#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whw s SER 31 N 0.00 0.30 0.11 1.61 0.15 -1.26 -5.04 113.70 109.56 1whw s SER 31 Ca 0.00 0.04 -0.19 0.00 0.70 0.00 0.00 55.95 56.49 1whw s SER 31 Cb 0.00 -0.10 -0.07 0.00 -1.71 0.00 0.00 66.02 64.14 1whw s SER 31 CO 0.00 -0.15 1.67 0.28 1.20 0.00 0.00 173.24 176.24 1whw h SER 32 N 7.48 0.32 -4.14 5.45 0.02 -2.03 -3.48 113.55 117.17 1whw h SER 32 Ca -0.40 -0.14 0.00 0.00 -0.84 0.00 0.00 61.79 60.41 1whw h SER 32 Cb 1.12 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.58 1whw h SER 32 CO 0.43 0.37 -0.91 0.61 -1.14 0.00 0.00 176.83 176.18 1whw n GLY 33 N -0.80 -4.77 0.74 -3.77 0.00 -1.26 -4.87 105.19 90.47 1whw n GLY 33 Ca -0.03 -0.61 0.03 0.00 0.00 0.00 0.00 46.02 45.41 1whw n GLY 33 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whw n SER 34 N -0.42 2.31 -3.29 1.61 3.41 -1.26 -4.92 113.62 111.06 1whw n SER 34 Ca 0.00 -3.63 -0.05 0.00 -0.26 0.00 0.00 58.87 54.93 1whw n SER 34 Cb 0.00 -0.55 -0.06 0.00 -0.26 0.00 0.00 64.21 63.34 1whw n SER 34 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1whw s SER 35 N -2.79 -0.30 0.00 4.04 0.01 -1.26 -5.04 113.70 108.35 1whw s SER 35 Ca 0.40 0.45 0.00 0.00 1.31 0.00 0.00 55.95 58.11 1whw s SER 35 Cb 0.36 1.47 0.00 0.00 0.21 0.00 0.00 66.02 68.06 1whw s SER 35 CO -0.01 -0.29 0.00 0.61 0.41 0.00 0.00 173.24 173.96 1whw n GLY 36 N 5.39 -1.02 3.59 3.44 0.00 -1.26 -4.87 105.19 110.46 1whw n GLY 36 Ca -0.03 0.36 -0.09 0.00 0.00 0.00 0.00 46.02 46.26 1whw n GLY 36 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whw s SER 37 N -4.00 -0.34 -0.29 1.61 0.15 -1.26 -5.02 113.70 104.55 1whw s SER 37 Ca 0.00 0.43 -0.01 0.00 0.70 0.00 0.00 55.95 57.08 1whw s SER 37 Cb 0.00 0.36 0.22 0.00 -1.71 0.00 0.00 66.02 64.89 1whw s SER 37 CO 0.00 -0.28 1.94 0.61 1.20 0.00 0.00 173.24 176.71 1whw n GLY 38 N 0.96 3.92 3.85 9.45 0.00 -1.26 -4.91 105.19 117.21 1whw n GLY 38 Ca -0.10 -0.98 -0.32 0.00 0.00 0.00 0.00 46.02 44.62 1whw n GLY 38 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1whw s ARG 39 N -1.71 4.01 -0.00 1.61 3.52 -1.26 -1.17 118.95 123.95 1whw s ARG 39 Ca 0.29 0.71 -0.03 0.00 -0.13 0.00 0.00 55.73 56.57 1whw s ARG 39 Cb 0.23 -2.40 -0.00 0.00 -1.56 0.00 0.00 34.95 31.22 1whw s ARG 39 CO 0.00 0.12 0.05 -0.51 -0.81 0.00 0.00 175.30 174.16 1whw s LEU 40 N -3.06 1.86 -0.24 -0.88 1.43 0.03 -4.07 118.68 113.75 1whw s LEU 40 Ca 0.55 -0.17 -0.15 0.00 -1.03 0.00 0.00 54.13 53.32 1whw s LEU 40 Cb -0.10 0.30 -0.04 0.00 0.03 0.00 0.00 46.19 46.38 1whw s LEU 40 CO 0.18 -0.21 0.38 0.12 0.23 0.00 0.00 176.35 177.05 1whw s PHE 41 N -0.85 3.30 0.02 0.29 5.36 -1.00 -2.41 117.98 122.69 1whw s PHE 41 Ca -0.09 0.49 0.08 0.00 -0.96 0.00 0.00 56.93 56.45 1whw s PHE 41 Cb -0.06 -2.55 -0.02 0.00 -0.34 0.00 0.00 43.02 40.05 1whw s PHE 41 CO 0.00 -0.14 -0.24 0.08 -1.46 0.00 0.00 175.22 173.46 1whw s VAL 42 N 1.78 1.89 0.32 3.12 1.01 -0.98 -1.91 120.40 125.63 1whw s VAL 42 Ca 0.17 -1.19 0.04 0.00 0.00 0.00 0.00 61.98 61.00 1whw s VAL 42 Cb -0.15 -1.61 -0.02 0.00 0.00 0.00 0.00 36.38 34.59 1whw s VAL 42 CO 0.09 0.38 0.31 0.00 0.00 0.00 0.00 175.10 175.88 1whw s ARG 43 N -0.96 1.73 -0.65 2.72 1.70 -0.90 -1.38 118.95 121.20 1whw s ARG 43 Ca 0.10 -1.91 -0.01 0.00 -0.47 0.00 0.00 55.73 53.44 1whw s ARG 43 Cb -0.09 0.35 -0.01 0.00 -0.57 0.00 0.00 34.95 34.62 1whw s ARG 43 CO 0.01 -0.65 0.55 -1.71 -1.08 0.00 0.00 175.30 172.42 1whw n ASN 44 N -1.36 -2.95 -4.61 -2.89 5.15 -0.20 -2.71 115.26 105.68 1whw n ASN 44 Ca 0.05 -0.37 -0.38 0.00 -0.60 0.00 0.00 54.58 53.28 1whw n ASN 44 Cb 0.63 -3.16 -0.10 0.00 -0.53 0.00 0.00 39.78 36.62 1whw n ASN 44 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1whw s LEU 45 N -4.44 4.05 0.09 1.20 2.01 -1.19 -4.34 118.68 116.06 1whw s LEU 45 Ca 0.09 0.20 -0.31 0.00 0.01 0.00 0.00 54.13 54.13 1whw s LEU 45 Cb -0.01 -2.31 -0.08 0.00 0.01 0.00 0.00 46.19 43.80 1whw s LEU 45 CO 0.42 -0.11 1.51 -0.55 1.01 0.00 0.00 176.35 178.63 1whw s SER 46 N 1.56 6.71 0.41 2.29 0.15 -1.26 -4.40 113.70 119.15 1whw s SER 46 Ca 0.12 2.40 0.20 0.00 0.70 0.00 0.00 55.95 59.37 1whw s SER 46 Cb -0.16 -2.58 1.15 0.00 -1.71 0.00 0.00 66.02 62.72 1whw s SER 46 CO 0.09 -0.77 1.77 1.88 1.20 0.00 0.00 173.24 177.41 1whw h TYR 47 N 7.44 0.61 -0.37 3.44 0.05 -1.96 0.53 116.97 126.71 1whw h TYR 47 Ca -0.42 0.02 0.06 0.00 0.05 0.00 0.00 58.73 58.45 1whw h TYR 47 Cb 1.20 -0.18 -0.02 0.00 1.01 0.00 0.00 36.73 38.75 1whw h TYR 47 CO 0.71 0.04 0.25 1.79 -1.05 0.00 0.00 178.16 179.91 1whw h THR 48 N 0.35 0.93 -3.92 -2.88 1.35 -1.95 -3.42 112.91 103.38 1whw h THR 48 Ca 0.60 -0.08 -0.50 0.00 -0.55 0.00 0.00 66.41 65.88 1whw h THR 48 Cb 1.59 0.68 0.03 0.00 -1.73 0.00 0.00 68.15 68.72 1whw h THR 48 CO -0.28 0.04 0.46 -0.44 -0.25 0.00 0.00 175.52 175.05 1whw s SER 49 N -6.57 6.80 0.21 5.36 0.01 0.19 -5.05 113.70 114.64 1whw s SER 49 Ca -0.06 2.20 0.09 0.00 1.31 0.00 0.00 55.95 59.49 1whw s SER 49 Cb 0.18 -2.61 -0.04 0.00 0.21 0.00 0.00 66.02 63.77 1whw s SER 49 CO 0.72 -0.47 -0.09 -0.44 0.41 0.00 0.00 173.24 173.37 1whw s SER 50 N -1.24 4.22 0.28 2.44 0.01 -1.26 -4.91 113.70 113.22 1whw s SER 50 Ca 0.54 -0.64 -0.03 0.00 1.31 0.00 0.00 55.95 57.13 1whw s SER 50 Cb -0.27 -0.69 0.58 0.00 0.21 0.00 0.00 66.02 65.85 1whw s SER 50 CO 0.35 0.08 1.60 -0.08 0.41 0.00 0.00 173.24 175.59 1whw h GLU 51 N 2.68 0.05 -0.46 12.44 4.81 -1.96 0.36 114.58 132.49 1whw h GLU 51 Ca -0.46 -0.00 0.07 0.00 -0.13 0.00 0.00 59.36 58.84 1whw h GLU 51 Cb 1.22 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.53 1whw h GLU 51 CO 0.55 0.03 0.11 1.49 -0.73 0.00 0.00 179.01 180.46 1whw h GLU 52 N 0.05 0.24 -0.57 1.92 4.81 -2.00 -1.29 114.58 117.75 1whw h GLU 52 Ca 0.51 -0.01 0.10 0.00 -0.13 0.00 0.00 59.36 59.82 1whw h GLU 52 Cb 0.95 -0.05 -0.08 0.00 0.63 0.00 0.00 28.75 30.20 1whw h GLU 52 CO -0.83 0.16 0.14 -0.44 -0.73 0.00 0.00 179.01 177.31 1whw h ASP 53 N 0.25 0.04 -0.29 1.04 5.19 -0.68 -1.76 116.42 120.21 1whw h ASP 53 Ca 0.22 0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.73 1whw h ASP 53 Cb 0.28 0.13 -0.01 0.00 0.18 0.00 0.00 39.33 39.90 1whw h ASP 53 CO -0.28 0.04 0.15 -0.07 -3.12 0.00 0.00 179.24 175.96 1whw h LEU 54 N 0.28 0.37 -0.42 1.55 3.38 -0.91 -1.07 115.31 118.48 1whw h LEU 54 Ca 0.29 -0.10 0.09 0.00 0.09 0.00 0.00 57.88 58.25 1whw h LEU 54 Cb 0.41 -0.09 -0.09 0.00 0.09 0.00 0.00 40.66 40.98 1whw h LEU 54 CO -0.36 0.36 -0.24 -0.33 0.09 0.00 0.00 178.44 177.95 1whw h GLU 55 N 0.34 -0.16 0.32 1.13 5.08 -0.42 -1.16 114.58 119.71 1whw h GLU 55 Ca 0.10 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.46 