#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj h SER 2 N 0.00 -0.25 -3.74 1.61 0.02 -2.11 -3.43 113.55 105.65 1whj h SER 2 Ca 0.00 -0.13 -0.63 0.00 -0.84 0.00 0.00 61.79 60.19 1whj h SER 2 Cb 0.00 0.06 -0.15 0.00 0.14 0.00 0.00 62.40 62.45 1whj h SER 2 CO 0.00 0.26 -0.34 -0.55 -1.14 0.00 0.00 176.83 175.07 1whj s SER 3 N -5.29 6.19 0.00 3.07 0.15 -1.26 -4.91 113.70 111.65 1whj s SER 3 Ca -0.08 0.21 0.00 0.00 0.70 0.00 0.00 55.95 56.78 1whj s SER 3 Cb 0.00 -2.18 0.00 0.00 -1.71 0.00 0.00 66.02 62.14 1whj s SER 3 CO 0.26 -0.12 0.00 0.61 1.20 0.00 0.00 173.24 175.19 1whj n GLY 4 N 4.70 -1.85 2.51 9.45 0.00 -1.26 -5.09 105.19 113.64 1whj n GLY 4 Ca -0.11 0.84 -0.04 0.00 0.00 0.00 0.00 46.02 46.71 1whj n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whj n SER 5 N 0.00 -2.34 -4.29 1.61 2.88 -1.26 -5.04 113.62 105.18 1whj n SER 5 Ca 0.00 1.43 -0.17 0.00 -1.33 0.00 0.00 58.87 58.80 1whj n SER 5 Cb 0.00 -5.17 0.04 0.00 -0.75 0.00 0.00 64.21 58.33 1whj n SER 5 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1whj n SER 6 N 1.70 1.90 -4.08 -3.46 3.41 -1.26 -5.07 113.62 106.75 1whj n SER 6 Ca -0.33 -2.30 -0.35 0.00 -0.26 0.00 0.00 58.87 55.63 1whj n SER 6 Cb 0.51 -0.24 -0.08 0.00 -0.26 0.00 0.00 64.21 64.14 1whj n SER 6 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1whj s GLY 7 N -3.94 2.96 0.03 5.00 0.00 -1.26 -5.05 107.32 105.06 1whj s GLY 7 Ca 0.40 -3.74 0.07 0.00 0.00 0.00 0.00 44.72 41.45 1whj s GLY 7 CO 0.26 1.16 -0.18 1.08 0.00 0.00 0.00 173.10 175.42 1whj s LEU 8 N -1.14 2.61 0.64 0.66 1.43 -1.26 -5.12 118.68 116.50 1whj s LEU 8 Ca 0.25 -0.39 -0.15 0.00 -1.03 0.00 0.00 54.13 52.81 1whj s LEU 8 Cb -0.09 -1.52 -0.01 0.00 0.03 0.00 0.00 46.19 44.59 1whj s LEU 8 CO -0.11 0.27 1.11 -2.16 0.23 0.00 0.00 176.35 175.68 1whj s PRO 9 N -1.32 2.90 0.46 1.29 0.04 -1.26 -5.07 135.00 132.04 1whj s PRO 9 Ca 0.14 1.40 0.06 0.00 0.04 0.00 0.00 61.00 62.64 1whj s PRO 9 Cb -0.10 -1.96 -0.02 0.00 0.04 0.00 0.00 34.50 32.45 1whj s PRO 9 CO 0.05 -1.17 0.24 -0.80 0.04 0.00 0.00 177.00 175.35 1whj s ASN 10 N -2.51 4.52 0.08 6.66 0.01 -1.26 -5.08 114.94 117.35 1whj s ASN 10 Ca 0.67 -1.14 0.00 0.00 -0.71 0.00 0.00 52.86 51.68 1whj s ASN 10 Cb -0.20 -0.17 0.00 0.00 0.41 0.00 0.00 41.25 41.29 1whj s ASN 10 CO 0.40 -0.73 0.00 -1.20 -1.51 0.00 0.00 177.10 174.06 1whj n SER 11 N -1.41 0.01 0.00 -1.22 7.64 -1.26 -5.12 113.62 112.27 1whj n SER 11 Ca -0.02 0.14 0.00 0.00 1.01 0.00 0.00 58.87 59.99 1whj n SER 11 Cb 0.64 0.09 0.00 0.00 -1.01 0.00 0.00 64.21 63.93 1whj n SER 11 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1whj n ASP 12 N -2.81 0.00 -3.35 6.43 9.92 -1.26 -5.04 116.55 120.44 1whj n ASP 12 Ca 0.00 0.00 -0.23 0.00 -0.53 0.00 0.00 54.79 54.03 1whj n ASP 12 Cb 0.00 0.31 0.07 0.00 -0.64 0.00 0.00 41.12 40.85 1whj n ASP 12 CO 0.00 0.00 0.00 1.57 0.13 0.00 0.00 177.20 178.90 1whj n HIS 13 N -2.04 -2.59 -2.34 1.24 -0.00 -1.26 -5.00 115.22 103.23 1whj n HIS 13 Ca 0.00 0.88 -0.15 0.00 0.46 0.00 0.00 57.72 58.91 1whj n HIS 13 Cb 0.00 -4.77 0.08 0.00 -0.12 0.00 0.00 29.99 25.18 1whj n HIS 13 CO 0.00 0.00 0.00 0.25 0.46 0.00 0.00 176.34 177.05 1whj n THR 