#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 1.68 0.00 1.61 1.04 -1.26 -5.04 113.70 111.73 1whw s SER 31 Ca 0.00 -0.54 0.00 0.00 0.48 0.00 0.00 55.95 55.89 1whw s SER 31 Cb 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 66.02 66.04 1whw s SER 31 CO 0.00 -0.02 0.00 -1.20 0.98 0.00 0.00 173.24 173.00 1whw n SER 32 N 1.58 0.73 0.00 7.02 7.64 -1.26 -5.07 113.62 124.26 1whw n SER 32 Ca -0.20 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.68 1whw n SER 32 Cb 0.54 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.74 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 2.29 -2.42 2.80 0.23 0.00 -1.26 -4.94 105.19 101.91 1whw n GLY 33 Ca 0.00 -0.45 -0.30 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.83 3.94 -0.64 1.61 0.01 -1.26 -5.07 113.70 110.45 1whw s SER 34 Ca 0.00 -2.67 -0.27 0.00 1.31 0.00 0.00 55.95 54.32 1whw s SER 34 Cb 0.00 -1.24 0.00 0.00 0.21 0.00 0.00 66.02 64.99 1whw s SER 34 CO 0.00 -0.27 1.56 -0.55 0.41 0.00 0.00 173.24 174.39 1whw s SER 35 N 0.25 5.79 0.00 2.44 0.15 -1.26 -3.59 113.70 117.48 1whw s SER 35 Ca 0.17 0.08 0.00 0.00 0.70 0.00 0.00 55.95 56.89 1whw s SER 35 Cb -0.24 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.52 1whw s SER 35 CO -0.01 -2.03 0.00 0.61 1.20 0.00 0.00 173.24 173.01 1whw n GLY 36 N 5.48 1.87 3.01 9.45 0.00 -1.26 -5.13 105.19 118.61 1whw n GLY 36 Ca 0.13 -0.14 -0.17 0.00 0.00 0.00 0.00 46.02 45.84 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 0.00 0.89 -0.25 1.61 0.15 -1.24 -5.01 113.70 109.86 1whw s SER 37 Ca 0.00 -0.23 0.13 0.00 0.70 0.00 0.00 55.95 56.55 1whw s SER 37 Cb 0.00 -0.07 0.46 0.00 -1.71 0.00 0.00 66.02 64.71 1whw s SER 37 CO 0.00 0.03 1.17 0.61 1.20 0.00 0.00 173.24 176.25 1whw n GLY 38 N 2.56 4.71 3.82 9.45 0.00 -1.24 -4.64 105.19 119.85 1whw n GLY 38 Ca -0.15 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.60 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 -3.34 4.20 -0.11 1.61 3.52 -1.26 -1.14 118.95 122.43 1whw s ARG 39 Ca 0.42 1.09 -0.09 0.00 -0.13 0.00 0.00 55.73 57.02 1whw s ARG 39 Cb 0.38 -2.19 0.03 0.00 -1.56 0.00 0.00 34.95 31.62 1whw s ARG 39 CO -0.01 -0.04 0.29 -0.51 -0.81 0.00 0.00 175.30 174.21 1whw s LEU 40 N -3.25 0.77 -0.23 -0.88 1.43 -0.20 -4.11 118.68 112.22 1whw s LEU 40 Ca 0.61 0.59 -0.22 0.00 -1.03 0.00 0.00 54.13 54.08 1whw s LEU 40 Cb -0.09 0.97 -0.02 0.00 0.03 0.00 0.00 46.19 47.08 1whw s LEU 40 CO 0.15 -0.12 0.71 0.12 0.23 0.00 0.00 176.35 177.44 1whw s PHE 41 N 0.39 3.32 0.01 0.29 5.36 -0.85 -2.66 117.98 123.84 1whw s PHE 41 Ca -0.02 0.98 0.08 0.00 -0.96 0.00 0.00 56.93 57.01 1whw s PHE 41 Cb -0.04 -2.91 -0.02 0.00 -0.34 0.00 0.00 43.02 39.71 1whw s PHE 41 CO -0.02 -0.31 -0.26 0.08 -1.46 0.00 0.00 175.22 173.26 1whw s VAL 42 N 2.46 2.15 0.23 3.12 1.01 -1.00 -1.67 120.40 126.69 1whw s VAL 42 Ca 0.30 -1.22 -0.05 0.00 0.00 0.00 0.00 61.98 61.02 1whw s VAL 42 Cb -0.16 -1.79 -0.02 0.00 0.00 0.00 0.00 36.38 34.41 1whw s VAL 42 CO 0.09 0.48 0.29 0.00 0.00 0.00 0.00 175.10 175.96 1whw s ARG 43 N -0.91 1.41 -0.47 2.72 1.70 -1.15 -1.51 118.95 120.74 1whw s ARG 43 Ca 0.11 -1.52 -0.01 0.00 -0.47 0.00 0.00 55.73 53.84 1whw s ARG 43 Cb -0.10 0.36 -0.01 0.00 -0.57 0.00 0.00 34.95 34.63 1whw s ARG 43 CO 0.01 -0.53 0.40 -1.71 -1.08 0.00 0.00 175.30 172.39 1whw n ASN 44 N -0.45 -2.98 -4.38 -2.89 5.15 -0.11 -2.86 115.26 106.75 1whw n ASN 44 Ca 0.01 -0.28 -0.40 0.00 -0.60 0.00 0.00 54.58 53.31 1whw n ASN 44 Cb 0.64 -2.45 -0.11 0.00 -0.53 0.00 0.00 39.78 37.33 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 -3.91 4.58 0.20 1.20 2.01 -1.24 -4.33 118.68 117.19 1whw s LEU 45 Ca 0.10 -0.92 -0.32 0.00 0.01 0.00 0.00 54.13 52.99 1whw s LEU 45 Cb -0.01 -2.01 -0.14 0.00 0.01 0.00 0.00 46.19 44.04 1whw s LEU 45 CO 0.31 -0.35 1.35 -0.24 1.01 0.00 0.00 176.35 178.43 1whw n SER 46 N 4.98 2.29 0.16 2.29 2.88 -1.26 -4.46 113.62 120.51 1whw n SER 46 Ca -0.12 1.13 0.18 0.00 -1.33 0.00 0.00 58.87 58.73 1whw n SER 46 Cb 0.46 -1.35 0.79 0.00 -0.75 0.00 0.00 64.21 63.37 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 4.21 0.00 0.00 0.66 0.05 -1.93 0.26 116.97 120.22 1whw h TYR 47 Ca -0.45 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.33 1whw h TYR 47 Cb 1.30 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.04 1whw h TYR 47 CO 0.57 0.00 0.00 0.25 -1.05 0.00 0.00 178.16 177.93 1whw n THR 48 N -3.75 1.01 -2.93 -2.88 -2.24 -1.26 -4.68 114.28 97.54 1whw n THR 48 Ca 0.04 0.46 -0.36 0.00 -2.27 0.00 0.00 64.05 61.92 1whw n THR 48 Cb 0.45 -1.41 -0.06 0.00 -2.10 0.00 0.00 70.33 67.20 1whw n THR 48 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1whw s SER 49 N -3.99 7.15 0.10 3.42 0.15 0.91 -5.08 113.70 116.36 1whw s SER 49 Ca 0.01 1.62 0.10 0.00 0.70 0.00 0.00 55.95 58.38 1whw s SER 49 Cb 0.07 -2.50 -0.04 0.00 -1.71 0.00 0.00 66.02 61.85 1whw s SER 49 CO 0.28 -0.07 -0.23 -0.44 1.20 0.00 0.00 173.24 173.98 1whw s SER 50 N -1.74 3.53 0.34 5.45 0.01 -1.26 -4.99 113.70 115.04 1whw s SER 50 Ca 0.49 -0.62 0.13 0.00 1.31 0.00 0.00 55.95 57.26 1whw s SER 50 Cb -0.16 -0.38 1.09 0.00 0.21 0.00 0.00 66.02 66.77 1whw s SER 50 CO 0.21 0.20 1.60 -0.08 0.41 0.00 0.00 173.24 175.58 1whw h GLU 51 N 4.09 0.07 -0.25 12.44 4.81 -1.98 0.64 114.58 134.40 1whw h GLU 51 Ca -0.49 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 58.72 1whw h GLU 51 Cb 1.16 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.52 1whw h GLU 51 CO 0.43 0.04 0.12 1.49 -0.73 0.00 0.00 179.01 180.36 1whw h GLU 52 N 0.07 0.36 -0.43 1.92 4.81 -2.00 -1.40 114.58 117.91 1whw h GLU 52 Ca 0.74 -0.05 0.07 0.00 -0.13 0.00 0.00 59.36 59.98 1whw h GLU 52 Cb 1.78 -0.06 -0.06 0.00 0.63 0.00 0.00 28.75 31.04 1whw h GLU 52 CO -0.78 0.36 0.11 -0.44 -0.73 0.00 0.00 179.01 177.52 1whw h ASP 53 N 0.27 0.05 -0.00 1.04 5.19 -0.14 -2.35 116.42 120.48 1whw h ASP 53 Ca 0.09 0.07 -0.00 0.00 -0.62 0.00 0.00 57.03 56.56 1whw h ASP 53 Cb 0.11 0.08 -0.00 0.00 0.18 0.00 0.00 39.33 39.71 1whw h ASP 53 CO -0.01 0.06 0.00 -0.07 -3.12 0.00 0.00 179.24 176.10 1whw h LEU 54 N 0.25 0.00 -0.50 1.55 3.38 -1.17 -1.83 115.31 116.98 1whw h LEU 54 Ca 0.21 -0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.18 1whw h LEU 54 Cb 0.25 -0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.90 1whw h LEU 54 CO -0.26 0.07 -0.48 -0.33 0.09 0.00 0.00 178.44 177.54 1whw h GLU 55 N -0.07 -0.28 -0.22 1.13 5.08 -0.83 -0.88 114.58 118.50 1whw h GLU 55 Ca 0.00 0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.41 1whw h GLU 55 