#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 6.23 0.25 1.61 0.15 -1.26 -4.92 113.70 115.76 1whw s SER 31 Ca 0.00 1.65 -0.27 0.00 0.70 0.00 0.00 55.95 58.03 1whw s SER 31 Cb 0.00 -2.53 -0.16 0.00 -1.71 0.00 0.00 66.02 61.62 1whw s SER 31 CO 0.00 -1.38 0.66 -1.20 1.20 0.00 0.00 173.24 172.52 1whw n SER 32 N 8.95 -0.48 0.00 5.45 7.64 -1.26 -4.77 113.62 129.15 1whw n SER 32 Ca 0.20 1.11 0.00 0.00 1.01 0.00 0.00 58.87 61.20 1whw n SER 32 Cb 0.45 -1.07 0.00 0.00 -1.01 0.00 0.00 64.21 62.58 1whw n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whw n GLY 33 N 1.75 0.63 3.12 0.23 0.00 -1.26 -5.12 105.19 104.54 1whw n GLY 33 Ca 0.14 -2.18 -0.10 0.00 0.00 0.00 0.00 46.02 43.88 1whw n GLY 33 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whw s SER 34 N -2.67 0.13 -0.17 1.61 0.15 -1.26 -5.08 113.70 106.40 1whw s SER 34 Ca 0.00 -0.43 -0.09 0.00 0.70 0.00 0.00 55.95 56.13 1whw s SER 34 Cb 0.00 0.22 -0.07 0.00 -1.71 0.00 0.00 66.02 64.46 1whw s SER 34 CO 0.00 -0.47 -0.23 -0.24 1.20 0.00 0.00 173.24 173.49 1whw n SER 35 N 0.96 1.30 -2.21 5.45 2.88 -1.26 -4.97 113.62 115.77 1whw n SER 35 Ca -0.20 0.22 -0.02 0.00 -1.33 0.00 0.00 58.87 57.54 1whw n SER 35 Cb 0.58 -0.54 0.02 0.00 -0.75 0.00 0.00 64.21 63.52 1whw n SER 35 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whw n GLY 36 N 1.89 -0.27 3.70 0.46 0.00 -1.26 -5.01 105.19 104.70 1whw n GLY 36 Ca -0.33 -0.04 -0.38 0.00 0.00 0.00 0.00 46.02 45.26 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 -0.32 6.62 -0.31 1.61 1.04 -1.26 -4.62 113.70 116.45 1whw s SER 37 Ca 0.04 0.74 0.17 0.00 0.48 0.00 0.00 55.95 57.39 1whw s SER 37 Cb 0.12 -2.28 0.45 0.00 0.10 0.00 0.00 66.02 64.41 1whw s SER 37 CO -0.03 -0.07 1.29 0.61 0.98 0.00 0.00 173.24 176.02 1whw n GLY 38 N 3.53 1.82 3.80 7.32 0.00 -1.22 -3.81 105.19 116.61 1whw n GLY 38 Ca -0.06 -0.65 -0.36 0.00 0.00 0.00 0.00 46.02 44.95 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 -1.82 4.44 0.09 1.61 3.52 -1.26 -0.38 118.95 125.15 1whw s ARG 39 Ca 0.20 1.18 -0.08 0.00 -0.13 0.00 0.00 55.73 56.89 1whw s ARG 39 Cb 0.39 -2.70 -0.00 0.00 -1.56 0.00 0.00 34.95 31.08 1whw s ARG 39 CO -0.07 0.25 0.19 -0.51 -0.81 0.00 0.00 175.30 174.34 1whw s LEU 40 N -2.25 1.44 -0.14 -0.88 1.43 0.36 -4.08 118.68 114.55 1whw s LEU 40 Ca 0.51 -0.66 -0.03 0.00 -1.03 0.00 0.00 54.13 52.91 1whw s LEU 40 Cb -0.16 1.02 -0.03 0.00 0.03 0.00 0.00 46.19 47.05 1whw s LEU 40 CO 0.21 -0.73 -0.03 0.12 0.23 0.00 0.00 176.35 176.16 1whw s PHE 41 N -3.86 3.05 -0.04 0.29 5.36 -0.85 -2.51 117.98 119.41 1whw s PHE 41 Ca 0.05 -0.19 0.02 0.00 -0.96 0.00 0.00 56.93 55.85 1whw s PHE 41 Cb 0.05 -1.93 0.01 0.00 -0.34 0.00 0.00 43.02 40.81 1whw s PHE 41 CO -0.11 0.06 -0.08 0.08 -1.46 0.00 0.00 175.22 173.72 1whw s VAL 42 N 0.13 0.73 0.36 3.12 1.01 -1.07 -0.91 120.40 123.77 1whw s VAL 42 Ca -0.01 -0.29 0.04 0.00 0.00 0.00 0.00 61.98 61.73 1whw s VAL 42 Cb -0.13 -0.68 -0.03 0.00 0.00 0.00 0.00 36.38 35.53 1whw s VAL 42 CO 0.03 0.25 0.16 0.00 0.00 0.00 0.00 175.10 175.54 1whw s ARG 43 N 0.51 1.79 -0.58 2.72 1.70 -1.05 -1.09 118.95 122.95 1whw s ARG 43 Ca -0.08 -2.06 -0.01 0.00 -0.47 0.00 0.00 55.73 53.11 1whw s ARG 43 Cb -0.12 -0.30 -0.01 0.00 -0.57 0.00 0.00 