0.00 -1.40 0.06 0.00 -1.18 0.00 0.00 61.69 59.17 1whj s THR 46 Cb 0.00 -2.85 0.06 0.00 1.34 0.00 0.00 72.50 71.05 1whj s THR 46 CO 0.00 -0.09 0.52 0.35 -0.54 0.00 0.00 174.62 174.86 1whj n THR 47 N -0.04 0.00 -0.04 3.99 -2.24 -1.25 -4.89 114.28 109.80 1whj n THR 47 Ca -0.10 -2.01 -0.05 0.00 -2.27 0.00 0.00 64.05 59.62 1whj n THR 47 Cb 0.55 -0.20 -0.05 0.00 -2.10 0.00 0.00 70.33 68.52 1whj n THR 47 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1whj n GLU 48 N -1.89 1.25 -0.07 -0.78 1.02 -1.26 -4.68 120.64 114.24 1whj n GLU 48 Ca 0.04 0.03 -0.15 0.00 -0.02 0.00 0.00 57.16 57.06 1whj n GLU 48 Cb 0.59 -1.19 -0.05 0.00 -0.02 0.00 0.00 31.44 30.77 1whj n GLU 48 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1whj h PHE 49 N 0.00 0.95 -1.02 -0.32 -0.00 -1.97 -3.45 116.94 111.12 1whj h PHE 49 Ca -0.21 -0.35 -0.47 0.00 -0.00 0.00 0.00 57.97 56.95 1whj h PHE 49 Cb 1.38 -0.17 0.02 0.00 -0.00 0.00 0.00 35.95 37.17 1whj h PHE 49 CO 0.01 1.14 -0.17 0.00 -0.00 0.00 0.00 178.31 179.28 1whj s ALA 50 N -4.07 4.61 -0.35 12.09 0.00 -1.26 -5.10 121.76 127.69 1whj s ALA 50 Ca -0.12 -1.93 0.03 0.00 0.00 0.00 0.00 51.96 49.94 1whj s ALA 50 Cb 0.09 -1.45 0.10 0.00 0.00 0.00 0.00 23.12 21.86 1whj s ALA 50 CO 0.86 -0.62 0.07 -1.12 0.00 0.00 0.00 175.76 174.95 1whj s SER 51 N -4.52 4.61 0.00 0.00 0.01 -1.26 -4.68 113.70 107.86 1whj s SER 51 Ca 0.57 -2.13 0.00 0.00 1.31 0.00 0.00 55.95 55.71 1whj s SER 51 Cb -0.07 -1.50 0.00 0.00 0.21 0.00 0.00 66.02 64.66 1whj s SER 51 CO 0.36 -0.38 0.00 0.61 0.41 0.00 0.00 173.24 174.24 1whj n GLY 52 N 4.28 0.04 3.59 3.44 0.00 -1.26 -5.07 105.19 110.20 1whj n GLY 52 Ca 0.03 -1.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.04 1whj n GLY 52 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1whj s GLN 53 N -2.00 3.77 0.34 1.61 -1.52 -1.26 -3.95 119.66 116.65 1whj s GLN 53 Ca 0.00 0.25 0.05 0.00 -1.95 0.00 0.00 55.36 53.71 1whj s GLN 53 Cb 0.00 -3.79 -0.07 0.00 -0.22 0.00 0.00 33.01 28.94 1whj s GLN 53 CO 0.00 -0.75 0.04 -1.58 -0.25 0.00 0.00 175.29 172.75 1whj s TRP 54 N 2.87 2.09 0.07 0.91 0.52 -0.34 -0.44 118.94 124.62 1whj s TRP 54 Ca 0.28 -0.87 -0.11 0.00 0.02 0.00 0.00 56.10 55.42 1whj s TRP 54 Cb -0.14 -1.38 0.01 0.00 -1.15 0.00 0.00 33.47 30.82 1whj s TRP 54 CO 0.15 0.13 0.25 0.00 0.02 0.00 0.00 176.95 177.50 1whj s ALA 55 N -3.14 -0.48 -0.49 0.98 0.00 -0.90 -2.14 121.76 115.59 1whj s ALA 55 Ca 0.35 -0.29 -0.11 0.00 