#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 1.48 -0.23 1.61 0.01 -1.26 -5.14 113.70 110.17 1whw s SER 31 Ca 0.00 -0.27 -0.25 0.00 1.31 0.00 0.00 55.95 56.74 1whw s SER 31 Cb 0.00 -0.15 0.07 0.00 0.21 0.00 0.00 66.02 66.15 1whw s SER 31 CO 0.00 0.12 0.68 -0.94 0.41 0.00 0.00 173.24 173.51 1whw s SER 32 N -0.47 -0.70 -0.39 2.44 1.04 -1.26 -5.09 113.70 109.27 1whw s SER 32 Ca 0.04 1.28 0.11 0.00 0.48 0.00 0.00 55.95 57.86 1whw s SER 32 Cb -0.05 1.28 0.37 0.00 0.10 0.00 0.00 66.02 67.71 1whw s SER 32 CO -0.00 -0.28 0.99 0.61 0.98 0.00 0.00 173.24 175.53 1whw n GLY 33 N 2.48 1.95 0.26 7.32 0.00 -1.26 -4.98 105.19 110.96 1whw n GLY 33 Ca -0.15 -0.85 0.03 0.00 0.00 0.00 0.00 46.02 45.06 1whw n GLY 33 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1whw h SER 34 N 2.85 -0.35 -4.13 1.61 0.02 -2.06 -3.41 113.55 108.09 1whw h SER 34 Ca -0.06 0.18 -0.49 0.00 -0.84 0.00 0.00 61.79 60.58 1whw h SER 34 Cb 1.10 0.33 0.06 0.00 0.14 0.00 0.00 62.40 64.03 1whw h SER 34 CO 0.30 -0.16 0.40 -0.55 -1.14 0.00 0.00 176.83 175.67 1whw s SER 35 N -5.21 5.79 0.00 3.07 0.15 -1.26 -4.66 113.70 111.58 1whw s SER 35 Ca -0.14 1.99 0.00 0.00 0.70 0.00 0.00 55.95 58.51 1whw s SER 35 Cb 0.21 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.96 1whw s SER 35 CO 0.75 -1.17 0.00 0.61 1.20 0.00 0.00 173.24 174.63 1whw n GLY 36 N -0.34 0.94 2.37 9.45 0.00 -1.26 -5.05 105.19 111.30 1whw n GLY 36 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 1whw n GLY 36 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whw n SER 37 N 0.00 -2.40 -1.39 1.61 2.88 -1.26 -4.45 113.62 108.60 1whw n SER 37 Ca 0.00 0.53 -0.05 0.00 -1.33 0.00 0.00 58.87 58.02 1whw n SER 37 Cb 0.00 -0.63 0.02 0.00 -0.75 0.00 0.00 64.21 62.86 1whw n SER 37 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whw n GLY 38 N 1.76 2.70 3.74 0.46 0.00 -1.24 -4.85 105.19 107.76 1whw n GLY 38 Ca 0.07 -0.27 -0.41 0.00 0.00 0.00 0.00 46.02 45.40 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 -0.61 4.58 -0.09 1.61 6.06 -1.26 -0.67 118.95 128.58 1whw s ARG 39 Ca 0.10 1.74 -0.05 0.00 -2.50 0.00 0.00 55.73 55.02 1whw s ARG 39 Cb 0.08 -3.27 0.04 0.00 0.06 0.00 0.00 34.95 31.86 1whw s ARG 39 CO 0.01 0.05 0.20 -0.51 -2.50 0.00 0.00 175.30 172.55 1whw s LEU 40 N -0.35 0.73 -0.12 -0.88 1.43 -0.40 -4.02 118.68 115.07 1whw s LEU 40 Ca 0.50 0.42 -0.18 0.00 -1.03 0.00 0.00 54.13 53.84 1whw s LEU 40 Cb -0.30 0.61 -0.04 0.00 0.03 0.00 0.00 46.19 46.49 1whw s LEU 40 CO 0.35 -0.13 0.49 0.12 0.23 0.00 0.00 176.35 177.40 1whw s PHE 41 N 0.92 3.51 0.07 0.29 5.36 -1.06 -2.37 117.98 124.69 1whw s PHE 41 Ca -0.07 0.90 0.05 0.00 -0.96 0.00 0.00 56.93 56.85 1whw s PHE 41 Cb -0.08 -2.56 -0.03 0.00 -0.34 0.00 0.00 43.02 40.01 1whw s PHE 41 CO -0.05 0.16 -0.14 0.08 -1.46 0.00 0.00 175.22 173.80 1whw s VAL 42 N 0.66 1.08 0.25 3.12 1.01 -1.02 -1.59 120.40 123.92 1whw s VAL 42 Ca 0.26 -1.27 -0.08 0.00 0.00 0.00 0.00 61.98 60.90 1whw s VAL 42 Cb -0.15 -1.04 -0.01 0.00 0.00 0.00 0.00 36.38 35.18 1whw s VAL 42 CO 0.10 -0.22 0.38 0.00 0.00 0.00 0.00 175.10 175.37 1whw s ARG 43 N -1.68 1.51 -0.50 2.72 1.70 -0.76 -2.25 118.95 119.69 1whw s ARG 43 Ca -0.02 -1.44 -0.01 0.00 -0.47 0.00 0.00 55.73 53.78 1whw s ARG 43 Cb -0.10 0.41 -0.01 0.00 -0.57 0.00 0.00 34.95 34.68 1whw s ARG 43 CO 0.02 -0.60 0.43 -1.71 -1.08 0.00 0.00 175.30 172.36 1whw n ASN 44 N -0.52 -2.94 -4.38 -2.89 5.15 0.15 -2.51 115.26 107.32 1whw n ASN 44 Ca -0.00 -0.29 -0.43 0.00 -0.60 0.00 0.00 54.58 53.25 1whw n ASN 44 Cb 0.63 -2.57 -0.09 0.00 -0.53 0.00 0.00 39.78 37.23 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 -3.99 5.38 -0.42 1.20 2.01 -1.11 -4.46 118.68 117.28 1whw s LEU 45 Ca 0.09 -1.24 -0.45 0.00 0.01 0.00 0.00 54.13 52.54 1whw s LEU 45 Cb -0.01 -2.13 -0.19 0.00 0.01 0.00 0.00 46.19 43.87 1whw s LEU 45 CO 0.32 -0.57 1.63 -0.24 1.01 0.00 0.00 176.35 178.50 1whw n SER 46 N 5.13 1.51 -0.16 2.29 2.88 -1.26 -4.35 113.62 119.66 1whw n SER 46 Ca -0.12 1.16 0.29 0.00 -1.33 0.00 0.00 58.87 58.87 1whw n SER 46 Cb 0.44 -0.96 0.71 0.00 -0.75 0.00 0.00 64.21 63.66 1whw n SER 46 CO 0.00 0.00 0.00 1.88 -1.23 0.00 0.00 175.04 175.69 1whw h TYR 47 N 5.57 0.00 -0.43 0.66 0.05 -1.96 0.43 116.97 121.30 1whw h TYR 47 Ca -0.45 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.32 1whw h TYR 47 Cb 1.36 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 39.08 1whw h TYR 47 CO 0.68 0.00 0.20 1.79 -1.05 0.00 0.00 178.16 179.79 1whw h THR 48 N 0.00 1.15 -4.19 -2.88 1.35 -1.97 -3.44 112.91 102.93 1whw h THR 48 Ca 0.42 -0.42 -0.52 0.00 -0.55 0.00 0.00 66.41 65.34 1whw h THR 48 Cb 1.87 0.60 0.13 0.00 -1.73 0.00 0.00 68.15 69.02 1whw h THR 48 CO -0.00 0.17 0.38 -0.44 -0.25 0.00 0.00 175.52 175.37 1whw s SER 49 N -6.66 4.63 0.27 5.36 0.01 0.15 -5.05 113.70 112.41 1whw s SER 49 Ca -0.08 2.16 0.12 0.00 1.31 0.00 0.00 55.95 59.45 1whw s SER 49 Cb 0.17 -2.57 -0.05 0.00 0.21 0.00 0.00 66.02 63.78 1whw s SER 49 CO 0.75 -1.96 -0.20 -0.55 0.41 0.00 0.00 173.24 171.69 1whw s SER 50 N -2.35 3.47 0.32 2.44 0.15 -1.26 -4.98 113.70 111.49 1whw s SER 50 Ca 0.70 -1.02 0.05 0.00 0.70 0.00 0.00 55.95 56.38 1whw s SER 50 Cb -0.24 -0.28 0.85 0.00 -1.71 0.00 0.00 66.02 64.64 1whw s SER 50 CO 0.44 0.02 1.56 1.21 1.20 0.00 0.00 173.24 177.67 1whw n GLU 51 N -0.54 -0.08 0.02 5.44 2.13 -1.26 0.47 120.64 126.83 1whw n GLU 51 Ca -0.06 1.48 -0.12 0.00 0.66 0.00 0.00 57.16 59.12 1whw n GLU 51 Cb 0.60 -2.39 -0.07 0.00 0.27 0.00 0.00 31.44 29.85 1whw n GLU 51 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1whw h GLU 52 N 0.00 0.03 -1.18 5.31 4.81 -2.00 -2.16 114.58 119.40 1whw h GLU 52 Ca 0.64 -0.00 0.34 0.00 -0.13 0.00 0.00 59.36 60.20 1whw h GLU 52 Cb 1.40 -0.01 -0.06 0.00 0.63 0.00 0.00 28.75 30.71 1whw h GLU 52 CO -0.91 0.09 0.83 -0.44 -0.73 0.00 0.00 179.01 177.84 1whw h ASP 53 N -0.03 0.11 0.01 1.04 3.32 -0.36 0.04 116.42 120.54 1whw h ASP 53 Ca 0.01 0.02 -0.00 0.00 0.02 0.00 0.00 57.03 57.08 1whw h ASP 53 Cb 0.06 0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.62 1whw h ASP 53 CO -0.00 0.01 -0.01 -0.07 -1.72 0.00 0.00 179.24 177.45 1whw h LEU 54 N 0.09 -0.02 -0.20 1.55 3.38 -0.95 -2.93 115.31 116.23 1whw h LEU 54 Ca 0.59 -0.78 0.06 0.00 0.09 0.00 0.00 57.88 57.84 1whw h LEU 54 Cb 2.15 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 42.83 1whw h LEU 54 CO -0.09 0.82 -0.24 -0.33 0.09 0.00 0.00 178.44 178.69 1whw h GLU 55 N -0.90 -0.26 -0.22 1.13 5.08 -0.47 0.16 114.58 119.10 1whw h GLU 55 Ca -0.00 