Cb 0.07 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 1whw h GLU 55 CO -0.00 -0.19 0.02 0.87 -1.00 0.00 0.00 179.01 178.71 1whw h LYS 56 N -0.29 0.10 0.00 2.33 6.56 -1.37 0.43 116.57 124.32 1whw h LYS 56 Ca 0.14 -0.01 0.00 0.00 -1.06 0.00 0.00 60.65 59.72 1whw h LYS 56 Cb 0.57 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 32.21 1whw h LYS 56 CO -0.64 0.07 0.00 -0.11 -2.06 0.00 0.00 179.45 176.70 1whw n LEU 57 N -5.11 0.00 -0.19 2.94 7.94 -0.45 -0.97 117.00 121.16 1whw n LEU 57 Ca -0.02 0.95 0.03 0.00 -1.11 0.00 0.00 56.01 55.86 1whw n LEU 57 Cb 0.11 -0.45 0.30 0.00 0.53 0.00 0.00 43.42 43.90 1whw n LEU 57 CO 0.27 -0.45 1.23 -0.26 -1.11 0.00 0.00 177.39 177.06 1whw h PHE 58 N 0.00 0.85 -0.99 1.96 0.04 -1.23 -1.97 116.94 115.59 1whw h PHE 58 Ca 0.00 0.02 0.19 0.00 2.80 0.00 0.00 57.97 60.98 1whw h PHE 58 Cb 0.00 -0.28 -0.10 0.00 2.20 0.00 0.00 35.95 37.77 1whw h PHE 58 CO -0.50 0.51 0.61 1.03 -0.60 0.00 0.00 178.31 179.36 1whw h SER 59 N 0.89 0.73 -0.46 2.17 0.87 0.66 -0.73 113.55 117.68 1whw h SER 59 Ca 0.28 0.09 0.08 0.00 -1.23 0.00 0.00 61.79 61.01 1whw h SER 59 Cb 0.01 -0.05 -0.07 0.00 -0.44 0.00 0.00 62.40 61.86 1whw h SER 59 CO -0.07 0.27 0.05 0.00 -0.53 0.00 0.00 176.83 176.54 1whw h ALA 60 N 1.63 0.48 -0.04 6.23 0.00 -0.24 -0.19 119.26 127.12 1whw h ALA 60 Ca 0.56 0.12 -0.05 0.00 0.00 0.00 0.00 54.91 55.54 1whw h ALA 60 Cb 0.94 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.90 1whw h ALA 60 CO -0.35 -0.35 -0.19 1.88 0.00 0.00 0.00 179.25 180.24 1whw h TYR 61 N 0.17 0.07 0.00 0.00 0.05 -1.25 -3.47 116.97 112.53 1whw h TYR 61 Ca 0.23 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 59.01 1whw h TYR 61 Cb 0.33 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 38.05 1whw h TYR 61 CO -0.26 0.25 0.00 0.41 -1.05 0.00 0.00 178.16 177.51 1whw n GLY 62 N -0.92 0.31 3.66 3.88 0.00 -0.08 -4.80 105.19 107.23 1whw n GLY 62 Ca -0.02 -0.90 -0.43 0.00 0.00 0.00 0.00 46.02 44.67 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 4.15 -0.07 1.61 0.04 -1.26 -3.83 135.00 133.65 1whw s PRO 63 Ca 0.00 1.97 -0.30 0.00 0.04 0.00 0.00 61.00 62.72 1whw s PRO 63 Cb 0.00 -3.93 -0.03 0.00 0.04 0.00 0.00 34.50 30.59 1whw s PRO 63 CO 0.00 -0.86 1.12 -0.51 0.04 0.00 0.00 177.00 176.80 1whw s LEU 64 N 4.01 4.27 0.10 -3.56 1.43 -1.26 -2.34 118.68 121.33 1whw s LEU 64 Ca 0.68 1.72 0.14 0.00 -1.03 0.00 0.00 54.13 55.63 1whw s LEU 64 Cb -0.29 -3.56 -0.12 0.00 0.03 0.00 0.00 46.19 42.25 1whw s LEU 64 CO 0.25 -0.52 0.99 0.77 0.23 0.00 0.00 176.35 178.07 1whw h SER 65 N 7.28 0.00 -2.97 2.29 4.64 -1.52 -3.45 113.55 119.82 1whw h SER 65 Ca -0.34 0.00 0.09 0.00 -0.47 0.00 0.00 61.79 61.07 1whw h SER 65 Cb 1.16 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 62.98 1whw h SER 65 CO 0.86 0.70 0.52 -0.70 -0.87 0.00 0.00 176.83 177.35 1whw s GLU 66 N -2.84 0.42 0.09 4.77 2.12 -1.06 -4.99 118.70 117.21 1whw s GLU 66 Ca -0.01 0.51 0.10 0.00 0.36 0.00 0.00 54.97 55.93 1whw s GLU 66 Cb 0.08 0.20 -0.03 0.00 0.26 0.00 0.00 34.13 34.64 1whw s GLU 66 CO 0.80 -0.05 -0.26 -1.17 -0.54 0.00 0.00 175.26 174.04 1whw s LEU 67 N 0.28 2.25 -0.30 2.70 2.96 -1.26 -1.67 118.68 123.65 1whw s LEU 67 Ca 0.03 -0.67 -0.01 0.00 -0.22 0.00 0.00 54.13 53.25 