14 N -4.82 0.00 -0.03 3.57 -2.24 -1.26 -5.04 114.28 104.45 1whj n THR 14 Ca -0.01 -0.93 -0.03 0.00 -2.27 0.00 0.00 64.05 60.80 1whj n THR 14 Cb 0.57 -1.17 -0.05 0.00 -2.10 0.00 0.00 70.33 67.58 1whj n THR 14 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 175.07 174.91 1whj n THR 15 N -2.43 0.47 -0.07 4.28 -1.04 -1.26 -4.17 114.28 110.06 1whj n THR 15 Ca 0.10 -0.29 -0.12 0.00 -2.04 0.00 0.00 64.05 61.70 1whj n THR 15 Cb 0.37 -0.82 -0.15 0.00 -1.82 0.00 0.00 70.33 67.92 1whj n THR 15 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 1whj n SER 16 N -2.27 0.84 0.10 8.00 7.64 -1.26 -4.26 113.62 122.41 1whj n SER 16 Ca -0.11 0.11 0.02 0.00 1.01 0.00 0.00 58.87 59.90 1whj n SER 16 Cb 0.72 0.24 -0.01 0.00 -1.01 0.00 0.00 64.21 64.15 1whj n SER 16 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 1whj h ARG 17 N 0.01 0.00 -1.08 1.43 2.43 -2.00 -3.30 114.38 111.86 1whj h ARG 17 Ca -0.47 0.00 -0.49 0.00 -0.81 0.00 0.00 59.98 58.21 1whj h ARG 17 Cb 2.10 0.00 -0.25 0.00 -0.42 0.00 0.00 29.97 31.40 1whj h ARG 17 CO 0.03 0.45 0.63 0.00 -1.51 0.00 0.00 179.97 179.57 1whj n ALA 18 N -2.28 5.50 0.00 2.80 0.00 -1.26 -4.05 120.51 121.22 1whj n ALA 18 Ca -0.02 -2.64 0.00 0.00 0.00 0.00 0.00 53.44 50.79 1whj n ALA 18 Cb 0.77 -1.50 0.00 0.00 0.00 0.00 0.00 19.45 18.71 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 -0.70 0.00 -0.11 0.00 2.81 -1.24 -4.61 117.12 113.27 1whj n MET 19 Ca 0.51 0.00 -0.11 0.00 -1.81 0.00 0.00 57.70 56.29 1whj n MET 19 Cb 1.07 -0.40 0.02 0.00 -0.71 0.00 0.00 33.22 33.20 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 0.92 -0.26 4.03 3.38 -1.73 -1.56 115.31 120.08 1whj h LEU 20 Ca 0.00 -0.38 -0.16 0.00 0.09 0.00 0.00 57.88 57.43 1whj h LEU 20 Cb 0.42 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1whj h LEU 20 CO 0.00 1.15 -0.46 0.74 0.09 0.00 0.00 178.44 179.96 1whj h THR 21 N 0.74 1.30 -0.60 0.22 2.02 -1.77 0.38 112.91 115.18 1whj h THR 21 Ca 0.08 -1.66 -0.06 0.00 0.77 0.00 0.00 66.41 65.54 1whj h THR 21 Cb 0.88 1.70 -0.02 0.00 -1.74 0.00 0.00 68.15 68.97 1whj h THR 21 CO 0.08 0.53 0.15 0.28 0.37 0.00 0.00 175.52 176.93 1whj h SER 22 N 0.52 0.91 0.69 4.18 0.02 -1.80 -2.88 113.55 115.19 1whj h SER 22 Ca 0.02 -0.23 -0.18 0.00 -0.84 0.00 0.00 61.79 60.56 1whj h SER 22 Cb 1.06 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 63.35 1whj h SER 22 CO 0.10 0.91 -0.81 -0.07 -1.14 0.00 0.00 176.83 175.82 1whj h LEU 23 N 0.88 0.11 0.00 5.07 3.38 -1.28 -3.48 115.31 119.99 1whj h LEU 23 Ca 0.19 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1whj h LEU 23 Cb 0.35 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1whj h LEU 23 CO 0.00 0.88 0.00 0.61 0.09 0.00 0.00 178.44 180.02 1whj n GLY 24 N 0.77 1.66 3.90 0.83 0.00 0.14 -4.86 105.19 107.63 1whj n GLY 24 Ca -0.02 -0.10 -0.20 0.00 0.00 0.00 0.00 46.02 45.70 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 3.53 -0.10 0.99 1.43 0.11 -4.95 118.68 119.70 1whj s LEU 25 Ca 0.00 -0.59 -0.31 0.00 -1.03 0.00 0.00 54.13 52.20 1whj s LEU 25 Cb 0.00 -2.25 0.12 0.00 0.03 0.00 0.00 46.19 44.09 1whj s LEU 25 CO 0.00 -0.58 1.02 -0.75 0.23 0.00 0.00 176.35 176.27 1whj s