0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.40 1whw h GLU 55 Cb 0.79 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.09 1whw h GLU 55 CO 0.00 -0.18 0.15 0.87 -1.00 0.00 0.00 179.01 178.86 1whw h LYS 56 N -0.27 0.17 0.42 2.33 1.57 -1.30 0.93 116.57 120.42 1whw h LYS 56 Ca 0.12 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.87 1whw h LYS 56 Cb 0.46 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.74 1whw h LYS 56 CO -0.36 0.11 -0.20 1.25 -0.57 0.00 0.00 179.45 179.69 1whw h LEU 57 N 0.18 -0.47 0.38 2.94 5.85 -0.78 -3.07 115.31 120.33 1whw h LEU 57 Ca 0.09 -0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.76 1whw h LEU 57 Cb 0.15 0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.31 1whw h LEU 57 CO -0.02 -0.04 -0.18 -0.26 -0.34 0.00 0.00 178.44 177.60 1whw h PHE 58 N -1.11 -0.47 -0.86 1.25 0.04 -0.60 -3.29 116.94 111.89 1whw h PHE 58 Ca -0.06 -0.01 0.17 0.00 2.80 0.00 0.00 57.97 60.87 1whw h PHE 58 Cb 0.48 0.16 -0.16 0.00 2.20 0.00 0.00 35.95 38.62 1whw h PHE 58 CO 0.01 -0.18 -0.24 0.45 -0.60 0.00 0.00 178.31 177.75 1whw n SER 59 N -5.12 -0.36 -0.30 2.17 2.88 0.32 0.84 113.62 114.05 1whw n SER 59 Ca -0.08 1.49 0.18 0.00 -1.33 0.00 0.00 58.87 59.13 1whw n SER 59 Cb 0.25 -0.43 0.34 0.00 -0.75 0.00 0.00 64.21 63.63 1whw n SER 59 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1whw n ALA 60 N -3.65 0.60 -0.21 -1.46 0.00 -1.16 0.19 120.51 114.82 1whw n ALA 60 Ca 0.13 0.94 -0.09 0.00 0.00 0.00 0.00 53.44 54.42 1whw n ALA 60 Cb 0.41 -0.76 0.02 0.00 0.00 0.00 0.00 19.45 19.13 1whw n ALA 60 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.50 179.38 1whw h TYR 61 N 0.00 1.04 -2.30 0.00 -1.99 0.28 -3.48 116.97 110.52 1whw h TYR 61 Ca 0.61 -0.14 0.22 0.00 2.00 0.00 0.00 58.73 61.41 1whw h TYR 61 Cb 1.39 -0.28 -0.06 0.00 2.00 0.00 0.00 36.73 39.77 1whw h TYR 61 CO -0.32 0.90 0.66 0.20 -0.00 0.00 0.00 178.16 179.60 1whw s GLY 62 N -3.40 -0.04 -0.01 3.88 0.00 0.50 -4.98 107.32 103.27 1whw s GLY 62 Ca -0.12 -0.08 -0.30 0.00 0.00 0.00 0.00 44.72 44.22 1whw s GLY 62 CO 0.83 2.43 1.46 2.56 0.00 0.00 0.00 173.10 180.37 1whw s PRO 63 N -2.33 4.26 0.59 2.90 0.04 -1.26 -4.07 135.00 135.13 1whw s PRO 63 Ca 0.21 2.02 -0.08 0.00 0.04 0.00 0.00 61.00 63.19 1whw s PRO 63 Cb -0.01 -3.64 -0.02 0.00 0.04 0.00 0.00 34.50 30.87 1whw s PRO 63 CO 0.03 -0.64 0.94 -0.51 0.04 0.00 0.00 177.00 176.86 1whw s LEU 64 N 2.69 3.29 -0.01 -3.56 1.43 -1.26 -0.70 118.68 120.57 1whw s LEU 64 Ca 0.66 1.05 0.00 0.00 -1.03 0.00 0.00 54.13 54.81 1whw s LEU 64 Cb -0.32 -3.97 -0.00 0.00 0.03 0.00 0.00 46.19 41.92 1whw s LEU 64 CO 0.27 -0.91 -0.00 -1.54 0.23 0.00 0.00 176.35 174.39 1whw n SER 65 N -2.61 4.21 -3.57 2.29 3.41 0.90 -4.50 113.62 113.76 1whw n SER 65 Ca 0.04 -0.00 -0.16 0.00 -0.26 0.00 0.00 58.87 58.48 1whw n SER 65 Cb 0.56 0.14 -0.07 0.00 -0.26 0.00 0.00 64.21 64.58 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1whw s GLU 66 N -2.01 0.96 0.03 4.33 2.12 -1.02 -5.04 118.70 118.06 1whw s GLU 66 Ca -0.01 0.44 0.03 0.00 0.36 0.00 0.00 54.97 55.80 1whw s GLU 66 Cb 0.00 0.45 -0.02 0.00 0.26 0.00 0.00 34.13 34.83 1whw s GLU 66 CO 0.02 -0.25 -0.11 -1.17 -0.54 0.00 0.00 175.26 173.21 1whw s LEU 67 N -0.72 2.14 -0.28 2.70 2.96 -1.26 -1.61 118.68 122.60 