#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 7.06 -0.24 1.61 0.01 -1.26 -5.06 113.70 115.82 1whw s SER 31 Ca 0.00 1.26 0.02 0.00 1.31 0.00 0.00 55.95 58.54 1whw s SER 31 Cb 0.00 -2.40 0.05 0.00 0.21 0.00 0.00 66.02 63.88 1whw s SER 31 CO 0.00 0.07 -0.12 -0.94 0.41 0.00 0.00 173.24 172.66 1whw s SER 32 N -0.16 4.11 0.00 2.44 1.04 -1.26 -4.98 113.70 114.90 1whw s SER 32 Ca 0.34 -1.14 0.00 0.00 0.48 0.00 0.00 55.95 55.62 1whw s SER 32 Cb -0.19 -1.55 0.00 0.00 0.10 0.00 0.00 66.02 64.38 1whw s SER 32 CO 0.19 -0.14 0.00 0.61 0.98 0.00 0.00 173.24 174.88 1whw n GLY 33 N 4.52 1.76 3.27 7.32 0.00 -1.26 -5.13 105.19 115.67 1whw n GLY 33 Ca -0.16 -1.02 -0.28 0.00 0.00 0.00 0.00 46.02 44.56 1whw n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whw s SER 34 N 0.00 2.71 0.06 1.61 0.01 -1.26 -5.04 113.70 111.78 1whw s SER 34 Ca 0.00 -0.49 -0.19 0.00 1.31 0.00 0.00 55.95 56.57 1whw s SER 34 Cb 0.00 -0.26 -0.12 0.00 0.21 0.00 0.00 66.02 65.85 1whw s SER 34 CO 0.00 0.23 1.40 0.77 0.41 0.00 0.00 173.24 176.06 1whw h SER 35 N 5.13 0.42 0.00 2.44 4.64 -2.01 -3.45 113.55 120.71 1whw h SER 35 Ca -0.43 -0.43 0.00 0.00 -0.47 0.00 0.00 61.79 60.47 1whw h SER 35 Cb 1.14 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 63.12 1whw h SER 35 CO 0.45 0.75 0.00 0.61 -0.87 0.00 0.00 176.83 177.78 1whw n GLY 36 N 0.03 0.00 2.96 -0.77 0.00 -1.26 -5.12 105.19 101.04 1whw n GLY 36 Ca -0.05 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.75 1whw n GLY 36 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whw s SER 37 N 0.00 1.37 -0.42 1.61 1.04 -1.26 -4.89 113.70 111.16 1whw s SER 37 Ca 0.00 -0.22 0.04 0.00 0.48 0.00 0.00 55.95 56.25 1whw s SER 37 Cb 0.00 -0.65 0.45 0.00 0.10 0.00 0.00 66.02 65.93 1whw s SER 37 CO 0.00 -0.00 1.46 0.61 0.98 0.00 0.00 173.24 176.28 1whw n GLY 38 N 3.90 6.23 3.76 7.32 0.00 -1.23 -4.63 105.19 120.54 1whw n GLY 38 Ca -0.24 -2.56 -0.39 0.00 0.00 0.00 0.00 46.02 42.83 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 -3.67 4.70 -0.09 1.61 3.52 -1.26 -0.50 118.95 123.26 1whw s ARG 39 Ca 0.55 1.54 -0.08 0.00 -0.13 0.00 0.00 55.73 57.62 1whw s ARG 39 Cb 0.44 -3.11 0.03 0.00 -1.56 0.00 0.00 34.95 30.74 1whw s ARG 39 CO 0.01 0.35 0.23 -0.51 -0.81 0.00 0.00 175.30 174.58 1whw s LEU 40 N -1.52 1.03 -0.12 -0.88 1.43 0.13 -4.24 118.68 114.50 1whw s LEU 40 Ca 0.45 0.47 -0.22 0.00 -1.03 0.00 0.00 54.13 53.80 1whw s LEU 40 Cb -0.26 0.78 -0.03 0.00 0.03 0.00 0.00 46.19 46.71 1whw s LEU 40 CO 0.32 -0.09 0.65 0.12 0.23 0.00 0.00 176.35 177.58 1whw s PHE 41 N 0.28 3.49 -0.02 0.29 5.36 -1.02 -2.49 117.98 123.87 1whw s PHE 41 Ca -0.01 1.08 0.04 0.00 -0.96 0.00 0.00 56.93 57.08 1whw s PHE 41 Cb -0.03 -2.77 -0.01 0.00 -0.34 0.00 0.00 43.02 39.87 1whw s PHE 41 CO -0.01 -0.00 -0.14 0.08 -1.46 0.00 0.00 175.22 173.69 1whw s VAL 42 N 1.21 1.12 0.30 3.12 1.01 -1.14 -1.39 120.40 124.63 1whw s VAL 42 Ca 0.33 -0.59 0.07 0.00 0.00 0.00 0.00 61.98 61.78 1whw s VAL 42 Cb -0.17 -0.94 -0.03 0.00 0.00 0.00 0.00 36.38 35.25 1whw s VAL 42 CO 0.14 0.32 0.25 -2.11 0.00 0.00 0.00 175.10 173.70 1whw n ARG 43 N 2.84 0.37 -2.87 2.72 1.85 -0.83 -1.39 116.66 119.34 1whw n ARG 43 Ca -0.15 -2.96 -0.10 0.00 -1.00 0.00 0.00 57.85 53.63 1whw n ARG 43 Cb 0.55 2.41 0.06 