34.95 33.96 1whw s ARG 43 CO 0.01 -0.49 0.49 -1.71 -1.08 0.00 0.00 175.30 172.51 1whw n ASN 44 N -1.22 -2.46 -4.73 -2.89 5.15 0.96 -2.82 115.26 107.25 1whw n ASN 44 Ca -0.01 -0.32 -0.37 0.00 -0.60 0.00 0.00 54.58 53.28 1whw n ASN 44 Cb 0.64 -2.81 -0.06 0.00 -0.53 0.00 0.00 39.78 37.02 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 -4.17 4.27 -0.11 1.20 2.01 -1.15 -4.34 118.68 116.38 1whw s LEU 45 Ca 0.04 0.69 -0.30 0.00 0.01 0.00 0.00 54.13 54.57 1whw s LEU 45 Cb -0.01 -2.55 -0.03 0.00 0.01 0.00 0.00 46.19 43.62 1whw s LEU 45 CO 0.36 0.06 1.29 -0.94 1.01 0.00 0.00 176.35 178.13 1whw s SER 46 N 0.49 6.94 0.62 2.29 1.04 -1.26 -4.36 113.70 119.46 1whw s SER 46 Ca 0.22 1.81 0.25 0.00 0.48 0.00 0.00 55.95 58.70 1whw s SER 46 Cb -0.14 -2.54 1.15 0.00 0.10 0.00 0.00 66.02 64.59 1whw s SER 46 CO 0.08 -0.73 1.61 1.88 0.98 0.00 0.00 173.24 177.06 1whw h TYR 47 N 8.10 0.00 -0.62 5.02 0.05 -1.96 0.49 116.97 128.05 1whw h TYR 47 Ca -0.30 0.00 -0.09 0.00 0.05 0.00 0.00 58.73 58.39 1whw h TYR 47 Cb 1.13 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.85 1whw h TYR 47 CO 0.79 0.00 0.03 1.79 -1.05 0.00 0.00 178.16 179.72 1whw h THR 48 N 0.00 1.27 -3.99 -2.88 1.35 -1.98 -3.44 112.91 103.23 1whw h THR 48 Ca 0.22 -1.12 -0.51 0.00 -0.55 0.00 0.00 66.41 64.46 1whw h THR 48 Cb 1.67 0.76 0.06 0.00 -1.73 0.00 0.00 68.15 68.92 1whw h THR 48 CO -0.00 0.41 0.49 -0.44 -0.25 0.00 0.00 175.52 175.72 1whw s SER 49 N -6.53 6.21 0.24 5.36 0.01 0.17 -5.05 113.70 114.12 1whw s SER 49 Ca -0.12 2.31 0.10 0.00 1.31 0.00 0.00 55.95 59.55 1whw s SER 49 Cb 0.14 -2.60 -0.04 0.00 0.21 0.00 0.00 66.02 63.72 1whw s SER 49 CO 0.85 -0.89 -0.04 -0.44 0.41 0.00 0.00 173.24 173.13 1whw s SER 50 N -1.33 4.39 0.30 2.44 0.01 -1.26 -4.91 113.70 113.35 1whw s SER 50 Ca 0.63 -0.66 0.04 0.00 1.31 0.00 0.00 55.95 57.27 1whw s SER 50 Cb -0.29 -0.77 0.78 0.00 0.21 0.00 0.00 66.02 65.95 1whw s SER 50 CO 0.35 0.03 1.62 -0.08 0.41 0.00 0.00 173.24 175.57 1whw h GLU 51 N 2.19 0.13 -0.35 12.44 4.81 -1.96 0.33 114.58 132.16 1whw h GLU 51 Ca -0.44 -0.01 0.05 0.00 -0.13 0.00 0.00 59.36 58.82 1whw h GLU 51 Cb 1.24 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 30.55 1whw h GLU 51 CO 0.59 0.09 0.10 1.49 -0.73 0.00 0.00 179.01 180.54 1whw h GLU 52 N 0.13 0.22 -0.37 1.92 4.81 -2.00 -2.08 114.58 117.22 1whw h GLU 52 Ca 0.59 -0.01 0.07 0.00 -0.13 0.00 0.00 59.36 59.88 1whw h GLU 52 Cb 1.25 -0.05 -0.07 0.00 0.63 0.00 0.00 28.75 30.51 1whw h GLU 52 CO -0.74 0.15 -0.08 -0.44 -0.73 0.00 0.00 179.01 177.17 1whw h ASP 53 N 0.23 -0.33 -0.08 1.04 3.32 -0.75 -2.26 116.42 117.60 1whw h ASP 53 Ca 0.16 0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.35 1whw h ASP 53 Cb 0.16 0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.89 1whw h ASP 53 CO -0.19 -0.12 -0.15 -0.07 -1.72 0.00 0.00 179.24 176.99 1whw h LEU 54 N 0.01 -0.45 -0.74 1.55 3.38 -1.02 0.11 115.31 118.14 1whw h LEU 54 Ca 0.18 0.08 0.14 0.00 0.09 0.00 0.00 57.88 58.37 1whw h LEU 54 Cb 0.27 0.21 -0.14 0.00 0.09 0.00 0.00 40.66 41.09 1whw h LEU 54 CO -0.37 -0.20 -0.24 -0.33 0.09 0.00 0.00 178.44 177.38 1whw h GLU 55 N -0.21 -0.04 -0.17 1.13 5.08 -0.81 -0.07 114.58 119.49 1whw h GLU 55 Ca 0.08 