1whw s LEU 67 Cb -0.05 -1.22 0.10 0.00 0.50 0.00 0.00 46.19 45.52 1whw s LEU 67 CO -0.08 0.21 0.09 -2.28 -1.32 0.00 0.00 176.35 172.97 1whw s HIS 68 N -0.95 1.44 -0.50 5.38 5.65 -0.39 -5.02 115.29 120.89 1whw s HIS 68 Ca 0.12 -1.52 0.00 0.00 0.25 0.00 0.00 55.06 53.92 1whw s HIS 68 Cb -0.10 -1.52 0.13 0.00 -1.18 0.00 0.00 32.58 29.91 1whw s HIS 68 CO 0.04 -0.84 0.27 -0.47 -0.65 0.00 0.00 174.74 173.09 1whw s TYR 69 N 1.71 3.43 0.33 3.88 5.04 -1.26 -1.41 117.35 129.08 1whw s TYR 69 Ca 0.08 -2.86 -0.28 0.00 -2.44 0.00 0.00 57.07 51.57 1whw s TYR 69 Cb -0.17 -3.04 -0.10 0.00 0.35 0.00 0.00 41.96 39.00 1whw s TYR 69 CO -0.25 -0.85 1.22 -1.25 -1.34 0.00 0.00 175.55 173.07 1whw s PRO 70 N 0.25 4.38 0.01 4.97 0.04 -1.26 -5.05 135.00 138.35 1whw s PRO 70 Ca 0.14 2.02 -0.01 0.00 0.04 0.00 0.00 61.00 63.19 1whw s PRO 70 Cb -0.22 -3.03 -0.01 0.00 0.04 0.00 0.00 34.50 31.27 1whw s PRO 70 CO -0.03 -0.09 0.01 0.42 0.04 0.00 0.00 177.00 177.34 1whw s ILE 71 N -1.20 0.09 0.19 0.56 -1.09 -1.26 -4.29 121.20 114.21 1whw s ILE 71 Ca 0.49 -0.77 -0.30 0.00 -2.23 0.00 0.00 60.65 57.84 1whw s ILE 71 Cb -0.36 -0.27 -0.08 0.00 -1.58 0.00 0.00 42.46 40.18 1whw s ILE 71 CO 0.47 -0.42 1.14 -0.62 -1.23 0.00 0.00 174.94 174.27 1whw s ASP 72 N -1.28 7.19 0.00 3.58 -1.08 -0.70 -4.89 116.67 119.49 1whw s ASP 72 Ca -0.14 2.16 0.30 0.00 -0.52 0.00 0.00 52.55 54.34 1whw s ASP 72 Cb -0.09 -2.61 1.75 0.00 -1.46 0.00 0.00 42.92 40.51 1whw s ASP 72 CO -0.00 -0.28 2.09 -1.54 0.52 0.00 0.00 175.17 175.96 1whw n SER 73 N 2.36 0.00 -0.05 -0.34 3.41 -1.26 -0.46 113.62 117.28 1whw n SER 73 Ca 0.03 -0.88 -0.08 0.00 -0.26 0.00 0.00 58.87 57.68 1whw n SER 73 Cb 0.45 -0.02 -0.03 0.00 -0.26 0.00 0.00 64.21 64.36 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1whw n LEU 74 N -1.02 1.60 0.08 1.04 4.77 -1.26 -4.67 117.00 117.53 1whw n LEU 74 Ca 0.22 0.26 0.12 0.00 -0.03 0.00 0.00 56.01 56.58 1whw n LEU 74 Cb 0.11 -0.59 0.25 0.00 -2.33 0.00 0.00 43.42 40.86 1whw n LEU 74 CO 0.17 -0.30 0.55 0.71 -1.33 0.00 0.00 177.39 177.19 1whw h THR 75 N -0.66 0.00 -2.67 -5.08 1.35 -1.99 -3.47 112.91 100.39 1whw h THR 75 Ca -0.08 -0.50 -0.39 0.00 -0.55 0.00 0.00 66.41 64.89 1whw h THR 75 Cb 0.78 1.24 -0.03 0.00 -1.73 0.00 0.00 68.15 68.42 1whw h THR 75 CO -0.05 0.00 -0.49 0.29 -0.25 0.00 0.00 175.52 175.02 1whw n LYS 76 N -2.20 -1.54 -4.15 4.72 4.76 0.39 -4.97 118.16 115.17 1whw n LYS 76 Ca 0.04 0.95 -0.16 0.00 -2.87 0.00 0.00 58.31 56.27 1whw n LYS 76 Cb 0.44 -5.52 -0.12 0.00 -1.84 0.00 0.00 35.03 27.99 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 -4.90 0.76 0.25 1.97 1.02 -1.25 -4.80 119.74 112.79 1whw s LYS 77 Ca 0.00 -0.95 -0.30 0.00 0.02 0.00 0.00 55.97 54.74 1whw s LYS 77 Cb 0.00 -0.66 -0.09 0.00 -0.52 0.00 0.00 37.83 36.56 1whw s LYS 77 CO 0.00 0.13 1.27 -1.25 -0.92 0.00 0.00 175.35 174.58 1whw s PRO 78 N -1.90 4.43 0.47 -1.68 0.04 -1.26 -1.72 135.00 133.37 1whw s PRO 78 Ca -0.02 2.05 0.22 0.00 0.04 0.00 0.00 61.00 63.28 1whw s PRO 78 Cb -0.09 -3.16 1.16 0.00 0.04 0.00 0.00 34.50 32.45 1whw s PRO 78 CO 0.01 -0.15 1.98 0.87 0.04 0.00 0.00 177.00 179.75 1whw h LYS 79 N 4.59 0.00 0.00 4.56 1.57 -1.93 -3.45 116.57 121.92 1whw h LYS 79 Ca -0.46 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1whw