1whw s LEU 67 Ca -0.08 -0.38 -0.02 0.00 -0.22 0.00 0.00 54.13 53.44 1whw s LEU 67 Cb -0.02 -0.43 0.09 0.00 0.50 0.00 0.00 46.19 46.33 1whw s LEU 67 CO 0.07 -0.01 0.08 -2.28 -1.32 0.00 0.00 176.35 172.90 1whw s HIS 68 N -0.77 1.42 -0.50 5.38 5.65 -0.97 -5.02 115.29 120.49 1whw s HIS 68 Ca -0.01 -1.45 0.01 0.00 0.25 0.00 0.00 55.06 53.86 1whw s HIS 68 Cb -0.07 -1.47 0.13 0.00 -1.18 0.00 0.00 32.58 29.99 1whw s HIS 68 CO 0.01 -0.81 0.26 -0.47 -0.65 0.00 0.00 174.74 173.07 1whw s TYR 69 N 1.72 3.42 0.50 3.88 5.04 -1.26 -2.51 117.35 128.14 1whw s TYR 69 Ca 0.07 -2.91 -0.21 0.00 -2.44 0.00 0.00 57.07 51.58 1whw s TYR 69 Cb -0.17 -3.00 -0.07 0.00 0.35 0.00 0.00 41.96 39.07 1whw s TYR 69 CO -0.22 -0.84 1.15 -1.25 -1.34 0.00 0.00 175.55 173.04 1whw s PRO 70 N 0.22 3.54 0.01 4.97 0.04 -1.26 -5.05 135.00 137.47 1whw s PRO 70 Ca 0.14 1.69 0.00 0.00 0.04 0.00 0.00 61.00 62.87 1whw s PRO 70 Cb -0.23 -2.19 -0.01 0.00 0.04 0.00 0.00 34.50 32.12 1whw s PRO 70 CO -0.03 -0.71 -0.01 0.42 0.04 0.00 0.00 177.00 176.71 1whw s ILE 71 N -1.67 0.04 0.17 0.56 -1.09 -1.26 -4.13 121.20 113.82 1whw s ILE 71 Ca 0.69 -0.30 -0.31 0.00 -2.23 0.00 0.00 60.65 58.50 1whw s ILE 71 Cb -0.26 -0.10 -0.09 0.00 -1.58 0.00 0.00 42.46 40.44 1whw s ILE 71 CO 0.30 -0.16 1.36 -0.62 -1.23 0.00 0.00 174.94 174.59 1whw s ASP 72 N -0.48 6.84 0.00 3.58 2.15 0.57 -4.85 116.67 124.48 1whw s ASP 72 Ca -0.05 2.40 0.24 0.00 0.43 0.00 0.00 52.55 55.57 1whw s ASP 72 Cb -0.03 -2.60 1.19 0.00 -0.30 0.00 0.00 42.92 41.18 1whw s ASP 72 CO -0.00 -0.61 1.80 -1.20 -0.17 0.00 0.00 175.17 174.99 1whw n SER 73 N 3.22 0.00 -0.06 -0.34 7.64 -1.26 -0.27 113.62 122.55 1whw n SER 73 Ca 0.09 0.04 -0.12 0.00 1.01 0.00 0.00 58.87 59.88 1whw n SER 73 Cb 0.42 -0.32 -0.04 0.00 -1.01 0.00 0.00 64.21 63.26 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1whw n LEU 74 N -1.32 1.45 -0.09 -3.43 4.77 -1.26 -4.61 117.00 112.50 1whw n LEU 74 Ca 0.10 0.24 0.14 0.00 -0.03 0.00 0.00 56.01 56.46 1whw n LEU 74 Cb 0.21 -0.56 0.57 0.00 -2.33 0.00 0.00 43.42 41.31 1whw n LEU 74 CO 0.19 -0.05 0.84 0.35 -1.33 0.00 0.00 177.39 177.38 1whw n THR 75 N -3.96 0.00 -2.15 -5.08 -2.24 -1.25 -4.91 114.28 94.70 1whw n THR 75 Ca -0.21 -0.05 -0.14 0.00 -2.27 0.00 0.00 64.05 61.38 1whw n THR 75 Cb 0.53 -0.11 -0.02 0.00 -2.10 0.00 0.00 70.33 68.63 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 -1.07 -1.89 -4.09 -0.78 4.01 0.63 -4.93 118.16 110.04 1whw n LYS 76 Ca 0.13 0.73 -0.14 0.00 -0.51 0.00 0.00 58.31 58.52 1whw n LYS 76 Cb 0.29 -5.25 -0.11 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 -4.52 0.62 0.44 1.97 1.02 -1.23 -4.76 119.74 113.27 1whw s LYS 77 Ca 0.00 -0.87 -0.24 0.00 0.02 0.00 0.00 55.97 54.89 1whw s LYS 77 Cb 0.00 -0.37 -0.08 0.00 -0.52 0.00 0.00 37.83 36.86 1whw s LYS 77 CO 0.00 0.06 1.17 -1.25 -0.92 0.00 0.00 175.35 174.42 1whw s PRO 78 N -1.89 3.85 0.57 -1.68 0.04 -1.26 -0.31 135.00 134.32 1whw s PRO 78 Ca -0.06 1.81 0.36 0.00 0.04 0.00 0.00 61.00 63.15 1whw s PRO 78 Cb -0.08 -2.50 1.56 0.00 0.04 0.00 0.00 34.50 33.51 1whw s PRO 78 CO 0.00 -0.48 2.06 0.87 0.04 0.00 0.00 177.00 179.48 1whw h LYS 79 N 2.25 0.00 0.00 4.56 1.57 -1.93 -3.44 116.57 119.58 1whw h LYS 79 Ca -0.49 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.29 