#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whj s SER 2 N 0.00 6.71 -0.56 1.61 1.04 -1.26 -5.04 113.70 116.20 1whj s SER 2 Ca 0.00 1.47 0.03 0.00 0.48 0.00 0.00 55.95 57.93 1whj s SER 2 Cb 0.00 -2.46 0.14 0.00 0.10 0.00 0.00 66.02 63.80 1whj s SER 2 CO 0.00 -0.43 0.32 -0.94 0.98 0.00 0.00 173.24 173.17 1whj s SER 3 N -2.72 4.54 -0.35 7.02 1.04 -1.26 -5.03 113.70 116.95 1whj s SER 3 Ca 0.57 -3.08 0.00 0.00 0.48 0.00 0.00 55.95 53.93 1whj s SER 3 Cb -0.10 -1.68 0.11 0.00 0.10 0.00 0.00 66.02 64.45 1whj s SER 3 CO 0.24 -0.24 0.15 -0.83 0.98 0.00 0.00 173.24 173.54 1whj s GLY 4 N -0.23 1.25 0.43 7.32 0.00 -1.26 -5.09 107.32 109.74 1whj s GLY 4 Ca 0.18 -1.97 0.00 0.00 0.00 0.00 0.00 44.72 42.93 1whj s GLY 4 CO -0.02 1.62 0.00 1.44 0.00 0.00 0.00 173.10 176.13 1whj n SER 5 N 4.40 -8.65 -0.05 1.64 7.64 -1.26 -4.80 113.62 112.55 1whj n SER 5 Ca 0.02 0.86 -0.05 0.00 1.01 0.00 0.00 58.87 60.71 1whj n SER 5 Cb 0.39 -4.56 -0.08 0.00 -1.01 0.00 0.00 64.21 58.95 1whj n SER 5 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1whj n SER 6 N -4.29 2.44 -3.31 6.43 3.41 -1.26 -4.71 113.62 112.33 1whj n SER 6 Ca -0.02 -0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.20 1whj n SER 6 Cb 0.67 0.70 -0.03 0.00 -0.26 0.00 0.00 64.21 65.29 1whj n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whj n GLY 7 N 2.38 4.24 3.61 5.00 0.00 -1.26 -4.93 105.19 114.23 1whj n GLY 7 Ca -0.18 -1.49 -0.43 0.00 0.00 0.00 0.00 46.02 43.92 1whj n GLY 7 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1whj s LEU 8 N 0.17 3.56 -0.42 0.99 1.02 -1.26 -4.90 118.68 117.85 1whj s LEU 8 Ca 0.70 1.83 -0.28 0.00 0.02 0.00 0.00 54.13 56.40 1whj s LEU 8 Cb 0.18 -3.52 -0.02 0.00 0.02 0.00 0.00 46.19 42.85 1whj s LEU 8 CO -0.06 -1.80 1.87 -2.16 0.02 0.00 0.00 176.35 174.22 1whj s PRO 9 N 5.97 3.04 0.00 1.29 0.04 -1.26 -4.53 135.00 139.54 1whj s PRO 9 Ca 0.94 1.20 0.00 0.00 0.04 0.00 0.00 61.00 63.18 1whj s PRO 9 Cb -0.31 -4.28 0.00 0.00 0.04 0.00 0.00 34.50 29.94 1whj s PRO 9 CO 0.35 -2.22 0.00 -1.71 0.04 0.00 0.00 177.00 173.46 1whj n ASN 10 N 11.44 0.00 -4.45 6.66 2.85 -1.26 -5.11 115.26 125.39 1whj n ASN 10 Ca 0.23 0.00 -0.33 0.00 -0.11 0.00 0.00 54.58 54.38 1whj n ASN 10 Cb 0.49 0.16 -0.13 0.00 1.24 0.00 0.00 39.78 41.54 1whj n ASN 10 CO 0.00 0.00 0.00 -0.55 -2.11 0.00 0.00 177.26 174.60 1whj s SER 11 N -3.20 3.97 0.25 1.20 0.15 -1.26 -5.13 113.70 109.67 1whj s SER 11 Ca 0.00 -0.23 0.10 0.00 0.70 0.00 0.00 55.95 56.52 1whj s SER 11 Cb 0.00 -0.95 -0.05 0.00 -1.71 0.00 0.00 66.02 63.31 1whj s SER 11 CO 0.00 0.31 -0.11 -0.62 1.20 0.00 0.00 173.24 174.03 1whj s ASP 12 N -0.55 4.07 1.15 5.45 2.15 -1.26 -5.14 116.67 122.54 1whj s ASP 12 Ca 0.08 -0.78 -0.18 0.00 0.43 0.00 0.00 52.55 52.10 1whj s ASP 12 Cb -0.11 -0.58 0.26 0.00 -0.30 0.00 0.00 42.92 42.19 1whj s ASP 12 CO 0.01 0.05 1.13 -1.00 -0.17 0.00 0.00 175.17 175.19 1whj s HIS 13 N -2.20 0.83 -0.05 -5.34 3.76 -1.26 -4.78 115.29 106.25 1whj s HIS 13 Ca 0.29 0.55 -0.04 0.00 -0.15 0.00 0.00 55.06 55.70 1whj s HIS 13 Cb -0.07 -3.48 0.02 0.00 1.11 0.00 0.00 32.58 30.16 1whj s HIS 13 CO 0.16 -3.62 0.09 0.25 -0.85 0.00 0.00 