#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 4.35 0.28 1.61 0.15 -1.26 -5.11 113.70 113.73 1whw s SER 31 Ca 0.00 -0.30 -0.17 0.00 0.70 0.00 0.00 55.95 56.18 1whw s SER 31 Cb 0.00 -1.71 -0.09 0.00 -1.71 0.00 0.00 66.02 62.51 1whw s SER 31 CO 0.00 0.09 0.74 -0.94 1.20 0.00 0.00 173.24 174.33 1whw s SER 32 N 0.83 6.91 0.00 5.45 1.04 -1.26 -4.81 113.70 121.85 1whw s SER 32 Ca -0.02 1.36 0.00 0.00 0.48 0.00 0.00 55.95 57.77 1whw s SER 32 Cb -0.15 -2.40 0.00 0.00 0.10 0.00 0.00 66.02 63.57 1whw s SER 32 CO 0.01 -0.11 0.00 0.61 0.98 0.00 0.00 173.24 174.74 1whw n GLY 33 N 0.10 1.04 3.60 7.32 0.00 -1.26 -4.89 105.19 111.10 1whw n GLY 33 Ca 0.01 -1.58 -0.42 0.00 0.00 0.00 0.00 46.02 44.03 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 -4.00 6.65 -0.08 1.61 0.01 -1.26 -5.03 113.70 111.60 1whw s SER 34 Ca 0.00 0.56 0.03 0.00 1.31 0.00 0.00 55.95 57.85 1whw s SER 34 Cb 0.00 -2.43 0.00 0.00 0.21 0.00 0.00 66.02 63.81 1whw s SER 34 CO 0.00 -0.74 -0.18 -0.44 0.41 0.00 0.00 173.24 172.29 1whw s SER 35 N 1.77 2.42 0.00 2.44 0.01 -1.26 -5.00 113.70 114.08 1whw s SER 35 Ca 0.34 -0.42 0.00 0.00 1.31 0.00 0.00 55.95 57.18 1whw s SER 35 Cb -0.13 -1.04 0.00 0.00 0.21 0.00 0.00 66.02 65.06 1whw s SER 35 CO 0.16 0.11 0.00 0.61 0.41 0.00 0.00 173.24 174.53 1whw n GLY 36 N 3.57 -1.28 3.28 3.44 0.00 -1.26 -5.12 105.19 107.81 1whw n GLY 36 Ca -0.20 0.46 -0.40 0.00 0.00 0.00 0.00 46.02 45.87 1whw n GLY 36 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whw s SER 37 N 0.00 5.66 -0.51 1.61 0.01 -1.26 -4.95 113.70 114.27 1whw s SER 37 Ca 0.00 -1.49 0.02 0.00 1.31 0.00 0.00 55.95 55.80 1whw s SER 37 Cb 0.00 -2.00 0.60 0.00 0.21 0.00 0.00 66.02 64.83 1whw s SER 37 CO 0.00 -0.54 1.93 0.61 0.41 0.00 0.00 173.24 175.66 1whw n GLY 38 N 4.93 4.94 3.79 3.44 0.00 -1.26 -4.83 105.19 116.19 1whw n GLY 38 Ca -0.10 -1.47 -0.38 0.00 0.00 0.00 0.00 46.02 44.07 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 -3.46 4.11 -0.01 1.61 3.52 -1.26 0.63 118.95 124.09 1whw s ARG 39 Ca 0.59 0.43 0.01 0.00 -0.13 0.00 0.00 55.73 56.62 1whw s ARG 39 Cb 0.49 -3.31 0.01 0.00 -1.56 0.00 0.00 34.95 30.57 1whw s ARG 39 CO 0.07 0.47 -0.02 -0.51 -0.81 0.00 0.00 175.30 174.50 1whw s LEU 40 N -0.38 1.72 -0.16 -0.88 1.43 -0.06 -4.09 118.68 116.25 1whw s LEU 40 Ca 0.24 -0.04 -0.15 0.00 -1.03 0.00 0.00 54.13 53.15 1whw s LEU 40 Cb -0.16 -0.17 -0.04 0.00 0.03 0.00 0.00 46.19 45.85 1whw s LEU 40 CO 0.12 -0.01 0.34 0.12 0.23 0.00 0.00 176.35 177.15 1whw s PHE 41 N 0.31 3.46 -0.04 0.29 5.36 -1.06 -2.30 117.98 123.99 