#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 3.68 -4.56 1.61 7.64 -1.26 -4.96 113.62 115.78 1whj n SER 2 Ca 0.00 -3.75 -0.30 0.00 1.01 0.00 0.00 58.87 55.84 1whj n SER 2 Cb 0.00 -0.71 -0.04 0.00 -1.01 0.00 0.00 64.21 62.45 1whj n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whj s SER 3 N -2.23 4.96 0.00 6.43 0.01 -1.26 -3.57 113.70 118.04 1whj s SER 3 Ca 0.51 -0.08 0.00 0.00 1.31 0.00 0.00 55.95 57.69 1whj s SER 3 Cb 0.44 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 64.13 1whj s SER 3 CO 0.03 -2.78 0.00 0.61 0.41 0.00 0.00 173.24 171.51 1whj n GLY 4 N 6.38 -0.35 3.03 3.44 0.00 -1.26 -5.14 105.19 111.28 1whj n GLY 4 Ca 0.34 0.09 -0.12 0.00 0.00 0.00 0.00 46.02 46.33 1whj n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whj s SER 5 N 0.00 -0.05 -0.16 1.61 0.01 -1.23 -5.15 113.70 108.73 1whj s SER 5 Ca 0.00 0.04 0.01 0.00 1.31 0.00 0.00 55.95 57.31 1whj s SER 5 Cb 0.00 0.22 0.02 0.00 0.21 0.00 0.00 66.02 66.47 1whj s SER 5 CO 0.00 -0.16 -0.16 -0.55 0.41 0.00 0.00 173.24 172.78 1whj s SER 6 N -0.50 2.85 0.00 2.44 0.15 -1.26 -5.01 113.70 112.38 1whj s SER 6 Ca -0.06 -0.55 0.00 0.00 0.70 0.00 0.00 55.95 56.04 1whj s SER 6 Cb -0.04 -1.30 0.00 0.00 -1.71 0.00 0.00 66.02 62.98 1whj s SER 6 CO 0.00 -0.03 0.00 0.61 1.20 0.00 0.00 173.24 175.02 1whj n GLY 7 N 4.70 1.34 1.48 9.45 0.00 -1.26 -5.03 105.19 115.87 1whj n GLY 7 Ca -0.19 0.00 0.07 0.00 0.00 0.00 0.00 46.02 45.90 1whj n GLY 7 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1whj n LEU 8 N 0.00 -1.39 0.13 0.99 4.77 -1.26 -4.64 117.00 115.60 1whj n LEU 8 Ca 0.00 2.62 -0.01 0.00 -0.03 0.00 0.00 56.01 58.58 1whj n LEU 8 Cb 0.00 -3.00 0.21 0.00 -2.33 0.00 0.00 43.42 38.30 1whj n LEU 8 CO 0.00 -1.29 0.57 1.55 -1.33 0.00 0.00 177.39 176.89 1whj h PRO 9 N -0.43 0.10 -5.10 3.23 0.13 -2.04 -3.42 132.00 124.45 1whj h PRO 9 Ca -0.08 -0.06 -0.63 0.00 -0.87 0.00 0.00 66.00 64.37 1whj h PRO 9 Cb 1.10 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.07 1whj h PRO 9 CO 0.03 0.60 -0.54 1.21 -0.23 0.00 0.00 178.00 179.06 1whj s ASN 10 N -6.88 5.80 0.00 1.44 3.84 -1.26 -4.90 114.94 112.97 1whj s ASN 10 Ca -0.03 0.04 0.00 0.00 0.21 0.00 0.00 52.86 53.08 1whj s ASN 10 Cb 0.13 -2.03 0.00 0.00 -0.55 0.00 0.00 41.25 38.80 1whj s ASN 10 CO 0.76 0.07 0.00 -1.20 -2.79 0.00 0.00 177.10 173.94 1whj n SER 11 N 4.24 0.11 0.10 -4.21 7.64 -1.26 -4.95 113.62 115.28 1whj n SER 11 Ca -0.16 0.00 -0.05 0.00 1.01 0.00 0.00 58.87 59.68 1whj n SER 11 Cb 0.52 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.70 1whj n SER 11 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 1whj h ASP 12 N 0.00 -0.31 -3.30 6.43 3.32 -1.98 -3.41 116.42 117.17 1whj h ASP 12 Ca 0.00 0.02 -0.56 0.00 0.02 0.00 0.00 57.03 56.51 1whj h ASP 12 Cb 0.08 0.09 -0.04 0.00 0.22 0.00 0.00 39.33 39.67 1whj h ASP 12 CO 0.00 -0.18 0.45 -2.28 -1.72 0.00 0.00 179.24 175.51 1whj s HIS 13 N -3.71 3.52 -0.08 4.55 2.46 -1.26 -5.04 115.29 115.73 1whj s HIS 13 Ca -0.05 1.50 0.04 0.00 0.47 0.00 0.00 55.06 57.02 1whj s HIS 13 Cb 0.01 -3.10 0.00 0.00 -0.13 0.00 0.00 32.58 29.36 1whj s HIS 13 CO 0.15 -0.17 -0.21 0.95 -2.47 