h LYS 79 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1whw h LYS 79 CO 0.72 0.20 0.00 0.41 -0.57 0.00 0.00 179.45 180.21 1whw n GLY 80 N -0.61 1.03 3.57 3.86 0.00 -1.26 -4.96 105.19 106.83 1whw n GLY 80 Ca -0.02 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 -1.74 -0.62 0.22 1.61 -0.12 -1.26 -0.93 117.98 115.13 1whw s PHE 81 Ca 0.00 1.27 -0.15 0.00 -0.05 0.00 0.00 56.93 58.00 1whw s PHE 81 Cb 0.00 0.37 0.01 0.00 -0.63 0.00 0.00 43.02 42.77 1whw s PHE 81 CO 0.00 -0.45 0.49 0.00 -0.05 0.00 0.00 175.22 175.21 1whw s ALA 82 N -0.57 -0.59 -0.18 1.99 0.00 -0.57 -4.31 121.76 117.54 1whw s ALA 82 Ca -0.05 -0.55 0.01 0.00 0.00 0.00 0.00 51.96 51.37 1whw s ALA 82 Cb -0.02 0.93 0.03 0.00 0.00 0.00 0.00 23.12 24.06 1whw s ALA 82 CO 0.04 -0.82 -0.12 -0.06 0.00 0.00 0.00 175.76 174.80 1whw s PHE 83 N -3.94 2.28 -0.10 0.00 0.08 -0.50 -2.39 117.98 113.41 1whw s PHE 83 Ca 0.15 -1.41 -0.04 0.00 0.12 0.00 0.00 56.93 55.75 1whw s PHE 83 Cb -0.01 -1.61 -0.04 0.00 -0.57 0.00 0.00 43.02 40.80 1whw s PHE 83 CO 0.03 -0.71 0.06 0.08 -0.10 0.00 0.00 175.22 174.58 1whw s VAL 84 N 1.45 4.78 -0.23 -0.44 1.01 -1.09 -1.26 120.40 124.62 1whw s VAL 84 Ca 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 61.98 61.92 1whw s VAL 84 Cb -0.15 -3.04 0.06 0.00 0.00 0.00 0.00 36.38 33.25 1whw s VAL 84 CO -0.09 0.61 -0.02 -0.89 0.00 0.00 0.00 175.10 174.71 1whw s THR 85 N -0.94 1.30 0.11 3.92 2.01 -0.67 -1.03 115.64 120.34 1whw s THR 85 Ca 0.14 -1.13 -0.25 0.00 0.31 0.00 0.00 61.69 60.75 1whw s THR 85 Cb -0.12 -1.66 -0.07 0.00 0.01 0.00 0.00 72.50 70.67 1whw s THR 85 CO 0.03 -0.18 0.78 -0.36 -0.69 0.00 0.00 174.62 174.20 1whw s PHE 86 N 1.49 3.83 0.16 4.92 0.08 -0.29 -1.38 117.98 126.77 1whw s PHE 86 Ca -0.03 1.57 -0.16 0.00 0.12 0.00 0.00 56.93 58.43 1whw s PHE 86 Cb -0.18 -2.81 0.08 0.00 -0.57 0.00 0.00 43.02 39.54 1whw s PHE 86 CO -0.08 0.39 1.72 1.98 -0.10 0.00 0.00 175.22 179.13 1whw h MET 87 N 5.00 0.16 -6.32 0.44 4.05 -1.78 -3.30 114.93 113.17 1whw h MET 87 Ca -0.45 -0.01 -0.68 0.00 -0.28 0.00 0.00 59.70 58.28 1whw h MET 87 Cb 1.21 -0.04 -0.18 0.00 -0.80 0.00 0.00 31.60 31.79 1whw h MET 87 CO 0.68 0.11 -0.72 -0.06 0.23 0.00 0.00 176.91 177.15 1whw s PHE 88 N -6.17 2.83 0.26 1.39 0.08 -1.26 -4.73 117.98 110.38 1whw s PHE 88 Ca -0.13 -0.07 0.04 0.00 0.12 0.00 0.00 56.93 56.88 1whw s PHE 88 Cb 0.13 -1.59 0.35 0.00 -0.57 0.00 0.00 43.02 41.33 1whw s PHE 88 CO 0.71 0.34 1.64 -1.00 -0.10 0.00 0.00 175.22 176.81 1whw h PRO 89 N 4.61 0.33 -0.55 0.24 0.13 -1.82 -2.90 132.00 132.04 1whw h PRO 89 Ca -0.48 -0.17 0.11 0.00 -0.87 0.00 0.00 66.00 64.58 1whw h PRO 89 Cb 1.17 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 32.21 1whw h PRO 89 CO 0.53 0.72 0.04 1.05 -0.23 0.00 0.00 178.00 180.10 1whw h GLU 90 N 0.27 0.15 -0.04 0.86 4.11 -1.95 -0.74 114.58 117.24 1whw h GLU 90 Ca 0.02 -0.01 -0.18 0.00 0.07 0.00 0.00 59.36 59.26 1whw h GLU 90 Cb 0.90 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1whw h GLU 90 CO 0.07 0.10 -0.75 0.45 0.07 0.00 0.00 179.01 178.95 1whw h HIS 91 N 0.15 0.36 0.00 2.06 3.86 -1.86 -3.04 115.15 116.68 1whw h HIS 91 Ca 0.28 -0.17 -0.00 0.00 -1.16 0.00 0.00 60.37 59.32 1whw h HIS 91 Cb 0.43 -0.05 -0.00 0.00 1.06 