1whw s PHE 41 Ca -0.03 0.66 0.02 0.00 -0.96 0.00 0.00 56.93 56.62 1whw s PHE 41 Cb -0.05 -2.40 0.01 0.00 -0.34 0.00 0.00 43.02 40.23 1whw s PHE 41 CO -0.01 0.20 -0.10 0.08 -1.46 0.00 0.00 175.22 173.93 1whw s VAL 42 N 0.59 0.94 0.35 3.12 1.01 -0.95 -1.74 120.40 123.73 1whw s VAL 42 Ca 0.19 -0.41 0.04 0.00 0.00 0.00 0.00 61.98 61.79 1whw s VAL 42 Cb -0.14 -0.86 -0.04 0.00 0.00 0.00 0.00 36.38 35.35 1whw s VAL 42 CO 0.06 0.30 0.14 0.00 0.00 0.00 0.00 175.10 175.59 1whw s ARG 43 N 0.43 1.75 -0.50 2.72 1.70 -0.71 -0.88 118.95 123.46 1whw s ARG 43 Ca -0.08 -2.03 -0.01 0.00 -0.47 0.00 0.00 55.73 53.14 1whw s ARG 43 Cb -0.12 -0.41 0.00 0.00 -0.57 0.00 0.00 34.95 33.85 1whw s ARG 43 CO 0.02 -0.43 0.42 -1.71 -1.08 0.00 0.00 175.30 172.52 1whw n ASN 44 N -1.08 -2.50 -4.80 -2.89 5.15 0.12 -2.44 115.26 106.83 1whw n ASN 44 Ca -0.02 -0.24 -0.38 0.00 -0.60 0.00 0.00 54.58 53.34 1whw n ASN 44 Cb 0.65 -2.35 -0.06 0.00 -0.53 0.00 0.00 39.78 37.49 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 -3.69 4.48 -0.00 1.20 2.01 -0.87 -4.39 118.68 117.42 1whw s LEU 45 Ca 0.06 1.52 -0.29 0.00 0.01 0.00 0.00 54.13 55.43 1whw s LEU 45 Cb -0.03 -3.38 -0.03 0.00 0.01 0.00 0.00 46.19 42.76 1whw s LEU 45 CO 0.29 0.14 0.92 -0.55 1.01 0.00 0.00 176.35 178.17 1whw s SER 46 N -1.35 7.30 0.60 2.29 0.15 -1.26 -4.30 113.70 117.13 1whw s SER 46 Ca 0.38 1.58 0.40 0.00 0.70 0.00 0.00 55.95 59.01 1whw s SER 46 Cb -0.20 -2.54 2.08 0.00 -1.71 0.00 0.00 66.02 63.65 1whw s SER 46 CO 0.23 -0.21 2.21 1.88 1.20 0.00 0.00 173.24 178.55 1whw h TYR 47 N 6.68 0.00 0.00 3.44 0.05 -1.96 0.38 116.97 125.56 1whw h TYR 47 Ca -0.41 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.37 1whw h TYR 47 Cb 1.21 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.95 1whw h TYR 47 CO 0.67 0.00 -0.11 0.25 -1.05 0.00 0.00 178.16 177.92 1whw n THR 48 N -2.96 0.20 -2.60 -2.88 -2.24 -1.26 -4.85 114.28 97.68 1whw n THR 48 Ca -0.02 -0.10 -0.31 0.00 -2.27 0.00 0.00 64.05 61.34 1whw n THR 48 Cb 0.11 -0.40 -0.03 0.00 -2.10 0.00 0.00 70.33 67.91 1whw n THR 48 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1whw s SER 49 N -3.54 6.55 0.19 3.42 0.01 0.12 -5.09 113.70 115.37 1whw s SER 49 Ca 0.12 1.34 0.11 0.00 1.31 0.00 0.00 55.95 58.83 1whw s SER 49 Cb 0.16 -2.41 -0.04 0.00 0.21 0.00 0.00 66.02 63.94 1whw s SER 49 CO 0.59 -0.51 -0.22 -0.44 0.41 0.00 0.00 173.24 173.07 1whw s SER 50 N -3.18 3.54 0.35 2.44 0.01 -1.26 -4.98 113.70 110.62 1whw s SER 50 Ca 0.55 -0.83 0.11 0.00 1.31 0.00 0.00 55.95 57.09 1whw s SER 50 Cb -0.10 -0.31 0.91 