0.00 0.00 174.74 172.99 1whj s THR 14 N 1.79 1.76 -0.22 0.89 -4.23 -1.26 -4.98 115.64 109.38 1whj s THR 14 Ca 0.45 -0.86 -0.03 0.00 -1.18 0.00 0.00 61.69 60.07 1whj s THR 14 Cb -0.18 -1.53 -0.13 0.00 1.34 0.00 0.00 72.50 72.00 1whj s THR 14 CO 0.18 0.49 -0.23 0.35 -0.54 0.00 0.00 174.62 174.87 1whj n THR 15 N 3.42 1.26 -1.23 3.99 -2.24 -1.26 -4.01 114.28 114.22 1whj n THR 15 Ca -0.19 -0.42 -0.07 0.00 -2.27 0.00 0.00 64.05 61.09 1whj n THR 15 Cb 0.53 -1.47 0.23 0.00 -2.10 0.00 0.00 70.33 67.52 1whj n THR 15 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1whj n SER 16 N -3.46 3.59 0.00 3.42 3.41 -1.26 -4.46 113.62 114.86 1whj n SER 16 Ca -0.41 -3.48 0.00 0.00 -0.26 0.00 0.00 58.87 54.72 1whj n SER 16 Cb 0.88 -0.70 0.00 0.00 -0.26 0.00 0.00 64.21 64.13 1whj n SER 16 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1whj n ARG 17 N -0.79 0.08 -0.96 4.33 1.74 -1.26 -4.82 116.66 114.97 1whj n ARG 17 Ca 0.40 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 57.27 1whj n ARG 17 Cb 1.26 -0.64 0.09 0.00 -1.02 0.00 0.00 32.46 32.14 1whj n ARG 17 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1whj n ALA 18 N -1.72 5.13 0.00 7.54 0.00 -1.26 -3.91 120.51 126.30 1whj n ALA 18 Ca 0.00 -2.20 0.00 0.00 0.00 0.00 0.00 53.44 51.24 1whj n ALA 18 Cb 0.14 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.17 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 -0.40 0.00 0.11 0.00 2.81 -1.26 -4.62 117.12 113.76 1whj n MET 19 Ca 0.42 0.00 -0.04 0.00 -1.81 0.00 0.00 57.70 56.28 1whj n MET 19 Cb 0.96 -0.54 0.08 0.00 -0.71 0.00 0.00 33.22 33.00 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 0.04 -0.15 4.03 3.38 -1.87 -2.95 115.31 117.79 1whj h LEU 20 Ca 0.00 -0.03 -0.10 0.00 0.09 0.00 0.00 57.88 57.85 1whj h LEU 20 Cb 0.61 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.35 1whj h LEU 20 CO 0.00 0.76 -0.29 0.74 0.09 0.00 0.00 178.44 179.75 1whj h THR 21 N 0.02 1.36 -0.05 0.22 2.02 -1.84 0.89 112.91 115.52 1whj h THR 21 Ca -0.01 -1.54 0.00 0.00 0.77 0.00 0.00 66.41 65.63 1whj h THR 21 Cb 1.31 1.98 -0.01 0.00 -1.74 0.00 0.00 68.15 69.70 1whj h THR 21 CO 0.10 0.46 0.02 -1.28 0.37 0.00 0.00 175.52 175.19 1whj h SER 22 N 0.08 0.03 0.97 4.18 0.87 -1.81 -2.87 113.55 114.99 1whj h SER 22 Ca 0.01 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.38 1whj h SER 22 Cb 0.88 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.81 1whj h SER 22 CO 0.06 0.02 -0.91 -0.07 -0.53 0.00 0.00 176.83 175.41 1whj h LEU 23 N 0.05 0.00 -2.54 2.23 3.38 -1.58 -3.49 115.31 113.36 1whj h LEU 23 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1whj h LEU 23 Cb 0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1whj h LEU 23 CO -0.02 0.91 0.00 0.61 0.09 0.00 0.00 178.44 180.03 1whj n GLY 24 N 1.18 0.73 3.25 0.83 0.00 0.29 -5.04 105.19 106.42 1whj n GLY 24 Ca -0.00 -0.36 -0.22 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.54 2.27 0.00 0.99 1.43 -0.02 -5.02 118.68 115.79 1whj s LEU 25 Ca 0.00 -0.64 -0.01 0.00 -1.03 0.00 0.00 54.13 52.45 1whj s LEU 25 Cb 0.00 -0.78 0.00 0.00 0.03 0.00 0.00 46.19 45.44 1whj s LEU 25 CO 0.00 0.03 0.46 1.17 