1whw h GLU 55 Cb 0.08 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1whw h GLU 55 CO -0.01 -0.11 -0.15 0.87 -1.00 0.00 0.00 179.01 178.60 1whw h LYS 56 N -0.17 -0.42 -0.52 2.33 6.56 -1.27 0.44 116.57 123.52 1whw h LYS 56 Ca 0.20 0.03 0.05 0.00 -1.06 0.00 0.00 60.65 59.86 1whw h LYS 56 Cb 0.48 0.09 -0.07 0.00 -0.57 0.00 0.00 32.23 32.16 1whw h LYS 56 CO -0.52 -0.17 -0.38 1.25 -2.06 0.00 0.00 179.45 177.58 1whw h LEU 57 N -0.61 -1.35 -0.17 2.94 5.85 -0.69 -0.87 115.31 120.40 1whw h LEU 57 Ca -0.04 0.20 -0.03 0.00 0.84 0.00 0.00 57.88 58.84 1whw h LEU 57 Cb 0.44 0.59 -0.01 0.00 0.37 0.00 0.00 40.66 42.05 1whw h LEU 57 CO 0.07 -0.19 -0.01 -0.26 -0.34 0.00 0.00 178.44 177.72 1whw h PHE 58 N -0.09 0.33 -0.95 1.25 0.04 -1.27 -3.05 116.94 113.21 1whw h PHE 58 Ca 0.09 -0.06 0.39 0.00 2.80 0.00 0.00 57.97 61.18 1whw h PHE 58 Cb 0.31 -0.09 -0.17 0.00 2.20 0.00 0.00 35.95 38.20 1whw h PHE 58 CO -0.89 0.53 0.47 0.45 -0.60 0.00 0.00 178.31 178.27 1whw n SER 59 N -4.72 0.30 -0.27 2.17 2.88 0.15 0.82 113.62 114.95 1whw n SER 59 Ca -0.05 1.58 0.08 0.00 -1.33 0.00 0.00 58.87 59.15 1whw n SER 59 Cb 0.23 -0.75 0.20 0.00 -0.75 0.00 0.00 64.21 63.14 1whw n SER 59 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1whw h ALA 60 N 1.90 0.96 -0.35 -1.46 0.00 -1.07 0.40 119.26 119.65 1whw h ALA 60 Ca 0.79 0.23 -0.07 0.00 0.00 0.00 0.00 54.91 55.86 1whw h ALA 60 Cb 2.06 0.37 -0.02 0.00 0.00 0.00 0.00 17.79 20.20 1whw h ALA 60 CO -0.74 -0.43 -0.08 1.88 0.00 0.00 0.00 179.25 179.88 1whw h TYR 61 N 0.16 0.62 0.00 0.00 0.05 0.23 -3.48 116.97 114.55 1whw h TYR 61 Ca 0.46 -0.09 0.00 0.00 0.05 0.00 0.00 58.73 59.15 1whw h TYR 61 Cb 0.85 -0.17 0.00 0.00 1.01 0.00 0.00 36.73 38.42 1whw h TYR 61 CO -0.36 0.65 0.00 0.41 -1.05 0.00 0.00 178.16 177.81 1whw n GLY 62 N -0.67 -1.00 3.69 3.88 0.00 0.14 -4.95 105.19 106.28 1whw n GLY 62 Ca 0.01 -1.07 -0.42 0.00 0.00 0.00 0.00 46.02 44.54 1whw n GLY 62 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whw s PRO 63 N -2.00 4.27 -0.03 1.61 0.04 -1.26 -3.96 135.00 133.67 1whw s PRO 63 Ca 0.00 2.02 -0.28 0.00 0.04 0.00 0.00 61.00 62.78 1whw s PRO 63 Cb 0.00 -3.57 -0.03 0.00 0.04 0.00 0.00 34.50 30.94 1whw s PRO 63 CO 0.00 -0.60 0.91 -0.51 0.04 0.00 0.00 177.00 176.84 1whw s LEU 64 N 2.43 4.34 -0.07 -3.56 1.43 -1.26 -2.64 118.68 119.34 1whw s LEU 64 Ca 0.65 1.53 -0.21 0.00 -1.03 0.00 0.00 54.13 55.07 1whw s LEU 64 Cb -0.33 -3.45 -0.30 0.00 0.03 0.00 0.00 46.19 42.15 1whw s LEU 64 CO 0.27 -0.24 0.79 -1.28 0.23 0.00 0.00 176.35 176.12 1whw h SER 65 N 6.83 0.39 -3.62 2.29 0.87 -0.01 -3.45 113.55 116.86 1whw h SER 65 Ca -0.40 -0.93 -0.03 0.00 -1.23 0.00 0.00 61.79 59.20 1whw h SER 65 Cb 1.21 -0.13 -0.22 0.00 -0.44 0.00 0.00 62.40 62.82 1whw h SER 65 CO 0.76 1.40 0.04 -0.70 -0.53 0.00 0.00 176.83 177.80 1whw s GLU 66 N -2.42 0.74 -0.01 2.24 2.12 -0.83 -4.98 118.70 115.57 1whw s GLU 66 Ca -0.16 1.03 0.07 0.00 0.36 0.00 0.00 54.97 56.27 1whw s GLU 66 Cb 0.01 0.28 -0.02 0.00 0.26 0.00 0.00 34.13 34.66 1whw s GLU 66 CO 0.80 -0.12 -0.22 -1.17 -0.54 0.00 0.00 175.26 174.01 1whw s LEU 67 N 0.84 2.33 -0.31 2.70 2.96 -1.26 -0.66 118.68 125.28 1whw s LEU 67 Ca -0.04 -0.41 0.01 0.00 -0.22 0.00 0.00 54.13 53.47 1whw s LEU 67 Cb -0.05 -1.41 0.09 0.00 0.50 0.00 0.00 46.19 45.32 1whw