0.00 0.21 0.00 0.00 66.02 66.72 1whw s SER 50 CO 0.33 0.12 1.79 -0.08 0.41 0.00 0.00 173.24 175.81 1whw h GLU 51 N 3.16 0.58 -0.63 12.44 4.81 -1.98 0.64 114.58 133.59 1whw h GLU 51 Ca -0.46 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 58.72 1whw h GLU 51 Cb 1.21 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 30.43 1whw h GLU 51 CO 0.49 0.38 0.36 1.49 -0.73 0.00 0.00 179.01 181.00 1whw h GLU 52 N 0.59 0.88 -0.58 1.92 4.81 -2.00 -2.23 114.58 117.97 1whw h GLU 52 Ca 0.56 -0.10 0.01 0.00 -0.13 0.00 0.00 59.36 59.70 1whw h GLU 52 Cb 1.11 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 30.28 1whw h GLU 52 CO -0.32 0.66 0.38 -0.44 -0.73 0.00 0.00 179.01 178.56 1whw h ASP 53 N 0.86 0.66 0.17 1.04 5.19 -1.29 -2.83 116.42 120.22 1whw h ASP 53 Ca 0.22 -0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.62 1whw h ASP 53 Cb 0.02 -0.16 -0.01 0.00 0.18 0.00 0.00 39.33 39.36 1whw h ASP 53 CO -0.04 0.48 -0.14 -0.07 -3.12 0.00 0.00 179.24 176.35 1whw h LEU 54 N 0.78 -0.35 -0.53 1.55 3.38 -1.13 -0.12 115.31 118.89 1whw h LEU 54 Ca 0.21 0.03 0.08 0.00 0.09 0.00 0.00 57.88 58.30 1whw h LEU 54 Cb -0.09 0.12 -0.10 0.00 0.09 0.00 0.00 40.66 40.68 1whw h LEU 54 CO -0.05 -0.21 -0.43 -0.33 0.09 0.00 0.00 178.44 177.51 1whw h GLU 55 N -0.32 -0.24 0.20 1.13 5.08 -1.23 -1.55 114.58 117.65 1whw h GLU 55 Ca -0.01 0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1whw h GLU 55 Cb 0.29 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.59 1whw h GLU 55 CO -0.02 -0.16 -0.09 0.87 -1.00 0.00 0.00 179.01 178.61 1whw h LYS 56 N -0.25 -0.26 -0.19 2.33 6.56 -1.36 0.42 116.57 123.83 1whw h LYS 56 Ca 0.17 0.02 0.02 0.00 -1.06 0.00 0.00 60.65 59.79 1whw h LYS 56 Cb 0.57 0.06 -0.02 0.00 -0.57 0.00 0.00 32.23 32.26 1whw h LYS 56 CO -0.65 -0.16 -0.11 1.25 -2.06 0.00 0.00 179.45 177.71 1whw h LEU 57 N -0.27 -0.42 -0.08 2.94 5.85 -0.08 0.64 115.31 123.89 1whw h LEU 57 Ca -0.03 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1whw h LEU 57 Cb 0.21 0.18 -0.00 0.00 0.37 0.00 0.00 40.66 41.42 1whw h LEU 57 CO 0.04 -0.05 0.01 -0.26 -0.34 0.00 0.00 178.44 177.85 1whw h PHE 58 N -0.00 0.14 -0.92 1.25 0.04 -1.35 -3.09 116.94 113.01 1whw h PHE 58 Ca 0.03 -0.02 0.25 0.00 2.80 0.00 0.00 57.97 61.03 1whw h PHE 58 Cb 0.08 -0.04 -0.17 0.00 2.20 0.00 0.00 35.95 38.02 1whw h PHE 58 CO -0.94 0.35 0.00 0.45 -0.60 0.00 0.00 178.31 177.57 1whw n SER 59 N -4.87 -0.12 -0.32 2.17 2.88 0.15 0.88 113.62 114.38 1whw n SER 59 Ca -0.06 1.57 0.17 0.00 -1.33 0.00 0.00 58.87 59.22 1whw n SER 59 Cb 0.17 -0.56 0.34 