0.23 0.00 0.00 176.35 178.24 1whj n LYS 26 N 1.25 0.66 -1.86 1.70 4.81 -1.26 -4.71 118.16 118.76 1whj n LYS 26 Ca -0.20 -2.81 -0.43 0.00 -0.87 0.00 0.00 58.31 54.01 1whj n LYS 26 Cb 0.54 2.65 -0.03 0.00 0.02 0.00 0.00 35.03 38.21 1whj n LYS 26 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1whj s LEU 27 N 0.00 3.72 0.00 3.14 1.43 -1.26 -3.17 118.68 122.54 1whj s LEU 27 Ca 0.30 1.77 0.00 0.00 -1.03 0.00 0.00 54.13 55.17 1whj s LEU 27 Cb -0.01 -3.52 0.00 0.00 0.03 0.00 0.00 46.19 42.69 1whj s LEU 27 CO 0.21 -1.58 0.00 0.61 0.23 0.00 0.00 176.35 175.83 1whj n GLY 28 N 5.20 1.99 3.39 -3.19 0.00 -1.00 -5.04 105.19 106.55 1whj n GLY 28 Ca 0.24 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 0.51 0.00 0.00 0.00 173.32 173.83 1whj s ASP 29 N -2.00 2.33 -0.41 1.61 1.47 -1.19 -4.96 116.67 113.53 1whj s ASP 29 Ca 0.00 -1.22 -0.18 0.00 1.18 0.00 0.00 52.55 52.33 1whj s ASP 29 Cb 0.00 -0.09 0.01 0.00 -0.34 0.00 0.00 42.92 42.51 1whj s ASP 29 CO 0.00 -0.44 0.49 -0.13 0.68 0.00 0.00 175.17 175.77 1whj s ARG 30 N -3.80 3.27 0.45 2.11 1.81 -1.26 0.10 118.95 121.63 1whj s ARG 30 Ca 0.30 -0.53 0.07 0.00 -1.72 0.00 0.00 55.73 53.85 1whj s ARG 30 Cb 0.05 -3.92 -0.01 0.00 -0.45 0.00 0.00 34.95 30.62 1whj s ARG 30 CO 0.11 -0.82 0.37 0.14 -0.68 0.00 0.00 175.30 174.42 1whj s VAL 31 N 2.33 2.38 -0.02 3.52 -7.23 -0.66 -1.98 120.40 118.74 1whj s VAL 31 Ca 0.16 -1.41 0.03 0.00 -1.81 0.00 0.00 61.98 58.95 1whj s VAL 31 Cb -0.16 -2.79 -0.00 0.00 0.56 0.00 0.00 36.38 33.99 1whj s VAL 31 CO 0.15 0.00 -0.11 0.54 -0.31 0.00 0.00 175.10 175.36 1whj s VAL 32 N -2.56 0.93 -0.50 1.32 0.11 0.27 -2.08 120.40 117.89 1whj s VAL 32 Ca 0.45 -0.46 -0.22 0.00 -2.93 0.00 0.00 61.98 58.82 1whj s VAL 32 Cb -0.02 -0.81 0.04 0.00 -1.53 0.00 0.00 36.38 34.06 1whj s VAL 32 CO 0.26 0.28 0.78 -0.63 -3.33 0.00 0.00 175.10 172.46 1whj s ILE 33 N 0.03 4.64 -1.77 7.04 1.01 0.74 -1.14 121.20 131.75 1whj s ILE 33 Ca -0.01 0.08 0.00 0.00 0.00 0.00 0.00 60.65 60.72 1whj s ILE 33 Cb -0.08 -4.38 0.00 0.00 0.01 0.00 0.00 42.46 38.01 1whj s ILE 33 CO 0.00 -0.87 0.00 0.00 0.00 0.00 0.00 174.94 174.07 1whj n ALA 34 N 6.78 -0.57 -3.62 9.38 0.00 0.15 -2.10 120.51 130.53 1whj n ALA 34 Ca -0.01 0.19 -0.22 0.00 0.00 0.00 0.00 53.44 53.40 1whj n ALA 34 Cb 0.47 -2.07 0.06 0.00 0.00 0.00 0.00 19.45 17.92 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 -0.86 -0.42 1.49 0.00 0.00 -1.26 -4.83 105.19 99.32 1whj n GLY 35 Ca -0.23 0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 -4.51 0.00 -3.69 1.61 7.27 -0.89 -5.09 117.38 112.08 1whj n GLN 36 Ca -0.15 0.00 -0.36 0.00 0.07 0.00 0.00 57.00 56.56 1whj n GLN 36 Cb 0.62 -0.09 -0.08 0.00 2.41 0.00 0.00 30.24 33.10 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 -1.75 4.16 -0.20 3.69 1.02 -1.11 -4.93 119.74 120.62 1whj s LYS 37 Ca 0.00 -0.20 -0.08 0.00 0.02 0.00 0.00 55.97 55.71 1whj s LYS 37 Cb 0.00 -3.46 -0.04 0.00 -0.52 0.00 0.00 37.83 33.81 1whj s LYS 37 CO 0.00 0.22 0.09 0.08 -0.92 0.00 0.00 175.35 174.81 1whj s VAL 38 N 0.59 4.87 0.32 3.17 1.01 -1.26 -0.18 120.40 128.91 1whj s VAL 38 Ca 0.09 0.00 -0.10 0.00 0.00 0.00 0.00 61.98 