1whw h LYS 79 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.55 1whw h LYS 79 CO 0.61 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.90 1whw n GLY 80 N -0.17 0.94 3.53 3.86 0.00 -1.26 -4.92 105.19 107.17 1whw n GLY 80 Ca -0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.54 -0.57 0.15 1.61 -0.71 -1.26 0.33 117.98 115.99 1whw s PHE 81 Ca 0.00 0.92 -0.24 0.00 -1.04 0.00 0.00 56.93 56.58 1whw s PHE 81 Cb 0.00 0.43 0.07 0.00 -1.21 0.00 0.00 43.02 42.31 1whw s PHE 81 CO 0.00 -0.56 0.66 0.00 -1.34 0.00 0.00 175.22 173.99 1whw s ALA 82 N -1.40 -1.58 -0.20 1.99 0.00 -0.96 -4.41 121.76 115.21 1whw s ALA 82 Ca -0.07 0.45 -0.00 0.00 0.00 0.00 0.00 51.96 52.33 1whw s ALA 82 Cb -0.00 0.81 0.02 0.00 0.00 0.00 0.00 23.12 23.95 1whw s ALA 82 CO 0.06 -0.80 -0.15 -0.06 0.00 0.00 0.00 175.76 174.80 1whw s PHE 83 N -3.67 2.86 -0.15 0.00 0.08 -1.05 -2.42 117.98 113.62 1whw s PHE 83 Ca 0.03 -1.52 -0.07 0.00 0.12 0.00 0.00 56.93 55.50 1whw s PHE 83 Cb -0.02 -1.97 -0.04 0.00 -0.57 0.00 0.00 43.02 40.42 1whw s PHE 83 CO -0.09 -0.75 0.08 0.08 -0.10 0.00 0.00 175.22 174.43 1whw s VAL 84 N 1.33 4.94 -0.33 -0.44 1.01 -1.00 -2.30 120.40 123.61 1whw s VAL 84 Ca 0.04 0.01 0.03 0.00 0.00 0.00 0.00 61.98 62.07 1whw s VAL 84 Cb -0.14 -3.19 0.10 0.00 0.00 0.00 0.00 36.38 33.15 1whw s VAL 84 CO -0.10 0.52 0.04 -0.89 0.00 0.00 0.00 175.10 174.67 1whw s THR 85 N -0.17 2.08 0.57 3.92 2.01 -0.64 -1.27 115.64 122.14 1whw s THR 85 Ca 0.08 -2.16 -0.17 0.00 0.31 0.00 0.00 61.69 59.75 1whw s THR 85 Cb -0.12 -2.51 -0.05 0.00 0.01 0.00 0.00 72.50 69.83 1whw s THR 85 CO 0.01 -0.56 1.06 -0.36 -0.69 0.00 0.00 174.62 174.08 1whw s PHE 86 N 1.02 2.93 0.15 4.92 0.40 0.16 -0.07 117.98 127.49 1whw s PHE 86 Ca 0.09 1.53 -0.10 0.00 -0.60 0.00 0.00 56.93 57.85 1whw s PHE 86 Cb -0.19 -3.06 -0.02 0.00 0.51 0.00 0.00 43.02 40.27 1whw s PHE 86 CO -0.10 -1.13 1.50 0.52 0.70 0.00 0.00 175.22 176.71 1whw h MET 87 N 0.74 0.95 -6.78 0.44 2.86 -1.14 -3.31 114.93 108.69 1whw h MET 87 Ca -0.48 -0.47 -0.67 0.00 -2.06 0.00 0.00 59.70 56.02 1whw h MET 87 Cb 1.23 0.00 -0.20 0.00 0.06 0.00 0.00 31.60 32.68 1whw h MET 87 CO 0.57 1.13 -0.85 -0.06 1.06 0.00 0.00 176.91 178.77 1whw s PHE 88 N -4.47 2.32 0.04 -0.22 0.40 -1.26 -4.76 117.98 110.02 1whw s PHE 88 Ca -0.11 -0.37 -0.21 0.00 -0.60 0.00 0.00 56.93 55.65 1whw s PHE 88 Cb 0.12 -1.21 -0.15 0.00 0.51 0.00 0.00 43.02 42.29 1whw s PHE 88 CO 0.88 0.41 1.34 -1.00 0.70 0.00 0.00 175.22 177.55 1whw h PRO 89 N 3.58 0.34 -0.68 0.24 0.13 -1.87 -2.63 132.00 131.11 1whw h PRO 89 Ca -0.49 -0.18 0.16 0.00 -0.87 0.00 0.00 66.00 64.62 1whw h PRO 89 Cb 1.19 0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.28 1whw h PRO 89 CO 0.43 0.73 0.47 1.05 -0.23 0.00 0.00 178.00 180.45 1whw h GLU 90 N -0.03 0.21 0.00 0.86 9.09 -1.97 0.21 114.58 122.95 1whw h GLU 90 Ca 0.02 -0.01 -0.15 0.00 0.05 0.00 0.00 59.36 59.27 1whw h GLU 90 Cb 0.66 -0.05 -0.02 0.00 -1.65 0.00 0.00 28.75 27.69 1whw h GLU 90 CO 0.03 0.14 -0.75 0.45 0.05 0.00 0.00 179.01 178.94 1whw h HIS 91 N 0.22 0.00 0.00 2.06 3.86 -1.92 -3.18 115.15 116.19 1whw h HIS 91 Ca 0.33 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.54 1whw h HIS 91 Cb 0.99 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.46 