0.00 0.00 0.00 51.96 51.92 1whj s ALA 55 Cb 0.09 0.42 0.12 0.00 0.00 0.00 0.00 23.12 23.75 1whj s ALA 55 CO 0.16 -0.47 0.39 0.20 0.00 0.00 0.00 175.76 176.03 1whj s GLY 56 N -2.46 2.06 -0.14 0.00 0.00 0.20 -3.12 107.32 103.86 1whj s GLY 56 Ca -0.00 -2.55 -0.04 0.00 0.00 0.00 0.00 44.72 42.12 1whj s GLY 56 CO -0.07 1.13 0.00 -0.42 0.00 0.00 0.00 173.10 173.74 1whj s ILE 57 N 1.39 4.29 -0.28 0.90 1.01 -1.04 -0.54 121.20 126.94 1whj s ILE 57 Ca 0.05 -0.23 -0.12 0.00 0.00 0.00 0.00 60.65 60.35 1whj s ILE 57 Cb -0.27 -2.87 -0.04 0.00 0.01 0.00 0.00 42.46 39.29 1whj s ILE 57 CO -0.00 0.52 0.26 -0.70 0.00 0.00 0.00 174.94 175.02 1whj s GLU 58 N -0.03 3.95 0.33 2.79 -6.30 -0.65 -2.43 118.70 116.35 1whj s GLU 58 Ca 0.03 -0.21 -0.26 0.00 -2.50 0.00 0.00 54.97 52.03 1whj s GLU 58 Cb -0.13 -3.67 -0.10 0.00 0.00 0.00 0.00 34.13 30.24 1whj s GLU 58 CO 0.02 -0.23 0.96 -0.51 0.02 0.00 0.00 175.26 175.52 1whj s LEU 59 N 1.87 4.34 0.28 2.70 1.43 -0.75 -1.91 118.68 126.64 1whj s LEU 59 Ca 0.10 1.89 0.08 0.00 -1.03 0.00 0.00 54.13 55.16 1whj s LEU 59 Cb -0.16 -4.00 0.41 0.00 0.03 0.00 0.00 46.19 42.47 1whj s LEU 59 CO 0.11 -0.11 1.66 0.44 0.23 0.00 0.00 176.35 178.68 1whj h ASP 60 N 3.18 0.16 -2.92 2.29 3.32 -1.89 -3.44 116.42 117.12 1whj h ASP 60 Ca -0.47 -0.08 -0.60 0.00 0.02 0.00 0.00 57.03 55.90 1whj h ASP 60 Cb 1.20 -0.05 -0.08 0.00 0.22 0.00 0.00 39.33 40.62 1whj h ASP 60 CO 0.65 0.64 -0.59 -1.61 -1.72 0.00 0.00 179.24 176.61 1whj s GLU 61 N -3.91 2.84 -1.04 3.56 0.41 -1.26 -5.03 118.70 114.27 1whj s GLU 61 Ca -0.03 -0.82 -0.24 0.00 -0.41 0.00 0.00 54.97 53.47 1whj s GLU 61 Cb 0.13 -2.65 -0.07 0.00 -1.78 0.00 0.00 34.13 29.76 1whj s GLU 61 CO 0.77 0.51 1.94 -1.25 -0.49 0.00 0.00 175.26 176.74 1whj s PRO 62 N -2.80 2.54 -0.04 0.39 0.04 -1.26 -4.52 135.00 129.36 1whj s PRO 62 Ca 0.30 -0.72 0.20 0.00 0.04 0.00 0.00 61.00 60.82 1whj s PRO 62 Cb -0.11 -5.15 0.36 0.00 0.04 0.00 0.00 34.50 29.63 1whj s PRO 62 CO 0.22 -3.66 1.14 0.39 0.04 0.00 0.00 177.00 175.14 1whj n GLU 63 N 8.58 0.22 -0.08 4.56 -0.58 -1.18 -5.01 120.64 127.14 1whj n GLU 63 Ca 0.42 -1.94 0.00 0.00 -0.42 0.00 0.00 57.16 55.22 1whj n GLU 63 Cb 0.47 -0.06 0.00 0.00 -0.57 0.00 0.00 31.44 31.28 1whj n GLU 63 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1whj n GLY 64 N 0.23 3.10 0.98 0.62 0.00 0.28 -4.97 105.19 105.43 1whj n GLY 64 Ca -0.01 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.96 1whj