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 1whw h GLU 55 Cb 0.32 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.57 1whw h GLU 55 CO -0.20 -0.03 -0.05 0.87 -1.00 0.00 0.00 179.01 178.60 1whw h LYS 56 N -0.04 0.34 -0.25 2.33 6.56 -1.09 0.22 116.57 124.63 1whw h LYS 56 Ca 0.33 -0.13 0.03 0.00 -1.06 0.00 0.00 60.65 59.82 1whw h LYS 56 Cb 0.56 -0.02 -0.06 0.00 -0.57 0.00 0.00 32.23 32.15 1whw h LYS 56 CO -0.78 0.62 -0.42 1.25 -2.06 0.00 0.00 179.45 178.06 1whw h LEU 57 N 0.03 -1.38 -0.07 2.94 5.85 0.93 -1.15 115.31 122.47 1whw h LEU 57 Ca 0.04 0.18 -0.02 0.00 0.84 0.00 0.00 57.88 58.92 1whw h LEU 57 Cb 0.50 0.56 -0.00 0.00 0.37 0.00 0.00 40.66 42.09 1whw h LEU 57 CO 0.02 -0.32 -0.04 -0.26 -0.34 0.00 0.00 178.44 177.49 1whw h PHE 58 N -0.34 0.17 -0.91 1.25 0.04 -1.19 -3.18 116.94 112.78 1whw h PHE 58 Ca 0.05 -0.05 0.29 0.00 2.80 0.00 0.00 57.97 61.06 1whw h PHE 58 Cb 0.47 -0.04 -0.17 0.00 2.20 0.00 0.00 35.95 38.41 1whw h PHE 58 CO -0.66 0.55 0.17 0.45 -0.60 0.00 0.00 178.31 178.22 1whw n SER 59 N -4.76 0.03 -0.33 2.17 2.88 0.76 0.30 113.62 114.67 1whw n SER 59 Ca -0.07 1.54 0.02 0.00 -1.33 0.00 0.00 58.87 59.02 1whw n SER 59 Cb 0.27 -0.62 0.08 0.00 -0.75 0.00 0.00 64.21 63.20 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 1.82 0.40 -0.42 -1.46 0.00 -1.19 0.29 119.26 118.69 1whw h ALA 60 Ca 0.62 0.31 0.00 0.00 0.00 0.00 0.00 54.91 55.85 1whw h ALA 60 Cb 1.43 0.80 -0.02 0.00 0.00 0.00 0.00 17.79 19.99 1whw h ALA 60 CO -0.81 -0.49 0.27 1.88 0.00 0.00 0.00 179.25 180.10 1whw h TYR 61 N -0.02 0.54 -1.70 0.00 -1.99 -0.34 -3.48 116.97 109.98 1whw h TYR 61 Ca 0.39 0.01 0.09 0.00 2.00 0.00 0.00 58.73 61.22 1whw h TYR 61 Cb 0.63 -0.18 -0.02 0.00 2.00 0.00 0.00 36.73 39.17 1whw h TYR 61 CO -0.75 0.36 0.27 0.41 -0.00 0.00 0.00 178.16 178.45 1whw n GLY 62 N -1.16 0.75 3.77 3.88 0.00 0.10 -5.00 105.19 107.53 1whw n GLY 62 Ca 0.01 -0.95 -0.40 0.00 0.00 0.00 0.00 46.02 44.68 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 -2.01 4.33 -0.26 1.61 0.04 -1.26 -3.95 135.00 133.50 1whw s PRO 63 Ca 0.09 2.00 -0.10 0.00 0.04 0.00 0.00 61.00 63.04 1whw s PRO 63 Cb -0.01 -2.98 -0.04 0.00 0.04 0.00 0.00 34.50 31.51 1whw s PRO 63 CO 0.01 -0.13 0.15 -0.51 0.04 0.00 0.00 177.00 176.55 1whw s LEU 64 N -1.93 3.89 0.04 -3.56 1.43 -1.26 -2.68 118.68 114.61 1whw s LEU 64 Ca 0.50 -0.03 -0.18 0.00 -1.03 0.00 0.00 54.13 53.39 1whw s LEU 64 Cb -0.35 -2.06 -0.17 0.00 0.03 0.00 0.00 46.19 43.64 1whw s LEU 64 CO 0.46 -0.01 1.25 -1.28 0.23 0.00 0.00 176.35 177.00 1whw h SER 65 N 8.06 0.57 -4.37 2.29 0.87 0.15 -3.44 113.55 117.66 1whw h SER 65 Ca -0.36 -0.61 -0.03 0.00 -1.23 0.00 0.00 61.79 59.55 1whw h SER 65 Cb 1.18 -0.17 -0.21 0.00 -0.44 0.00 0.00 62.40 62.77 1whw h SER 65 CO 0.59 1.08 0.21 -0.70 -0.53 0.00 0.00 176.83 177.48 1whw s GLU 66 N -3.81 0.89 0.08 2.24 2.56 -0.52 -4.98 118.70 115.17 1whw s GLU 66 Ca -0.13 0.59 0.08 0.00 0.00 0.00 0.00 54.97 55.51 1whw s GLU 66 Cb 0.05 0.43 -0.03 0.00 2.00 0.00 0.00 34.13 36.58 1whw s GLU 66 CO 0.81 -0.20 -0.21 -1.17 -0.56 0.00 0.00 175.26 173.92 1whw s LEU 67 N -0.41 2.26 -0.24 2.70 2.96 -1.26 -0.64 118.68 124.04 1whw s LEU 67 Ca -0.05 -0.64 -0.03 0.00 -0.22 0.00 0.00 54.13 53.20 1whw s LEU 67 Cb -0.03 -0.94 0.08 