61.97 1whj s VAL 38 Cb -0.12 -3.22 0.01 0.00 0.00 0.00 0.00 36.38 33.05 1whj s VAL 38 CO 0.01 0.42 0.56 -0.83 0.00 0.00 0.00 175.10 175.26 1whj s GLY 39 N 0.65 0.81 -0.25 4.51 0.00 -0.88 -4.32 107.32 107.84 1whj s GLY 39 Ca 0.04 -1.05 -0.14 0.00 0.00 0.00 0.00 44.72 43.57 1whj s GLY 39 CO 0.01 -0.66 0.33 -1.59 0.00 0.00 0.00 173.10 171.20 1whj s THR 40 N -3.28 5.22 -0.02 0.90 2.01 -1.04 -1.65 115.64 117.78 1whj s THR 40 Ca 0.23 0.51 -0.30 0.00 0.31 0.00 0.00 61.69 62.45 1whj s THR 40 Cb -0.02 -3.66 -0.07 0.00 0.01 0.00 0.00 72.50 68.76 1whj s THR 40 CO 0.14 0.22 1.73 -0.22 -0.69 0.00 0.00 174.62 175.80 1whj s LEU 41 N 1.65 4.35 -0.05 4.42 2.96 0.29 -1.23 118.68 131.08 1whj s LEU 41 Ca 0.14 2.36 0.01 0.00 -0.22 0.00 0.00 54.13 56.43 1whj s LEU 41 Cb -0.15 -3.53 -0.04 0.00 0.50 0.00 0.00 46.19 42.97 1whj s LEU 41 CO 0.09 -0.96 -0.03 0.54 -1.32 0.00 0.00 176.35 174.67 1whj n ARG 42 N 7.13 0.97 -4.18 1.98 5.12 0.22 -2.37 116.66 125.53 1whj n ARG 42 Ca 0.18 0.02 -0.11 0.00 -1.93 0.00 0.00 57.85 56.01 1whj n ARG 42 Cb 0.42 -1.10 -0.10 0.00 -1.16 0.00 0.00 32.46 30.52 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 0.92 -0.28 -1.55 5.36 -0.09 -4.84 117.98 115.41 1whj s PHE 43 Ca -0.05 -0.89 -0.19 0.00 -0.96 0.00 0.00 56.93 54.84 1whj s PHE 43 Cb 0.02 -0.53 0.08 0.00 -0.34 0.00 0.00 43.02 42.25 1whj s PHE 43 CO 0.13 -0.13 0.70 0.00 -1.46 0.00 0.00 175.22 174.46 1whj n GLY 45 N 3.76 0.29 3.00 0.00 0.00 0.28 -4.98 105.19 107.54 1whj n GLY 45 Ca -0.18 -0.65 -0.22 0.00 0.00 0.00 0.00 46.02 44.96 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 0.00 0.93 0.78 2.61 -4.23 -1.25 0.80 115.64 115.28 1whj s THR 46 Ca 0.00 -0.39 -0.13 0.00 -1.18 0.00 0.00 61.69 60.00 1whj s THR 46 Cb 0.00 -0.85 0.18 0.00 1.34 0.00 0.00 72.50 73.16 1whj s THR 46 CO 0.00 0.30 1.06 0.35 -0.54 0.00 0.00 174.62 175.79 1whj n THR 47 N 3.67 0.00 -0.06 3.99 -2.24 -1.26 -4.91 114.28 113.47 1whj n THR 47 Ca -0.22 -0.82 -0.06 0.00 -2.27 0.00 0.00 64.05 60.67 1whj n THR 47 Cb 0.52 -1.56 -0.09 0.00 -2.10 0.00 0.00 70.33 67.10 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 -3.24 1.84 -0.02 -0.78 -0.58 -1.26 -4.64 120.64 111.96 1whj n GLU 48 Ca 0.14 0.01 -0.15 0.00 -0.42 0.00 0.00 57.16 56.73 1whj n GLU 48 Cb 0.47 -1.30 -0.11 0.00 -0.57 0.00 0.00 31.44 29.93 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 0.35 -3.06 -0.32 -0.00 -1.96 -3.45 116.94 108.51 1whj h PHE 49 Ca -0.32 -0.18 -0.64 0.00 -0.00 0.00 0.00 57.97 56.83 1whj h PHE 49 Cb 1.69 -0.05 -0.08 0.00 -0.00 0.00 0.00 35.95 37.51 1whj h PHE 49 CO 0.00 0.95 -0.56 0.00 -0.00 0.00 0.00 178.31 178.70 1whj s ALA 50 N -3.34 3.69 -0.07 12.09 0.00 -1.26 -5.10 121.76 127.78 1whj s ALA 50 Ca -0.15 -0.89 -0.16 0.00 0.00 0.00 0.00 51.96 50.75 1whj s ALA 50 Cb 0.02 -1.62 -0.05 0.00 0.00 0.00 0.00 23.12 21.47 1whj s ALA 50 CO 0.76 0.74 0.43 0.45 0.00 0.00 0.00 175.76 178.14 1whj s SER 51 N -2.07 6.72 0.00 0.00 0.15 -1.26 -4.33 113.70 112.91 1whj s SER 51 Ca 0.27 0.86 0.00 0.00 0.70 0.00 0.00 55.95 57.78 1whj s SER 51 Cb -0.12 -2.26 0.00 0.00 -1.71 0.00 0.00 66.02 61.93 1whj s SER 51 CO 0.19 0.16 0.00 0.61 1.20 0.00 