LYS 26 N -4.14 0.60 0.04 1.70 2.20 -1.26 -4.42 119.74 114.46 1whj s LYS 26 Ca 0.47 -0.16 -0.30 0.00 -0.36 0.00 0.00 55.97 55.62 1whj s LYS 26 Cb -0.05 0.28 -0.08 0.00 -1.51 0.00 0.00 37.83 36.47 1whj s LYS 26 CO 0.29 -0.25 1.70 -0.51 -0.36 0.00 0.00 175.35 176.22 1whj s LEU 27 N -2.13 4.37 0.00 5.43 1.43 -1.26 -2.19 118.68 124.33 1whj s LEU 27 Ca 0.05 2.46 0.00 0.00 -1.03 0.00 0.00 54.13 55.62 1whj s LEU 27 Cb -0.01 -3.55 0.00 0.00 0.03 0.00 0.00 46.19 42.66 1whj s LEU 27 CO -0.06 -0.92 0.00 0.61 0.23 0.00 0.00 176.35 176.21 1whj n GLY 28 N 4.10 2.18 3.77 -3.19 0.00 -1.16 -5.07 105.19 105.81 1whj n GLY 28 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.88 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 0.04 4.30 -0.11 1.61 1.11 -0.93 -4.74 116.67 117.95 1whj s ASP 29 Ca 0.00 1.59 -0.27 0.00 0.18 0.00 0.00 52.55 54.05 1whj s ASP 29 Cb 0.00 -2.32 -0.02 0.00 1.07 0.00 0.00 42.92 41.65 1whj s ASP 29 CO 0.00 -2.13 0.87 -0.13 1.18 0.00 0.00 175.17 174.96 1whj s ARG 30 N -4.98 4.39 0.47 8.23 1.81 -1.26 -2.77 118.95 124.84 1whj s ARG 30 Ca 0.61 1.13 0.04 0.00 -1.72 0.00 0.00 55.73 55.79 1whj s ARG 30 Cb -0.16 -3.53 -0.04 0.00 -0.45 0.00 0.00 34.95 30.77 1whj s ARG 30 CO 0.56 -0.21 0.03 0.14 -0.68 0.00 0.00 175.30 175.14 1whj s VAL 31 N 1.69 1.52 -0.04 3.52 -7.23 -0.74 -3.19 120.40 115.94 1whj s VAL 31 Ca 0.42 -1.97 -0.02 0.00 -1.81 0.00 0.00 61.98 58.60 1whj s VAL 31 Cb -0.18 -2.49 0.02 0.00 0.56 0.00 0.00 36.38 34.29 1whj s VAL 31 CO 0.17 0.00 0.09 0.54 -0.31 0.00 0.00 175.10 175.59 1whj s VAL 32 N -2.80 -0.02 -0.35 1.32 0.11 0.11 -2.33 120.40 116.44 1whj s VAL 32 Ca 0.18 0.07 -0.23 0.00 -2.93 0.00 0.00 61.98 59.07 1whj s VAL 32 Cb 0.04 -0.14 0.01 0.00 -1.53 0.00 0.00 36.38 34.76 1whj s VAL 32 CO 0.10 0.03 0.78 -0.63 -3.33 0.00 0.00 175.10 172.05 1whj s ILE 33 N 0.44 4.75 -1.80 7.04 1.01 0.11 -1.62 121.20 131.13 1whj s ILE 33 Ca -0.03 0.94 0.00 0.00 0.00 0.00 0.00 60.65 61.56 1whj s ILE 33 Cb -0.05 -4.19 0.00 0.00 0.01 0.00 0.00 42.46 38.23 1whj s ILE 33 CO -0.02 -0.39 0.00 0.00 0.00 0.00 0.00 174.94 174.53 1whj n ALA 34 N 6.36 -0.60 -3.62 9.38 0.00 0.28 -1.94 120.51 130.37 1whj n ALA 34 Ca 0.03 0.18 -0.26 0.00 0.00 0.00 0.00 53.44 53.40 1whj n ALA 34 Cb 0.48 -2.16 0.06 0.00 0.00 0.00 0.00 19.45 17.83 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 -0.95 -0.53 1.82 0.00 0.00 -1.25 -4.82 105.19 99.46 1whj n GLY 35 Ca -0.24 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -4.78 0.00 -2.13 1.61 1.13 -0.82 -5.09 117.38 107.30 1whj n GLN 36 Ca 0.01 0.00 -0.42 0.00 -1.94 0.00 0.00 57.00 54.65 1whj n GLN 36 Cb 0.56 0.00 -0.03 0.00 0.11 0.00 0.00 30.24 30.88 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 1whj s LYS 37 N -0.91 4.33 -0.19 -1.09 1.02 -1.09 -4.83 119.74 116.98 1whj s LYS 37 Ca 0.00 2.15 -0.07 0.00 0.02 0.00 0.00 55.97 58.07 1whj s LYS 37 Cb 0.00 -3.18 -0.04 0.00 -0.52 0.00 0.00 37.83 34.09 1whj s LYS 37 CO 0.00 -0.36 0.06 0.08 -0.92 0.00 0.00 175.35 174.21 1whj s VAL 38 N 0.37 4.76 0.20 3.17 1.01 -1.26 -0.72 120.40 127.93 1whj s VAL 38 Ca 0.60 -0.04 -0.22 0.00 0.00 0.00 0.00 61.98 62.32 1whj s VAL 38 Cb -0.39 -3.15 0.05 