0.00 -1.05 0.00 0.00 32.46 34.42 1whw n ARG 43 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 1whw n ASN 44 N -1.83 -2.08 -4.75 2.89 5.15 -0.45 -2.80 115.26 111.39 1whw n ASN 44 Ca 0.07 -0.38 -0.37 0.00 -0.60 0.00 0.00 54.58 53.29 1whw n ASN 44 Cb 0.54 -3.34 -0.06 0.00 -0.53 0.00 0.00 39.78 36.38 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 -4.67 4.32 -0.21 1.20 2.01 -1.24 -4.35 118.68 115.74 1whw s LEU 45 Ca 0.01 0.77 -0.29 0.00 0.01 0.00 0.00 54.13 54.62 1whw s LEU 45 Cb -0.00 -2.58 -0.03 0.00 0.01 0.00 0.00 46.19 43.59 1whw s LEU 45 CO 0.45 0.11 1.55 -0.94 1.01 0.00 0.00 176.35 178.53 1whw s SER 46 N 0.15 6.50 0.60 2.29 1.04 -1.26 -4.57 113.70 118.44 1whw s SER 46 Ca 0.23 1.65 0.30 0.00 0.48 0.00 0.00 55.95 58.61 1whw s SER 46 Cb -0.15 -2.53 1.19 0.00 0.10 0.00 0.00 66.02 64.63 1whw s SER 46 CO 0.09 -1.16 1.54 1.88 0.98 0.00 0.00 173.24 176.57 1whw h TYR 47 N 10.20 0.00 -0.51 5.02 0.05 -1.96 0.93 116.97 130.71 1whw h TYR 47 Ca -0.33 0.00 -0.12 0.00 0.05 0.00 0.00 58.73 58.33 1whw h TYR 47 Cb 1.15 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.87 1whw h TYR 47 CO 0.89 0.00 -0.16 1.79 -1.05 0.00 0.00 178.16 179.64 1whw h THR 48 N 0.00 1.27 -4.16 -2.88 1.35 -1.99 -3.45 112.91 103.05 1whw h THR 48 Ca 0.44 -1.32 -0.53 0.00 -0.55 0.00 0.00 66.41 64.45 1whw h THR 48 Cb 2.40 1.06 0.14 0.00 -1.73 0.00 0.00 68.15 70.02 1whw h THR 48 CO -0.00 0.46 0.42 -0.44 -0.25 0.00 0.00 175.52 175.70 1whw s SER 49 N -6.66 4.56 0.25 5.36 0.01 0.32 -5.04 113.70 112.50 1whw s SER 49 Ca -0.12 2.33 0.11 0.00 1.31 0.00 0.00 55.95 59.59 1whw s SER 49 Cb 0.12 -2.59 -0.05 0.00 0.21 0.00 0.00 66.02 63.72 1whw s SER 49 CO 0.86 -2.01 -0.16 -0.44 0.41 0.00 0.00 173.24 171.90 1whw s SER 50 N -1.96 3.81 0.35 2.44 0.01 -1.26 -4.93 113.70 112.15 1whw s SER 50 Ca 0.75 -0.87 0.15 0.00 1.31 0.00 0.00 55.95 57.29 1whw s SER 50 Cb -0.29 -0.44 1.15 0.00 0.21 0.00 0.00 66.02 66.65 1whw s SER 50 CO 0.42 0.06 1.62 -0.08 0.41 0.00 0.00 173.24 175.67 1whw h GLU 51 N 2.47 0.16 0.63 12.44 4.81 -1.96 1.00 114.58 134.13 1whw h GLU 51 Ca -0.43 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 58.76 1whw h GLU 51 Cb 1.24 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.58 1whw h GLU 51 CO 0.57 0.11 -0.34 1.49 -0.73 0.00 0.00 179.01 180.10 1whw h GLU 52 N 0.17 -0.87 -0.90 1.92 4.81 -2.00 -2.30 114.58 115.41 1whw h GLU 52 Ca 0.76 0.06 0.23 0.00 -0.13 0.00 0.00 59.36 60.28 1whw h GLU 52 Cb 1.84 0.20 -0.16 0.00 0.63 0.00 0.00 28.75 31.26 1whw h GLU 52 CO -0.69 -0.58 0.04 -0.44 -0.73 0.00 0.00 179.01 176.61 1whw h ASP 53 N -0.90 -0.38 0.17 1.04 5.19 -1.20 0.14 116.42 120.47 1whw h ASP 53 Ca -0.08 0.24 -0.01 0.00 -0.62 0.00 0.00 57.03 56.57 1whw h ASP 53 Cb 0.72 0.42 -0.00 0.00 0.18 0.00 0.00 39.33 40.64 1whw h ASP 53 CO 0.11 -0.27 -0.09 -0.07 -3.12 0.00 0.00 179.24 175.79 1whw h LEU 54 N 0.07 -0.22 -0.62 1.55 3.38 -1.22 -0.99 115.31 117.25 1whw h LEU 54 Ca 0.53 0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.60 1whw h LEU 54 Cb 1.05 0.06 -0.11 0.00 0.09 0.00 0.00 40.66 41.75 1whw h LEU 54 CO -0.81 -0.15 -0.48 -0.33 0.09 0.00 0.00 178.44 176.76 1whw h GLU 55 N -0.25 -0.21 0.38 1.13 5.08 -0.17 -1.24 114.58 119.30 1whw h GLU 55 Ca -0.02 