0.00 173.24 175.40 1whj n GLY 52 N 2.61 -0.07 3.71 9.45 0.00 -1.26 -5.01 105.19 114.61 1whj n GLY 52 Ca -0.11 -2.27 -0.42 0.00 0.00 0.00 0.00 46.02 43.22 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 -0.19 4.52 0.09 1.61 1.11 -1.26 -4.20 119.66 121.35 1whj s GLN 53 Ca 0.00 1.49 -0.04 0.00 0.01 0.00 0.00 55.36 56.82 1whj s GLN 53 Cb 0.00 -3.45 -0.03 0.00 -1.01 0.00 0.00 33.01 28.53 1whj s GLN 53 CO 0.00 -0.12 0.09 -1.58 0.01 0.00 0.00 175.29 173.69 1whj s TRP 54 N 1.12 0.50 0.27 0.91 0.52 0.24 -3.48 118.94 119.01 1whj s TRP 54 Ca 0.53 -0.95 -0.02 0.00 0.02 0.00 0.00 56.10 55.68 1whj s TRP 54 Cb -0.22 -0.29 -0.02 0.00 -1.15 0.00 0.00 33.47 31.79 1whj s TRP 54 CO 0.27 -0.50 0.31 0.00 0.02 0.00 0.00 176.95 177.05 1whj s ALA 55 N -3.94 0.89 -0.18 0.98 0.00 -0.90 -0.55 121.76 118.06 1whj s ALA 55 Ca 0.12 -1.55 0.01 0.00 0.00 0.00 0.00 51.96 50.54 1whj s ALA 55 Cb 0.06 1.28 0.03 0.00 0.00 0.00 0.00 23.12 24.50 1whj s ALA 55 CO -0.06 -0.71 -0.12 0.20 0.00 0.00 0.00 175.76 175.07 1whj s GLY 56 N -3.18 1.24 0.02 0.00 0.00 0.19 -3.14 107.32 102.44 1whj s GLY 56 Ca 0.34 -1.12 0.07 0.00 0.00 0.00 0.00 44.72 44.01 1whj s GLY 56 CO 0.16 0.60 -0.21 -0.42 0.00 0.00 0.00 173.10 173.23 1whj s ILE 57 N 1.41 1.71 -0.45 0.90 1.01 -0.84 0.70 121.20 125.64 1whj s ILE 57 Ca 0.01 -1.09 -0.09 0.00 0.00 0.00 0.00 60.65 59.48 1whj s ILE 57 Cb -0.15 -1.45 0.10 0.00 0.01 0.00 0.00 42.46 40.97 1whj s ILE 57 CO -0.09 0.34 0.31 -0.70 0.00 0.00 0.00 174.94 174.80 1whj s GLU 58 N -0.88 2.55 0.44 2.79 -6.30 -0.36 -2.03 118.70 114.91 1whj s GLU 58 Ca 0.08 -1.63 -0.25 0.00 -2.50 0.00 0.00 54.97 50.67 1whj s GLU 58 Cb -0.09 -3.88 -0.08 0.00 0.00 0.00 0.00 34.13 30.08 1whj s GLU 58 CO 0.01 -1.09 1.39 -0.51 0.02 0.00 0.00 175.26 175.08 1whj s LEU 59 N 1.40 4.14 0.30 2.70 1.43 -1.17 -2.50 118.68 124.98 1whj s LEU 59 Ca 0.04 2.84 0.08 0.00 -1.03 0.00 0.00 54.13 56.07 1whj s LEU 59 Cb -0.25 -3.93 0.47 0.00 0.03 0.00 0.00 46.19 42.52 1whj s LEU 59 CO 0.01 -1.09 1.70 -0.78 0.23 0.00 0.00 176.35 176.42 1whj h ASP 60 N 2.42 0.18 -3.26 2.29 3.58 -1.92 -3.44 116.42 116.27 1whj h ASP 60 Ca -0.50 -0.08 -0.65 0.00 0.42 0.00 0.00 57.03 56.22 1whj h ASP 60 Cb 1.26 -0.05 -0.17 0.00 1.72 0.00 0.00 39.33 42.09 1whj h ASP 60 CO 0.61 0.60 -0.78 -1.61 -2.88 0.00 0.00 179.24 175.18 1whj s GLU 61 N -4.07 1.76 -0.71 0.28 2.02 -1.26 -5.04 118.70 111.68 1whj s GLU 61 Ca -0.04 -1.36 -0.27 0.00 0.02 0.00 0.00 54.97 53.33 1whj s GLU 61 Cb 0.13 -2.01 -0.14 0.00 0.10 0.00 0.00 34.13 32.21 1whj s GLU 61 CO 0.76 0.43 2.50 -2.30 0.02 0.00 0.00 175.26 176.67 1whj n PRO 62 N 0.31 0.60 -1.23 0.39 -0.02 -1.26 -4.59 135.00 129.20 1whj n PRO 62 Ca -0.13 -0.08 -0.04 0.00 -2.02 0.00 0.00 63.50 61.24 1whj n PRO 62 Cb 0.55 -2.71 -0.04 0.00 -0.02 0.00 0.00 33.50 31.29 1whj n PRO 62 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1whj n GLU 63 N 8.65 0.10 -4.31 -0.52 -0.58 -1.22 -5.02 120.64 117.73 1whj n GLU 63 Ca 0.49 -1.28 -0.17 0.00 -0.42 0.00 0.00 57.16 55.78 1whj n GLU 63 Cb 0.35 0.35 -0.10 0.00 -0.57 0.00 0.00 31.44 31.47 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 -1.28 1.32 -0.24 0.62 