174.74 170.77 1whj n THR 14 N -4.58-11.59 -1.00 1.30 -2.24 -1.26 -4.86 114.28 90.05 1whj n THR 14 Ca 0.12 2.64 -0.22 0.00 -2.27 0.00 0.00 64.05 64.33 1whj n THR 14 Cb 0.59 -5.71 0.16 0.00 -2.10 0.00 0.00 70.33 63.28 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 1.87 2.98 0.07 4.28 -1.04 -1.26 -4.39 114.28 116.79 1whj n THR 15 Ca -0.15 -1.72 -0.14 0.00 -2.04 0.00 0.00 64.05 60.00 1whj n THR 15 Cb 0.23 -0.53 -0.06 0.00 -1.82 0.00 0.00 70.33 68.16 1whj n THR 15 CO 0.00 0.00 0.00 -1.28 -0.64 0.00 0.00 175.07 173.15 1whj h SER 16 N 0.90 0.51 -0.63 8.00 0.87 -1.97 -3.03 113.55 118.20 1whj h SER 16 Ca 0.57 -0.43 -0.17 0.00 -1.23 0.00 0.00 61.79 60.53 1whj h SER 16 Cb 2.68 -0.16 -0.10 0.00 -0.44 0.00 0.00 62.40 64.38 1whj h SER 16 CO 1.00 1.24 0.22 0.54 -0.53 0.00 0.00 176.83 179.29 1whj n ARG 17 N -3.72 3.47 -0.56 2.24 5.12 -1.26 -4.01 116.66 117.94 1whj n ARG 17 Ca -0.07 -2.65 0.00 0.00 -1.93 0.00 0.00 57.85 53.20 1whj n ARG 17 Cb 0.86 -2.10 -0.00 0.00 -1.16 0.00 0.00 32.46 30.05 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1whj n ALA 18 N -0.02 2.06 0.00 7.54 0.00 -1.20 -4.89 120.51 123.99 1whj n ALA 18 Ca 0.34 -0.73 0.00 0.00 0.00 0.00 0.00 53.44 53.05 1whj n ALA 18 Cb 1.24 -0.35 0.00 0.00 0.00 0.00 0.00 19.45 20.34 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 0.02 0.00 -0.30 0.00 2.81 -1.15 -4.43 117.12 114.07 1whj n MET 19 Ca -0.00 0.00 -0.03 0.00 -1.81 0.00 0.00 57.70 55.85 1whj n MET 19 Cb 0.66 -0.82 0.11 0.00 -0.71 0.00 0.00 33.22 32.46 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 1.07 -0.38 4.03 3.38 -1.85 0.64 115.31 122.20 1whj h LEU 20 Ca 0.00 -0.10 -0.19 0.00 0.09 0.00 0.00 57.88 57.68 1whj h LEU 20 Cb 0.90 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.37 1whj h LEU 20 CO 0.00 0.87 -0.68 0.74 0.09 0.00 0.00 178.44 179.46 1whj h THR 21 N 1.19 1.34 0.09 0.22 2.02 -1.85 0.52 112.91 116.45 1whj h THR 21 Ca 0.30 -2.00 -0.00 0.00 0.77 0.00 0.00 66.41 65.48 1whj h THR 21 Cb 0.05 1.97 0.00 0.00 -1.74 0.00 0.00 68.15 68.44 1whj h THR 21 CO -0.05 0.61 -0.04 -1.28 0.37 0.00 0.00 175.52 175.13 1whj h SER 22 N 0.38 -0.10 -0.08 4.18 0.87 -1.67 -3.33 113.55 113.80 1whj h SER 22 Ca -0.02 -0.48 -0.17 0.00 -1.23 0.00 0.00 61.79 59.89 1whj h SER 22 Cb 1.26 0.03 -0.00 0.00 -0.44 0.00 0.00 62.40 63.24 1whj h SER 22 CO 0.13 0.53 -0.54 -0.07 -0.53 0.00 0.00 176.83 176.35 1whj h LEU 23 N -0.86 0.74 -0.83 2.23 3.38 0.19 -3.49 115.31 116.67 1whj h LEU 23 Ca -0.01 -0.39 0.00 0.00 0.09 0.00 0.00 57.88 57.57 1whj h LEU 23 Cb 0.58 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1whj h LEU 23 CO 0.02 1.13 0.00 0.61 0.09 0.00 0.00 178.44 180.29 1whj n GLY 24 N 0.27 0.65 3.14 0.83 0.00 0.16 -4.84 105.19 105.41 1whj n GLY 24 Ca -0.03 -0.62 -0.08 0.00 0.00 0.00 0.00 46.02 45.29 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 -0.65 2.08 0.02 0.99 1.43 0.07 -4.80 118.68 117.82 1whj s LEU 25 Ca 0.00 -0.95 -0.07 0.00 -1.03 0.00 0.00 54.13 52.08 1whj s LEU 25 Cb 0.00 0.44 -0.00 0.00 0.03 0.00 0.00 46.19 46.65 1whj s LEU 25 CO 0.00 -0.66 0.12 -0.75 0.23 0.00 0.00 176.35 175.29 1whj s LYS 26 N -3.93 0.56 -0.29 1.70 2.36 -1.26 -4.63 119.74 114.24 1whj s LYS 26 Ca 0.10 -0.60 -0.28 0.00 -2.55 0.00 0.00 55.97 52.64 1whj s LYS 26 Cb 0.07 0.22 -0.05 0.00 -1.05 0.00 0.00 37.83 37.02 1whj s LYS 26 CO -0.08 -0.14 2.21 -0.51 1.55 0.00 0.00 175.35 178.38 1whj s LEU 27 N -1.82 3.43 0.00 5.43 1.43 -1.26 -1.52 118.68 124.37 1whj s LEU 27 Ca -0.09 1.63 0.00 0.00 -1.03 0.00 0.00 54.13 54.64 1whj s LEU 27 Cb -0.04 -3.29 0.00 0.00 0.03 0.00 0.00 46.19 42.89 1whj s LEU 27 CO -0.02 -2.14 0.00 0.61 0.23 0.00 0.00 176.35 175.04 1whj n GLY 28 N 5.78 0.69 3.71 -3.19 0.00 -0.60 -5.03 105.19 106.54 1whj n GLY 28 Ca 0.30 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.02 3.57 -0.19 1.61 1.01 -0.57 -4.48 116.67 116.59 1whj s ASP 29 Ca 0.00 1.91 -0.27 0.00 0.71 0.00 0.00 52.55 54.91 1whj s ASP 29 Cb 0.00 -2.49 -0.00 0.00 1.01 0.00 0.00 42.92 41.44 1whj s ASP 29 CO 0.00 -2.65 0.92 -0.13 0.21 0.00 0.00 175.17 173.53 1whj s ARG 30 N -4.78 4.28 0.47 8.23 1.81 -1.26 -1.78 118.95 125.92 1whj s ARG 30 Ca 0.64 1.17 0.06 0.00 -1.72 0.00 0.00 55.73 55.87 1whj s ARG 30 Cb -0.20 -3.60 -0.02 0.00 -0.45 0.00 0.00 34.95 30.68 1whj s ARG 30 CO 0.57 -0.46 0.23 0.14 -0.68 0.00 0.00 175.30 175.10 1whj s VAL 31 N 2.59 1.95 -0.03 3.52 -7.23 -0.01 -3.16 120.40 118.04 1whj s VAL 31 Ca 0.41 -1.67 -0.01 0.00 -1.81 0.00 0.00 61.98 58.90 1whj s VAL 31 Cb -0.16 -2.62 0.03 0.00 0.56 0.00 0.00 36.38 34.19 1whj s VAL 31 CO 0.10 0.00 0.05 0.54 -0.31 0.00 0.00 175.10 175.48 1whj s VAL 32 N -2.69 -0.08 -0.53 1.32 0.11 0.09 -1.57 120.40 117.06 1whj s VAL 32 Ca 0.34 0.28 -0.29 0.00 -2.93 0.00 0.00 61.98 59.38 1whj s VAL 32 Cb 0.01 -0.11 0.03 0.00 -1.53 0.00 0.00 36.38 34.78 1whj s VAL 32 CO 0.19 0.12 1.19 -0.63 -3.33 0.00 0.00 175.10 172.64 1whj s ILE 33 N 1.42 4.08 -1.71 7.04 1.01 0.23 -1.08 121.20 132.20 1whj s ILE 33 Ca -0.05 1.04 -0.01 0.00 0.00 0.00 0.00 60.65 61.63 1whj s ILE 33 Cb -0.13 -4.65 0.00 0.00 0.01 0.00 0.00 42.46 37.70 1whj s ILE 33 CO -0.03 -1.17 0.07 0.00 0.00 0.00 0.00 174.94 173.80 1whj n ALA 34 N 8.24 -0.67 -2.28 9.38 0.00 0.97 -1.39 120.51 134.76 1whj n ALA 34 Ca 0.11 0.18 -0.20 0.00 0.00 0.00 0.00 53.44 53.52 1whj n ALA 34 Cb 0.49 -2.33 -0.02 0.00 0.00 0.00 0.00 19.45 17.59 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 -1.06 -0.13 1.26 0.00 0.00 -1.24 -4.82 105.19 99.20 1whj n GLY 35 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.90 0.00 -2.83 1.61 1.13 -0.49 -5.04 117.38 108.86 1whj n GLN 36 Ca -0.23 0.00 -0.42 0.00 -1.94 0.00 0.00 57.00 54.41 1whj n GLN 36 Cb 0.68 -0.05 -0.04 0.00 0.11 0.00 0.00 30.24 30.95 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 -1.12 4.38 -0.19 -1.09 1.02 -1.09 -4.86 119.74 116.79 1whj s LYS 37 Ca 0.00 1.15 -0.09 0.00 0.02 0.00 0.00 55.97 57.06 1whj s LYS 37 Cb 0.00 -3.54 -0.04 0.00 -0.52 0.00 0.00 37.83 33.73 1whj s LYS 37 CO 0.00 -0.25 0.09 0.08 -0.92 0.00 0.00 175.35 174.36 1whj s VAL 38 N 1.83 5.05 0.29 3.17 1.01 -1.26 0.75 120.40 131.23 1whj s VAL 38 Ca 0.43 0.06 -0.12 0.00 0.00 0.00 0.00 61.98 62.34 1whj s VAL 38 Cb -0.18 -3.29 0.01 0.00 0.00 0.00 0.00 36.38 32.92 1whj s VAL 38 CO 0.16 0.45 0.55 -0.83 0.00 0.00 0.00 175.10 175.43 1whj