0.00 0.50 0.00 0.00 46.19 45.80 1whw s LEU 67 CO 0.04 0.10 0.09 -2.28 -1.32 0.00 0.00 176.35 172.98 1whw s HIS 68 N -1.03 0.78 -0.51 5.38 5.65 -0.79 -5.01 115.29 119.75 1whw s HIS 68 Ca 0.07 -0.91 0.00 0.00 0.25 0.00 0.00 55.06 54.48 1whw s HIS 68 Cb -0.10 -1.05 0.13 0.00 -1.18 0.00 0.00 32.58 30.39 1whw s HIS 68 CO 0.03 -0.70 0.29 -0.47 -0.65 0.00 0.00 174.74 173.24 1whw s TYR 69 N 1.94 3.43 0.26 3.88 5.04 -1.26 -2.30 117.35 128.35 1whw s TYR 69 Ca 0.04 -2.83 -0.29 0.00 -2.44 0.00 0.00 57.07 51.55 1whw s TYR 69 Cb -0.17 -3.06 -0.09 0.00 0.35 0.00 0.00 41.96 38.99 1whw s TYR 69 CO -0.19 -0.85 1.26 -1.25 -1.34 0.00 0.00 175.55 173.17 1whw s PRO 70 N 0.25 4.44 -0.07 4.97 0.04 -1.26 -5.04 135.00 138.32 1whw s PRO 70 Ca 0.14 2.05 -0.03 0.00 0.04 0.00 0.00 61.00 63.20 1whw s PRO 70 Cb -0.22 -3.15 0.04 0.00 0.04 0.00 0.00 34.50 31.21 1whw s PRO 70 CO -0.03 -0.12 0.16 0.42 0.04 0.00 0.00 177.00 177.47 1whw s ILE 71 N -0.64 -0.11 0.42 0.56 -1.09 -1.26 -4.13 121.20 114.95 1whw s ILE 71 Ca 0.51 0.23 -0.24 0.00 -2.23 0.00 0.00 60.65 58.91 1whw s ILE 71 Cb -0.36 -0.27 -0.10 0.00 -1.58 0.00 0.00 42.46 40.14 1whw s ILE 71 CO 0.44 0.09 1.00 0.47 -1.23 0.00 0.00 174.94 175.71 1whw n ASP 72 N 4.52 1.19 0.02 3.58 8.00 -0.33 -4.79 116.55 128.74 1whw n ASP 72 Ca -0.20 1.03 0.13 0.00 0.71 0.00 0.00 54.79 56.45 1whw n ASP 72 Cb 0.51 -1.35 0.36 0.00 -0.02 0.00 0.00 41.12 40.62 1whw n ASP 72 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1whw n SER 73 N 0.50 0.40 -0.11 -2.24 2.88 -1.26 -1.72 113.62 112.07 1whw n SER 73 Ca 0.10 0.08 -0.16 0.00 -1.33 0.00 0.00 58.87 57.56 1whw n SER 73 Cb 0.39 -0.05 -0.05 0.00 -0.75 0.00 0.00 64.21 63.75 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 -1.65 1.95 0.03 2.46 4.77 -1.26 -4.53 117.00 118.76 1whw n LEU 74 Ca 0.06 0.33 0.13 0.00 -0.03 0.00 0.00 56.01 56.50 1whw n LEU 74 Cb 0.36 -0.77 0.49 0.00 -2.33 0.00 0.00 43.42 41.17 1whw n LEU 74 CO 0.33 0.01 0.83 0.35 -1.33 0.00 0.00 177.39 177.58 1whw n THR 75 N -4.39 0.15 -2.62 -5.08 -2.24 -1.26 -4.91 114.28 93.92 1whw n THR 75 Ca -0.28 -0.08 -0.19 0.00 -2.27 0.00 0.00 64.05 61.24 1whw n THR 75 Cb 0.64 -0.38 0.00 0.00 -2.10 0.00 0.00 70.33 68.50 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 -1.70 -2.63 -4.04 -0.78 4.76 -0.70 -4.96 118.16 108.11 1whw n LYS 76 Ca 0.06 0.81 -0.12 0.00 -2.87 0.00 0.00 58.31 56.19 1whw n LYS 76 Cb 0.36 -5.50 -0.12 0.00 -1.84 0.00 0.00 35.03 27.93 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1whw s LYS 77 N -5.26 0.44 0.85 1.97 1.02 -1.24 -4.82 119.74 112.71 1whw s LYS 77 Ca 0.09 -0.63 -0.11 0.00 0.02 0.00 0.00 55.97 55.35 1whw s LYS 77 Cb -0.04 -0.18 0.10 0.00 -0.52 0.00 0.00 37.83 37.19 1whw s LYS 77 CO 0.12 0.03 1.09 -1.25 -0.92 0.00 0.00 175.35 174.42 1whw s PRO 78 N -1.33 1.60 0.00 -1.68 0.04 -1.26 -1.18 135.00 131.19 1whw s PRO 78 Ca -0.10 0.93 0.27 0.00 0.04 0.00 0.00 61.00 62.14 1whw s PRO 78 Cb -0.09 -1.84 0.78 0.00 0.04 0.00 0.00 34.50 33.40 1whw s PRO 78 CO -0.00 -2.04 1.59 1.63 0.04 0.00 0.00 177.00 178.22 1whw n LYS 79 N -3.76 1.53 -0.75 4.56 4.01 -1.26 -4.87 118.16 117.63 1whw n LYS 79 Ca 0.08 -1.00 0.00 0.00 -0.51 0.00 0.00 58.31 56.88 1whw n LYS 79 Cb 0.54 -1.48 0.00 0.00 -0.51 0.00 0.00 