0.00 -1.23 -4.92 107.32 101.58 1whj s GLY 64 Ca 0.09 -1.61 0.10 0.00 0.00 0.00 0.00 44.72 43.29 1whj s GLY 64 CO -0.05 -1.69 1.30 0.28 0.00 0.00 0.00 173.10 172.94 1whj n LYS 65 N -0.32 1.82 -4.10 2.90 5.02 -1.18 -3.87 118.16 118.42 1whj n LYS 65 Ca -0.09 -3.34 -0.12 0.00 -2.02 0.00 0.00 58.31 52.74 1whj n LYS 65 Cb 0.61 -1.73 -0.07 0.00 -0.02 0.00 0.00 35.03 33.82 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 -3.06 0.36 -0.17 4.39 0.01 -0.78 -4.96 114.94 110.73 1whj s ASN 66 Ca 0.41 -1.27 0.14 0.00 -0.71 0.00 0.00 52.86 51.44 1whj s ASN 66 Cb 0.39 0.54 0.43 0.00 0.41 0.00 0.00 41.25 43.01 1whj s ASN 66 CO -0.04 -1.08 1.20 -0.46 -1.51 0.00 0.00 177.10 175.21 1whj n ASN 67 N -0.69 1.79 0.00 -1.22 0.23 -1.26 -2.57 115.26 111.54 1whj n ASN 67 Ca 0.01 -3.43 0.00 0.00 -0.53 0.00 0.00 54.58 50.63 1whj n ASN 67 Cb 0.63 -0.46 0.00 0.00 -2.08 0.00 0.00 39.78 37.87 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 -0.72 3.01 3.58 4.83 0.00 -1.26 -4.07 105.19 110.57 1whj n GLY 68 Ca 0.18 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.93 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 0.50 3.29 -0.27 1.61 1.04 -1.25 -1.41 113.70 117.21 1whj s SER 69 Ca 0.00 -1.50 -0.04 0.00 0.48 0.00 0.00 55.95 54.89 1whj s SER 69 Cb 0.00 0.09 0.09 0.00 0.10 0.00 0.00 66.02 66.30 1whj s SER 69 CO 0.00 -0.69 0.12 -0.69 0.98 0.00 0.00 173.24 172.96 1whj s VAL 70 N -3.02 0.00 0.00 5.02 1.01 -0.34 -4.94 120.40 118.14 1whj s VAL 70 Ca 0.26 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.55 1whj s VAL 70 Cb 0.06 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.49 1whj s VAL 70 CO 0.13 -0.64 0.00 0.61 0.00 0.00 0.00 175.10 175.20 1whj n GLY 71 N 5.22 1.15 0.05 4.51 0.00 -1.26 -2.33 105.19 112.54 1whj n GLY 71 Ca -0.06 0.30 -0.05 0.00 0.00 0.00 0.00 46.02 46.21 1whj n GLY 71 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1whj n ARG 72 N 0.00 2.27 -2.51 1.61 0.63 -1.26 -4.99 116.66 112.41 1whj n ARG 72 Ca 0.00 -0.00 -0.41 0.00 -0.92 0.00 0.00 57.85 56.52 1whj n ARG 72 Cb 0.00 -1.27 -0.04 0.00 0.45 0.00 0.00 32.46 31.60 1whj n ARG 72 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 1whj s VAL 73 N -2.25 3.76 -0.07 5.15 1.01 -0.98 -5.04 120.40 121.97 1whj s VAL 73 Ca -0.05 1.60 0.02 0.00 0.00 0.00 0.00 61.98 63.55 1whj s VAL 73 Cb 0.03 -4.02 -0.03 0.00 0.00 0.00 0.00 36.38 32.36 1whj s VAL 73 CO 0.43 0.32 -0.11 -1.58 0.00 0.00 0.00 175.10 174.16 1whj s GLN 74 N -0.74 2.75 0.02 2.72 2.00 -1.26 -1.19 119.66 123.96 1whj s GLN 74 Ca 0.47 -0.63 -0.00 0.00 -2.00 0.00 0.00 55.36 53.21 1whj s GLN 74 Cb -0.30 -2.52 -0.00 0.00 0.80 0.00 0.00 33.01 30.99 1whj s GLN 74 CO 0.37 0.58 -0.00 0.66 -0.50 0.00 0.00 175.29 176.39 1whj n TYR 75 N 2.46 0.00 -4.26 1.67 4.02 -1.17 -5.00 117.16 114.88 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 0.53 -0.00 -0.10 0.00 -0.02 0.00 0.00 39.34 39.74 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 -1.22 1.32 -0.09 -0.72 -0.71 -0.50 -4.89 117.98 111.18 1whj s PHE 76 Ca -0.00 -1.23 -0.03 0.00 -1.04 0.00 0.00 56.93 54.63 1whj s PHE 76 Cb 0.00 -0.73 -0.03 0.00 -1.21 0.00 0.00 43.02 41.05 1whj