0.00 0.00 0.00 0.00 36.38 32.89 1whj s VAL 38 CO 0.37 0.45 0.64 -0.83 0.00 0.00 0.00 175.10 175.73 1whj s GLY 39 N 0.47 -0.44 -0.19 4.51 0.00 -0.98 -4.08 107.32 106.60 1whj s GLY 39 Ca 0.03 0.22 -0.22 0.00 0.00 0.00 0.00 44.72 44.75 1whj s GLY 39 CO 0.01 0.07 0.68 -1.59 0.00 0.00 0.00 173.10 172.28 1whj s THR 40 N -3.81 4.98 0.16 0.90 2.01 0.09 -1.79 115.64 118.19 1whj s THR 40 Ca 0.04 1.31 -0.31 0.00 0.31 0.00 0.00 61.69 63.04 1whj s THR 40 Cb -0.03 -4.00 -0.09 0.00 0.01 0.00 0.00 72.50 68.40 1whj s THR 40 CO -0.06 0.09 1.44 -0.22 -0.69 0.00 0.00 174.62 175.18 1whj s LEU 41 N 1.98 4.38 -0.05 4.42 2.96 -1.11 -1.20 118.68 130.05 1whj s LEU 41 Ca 0.31 2.49 0.00 0.00 -0.22 0.00 0.00 54.13 56.71 1whj s LEU 41 Cb -0.16 -3.60 -0.03 0.00 0.50 0.00 0.00 46.19 42.90 1whj s LEU 41 CO 0.11 -0.70 -0.04 0.54 -1.32 0.00 0.00 176.35 174.93 1whj n ARG 42 N 3.52 0.12 -4.10 1.98 5.12 0.96 -3.01 116.66 121.26 1whj n ARG 42 Ca 0.11 0.03 -0.08 0.00 -1.93 0.00 0.00 57.85 55.98 1whj n ARG 42 Cb 0.41 -1.10 -0.10 0.00 -1.16 0.00 0.00 32.46 30.51 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 -2.10 0.60 -0.19 -1.55 5.36 -0.77 -4.87 117.98 114.47 1whj s PHE 43 Ca -0.07 -1.10 -0.14 0.00 -0.96 0.00 0.00 56.93 54.66 1whj s PHE 43 Cb 0.02 -0.41 0.06 0.00 -0.34 0.00 0.00 43.02 42.35 1whj s PHE 43 CO 0.12 -0.42 0.48 0.00 -1.46 0.00 0.00 175.22 173.93 1whj n GLY 45 N 3.52 0.88 3.78 0.00 0.00 0.16 -4.96 105.19 108.56 1whj n GLY 45 Ca -0.18 -2.04 -0.36 0.00 0.00 0.00 0.00 46.02 43.44 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 -1.22 3.22 0.54 2.61 -4.23 -1.26 -0.87 115.64 114.42 1whj s THR 46 Ca 0.00 0.82 0.09 0.00 -1.18 0.00 0.00 61.69 61.41 1whj s THR 46 Cb 0.00 -3.37 0.09 0.00 1.34 0.00 0.00 72.50 70.56 1whj s THR 46 CO 0.00 -0.11 0.71 0.35 -0.54 0.00 0.00 174.62 175.03 1whj n THR 47 N -0.94 0.00 -1.46 3.99 -2.24 -1.26 -4.89 114.28 107.47 1whj n THR 47 Ca 0.10 -1.82 -0.11 0.00 -2.27 0.00 0.00 64.05 59.94 1whj n THR 47 Cb 0.50 -0.50 0.17 0.00 -2.10 0.00 0.00 70.33 68.41 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 -2.13 2.10 0.00 -0.78 -0.58 -1.26 -4.62 120.64 113.37 1whj n GLU 48 Ca 0.13 -3.26 0.00 0.00 -0.42 0.00 0.00 57.16 53.62 1whj n GLU 48 Cb 0.56 -1.95 0.00 0.00 -0.57 0.00 0.00 31.44 29.48 1whj n GLU 48 CO 0.00 0.00 0.00 1.97 -0.48 0.00 0.00 177.13 178.62 1whj n PHE 49 N -1.08 -1.15 -3.85 -0.32 -1.74 -1.26 -5.09 117.46 102.96 1whj n PHE 49 Ca 0.41 0.00 -0.36 0.00 -0.56 0.00 0.00 57.45 56.94 1whj n PHE 49 Cb 1.11 0.34 -0.06 0.00 1.52 0.00 0.00 39.48 42.39 1whj n PHE 49 CO 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 176.76 176.20 1whj s ALA 50 N -1.67 3.88 0.23 1.98 0.00 -1.26 -5.09 121.76 119.83 1whj s ALA 50 Ca 0.00 -0.63 -0.26 0.00 0.00 0.00 0.00 51.96 51.07 1whj s ALA 50 Cb 0.00 -1.99 -0.09 0.00 0.00 0.00 0.00 23.12 21.04 1whj s ALA 50 CO 0.00 0.64 0.86 -1.12 0.00 0.00 0.00 175.76 176.14 1whj s SER 51 N -1.32 7.41 0.00 0.00 0.01 -1.26 -4.18 113.70 114.36 1whj s SER 51 Ca 0.20 1.76 0.00 0.00 1.31 0.00 0.00 55.95 59.21 1whj s SER 51 Cb -0.13 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.56 1whj s SER 51 CO 0.09 0.10 0.00 0.61 0.41 