#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 1.12 0.07 1.61 1.04 -1.26 -5.01 113.70 111.27 1whj s SER 2 Ca 0.00 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.17 1whj s SER 2 Cb 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 66.02 66.02 1whj s SER 2 CO 0.00 0.06 0.00 -0.24 0.98 0.00 0.00 173.24 174.04 1whj n SER 3 N 2.53 -0.51 0.00 7.02 2.88 -1.26 -5.11 113.62 119.17 1whj n SER 3 Ca -0.15 0.13 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 1whj n SER 3 Cb 0.56 0.80 0.00 0.00 -0.75 0.00 0.00 64.21 64.83 1whj n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whj n GLY 4 N -0.77 1.98 3.20 0.46 0.00 -1.26 -5.09 105.19 103.72 1whj n GLY 4 Ca 0.00 -0.46 -0.12 0.00 0.00 0.00 0.00 46.02 45.44 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 -1.20 0.27 -0.46 1.61 1.04 -1.26 -5.12 113.70 108.58 1whj s SER 5 Ca 0.00 -1.36 0.05 0.00 0.48 0.00 0.00 55.95 55.12 1whj s SER 5 Cb 0.00 0.35 0.18 0.00 0.10 0.00 0.00 66.02 66.65 1whj s SER 5 CO 0.00 -0.81 0.52 -1.54 0.98 0.00 0.00 173.24 172.39 1whj n SER 6 N -0.26 -1.78 -3.67 7.02 3.41 -1.26 -5.10 113.62 111.99 1whj n SER 6 Ca 0.01 -2.63 -0.27 0.00 -0.26 0.00 0.00 58.87 55.71 1whj n SER 6 Cb 0.66 0.47 -0.16 0.00 -0.26 0.00 0.00 64.21 64.91 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 0.32 0.57 -0.64 5.00 0.00 -1.26 -5.09 107.32 106.21 1whj s GLY 7 Ca 0.32 -0.62 -0.14 0.00 0.00 0.00 0.00 44.72 44.28 1whj s GLY 7 CO -0.14 1.61 0.58 -2.27 0.00 0.00 0.00 173.10 172.88 1whj s LEU 8 N 1.98 6.29 0.20 0.66 2.96 -1.26 -4.92 118.68 124.58 1whj s LEU 8 Ca 0.02 -2.21 -0.06 0.00 -0.22 0.00 0.00 54.13 51.66 1whj s LEU 8 Cb -0.17 -2.16 0.13 0.00 0.50 0.00 0.00 46.19 44.49 1whj s LEU 8 CO -0.12 -0.70 1.58 1.55 -1.32 0.00 0.00 176.35 177.34 1whj h PRO 9 N 8.31 0.79 -6.26 0.98 0.13 -2.08 -3.42 132.00 130.46 1whj h PRO 9 Ca -0.12 -0.36 -0.57 0.00 -0.87 0.00 0.00 66.00 64.09 1whj h PRO 9 Cb 1.07 -0.02 -0.04 0.00 0.13 0.00 0.00 31.00 32.14 1whj h PRO 9 CO 0.89 0.98 0.98 1.21 -0.23 0.00 0.00 178.00 181.83 1whj s ASN 10 N -6.79 6.72 -0.10 1.44 2.47 -1.26 -4.99 114.94 112.43 1whj s ASN 10 Ca -0.09 1.53 -0.04 0.00 0.42 0.00 0.00 52.86 54.68 1whj s ASN 10 Cb 0.12 -2.54 0.05 0.00 -1.45 0.00 0.00 41.25 37.44 1whj s ASN 10 CO 0.85 -0.99 0.19 -0.44 -3.72 0.00 0.00 177.10 172.99 1whj s SER 11 N 2.79 0.60 -0.28 -4.21 0.01 -1.26 -5.14 113.70 106.21 1whj s SER 11 Ca 0.60 0.41 -0.23 0.00 1.31 0.00 0.00 55.95 58.03 1whj s SER 11 Cb -0.21 0.40 0.12 0.00 0.21 0.00 0.00 66.02 66.54 1whj s SER 11 CO 0.22 -0.24 1.00 -1.81 0.41 0.00 0.00 173.24 172.82 1whj s ASP 12 N 2.29 -0.48 0.35 2.44 1.01 -1.26 -5.19 116.67 115.84 1whj s ASP 12 Ca 0.02 0.90 -0.13 0.00 0.71 0.00 0.00 52.55 54.05 1whj s ASP 12 Cb -0.12 0.96 0.04 0.00 1.01 0.00 0.00 42.92 44.81 1whj s ASP 12 CO -0.07 -0.15 0.69 -1.38 0.21 0.00 0.00 175.17 174.47 1whj s HIS 13 N 0.43 0.31 -0.14 4.23 -3.43 -1.26 -5.19 115.29 110.25 1whj s HIS 13 Ca 0.01 -0.84 -0.29 0.00 -0.80 0.00 0.00 55.06 53.14 1whj s HIS 13 Cb -0.05 0.58 0.09 0.00 -1.43 0.00 0.00 32.58 31.77 1whj s HIS 13 CO -0.08 -1.40 0.82 0.95 -2.00 0.00 0.00 174.74 173.03 1whj s THR 14 N -2.79 0.00 0.12 -5.38 -4.23 -1.26 -5.03 115.64 97.07 1whj s THR 14 Ca 0.19 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.70 1whj s THR 14 Cb -0.04 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.80 1whj s THR 14 CO 0.13 0.00 0.00 0.41 -0.54 0.00 0.00 174.62 174.62 1whj n THR 15 N 1.24 0.09 -2.03 3.99 -1.04 -1.26 -4.93 114.28 110.34 1whj n THR 15 Ca -0.15 0.03 0.04 0.00 -2.04 0.00 0.00 64.05 61.93 1whj n THR 15 Cb 0.57 -0.67 0.12 0.00 -1.82 0.00 0.00 70.33 68.52 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 -2.99 1.49 -0.01 8.00 7.64 -1.26 -4.69 113.62 121.79 1whj n SER 16 Ca 0.00 -3.03 -0.02 0.00 1.01 0.00 0.00 58.87 56.83 1whj n SER 16 Cb 0.05 -0.42 -0.01 0.00 -1.01 0.00 0.00 64.21 62.81 1whj n SER 16 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1whj n ARG 17 N -0.39 0.41 0.08 1.43 1.74 -1.26 -4.53 116.66 114.14 1whj n ARG 17 Ca 0.14 0.02 -0.12 0.00 -0.77 0.00 0.00 57.85 57.12 1whj n ARG 17 Cb 0.90 -1.06 -0.06 0.00 -1.02 0.00 0.00 32.46 31.22 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1whj h ALA 18 N 0.01 0.35 -0.10 7.54 0.00 -1.93 -2.99 119.26 122.15 1whj h ALA 18 Ca -0.07 -0.78 -0.08 0.00 0.00 0.00 0.00 54.91 53.98 1whj h ALA 18 Cb 1.11 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1whj h ALA 18 CO -0.01 0.94 -0.30 0.52 0.00 0.00 0.00 179.25 180.40 1whj h MET 19 N 0.12 0.18 0.00 0.00 2.86 -1.84 0.13 114.93 116.38 1whj h MET 19 Ca -0.07 -0.07 -0.17 0.00 -2.06 0.00 0.00 59.70 57.33 1whj h MET 19 Cb 1.67 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 33.29 1whj h MET 19 CO 0.16 0.47 -0.82 -0.07 1.06 0.00 0.00 176.91 177.71 1whj h LEU 20 N 0.16 0.00 0.03 1.22 3.38 -1.79 -0.39 115.31 117.93 1whj h LEU 20 Ca 0.02 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.74 1whj h LEU 20 Cb 0.62 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.34 1whj h LEU 20 CO 0.04 0.82 -1.35 0.71 0.09 0.00 0.00 178.44 178.76 1whj h THR 21 N 0.00 1.31 0.00 0.22 1.35 -1.32 -1.71 112.91 112.77 1whj h THR 21 Ca -0.01 -3.05 -0.03 0.00 -0.55 0.00 0.00 66.41 62.77 1whj h THR 21 Cb 1.49 2.69 -0.00 0.00 -1.73 0.00 0.00 68.15 70.60 1whj h THR 21 CO 0.11 0.79 -0.20 -1.28 -0.25 0.00 0.00 175.52 174.68 1whj h SER 22 N 0.02 0.00 0.39 5.36 0.87 -0.79 -3.35 113.55 116.04 1whj h SER 22 Ca -0.15 -0.54 -0.10 0.00 -1.23 0.00 0.00 61.79 59.77 1whj h SER 22 Cb 1.90 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.85 1whj h SER 22 CO 0.12 0.88 -0.45 -0.07 -0.53 0.00 0.00 176.83 176.78 1whj h LEU 23 N -1.00 0.09 -0.01 2.23 3.38 -1.24 -3.47 115.31 115.29 1whj h LEU 23 Ca -0.04 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.89 1whj h LEU 23 Cb 0.68 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1whj h LEU 23 CO -0.03 0.54 0.00 0.61 0.09 0.00 0.00 178.44 179.65 1whj n GLY 24 N -0.17 1.18 3.88 0.83 0.00 -0.80 -4.96 105.19 105.15 1whj n GLY 24 Ca -0.02 -0.45 -0.36 0.00 0.00 0.00 0.00 46.02 45.20 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 -0.01 4.39 0.31 0.99 1.43 -0.71 -5.01 118.68 120.07 1whj s LEU 25 Ca 0.00 0.52 -0.02 0.00 -1.03 0.00 0.00 54.13 53.61 1whj s LEU 25 Cb 0.00 -2.35 -0.01 0.00 0.03 0.00 0.00 46.19 43.86 1whj