s PHE 76 CO 0.00 -0.43 0.03 0.15 -1.34 0.00 0.00 175.22 173.63 1whj s LYS 77 N -4.06 3.09 -0.01 1.99 3.01 -1.26 -3.88 119.74 118.62 1whj s LYS 77 Ca 0.35 -0.34 -0.30 0.00 -1.01 0.00 0.00 55.97 54.67 1whj s LYS 77 Cb 0.07 -2.88 0.12 0.00 -1.01 0.00 0.00 37.83 34.13 1whj s LYS 77 CO 0.11 0.72 1.27 0.00 0.51 0.00 0.00 175.35 177.96 1whj s ALA 79 N -2.43 2.79 0.52 0.00 0.00 -1.26 -4.61 121.76 116.78 1whj s ALA 79 Ca 0.15 0.15 -0.22 0.00 0.00 0.00 0.00 51.96 52.04 1whj s ALA 79 Cb 0.04 -3.17 -0.06 0.00 0.00 0.00 0.00 23.12 19.94 1whj s ALA 79 CO -0.03 -0.94 1.36 -2.14 0.00 0.00 0.00 175.76 174.00 1whj s PRO 80 N -4.72 3.28 -1.27 0.00 0.02 -1.26 -3.20 135.00 127.85 1whj s PRO 80 Ca 0.59 2.23 -0.04 0.00 0.02 0.00 0.00 61.00 63.81 1whj s PRO 80 Cb -0.14 -2.34 0.00 0.00 0.02 0.00 0.00 34.50 32.05 1whj s PRO 80 CO 0.48 -1.08 1.07 1.63 -0.33 0.00 0.00 177.00 178.77 1whj n LYS 81 N -0.84 -7.14 0.00 5.54 5.02 -1.06 -4.85 118.16 114.83 1whj n LYS 81 Ca 0.09 0.84 0.00 0.00 -2.02 0.00 0.00 58.31 57.22 1whj n LYS 81 Cb 0.45 -5.86 0.00 0.00 -0.02 0.00 0.00 35.03 29.59 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 -4.49 -0.40 -2.18 2.13 4.01 -1.16 -3.42 117.16 111.65 1whj n TYR 82 Ca -0.17 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.17 1whj n TYR 82 Cb 0.62 0.38 -0.02 0.00 -0.31 0.00 0.00 39.34 40.01 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 -3.93 2.98 -0.09 2.72 0.00 -1.12 -3.04 107.32 104.85 1whj s GLY 83 Ca 0.00 1.16 -0.19 0.00 0.00 0.00 0.00 44.72 45.70 1whj s GLY 83 CO 0.00 1.77 0.45 -1.50 0.00 0.00 0.00 173.10 173.82 1whj s ILE 84 N -1.21 0.02 -0.09 0.90 2.07 -0.86 -1.88 121.20 120.17 1whj s ILE 84 Ca 0.51 -0.19 -0.01 0.00 -1.41 0.00 0.00 60.65 59.55 1whj s ILE 84 Cb -0.37 -0.71 -0.03 0.00 0.13 0.00 0.00 42.46 41.48 1whj s ILE 84 CO 0.48 -0.10 -0.01 -0.36 -1.91 0.00 0.00 174.94 173.04 1whj s PHE 85 N -0.65 3.11 0.00 3.50 0.40 -1.26 -1.98 117.98 121.11 1whj s PHE 85 Ca -0.07 0.13 -0.05 0.00 -0.60 0.00 0.00 56.93 56.34 1whj s PHE 85 Cb -0.03 -1.79 -0.00 0.00 0.51 0.00 0.00 43.02 41.71 1whj s PHE 85 CO 0.04 0.41 0.08 0.00 0.70 0.00 0.00 175.22 176.45 1whj s ALA 86 N -0.79 -0.19 -0.13 5.36 0.00 -1.19 -4.93 121.76 119.90 1whj s ALA 86 Ca 0.12 -0.23 -0.33 0.00 0.00 0.00 0.00 51.96 51.51 1whj s ALA 86 Cb -0.11 0.10 -0.11 0.00 0.00 0.00 0.00 23.12 22.99 1whj s ALA 86 CO 0.02 -0.18 1.96 -2.30 0.00 0.00 0.00 175.76 175.27 1whj n PRO 87 N 1.64 2.06 -0.25 0.00 -0.02 -1.26 -2.11 135.00 135.05 1whj n PRO 87 Ca -0.22 0.72 0.05 0.00 -2.02 0.00 0.00 63.50 62.03 1whj n PRO 87 Cb 0.56 -2.71 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 10.34 -0.14 -2.20 2.45 5.85 -1.82 1.62 115.31 131.41 1whj h LEU 88 Ca -0.45 0.17 0.06 0.00 0.84 0.00 0.00 57.88 58.49 1whj h LEU 88 Cb 1.27 0.26 -0.01 0.00 0.37 0.00 0.00 40.66 42.55 1whj h LEU 88 CO 0.96 -0.10 0.26 -1.28 -0.34 0.00 0.00 178.44 177.93 1whj h SER 89 N 0.19 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 0.72 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 1whj h SER 89 CO -0.57 0.00 -0.95 0.29 -0.53 0.00 0.00 176.83 175.07 1whj n LYS 90 N -3.62 0.20 -3.93 2.24 5.02 