s GLY 39 N 0.42 0.61 -0.23 4.51 0.00 -0.61 -4.52 107.32 107.50 1whj s GLY 39 Ca 0.05 -0.90 -0.17 0.00 0.00 0.00 0.00 44.72 43.70 1whj s GLY 39 CO -0.00 -0.58 0.47 -1.59 0.00 0.00 0.00 173.10 171.40 1whj s THR 40 N -3.59 5.12 -0.02 0.90 2.01 -1.20 -0.83 115.64 118.03 1whj s THR 40 Ca 0.21 0.82 -0.30 0.00 0.31 0.00 0.00 61.69 62.74 1whj s THR 40 Cb -0.02 -3.79 -0.07 0.00 0.01 0.00 0.00 72.50 68.63 1whj s THR 40 CO 0.11 0.16 1.78 -0.22 -0.69 0.00 0.00 174.62 175.76 1whj s LEU 41 N 1.87 4.37 -0.01 4.42 2.96 -0.73 -2.42 118.68 129.14 1whj s LEU 41 Ca 0.21 2.41 -0.05 0.00 -0.22 0.00 0.00 54.13 56.48 1whj s LEU 41 Cb -0.15 -3.53 -0.02 0.00 0.50 0.00 0.00 46.19 42.98 1whj s LEU 41 CO 0.09 -0.98 -0.10 0.54 -1.32 0.00 0.00 176.35 174.58 1whj n ARG 42 N 7.30 0.16 -5.01 1.98 5.12 -0.99 -1.56 116.66 123.66 1whj n ARG 42 Ca 0.18 0.07 -0.32 0.00 -1.93 0.00 0.00 57.85 55.85 1whj n ARG 42 Cb 0.42 -0.78 -0.14 0.00 -1.16 0.00 0.00 32.46 30.80 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 -2.24 2.60 -0.04 -1.55 5.36 -0.27 -4.82 117.98 117.03 1whj s PHE 43 Ca -0.09 -0.31 0.00 0.00 -0.96 0.00 0.00 56.93 55.57 1whj s PHE 43 Cb 0.02 -1.61 0.02 0.00 -0.34 0.00 0.00 43.02 41.11 1whj s PHE 43 CO 0.13 0.07 -0.02 0.00 -1.46 0.00 0.00 175.22 173.94 1whj n GLY 45 N 4.27 0.67 3.77 0.00 0.00 -0.70 -5.01 105.19 108.18 1whj n GLY 45 Ca -0.23 -1.78 -0.38 0.00 0.00 0.00 0.00 46.02 43.63 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 -2.55 4.15 0.71 2.61 -4.23 -1.26 -1.52 115.64 113.54 1whj s THR 46 Ca 0.00 1.94 0.02 0.00 -1.18 0.00 0.00 61.69 62.47 1whj s THR 46 Cb 0.00 -4.15 0.14 0.00 1.34 0.00 0.00 72.50 69.82 1whj s THR 46 CO 0.00 0.30 0.98 0.35 -0.54 0.00 0.00 174.62 175.71 1whj n THR 47 N 0.97 0.00 -0.12 3.99 -2.24 -1.24 -4.94 114.28 110.70 1whj n THR 47 Ca 0.00 -1.70 -0.17 0.00 -2.27 0.00 0.00 64.05 59.92 1whj n THR 47 Cb 0.49 -0.79 -0.11 0.00 -2.10 0.00 0.00 70.33 67.81 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 -2.75 0.61 0.13 -0.78 -0.58 -1.26 -4.44 120.64 111.57 1whj n GLU 48 Ca 0.17 0.14 0.01 0.00 -0.42 0.00 0.00 57.16 57.06 1whj n GLU 48 Cb 0.61 -1.49 0.33 0.00 -0.57 0.00 0.00 31.44 30.32 1whj n GLU 48 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1whj h PHE 49 N 0.00 0.18 -4.08 -0.32 -5.15 -1.97 -3.44 116.94 102.15 1whj h PHE 49 Ca -0.54 -0.03 -0.16 0.00 -0.20 0.00 0.00 57.97 57.03 1whj h PHE 49 Cb 1.84 -0.04 -0.16 0.00 0.22 0.00 0.00 35.95 37.81 1whj h PHE 49 CO 0.03 0.45 -0.69 0.00 -2.00 0.00 0.00 178.31 176.09 1whj s ALA 50 N -4.37 0.58 0.32 12.09 0.00 -1.26 -5.17 121.76 123.95 1whj s ALA 50 Ca -0.04 -1.14 0.05 0.00 0.00 0.00 0.00 51.96 50.82 1whj s ALA 50 Cb 0.14 0.21 -0.02 0.00 0.00 0.00 0.00 23.12 23.46 1whj s ALA 50 CO 0.74 -0.29 0.46 0.45 0.00 0.00 0.00 175.76 177.13 1whj s SER 51 N -2.69 6.09 0.00 0.00 0.15 -1.26 -3.67 113.70 112.32 1whj s SER 51 Ca 0.04 -0.01 0.00 0.00 0.70 0.00 0.00 55.95 56.68 1whj s SER 51 Cb 0.04 -1.52 0.00 0.00 -1.71 0.00 0.00 66.02 62.83 1whj s SER 51 CO -0.07 -0.34 0.00 0.61 1.20 0.00 0.00 173.24 174.64 1whj n GLY 52 N -1.62 -2.46 3.63 9.45 0.00 -1.26 -4.93 105.19 107.99 1whj n GLY 52 Ca -0.03 -2.15 -0.43 0.00 0.00 0.00 0.00 46.02 43.41 1whj n GLY 52 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1whj s GLN 53 N -0.61 4.01 0.41 1.61 2.00 -1.26 -4.24 119.66 121.57 1whj s GLN 53 Ca 0.00 0.92 0.03 0.00 -2.00 0.00 0.00 55.36 54.31 1whj s GLN 53 Cb 0.00 -3.75 -0.04 0.00 0.80 0.00 0.00 33.01 30.02 1whj s GLN 53 CO 0.00 -0.90 0.07 -1.58 -0.50 0.00 0.00 175.29 172.38 1whj s TRP 54 N 3.57 1.92 -0.22 1.67 0.52 -0.58 -1.14 118.94 124.68 1whj s TRP 54 Ca 0.43 -1.07 -0.11 0.00 0.02 0.00 0.00 56.10 55.37 1whj s TRP 54 Cb -0.12 -1.35 0.07 0.00 -1.15 0.00 0.00 33.47 30.92 1whj s TRP 54 CO 0.16 -0.03 0.52 0.00 0.02 0.00 0.00 176.95 177.62 1whj s ALA 55 N -3.11 -1.39 -0.64 0.98 0.00 0.12 -1.72 121.76 116.00 1whj s ALA 55 Ca 0.24 1.88 -0.19 0.00 0.00 0.00 0.00 51.96 53.88 1whj s ALA 55 Cb 0.05 -1.17 0.10 0.00 0.00 0.00 0.00 23.12 22.10 1whj s ALA 55 CO 0.12 -0.37 0.80 0.20 0.00 0.00 0.00 175.76 176.51 1whj s GLY 56 N 1.64 1.74 0.14 0.00 0.00 0.28 -0.73 107.32 110.39 1whj s GLY 56 Ca -0.09 -2.24 0.03 0.00 0.00 0.00 0.00 44.72 42.42 1whj s GLY 56 CO -0.16 1.70 0.23 -0.42 0.00 0.00 0.00 173.10 174.46 1whj s ILE 57 N 2.87 5.10 -0.37 0.90 1.01 -0.32 -1.11 121.20 129.28 1whj s ILE 57 Ca 0.16 -0.75 -0.02 0.00 0.00 0.00 0.00 60.65 60.04 1whj s ILE 57 Cb -0.21 -3.60 0.09 0.00 0.01 0.00 0.00 42.46 38.76 1whj s ILE 57 CO 0.05 -0.06 0.12 -0.70 0.00 0.00 0.00 174.94 174.36 1whj s GLU 58 N -3.08 2.05 0.37 2.79 2.12 -1.02 -0.73 118.70 121.20 1whj s GLU 58 Ca 0.33 -1.67 -0.28 0.00 0.36 0.00 0.00 54.97 53.72 1whj s GLU 58 Cb -0.11 -3.42 -0.10 0.00 0.26 0.00 0.00 34.13 30.76 1whj s GLU 58 CO 0.27 -0.92 1.38 -0.51 -0.54 0.00 0.00 175.26 174.94 1whj s LEU 59 N 1.14 4.33 0.18 2.70 1.43 -0.65 -3.26 118.68 124.55 1whj s LEU 59 Ca 0.05 2.84 0.06 0.00 -1.03 0.00 0.00 54.13 56.05 1whj s LEU 59 Cb -0.21 -3.71 0.02 0.00 0.03 0.00 0.00 46.19 42.31 1whj s LEU 59 CO -0.04 -0.75 1.40 -0.78 0.23 0.00 0.00 176.35 176.41 1whj h ASP 60 N 3.06 0.09 -2.59 2.29 1.82 -1.85 -3.43 116.42 115.81 1whj h ASP 60 Ca -0.50 -0.08 -0.55 0.00 -0.39 0.00 0.00 57.03 55.51 1whj h ASP 60 Cb 1.24 -0.03 -0.05 0.00 0.68 0.00 0.00 39.33 41.17 1whj h ASP 60 CO 0.64 0.90 -0.51 -1.61 -1.61 0.00 0.00 179.24 177.05 1whj s GLU 61 N -3.13 3.16 -1.05 0.28 0.41 -1.26 -5.01 118.70 112.10 1whj s GLU 61 Ca -0.01 -0.76 -0.24 0.00 -0.41 0.00 0.00 54.97 53.55 1whj s GLU 61 Cb 0.11 -2.79 -0.09 0.00 -1.78 0.00 0.00 34.13 29.58 1whj s GLU 61 CO 0.81 0.49 1.98 -1.25 -0.49 0.00 0.00 175.26 176.81 1whj s PRO 62 N -3.24 2.34 -0.03 0.39 0.04 -1.26 -4.45 135.00 128.79 1whj s PRO 62 Ca 0.33 -0.69 0.16 0.00 0.04 0.00 0.00 61.00 60.84 1whj s PRO 62 Cb -0.10 -5.13 0.28 0.00 0.04 0.00 0.00 34.50 29.59 1whj s PRO 62 CO 0.26 -3.93 1.12 0.39 0.04 0.00 0.00 177.00 174.88 1whj n GLU 63 N 8.51 0.17 -4.29 4.56 -0.58 -1.19 -5.01 120.64 122.83 1whj n GLU 63 Ca 0.43 -1.69 -0.26 0.00 -0.42 0.00 0.00 57.16 55.22 1whj n GLU 63 Cb 0.46 0.10 -0.09 0.00 -0.57 0.00 0.00 31.44 31.35 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 1whj s GLY 64 N -1.71 1.71 -0.36 0.62 0.00 -1.04 -4.94 107.32 101.60 1whj s GLY 64 Ca 0.20 -1.52 0.07 0.00 0.00 