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1whw h GLU 55 Cb 0.20 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 1whw h GLU 55 CO 0.03 -0.14 -0.21 0.87 -1.00 0.00 0.00 179.01 178.55 1whw h LYS 56 N -0.22 -0.54 -0.30 2.33 6.56 -1.34 0.60 116.57 123.65 1whw h LYS 56 Ca 0.16 0.04 0.03 0.00 -1.06 0.00 0.00 60.65 59.82 1whw h LYS 56 Cb 0.55 0.12 -0.04 0.00 -0.57 0.00 0.00 32.23 32.30 1whw h LYS 56 CO -0.72 -0.36 -0.18 -0.11 -2.06 0.00 0.00 179.45 176.02 1whw n LEU 57 N -5.35 -0.32 0.13 2.94 7.94 -0.39 -0.80 117.00 121.16 1whw n LEU 57 Ca -0.11 1.22 -0.13 0.00 -1.11 0.00 0.00 56.01 55.88 1whw n LEU 57 Cb 0.25 -0.41 -0.08 0.00 0.53 0.00 0.00 43.42 43.71 1whw n LEU 57 CO 0.35 -0.78 0.60 -0.26 -1.11 0.00 0.00 177.39 176.20 1whw h PHE 58 N 0.00 -0.30 -0.79 1.96 0.04 -1.27 -3.07 116.94 113.52 1whw h PHE 58 Ca 0.05 -0.01 0.33 0.00 2.80 0.00 0.00 57.97 61.14 1whw h PHE 58 Cb 0.12 0.10 -0.14 0.00 2.20 0.00 0.00 35.95 38.23 1whw h PHE 58 CO -0.95 0.02 0.43 0.45 -0.60 0.00 0.00 178.31 177.66 1whw n SER 59 N -5.10 0.27 -0.27 2.17 2.88 0.21 0.74 113.62 114.52 1whw n SER 59 Ca -0.09 1.28 0.00 0.00 -1.33 0.00 0.00 58.87 58.73 1whw n SER 59 Cb 0.24 -0.62 0.07 0.00 -0.75 0.00 0.00 64.21 63.15 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 1.54 0.37 -0.85 -1.46 0.00 -0.86 0.28 119.26 118.27 1whw h ALA 60 Ca 0.66 0.28 0.01 0.00 0.00 0.00 0.00 54.91 55.86 1whw h ALA 60 Cb 1.77 0.68 -0.04 0.00 0.00 0.00 0.00 17.79 20.19 1whw h ALA 60 CO -0.59 -0.48 0.56 1.88 0.00 0.00 0.00 179.25 180.63 1whw h TYR 61 N -0.03 1.07 -2.23 0.00 0.05 0.14 -3.47 116.97 112.49 1whw h TYR 61 Ca 0.35 0.03 0.28 0.00 0.05 0.00 0.00 58.73 59.43 1whw h TYR 61 Cb 0.57 -0.36 -0.05 0.00 1.01 0.00 0.00 36.73 37.90 1whw h TYR 61 CO -0.65 0.67 0.79 0.41 -1.05 0.00 0.00 178.16 178.33 1whw n GLY 62 N -1.33 0.34 3.74 3.88 0.00 0.97 -5.00 105.19 107.78 1whw n GLY 62 Ca 0.09 -1.07 -0.41 0.00 0.00 0.00 0.00 46.02 44.63 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 -2.02 4.40 0.01 1.61 0.04 -1.26 -4.02 135.00 133.76 1whw s PRO 63 Ca 0.27 2.04 -0.09 0.00 0.04 0.00 0.00 61.00 63.26 1whw s PRO 63 Cb -0.01 -3.19 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 1whw s PRO 63 CO 0.01 -0.22 0.32 -0.51 0.04 0.00 0.00 177.00 176.64 1whw s LEU 64 N -0.31 4.39 -0.21 -3.56 1.43 -1.26 -1.90 118.68 117.26 1whw s LEU 64 Ca 0.55 0.70 -0.15 0.00 -1.03 0.00 0.00 54.13 54.20 1whw s LEU 64 Cb -0.36 -2.66 -0.19 0.00 0.03 0.00 0.00 46.19 43.01 1whw s LEU 64 CO 0.39 0.27 0.10 -0.24 0.23 0.00 0.00 176.35 177.10 1whw n SER 65 N 1.32 1.95 -3.67 2.29 2.88 -0.04 -4.72 113.62 113.63 1whw n SER 65 Ca -0.12 0.31 -0.15 0.00 -1.33 0.00 0.00 58.87 57.59 1whw n SER 65 Cb 0.53 -0.87 -0.08 0.00 -0.75 0.00 0.00 64.21 63.04 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1whw s GLU 66 N -2.45 0.74 0.08 -1.46 2.56 -1.08 -5.04 118.70 112.05 1whw s GLU 66 Ca -0.30 0.30 0.08 0.00 0.00 0.00 0.00 54.97 55.05 1whw s GLU 66 Cb 0.08 0.35 -0.03 0.00 2.00 0.00 0.00 34.13 36.53 1whw s GLU 66 CO 0.61 -0.17 -0.21 -1.17 -0.56 0.00 0.00 175.26 173.75 1whw s LEU 67 N -0.63 2.25 -0.25 2.70 2.96 -1.26 -1.86 118.68 122.59 1whw s LEU 67 Ca -0.07 -0.63 -0.03 0.00 -0.22 0.00 0.00 54.13 53.18 1whw s LEU 67 Cb -0.03 -0.95 0.08 0.00 0.50 0.00 0.00 46.19 