35.03 33.59 1whw n LYS 79 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1whw n GLY 80 N 1.26 1.16 3.42 0.72 0.00 -1.26 -4.92 105.19 105.57 1whw n GLY 80 Ca 0.16 -0.24 -0.15 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.21 -0.49 0.27 1.61 -0.12 -1.26 -0.02 117.98 115.76 1whw s PHE 81 Ca 0.00 0.71 -0.20 0.00 -0.05 0.00 0.00 56.93 57.39 1whw s PHE 81 Cb 0.00 0.34 0.05 0.00 -0.63 0.00 0.00 43.02 42.78 1whw s PHE 81 CO 0.00 -0.60 0.85 0.00 -0.05 0.00 0.00 175.22 175.42 1whw s ALA 82 N -1.79 -1.21 -0.14 1.99 0.00 -0.25 -4.36 121.76 116.00 1whw s ALA 82 Ca -0.09 -0.38 -0.00 0.00 0.00 0.00 0.00 51.96 51.49 1whw s ALA 82 Cb -0.01 0.73 0.03 0.00 0.00 0.00 0.00 23.12 23.87 1whw s ALA 82 CO 0.04 -1.03 -0.08 -0.06 0.00 0.00 0.00 175.76 174.63 1whw s PHE 83 N -2.95 1.70 -0.19 0.00 0.40 -0.97 -2.61 117.98 113.36 1whw s PHE 83 Ca 0.15 -0.94 -0.07 0.00 -0.60 0.00 0.00 56.93 55.46 1whw s PHE 83 Cb -0.04 -1.33 -0.04 0.00 0.51 0.00 0.00 43.02 42.11 1whw s PHE 83 CO 0.07 -0.58 0.06 0.08 0.70 0.00 0.00 175.22 175.56 1whw s VAL 84 N 1.64 4.75 -0.18 -0.44 1.01 -1.04 -1.88 120.40 124.24 1whw s VAL 84 Ca 0.04 -0.05 0.01 0.00 0.00 0.00 0.00 61.98 61.98 1whw s VAL 84 Cb -0.13 -3.15 0.03 0.00 0.00 0.00 0.00 36.38 33.12 1whw s VAL 84 CO -0.09 0.44 -0.18 -0.89 0.00 0.00 0.00 175.10 174.39 1whw s THR 85 N 0.52 2.00 0.29 3.92 2.01 0.19 -0.48 115.64 124.08 1whw s THR 85 Ca 0.03 -0.98 -0.01 0.00 0.31 0.00 0.00 61.69 61.05 1whw s THR 85 Cb -0.13 -1.85 -0.04 0.00 0.01 0.00 0.00 72.50 70.49 1whw s THR 85 CO 0.01 0.46 0.50 -0.36 -0.69 0.00 0.00 174.62 174.54 1whw s PHE 86 N 1.30 3.49 0.03 4.92 0.40 0.49 0.17 117.98 128.78 1whw s PHE 86 Ca 0.03 0.40 -0.19 0.00 -0.60 0.00 0.00 56.93 56.57 1whw s PHE 86 Cb -0.14 -1.92 -0.19 0.00 0.51 0.00 0.00 43.02 41.28 1whw s PHE 86 CO -0.12 0.21 1.20 0.52 0.70 0.00 0.00 175.22 177.73 1whw h MET 87 N 1.28 0.46 -6.45 0.44 2.86 -1.81 -3.24 114.93 108.46 1whw h MET 87 Ca -0.49 -0.39 -0.68 0.00 -2.06 0.00 0.00 59.70 56.08 1whw h MET 87 Cb 1.21 0.09 -0.19 0.00 0.06 0.00 0.00 31.60 32.76 1whw h MET 87 CO 0.64 1.03 -0.75 -0.06 1.06 0.00 0.00 176.91 178.83 1whw s PHE 88 N -3.59 2.73 0.17 -0.22 0.08 -1.26 -4.41 117.98 111.47 1whw s PHE 88 Ca -0.13 -0.15 -0.08 0.00 0.12 0.00 0.00 56.93 56.69 1whw s PHE 88 Cb 0.05 -1.52 0.03 0.00 -0.57 0.00 0.00 43.02 41.01 1whw s PHE 88 CO 0.81 0.34 1.51 -1.00 -0.10 0.00 0.00 175.22 176.78 1whw h PRO 89 N 4.35 0.83 -0.81 0.24 0.13 -1.87 -2.84 132.00 132.02 1whw h PRO 89 Ca -0.48 -0.44 0.17 0.00 -0.87 0.00 0.00 66.00 64.38 1whw h PRO 89 Cb 1.16 0.01 -0.10 0.00 0.13 0.00 0.00 31.00 32.20 1whw h PRO 89 CO 0.51 1.08 0.34 1.05 -0.23 0.00 0.00 178.00 180.75 1whw h GLU 90 N 0.68 0.44 -0.08 0.86 4.11 -1.96 -0.23 114.58 118.40 1whw h GLU 90 Ca 0.05 -0.03 -0.09 0.00 0.07 0.00 0.00 59.36 59.37 1whw h GLU 90 Cb 0.97 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.12 1whw h GLU 90 CO 0.09 0.29 -0.29 0.45 0.07 0.00 0.00 179.01 179.62 1whw h HIS 91 N 0.45 0.45 -0.84 2.06 3.86 -1.94 -2.85 115.15 116.36 1whw h HIS 91 Ca 0.46 -0.19 0.16 0.00 -1.16 0.00 0.00 60.37 59.64 1whw h HIS 91 Cb 0.76 -0.08 -0.10 0.00 1.06 0.00 0.00 27.41 29.05 1whw h HIS 91 CO -0.15 0.91 0.40 0.00 0.86 0.00 0.00 177.93 