s LEU 67 CO -0.07 0.31 0.05 -2.28 -1.32 0.00 0.00 176.35 173.04 1whw s HIS 68 N -0.72 2.62 -0.50 5.38 5.65 -0.39 -5.02 115.29 122.31 1whw s HIS 68 Ca 0.11 -2.22 0.01 0.00 0.25 0.00 0.00 55.06 53.22 1whw s HIS 68 Cb -0.10 -2.15 0.13 0.00 -1.18 0.00 0.00 32.58 29.28 1whw s HIS 68 CO 0.01 -0.88 0.26 -0.47 -0.65 0.00 0.00 174.74 173.01 1whw s TYR 69 N 1.30 3.42 0.25 3.88 5.04 -1.26 -1.94 117.35 128.04 1whw s TYR 69 Ca 0.07 -2.91 -0.30 0.00 -2.44 0.00 0.00 57.07 51.50 1whw s TYR 69 Cb -0.18 -3.01 -0.09 0.00 0.35 0.00 0.00 41.96 39.03 1whw s TYR 69 CO -0.15 -0.84 1.27 -1.25 -1.34 0.00 0.00 175.55 173.24 1whw s PRO 70 N 0.21 4.42 -0.02 4.97 0.04 -1.26 -5.04 135.00 138.32 1whw s PRO 70 Ca 0.15 2.05 -0.00 0.00 0.04 0.00 0.00 61.00 63.24 1whw s PRO 70 Cb -0.23 -3.16 0.03 0.00 0.04 0.00 0.00 34.50 31.18 1whw s PRO 70 CO -0.03 -0.15 0.03 0.42 0.04 0.00 0.00 177.00 177.31 1whw s ILE 71 N -0.46 -0.04 0.70 0.56 -1.09 -1.26 -4.14 121.20 115.47 1whw s ILE 71 Ca 0.52 0.22 -0.16 0.00 -2.23 0.00 0.00 60.65 59.00 1whw s ILE 71 Cb -0.37 -0.11 0.01 0.00 -1.58 0.00 0.00 42.46 40.41 1whw s ILE 71 CO 0.43 0.10 1.09 0.47 -1.23 0.00 0.00 174.94 175.80 1whw n ASP 72 N 4.28 1.03 0.10 3.58 9.92 -0.59 -4.81 116.55 130.06 1whw n ASP 72 Ca -0.26 0.72 0.12 0.00 -0.53 0.00 0.00 54.79 54.83 1whw n ASP 72 Cb 0.50 -1.46 0.03 0.00 -0.64 0.00 0.00 41.12 39.55 1whw n ASP 72 CO 0.00 0.00 0.00 -1.28 0.13 0.00 0.00 177.20 176.05 1whw h SER 73 N -0.05 0.00 0.00 -2.24 0.87 -1.96 -2.49 113.55 107.68 1whw h SER 73 Ca -0.48 -0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.04 1whw h SER 73 Cb 1.33 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.29 1whw h SER 73 CO 0.49 0.02 -0.31 -0.07 -0.53 0.00 0.00 176.83 176.43 1whw h LEU 74 N 0.00 0.00 -0.60 2.23 -0.00 -1.97 -3.39 115.31 111.58 1whw h LEU 74 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.87 1whw h LEU 74 Cb 0.96 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 41.62 1whw h LEU 74 CO 0.00 0.51 -0.03 0.71 -0.00 0.00 0.00 178.44 179.63 1whw h THR 75 N -0.72 0.06 -4.04 0.22 1.35 -1.98 -3.47 112.91 104.33 1whw h THR 75 Ca 0.00 -0.87 -0.35 0.00 -0.55 0.00 0.00 66.41 64.63 1whw h THR 75 Cb 0.31 1.82 0.06 0.00 -1.73 0.00 0.00 68.15 68.61 1whw h THR 75 CO 0.00 0.03 -0.53 0.29 -0.25 0.00 0.00 175.52 175.06 1whw n LYS 76 N -3.12 -4.50 -4.01 4.72 4.01 -0.94 -5.00 118.16 109.33 1whw n LYS 76 Ca 0.02 0.79 -0.08 0.00 -0.51 0.00 0.00 58.31 58.53 1whw n LYS 76 Cb 0.45 -5.42 -0.10 0.00 -0.51 0.00 0.00 35.03 29.45 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.11 0.00 0.00 177.40 176.44 1whw s LYS 77 N -5.59 0.50 0.34 1.97 1.02 -1.25 -4.83 119.74 111.90 1whw s LYS 77 Ca 0.28 -0.89 -0.28 0.00 0.02 0.00 0.00 55.97 55.11 1whw s LYS 77 Cb -0.13 0.18 -0.09 0.00 -0.52 0.00 0.00 37.83 37.27 1whw s LYS 77 CO 0.35 -0.10 1.21 -1.25 -0.92 0.00 0.00 175.35 174.64 1whw s PRO 78 N -2.74 4.32 0.53 -1.68 0.04 -1.26 -1.55 135.00 132.66 1whw s PRO 78 Ca -0.04 2.00 0.30 0.00 0.04 0.00 0.00 61.00 63.30 1whw s PRO 78 Cb -0.01 -2.97 1.40 0.00 0.04 0.00 0.00 34.50 32.97 1whw s PRO 78 CO -0.06 -0.14 2.02 0.87 0.04 0.00 0.00 177.00 179.73 1whw h LYS 79 N 3.23 0.00 0.00 4.56 1.57 -1.93 -3.45 116.57 120.55 1whw h LYS 79 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 1whw h LYS 