1whw h HIS 91 CO -0.00 0.69 0.00 0.00 0.86 0.00 0.00 177.93 179.48 1whw n ALA 92 N -2.28 2.21 -0.05 2.45 0.00 0.66 -3.53 120.51 119.96 1whw n ALA 92 Ca 0.00 -0.03 -0.19 0.00 0.00 0.00 0.00 53.44 53.22 1whw n ALA 92 Cb 0.82 -1.45 -0.13 0.00 0.00 0.00 0.00 19.45 18.69 1whw n ALA 92 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1whw h VAL 93 N 0.00 1.31 -0.53 0.00 2.07 -1.27 -3.18 116.25 114.65 1whw h VAL 93 Ca 0.00 -2.34 0.09 0.00 0.82 0.00 0.00 66.70 65.27 1whw h VAL 93 Cb 0.62 2.86 -0.07 0.00 -1.52 0.00 0.00 31.29 33.17 1whw h VAL 93 CO 0.00 0.56 0.14 0.50 0.02 0.00 0.00 177.57 178.79 1whw h LYS 94 N -0.74 0.28 0.06 1.57 3.64 -1.62 0.68 116.57 120.43 1whw h LYS 94 Ca -0.20 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.16 1whw h LYS 94 Cb 1.36 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.12 1whw h LYS 94 CO -0.03 0.19 -0.03 0.00 -2.27 0.00 0.00 179.45 177.31 1whw h ALA 95 N 1.40 -0.07 0.00 5.00 0.00 -1.72 0.30 119.26 124.17 1whw h ALA 95 Ca 0.27 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1whw h ALA 95 Cb 0.35 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1whw h ALA 95 CO -0.32 -0.53 0.00 -0.92 0.00 0.00 0.00 179.25 177.48 1whw h TYR 96 N -0.10 0.00 0.08 0.00 3.20 -1.40 1.15 116.97 119.90 1whw h TYR 96 Ca -0.01 0.00 -0.34 0.00 3.14 0.00 0.00 58.73 61.52 1whw h TYR 96 Cb 0.08 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.33 1whw h TYR 96 CO -0.07 0.00 -1.93 0.00 -1.64 0.00 0.00 178.16 174.52 1whw n ALA 97 N -1.98 1.09 -0.09 1.82 0.00 0.18 -3.75 120.51 117.78 1whw n ALA 97 Ca -0.01 -0.66 -0.12 0.00 0.00 0.00 0.00 53.44 52.64 1whw n ALA 97 Cb 0.14 -0.71 -0.05 0.00 0.00 0.00 0.00 19.45 18.83 1whw n ALA 97 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1whw n GLU 98 N -3.34 0.51 -0.04 0.00 -0.58 0.99 -4.51 120.64 113.67 1whw n GLU 98 Ca -0.28 0.47 -0.09 0.00 -0.42 0.00 0.00 57.16 56.84 1whw n GLU 98 Cb 1.05 -1.65 -0.03 0.00 -0.57 0.00 0.00 31.44 30.24 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 -1.00 0.33 -0.71 2.62 2.07 0.12 -3.39 116.25 116.28 1whw h VAL 99 Ca -0.16 0.00 -0.45 0.00 0.82 0.00 0.00 66.70 66.91 1whw h VAL 99 Cb 0.90 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 30.95 1whw h VAL 99 CO -0.10 0.00 1.63 -0.67 0.02 0.00 0.00 177.57 178.46 1whw n ASP 100 N -5.39 1.15 0.00 0.57 2.03 -1.21 0.51 116.55 114.20 1whw n ASP 100 Ca -0.01 -0.25 0.00 0.00 0.52 0.00 0.00 54.79 55.05 1whw n ASP 100 Cb 0.31 -1.23 0.00 0.00 -0.72 0.00 0.00 41.12 39.48 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 6.25 1.23 3.94 0.27 0.00 -1.19 -4.90 105.19 110.78 1whw n GLY 101 Ca 0.53 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.35 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 -0.09 2.99 -0.07 1.61 -2.07 0.18 -4.94 119.66 117.28 1whw s GLN 102 Ca 0.00 -1.10 0.04 0.00 -1.82 0.00 0.00 55.36 52.48 1whw s GLN 102 Cb 0.00 -2.69 -0.02 0.00 -1.09 0.00 0.00 33.01 29.21 1whw s GLN 102 CO 0.00 0.11 -0.20 0.08 -1.32 0.00 0.00 175.29 173.96 1whw s VAL 103 N -2.21 2.54 -0.28 3.63 1.01 -1.26 -0.13 120.40 123.70 1whw s VAL 103 Ca 0.42 -0.89 0.01 0.00 0.00 0.00 0.00 61.98 61.52 1whw s VAL 103 Cb -0.08 -1.97 0.08 0.00 0.00 0.00 0.00 36.38 34.41 1whw s VAL 103 CO 0.29 