179.94 1whw h ALA 92 N 0.46 1.25 -0.02 2.45 0.00 -1.05 -0.77 119.26 121.58 1whw h ALA 92 Ca -0.01 0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1whw h ALA 92 Cb 0.92 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 1whw h ALA 92 CO 0.06 -0.15 0.00 0.28 0.00 0.00 0.00 179.25 179.44 1whw h VAL 93 N 0.55 1.24 -0.81 0.00 2.07 -1.11 -1.98 116.25 116.21 1whw h VAL 93 Ca 0.47 -0.70 0.13 0.00 0.82 0.00 0.00 66.70 67.41 1whw h VAL 93 Cb 0.71 1.66 -0.09 0.00 -1.52 0.00 0.00 31.29 32.06 1whw h VAL 93 CO -0.39 0.19 0.42 0.50 0.02 0.00 0.00 177.57 178.30 1whw h LYS 94 N -0.24 0.62 -0.10 1.57 3.64 -1.08 -1.54 116.57 119.44 1whw h LYS 94 Ca 0.01 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.34 1whw h LYS 94 Cb 0.30 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 31.98 1whw h LYS 94 CO 0.00 0.41 0.02 0.00 -2.27 0.00 0.00 179.45 177.62 1whw h ALA 95 N 1.51 0.13 -0.01 5.00 0.00 -1.08 -2.14 119.26 122.66 1whw h ALA 95 Ca 0.43 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1whw h ALA 95 Cb 0.54 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.29 1whw h ALA 95 CO -0.33 -0.24 0.09 -0.92 0.00 0.00 0.00 179.25 177.85 1whw h TYR 96 N -0.05 0.00 0.15 0.00 3.20 -0.57 1.22 116.97 120.92 1whw h TYR 96 Ca 0.03 0.00 -0.32 0.00 3.14 0.00 0.00 58.73 61.58 1whw h TYR 96 Cb 0.25 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.52 1whw h TYR 96 CO 0.01 0.00 -1.61 0.00 -1.64 0.00 0.00 178.16 174.92 1whw h ALA 97 N 1.83 0.21 0.00 1.82 0.00 -0.81 -3.27 119.26 119.05 1whw h ALA 97 Ca 0.00 -1.11 -0.05 0.00 0.00 0.00 0.00 54.91 53.76 1whw h ALA 97 Cb 0.18 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1whw h ALA 97 CO -0.00 1.07 -0.84 0.39 0.00 0.00 0.00 179.25 179.87 1whw n GLU 98 N -3.51 0.49 -0.08 0.00 -0.58 -0.35 -4.56 120.64 112.05 1whw n GLU 98 Ca -0.19 0.43 -0.12 0.00 -0.42 0.00 0.00 57.16 56.87 1whw n GLU 98 Cb 1.06 -1.62 -0.06 0.00 -0.57 0.00 0.00 31.44 30.25 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 0.09 -0.51 2.62 2.07 0.12 -3.38 116.25 116.26 1whw h VAL 99 Ca -0.08 0.00 -0.56 0.00 0.82 0.00 0.00 66.70 66.88 1whw h VAL 99 Cb 0.79 0.09 -0.05 0.00 -1.52 0.00 0.00 31.29 30.60 1whw h VAL 99 CO -0.05 0.00 1.61 -0.67 0.02 0.00 0.00 177.57 178.49 1whw n ASP 100 N -5.42 1.07 0.00 0.57 2.03 -1.23 0.10 116.55 113.68 1whw n ASP 100 Ca -0.02 0.15 0.00 0.00 0.52 0.00 0.00 54.79 55.44 1whw n ASP 100 Cb 0.36 -1.11 0.00 0.00 -0.72 0.00 0.00 41.12 39.65 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 6.56 1.17 3.90 0.27 0.00 -1.08 -4.91 105.19 111.09 1whw n GLY 101 Ca 0.54 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.25 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 -0.37 3.62 -0.21 1.61 -2.07 0.28 -4.93 119.66 117.59 1whw s GLN 102 Ca 0.00 -0.09 -0.11 0.00 -1.82 0.00 0.00 55.36 53.34 1whw s GLN 102 Cb 0.00 -2.85 -0.05 0.00 -1.09 0.00 0.00 33.01 29.02 1whw s GLN 102 CO 0.00 0.47 0.18 0.08 -1.32 0.00 0.00 175.29 174.70 1whw s VAL 103 N -1.65 5.36 -0.31 3.63 1.01 -1.26 -2.53 120.40 124.65 1whw s VAL 103 Ca 0.41 0.26 -0.00 0.00 0.00 0.00 0.00 61.98 62.64 1whw s VAL 103 Cb -0.12 -3.52 0.10 0.00 0.00 0.00 0.00 36.38 32.84 1whw s VAL 103 CO 0.24 0.38 0.09 0.12 0.00 0.00 0.00 175.10 175.94 