45.79 1whw s LEU 67 CO 0.04 0.11 0.08 -2.28 -1.32 0.00 0.00 176.35 172.98 1whw s HIS 68 N -1.01 1.06 -0.35 5.38 5.65 -0.62 -5.02 115.29 120.39 1whw s HIS 68 Ca 0.07 -1.12 0.03 0.00 0.25 0.00 0.00 55.06 54.29 1whw s HIS 68 Cb -0.10 -1.21 0.10 0.00 -1.18 0.00 0.00 32.58 30.20 1whw s HIS 68 CO 0.03 -0.74 0.07 -0.47 -0.65 0.00 0.00 174.74 172.98 1whw s TYR 69 N 1.84 3.74 0.27 3.88 5.04 -1.26 -1.61 117.35 129.25 1whw s TYR 69 Ca 0.05 -2.92 -0.29 0.00 -2.44 0.00 0.00 57.07 51.47 1whw s TYR 69 Cb -0.17 -2.94 -0.10 0.00 0.35 0.00 0.00 41.96 39.10 1whw s TYR 69 CO -0.20 -0.95 1.25 -1.25 -1.34 0.00 0.00 175.55 173.06 1whw s PRO 70 N 0.94 4.44 -0.05 4.97 0.04 -1.26 -5.04 135.00 139.04 1whw s PRO 70 Ca 0.10 2.06 -0.02 0.00 0.04 0.00 0.00 61.00 63.18 1whw s PRO 70 Cb -0.19 -3.14 0.03 0.00 0.04 0.00 0.00 34.50 31.24 1whw s PRO 70 CO -0.07 -0.10 0.08 0.42 0.04 0.00 0.00 177.00 177.36 1whw s ILE 71 N -0.73 -0.12 0.21 0.56 -1.09 -1.26 -3.94 121.20 114.82 1whw s ILE 71 Ca 0.50 0.34 -0.32 0.00 -2.23 0.00 0.00 60.65 58.94 1whw s ILE 71 Cb -0.37 -0.17 -0.13 0.00 -1.58 0.00 0.00 42.46 40.22 1whw s ILE 71 CO 0.45 0.14 1.58 0.47 -1.23 0.00 0.00 174.94 176.35 1whw n ASP 72 N 4.91 3.38 0.00 3.58 9.92 -0.10 -4.80 116.55 133.43 1whw n ASP 72 Ca -0.12 1.10 0.12 0.00 -0.53 0.00 0.00 54.79 55.36 1whw n ASP 72 Cb 0.50 -1.49 0.71 0.00 -0.64 0.00 0.00 41.12 40.20 1whw n ASP 72 CO 0.00 0.00 0.00 -0.24 0.13 0.00 0.00 177.20 177.09 1whw n SER 73 N 3.08 0.00 -0.08 -2.24 2.88 -1.26 -0.04 113.62 115.95 1whw n SER 73 Ca 0.14 -0.54 -0.14 0.00 -1.33 0.00 0.00 58.87 57.00 1whw n SER 73 Cb 0.32 -0.10 -0.05 0.00 -0.75 0.00 0.00 64.21 63.64 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whw n LEU 74 N -1.10 1.70 -0.43 2.46 4.77 -1.26 -4.60 117.00 118.53 1whw n LEU 74 Ca 0.17 0.28 0.14 0.00 -0.03 0.00 0.00 56.01 56.57 1whw n LEU 74 Cb 0.12 -0.66 0.45 0.00 -2.33 0.00 0.00 43.42 41.01 1whw n LEU 74 CO 0.16 -0.02 0.78 0.35 -1.33 0.00 0.00 177.39 177.33 1whw n THR 75 N -4.16 0.00 -2.13 -5.08 -2.24 -1.24 -4.92 114.28 94.51 1whw n THR 75 Ca -0.25 -0.22 -0.12 0.00 -2.27 0.00 0.00 64.05 61.19 1whw n THR 75 Cb 0.58 0.53 -0.02 0.00 -2.10 0.00 0.00 70.33 69.32 1whw n THR 75 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1whw n LYS 76 N -0.02 -1.96 -4.15 -0.78 4.01 0.94 -4.93 118.16 111.26 1whw n LYS 76 Ca 0.17 0.62 -0.17 0.00 -0.51 0.00 0.00 58.31 58.41 1whw n LYS 76 Cb 0.37 -5.10 -0.12 0.00 -0.51 0.00 0.00 35.03 29.66 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 -4.45 0.75 0.58 1.97 1.02 -1.23 -4.79 119.74 113.60 1whw s LYS 77 Ca 0.00 -0.90 -0.18 0.00 0.02 0.00 0.00 55.97 54.91 1whw s LYS 77 Cb 0.00 -0.71 -0.04 0.00 -0.52 0.00 0.00 37.83 36.56 1whw s LYS 77 CO 0.00 0.15 1.12 -1.25 -0.92 0.00 0.00 175.35 174.46 1whw s PRO 78 N -1.68 3.18 0.11 -1.68 0.04 -1.25 -0.93 135.00 132.79 1whw s PRO 78 Ca -0.04 1.53 0.25 0.00 0.04 0.00 0.00 61.00 62.79 1whw s PRO 78 Cb -0.10 -1.99 0.96 0.00 0.04 0.00 0.00 34.50 33.42 1whw s PRO 78 CO 0.02 -0.97 1.78 1.63 0.04 0.00 0.00 177.00 179.49 1whw n LYS 79 N -1.67 0.12 0.00 4.56 5.02 -1.26 -4.86 118.16 120.08 1whw n LYS 79 Ca 0.11 0.17 0.00 0.00 -2.02 0.00 0.00 58.31 56.57 1whw n LYS 79 Cb 0.51 -1.66 0.00 0.00 -0.02 0.00 0.00 35.03 33.86 1whw