s LEU 25 CO 0.00 0.34 0.39 -0.75 0.23 0.00 0.00 176.35 176.56 1whj s LYS 26 N -1.35 1.74 -0.05 1.70 2.20 -1.26 -4.60 119.74 118.12 1whj s LYS 26 Ca 0.21 -1.73 -0.30 0.00 -0.36 0.00 0.00 55.97 53.79 1whj s LYS 26 Cb -0.13 0.40 -0.05 0.00 -1.51 0.00 0.00 37.83 36.54 1whj s LYS 26 CO 0.10 -0.69 1.58 -0.51 -0.36 0.00 0.00 175.35 175.47 1whj s LEU 27 N -3.23 4.31 0.00 5.43 1.43 -1.26 -2.43 118.68 122.93 1whj s LEU 27 Ca 0.33 2.19 0.00 0.00 -1.03 0.00 0.00 54.13 55.61 1whj s LEU 27 Cb 0.01 -3.54 0.00 0.00 0.03 0.00 0.00 46.19 42.69 1whj s LEU 27 CO 0.19 -0.88 0.00 0.61 0.23 0.00 0.00 176.35 176.50 1whj n GLY 28 N 4.00 2.22 3.54 -3.19 0.00 0.06 -5.03 105.19 106.80 1whj n GLY 28 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 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 0.05 1.51 -0.06 1.61 1.01 -1.02 -4.49 116.67 115.29 1whj s ASP 29 Ca 0.00 1.62 -0.16 0.00 0.71 0.00 0.00 52.55 54.72 1whj s ASP 29 Cb 0.00 -2.32 -0.05 0.00 1.01 0.00 0.00 42.92 41.56 1whj s ASP 29 CO 0.00 -3.88 0.42 -0.13 0.21 0.00 0.00 175.17 171.79 1whj s ARG 30 N -4.55 4.13 0.42 8.23 1.81 -1.26 -0.14 118.95 127.59 1whj s ARG 30 Ca 0.68 0.40 0.04 0.00 -1.72 0.00 0.00 55.73 55.12 1whj s ARG 30 Cb -0.24 -3.33 -0.02 0.00 -0.45 0.00 0.00 34.95 30.92 1whj s ARG 30 CO 0.63 0.44 0.15 0.14 -0.68 0.00 0.00 175.30 175.97 1whj s VAL 31 N -0.26 0.51 -0.14 3.52 -7.23 -0.47 -2.34 120.40 113.99 1whj s VAL 31 Ca 0.24 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.33 1whj s VAL 31 Cb -0.16 -2.29 0.06 0.00 0.56 0.00 0.00 36.38 34.55 1whj s VAL 31 CO 0.11 0.00 0.34 0.54 -0.31 0.00 0.00 175.10 175.78 1whj s VAL 32 N -3.18 -0.07 -0.60 1.32 0.11 -0.13 -2.59 120.40 115.26 1whj s VAL 32 Ca 0.22 0.13 -0.28 0.00 -2.93 0.00 0.00 61.98 59.12 1whj s VAL 32 Cb 0.01 -0.52 0.02 0.00 -1.53 0.00 0.00 36.38 34.37 1whj s VAL 32 CO 0.15 0.05 1.30 -0.63 -3.33 0.00 0.00 175.10 172.64 1whj s ILE 33 N 1.45 3.87 -1.76 7.04 1.01 0.71 -1.88 121.20 131.65 1whj s ILE 33 Ca -0.09 0.73 -0.00 0.00 0.00 0.00 0.00 60.65 61.29 1whj s ILE 33 Cb -0.09 -4.64 0.00 0.00 0.01 0.00 0.00 42.46 37.73 1whj s ILE 33 CO -0.11 -1.36 0.01 0.00 0.00 0.00 0.00 174.94 173.48 1whj n ALA 34 N 9.07 -0.63 -2.78 9.38 0.00 0.97 -1.63 120.51 134.88 1whj n ALA 34 Ca 0.09 0.17 -0.22 0.00 0.00 0.00 0.00 53.44 53.48 1whj n ALA 34 Cb 0.49 -2.21 0.02 0.00 0.00 0.00 0.00 19.45 17.75 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 -1.02 -0.51 1.52 0.00 0.00 -1.24 -4.83 105.19 99.11 1whj n GLY 35 Ca -0.24 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1whj n GLY 35 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1whj n GLN 36 N -3.63 0.00 -2.84 1.61 7.27 -0.65 -5.06 117.38 114.09 1whj n GLN 36 Ca -0.16 0.00 -0.41 0.00 0.07 0.00 0.00 57.00 56.49 1whj n GLN 36 Cb 0.65 -0.11 -0.04 0.00 2.41 0.00 0.00 30.24 33.15 1whj n GLN 36 CO 0.00 0.00 0.00 0.15 0.07 0.00 0.00 177.06 177.28 1whj s LYS 37 N -1.46 4.43 -0.05 3.69 1.02 -1.12 -4.87 119.74 121.38 1whj s LYS 37 Ca 0.00 1.17 -0.12 0.00 0.02 0.00 0.00 55.97 57.04 1whj s LYS 37 Cb 0.00 -3.51 -0.05 0.00 -0.52 0.00 0.00 37.83 33.75 1whj s LYS 37 CO 0.00 -0.16 0.30 0.08 -0.92 0.00 0.00 175.35 