n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1whj n LYS 65 N -0.05 0.00 -2.04 1.61 4.01 -1.23 -4.71 118.16 115.75 1whj n LYS 65 Ca 0.00 0.00 -0.12 0.00 -0.51 0.00 0.00 58.31 57.68 1whj n LYS 65 Cb 0.00 -0.33 0.05 0.00 -0.51 0.00 0.00 35.03 34.24 1whj n LYS 65 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1whj n ASN 66 N -2.20 1.10 -0.98 4.39 3.02 -0.91 -4.28 115.26 115.41 1whj n ASN 66 Ca 0.00 -1.83 0.03 0.00 -0.03 0.00 0.00 54.58 52.75 1whj n ASN 66 Cb 0.10 -0.29 0.15 0.00 -0.61 0.00 0.00 39.78 39.13 1whj n ASN 66 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1whj n ASN 67 N -2.71 1.77 0.00 6.41 0.23 -1.26 -2.00 115.26 117.70 1whj n ASN 67 Ca 0.10 -3.39 0.00 0.00 -0.53 0.00 0.00 54.58 50.76 1whj n ASN 67 Cb 0.35 -0.46 0.00 0.00 -2.08 0.00 0.00 39.78 37.59 1whj n ASN 67 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1whj n GLY 68 N -0.68 2.88 3.50 4.83 0.00 -1.26 -3.73 105.19 110.72 1whj n GLY 68 Ca 0.17 -0.06 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 1whj n GLY 68 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whj s SER 69 N 0.83 4.08 -0.32 1.61 1.04 -1.26 -3.24 113.70 116.45 1whj s SER 69 Ca 0.00 -0.30 0.01 0.00 0.48 0.00 0.00 55.95 56.13 1whj s SER 69 Cb 0.00 -0.79 0.10 0.00 0.10 0.00 0.00 66.02 65.43 1whj s SER 69 CO 0.00 0.28 0.08 -0.69 0.98 0.00 0.00 173.24 173.89 1whj s VAL 70 N -0.92 1.36 0.00 5.02 1.01 -1.00 -4.95 120.40 120.93 1whj s VAL 70 Ca 0.15 -1.73 0.00 0.00 0.00 0.00 0.00 61.98 60.40 1whj s VAL 70 Cb -0.11 -2.02 0.00 0.00 0.00 0.00 0.00 36.38 34.25 1whj s VAL 70 CO 0.05 -0.65 0.00 0.61 0.00 0.00 0.00 175.10 175.12 1whj n GLY 71 N 4.64 2.09 2.15 4.51 0.00 -1.26 -2.91 105.19 114.42 1whj n GLY 71 Ca 0.00 -0.40 -0.22 0.00 0.00 0.00 0.00 46.02 45.40 1whj n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whj n ARG 72 N 12.61 2.18 -4.19 1.61 1.74 -1.26 -4.92 116.66 124.44 1whj n ARG 72 Ca 0.00 -2.82 -0.19 0.00 -0.77 0.00 0.00 57.85 54.07 1whj n ARG 72 Cb 0.00 -2.11 -0.12 0.00 -1.02 0.00 0.00 32.46 29.21 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1whj s VAL 73 N -3.09 1.12 0.11 1.55 1.01 -1.14 -5.16 120.40 114.79 1whj s VAL 73 Ca 0.53 -1.27 0.10 0.00 0.00 0.00 0.00 61.98 61.34 1whj s VAL 73 Cb 0.45 -1.07 -0.04 0.00 0.00 0.00 0.00 36.38 35.73 1whj s VAL 73 CO 0.10 -0.20 -0.25 -1.58 0.00 0.00 0.00 175.10 173.18 1whj s GLN 74 N -1.67 1.34 0.24 2.72 2.00 -1.26 -2.39 119.66 120.64 1whj