0.00 0.00 173.24 174.46 1whj n GLY 52 N 1.19 0.58 3.78 3.44 0.00 -1.26 -4.99 105.19 107.92 1whj n GLY 52 Ca -0.02 -2.13 -0.38 0.00 0.00 0.00 0.00 46.02 43.49 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 -1.11 4.62 0.30 1.61 1.11 -1.26 -4.19 119.66 120.72 1whj s GLN 53 Ca 0.00 1.29 0.05 0.00 0.01 0.00 0.00 55.36 56.71 1whj s GLN 53 Cb 0.00 -3.01 -0.03 0.00 -1.01 0.00 0.00 33.01 28.95 1whj s GLN 53 CO 0.00 0.41 0.24 -1.58 0.01 0.00 0.00 175.29 174.36 1whj s TRP 54 N -1.41 1.60 -0.29 0.91 0.52 -0.05 -2.03 118.94 118.19 1whj s TRP 54 Ca 0.45 -1.59 -0.06 0.00 0.02 0.00 0.00 56.10 54.92 1whj s TRP 54 Cb -0.21 -0.68 0.15 0.00 -1.15 0.00 0.00 33.47 31.58 1whj s TRP 54 CO 0.26 -0.81 0.59 0.00 0.02 0.00 0.00 176.95 177.01 1whj s ALA 55 N -3.64 -1.96 -0.58 0.98 0.00 -0.77 0.39 121.76 116.18 1whj s ALA 55 Ca 0.40 1.97 -0.27 0.00 0.00 0.00 0.00 51.96 54.07 1whj s ALA 55 Cb 0.04 -1.87 -0.02 0.00 0.00 0.00 0.00 23.12 21.27 1whj s ALA 55 CO 0.24 -1.08 1.83 0.20 0.00 0.00 0.00 175.76 176.94 1whj s GLY 56 N 2.83 0.30 -0.08 0.00 0.00 -0.21 -3.40 107.32 106.76 1whj s GLY 56 Ca 0.06 -0.57 0.00 0.00 0.00 0.00 0.00 44.72 44.21 1whj s GLY 56 CO -0.19 3.36 -0.07 -0.42 0.00 0.00 0.00 173.10 175.79 1whj s ILE 57 N 8.67 3.69 -0.20 0.90 1.01 -0.35 -0.03 121.20 134.90 1whj s ILE 57 Ca 0.67 -0.48 -0.07 0.00 0.00 0.00 0.00 60.65 60.77 1whj s ILE 57 Cb -0.13 -2.52 -0.04 0.00 0.01 0.00 0.00 42.46 39.78 1whj s ILE 57 CO 0.22 0.59 0.07 -0.70 0.00 0.00 0.00 174.94 175.11 1whj s GLU 58 N -0.67 3.90 0.45 2.79 2.12 -0.34 -1.42 118.70 125.52 1whj s GLU 58 Ca 0.10 -0.38 -0.21 0.00 0.36 0.00 0.00 54.97 54.85 1whj s GLU 58 Cb -0.11 -3.24 -0.10 0.00 0.26 0.00 0.00 34.13 30.93 1whj s GLU 58 CO 0.02 0.16 0.97 -0.51 -0.54 0.00 0.00 175.26 175.36 1whj s LEU 59 N 0.69 3.92 0.25 2.70 1.43 -0.39 -0.73 118.68 126.54 1whj s LEU 59 Ca 0.03 1.76 0.02 0.00 -1.03 0.00 0.00 54.13 54.92 1whj s LEU 59 Cb -0.13 -4.54 0.31 0.00 0.03 0.00 0.00 46.19 41.86 1whj s LEU 59 CO 0.02 -0.48 1.63 0.44 0.23 0.00 0.00 176.35 178.19 1whj h ASP 60 N 1.82 0.42 -2.24 2.29 3.32 -1.90 -3.45 116.42 116.68 1whj h ASP 60 Ca -0.49 -0.19 -0.54 0.00 0.02 0.00 0.00 57.03 55.83 1whj h ASP 60 Cb 1.19 -0.12 -0.08 0.00 0.22 0.00 0.00 39.33 40.54 1whj h ASP 60 CO 0.60 0.80 -0.61 -1.61 -1.72 0.00 0.00 179.24 176.71 1whj s GLU 61 N -4.13 2.51 -1.07 3.56 2.02 -1.26 -5.03 118.70 115.30 1whj s GLU 61 Ca -0.06 -1.28 -0.24 0.00 0.02 0.00 0.00 54.97 53.41 1whj s GLU 61 Cb 0.13 -2.31 -0.09 0.00 0.10 0.00 0.00 34.13 31.96 1whj s GLU 61 CO 0.80 0.38 1.98 -1.25 0.02 0.00 0.00 175.26 177.19 1whj s PRO 62 N -3.69 2.32 -0.05 0.39 0.04 -1.26 -4.50 135.00 128.25 1whj s PRO 62 Ca 0.32 -0.74 0.23 0.00 0.04 0.00 0.00 61.00 60.85 1whj s PRO 62 Cb -0.07 -5.14 0.40 0.00 0.04 0.00 0.00 34.50 29.73 1whj s PRO 62 CO 0.21 -3.99 1.15 0.39 0.04 0.00 0.00 177.00 174.80 1whj n GLU 63 N 8.47 0.29 -3.29 4.56 1.02 0.08 -4.95 120.64 126.82 1whj n GLU 63 Ca 0.43 -2.12 -0.21 0.00 -0.02 0.00 0.00 57.16 55.24 1whj n GLU 63 Cb 0.46 -0.19 0.02 0.00 -0.02 0.00 0.00 31.44 31.71 1whj n GLU 63 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1whj n GLY 64 N 0.24 2.56 1.23 