174.66 1whj s VAL 38 N 1.49 5.22 -0.14 3.17 1.01 -1.26 -0.20 120.40 129.68 1whj s VAL 38 Ca 0.44 0.59 -0.31 0.00 0.00 0.00 0.00 61.98 62.70 1whj s VAL 38 Cb -0.18 -3.59 0.13 0.00 0.00 0.00 0.00 36.38 32.74 1whj s VAL 38 CO 0.19 0.59 1.06 -0.83 0.00 0.00 0.00 175.10 176.11 1whj s GLY 39 N -1.00 -0.28 -0.08 4.51 0.00 -1.07 -3.56 107.32 105.84 1whj s GLY 39 Ca 0.20 1.77 -0.27 0.00 0.00 0.00 0.00 44.72 46.42 1whj s GLY 39 CO 0.09 0.75 0.90 -1.59 0.00 0.00 0.00 173.10 173.25 1whj s THR 40 N -1.91 4.88 0.13 0.90 2.01 0.01 -1.36 115.64 120.31 1whj s THR 40 Ca 0.04 1.83 -0.31 0.00 0.31 0.00 0.00 61.69 63.56 1whj s THR 40 Cb -0.01 -4.22 -0.10 0.00 0.01 0.00 0.00 72.50 68.19 1whj s THR 40 CO -0.04 0.10 1.63 -0.22 -0.69 0.00 0.00 174.62 175.41 1whj s LEU 41 N 1.52 4.37 0.03 4.42 2.96 0.80 -1.05 118.68 131.74 1whj s LEU 41 Ca 0.45 2.60 -0.00 0.00 -0.22 0.00 0.00 54.13 56.96 1whj s LEU 41 Cb -0.19 -3.58 -0.00 0.00 0.50 0.00 0.00 46.19 42.92 1whj s LEU 41 CO 0.19 -0.87 -0.00 0.54 -1.32 0.00 0.00 176.35 174.89 1whj n ARG 42 N 4.68 0.00 -4.39 1.98 5.12 -0.34 -0.76 116.66 122.95 1whj n ARG 42 Ca 0.15 0.00 -0.26 0.00 -1.93 0.00 0.00 57.85 55.81 1whj n ARG 42 Cb 0.39 -0.50 -0.12 0.00 -1.16 0.00 0.00 32.46 31.07 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 -2.00 2.17 -0.17 -1.55 2.19 -0.74 -4.74 117.98 113.14 1whj s PHE 43 Ca -0.00 -0.39 -0.08 0.00 0.33 0.00 0.00 56.93 56.80 1whj s PHE 43 Cb 0.00 -1.10 0.07 0.00 -1.31 0.00 0.00 43.02 40.68 1whj s PHE 43 CO 0.00 0.42 0.39 0.00 1.83 0.00 0.00 175.22 177.86 1whj n GLY 45 N 4.85 0.13 3.71 0.00 0.00 -0.08 -5.00 105.19 108.80 1whj n GLY 45 Ca -0.15 -1.24 -0.36 0.00 0.00 0.00 0.00 46.02 44.27 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 -3.78 5.37 0.81 2.61 -4.23 -1.26 -0.42 115.64 114.75 1whj s THR 46 Ca 0.00 0.28 -0.08 0.00 -1.18 0.00 0.00 61.69 60.71 1whj s THR 46 Cb 0.00 -3.52 0.18 0.00 1.34 0.00 0.00 72.50 70.50 1whj s THR 46 CO 0.00 0.40 1.11 0.35 -0.54 0.00 0.00 174.62 175.94 1whj n THR 47 N 3.71 0.00 -0.08 3.99 -2.24 -1.26 -4.98 114.28 113.42 1whj n THR 47 Ca -0.15 -1.18 -0.09 0.00 -2.27 0.00 0.00 64.05 60.36 1whj n THR 47 Cb 0.52 -1.25 -0.10 0.00 -2.10 0.00 0.00 70.33 67.39 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 -3.23 1.27 -0.04 -0.78 -0.58 -1.26 -4.60 120.64 111.43 1whj n GLU 48 Ca 0.16 0.03 -0.15 0.00 -0.42 0.00 0.00 57.16 56.78 1whj n GLU 48 Cb 0.55 -1.37 -0.09 0.00 -0.57 0.00 0.00 31.44 29.97 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 0.52 -3.73 -0.32 -0.00 -1.96 -3.44 116.94 108.00 1whj h PHE 49 Ca -0.39 -0.21 -0.68 0.00 -0.00 0.00 0.00 57.97 56.68 1whj h PHE 49 Cb 1.80 -0.09 -0.19 0.00 -0.00 0.00 0.00 35.95 37.47 1whj h PHE 49 CO 0.01 0.94 -0.71 0.00 -0.00 0.00 0.00 178.31 178.54 1whj s ALA 50 N -3.79 2.92 0.02 12.09 0.00 -1.26 -5.11 121.76 126.63 1whj s ALA 50 Ca -0.14 -0.95 -0.22 0.00 0.00 0.00 0.00 51.96 50.65 1whj s ALA 50 Cb 0.04 -1.13 -0.06 0.00 0.00 0.00 0.00 23.12 21.98 1whj s ALA 50 CO 0.78 0.58 0.65 -1.54 0.00 0.00 0.00 175.76 176.24 1whj s SER 51 N -0.99 7.07 0.00 0.00 1.04 -1.26 -4.13 113.70 115.43 1whj s SER 51 Ca 0.14 1.27 0.00 0.00 0.48 0.00 0.00 55.95 