0.57 0.01 0.12 0.00 0.00 0.00 175.10 176.09 1whw s PHE 104 N -0.26 2.54 -1.00 5.22 5.36 -0.22 -4.73 117.98 124.89 1whw s PHE 104 Ca 0.00 -2.04 -0.01 0.00 -0.96 0.00 0.00 56.93 53.92 1whw s PHE 104 Cb -0.13 -1.93 0.00 0.00 -0.34 0.00 0.00 43.02 40.62 1whw s PHE 104 CO 0.03 -0.84 0.16 1.04 -1.46 0.00 0.00 175.22 174.15 1whw n GLN 105 N 4.62 -1.85 -1.56 10.12 1.13 -1.26 -2.70 117.38 125.87 1whw n GLN 105 Ca -0.06 0.57 0.00 0.00 -1.94 0.00 0.00 57.00 55.58 1whw n GLN 105 Cb 0.43 -4.72 0.00 0.00 0.11 0.00 0.00 30.24 26.06 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 -1.10 0.41 2.77 1.08 0.00 -1.26 -4.94 105.19 102.14 1whw n GLY 106 Ca -0.11 -0.95 -0.26 0.00 0.00 0.00 0.00 46.02 44.70 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 -3.14 0.74 -0.06 1.61 1.81 -1.10 -5.05 118.95 113.76 1whw s ARG 107 Ca 0.00 -0.25 -0.29 0.00 -1.72 0.00 0.00 55.73 53.47 1whw s ARG 107 Cb 0.00 -1.70 -0.07 0.00 -0.45 0.00 0.00 34.95 32.72 1whw s ARG 107 CO 0.00 -0.50 2.02 -1.64 -0.68 0.00 0.00 175.30 174.50 1whw s MET 108 N 1.87 3.80 -0.17 3.54 -1.94 -1.26 -1.06 119.30 124.09 1whw s MET 108 Ca 0.01 2.36 -0.29 0.00 -1.71 0.00 0.00 55.69 56.07 1whw s MET 108 Cb -0.15 -4.22 -0.00 0.00 2.01 0.00 0.00 34.83 32.47 1whw s MET 108 CO -0.07 -1.33 1.02 -0.51 -0.01 0.00 0.00 175.02 174.11 1whw s LEU 109 N 5.70 4.17 -0.23 -0.03 1.43 0.81 -4.65 118.68 125.88 1whw s LEU 109 Ca 0.91 1.44 -0.08 0.00 -1.03 0.00 0.00 54.13 55.37 1whw s LEU 109 Cb -0.38 -3.53 -0.04 0.00 0.03 0.00 0.00 46.19 42.27 1whw s LEU 109 CO 0.38 -0.56 0.08 -1.00 0.23 0.00 0.00 176.35 175.49 1whw s HIS 110 N 2.63 3.14 -0.06 0.29 3.76 -1.04 -3.20 115.29 120.81 1whw s HIS 110 Ca 0.46 -0.21 0.05 0.00 -0.15 0.00 0.00 55.06 55.21 1whw s HIS 110 Cb -0.17 -2.21 -0.01 0.00 1.11 0.00 0.00 32.58 31.31 1whw s HIS 110 CO 0.12 -0.19 -0.22 0.08 -0.85 0.00 0.00 174.74 173.67 1whw s VAL 111 N 1.29 1.85 0.01 -0.90 1.01 -1.26 -1.82 120.40 120.59 1whw s VAL 111 Ca 0.05 -0.95 0.03 0.00 0.00 0.00 0.00 61.98 61.11 1whw s VAL 111 Cb -0.15 -1.58 -0.01 0.00 0.00 0.00 0.00 36.38 34.64 1whw s VAL 111 CO 0.04 0.52 -0.09 -0.76 0.00 0.00 0.00 175.10 174.81 1whw s LEU 112 N -0.03 2.10 -0.02 3.92 1.43 -0.62 -4.90 118.68 120.56 1whw s LEU 112 Ca -0.06 -0.29 -0.30 0.00 -1.03 0.00 0.00 54.13 52.45 1whw s LEU 112 Cb -0.14 -0.40 -0.05 0.00 0.03 0.00 0.00 46.19 45.63 1whw s LEU 112 CO 0.04 0.02 1.47 -2.16 0.23 0.00 0.00 176.35 175.95 1whw s PRO 113 N -0.67 4.25 -0.19 1.29 0.04 -1.26 -2.58 135.00 135.88 1whw s PRO 113 Ca 0.00 2.02 0.01 0.00 0.04 0.00 0.00 61.00 63.07 1whw s PRO 113 Cb -0.05 -3.68 0.04 0.00 0.04 0.00 0.00 34.50 30.84 1whw s PRO 113 CO 0.00 -0.66 -0.11 0.45 0.04 0.00 0.00 177.00 176.72 1whw s SER 114 N 2.25 3.26 0.10 6.66 0.15 -1.26 -4.94 113.70 119.93 1whw s SER 114 Ca 0.66 -0.82 0.07 0.00 0.70 0.00 0.00 55.95 56.56 1whw s SER 114 Cb -0.32 -1.21 -0.03 0.00 -1.71 0.00 0.00 66.02 62.74 1whw s SER 114 CO 0.26 -0.13 -0.18 0.42 1.20 0.00 0.00 173.24 174.82 1whw s THR 115 N 1.42 1.50 -0.45 6.45 -4.23 -1.26 -4.55 115.64 114.52 1whw s THR 115 Ca -0.00 -1.55 -0.45 0.00 -1.18 0.00 0.00 61.69 58.51 1whw s THR 115 Cb -0.16 -1.45 -0.19 0.00 1.34 0.00 0.00 72.50 72.04 1whw s THR 115 CO -0.09 -0.19 1.51 -0.38 -0.54 0.00 0.00 174.62 174.93 