0.62 0.00 0.65 -4.91 105.19 105.58 1whj n GLY 64 Ca 0.02 -2.26 0.05 0.00 0.00 0.00 0.00 46.02 43.83 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 -1.74 0.44 -3.91 1.61 4.76 -1.23 -4.50 118.16 113.59 1whj n LYS 65 Ca 0.03 -2.35 -0.09 0.00 -2.87 0.00 0.00 58.31 53.03 1whj n LYS 65 Cb 0.53 -0.45 -0.02 0.00 -1.84 0.00 0.00 35.03 33.25 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 1whj s ASN 66 N -2.33 -0.05 -0.16 4.39 0.01 -1.01 -4.98 114.94 110.81 1whj s ASN 66 Ca 0.35 -0.89 0.15 0.00 -0.71 0.00 0.00 52.86 51.75 1whj s ASN 66 Cb 0.38 0.71 0.42 0.00 0.41 0.00 0.00 41.25 43.17 1whj s ASN 66 CO -0.14 -1.36 1.21 -0.46 -1.51 0.00 0.00 177.10 174.84 1whj n ASN 67 N -0.72 1.61 0.00 -1.22 0.23 -1.26 -2.57 115.26 111.33 1whj n ASN 67 Ca -0.04 -3.40 0.00 0.00 -0.53 0.00 0.00 54.58 50.61 1whj n ASN 67 Cb 0.60 -0.47 0.00 0.00 -2.08 0.00 0.00 39.78 37.84 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 -0.69 3.00 3.30 4.83 0.00 -1.26 -4.33 105.19 110.03 1whj n GLY 68 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 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 0.49 3.48 -0.50 1.61 1.04 -1.26 -2.39 113.70 116.17 1whj s SER 69 Ca 0.00 -0.45 -0.12 0.00 0.48 0.00 0.00 55.95 55.87 1whj s SER 69 Cb 0.00 -1.39 0.12 0.00 0.10 0.00 0.00 66.02 64.85 1whj s SER 69 CO 0.00 0.18 0.40 -0.69 0.98 0.00 0.00 173.24 174.11 1whj s VAL 70 N 0.23 4.57 0.00 5.02 1.01 0.85 -4.93 120.40 127.15 1whj s VAL 70 Ca -0.13 -1.69 0.00 0.00 0.00 0.00 0.00 61.98 60.16 1whj s VAL 70 Cb -0.16 -3.98 0.00 0.00 0.00 0.00 0.00 36.38 32.24 1whj s VAL 70 CO 0.07 -0.81 0.00 0.61 0.00 0.00 0.00 175.10 174.97 1whj n GLY 71 N 5.02 1.62 1.43 4.51 0.00 -1.26 -2.55 105.19 113.97 1whj n GLY 71 Ca -0.10 -0.01 -0.09 0.00 0.00 0.00 0.00 46.02 45.82 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 0.78 1.93 -3.85 1.61 3.00 -1.26 -4.96 116.66 113.91 1whj n ARG 72 Ca 0.00 -3.16 -0.12 0.00 -0.01 0.00 0.00 57.85 54.55 1whj n ARG 72 Cb 0.00 -1.91 -0.14 0.00 0.00 0.00 0.00 32.46 30.41 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1whj s VAL 73 N -3.28 -0.01 0.27 1.55 1.01 -1.06 -5.16 120.40 113.72 1whj s VAL 73 Ca 0.48 0.03 0.07 0.00 0.00 0.00 0.00 61.98 62.56 1whj s VAL 73 Cb 0.43 -0.05 -0.04 0.00 0.00 0.00 0.00 36.38 36.72 1whj s VAL 73 CO 0.02 0.01 0.19 -1.58 0.00 0.00 0.00 175.10 173.74 1whj s GLN 74 N 0.14 2.82 0.10 2.72 -0.44 -1.26 -0.10 119.66 123.64 1whj s GLN 74 Ca -0.01 -1.13 0.00 0.00 -2.50 0.00 0.00 55.36 51.72 1whj s GLN 74 Cb -0.02 -2.50 0.00 0.00 -1.64 0.00 0.00 33.01 28.85 1whj s GLN 74 CO -0.00 0.35 0.00 0.66 0.50 0.00 0.00 175.29 176.80 1whj n TYR 75 N -1.17 -1.05 -3.68 1.67 4.02 -1.01 -4.93 117.16 111.01 1whj n TYR 75 Ca -0.07 0.18 -0.13 0.00 -0.01 0.00 0.00 57.90 57.87 1whj n TYR 75 Cb 0.58 0.63 -0.07 0.00 -0.02 0.00 0.00 39.34 40.47 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 -2.00 -0.26 0.02 -0.72 -0.71 -1.18 -4.86 117.98 108.27 1whj s PHE 76 Ca 0.00 0.26 -0.21 0.00 -1.04 0.00 0.00 56.93 55.94 1whj s PHE 76 Cb 0.00 0.20 -0.06 0.00 -1.21 0.00 0.00 43.02 41.95 1whj s PHE 76 CO 0.00 -0.54 0.62 0.15 -1.34 0.00 0.00 175.22 174.12 1whj s LYS 77 N -2.22 