57.84 1whj s SER 51 Cb -0.11 -2.40 0.00 0.00 0.10 0.00 0.00 66.02 63.61 1whj s SER 51 CO 0.03 0.09 0.00 0.61 0.98 0.00 0.00 173.24 174.95 1whj n GLY 52 N 2.35 0.24 3.84 7.32 0.00 -1.26 -5.03 105.19 112.65 1whj n GLY 52 Ca -0.06 -2.18 -0.36 0.00 0.00 0.00 0.00 46.02 43.43 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 0.00 3.97 0.21 1.61 -1.52 -1.26 -4.17 119.66 118.50 1whj s GLN 53 Ca 0.00 0.47 -0.19 0.00 -1.95 0.00 0.00 55.36 53.69 1whj s GLN 53 Cb 0.00 -3.02 0.03 0.00 -0.22 0.00 0.00 33.01 29.80 1whj s GLN 53 CO 0.00 0.54 0.58 -1.58 -0.25 0.00 0.00 175.29 174.58 1whj s TRP 54 N -1.36 -0.20 -0.23 0.91 0.52 0.44 -3.74 118.94 115.28 1whj s TRP 54 Ca 0.34 -0.15 -0.09 0.00 0.02 0.00 0.00 56.10 56.22 1whj s TRP 54 Cb -0.16 0.49 0.09 0.00 -1.15 0.00 0.00 33.47 32.75 1whj s TRP 54 CO 0.18 -0.98 0.52 0.00 0.02 0.00 0.00 176.95 176.69 1whj s ALA 55 N -3.87 -1.48 -0.53 0.98 0.00 -0.37 -0.90 121.76 115.60 1whj s ALA 55 Ca 0.08 1.87 -0.28 0.00 0.00 0.00 0.00 51.96 53.63 1whj s ALA 55 Cb -0.02 -1.39 0.00 0.00 0.00 0.00 0.00 23.12 21.72 1whj s ALA 55 CO -0.02 -0.66 1.54 0.20 0.00 0.00 0.00 175.76 176.82 1whj s GLY 56 N 2.32 0.78 -0.04 0.00 0.00 -0.51 -3.14 107.32 106.74 1whj s GLY 56 Ca -0.05 -0.52 -0.00 0.00 0.00 0.00 0.00 44.72 44.15 1whj s GLY 56 CO -0.15 2.96 0.01 -0.42 0.00 0.00 0.00 173.10 175.49 1whj s ILE 57 N 6.63 4.25 -0.46 0.90 1.01 0.10 -1.19 121.20 132.43 1whj s ILE 57 Ca 0.59 -0.44 -0.11 0.00 0.00 0.00 0.00 60.65 60.69 1whj s ILE 57 Cb -0.13 -2.85 0.10 0.00 0.01 0.00 0.00 42.46 39.60 1whj s ILE 57 CO 0.26 0.47 0.35 -0.70 0.00 0.00 0.00 174.94 175.32 1whj s GLU 58 N -1.28 2.65 0.67 2.79 -6.30 -0.21 -0.74 118.70 116.28 1whj s GLU 58 Ca 0.17 -1.61 -0.16 0.00 -2.50 0.00 0.00 54.97 50.87 1whj s GLU 58 Cb -0.11 -3.96 0.01 0.00 0.00 0.00 0.00 34.13 30.07 1whj s GLU 58 CO 0.07 -1.12 1.17 -0.51 0.02 0.00 0.00 175.26 174.89 1whj s LEU 59 N 1.45 3.43 0.12 2.70 1.43 -1.11 -0.81 118.68 125.89 1whj s LEU 59 Ca 0.04 2.23 0.01 0.00 -1.03 0.00 0.00 54.13 55.39 1whj s LEU 59 Cb -0.26 -4.58 -0.16 0.00 0.03 0.00 0.00 46.19 41.23 1whj s LEU 59 CO 0.02 -1.88 1.27 0.44 0.23 0.00 0.00 176.35 176.42 1whj h ASP 60 N 0.10 0.25 -2.75 2.29 5.19 -1.89 -3.46 116.42 116.15 1whj h ASP 60 Ca -0.48 -0.24 -0.58 0.00 -0.62 0.00 0.00 57.03 55.11 1whj h ASP 60 Cb 1.28 -0.08 -0.07 0.00 0.18 0.00 0.00 39.33 40.64 1whj h ASP 60 CO 0.52 1.13 -0.56 -1.61 -3.12 0.00 0.00 179.24 175.60 1whj s GLU 61 N -2.88 2.94 -1.14 3.56 2.02 -1.26 -5.01 118.70 116.93 1whj s GLU 61 Ca -0.02 -0.83 -0.25 0.00 0.02 0.00 0.00 54.97 53.89 1whj s GLU 61 Cb 0.09 -2.68 -0.16 0.00 0.10 0.00 0.00 34.13 31.48 1whj s GLU 61 CO 0.85 0.50 2.03 -0.35 0.02 0.00 0.00 175.26 178.30 1whj n PRO 62 N -0.27 0.84 -1.58 0.39 -0.04 -1.26 -4.43 135.00 128.66 1whj n PRO 62 Ca -0.08 -2.09 0.03 0.00 -0.04 0.00 0.00 63.50 61.32 1whj n PRO 62 Cb 0.54 -3.85 0.02 0.00 -0.04 0.00 0.00 33.50 30.17 1whj n PRO 62 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1whj n GLU 63 N 8.20 0.13 -4.36 0.54 1.02 -1.26 -4.98 120.64 119.93 1whj n GLU 63 Ca 0.43 -2.06 -0.32 0.00 -0.02 0.00 0.00 57.16 55.19 1whj n GLU 63 Cb 0.47 -0.09 -0.10 0.00 -0.02 0.00 0.00 31.44 31.70 1whj n GLU 63 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1whj s GLY 64 N -2.08 1.80 -0.48 0.62 0.00 -1.25 -4.94 107.32 100.99 1whj s GLY 64 Ca 0.32 -1.04 0.03 0.00 0.00 0.00 0.00 44.72 44.04 1whj s GLY 64 CO -0.15 -0.92 1.92 0.28 0.00 0.00 0.00 173.10 174.22 1whj n LYS 65 N 1.34 2.30 -3.59 2.90 5.02 -1.22 -3.93 118.16 120.97 1whj n LYS 65 Ca -0.15 -3.06 -0.10 0.00 -2.02 0.00 0.00 58.31 52.98 1whj n LYS 65 Cb 0.52 -2.18 -0.02 0.00 -0.02 0.00 0.00 35.03 33.33 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 -1.43 -0.43 -0.27 4.39 0.01 -0.68 -5.00 114.94 111.53 1whj s ASN 66 Ca 0.58 -0.25 0.09 0.00 -0.71 0.00 0.00 52.86 52.57 1whj s ASN 66 Cb 0.48 0.62 0.45 0.00 0.41 0.00 0.00 41.25 43.22 1whj s ASN 66 CO 0.09 -1.08 1.19 -0.46 -1.51 0.00 0.00 177.10 175.33 1whj n ASN 67 N -0.39 4.06 0.00 -1.22 0.23 -1.26 -2.53 115.26 114.15 1whj n ASN 67 Ca -0.13 -3.67 0.00 0.00 -0.53 0.00 0.00 54.58 50.26 1whj n ASN 67 Cb 0.63 -0.38 0.00 0.00 -2.08 0.00 0.00 39.78 37.95 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 -0.77 3.06 3.28 4.83 0.00 -1.26 -4.23 105.19 110.10 1whj n GLY 68 Ca 0.37 -0.73 -0.27 0.00 0.00 0.00 0.00 46.02 45.38 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 0.16 2.70 -0.54 1.61 1.04 -1.26 -2.59 113.70 114.82 1whj s SER 69 Ca 0.00 -0.54 -0.16 0.00 0.48 0.00 0.00 55.95 55.73 1whj s SER 69 Cb 0.00 -0.23 0.13 0.00 0.10 0.00 0.00 66.02 66.02 1whj s SER 69 CO 0.00 0.20 0.50 -0.69 0.98 0.00 0.00 173.24 174.22 1whj s VAL 70 N -0.79 5.17 0.00 5.02 1.01 0.62 -4.92 120.40 126.51 1whj s VAL 70 Ca 0.09 -1.53 0.00 0.00 0.00 0.00 0.00 61.98 60.54 1whj s VAL 70 Cb -0.09 -4.32 0.00 0.00 0.00 0.00 0.00 36.38 31.97 1whj s VAL 70 CO 0.02 -0.87 0.00 0.61 0.00 0.00 0.00 175.10 174.86 1whj n GLY 71 N 5.22 0.51 0.04 4.51 0.00 -1.26 -1.22 105.19 112.99 1whj n GLY 71 Ca -0.13 0.57 -0.01 0.00 0.00 0.00 0.00 46.02 46.45 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 0.00 1.16 -2.67 1.61 1.74 -1.26 -4.97 116.66 112.27 1whj n ARG 72 Ca 0.00 -0.06 -0.41 0.00 -0.77 0.00 0.00 57.85 56.61 1whj n ARG 72 Cb 0.00 -1.36 -0.05 0.00 -1.02 0.00 0.00 32.46 30.04 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 -2.65 4.24 -0.03 1.55 1.01 -0.36 -5.05 120.40 119.11 1whj s VAL 73 Ca -0.06 1.94 0.03 0.00 0.00 0.00 0.00 61.98 63.88 1whj s VAL 73 Cb 0.07 -4.24 -0.03 0.00 0.00 0.00 0.00 36.38 32.18 1whj s VAL 73 CO 0.60 0.34 -0.10 -1.58 0.00 0.00 0.00 175.10 174.35 1whj s GLN 74 N -0.31 2.54 0.00 2.72 2.00 -1.26 -0.27 119.66 125.08 1whj s GLN 74 Ca 0.47 -0.69 0.00 0.00 -2.00 0.00 0.00 55.36 53.13 1whj s GLN 74 Cb -0.26 -2.46 0.00 0.00 0.80 0.00 0.00 33.01 31.09 1whj s GLN 74 CO 0.32 0.62 0.00 0.66 -0.50 0.00 0.00 175.29 176.39 1whj n TYR 75 N 1.93 -0.02 -4.17 1.67 4.02 -1.22 -4.98 117.16 114.40 1whj n TYR 75 Ca -0.17 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.60 1whj n TYR 75 Cb 0.52 0.26 -0.10 0.00 -0.02 0.00 0.00 39.34 40.00 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 -1.01 0.98 -0.23 -0.72 -0.71 -1.07 -4.97 117.98 110.25 1whj s PHE 76 Ca 0.00 -0.74 -0.14 0.00 -1.04 0.00 0.00 56.93 55.01 1whj s PHE 76 Cb 