0.00 0.00 44.72 43.47 1whj s GLY 64 CO -0.10 -1.55 1.67 0.28 0.00 0.00 0.00 173.10 173.40 1whj n LYS 65 N -0.24 2.02 -3.77 2.90 5.02 -1.25 -4.11 118.16 118.72 1whj n LYS 65 Ca -0.09 -3.12 -0.10 0.00 -2.02 0.00 0.00 58.31 52.98 1whj n LYS 65 Cb 0.56 -1.98 -0.04 0.00 -0.02 0.00 0.00 35.03 33.55 1whj n LYS 65 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1whj s ASN 66 N -1.99 -0.20 -0.21 4.39 0.01 -1.16 -4.96 114.94 110.81 1whj s ASN 66 Ca 0.50 -0.53 0.11 0.00 -0.71 0.00 0.00 52.86 52.23 1whj s ASN 66 Cb 0.44 0.54 0.42 0.00 0.41 0.00 0.00 41.25 43.06 1whj s ASN 66 CO 0.05 -0.99 1.22 -0.46 -1.51 0.00 0.00 177.10 175.40 1whj n ASN 67 N -0.30 1.84 0.00 -1.22 0.23 -1.26 -1.35 115.26 113.20 1whj n ASN 67 Ca -0.10 -3.90 0.00 0.00 -0.53 0.00 0.00 54.58 50.04 1whj n ASN 67 Cb 0.63 -0.52 0.00 0.00 -2.08 0.00 0.00 39.78 37.80 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 -1.10 2.51 3.25 4.83 0.00 -1.26 -4.02 105.19 109.39 1whj n GLY 68 Ca 0.20 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.90 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 0.28 3.24 -0.51 1.61 1.04 -1.26 -2.82 113.70 115.28 1whj s SER 69 Ca 0.00 -0.52 -0.14 0.00 0.48 0.00 0.00 55.95 55.77 1whj s SER 69 Cb 0.00 -1.43 0.12 0.00 0.10 0.00 0.00 66.02 64.81 1whj s SER 69 CO 0.00 0.16 0.44 -0.69 0.98 0.00 0.00 173.24 174.14 1whj s VAL 70 N 0.33 4.88 0.00 5.02 1.01 0.13 -4.93 120.40 126.84 1whj s VAL 70 Ca -0.17 -1.57 0.00 0.00 0.00 0.00 0.00 61.98 60.24 1whj s VAL 70 Cb -0.18 -4.14 0.00 0.00 0.00 0.00 0.00 36.38 32.06 1whj s VAL 70 CO 0.08 -0.82 0.00 0.61 0.00 0.00 0.00 175.10 174.97 1whj n GLY 71 N 5.13 2.14 1.43 4.51 0.00 -1.26 -2.85 105.19 114.30 1whj n GLY 71 Ca -0.12 -0.19 -0.09 0.00 0.00 0.00 0.00 46.02 45.62 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 5.70 1.93 -3.73 1.61 1.74 -1.26 -4.94 116.66 117.71 1whj n ARG 72 Ca 0.00 -3.16 -0.14 0.00 -0.77 0.00 0.00 57.85 53.78 1whj n ARG 72 Cb 0.00 -1.91 -0.15 0.00 -1.02 0.00 0.00 32.46 29.39 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 -3.28 -0.09 -0.09 1.55 1.01 -1.13 -5.15 120.40 113.22 1whj s VAL 73 Ca 0.48 0.21 -0.04 0.00 0.00 0.00 0.00 61.98 62.63 1whj s VAL 73 Cb 0.43 -0.26 -0.04 0.00 0.00 0.00 0.00 36.38 36.51 1whj s VAL 73 CO 0.02 0.09 0.08 -1.58 0.00 0.00 0.00 175.10 173.71 1whj s GLN 74 N 1.38 3.21 0.08 2.72 -0.44 -1.26 -0.69 119.66 124.66 1whj s GLN 74 Ca -0.07 -0.29 -0.01 0.00 -2.50 0.00 0.00 55.36 52.49 1whj s GLN 74 Cb -0.12 -2.99 -0.00 0.00 -1.64 0.00 0.00 33.01 28.26 1whj s GLN 74 CO -0.06 0.73 -0.02 0.66 0.50 0.00 0.00 175.29 177.10 1whj n TYR 75 N 1.92 0.00 -3.78 1.67 4.02 -1.13 -4.99 117.16 114.87 1whj n TYR 75 Ca -0.18 0.00 -0.14 0.00 -0.01 0.00 0.00 57.90 57.57 1whj n TYR 75 Cb 0.54 -0.03 -0.15 0.00 -0.02 0.00 0.00 39.34 39.69 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 -2.04 -0.06 0.48 -0.72 -0.12 -1.18 -4.99 117.98 109.35 1whj s PHE 76 Ca -0.01 0.27 -0.22 0.00 -0.05 0.00 0.00 56.93 56.91 1whj s PHE 76 Cb 0.00 -0.13 -0.07 0.00 -0.63 0.00 0.00 43.02 42.19 1whj s PHE 76 CO 0.02 -0.11 1.20 0.15 -0.05 0.00 0.00 175.22 176.43 1whj s LYS 77 N 0.91 3.60 0.05 1.99 3.01 -1.26 -4.15 119.74 123.89 1whj s LYS 77 Ca -0.07 1.85 -0.08 0.00 -1.01 0.00 0.00 55.97 56.66 1whj s LYS 77 Cb -0.10 -2.35 0.03 0.00 -1.01 0.00 0.00 37.83 34.40 1whj s LYS 77 CO -0.04 -0.70 0.38 0.00 0.51 0.00 0.00 175.35 175.51 1whj s ALA 79 N -1.37 3.35 0.12 0.00 0.00 -1.26 -4.71 121.76 117.89 1whj s ALA 79 Ca 0.09 -0.26 -0.31 0.00 0.00 0.00 0.00 51.96 51.48 1whj s ALA 79 Cb -0.01 -2.70 -0.10 0.00 0.00 0.00 0.00 23.12 20.31 1whj s ALA 79 CO 0.02 -0.11 1.84 -2.14 0.00 0.00 0.00 175.76 175.37 1whj s PRO 80 N -4.10 4.13 -0.84 0.00 0.02 -1.26 -2.65 135.00 130.31 1whj s PRO 80 Ca 0.51 2.61 -0.00 0.00 0.02 0.00 0.00 61.00 64.14 1whj s PRO 80 Cb -0.10 -3.61 0.00 0.00 0.02 0.00 0.00 34.50 30.80 1whj s PRO 80 CO 0.35 -0.85 0.70 1.63 -0.33 0.00 0.00 177.00 178.50 1whj n LYS 81 N 5.74 -4.63 0.00 5.54 5.02 -0.46 -4.93 118.16 124.44 1whj n LYS 81 Ca 0.18 0.59 0.00 0.00 -2.02 0.00 0.00 58.31 57.06 1whj n LYS 81 Cb 0.38 -4.84 0.00 0.00 -0.02 0.00 0.00 35.03 30.56 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 -3.21 0.00 -2.87 2.13 4.02 -0.92 -2.50 117.16 113.82 1whj n TYR 82 Ca -0.19 0.00 -0.36 0.00 -0.01 0.00 0.00 57.90 57.34 1whj n TYR 82 Cb 0.62 0.29 -0.06 0.00 -0.02 0.00 0.00 39.34 40.16 1whj n TYR 82 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 176.86 176.05 1whj s GLY 83 N -4.66 2.67 -0.05 2.72 0.00 -1.21 -1.63 107.32 105.16 1whj s GLY 83 Ca 0.00 0.41 -0.14 0.00 0.00 0.00 0.00 44.72 44.99 1whj s GLY 83 CO 0.00 0.79 0.33 -1.50 0.00 0.00 0.00 173.10 172.72 1whj s ILE 84 N -1.71 0.04 -0.14 0.90 2.07 0.09 -2.98 121.20 119.46 1whj s ILE 84 Ca 0.51 -0.33 -0.05 0.00 -1.41 0.00 0.00 60.65 59.37 1whj s ILE 84 Cb -0.16 -0.58 -0.04 0.00 0.13 0.00 0.00 42.46 41.81 1whj s ILE 84 CO 0.21 -0.18 0.04 -0.36 -1.91 0.00 0.00 174.94 172.74 1whj s PHE 85 N -0.89 3.25 0.03 3.50 0.40 -1.26 -1.18 117.98 121.84 1whj s PHE 85 Ca -0.10 0.14 0.02 0.00 -0.60 0.00 0.00 56.93 56.39 1whj s PHE 85 Cb -0.04 -1.95 -0.02 0.00 0.51 0.00 0.00 43.02 41.52 1whj s PHE 85 CO 0.03 0.32 -0.06 0.00 0.70 0.00 0.00 175.22 176.21 1whj s ALA 86 N -0.25 0.43 -0.05 5.36 0.00 0.10 -4.91 121.76 122.43 1whj s ALA 86 Ca 0.07 -0.65 -0.35 0.00 0.00 0.00 0.00 51.96 51.03 1whj s ALA 86 Cb -0.12 0.05 -0.13 0.00 0.00 0.00 0.00 23.12 22.92 1whj s ALA 86 CO 0.02 -0.04 1.75 -2.30 0.00 0.00 0.00 175.76 175.18 1whj n PRO 87 N 1.68 1.90 -0.25 0.00 -0.02 -1.26 0.15 135.00 137.21 1whj n PRO 87 Ca -0.22 0.69 0.05 0.00 -2.02 0.00 0.00 63.50 62.01 1whj n PRO 87 Cb 0.55 -2.48 0.16 0.00 -0.02 0.00 0.00 33.50 31.72 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 7.75 -0.21 -2.18 2.45 5.85 -1.27 1.68 115.31 129.39 1whj h LEU 88 Ca -0.47 0.17 0.06 0.00 0.84 0.00 0.00 57.88 58.48 1whj h LEU 88 Cb 1.28 0.28 -0.01 0.00 0.37 0.00 0.00 40.66 42.59 1whj h LEU 88 CO 0.92 -0.13 0.27 -1.28 -0.34 0.00 0.00 178.44 177.88 1whj h SER 89 N 0.16 0.00 0.56 1.25 0.87 -1.89 0.79 113.55 115.29 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 0.71 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.67 1whj h SER 89 CO -0.60 0.00 -0.81 0.29 -0.53 0.00 0.00 176.83 175.18 1whj n LYS 90 N -3.65 0.23 -2.93 2.24 4.76 0.55 -4.78 118.16 114.59 1whj n LYS 90 Ca 0.02 0.02 -0.43 0.00 -2.87 0.00 0.00 58.31 55.06 1whj n LYS 90 Cb 0.39 -1.60 -0.05 0.00 -1.84 0.00 0.00 35.03 31.93 1whj n LYS 90 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1whj s ILE 91 N -3.15 4.55 0.47 -0.18 -1.09 0.28 -0.02 121.20 122.06 1whj s ILE 91 Ca 0.06 0.23 0.07 0.00 -2.23 0.00 0.00 60.65 58.78 1whj s ILE 91 Cb 0.15 -4.43 0.01 0.00 -1.58 0.00 0.00 42.46 36.61 1whj s ILE 91 CO 0.76 -0.93 0.46 -0.55 -1.23 0.00 0.00 174.94 173.46 1whj s SER 92 N 2.56 5.00 0.32 3.58 0.15 -0.24 -4.89 113.70 120.18 1whj s SER 92 Ca 0.28 -0.86 -0.19 0.00 0.70 0.00 0.00 55.95 55.88 1whj s SER 92 Cb -0.13 -0.20 -0.09 0.00 -1.71 0.00 0.00 66.02 63.89 1whj s SER 92 CO 0.20 -0.88 0.81 -0.75 1.20 0.00 0.00 173.24 173.82 1whj s LYS 93 N -4.27 4.21 0.04 5.44 2.36 -1.26 -0.73 119.74 125.53 1whj s LYS 93 Ca 0.47 0.92 -0.30 0.00 -2.55 0.00 0.00 55.97 54.51 1whj s LYS 93 Cb -0.04 -2.55 -0.08 0.00 -1.05 0.00 0.00 37.83 34.12 1whj s LYS 93 CO 0.28 0.20 1.63 -1.17 1.55 0.00 0.00 175.35 177.84 1whj s LEU 94 N -2.62 4.35 -0.63 5.43 2.96 -1.19 -4.74 118.68 122.25 1whj s LEU 94 Ca 0.52 2.41 -0.01 0.00 -0.22 0.00 0.00 54.13 56.83 1whj s LEU 94 Cb -0.13 -3.56 0.16 0.00 0.50 0.00 0.00 46.19 43.16 1whj s LEU 94 CO 0.18 -0.87 0.43 -0.54 -1.32 0.00 0.00 176.35 174.23 1whj s LYS 95 N 2.83 2.50 -0.81 1.98 1.02 -1.26 -5.01 119.74 120.98 1whj s LYS 95 Ca 0.73 -2.65 -0.06 0.00 0.02 0.00 0.00 55.97 54.01 1whj s LYS 95 Cb -0.38 -3.65 0.21 0.00 -0.52 0.00 0.00 37.83 33.49 1whj s LYS 95 CO 0.31 -1.17 0.69 -0.51 -0.92 0.00 0.00 175.35 173.75 1whj s ASP 96 N 0.30 6.05 0.34 2.83 1.11 -1.26 -5.02 116.67 121.02 1whj s ASP 96 Ca 0.18 -3.16 0.00 0.00 0.18 0.00 0.00 52.55 49.75 1whj s ASP 96 Cb -0.20 -1.99 0.00 0.00 1.07 0.00 0.00 42.92 41.80 1whj s ASP 96 CO -0.04 -0.35 0.00 -1.20 1.18 0.00 0.00 175.17 174.76 1whj n SER 97 N 3.16 -8.72 -0.69 0.27 7.64 -1.26 -4.95 113.62 109.06 1whj n SER 97 Ca 0.15 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.62 1whj n SER 97 Cb 0.40 -4.44 0.00 0.00 -1.01 0.00 0.00 64.21 59.15 1whj n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whj n GLY 98 N -4.30 1.64 3.63 0.23 0.00 -1.26 -5.01 105.19 100.12 1whj n GLY 98 Ca 0.01 -1.82 -0.46 0.00 0.00 0.00 0.00 46.02 43.75 1whj n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whj n PRO 99 N 0.00 1.70 -1.36 1.61 -0.02 -1.26 -4.68 135.00 130.98 1whj n PRO 99 Ca 0.00 0.60 0.19 0.00 -2.02 0.00 0.00 63.50 62.27 1whj n PRO 99 Cb 0.00 -2.19 -0.05 0.00 -0.02 0.00 0.00 33.50 31.24 1whj n PRO 99 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whj n SER 100 N 2.04 -8.39 -3.09 2.55 7.64 -1.26 -4.88 113.62 108.23 1whj n SER 100 Ca 0.13 1.47 -0.17 0.00 1.01 0.00 0.00 58.87 61.30 1whj n SER 100 Cb 0.29 -4.12 0.13 0.00 -1.01 0.00 0.00 64.21 59.50 1whj n SER 100 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whj n SER 101 N -4.16 -0.58 -0.89 6.43 7.64 -1.26 -4.99 113.62 115.81 1whj n SER 101 Ca 0.01 -1.13 0.12 0.00 1.01 0.00 0.00 58.87 58.89 1whj n SER 101 Cb 0.62 -0.58 0.16 0.00 -1.01 0.00 0.00 64.21 63.40 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64