1whw s PHE 104 N 0.72 1.92 -1.04 5.22 5.36 -1.11 -4.77 117.98 124.28 1whw s PHE 104 Ca 0.09 -1.86 0.00 0.00 -0.96 0.00 0.00 56.93 54.21 1whw s PHE 104 Cb -0.12 -1.83 0.00 0.00 -0.34 0.00 0.00 43.02 40.72 1whw s PHE 104 CO 0.02 -0.88 0.00 1.04 -1.46 0.00 0.00 175.22 173.94 1whw n GLN 105 N 4.79 -0.84 -2.07 10.12 1.13 -1.26 -2.84 117.38 126.41 1whw n GLN 105 Ca -0.02 0.68 0.00 0.00 -1.94 0.00 0.00 57.00 55.72 1whw n GLN 105 Cb 0.42 -4.73 0.00 0.00 0.11 0.00 0.00 30.24 26.04 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 -1.26 0.59 2.83 1.08 0.00 -1.26 -5.00 105.19 102.17 1whw n GLY 106 Ca -0.12 -0.80 -0.26 0.00 0.00 0.00 0.00 46.02 44.84 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 -4.16 1.09 -0.60 1.61 1.81 -1.13 -5.08 118.95 112.50 1whw s ARG 107 Ca 0.00 -0.25 -0.26 0.00 -1.72 0.00 0.00 55.73 53.49 1whw s ARG 107 Cb 0.00 -1.62 -0.04 0.00 -0.45 0.00 0.00 34.95 32.84 1whw s ARG 107 CO 0.00 -0.39 2.04 -1.64 -0.68 0.00 0.00 175.30 174.63 1whw s MET 108 N 1.79 2.44 -0.24 3.54 -1.94 -1.26 -2.77 119.30 120.86 1whw s MET 108 Ca 0.03 0.78 -0.29 0.00 -1.71 0.00 0.00 55.69 54.50 1whw s MET 108 Cb -0.14 -4.49 0.00 0.00 2.01 0.00 0.00 34.83 32.21 1whw s MET 108 CO -0.07 -2.97 1.18 -0.51 -0.01 0.00 0.00 175.02 172.64 1whw s LEU 109 N 10.17 4.04 -0.40 -0.03 1.43 -1.05 -4.62 118.68 128.23 1whw s LEU 109 Ca 0.77 1.37 -0.14 0.00 -1.03 0.00 0.00 54.13 55.10 1whw s LEU 109 Cb -0.14 -3.54 0.03 0.00 0.03 0.00 0.00 46.19 42.57 1whw s LEU 109 CO 0.21 -0.83 0.28 -1.00 0.23 0.00 0.00 176.35 175.23 1whw s HIS 110 N 3.65 3.24 -0.34 0.29 3.76 -1.13 -2.62 115.29 122.15 1whw s HIS 110 Ca 0.50 -0.73 -0.14 0.00 -0.15 0.00 0.00 55.06 54.55 1whw s HIS 110 Cb -0.17 -2.58 -0.02 0.00 1.11 0.00 0.00 32.58 30.93 1whw s HIS 110 CO 0.14 -0.62 0.28 0.08 -0.85 0.00 0.00 174.74 173.78 1whw s VAL 111 N 1.64 5.25 -0.03 -0.90 1.01 -1.26 -2.54 120.40 123.57 1whw s VAL 111 Ca 0.04 -0.11 -0.01 0.00 0.00 0.00 0.00 61.98 61.90 1whw s VAL 111 Cb -0.19 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 1whw s VAL 111 CO 0.09 -0.03 0.07 -0.76 0.00 0.00 0.00 175.10 174.46 1whw s LEU 112 N 1.83 3.85 0.24 3.92 1.02 -0.09 -4.82 118.68 124.63 1whw s LEU 112 Ca 0.08 0.16 -0.30 0.00 0.02 0.00 0.00 54.13 54.09 1whw s LEU 112 Cb -0.17 -2.16 -0.09 0.00 0.02 0.00 0.00 46.19 43.79 1whw s LEU 112 CO 0.11 0.30 1.27 -2.16 0.02 0.00 0.00 176.35 175.89 1whw s PRO 113 N -1.53 4.42 -0.02 1.29 0.04 -1.26 -2.01 135.00 135.93 1whw s PRO 113 Ca 0.20 2.05 -0.04 0.00 0.04 0.00 0.00 61.00 63.26 1whw s PRO 113 Cb -0.12 -3.17 0.00 0.00 0.04 0.00 0.00 34.50 31.26 1whw s PRO 113 CO 0.11 -0.16 0.08 0.45 0.04 0.00 0.00 177.00 177.52 1whw s SER 114 N -0.03 -0.02 0.23 6.66 0.15 -1.26 -4.86 113.70 114.57 1whw s SER 114 Ca 0.53 0.00 -0.08 0.00 0.70 0.00 0.00 55.95 57.10 1whw s SER 114 Cb -0.36 0.18 -0.02 0.00 -1.71 0.00 0.00 66.02 64.11 1whw s SER 114 CO 0.42 -0.14 0.33 -0.89 1.20 0.00 0.00 173.24 174.16 1whw s THR 115 N -0.48 0.00 -0.43 6.45 2.01 -1.26 -4.52 115.64 117.41 1whw s THR 115 Ca -0.05 -1.65 -0.32 0.00 0.31 0.00 0.00 61.69 59.98 1whw s THR 115 Cb -0.04 -2.31 -0.15 0.00 0.01 0.00 0.00 72.50 70.01 1whw s THR 115 CO 0.00 -0.01 1.68 -0.38 -0.69 0.00 0.00 174.62 175.22 1whw n ILE 116 