0.00 0.00 27.41 28.85 1whw h HIS 91 CO -0.30 0.92 -0.01 0.00 0.86 0.00 0.00 177.93 179.40 1whw h ALA 92 N 1.04 1.46 0.00 2.45 0.00 -0.96 -2.49 119.26 120.75 1whw h ALA 92 Ca -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1whw h ALA 92 Cb 1.33 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.12 1whw h ALA 92 CO 0.12 0.01 -0.02 0.28 0.00 0.00 0.00 179.25 179.63 1whw h VAL 93 N 0.00 1.75 -0.09 0.00 2.07 -1.17 -3.09 116.25 115.72 1whw h VAL 93 Ca -0.00 -2.23 0.04 0.00 0.82 0.00 0.00 66.70 65.33 1whw h VAL 93 Cb 0.02 3.26 -0.06 0.00 -1.52 0.00 0.00 31.29 32.99 1whw h VAL 93 CO 0.00 0.58 -0.29 0.50 0.02 0.00 0.00 177.57 178.38 1whw h LYS 94 N -0.92 -0.37 -0.29 1.57 1.63 -1.48 -0.96 116.57 115.76 1whw h LYS 94 Ca -0.00 0.03 0.06 0.00 -0.85 0.00 0.00 60.65 59.88 1whw h LYS 94 Cb 0.97 0.08 -0.07 0.00 -0.60 0.00 0.00 32.23 32.61 1whw h LYS 94 CO 0.00 -0.24 -0.14 0.00 -3.45 0.00 0.00 179.45 175.62 1whw h ALA 95 N 0.47 0.08 0.00 5.00 0.00 -1.61 0.25 119.26 123.45 1whw h ALA 95 Ca 0.09 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1whw h ALA 95 Cb 0.51 0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1whw h ALA 95 CO -0.31 -0.54 0.00 -0.92 0.00 0.00 0.00 179.25 177.48 1whw h TYR 96 N -0.11 0.00 0.02 0.00 3.20 -1.34 0.84 116.97 119.59 1whw h TYR 96 Ca 0.15 0.00 -0.29 0.00 3.14 0.00 0.00 58.73 61.73 1whw h TYR 96 Cb 0.33 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.56 1whw h TYR 96 CO -0.34 0.00 -1.64 0.00 -1.64 0.00 0.00 178.16 174.54 1whw h ALA 97 N 2.00 0.66 0.00 1.82 0.00 0.78 -3.31 119.26 121.22 1whw h ALA 97 Ca 0.00 -1.37 -0.02 0.00 0.00 0.00 0.00 54.91 53.51 1whw h ALA 97 Cb 0.02 0.42 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 1whw h ALA 97 CO 0.00 1.50 -0.88 0.39 0.00 0.00 0.00 179.25 180.26 1whw n GLU 98 N -3.15 0.50 -0.03 0.00 -0.58 -0.12 -4.62 120.64 112.65 1whw n GLU 98 Ca -0.16 0.34 -0.14 0.00 -0.42 0.00 0.00 57.16 56.78 1whw n GLU 98 Cb 1.04 -1.54 -0.08 0.00 -0.57 0.00 0.00 31.44 30.29 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 0.04 -0.39 2.62 2.07 0.40 -3.40 116.25 116.60 1whw h VAL 99 Ca -0.03 0.00 -0.61 0.00 0.82 0.00 0.00 66.70 66.88 1whw h VAL 99 Cb 0.85 0.04 -0.05 0.00 -1.52 0.00 0.00 31.29 30.61 1whw h VAL 99 CO -0.02 0.00 1.55 -0.67 0.02 0.00 0.00 177.57 178.45 1whw n ASP 100 N -5.43 1.01 0.00 0.57 2.03 -1.24 0.19 116.55 113.67 1whw n ASP 100 Ca -0.05 0.30 0.00 0.00 0.52 0.00 0.00 54.79 55.56 1whw n ASP 100 Cb 0.37 -1.05 0.00 0.00 -0.72 0.00 0.00 41.12 39.72 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 6.75 1.40 3.63 0.27 0.00 -1.11 -4.91 105.19 111.22 1whw n GLY 101 Ca 0.55 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.33 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 -0.21 2.11 -0.08 1.61 -2.07 0.13 -4.97 119.66 116.18 1whw s GLN 102 Ca 0.00 -1.67 -0.01 0.00 -1.82 0.00 0.00 55.36 51.86 1whw s GLN 102 Cb 0.00 -1.98 -0.03 0.00 -1.09 0.00 0.00 33.01 29.91 1whw s GLN 102 CO 0.00 0.19 -0.03 0.08 -1.32 0.00 0.00 175.29 174.22 1whw s VAL 103 N -2.47 4.06 -0.17 3.63 1.01 -1.26 0.29 120.40 125.49 1whw s VAL 103 Ca 0.34 -0.34 -0.04 0.00 0.00 0.00 0.00 61.98 61.94 1whw s VAL 103 Cb -0.02 -2.69 0.06 0.00 0.00 0.00 0.00 36.38 33.73 1whw s VAL 103 CO 0.19 0.60 