79 Cb 1.23 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.54 1whw h LYS 79 CO 0.65 0.10 0.00 0.41 -0.57 0.00 0.00 179.45 180.04 1whw n GLY 80 N -0.29 1.60 3.50 3.86 0.00 -1.26 -4.96 105.19 107.64 1whw n GLY 80 Ca -0.01 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.84 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -2.00 -0.63 0.36 1.61 -0.12 -1.26 -1.04 117.98 114.90 1whw s PHE 81 Ca 0.00 0.97 -0.16 0.00 -0.05 0.00 0.00 56.93 57.69 1whw s PHE 81 Cb 0.00 0.44 0.04 0.00 -0.63 0.00 0.00 43.02 42.87 1whw s PHE 81 CO 0.00 -0.65 0.75 0.00 -0.05 0.00 0.00 175.22 175.27 1whw s ALA 82 N -1.68 -0.74 -0.07 1.99 0.00 -0.48 -4.39 121.76 116.41 1whw s ALA 82 Ca -0.09 -0.71 -0.01 0.00 0.00 0.00 0.00 51.96 51.15 1whw s ALA 82 Cb -0.00 0.75 0.03 0.00 0.00 0.00 0.00 23.12 23.89 1whw s ALA 82 CO 0.06 -0.98 -0.01 -0.06 0.00 0.00 0.00 175.76 174.77 1whw s PHE 83 N -2.71 0.68 -0.17 0.00 0.40 -0.82 -2.32 117.98 113.04 1whw s PHE 83 Ca 0.16 -0.18 -0.06 0.00 -0.60 0.00 0.00 56.93 56.25 1whw s PHE 83 Cb -0.05 -0.77 -0.04 0.00 0.51 0.00 0.00 43.02 42.67 1whw s PHE 83 CO 0.11 -0.31 0.03 0.08 0.70 0.00 0.00 175.22 175.83 1whw s VAL 84 N 1.78 4.47 -0.29 -0.44 1.01 -1.01 -1.26 120.40 124.66 1whw s VAL 84 Ca 0.02 -0.15 -0.00 0.00 0.00 0.00 0.00 61.98 61.85 1whw s VAL 84 Cb -0.13 -2.99 0.05 0.00 0.00 0.00 0.00 36.38 33.32 1whw s VAL 84 CO -0.04 0.48 -0.03 -0.89 0.00 0.00 0.00 175.10 174.61 1whw s THR 85 N 0.27 2.75 -0.00 3.92 2.01 0.17 -0.79 115.64 123.97 1whw s THR 85 Ca 0.01 -1.45 -0.22 0.00 0.31 0.00 0.00 61.69 60.35 1whw s THR 85 Cb -0.13 -2.59 -0.05 0.00 0.01 0.00 0.00 72.50 69.74 1whw s THR 85 CO 0.01 -0.08 0.64 -0.36 -0.69 0.00 0.00 174.62 174.14 1whw s PHE 86 N 1.21 3.68 0.18 4.92 0.08 -0.31 0.70 117.98 128.43 1whw s PHE 86 Ca -0.06 1.25 -0.15 0.00 0.12 0.00 0.00 56.93 58.09 1whw s PHE 86 Cb -0.20 -2.67 0.14 0.00 -0.57 0.00 0.00 43.02 39.73 1whw s PHE 86 CO -0.02 0.31 1.68 1.98 -0.10 0.00 0.00 175.22 179.07 1whw h MET 87 N 5.75 0.08 -5.82 0.44 4.05 -1.81 -3.35 114.93 114.28 1whw h MET 87 Ca -0.44 -0.00 -0.65 0.00 -0.28 0.00 0.00 59.70 58.32 1whw h MET 87 Cb 1.20 -0.02 -0.07 0.00 -0.80 0.00 0.00 31.60 31.91 1whw h MET 87 CO 0.70 0.05 -0.52 -0.06 0.23 0.00 0.00 176.91 177.32 1whw s PHE 88 N -6.18 3.48 0.23 1.39 0.40 -1.26 -4.76 117.98 111.27 1whw s PHE 88 Ca -0.14 0.36 -0.01 0.00 -0.60 0.00 0.00 56.93 56.54 1whw s PHE 88 Cb 0.15 -1.83 0.23 0.00 0.51 0.00 0.00 43.02 42.07 1whw s PHE 88 CO 0.72 0.64 1.59 -1.00 0.70 0.00 0.00 175.22 177.86 1whw h PRO 89 N 4.27 0.52 -0.33 0.24 0.13 -1.91 -2.96 132.00 131.96 1whw h PRO 89 Ca -0.51 -0.27 -0.05 0.00 -0.87 0.00 0.00 66.00 64.30 1whw h PRO 89 Cb 1.20 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 1whw h PRO 89 CO 0.64 0.85 0.01 1.05 -0.23 0.00 0.00 178.00 180.32 1whw h GLU 90 N 0.43 0.50 -0.30 0.86 -0.00 -1.96 -2.55 114.58 111.56 1whw h GLU 90 Ca 0.03 -0.10 -0.17 0.00 -0.00 0.00 0.00 59.36 59.12 1whw h GLU 90 Cb 0.92 -0.08 -0.00 0.00 -0.00 0.00 0.00 28.75 29.60 1whw h GLU 90 CO 0.08 0.52 -0.47 0.45 -0.00 0.00 0.00 179.01 179.60 1whw h HIS 91 N 0.49 1.04 -0.69 2.06 3.86 -1.90 -2.68 115.15 117.33 1whw h HIS 91 Ca 0.11 -0.35 -0.00 0.00 -1.16 0.00 0.00 60.37 58.96 1whw h HIS 91 Cb 0.30 -0.20 -0.03 0.00 1.06 0.00 0.00 27.41 28.54 1whw h HIS 