s GLN 74 Ca -0.02 -1.25 0.00 0.00 -2.00 0.00 0.00 55.36 52.10 1whj s GLN 74 Cb -0.10 -1.72 0.00 0.00 0.80 0.00 0.00 33.01 31.99 1whj s GLN 74 CO 0.02 0.41 0.00 0.66 -0.50 0.00 0.00 175.29 175.88 1whj n TYR 75 N 1.08 -2.02 -3.81 1.67 4.02 -1.22 -5.01 117.16 111.89 1whj n TYR 75 Ca -0.18 0.36 -0.09 0.00 -0.01 0.00 0.00 57.90 57.97 1whj n TYR 75 Cb 0.53 0.51 -0.07 0.00 -0.02 0.00 0.00 39.34 40.29 1whj n TYR 75 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 176.86 175.26 1whj s PHE 76 N -1.87 0.07 -0.22 -0.72 -0.71 -1.20 -4.80 117.98 108.53 1whj s PHE 76 Ca 0.00 -0.45 -0.11 0.00 -1.04 0.00 0.00 56.93 55.33 1whj s PHE 76 Cb 0.00 0.01 -0.05 0.00 -1.21 0.00 0.00 43.02 41.77 1whj s PHE 76 CO 0.00 -0.56 0.18 0.15 -1.34 0.00 0.00 175.22 173.65 1whj s LYS 77 N -3.72 4.14 0.15 1.99 3.01 -1.26 -4.19 119.74 119.85 1whj s LYS 77 Ca 0.04 -0.18 -0.04 0.00 -1.01 0.00 0.00 55.97 54.78 1whj s LYS 77 Cb 0.04 -3.49 0.01 0.00 -1.01 0.00 0.00 37.83 33.38 1whj s LYS 77 CO -0.10 0.15 0.26 0.00 0.51 0.00 0.00 175.35 176.16 1whj s ALA 79 N -1.72 3.28 0.30 0.00 0.00 -1.26 -4.79 121.76 117.58 1whj s ALA 79 Ca 0.09 -0.62 -0.29 0.00 0.00 0.00 0.00 51.96 51.13 1whj s ALA 79 Cb -0.01 -2.64 -0.10 0.00 0.00 0.00 0.00 23.12 20.36 1whj s ALA 79 CO 0.06 -0.75 1.43 -2.14 0.00 0.00 0.00 175.76 174.36 1whj s PRO 80 N -4.99 4.24 -1.80 0.00 0.02 -1.26 -2.36 135.00 128.85 1whj s PRO 80 Ca 0.53 2.37 0.00 0.00 0.02 0.00 0.00 61.00 63.93 1whj s PRO 80 Cb -0.11 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.36 1whj s PRO 80 CO 0.46 -0.41 0.00 1.63 -0.33 0.00 0.00 177.00 178.35 1whj n LYS 81 N 1.51 -1.62 -0.01 5.54 5.02 -0.85 -4.79 118.16 122.97 1whj n LYS 81 Ca 0.04 1.01 0.01 0.00 -2.02 0.00 0.00 58.31 57.35 1whj n LYS 81 Cb 0.40 -5.52 -0.03 0.00 -0.02 0.00 0.00 35.03 29.86 1whj n LYS 81 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1whj n TYR 82 N -3.08 0.00 -3.68 2.13 4.01 -1.00 0.10 117.16 115.65 1whj n TYR 82 Ca -0.21 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.18 1whj n TYR 82 Cb 0.65 -0.12 -0.07 0.00 -0.31 0.00 0.00 39.34 39.48 1whj n TYR 82 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 1whj s GLY 83 N -2.80 2.12 0.07 2.72 0.00 -1.06 -1.82 107.32 106.55 1whj s GLY 83 Ca -0.02 -0.60 0.04 0.00 0.00 0.00 0.00 44.72 44.15 1whj s GLY 83 CO 0.15 0.18 -0.12 -1.50 0.00 0.00 0.00 173.10 171.81 1whj s ILE 84 N 0.23 0.97 -0.18 0.90 2.07 -1.02 -2.13 121.20 122.04 