N -0.33 0.00 -2.61 1.82 -0.00 -1.26 -4.79 119.36 112.19 1whw n ILE 116 Ca -0.00 0.00 -0.40 0.00 -0.00 0.00 0.00 62.75 62.34 1whw n ILE 116 Cb 0.64 -0.38 0.02 0.00 -0.00 0.00 0.00 39.64 39.92 1whw n ILE 116 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 1whw n LYS 117 N 5.77 5.22 -3.83 0.38 5.02 -1.26 -4.95 118.16 124.50 1whw n LYS 117 Ca 0.43 -4.61 -0.10 0.00 -2.02 0.00 0.00 58.31 52.01 1whw n LYS 117 Cb -0.02 -2.45 -0.08 0.00 -0.02 0.00 0.00 35.03 32.46 1whw n LYS 117 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1whw s LYS 118 N -4.29 0.75 -0.50 1.97 1.02 -1.26 -5.12 119.74 112.31 1whw s LYS 118 Ca 0.40 -0.70 0.03 0.00 0.02 0.00 0.00 55.97 55.72 1whw s LYS 118 Cb 0.21 0.31 0.14 0.00 -0.52 0.00 0.00 37.83 37.97 1whw s LYS 118 CO -0.15 -0.23 0.30 -2.00 -0.92 0.00 0.00 175.35 172.35 1whw s GLU 119 N -2.92 1.59 -0.04 1.68 2.12 -1.26 -5.08 118.70 114.79 1whw s GLU 119 Ca -0.02 -2.37 -0.31 0.00 0.36 0.00 0.00 54.97 52.63 1whw s GLU 119 Cb 0.01 -2.64 0.07 0.00 0.26 0.00 0.00 34.13 31.83 1whw s GLU 119 CO -0.06 -1.19 0.68 0.00 -0.54 0.00 0.00 175.26 174.15 1whw s ALA 120 N -0.12 -1.77 0.00 6.30 0.00 -1.26 -5.17 121.76 119.75 1whw s ALA 120 Ca 0.20 1.30 -0.28 0.00 0.00 0.00 0.00 51.96 53.18 1whw s ALA 120 Cb -0.19 0.02 0.08 0.00 0.00 0.00 0.00 23.12 23.04 1whw s ALA 120 CO -0.05 -0.38 0.74 -1.54 0.00 0.00 0.00 175.76 174.54 1whw s SER 121 N -1.23 -0.53 -0.31 0.00 1.04 -1.26 -4.66 113.70 106.75 1whw s SER 121 Ca -0.11 0.32 -0.27 0.00 0.48 0.00 0.00 55.95 56.38 1whw s SER 121 Cb -0.00 0.49 0.01 0.00 0.10 0.00 0.00 66.02 66.62 1whw s SER 121 CO 0.09 -0.68 0.96 -1.58 0.98 0.00 0.00 173.24 173.02 1whw s GLN 122 N -2.30 4.05 0.10 4.02 0.74 -1.26 -4.93 119.66 120.08 1whw s GLN 122 Ca -0.03 0.91 -0.13 0.00 0.05 0.00 0.00 55.36 56.17 1whw s GLN 122 Cb -0.01 -3.72 -0.14 0.00 1.10 0.00 0.00 33.01 30.24 1whw s GLN 122 CO -0.02 -0.79 1.32 0.77 -0.55 0.00 0.00 175.29 176.03 1whw h SER 123 N 8.04 0.94 -4.00 6.67 0.02 -2.06 -3.49 113.55 119.66 1whw h SER 123 Ca -0.22 -0.61 0.00 0.00 -0.84 0.00 0.00 61.79 60.12 1whw h SER 123 Cb 1.07 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 63.34 1whw h SER 123 CO 0.97 1.39 -0.30 0.61 -1.14 0.00 0.00 176.83 178.36 1whw n GLY 124 N 0.63 -3.39 3.56 -3.77 0.00 -1.26 -4.69 105.19 96.28 1whw n GLY 124 Ca -0.07 -1.08 -0.27 0.00 0.00 0.00 0.00 46.02 44.61 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 -4.93 2.55 0.14 1.61 0.04 -1.26 -4.85 135.00 128.31 1whw s PRO 125 Ca 0.00 -0.43 -0.31 0.00 0.04 0.00 0.00 61.00 60.30 1whw s PRO 125 Cb 0.00 -5.09 -0.08 0.00 0.04 0.00 0.00 34.50 29.37 1whw s PRO 125 CO 0.00 -3.47 1.55 0.77 0.04 0.00 0.00 177.00 175.89 1whw h SER 126 N 11.04 -1.82 -3.48 6.66 0.02 -2.04 -3.39 113.55 120.55 1whw h SER 126 Ca 0.12 0.25 -0.53 0.00 -0.84 0.00 0.00 61.79 60.78 1whw h SER 126 Cb 0.99 0.77 -0.03 0.00 0.14 0.00 0.00 62.40 64.27 1whw h SER 126 CO 1.21 -0.38 0.10 -0.44 -1.14 0.00 0.00 176.83 176.19 1whw s SER 127 N -5.12 7.18 0.00 3.07 0.01 -1.26 -5.32 113.70 112.26 1whw s SER 127 Ca -0.14 1.46 0.00 0.00 1.31 0.00 0.00 55.95 58.58 1whw s SER 127 Cb 0.10 -2.43 0.00 0.00 0.21 0.00 0.00 66.02 63.89 1whw s SER 127 CO 0.62 0.15 0.13 0.61 0.41 0.00 0.00 173.24 175.16