91 CO 0.01 1.17 0.43 0.00 0.86 0.00 0.00 177.93 180.40 1whw h ALA 92 N 0.69 1.45 0.03 2.45 0.00 -1.32 -2.33 119.26 120.23 1whw h ALA 92 Ca 0.03 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1whw h ALA 92 Cb 1.07 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1whw h ALA 92 CO 0.11 0.48 -0.01 0.28 0.00 0.00 0.00 179.25 180.11 1whw h VAL 93 N 0.94 1.28 -0.75 0.00 2.07 -1.40 -1.74 116.25 116.66 1whw h VAL 93 Ca 0.25 -0.98 0.14 0.00 0.82 0.00 0.00 66.70 66.93 1whw h VAL 93 Cb -0.06 1.94 -0.09 0.00 -1.52 0.00 0.00 31.29 31.56 1whw h VAL 93 CO -0.05 0.25 0.30 0.50 0.02 0.00 0.00 177.57 178.59 1whw h LYS 94 N -0.46 0.43 -0.08 1.57 3.64 -1.26 -1.11 116.57 119.29 1whw h LYS 94 Ca -0.00 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.34 1whw h LYS 94 Cb 0.43 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.15 1whw h LYS 94 CO 0.01 0.28 -0.00 0.00 -2.27 0.00 0.00 179.45 177.47 1whw h ALA 95 N 1.54 0.11 0.00 5.00 0.00 -1.41 -2.50 119.26 122.00 1whw h ALA 95 Ca 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1whw h ALA 95 Cb 0.61 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1whw h ALA 95 CO -0.40 -0.20 0.09 -0.92 0.00 0.00 0.00 179.25 177.83 1whw h TYR 96 N -0.14 0.00 0.00 0.00 3.20 -0.46 0.90 116.97 120.47 1whw h TYR 96 Ca 0.02 0.00 -0.21 0.00 3.14 0.00 0.00 58.73 61.68 1whw h TYR 96 Cb 0.36 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.59 1whw h TYR 96 CO 0.04 0.00 -1.46 0.00 -1.64 0.00 0.00 178.16 175.09 1whw h ALA 97 N 1.79 0.69 0.00 1.82 0.00 -0.83 -3.31 119.26 119.41 1whw h ALA 97 Ca 0.00 -1.06 -0.04 0.00 0.00 0.00 0.00 54.91 53.82 1whw h ALA 97 Cb 0.19 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1whw h ALA 97 CO 0.00 1.16 -1.10 0.39 0.00 0.00 0.00 179.25 179.70 1whw n GLU 98 N -2.98 0.53 -0.09 0.00 -0.58 0.41 -4.66 120.64 113.27 1whw n GLU 98 Ca -0.11 0.21 -0.10 0.00 -0.42 0.00 0.00 57.16 56.73 1whw n GLU 98 Cb 0.92 -1.42 -0.05 0.00 -0.57 0.00 0.00 31.44 30.32 1whw n GLU 98 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1whw h VAL 99 N -0.99 0.14 -0.23 2.62 2.07 0.43 -3.39 116.25 116.89 1whw h VAL 99 Ca -0.05 0.00 -0.41 0.00 0.82 0.00 0.00 66.70 67.05 1whw h VAL 99 Cb 1.03 0.14 -0.08 0.00 -1.52 0.00 0.00 31.29 30.86 1whw h VAL 99 CO -0.03 0.00 1.69 -0.67 0.02 0.00 0.00 177.57 178.58 1whw n ASP 100 N -5.42 0.14 0.00 0.57 2.03 -1.25 0.86 116.55 113.49 1whw n ASP 100 Ca -0.02 -0.26 0.00 0.00 0.52 0.00 0.00 54.79 55.03 1whw n ASP 100 Cb 0.35 -0.95 0.00 0.00 -0.72 0.00 0.00 41.12 39.80 1whw n ASP 100 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1whw n GLY 101 N 6.16 1.59 3.53 0.27 0.00 -0.97 -4.94 105.19 110.84 1whw n GLY 101 Ca 0.61 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.30 1whw n GLY 101 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1whw s GLN 102 N -0.05 3.39 0.12 1.61 -2.07 0.25 -4.93 119.66 117.98 1whw s GLN 102 Ca 0.00 -0.52 -0.24 0.00 -1.82 0.00 0.00 55.36 52.78 1whw s GLN 102 Cb 0.00 -2.82 -0.07 0.00 -1.09 0.00 0.00 33.01 29.03 1whw s GLN 102 CO 0.00 0.39 0.74 0.08 -1.32 0.00 0.00 175.29 175.18 1whw s VAL 103 N -0.04 4.52 -0.15 3.63 1.01 -1.26 -0.64 120.40 127.46 1whw s VAL 103 Ca 0.01 1.62 -0.04 0.00 0.00 0.00 0.00 61.98 63.57 1whw s VAL 103 Cb -0.13 -4.10 0.05 0.00 0.00 0.00 0.00 36.38 32.20 