1whj s ILE 84 Ca 0.12 -1.29 -0.01 0.00 -1.41 0.00 0.00 60.65 58.05 1whj s ILE 84 Cb -0.12 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.47 1whj s ILE 84 CO 0.01 -0.30 -0.11 -0.36 -1.91 0.00 0.00 174.94 172.27 1whj s PHE 85 N -1.43 2.86 0.10 3.50 0.40 -1.26 -2.50 117.98 119.66 1whj s PHE 85 Ca -0.03 -0.97 0.05 0.00 -0.60 0.00 0.00 56.93 55.37 1whj s PHE 85 Cb -0.09 -1.97 -0.03 0.00 0.51 0.00 0.00 43.02 41.43 1whj s PHE 85 CO 0.02 -0.48 -0.12 0.00 0.70 0.00 0.00 175.22 175.34 1whj s ALA 86 N 1.03 1.26 -0.09 5.36 0.00 -1.18 -4.94 121.76 123.20 1whj s ALA 86 Ca -0.01 -1.18 -0.32 0.00 0.00 0.00 0.00 51.96 50.45 1whj s ALA 86 Cb -0.15 -0.03 -0.10 0.00 0.00 0.00 0.00 23.12 22.84 1whj s ALA 86 CO -0.02 0.05 1.98 -2.30 0.00 0.00 0.00 175.76 175.48 1whj n PRO 87 N 0.70 2.28 -0.25 0.00 -0.02 -1.26 -2.12 135.00 134.34 1whj n PRO 87 Ca -0.17 0.80 0.06 0.00 -2.02 0.00 0.00 63.50 62.17 1whj n PRO 87 Cb 0.57 -2.82 0.18 0.00 -0.02 0.00 0.00 33.50 31.40 1whj n PRO 87 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 1whj h LEU 88 N 10.67 -0.05 -2.23 2.45 5.85 -1.00 1.58 115.31 132.58 1whj h LEU 88 Ca -0.46 0.16 0.05 0.00 0.84 0.00 0.00 57.88 58.46 1whj h LEU 88 Cb 1.26 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 42.51 1whj h LEU 88 CO 0.95 -0.07 0.23 -1.28 -0.34 0.00 0.00 178.44 177.94 1whj h SER 89 N 0.23 0.00 0.39 1.25 0.87 -1.89 0.66 113.55 115.06 1whj h SER 89 Ca 0.42 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.98 1whj h SER 89 Cb 0.72 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 1whj h SER 89 CO -0.54 0.00 -0.92 0.29 -0.53 0.00 0.00 176.83 175.13 1whj n LYS 90 N -3.62 0.20 -3.53 2.24 5.02 0.51 -4.81 118.16 114.16 1whj n LYS 90 Ca 0.02 -0.00 -0.41 0.00 -2.02 0.00 0.00 58.31 55.90 1whj n LYS 90 Cb 0.35 -1.57 -0.11 0.00 -0.02 0.00 0.00 35.03 33.69 1whj n LYS 90 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1whj s ILE 91 N -3.14 5.19 0.49 -0.18 1.01 0.23 -1.91 121.20 122.89 1whj s ILE 91 Ca 0.06 -0.32 0.02 0.00 0.00 0.00 0.00 60.65 60.41 1whj s ILE 91 Cb 0.15 -3.71 -0.03 0.00 0.01 0.00 0.00 42.46 38.89 1whj s ILE 91 CO 0.79 -0.05 0.01 -0.94 0.00 0.00 0.00 174.94 174.74 1whj s SER 92 N 1.70 4.05 0.63 3.58 1.04 -1.17 -4.85 113.70 118.68 1whj s SER 92 Ca 0.06 -1.60 -0.17 0.00 0.48 0.00 0.00 55.95 54.71 1whj s SER 92 Cb -0.18 0.35 -0.01 0.00 0.10 0.00 0.00 66.02 66.28 1whj s SER 92 CO 0.10 -0.78 1.20 -0.75 0.98 0.00 0.00 173.24 