0.07 0.12 0.00 0.00 0.00 175.10 176.08 1whw s PHE 104 N -0.82 0.48 -1.69 5.22 5.36 0.44 -4.82 117.98 122.15 1whw s PHE 104 Ca 0.12 -0.45 0.00 0.00 -0.96 0.00 0.00 56.93 55.64 1whw s PHE 104 Cb -0.11 -0.79 0.00 0.00 -0.34 0.00 0.00 43.02 41.77 1whw s PHE 104 CO 0.02 -0.52 0.00 1.04 -1.46 0.00 0.00 175.22 174.30 1whw n GLN 105 N 5.20 -1.51 -1.20 10.12 3.00 -1.26 -1.76 117.38 129.97 1whw n GLN 105 Ca -0.07 0.96 0.00 0.00 -0.01 0.00 0.00 57.00 57.88 1whw n GLN 105 Cb 0.48 -5.50 0.00 0.00 0.00 0.00 0.00 30.24 25.23 1whw n GLN 105 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1whw n GLY 106 N -0.97 0.62 2.83 1.08 0.00 -1.26 -4.81 105.19 102.68 1whw n GLY 106 Ca -0.22 -0.78 -0.23 0.00 0.00 0.00 0.00 46.02 44.79 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 -2.50 0.82 -0.46 1.61 0.52 -0.73 -5.01 118.95 113.20 1whw s ARG 107 Ca 0.00 -0.01 -0.27 0.00 -0.52 0.00 0.00 55.73 54.92 1whw s ARG 107 Cb 0.00 -1.02 -0.02 0.00 0.52 0.00 0.00 34.95 34.42 1whw s ARG 107 CO 0.00 -0.23 1.87 1.41 0.02 0.00 0.00 175.30 178.37 1whw s MET 108 N 1.60 2.95 -0.01 3.54 -2.45 -1.26 -0.42 119.30 123.25 1whw s MET 108 Ca -0.00 1.09 -0.30 0.00 -1.25 0.00 0.00 55.69 55.22 1whw s MET 108 Cb -0.13 -4.30 -0.05 0.00 1.25 0.00 0.00 34.83 31.59 1whw s MET 108 CO -0.04 -2.33 1.43 -0.51 1.05 0.00 0.00 175.02 174.62 1whw s LEU 109 N 8.19 4.31 -0.34 4.11 1.43 0.15 -4.67 118.68 131.86 1whw s LEU 109 Ca 0.76 2.13 -0.03 0.00 -1.03 0.00 0.00 54.13 55.95 1whw s LEU 109 Cb -0.18 -3.56 0.06 0.00 0.03 0.00 0.00 46.19 42.55 1whw s LEU 109 CO 0.28 -0.74 0.08 -1.00 0.23 0.00 0.00 176.35 175.20 1whw s HIS 110 N 2.56 3.35 -0.20 0.29 3.76 -1.13 -2.74 115.29 121.18 1whw s HIS 110 Ca 0.65 -1.89 -0.09 0.00 -0.15 0.00 0.00 55.06 53.58 1whw s HIS 110 Cb -0.32 -2.46 -0.04 0.00 1.11 0.00 0.00 32.58 30.87 1whw s HIS 110 CO 0.26 -0.83 0.09 0.08 -0.85 0.00 0.00 174.74 173.50 1whw s VAL 111 N 1.27 5.00 0.00 -0.90 1.01 -1.26 -2.94 120.40 122.57 1whw s VAL 111 Ca -0.01 0.05 0.05 0.00 0.00 0.00 0.00 61.98 62.07 1whw s VAL 111 Cb -0.21 -3.28 -0.02 0.00 0.00 0.00 0.00 36.38 32.88 1whw s VAL 111 CO -0.01 0.43 -0.16 -0.76 0.00 0.00 0.00 175.10 174.60 1whw s LEU 112 N 0.56 2.07 0.28 3.92 1.43 -0.67 -4.81 118.68 121.46 1whw s LEU 112 Ca 0.05 -0.35 -0.29 0.00 -1.03 0.00 0.00 54.13 52.51 1whw s LEU 112 Cb -0.12 -0.81 -0.10 0.00 0.03 0.00 0.00 46.19 45.19 1whw s LEU 112 CO 0.01 0.16 1.25 -2.16 0.23 0.00 0.00 176.35 175.84 1whw s PRO 113 N -0.61 4.44 -0.01 1.29 0.04 -1.26 -2.00 135.00 136.89 1whw s PRO 113 Ca 0.06 2.06 0.02 0.00 0.04 0.00 0.00 61.00 63.17 1whw s PRO 113 Cb -0.07 -3.14 -0.00 0.00 0.04 0.00 0.00 34.50 31.33 1whw s PRO 113 CO 0.00 -0.10 -0.07 0.45 0.04 0.00 0.00 177.00 177.32 1whw s SER 114 N -0.33 0.89 0.07 6.66 0.15 -1.26 -4.89 113.70 114.99 1whw s SER 114 Ca 0.50 -0.14 -0.03 0.00 0.70 0.00 0.00 55.95 56.99 1whw s SER 114 Cb -0.37 -0.16 -0.03 0.00 -1.71 0.00 0.00 66.02 63.75 1whw s SER 114 CO 0.45 0.07 0.04 0.42 1.20 0.00 0.00 173.24 175.42 1whw s THR 115 N 0.02 0.19 0.10 6.45 -4.23 -1.26 -4.69 115.64 112.22 1whw s THR 115 Ca 0.00 -1.66 -0.31 0.00 -1.18 0.00 0.00 61.69 58.54 1whw s THR 115 Cb -0.05 -1.54 -0.08 0.00 1.34 0.00 0.00 72.50 72.17 1whw s THR 115 CO -0.00 -0.84 1.41 -0.63 -0.54 0.00 0.00 174.62 174.01 1whw s ILE 116 N -3.92 3.31 -0.25 2.99 1.01 -1.26 -5.00 121.20 118.08 1whw s ILE 116 Ca 0.09 0.92 -0.02 0.00 0.00 0.00 0.00 60.65 61.64 1whw s ILE 116 Cb 0.07 -3.59 0.08 0.00 0.01 0.00 0.00 42.46 39.03 1whw s ILE 116 CO -0.09 0.06 0.05 -0.54 0.00 0.00 0.00 174.94 174.43 1whw s LYS 117 N 1.29 0.75 -0.06 2.79 -0.14 -1.26 -5.12 119.74 117.98 1whw s LYS 117 Ca 0.65 -0.72 0.04 0.00 -1.36 0.00 0.00 55.97 54.58 1whw s LYS 117 Cb -0.37 -2.07 -0.02 0.00 -1.68 0.00 0.00 37.83 33.70 1whw s LYS 117 CO 0.30 -0.78 -0.20 -1.59 -0.76 0.00 0.00 175.35 172.32 1whw s LYS 118 N 1.74 2.65 -0.72 1.68 -2.85 -1.26 -5.08 119.74 115.89 1whw s LYS 118 Ca 0.03 -0.81 0.03 0.00 -1.00 0.00 0.00 55.97 54.22 1whw s LYS 118 Cb -0.17 -2.29 0.18 0.00 -2.06 0.00 0.00 37.83 33.48 1whw s LYS 118 CO -0.16 0.43 0.53 -1.21 0.10 0.00 0.00 175.35 175.05 1whw s GLU 119 N -0.27 2.59 0.29 1.78 2.02 -1.26 -5.06 118.70 118.80 1whw s GLU 119 Ca 0.00 -3.22 0.03 0.00 0.02 0.00 0.00 54.97 51.80 1whw s GLU 119 Cb -0.13 -3.54 -0.04 0.00 0.10 0.00 0.00 34.13 30.52 1whw s GLU 119 CO 0.03 -1.26 0.18 0.00 0.02 0.00 0.00 175.26 174.23 1whw s ALA 120 N -1.25 1.80 -0.30 5.21 0.00 -1.26 -5.16 121.76 120.80 1whw s ALA 120 Ca 0.24 -1.81 -0.16 0.00 0.00 0.00 0.00 51.96 50.23 1whw s ALA 120 Cb -0.08 1.28 0.17 0.00 0.00 0.00 0.00 23.12 24.49 1whw s ALA 120 CO -0.13 -0.56 1.08 -1.54 0.00 0.00 0.00 175.76 174.60 1whw s SER 121 N -3.34 -0.42 0.10 0.00 1.04 -1.26 -5.03 113.70 104.79 1whw s SER 121 Ca 0.37 0.59 -0.34 0.00 0.48 0.00 0.00 55.95 57.05 1whw s SER 121 Cb 0.05 1.43 -0.15 0.00 0.10 0.00 0.00 66.02 67.45 1whw s SER 121 CO 0.19 -0.08 1.55 -0.61 0.98 0.00 0.00 173.24 175.26 1whw h GLN 122 N 7.10 -0.74 -2.17 4.02 4.15 -1.98 -3.45 115.11 122.05 1whw h GLN 122 Ca -0.17 0.05 -0.05 0.00 0.77 0.00 0.00 58.65 59.25 1whw h GLN 122 Cb 1.13 0.17 -0.22 0.00 0.21 0.00 0.00 27.48 28.77 1whw h GLN 122 CO 0.10 -0.49 0.03 0.45 -1.93 0.00 0.00 178.83 176.98 1whw s SER 123 N -4.59 -0.71 0.81 -0.69 0.15 -1.26 -5.14 113.70 102.28 1whw s SER 123 Ca -0.16 1.32 0.00 0.00 0.70 0.00 0.00 55.95 57.81 1whw s SER 123 Cb 0.06 1.31 0.00 0.00 -1.71 0.00 0.00 66.02 65.68 1whw s SER 123 CO 0.60 -0.23 0.00 0.61 1.20 0.00 0.00 173.24 175.42 1whw n GLY 124 N 3.00 0.53 3.60 9.45 0.00 -1.26 -4.66 105.19 115.84 1whw n GLY 124 Ca -0.15 -0.89 -0.30 0.00 0.00 0.00 0.00 46.02 44.68 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 -1.09 -0.89 1.61 0.04 -1.26 -4.77 135.00 128.64 1whw s PRO 125 Ca 0.00 -0.01 -0.29 0.00 0.04 0.00 0.00 61.00 60.74 1whw s PRO 125 Cb 0.00 -1.61 -0.19 0.00 0.04 0.00 0.00 34.50 32.74 1whw s PRO 125 CO 0.00 -3.63 2.61 0.43 0.04 0.00 0.00 177.00 176.45 1whw n SER 126 N -4.71 0.65 -4.76 6.66 7.64 -1.26 -4.86 113.62 112.98 1whw n SER 126 Ca 0.12 -0.02 -0.40 0.00 1.01 0.00 0.00 58.87 59.58 1whw n SER 126 Cb 0.59 -1.05 -0.05 0.00 -1.01 0.00 0.00 64.21 62.69 1whw n SER 126 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whw s SER 127 N 9.30 7.34 0.00 6.43 0.01 -1.26 -5.18 113.70 130.35 1whw s SER 127 Ca 1.27 1.59 0.00 0.00 1.31 0.00 0.00 55.95 60.13 1whw s SER 127 Cb -1.00 -2.50 0.00 0.00 0.21 0.00 0.00 66.02 62.73 1whw s SER 127 CO 0.44 0.10 0.00 0.61 0.41 0.00 0.00 173.24 174.80