1whw n ILE 116 N 0.96 0.00 -3.17 2.99 5.41 -1.26 -4.85 119.36 119.44 1whw n ILE 116 Ca -0.19 0.00 -0.46 0.00 1.00 0.00 0.00 62.75 63.11 1whw n ILE 116 Cb 0.55 -0.45 -0.02 0.00 -0.71 0.00 0.00 39.64 39.00 1whw n ILE 116 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 176.55 176.01 1whw s LYS 117 N 2.71 3.60 0.30 0.38 3.01 -1.26 -5.04 119.74 123.44 1whw s LYS 117 Ca 1.00 -2.18 -0.28 0.00 -1.01 0.00 0.00 55.97 53.50 1whw s LYS 117 Cb -1.43 -4.61 -0.09 0.00 -1.01 0.00 0.00 37.83 30.68 1whw s LYS 117 CO 0.78 -1.48 1.04 -1.59 0.51 0.00 0.00 175.35 174.61 1whw s LYS 118 N 1.16 4.59 -0.36 1.68 -2.85 -1.26 -5.03 119.74 117.67 1whw s LYS 118 Ca 0.23 1.64 0.01 0.00 -1.00 0.00 0.00 55.97 56.85 1whw s LYS 118 Cb -0.08 -3.05 0.11 0.00 -2.06 0.00 0.00 37.83 32.75 1whw s LYS 118 CO -0.09 0.21 0.14 -2.00 0.10 0.00 0.00 175.35 173.72 1whw s GLU 119 N -1.64 1.00 0.04 1.78 -6.30 -1.26 -5.09 118.70 107.22 1whw s GLU 119 Ca 0.47 -1.49 -0.28 0.00 -2.50 0.00 0.00 54.97 51.17 1whw s GLU 119 Cb -0.28 -2.25 0.09 0.00 0.00 0.00 0.00 34.13 31.70 1whw s GLU 119 CO 0.35 -1.04 0.95 0.00 0.02 0.00 0.00 175.26 175.54 1whw s ALA 120 N 1.09 -1.80 0.05 6.30 0.00 -1.26 -5.06 121.76 121.09 1whw s ALA 120 Ca 0.13 0.70 -0.20 0.00 0.00 0.00 0.00 51.96 52.59 1whw s ALA 120 Cb -0.20 0.47 -0.12 0.00 0.00 0.00 0.00 23.12 23.26 1whw s ALA 120 CO -0.14 -0.83 1.42 0.66 0.00 0.00 0.00 175.76 176.87 1whw h SER 121 N 2.00 0.35 -2.81 0.00 4.64 -2.08 -3.46 113.55 112.18 1whw h SER 121 Ca -0.23 -0.39 0.11 0.00 -0.47 0.00 0.00 61.79 60.81 1whw h SER 121 Cb 1.23 -0.10 -0.28 0.00 -0.31 0.00 0.00 62.40 62.94 1whw h SER 121 CO 0.28 0.66 0.57 -1.58 -0.87 0.00 0.00 176.83 175.90 1whw s GLN 122 N -4.65 0.36 0.07 4.77 2.00 -1.26 -5.07 119.66 115.87 1whw s GLN 122 Ca -0.14 0.45 -0.31 0.00 -2.00 0.00 0.00 55.36 53.36 1whw s GLN 122 Cb 0.06 0.16 -0.15 0.00 0.80 0.00 0.00 33.01 33.88 1whw s GLN 122 CO 0.74 -0.05 1.47 1.03 -0.50 0.00 0.00 175.29 177.98 1whw h SER 123 N 4.12 -1.12 0.00 6.67 0.87 -2.03 -3.47 113.55 118.58 1whw h SER 123 Ca -0.28 0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.36 1whw h SER 123 Cb 1.18 0.35 0.00 0.00 -0.44 0.00 0.00 62.40 63.49 1whw h SER 123 CO 0.14 -0.60 0.00 0.61 -0.53 0.00 0.00 176.83 176.45 1whw n GLY 124 N -1.50 0.06 3.58 5.77 0.00 -1.26 -5.05 105.19 106.78 1whw n GLY 124 Ca -0.11 -0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.63 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 2.49 0.13 1.61 0.04 -1.26 -4.86 135.00 133.14 1whw s PRO 125 Ca 0.00 -1.11 -0.06 0.00 0.04 0.00 0.00 61.00 59.87 1whw s PRO 125 Cb 0.00 -5.23 -0.02 0.00 0.04 0.00 0.00 34.50 29.29 1whw s PRO 125 CO 0.00 -3.96 0.18 -1.12 0.04 0.00 0.00 177.00 172.14 1whw s SER 126 N 6.60 0.16 0.16 6.66 0.01 -1.26 -5.12 113.70 120.92 1whw s SER 126 Ca 0.69 -0.90 -0.33 0.00 1.31 0.00 0.00 55.95 56.71 1whw s SER 126 Cb -0.01 0.36 -0.13 0.00 0.21 0.00 0.00 66.02 66.45 1whw s SER 126 CO 0.12 -0.79 1.69 -1.20 0.41 0.00 0.00 173.24 173.47 1whw n SER 127 N -0.12 3.59 0.00 2.44 7.64 -1.26 -5.28 113.62 120.63 1whw n SER 127 Ca -0.09 1.05 0.00 0.00 1.01 0.00 0.00 58.87 60.84 1whw n SER 127 Cb 0.63 -1.50 0.00 0.00 -1.01 0.00 0.00 64.21 62.33 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64