0.00 -0.54 -0.04 0.00 -1.21 0.00 0.00 43.02 41.22 1whj s PHE 76 CO 0.00 -0.05 0.31 0.15 -1.34 0.00 0.00 175.22 174.29 1whj s LYS 77 N -3.15 4.09 0.36 1.99 3.01 -1.26 -4.04 119.74 120.74 1whj s LYS 77 Ca 0.07 -0.00 -0.03 0.00 -1.01 0.00 0.00 55.97 55.00 1whj s LYS 77 Cb -0.00 -3.57 0.01 0.00 -1.01 0.00 0.00 37.83 33.26 1whj s LYS 77 CO -0.02 -0.07 0.52 0.00 0.51 0.00 0.00 175.35 176.29 1whj s ALA 79 N -2.83 3.08 0.34 0.00 0.00 -1.26 -4.64 121.76 116.44 1whj s ALA 79 Ca 0.29 0.65 -0.29 0.00 0.00 0.00 0.00 51.96 52.62 1whj s ALA 79 Cb -0.01 -3.25 -0.12 0.00 0.00 0.00 0.00 23.12 19.74 1whj s ALA 79 CO 0.21 -0.15 1.42 -2.30 0.00 0.00 0.00 175.76 174.94 1whj n PRO 80 N -0.09 2.40 -3.37 0.00 -0.02 -1.26 -3.09 135.00 129.57 1whj n PRO 80 Ca 0.05 0.85 -0.17 0.00 -2.02 0.00 0.00 63.50 62.21 1whj n PRO 80 Cb 0.50 -2.52 0.08 0.00 -0.02 0.00 0.00 33.50 31.54 1whj n PRO 80 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1whj n LYS 81 N 0.93 -4.41 0.00 -0.52 5.02 -1.17 -4.87 118.16 113.14 1whj n LYS 81 Ca 0.05 0.83 0.00 0.00 -2.02 0.00 0.00 58.31 57.17 1whj n LYS 81 Cb 0.37 -5.77 0.00 0.00 -0.02 0.00 0.00 35.03 29.61 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 -3.74 -1.07 -2.50 2.13 4.01 -1.10 -3.99 117.16 110.91 1whj n TYR 82 Ca -0.19 0.00 -0.39 0.00 -0.16 0.00 0.00 57.90 57.16 1whj n TYR 82 Cb 0.65 0.35 -0.04 0.00 -0.31 0.00 0.00 39.34 39.98 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 -2.76 2.97 0.06 2.72 0.00 -1.05 -2.74 107.32 106.52 1whj s GLY 83 Ca 0.00 0.83 -0.05 0.00 0.00 0.00 0.00 44.72 45.51 1whj s GLY 83 CO 0.00 1.38 0.08 -1.50 0.00 0.00 0.00 173.10 173.06 1whj s ILE 84 N -1.31 0.16 -0.14 0.90 2.07 0.08 -1.69 121.20 121.27 1whj s ILE 84 Ca 0.49 -1.35 0.01 0.00 -1.41 0.00 0.00 60.65 58.38 1whj s ILE 84 Cb -0.29 -1.22 -0.00 0.00 0.13 0.00 0.00 42.46 41.08 1whj s ILE 84 CO 0.37 -0.75 -0.16 -0.36 -1.91 0.00 0.00 174.94 172.13 1whj s PHE 85 N -3.39 2.75 0.07 3.50 0.08 -1.26 -0.72 117.98 119.01 1whj s PHE 85 Ca 0.02 -0.95 0.01 0.00 0.12 0.00 0.00 56.93 56.13 1whj s PHE 85 Cb 0.03 -1.85 -0.04 0.00 -0.57 0.00 0.00 43.02 40.60 1whj s PHE 85 CO -0.08 -0.40 -0.06 0.00 -0.10 0.00 0.00 175.22 174.57 1whj s ALA 86 N 0.62 0.75 0.03 5.36 0.00 -1.19 -4.92 121.76 122.42 1whj s ALA 86 Ca -0.09 -1.14 -0.30 0.00 0.00 0.00 0.00 51.96 50.43 1whj s ALA 86 Cb -0.16 0.15 -0.09 0.00 0.00 0.00 0.00 23.12 23.02 1whj s ALA 86 CO 0.03 -0.21 1.97 -2.30 0.00 0.00 0.00 175.76 175.26 1whj n PRO 87 N 0.43 2.85 -0.25 0.00 -0.02 -1.26 -1.24 135.00 135.52 1whj n PRO 87 Ca -0.16 1.04 0.05 0.00 -2.02 0.00 0.00 63.50 62.42 1whj n PRO 87 Cb 0.59 -3.00 0.18 0.00 -0.02 0.00 0.00 33.50 31.25 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 10.56 -0.06 -2.28 2.45 5.85 -1.79 1.58 115.31 131.62 1whj h LEU 88 Ca -0.50 0.15 0.04 0.00 0.84 0.00 0.00 57.88 58.42 1whj h LEU 88 Cb 1.24 0.22 -0.01 0.00 0.37 0.00 0.00 40.66 42.49 1whj h LEU 88 CO 0.94 -0.07 0.20 -1.28 -0.34 0.00 0.00 178.44 177.90 1whj h SER 89 N 0.23 0.00 0.33 1.25 0.87 -1.89 0.57 113.55 114.91 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 -0.54 0.00 -0.98 0.29 -0.53 0.00 0.00 176.83 175.07 1whj n LYS 