4.34 0.12 1.99 3.01 -1.26 -4.19 119.74 121.53 1whj s LYS 77 Ca -0.07 0.80 -0.25 0.00 -1.01 0.00 0.00 55.97 55.44 1whj s LYS 77 Cb -0.01 -3.33 0.08 0.00 -1.01 0.00 0.00 37.83 33.55 1whj s LYS 77 CO -0.01 0.39 1.08 0.00 0.51 0.00 0.00 175.35 177.32 1whj s ALA 79 N -2.55 3.00 0.46 0.00 0.00 -1.26 -4.70 121.76 116.70 1whj s ALA 79 Ca 0.18 -0.51 -0.23 0.00 0.00 0.00 0.00 51.96 51.40 1whj s ALA 79 Cb -0.01 -2.88 -0.07 0.00 0.00 0.00 0.00 23.12 20.16 1whj s ALA 79 CO 0.02 -1.11 1.21 -1.25 0.00 0.00 0.00 175.76 174.63 1whj s PRO 80 N -5.27 3.74 -1.53 0.00 0.04 -1.26 -3.09 135.00 127.62 1whj s PRO 80 Ca 0.57 1.89 -0.01 0.00 0.04 0.00 0.00 61.00 63.49 1whj s PRO 80 Cb -0.11 -2.47 0.00 0.00 0.04 0.00 0.00 34.50 31.97 1whj s PRO 80 CO 0.49 -0.60 0.14 1.63 0.04 0.00 0.00 177.00 178.71 1whj n LYS 81 N -0.41 -2.23 0.00 4.56 4.76 -1.06 -4.82 118.16 118.95 1whj n LYS 81 Ca 0.07 0.88 0.00 0.00 -2.87 0.00 0.00 58.31 56.38 1whj n LYS 81 Cb 0.47 -5.44 0.00 0.00 -1.84 0.00 0.00 35.03 28.22 1whj n LYS 81 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1whj n TYR 82 N -4.11 0.00 -2.56 2.13 4.01 -1.18 -0.25 117.16 115.20 1whj n TYR 82 Ca -0.19 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.14 1whj n TYR 82 Cb 0.65 0.12 -0.04 0.00 -0.31 0.00 0.00 39.34 39.77 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 -4.24 2.82 -0.07 2.72 0.00 -1.21 -1.26 107.32 106.07 1whj s GLY 83 Ca 0.00 0.75 -0.17 0.00 0.00 0.00 0.00 44.72 45.29 1whj s GLY 83 CO 0.00 1.67 0.41 -1.50 0.00 0.00 0.00 173.10 173.69 1whj s ILE 84 N 0.10 0.03 0.16 0.90 2.07 -0.50 -2.40 121.20 121.55 1whj s ILE 84 Ca 0.50 -0.24 0.05 0.00 -1.41 0.00 0.00 60.65 59.56 1whj s ILE 84 Cb -0.27 -0.67 -0.04 0.00 0.13 0.00 0.00 42.46 41.61 1whj s ILE 84 CO 0.32 -0.13 0.12 -0.36 -1.91 0.00 0.00 174.94 172.99 1whj s PHE 85 N -0.77 3.14 -0.04 3.50 0.40 -1.26 -1.21 117.98 121.73 1whj s PHE 85 Ca -0.09 -0.02 -0.27 0.00 -0.60 0.00 0.00 56.93 55.95 1whj s PHE 85 Cb -0.04 -1.51 0.06 0.00 0.51 0.00 0.00 43.02 42.04 1whj s PHE 85 CO 0.04 0.52 0.60 0.00 0.70 0.00 0.00 175.22 177.08 1whj s ALA 86 N -1.72 -1.56 -0.12 5.36 0.00 -1.22 -4.97 121.76 117.53 1whj s ALA 86 Ca 0.31 1.11 -0.33 0.00 0.00 0.00 0.00 51.96 53.04 1whj s ALA 86 Cb -0.10 0.01 -0.11 0.00 0.00 0.00 0.00 23.12 22.92 1whj s ALA 86 CO 0.23 -0.35 1.95 -2.30 0.00 0.00 0.00 175.76 175.30 1whj n PRO 87 N 1.00 2.12 -0.24 0.00 -0.02 -1.26 -1.85 135.00 134.74 1whj n PRO 87 Ca -0.20 0.75 0.05 0.00 -2.02 0.00 0.00 63.50 62.08 1whj n PRO 87 Cb 0.57 -2.72 0.17 0.00 -0.02 0.00 0.00 33.50 31.50 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 10.21 -0.12 -2.23 2.45 5.85 -1.63 1.57 115.31 131.43 1whj h LEU 88 Ca -0.46 0.16 0.05 0.00 0.84 0.00 0.00 57.88 58.47 1whj h LEU 88 Cb 1.27 0.25 -0.01 0.00 0.37 0.00 0.00 40.66 42.54 1whj h LEU 88 CO 0.96 -0.09 0.23 -1.28 -0.34 0.00 0.00 178.44 177.92 1whj h SER 89 N 0.20 0.00 0.37 1.25 0.87 -1.89 0.67 113.55 115.02 1whj h SER 89 Ca 0.41 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.97 1whj h SER 89 Cb 0.70 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.66 1whj h SER 89 CO -0.55 0.00 -0.88 0.29 -0.53 0.00 0.00 176.83 