n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1whw n GLY 80 N 1.00 1.58 3.40 0.72 0.00 -1.26 -4.98 105.19 105.65 1whw n GLY 80 Ca 0.05 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.45 0.32 1.61 -0.12 -1.26 -1.34 117.98 114.74 1whw s PHE 81 Ca 0.00 0.70 -0.16 0.00 -0.05 0.00 0.00 56.93 57.42 1whw s PHE 81 Cb 0.00 0.29 0.03 0.00 -0.63 0.00 0.00 43.02 42.71 1whw s PHE 81 CO 0.00 -0.54 0.69 0.00 -0.05 0.00 0.00 175.22 175.31 1whw s ALA 82 N -1.51 -0.73 -0.12 1.99 0.00 -0.49 -4.21 121.76 116.69 1whw s ALA 82 Ca -0.11 -0.66 -0.01 0.00 0.00 0.00 0.00 51.96 51.18 1whw s ALA 82 Cb -0.02 0.84 0.04 0.00 0.00 0.00 0.00 23.12 23.98 1whw s ALA 82 CO 0.06 -0.97 -0.01 -0.06 0.00 0.00 0.00 175.76 174.77 1whw s PHE 83 N -3.27 1.06 -0.13 0.00 0.08 -0.63 -2.89 117.98 112.21 1whw s PHE 83 Ca 0.16 -0.56 -0.04 0.00 0.12 0.00 0.00 56.93 56.60 1whw s PHE 83 Cb -0.04 -1.01 -0.04 0.00 -0.57 0.00 0.00 43.02 41.36 1whw s PHE 83 CO 0.10 -0.47 0.03 0.08 -0.10 0.00 0.00 175.22 174.87 1whw s VAL 84 N 1.85 4.57 -0.30 -0.44 1.01 -1.04 -1.58 120.40 124.47 1whw s VAL 84 Ca 0.03 -0.14 0.02 0.00 0.00 0.00 0.00 61.98 61.89 1whw s VAL 84 Cb -0.14 -2.98 0.09 0.00 0.00 0.00 0.00 36.38 33.35 1whw s VAL 84 CO -0.07 0.55 0.03 -0.89 0.00 0.00 0.00 175.10 174.72 1whw s THR 85 N -0.41 1.67 0.57 3.92 2.01 -0.77 -0.69 115.64 121.92 1whw s THR 85 Ca 0.09 -1.73 -0.18 0.00 0.31 0.00 0.00 61.69 60.18 1whw s THR 85 Cb -0.12 -2.13 -0.05 0.00 0.01 0.00 0.00 72.50 70.21 1whw s THR 85 CO 0.02 -0.46 1.08 -0.36 -0.69 0.00 0.00 174.62 174.21 1whw s PHE 86 N 1.25 2.86 0.08 4.92 0.08 0.35 -0.86 117.98 126.66 1whw s PHE 86 Ca 0.05 1.54 -0.17 0.00 0.12 0.00 0.00 56.93 58.47 1whw s PHE 86 Cb -0.18 -3.11 -0.10 0.00 -0.57 0.00 0.00 43.02 39.06 1whw s PHE 86 CO -0.12 -1.23 1.41 0.52 -0.10 0.00 0.00 175.22 175.69 1whw h MET 87 N 0.81 0.55 -6.53 0.44 2.86 -1.67 -3.27 114.93 108.13 1whw h MET 87 Ca -0.48 -0.27 -0.68 0.00 -2.06 0.00 0.00 59.70 56.20 1whw h MET 87 Cb 1.23 -0.00 -0.22 0.00 0.06 0.00 0.00 31.60 32.68 1whw h MET 87 CO 0.57 0.85 -0.79 -0.06 1.06 0.00 0.00 176.91 178.54 1whw s PHE 88 N -4.44 2.60 0.26 -0.22 0.08 -1.26 -4.74 117.98 110.27 1whw s PHE 88 Ca -0.13 -0.23 0.04 0.00 0.12 0.00 0.00 56.93 56.73 1whw s PHE 88 Cb 0.07 -1.49 0.34 0.00 -0.57 0.00 0.00 43.02 41.37 1whw s PHE 88 CO 0.79 0.26 1.64 -1.00 -0.10 0.00 0.00 175.22 176.81 1whw h PRO 89 N 4.57 0.34 -0.22 0.24 0.13 -1.86 -2.62 132.00 132.57 1whw h PRO 89 Ca -0.48 -0.18 -0.00 0.00 -0.87 0.00 0.00 66.00 64.47 1whw h PRO 89 Cb 1.16 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 1whw h PRO 89 CO 0.48 0.73 0.12 1.05 -0.23 0.00 0.00 178.00 180.15 1whw h GLU 90 N 0.27 0.30 0.04 0.86 4.11 -1.96 -2.23 114.58 115.98 1whw h GLU 90 Ca 0.02 -0.02 -0.08 0.00 0.07 0.00 0.00 59.36 59.34 1whw h GLU 90 Cb 0.91 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.10 1whw h GLU 90 CO 0.08 0.23 -0.41 0.45 0.07 0.00 0.00 179.01 179.43 1whw h HIS 91 N 0.31 0.17 -1.01 2.06 3.86 -1.92 -3.23 115.15 115.40 1whw h HIS 91 Ca 0.08 -0.12 0.23 0.00 -1.16 0.00 0.00 60.37 59.39 1whw h HIS 91 Cb 0.02 -0.01 -0.11 0.00 1.06 0.00 0.00 27.41 28.37 1whw h HIS 91 CO 0.00 1.16 0.62 0.00 0.86 0.00 0.00 177.93 180.57 1whw h ALA 92 N -0.02 1.88 0.06 2.45 0.00 -1.27 -0.86 119.26 121.50 1whw h ALA 92 Ca -0.09 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1whw h ALA 92 Cb 1.24 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1whw h ALA 92 CO 0.02 -0.29 -0.03 0.28 0.00 0.00 0.00 179.25 179.24 1whw h VAL 93 N 0.59 1.12 -0.99 0.00 2.07 -1.52 -0.29 116.25 117.24 1whw h VAL 93 Ca 0.60 -0.59 0.13 0.00 0.82 0.00 0.00 66.70 67.65 1whw h VAL 93 Cb 1.17 1.51 -0.09 0.00 -1.52 0.00 0.00 31.29 32.36 1whw h VAL 93 CO -0.38 0.15 0.61 0.50 0.02 0.00 0.00 177.57 178.47 1whw h LYS 94 N -0.34 0.91 0.15 1.57 3.64 -1.21 -1.49 116.57 119.80 1whw h LYS 94 Ca -0.01 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.31 1whw h LYS 94 Cb 0.30 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 31.92 1whw h LYS 94 CO 0.01 0.60 -0.07 0.00 -2.27 0.00 0.00 179.45 177.72 1whw h ALA 95 N 1.55 -0.20 -0.06 5.00 0.00 -1.18 -2.55 119.26 121.84 1whw h ALA 95 Ca 0.51 -0.23 0.02 0.00 0.00 0.00 0.00 54.91 55.21 1whw h ALA 95 Cb 0.56 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 1whw h ALA 95 CO -0.29 -0.35 0.36 -0.92 0.00 0.00 0.00 179.25 178.05 1whw h TYR 96 N -0.72 0.00 0.18 0.00 3.20 -0.61 0.74 116.97 119.77 1whw h TYR 96 Ca -0.02 0.00 -0.34 0.00 3.14 0.00 0.00 58.73 61.51 1whw h TYR 96 Cb 0.52 0.00 0.01 0.00 1.54 0.00 0.00 36.73 38.80 1whw h TYR 96 CO 0.08 0.00 -1.66 0.00 -1.64 0.00 0.00 178.16 174.93 1whw h ALA 97 N 1.34 0.12 0.00 1.82 0.00 -1.16 -3.28 119.26 118.11 1whw h ALA 97 Ca 0.03 -1.10 -0.01 0.00 0.00 0.00 0.00 54.91 53.83 1whw h ALA 97 Cb 0.75 0.43 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 1whw h ALA 97 CO -0.00 0.95 -0.28 0.93 0.00 0.00 0.00 179.25 180.85 1whw h GLU 98 N 0.04 0.00 -0.33 0.00 5.08 -0.39 -3.40 114.58 115.58 1whw h GLU 98 Ca -0.33 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.07 1whw h GLU 98 Cb 2.05 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 31.24 1whw h GLU 98 CO 0.17 0.07 -0.38 0.28 -1.00 0.00 0.00 179.01 178.15 1whw h VAL 99 N -1.00 0.00 0.00 3.13 2.07 0.12 -3.39 116.25 117.18 1whw h VAL 99 Ca -0.01 0.00 -0.36 0.00 0.82 0.00 0.00 66.70 67.15 1whw h VAL 99 Cb 0.31 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 29.99 1whw h VAL 99 CO -0.01 0.00 1.58 -0.67 0.02 0.00 0.00 177.57 178.49 1whw n ASP 100 N -4.49 -0.47 0.00 0.57 2.03 -1.24 0.20 116.55 113.16 1whw n ASP 100 Ca -0.02 -0.14 0.00 0.00 0.52 0.00 0.00 54.79 55.15 1whw n ASP 100 Cb 0.22 -0.61 0.00 0.00 -0.72 0.00 0.00 41.12 40.01 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 5.02 1.37 3.64 0.27 0.00 -0.94 -4.94 105.19 109.62 1whw n GLY 101 Ca 0.56 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.23 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 -0.03 3.95 0.28 1.61 -2.07 0.55 -4.93 119.66 119.03 1whw s GLN 102 Ca 0.00 -0.34 -0.28 0.00 -1.82 0.00 0.00 55.36 52.91 1whw s GLN 102 Cb 0.00 -3.20 -0.09 0.00 -1.09 0.00 0.00 33.01 28.63 1whw s GLN 102 CO 0.00 0.29 0.95 0.08 -1.32 0.00 0.00 175.29 175.29 1whw s VAL 103 N 0.33 4.10 -0.23 3.63 1.01 -1.26 -1.96 120.40 126.01 1whw s VAL 103 Ca 0.03 1.94 -0.04 0.00 0.00 0.00 0.00 61.98 63.91 1whw s VAL 103 Cb -0.12 -4.17 0.08 0.00 0.00 0.00 0.00 36.38 32.17 1whw s VAL 103 CO 0.00 0.33 0.11 0.12 0.00 0.00 0.00 175.10 175.66 1whw s PHE 104 N -1.37 0.29 -1.86 5.22 5.36 -0.26 -4.83 117.98 120.52 1whw s PHE 104 Ca 0.45 -0.61 0.00 0.00 -0.96 0.00 0.00 56.93 55.81 1whw s PHE 104 Cb -0.23 -0.81 0.00 0.00 -0.34 0.00 0.00 43.02 41.64 1whw s PHE 104 CO 0.29 -0.67 0.00 1.04 -1.46 0.00 0.00 175.22 174.42 1whw n GLN 105 N 5.25 -1.59 -1.35 10.12 6.02 -1.26 -1.99 117.38 132.58 1whw n GLN 105 Ca -0.07 1.05 0.00 0.00 -0.01 0.00 0.00 57.00 57.98 1whw n GLN 105 Cb 0.46 -5.63 0.00 0.00 1.02 0.00 0.00 30.24 26.09 1whw n GLN 105 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1whw n GLY 106 N -0.88 0.96 2.77 1.08 0.00 -1.26 -5.03 105.19 102.83 1whw n GLY 106 Ca -0.23 -0.54 -0.21 0.00 0.00 0.00 0.00 46.02 45.03 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 -2.98 0.47 -0.70 1.61 1.81 -0.84 -5.06 118.95 113.25 1whw s ARG 107 Ca 0.00 0.13 -0.26 0.00 -1.72 0.00 0.00 55.73 53.88 1whw s ARG 107 Cb 0.00 -0.81 -0.01 0.00 -0.45 0.00 0.00 34.95 33.68 1whw s ARG 107 CO 0.00 -0.26 1.74 -1.64 -0.68 0.00 0.00 175.30 174.46 1whw s MET 108 N 1.76 2.77 -0.20 3.54 -1.94 -1.26 -1.11 119.30 122.85 1whw s MET 108 Ca 0.01 0.24 -0.29 0.00 -1.71 0.00 0.00 55.69 53.94 1whw s MET 108 Cb -0.13 -4.49 -0.02 0.00 2.01 0.00 0.00 34.83 32.21 1whw s MET 108 CO -0.04 -2.69 1.36 -0.51 -0.01 0.00 0.00 175.02 173.13 1whw s LEU 109 N 8.41 4.07 -0.12 -0.03 1.43 -0.83 -4.64 118.68 126.96 1whw s LEU 109 Ca 0.60 1.60 -0.06 0.00 -1.03 0.00 0.00 54.13 55.24 1whw s LEU 109 Cb -0.10 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.54 1whw s LEU 109 CO 0.15 -0.94 0.10 -1.00 0.23 0.00 0.00 176.35 174.89 1whw s HIS 110 N 4.03 3.45 -0.09 0.29 3.76 -1.12 -2.21 115.29 123.40 1whw s HIS 110 Ca 0.59 0.39 0.00 0.00 -0.15 0.00 0.00 55.06 55.90 1whw s HIS 110 Cb -0.22 -1.94 0.02 0.00 1.11 0.00 0.00 32.58 31.56 1whw s HIS 110 CO 0.20 0.58 -0.08 0.08 -0.85 0.00 0.00 174.74 174.68 1whw s VAL 111 N -0.74 0.94 0.03 -0.90 1.01 -1.26 -1.97 120.40 117.50 1whw s VAL 111 Ca 0.13 -0.28 0.07 0.00 0.00 0.00 0.00 61.98 61.90 1whw s VAL 111 Cb -0.12 -0.94 -0.03 0.00 0.00 0.00 0.00 36.38 35.29 1whw s VAL 111 CO 0.03 0.34 -0.19 -0.76 0.00 0.00 0.00 175.10 174.51 1whw s LEU 112 N 1.35 2.53 0.18 3.92 2.01 -0.49 -4.81 118.68 123.37 1whw s LEU 112 Ca -0.02 -0.43 -0.30 0.00 0.01 0.00 0.00 54.13 53.39 1whw s LEU 112 Cb -0.14 -1.48 -0.08 0.00 0.01 0.00 0.00 46.19 44.50 1whw s LEU 112 CO -0.04 0.27 1.31 -2.16 1.01 0.00 0.00 176.35 176.75 1whw s PRO 113 N -1.28 4.38 -0.09 1.29 0.04 -1.26 -2.44 135.00 135.64 1whw s PRO 113 Ca 0.14 2.04 -0.04 0.00 0.04 0.00 0.00 61.00 63.18 1whw s PRO 113 Cb -0.10 -3.21 0.05 0.00 0.04 0.00 0.00 34.50 31.27 1whw s PRO 113 CO 0.04 -0.27 0.20 0.45 0.04 0.00 0.00 177.00 177.45 1whw s SER 114 N 0.46 0.05 0.23 6.66 0.15 -1.26 -4.92 113.70 115.07 1whw s SER 114 Ca 0.58 0.42 0.02 0.00 0.70 0.00 0.00 55.95 57.66 1whw s SER 114 Cb -0.36 0.34 -0.05 0.00 -1.71 0.00 0.00 66.02 64.24 1whw s SER 114 CO 0.37 -0.18 0.05 0.42 1.20 0.00 0.00 173.24 175.09 1whw s THR 115 N 1.56 0.70 -0.34 6.45 -4.23 -1.26 -4.56 115.64 113.95 1whw s THR 115 Ca -0.06 -2.00 -0.27 0.00 -1.18 0.00 0.00 61.69 58.18 1whw s THR 115 Cb -0.11 -2.42 -0.05 0.00 1.34 0.00 0.00 72.50 71.25 1whw s THR 115 CO -0.07 -0.21 2.24 -0.63 -0.54 0.00 0.00 174.62 175.41 1whw s ILE 116 N -3.65 