1whw s VAL 103 CO 0.03 0.48 0.07 0.12 0.00 0.00 0.00 175.10 175.80 1whw s PHE 104 N -0.84 0.43 -1.61 5.22 5.36 -0.33 -4.83 117.98 121.37 1whw s PHE 104 Ca 0.35 -0.37 -0.04 0.00 -0.96 0.00 0.00 56.93 55.91 1whw s PHE 104 Cb -0.22 -0.76 0.01 0.00 -0.34 0.00 0.00 43.02 41.70 1whw s PHE 104 CO 0.24 -0.48 0.49 1.04 -1.46 0.00 0.00 175.22 175.05 1whw n GLN 105 N 5.21 -4.28 -1.91 10.12 1.13 -1.26 -1.72 117.38 124.66 1whw n GLN 105 Ca -0.07 0.93 -0.02 0.00 -1.94 0.00 0.00 57.00 55.90 1whw n GLN 105 Cb 0.49 -5.76 -0.00 0.00 0.11 0.00 0.00 30.24 25.07 1whw n GLN 105 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1whw n GLY 106 N -1.43 0.31 2.66 1.08 0.00 -1.26 -4.93 105.19 101.62 1whw n GLY 106 Ca -0.14 -0.82 -0.26 0.00 0.00 0.00 0.00 46.02 44.81 1whw n GLY 106 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1whw s ARG 107 N -3.86 0.23 -0.23 1.61 1.81 -0.70 -5.04 118.95 112.76 1whw s ARG 107 Ca 0.00 -0.10 -0.28 0.00 -1.72 0.00 0.00 55.73 53.63 1whw s ARG 107 Cb 0.00 -1.70 -0.04 0.00 -0.45 0.00 0.00 34.95 32.76 1whw s ARG 107 CO 0.00 -0.60 2.04 -1.64 -0.68 0.00 0.00 175.30 174.42 1whw s MET 108 N 2.06 3.31 -0.09 3.54 -1.94 -1.26 -1.19 119.30 123.72 1whw s MET 108 Ca 0.02 1.87 -0.30 0.00 -1.71 0.00 0.00 55.69 55.57 1whw s MET 108 Cb -0.16 -4.28 -0.01 0.00 2.01 0.00 0.00 34.83 32.39 1whw s MET 108 CO -0.08 -1.90 1.01 -0.51 -0.01 0.00 0.00 175.02 173.53 1whw s LEU 109 N 7.42 4.26 -0.08 -0.03 1.43 0.19 -4.63 118.68 127.23 1whw s LEU 109 Ca 0.92 1.55 -0.01 0.00 -1.03 0.00 0.00 54.13 55.55 1whw s LEU 109 Cb -0.30 -3.56 -0.03 0.00 0.03 0.00 0.00 46.19 42.33 1whw s LEU 109 CO 0.35 -0.43 -0.01 -1.00 0.23 0.00 0.00 176.35 175.48 1whw s HIS 110 N 1.92 3.11 0.06 0.29 3.76 -1.10 -2.28 115.29 121.05 1whw s HIS 110 Ca 0.49 0.15 0.06 0.00 -0.15 0.00 0.00 55.06 55.61 1whw s HIS 110 Cb -0.19 -1.78 -0.03 0.00 1.11 0.00 0.00 32.58 31.70 1whw s HIS 110 CO 0.19 0.43 -0.16 0.08 -0.85 0.00 0.00 174.74 174.43 1whw s VAL 111 N -0.84 1.31 -0.05 -0.90 1.01 -1.26 -2.11 120.40 117.55 1whw s VAL 111 Ca 0.13 -1.20 -0.09 0.00 0.00 0.00 0.00 61.98 60.81 1whw s VAL 111 Cb -0.11 -1.19 0.02 0.00 0.00 0.00 0.00 36.38 35.09 1whw s VAL 111 CO 0.02 -0.03 0.23 -0.76 0.00 0.00 0.00 175.10 174.56 1whw s LEU 112 N -1.43 1.15 0.16 3.92 1.43 -0.80 -4.90 118.68 118.20 1whw s LEU 112 Ca 0.02 0.24 -0.31 0.00 -1.03 0.00 0.00 54.13 53.06 1whw s LEU 112 Cb -0.09 0.88 -0.08 0.00 0.03 0.00 0.00 46.19 46.93 1whw s LEU 112 CO 0.02 -0.23 1.33 -2.16 0.23 0.00 0.00 176.35 175.54 1whw s PRO 113 N -0.53 4.37 -0.14 1.29 0.04 -1.26 -2.37 135.00 136.41 1whw s PRO 113 Ca -0.06 2.04 -0.01 0.00 0.04 0.00 0.00 61.00 63.00 1whw s PRO 113 Cb -0.04 -3.23 0.04 0.00 0.04 0.00 0.00 34.50 31.32 1whw s PRO 113 CO 0.01 -0.32 -0.01 0.45 0.04 0.00 0.00 177.00 177.18 1whw s SER 114 N 0.67 2.35 0.45 6.66 0.15 -1.26 -4.91 113.70 117.80 1whw s SER 114 Ca 0.60 -0.47 0.03 0.00 0.70 0.00 0.00 55.95 56.81 1whw s SER 114 Cb -0.36 -0.64 -0.04 0.00 -1.71 0.00 0.00 66.02 63.27 1whw s SER 114 CO 0.34 -0.22 0.04 0.42 1.20 0.00 0.00 173.24 175.02 1whw s THR 115 N 1.83 1.23 0.03 6.45 -4.23 -1.26 -4.55 115.64 115.14 1whw s THR 115 Ca 0.02 -2.00 -0.30 0.00 -1.18 0.00 0.00 61.69 58.23 1whw s THR 115 Cb -0.14 -2.46 -0.04 0.00 1.34 0.00 0.00 72.50 71.19 1whw s THR 115 CO -0.07 