175.15 1whj n LYS 90 N -3.61 0.16 -4.11 2.24 5.02 0.51 -4.88 118.16 113.48 1whj n LYS 90 Ca 0.01 -0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 55.95 1whj n LYS 90 Cb 0.35 -1.55 -0.09 0.00 -0.02 0.00 0.00 35.03 33.72 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 -3.11 4.81 0.36 -0.18 1.01 0.23 0.10 121.20 124.42 1whj s ILE 91 Ca 0.06 -0.05 0.07 0.00 0.00 0.00 0.00 60.65 60.74 1whj s ILE 91 Cb 0.15 -3.09 -0.03 0.00 0.01 0.00 0.00 42.46 39.51 1whj s ILE 91 CO 0.79 0.56 0.26 -1.20 0.00 0.00 0.00 174.94 175.35 1whj n SER 92 N 2.57 -0.31 -4.82 3.58 7.64 -0.64 -4.84 113.62 116.80 1whj n SER 92 Ca -0.18 -3.25 -0.33 0.00 1.01 0.00 0.00 58.87 56.12 1whj n SER 92 Cb 0.54 1.58 -0.03 0.00 -1.01 0.00 0.00 64.21 65.28 1whj n SER 92 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1whj s LYS 93 N -3.44 3.83 -0.46 1.43 2.36 -1.26 -0.71 119.74 121.49 1whj s LYS 93 Ca 0.37 1.09 -0.28 0.00 -2.55 0.00 0.00 55.97 54.59 1whj s LYS 93 Cb 0.02 -2.11 0.01 0.00 -1.05 0.00 0.00 37.83 34.69 1whj s LYS 93 CO 0.26 -0.38 1.43 -1.17 1.55 0.00 0.00 175.35 177.04 1whj s LEU 94 N -3.95 3.53 -0.30 5.43 2.96 -1.19 -4.73 118.68 120.42 1whj s LEU 94 Ca 0.62 0.68 -0.09 0.00 -0.22 0.00 0.00 54.13 55.12 1whj s LEU 94 Cb -0.12 -3.40 0.16 0.00 0.50 0.00 0.00 46.19 43.33 1whj s LEU 94 CO 0.28 -1.53 0.72 -0.54 -1.32 0.00 0.00 176.35 173.96 1whj s LYS 95 N 5.14 0.50 -0.59 1.98 1.02 -1.26 -5.07 119.74 121.46 1whj s LYS 95 Ca 0.59 1.14 0.05 0.00 0.02 0.00 0.00 55.97 57.77 1whj s LYS 95 Cb -0.13 0.67 0.17 0.00 -0.52 0.00 0.00 37.83 38.02 1whj s LYS 95 CO 0.31 -0.30 0.43 -0.51 -0.92 0.00 0.00 175.35 174.36 1whj s ASP 96 N 2.82 3.63 -0.06 2.83 1.01 -1.26 -5.07 116.67 120.56 1whj s ASP 96 Ca 0.02 -3.54 0.02 0.00 0.71 0.00 0.00 52.55 49.76 1whj s ASP 96 Cb -0.12 -1.21 0.02 0.00 1.01 0.00 0.00 42.92 42.62 1whj s ASP 96 CO -0.19 -0.12 -0.09 -0.55 0.21 0.00 0.00 175.17 174.43 1whj s SER 97 N -0.87 1.42 0.00 0.27 0.15 -1.26 -5.10 113.70 108.31 1whj s SER 97 Ca 0.27 -0.23 0.00 0.00 0.70 0.00 0.00 55.95 56.70 1whj s SER 97 Cb -0.02 -0.66 0.00 0.00 -1.71 0.00 0.00 66.02 63.62 1whj s SER 97 CO -0.17 -0.00 0.00 0.61 1.20 0.00 0.00 173.24 174.87 1whj n GLY 98 N 3.92 0.08 0.88 9.45 0.00 -1.26 -5.08 105.19 113.17 1whj n GLY 98 Ca -0.24 -2.30 -0.08 0.00 0.00 0.00 0.00 46.02 43.41 1whj n GLY 98 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1whj n PRO 99 N -0.79 -1.55 0.00 1.61 -0.04 -1.26 -5.04 135.00 127.93 1whj n PRO 99 Ca 0.00 -0.44 0.00 0.00 -0.04 0.00 0.00 63.50 63.02 1whj n PRO 99 Cb 0.00 -0.41 0.00 0.00 -0.04 0.00 0.00 33.50 33.05 1whj n PRO 99 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1whj n SER 100 N -3.47 0.00 0.00 3.54 2.88 -1.26 -5.05 113.62 110.26 1whj n SER 100 Ca 0.04 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.58 1whj n SER 100 Cb 0.15 0.09 0.00 0.00 -0.75 0.00 0.00 64.21 63.70 1whj n SER 100 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1whj n SER 101 N -2.24 0.00 0.00 -3.46 2.88 -1.26 -5.32 113.62 104.23 1whj n SER 101 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1whj n SER 101 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42