3.06 -1.09 2.99 1.01 -1.26 -4.86 121.20 117.40 1whw s ILE 116 Ca 0.32 0.05 -0.23 0.00 0.00 0.00 0.00 60.65 60.79 1whw s ILE 116 Cb 0.07 -3.11 -0.05 0.00 0.01 0.00 0.00 42.46 39.38 1whw s ILE 116 CO 0.10 -0.08 1.89 -0.54 0.00 0.00 0.00 174.94 176.30 1whw s LYS 117 N 7.02 2.72 -0.29 2.79 1.02 -1.26 -4.82 119.74 126.92 1whw s LYS 117 Ca 0.96 -0.94 -0.14 0.00 0.02 0.00 0.00 55.97 55.87 1whw s LYS 117 Cb -0.25 -5.22 0.11 0.00 -0.52 0.00 0.00 37.83 31.95 1whw s LYS 117 CO 0.31 -3.51 0.73 0.21 -0.92 0.00 0.00 175.35 172.17 1whw s LYS 118 N 6.36 0.61 -1.09 1.68 2.36 -1.26 -4.97 119.74 123.43 1whw s LYS 118 Ca 0.66 1.20 -0.01 0.00 -2.55 0.00 0.00 55.97 55.28 1whw s LYS 118 Cb -0.02 0.36 -0.01 0.00 -1.05 0.00 0.00 37.83 37.11 1whw s LYS 118 CO 0.06 -0.15 0.92 -1.91 1.55 0.00 0.00 175.35 175.82 1whw n GLU 119 N 4.61 -5.54 -0.04 4.03 2.13 -1.26 -4.95 120.64 119.61 1whw n GLU 119 Ca -0.17 0.79 -0.07 0.00 0.66 0.00 0.00 57.16 58.37 1whw n GLU 119 Cb 0.56 -5.61 -0.04 0.00 0.27 0.00 0.00 31.44 26.62 1whw n GLU 119 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1whw n ALA 120 N -3.78 2.01 -1.87 4.31 0.00 -1.26 -4.72 120.51 115.19 1whw n ALA 120 Ca -0.24 -0.37 -0.32 0.00 0.00 0.00 0.00 53.44 52.52 1whw n ALA 120 Cb 0.65 0.33 0.04 0.00 0.00 0.00 0.00 19.45 20.47 1whw n ALA 120 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1whw n SER 121 N -2.96 6.41 -4.77 0.00 2.88 -1.26 -5.03 113.62 108.88 1whw n SER 121 Ca -0.16 -3.78 -0.37 0.00 -1.33 0.00 0.00 58.87 53.23 1whw n SER 121 Cb 0.65 -0.74 -0.03 0.00 -0.75 0.00 0.00 64.21 63.34 1whw n SER 121 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1whw s GLN 122 N -3.78 4.06 -0.12 -1.46 -1.52 -1.26 -4.98 119.66 110.60 1whw s GLN 122 Ca 0.55 1.68 -0.12 0.00 -1.95 0.00 0.00 55.36 55.52 1whw s GLN 122 Cb 0.45 -2.58 -0.26 0.00 -0.22 0.00 0.00 33.01 30.40 1whw s GLN 122 CO -0.13 -0.27 0.44 0.77 -0.25 0.00 0.00 175.29 175.84 1whw h SER 123 N 2.49 0.38 -3.60 5.90 0.02 -2.02 -3.42 113.55 113.30 1whw h SER 123 Ca -0.49 -0.86 -0.73 0.00 -0.84 0.00 0.00 61.79 58.87 1whw h SER 123 Cb 1.23 -0.12 -0.33 0.00 0.14 0.00 0.00 62.40 63.32 1whw h SER 123 CO 0.62 1.74 -0.01 -0.83 -1.14 0.00 0.00 176.83 177.21 1whw s GLY 124 N -5.25 2.95 0.13 -3.77 0.00 -1.26 -4.88 107.32 95.23 1whw s GLY 124 Ca -0.22 -3.67 -0.12 0.00 0.00 0.00 0.00 44.72 40.70 1whw s GLY 124 CO 0.75 1.21 1.46 -0.56 0.00 0.00 0.00 173.10 175.96 1whw h PRO 125 N 6.55 0.85 -6.25 2.90 0.13 -2.02 -3.45 132.00 130.72 1whw h PRO 125 Ca 0.12 -0.45 -0.58 0.00 -0.87 0.00 0.00 66.00 64.23 1whw h PRO 125 Cb 0.88 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.94 1whw h PRO 125 CO 0.85 1.09 -0.60 0.45 -0.23 0.00 0.00 178.00 179.55 1whw s SER 126 N -6.72 5.22 0.16 1.44 0.15 -1.26 -5.03 113.70 107.66 1whw s SER 126 Ca -0.12 -0.24 -0.21 0.00 0.70 0.00 0.00 55.95 56.08 1whw s SER 126 Cb 0.10 -1.27 0.06 0.00 -1.71 0.00 0.00 66.02 63.20 1whw s SER 126 CO 0.86 0.07 1.62 0.28 1.20 0.00 0.00 173.24 177.28 1whw h SER 127 N 2.47 -0.80 0.00 5.45 0.02 -2.03 -3.53 113.55 115.13 1whw h SER 127 Ca -0.47 0.15 0.00 0.00 -0.84 0.00 0.00 61.79 60.63 1whw h SER 127 Cb 1.20 0.39 0.00 0.00 0.14 0.00 0.00 62.40 64.13 1whw h SER 127 CO 0.61 -0.27 0.00 0.61 -1.14 0.00 0.00 176.83 176.64