0.00 1.10 -0.63 -0.54 0.00 0.00 174.62 174.48 1whw s ILE 116 N -2.96 4.41 -0.47 2.99 1.01 -1.26 -5.01 121.20 119.91 1whw s ILE 116 Ca 0.19 1.73 -0.15 0.00 0.00 0.00 0.00 60.65 62.42 1whw s ILE 116 Cb 0.04 -4.11 0.07 0.00 0.01 0.00 0.00 42.46 38.48 1whw s ILE 116 CO 0.10 0.14 0.40 -0.75 0.00 0.00 0.00 174.94 174.83 1whw s LYS 117 N 1.02 2.98 -0.06 2.79 2.20 -1.26 -5.04 119.74 122.38 1whw s LYS 117 Ca 0.56 -1.36 -0.02 0.00 -0.36 0.00 0.00 55.97 54.78 1whw s LYS 117 Cb -0.26 -4.14 0.03 0.00 -1.51 0.00 0.00 37.83 31.96 1whw s LYS 117 CO 0.29 -1.04 0.12 0.21 -0.36 0.00 0.00 175.35 174.57 1whw s LYS 118 N 1.64 0.08 -0.39 4.03 2.36 -1.26 -5.11 119.74 121.08 1whw s LYS 118 Ca 0.04 0.32 0.02 0.00 -2.55 0.00 0.00 55.97 53.80 1whw s LYS 118 Cb -0.24 -0.16 0.12 0.00 -1.05 0.00 0.00 37.83 36.49 1whw s LYS 118 CO 0.07 -0.15 0.16 -2.00 1.55 0.00 0.00 175.35 174.98 1whw s GLU 119 N 1.02 1.27 -0.29 4.03 2.12 -1.26 -5.06 118.70 120.52 1whw s GLU 119 Ca -0.08 -1.81 -0.16 0.00 0.36 0.00 0.00 54.97 53.28 1whw s GLU 119 Cb -0.10 -2.56 0.16 0.00 0.26 0.00 0.00 34.13 31.88 1whw s GLU 119 CO -0.05 -1.06 1.03 0.00 -0.54 0.00 0.00 175.26 174.64 1whw s ALA 120 N 0.72 -2.48 -0.65 6.30 0.00 -1.26 -5.11 121.76 119.29 1whw s ALA 120 Ca 0.14 2.12 0.01 0.00 0.00 0.00 0.00 51.96 54.23 1whw s ALA 120 Cb -0.22 -1.86 0.16 0.00 0.00 0.00 0.00 23.12 21.21 1whw s ALA 120 CO -0.08 -0.52 0.44 0.45 0.00 0.00 0.00 175.76 176.05 1whw s SER 121 N 1.62 4.96 -0.01 0.00 0.15 -1.26 -5.05 113.70 114.11 1whw s SER 121 Ca -0.07 -3.26 -0.00 0.00 0.70 0.00 0.00 55.95 53.32 1whw s SER 121 Cb -0.04 -1.75 0.00 0.00 -1.71 0.00 0.00 66.02 62.53 1whw s SER 121 CO -0.15 -0.23 0.01 -1.10 1.20 0.00 0.00 173.24 172.97 1whw s GLN 122 N -0.64 0.02 0.19 5.44 -1.52 -1.26 -5.16 119.66 116.72 1whw s GLN 122 Ca 0.20 0.02 0.04 0.00 -1.95 0.00 0.00 55.36 53.67 1whw s GLN 122 Cb -0.17 0.01 -0.05 0.00 -0.22 0.00 0.00 33.01 32.58 1whw s GLN 122 CO -0.06 -0.00 -0.06 -1.54 -0.25 0.00 0.00 175.29 173.38 1whw s SER 123 N 0.00 1.84 0.00 5.90 1.04 -1.26 -5.12 113.70 116.11 1whw s SER 123 Ca -0.00 -1.11 0.00 0.00 0.48 0.00 0.00 55.95 55.32 1whw s SER 123 Cb -0.00 -0.01 0.00 0.00 0.10 0.00 0.00 66.02 66.11 1whw s SER 123 CO 0.00 -0.41 0.00 0.61 0.98 0.00 0.00 173.24 174.42 1whw n GLY 124 N -0.31 -2.02 3.62 7.32 0.00 -1.26 -5.13 105.19 107.41 1whw n GLY 124 Ca -0.08 1.05 -0.43 0.00 0.00 0.00 0.00 46.02 46.56 1whw n GLY 124 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whw s PRO 125 N 0.00 3.66 -0.06 1.61 0.04 -1.26 -4.92 135.00 134.07 1whw s PRO 125 Ca 0.00 1.53 -0.12 0.00 0.04 0.00 0.00 61.00 62.45 1whw s PRO 125 Cb 0.00 -4.08 -0.08 0.00 0.04 0.00 0.00 34.50 30.39 1whw s PRO 125 CO 0.00 -1.46 0.49 0.66 0.04 0.00 0.00 177.00 176.73 1whw h SER 126 N 11.27 -0.28 -1.95 6.66 4.64 -2.08 -3.44 113.55 128.38 1whw h SER 126 Ca -0.33 -0.08 -0.64 0.00 -0.47 0.00 0.00 61.79 60.27 1whw h SER 126 Cb 1.15 0.07 0.06 0.00 -0.31 0.00 0.00 62.40 63.37 1whw h SER 126 CO 1.02 0.21 0.55 -1.54 -0.87 0.00 0.00 176.83 176.20 1whw n SER 127 N -4.99 2.12 0.00 4.97 3.41 -1.26 -5.38 113.62 112.49 1whw n SER 127 Ca -0.05 1.11 0.00 0.00 -0.26 0.00 0.00 58.87 59.67 1whw n SER 127 Cb 0.17 -1.28 0.00 0.00 -0.26 0.00 0.00 64.21 62.84 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49