90 N -3.59 0.20 -3.53 2.24 5.02 0.51 -4.85 118.16 114.16 1whj n LYS 90 Ca 0.01 -0.01 -0.38 0.00 -2.02 0.00 0.00 58.31 55.90 1whj n LYS 90 Cb 0.31 -1.56 -0.10 0.00 -0.02 0.00 0.00 35.03 33.66 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 5.27 0.51 -0.18 1.01 0.20 -0.02 121.20 124.85 1whj s ILE 91 Ca 0.05 0.31 0.03 0.00 0.00 0.00 0.00 60.65 61.04 1whj s ILE 91 Cb 0.15 -3.58 -0.00 0.00 0.01 0.00 0.00 42.46 39.04 1whj s ILE 91 CO 0.80 0.23 0.14 -0.55 0.00 0.00 0.00 174.94 175.57 1whj s SER 92 N 1.63 4.30 0.27 3.58 0.15 -0.79 -4.86 113.70 117.99 1whj s SER 92 Ca 0.10 -1.48 -0.30 0.00 0.70 0.00 0.00 55.95 54.97 1whj s SER 92 Cb -0.16 0.39 -0.09 0.00 -1.71 0.00 0.00 66.02 64.45 1whj s SER 92 CO 0.10 -0.90 1.07 -0.75 1.20 0.00 0.00 173.24 173.96 1whj s LYS 93 N -4.00 4.68 0.02 5.44 2.20 -1.26 -0.95 119.74 125.87 1whj s LYS 93 Ca 0.18 1.74 -0.20 0.00 -0.36 0.00 0.00 55.97 57.33 1whj s LYS 93 Cb 0.01 -3.20 -0.06 0.00 -1.51 0.00 0.00 37.83 33.07 1whj s LYS 93 CO 0.10 0.27 0.58 -1.17 -0.36 0.00 0.00 175.35 174.78 1whj s LEU 94 N -1.40 4.46 -0.20 5.43 2.96 -0.99 -4.73 118.68 124.22 1whj s LEU 94 Ca 0.44 1.19 -0.04 0.00 -0.22 0.00 0.00 54.13 55.49 1whj s LEU 94 Cb -0.31 -2.90 0.10 0.00 0.50 0.00 0.00 46.19 43.58 1whj s LEU 94 CO 0.39 0.17 0.32 -0.75 -1.32 0.00 0.00 176.35 175.16 1whj s LYS 95 N -0.52 0.26 0.00 1.98 2.20 -1.26 -4.89 119.74 117.50 1whj s LYS 95 Ca 0.30 0.62 0.00 0.00 -0.36 0.00 0.00 55.97 56.53 1whj s LYS 95 Cb -0.19 -0.35 0.00 0.00 -1.51 0.00 0.00 37.83 35.79 1whj s LYS 95 CO 0.18 -0.47 0.00 -3.47 -0.36 0.00 0.00 175.35 171.22 1whj n ASP 96 N 5.36 0.00 -3.67 1.43 -0.08 -1.26 -5.11 116.55 113.21 1whj n ASP 96 Ca -0.06 0.00 -0.22 0.00 -1.51 0.00 0.00 54.79 53.00 1whj n ASP 96 Cb 0.50 0.02 -0.18 0.00 2.34 0.00 0.00 41.12 43.80 1whj n ASP 96 CO 0.00 0.00 0.00 -0.44 0.12 0.00 0.00 177.20 176.88 1whj s SER 97 N -1.15 1.54 0.74 1.67 0.01 -1.26 -5.15 113.70 110.10 1whj s SER 97 Ca 0.00 -0.13 -0.13 0.00 1.31 0.00 0.00 55.95 57.00 1whj s SER 97 Cb 0.00 -0.22 0.04 0.00 0.21 0.00 0.00 66.02 66.05 1whj s SER 97 CO 0.00 -0.27 1.13 -0.83 0.41 0.00 0.00 173.24 173.69 1whj s GLY 98 N 2.13 2.02 0.09 3.44 0.00 -1.26 -4.96 107.32 108.78 1whj s GLY 98 Ca 0.04 0.56 -0.31 0.00 0.00 0.00 0.00 44.72 45.01 1whj s GLY 98 CO -0.05 0.93 1.37 2.56 0.00 0.00 0.00 173.10 177.91 1whj s PRO 99 N -4.32 4.33 0.26 2.90 0.04 -1.26 -5.01 135.00 131.93 1whj s PRO 99 Ca 0.67 2.02 0.04 0.00 0.04 0.00 0.00 61.00 63.77 1whj s PRO 99 Cb -0.22 -3.31 -0.02 0.00 0.04 0.00 0.00 34.50 30.99 1whj s PRO 99 CO 0.48 -0.43 0.26 0.43 0.04 0.00 0.00 177.00 177.78 1whj n SER 100 N 4.17 -0.68 -4.20 6.66 7.64 -1.26 -5.12 113.62 120.83 1whj n SER 100 Ca 0.11 -2.63 -0.41 0.00 1.01 0.00 0.00 58.87 56.95 1whj n SER 100 Cb 0.43 1.46 -0.07 0.00 -1.01 0.00 0.00 64.21 65.02 1whj n SER 100 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whj s SER 101 N -2.77 5.82 0.00 6.43 0.15 -1.26 -5.32 113.70 116.76 1whj s SER 101 Ca 0.29 -2.49 0.00 0.00 0.70 0.00 0.00 55.95 54.44 1whj s SER 101 Cb 0.01 -2.01 0.00 0.00 -1.71 0.00 0.00 66.02 62.31 1whj s SER 101 CO 0.20 -0.54 0.00 0.61 1.20 0.00 0.00 173.24 174.72