173.98 1whj s LYS 93 N -3.84 2.75 -0.01 4.02 2.36 -1.26 -2.24 119.74 121.51 1whj s LYS 93 Ca 0.12 1.76 -0.25 0.00 -2.55 0.00 0.00 55.97 55.04 1whj s LYS 93 Cb 0.03 -1.91 -0.04 0.00 -1.05 0.00 0.00 37.83 34.86 1whj s LYS 93 CO 0.06 -1.37 0.77 -1.17 1.55 0.00 0.00 175.35 175.19 1whj s LEU 94 N -4.43 4.38 -0.30 5.43 2.96 -1.12 -4.77 118.68 120.83 1whj s LEU 94 Ca 0.75 1.37 -0.14 0.00 -0.22 0.00 0.00 54.13 55.89 1whj s LEU 94 Cb -0.29 -3.22 0.18 0.00 0.50 0.00 0.00 46.19 43.36 1whj s LEU 94 CO 0.37 -0.08 1.11 -0.75 -1.32 0.00 0.00 176.35 175.68 1whj s LYS 95 N 0.47 0.10 -0.10 1.98 2.36 -1.26 -5.04 119.74 118.25 1whj s LYS 95 Ca 0.40 0.12 0.21 0.00 -2.55 0.00 0.00 55.97 54.14 1whj s LYS 95 Cb -0.19 0.06 0.44 0.00 -1.05 0.00 0.00 37.83 37.08 1whj s LYS 95 CO 0.22 -0.16 1.18 -0.25 1.55 0.00 0.00 175.35 177.89 1whj n ASP 96 N 5.20 1.42 -4.69 1.43 9.92 -1.26 -5.07 116.55 123.50 1whj n ASP 96 Ca 0.04 -2.63 -0.39 0.00 -0.53 0.00 0.00 54.79 51.28 1whj n ASP 96 Cb 0.57 -0.38 -0.05 0.00 -0.64 0.00 0.00 41.12 40.61 1whj n ASP 96 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 1whj s SER 97 N -2.58 6.80 0.00 -2.24 0.01 -1.26 -4.91 113.70 109.51 1whj s SER 97 Ca 0.35 0.96 0.00 0.00 1.31 0.00 0.00 55.95 58.57 1whj s SER 97 Cb 0.38 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 64.25 1whj s SER 97 CO -0.12 -0.16 0.00 0.61 0.41 0.00 0.00 173.24 173.98 1whj n GLY 98 N 3.43 -0.21 3.59 3.44 0.00 -1.26 -5.06 105.19 109.11 1whj n GLY 98 Ca -0.02 0.09 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 1whj n GLY 98 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whj s PRO 99 N 0.00 3.24 -0.67 1.61 0.04 -1.26 -4.93 135.00 133.03 1whj s PRO 99 Ca 0.00 1.13 -0.26 0.00 0.04 0.00 0.00 61.00 61.91 1whj s PRO 99 Cb 0.00 -4.20 -0.03 0.00 0.04 0.00 0.00 34.50 30.31 1whj s PRO 99 CO 0.00 -1.97 1.92 -1.54 0.04 0.00 0.00 177.00 175.44 1whj s SER 100 N 6.00 5.18 -0.22 6.66 1.04 -1.26 -4.90 113.70 126.19 1whj s SER 100 Ca 0.73 0.14 -0.05 0.00 0.48 0.00 0.00 55.95 57.25 1whj s SER 100 Cb -0.18 -2.54 0.08 0.00 0.10 0.00 0.00 66.02 63.48 1whj s SER 100 CO 0.31 -2.51 0.11 -0.55 0.98 0.00 0.00 173.24 171.58 1whj s SER 101 N 8.34 2.78 0.00 7.02 0.15 -1.26 -5.33 113.70 125.39 1whj s SER 101 Ca 0.70 -0.87 0.30 0.00 0.70 0.00 0.00 55.95 56.78 1whj s SER 101 Cb -0.11 -0.26 1.50 0.00 -1.71 0.00 0.00 66.02 65.43 1whj s SER 101 CO 0.16 -0.38 2.00 0.61 1.20 0.00 0.00 173.24 176.82