0.53 -4.91 118.16 113.69 1whj n LYS 90 Ca 0.02 -0.01 -0.33 0.00 -2.02 0.00 0.00 58.31 55.98 1whj n LYS 90 Cb 0.38 -1.56 -0.05 0.00 -0.02 0.00 0.00 35.03 33.77 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 5.34 0.36 -0.18 1.01 0.23 0.31 121.20 125.14 1whj s ILE 91 Ca 0.05 -0.24 -0.01 0.00 0.00 0.00 0.00 60.65 60.46 1whj s ILE 91 Cb 0.15 -3.51 0.00 0.00 0.01 0.00 0.00 42.46 39.12 1whj s ILE 91 CO 0.80 0.29 0.48 -1.20 0.00 0.00 0.00 174.94 175.31 1whj n SER 92 N 0.85 -1.33 -4.79 3.58 7.64 -0.29 -4.86 113.62 114.42 1whj n SER 92 Ca -0.10 -3.00 -0.36 0.00 1.01 0.00 0.00 58.87 56.42 1whj n SER 92 Cb 0.52 2.52 -0.06 0.00 -1.01 0.00 0.00 64.21 66.19 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 -2.90 4.43 0.43 1.43 2.20 -1.26 0.94 119.74 125.00 1whj s LYS 93 Ca 0.31 1.34 -0.22 0.00 -0.36 0.00 0.00 55.97 57.04 1whj s LYS 93 Cb -0.01 -2.64 -0.09 0.00 -1.51 0.00 0.00 37.83 33.58 1whj s LYS 93 CO 0.23 0.13 1.02 -1.17 -0.36 0.00 0.00 175.35 175.20 1whj s LEU 94 N -2.38 4.03 0.13 5.43 2.96 -0.84 -4.67 118.68 123.34 1whj s LEU 94 Ca 0.54 1.93 -0.30 0.00 -0.22 0.00 0.00 54.13 56.08 1whj s LEU 94 Cb -0.18 -4.35 -0.07 0.00 0.50 0.00 0.00 46.19 42.09 1whj s LEU 94 CO 0.23 -0.53 1.10 -0.54 -1.32 0.00 0.00 176.35 175.28 1whj s LYS 95 N -2.81 4.56 0.07 1.98 1.02 -1.26 -4.95 119.74 118.35 1whj s LYS 95 Ca 0.61 1.67 0.02 0.00 0.02 0.00 0.00 55.97 58.29 1whj s LYS 95 Cb -0.18 -3.32 -0.25 0.00 -0.52 0.00 0.00 37.83 33.56 1whj s LYS 95 CO 0.22 0.00 1.10 0.38 -0.92 0.00 0.00 175.35 176.13 1whj h ASP 96 N 5.70 0.22 -3.17 2.83 2.03 -2.01 -3.39 116.42 118.65 1whj h ASP 96 Ca -0.43 -0.26 -0.70 0.00 -0.73 0.00 0.00 57.03 54.91 1whj h ASP 96 Cb 1.21 -0.07 -0.36 0.00 -0.83 0.00 0.00 39.33 39.28 1whj h ASP 96 CO 0.75 1.21 -0.11 -1.20 -1.03 0.00 0.00 179.24 178.86 1whj n SER 97 N -3.41 4.23 -4.21 4.15 7.64 -1.26 -5.07 113.62 115.69 1whj n SER 97 Ca -0.08 -3.19 -0.28 0.00 1.01 0.00 0.00 58.87 56.34 1whj n SER 97 Cb 1.00 -1.01 0.17 0.00 -1.01 0.00 0.00 64.21 63.36 1whj n SER 97 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whj s GLY 98 N -0.59 1.79 1.12 0.23 0.00 -1.26 -5.06 107.32 103.55 1whj s GLY 98 Ca 0.29 -1.47 -0.17 0.00 0.00 0.00 0.00 44.72 43.37 1whj s GLY 98 CO -0.11 -0.72 0.33 -1.05 0.00 0.00 0.00 173.10 171.55 1whj n PRO 99 N -3.53 -2.51 -1.21 2.90 -0.02 -1.26 -4.80 135.00 124.57 1whj n PRO 99 Ca 0.16 -0.74 0.16 0.00 -2.02 0.00 0.00 63.50 61.07 1whj n PRO 99 Cb 0.60 -1.62 -0.04 0.00 -0.02 0.00 0.00 33.50 32.42 1whj n PRO 99 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whj n SER 100 N -2.16 -8.12 -0.02 2.55 2.88 -1.26 -4.83 113.62 102.65 1whj n SER 100 Ca 0.05 1.30 -0.03 0.00 -1.33 0.00 0.00 58.87 58.86 1whj n SER 100 Cb 0.47 -3.66 -0.02 0.00 -0.75 0.00 0.00 64.21 60.25 1whj n SER 100 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1whj n SER 101 N -4.03 3.26 0.00 -3.46 7.64 -1.26 -5.16 113.62 110.61 1whj n SER 101 Ca 0.01 -0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.87 1whj n SER 101 Cb 0.55 -0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.67 1whj n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64