0.00 -0.75 0.00 0.00 64.21 63.40 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 1.84 1.38 -0.24 -1.46 0.00 -0.80 0.37 119.26 120.35 1whw h ALA 60 Ca 0.55 0.29 -0.03 0.00 0.00 0.00 0.00 54.91 55.72 1whw h ALA 60 Cb 1.12 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 19.36 1whw h ALA 60 CO -0.87 -0.61 0.04 1.88 0.00 0.00 0.00 179.25 179.69 1whw h TYR 61 N 0.07 0.43 -2.45 0.00 -1.99 0.32 -3.48 116.97 109.87 1whw h TYR 61 Ca 0.63 -0.06 0.18 0.00 2.00 0.00 0.00 58.73 61.47 1whw h TYR 61 Cb 1.37 -0.12 -0.04 0.00 2.00 0.00 0.00 36.73 39.94 1whw h TYR 61 CO -0.34 0.53 0.60 0.20 -0.00 0.00 0.00 178.16 179.15 1whw s GLY 62 N -3.00 0.04 -0.26 3.88 0.00 0.13 -5.00 107.32 103.11 1whw s GLY 62 Ca -0.14 -0.22 -0.29 0.00 0.00 0.00 0.00 44.72 44.07 1whw s GLY 62 CO 0.73 2.19 1.64 2.56 0.00 0.00 0.00 173.10 180.22 1whw s PRO 63 N -2.31 3.68 0.32 2.90 0.04 -1.26 -4.04 135.00 134.32 1whw s PRO 63 Ca 0.21 1.56 -0.29 0.00 0.04 0.00 0.00 61.00 62.52 1whw s PRO 63 Cb -0.02 -4.07 -0.10 0.00 0.04 0.00 0.00 34.50 30.35 1whw s PRO 63 CO 0.04 -1.43 1.19 -0.51 0.04 0.00 0.00 177.00 176.33 1whw s LEU 64 N 5.57 4.45 -0.13 -3.56 1.43 -1.26 -1.44 118.68 123.74 1whw s LEU 64 Ca 0.72 2.45 0.11 0.00 -1.03 0.00 0.00 54.13 56.38 1whw s LEU 64 Cb -0.23 -3.69 -0.23 0.00 0.03 0.00 0.00 46.19 42.06 1whw s LEU 64 CO 0.30 -0.38 0.31 -0.24 0.23 0.00 0.00 176.35 176.58 1whw n SER 65 N 0.87 0.85 -3.62 2.29 2.88 0.14 -4.68 113.62 112.35 1whw n SER 65 Ca 0.00 0.18 -0.09 0.00 -1.33 0.00 0.00 58.87 57.63 1whw n SER 65 Cb 0.44 0.17 -0.06 0.00 -0.75 0.00 0.00 64.21 64.01 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 -2.55 0.46 0.07 -1.46 2.56 -0.97 -5.00 118.70 111.81 1whw s GLU 66 Ca -0.12 0.35 0.08 0.00 0.00 0.00 0.00 54.97 55.28 1whw s GLU 66 Cb 0.07 0.22 -0.03 0.00 2.00 0.00 0.00 34.13 36.39 1whw s GLU 66 CO 0.79 -0.09 -0.22 -1.17 -0.56 0.00 0.00 175.26 174.01 1whw s LEU 67 N -0.31 2.22 -0.29 2.70 2.96 -1.26 -1.65 118.68 123.04 1whw s LEU 67 Ca 0.02 -0.60 -0.02 0.00 -0.22 0.00 0.00 54.13 53.32 1whw s LEU 67 Cb -0.03 -1.02 0.09 0.00 0.50 0.00 0.00 46.19 45.73 1whw s LEU 67 CO -0.05 0.15 0.10 -2.28 -1.32 0.00 0.00 176.35 172.95 1whw s HIS 68 N -0.92 1.35 -0.53 5.38 5.65 -0.97 -5.03 115.29 120.22 1whw s HIS 68 Ca 0.08 -1.46 -0.01 0.00 0.25 0.00 0.00 55.06 53.92 1whw s HIS 68 Cb -0.09 -1.47 0.14 0.00 -1.18 0.00 0.00 32.58 29.97 1whw s HIS 68 CO 0.03 -0.84 0.31 -0.47 -0.65 0.00 0.00 174.74 173.13 1whw s TYR 69 N 1.74 3.44 0.36 3.88 5.04 -1.26 -2.71 117.35 127.84 1whw s TYR 69 Ca 0.08 -2.75 -0.27 0.00 -2.44 0.00 0.00 57.07 51.69 1whw s TYR 69 Cb -0.17 -3.11 -0.09 0.00 0.35 0.00 0.00 41.96 38.94 1whw s TYR 69 CO -0.25 -0.87 1.21 -1.25 -1.34 0.00 0.00 175.55 173.05 1whw s PRO 70 N 0.28 4.22 -0.06 4.97 0.04 -1.26 -5.05 135.00 138.13 1whw s PRO 70 Ca 0.14 1.96 -0.03 0.00 0.04 0.00 0.00 61.00 63.11 1whw s PRO 70 Cb -0.22 -2.87 0.04 0.00 0.04 0.00 0.00 34.50 31.49 1whw s PRO 70 CO -0.03 -0.21 0.14 0.42 0.04 0.00 0.00 177.00 177.35 1whw s ILE 71 N -1.29 -0.04 0.58 0.56 -1.09 -1.26 -4.31 121.20 114.35 1whw s ILE 71 Ca 0.53 0.16 -0.20 0.00 -2.23 0.00 0.00 60.65 58.91 1whw s ILE 71 Cb -0.34 -0.23 -0.04 0.00 -1.58 0.00 0.00 42.46 40.27 1whw s ILE 71 CO 0.44 0.07 1.26 0.47 -1.23 0.00 0.00 174.94 175.94 1whw n ASP 72 N 4.06 2.12 -0.19 3.58 8.00 -0.90 -4.87 116.55 128.35 1whw n ASP 72 Ca -0.25 0.91 0.12 0.00 0.71 0.00 0.00 54.79 56.28 1whw n ASP 72 Cb 0.52 -1.53 0.30 0.00 -0.02 0.00 0.00 41.12 40.40 1whw n ASP 72 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1whw n SER 73 N -1.17 0.95 -0.10 -2.24 7.64 -1.26 -2.02 113.62 115.43 1whw n SER 73 Ca 0.13 -0.77 -0.20 0.00 1.01 0.00 0.00 58.87 59.04 1whw n SER 73 Cb 0.46 0.22 -0.07 0.00 -1.01 0.00 0.00 64.21 63.80 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 -0.85 1.58 -0.04 -3.43 4.77 -1.26 -4.61 117.00 113.17 1whw n LEU 74 Ca 0.10 0.19 0.12 0.00 -0.03 0.00 0.00 56.01 56.39 1whw n LEU 74 Cb 0.35 -0.58 0.22 0.00 -2.33 0.00 0.00 43.42 41.08 1whw n LEU 74 CO 0.29 0.46 0.42 0.35 -1.33 0.00 0.00 177.39 177.58 1whw n THR 75 N -3.75 0.00 -1.92 -5.08 -2.24 -1.26 -4.93 114.28 95.09 1whw n THR 75 Ca -0.37 -0.02 -0.14 0.00 -2.27 0.00 0.00 64.05 61.25 1whw n THR 75 Cb 0.78 0.37 -0.03 0.00 -2.10 0.00 0.00 70.33 69.35 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 -1.37 -1.73 -4.33 -0.78 4.01 -0.86 -4.93 118.16 108.17 1whw n LYS 76 Ca 0.06 0.74 -0.20 0.00 -0.51 0.00 0.00 58.31 58.39 1whw n LYS 76 Cb 0.34 -5.17 -0.13 0.00 -0.51 0.00 0.00 35.03 29.56 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 -4.11 0.97 0.50 1.97 1.02 -1.26 -4.80 119.74 114.03 1whw s LYS 77 Ca 0.00 -0.86 -0.21 0.00 0.02 0.00 0.00 55.97 54.92 1whw s LYS 77 Cb 0.00 -1.01 -0.07 0.00 -0.52 0.00 0.00 37.83 36.24 1whw s LYS 77 CO 0.00 0.24 1.15 -1.25 -0.92 0.00 0.00 175.35 174.57 1whw s PRO 78 N -1.35 3.58 0.00 -1.68 0.04 -1.26 -2.13 135.00 132.20 1whw s PRO 78 Ca 0.02 1.70 0.24 0.00 0.04 0.00 0.00 61.00 62.99 1whw s PRO 78 Cb -0.09 -2.23 1.27 0.00 0.04 0.00 0.00 34.50 33.50 1whw s PRO 78 CO 0.02 -0.68 1.80 1.63 0.04 0.00 0.00 177.00 179.81 1whw n LYS 79 N -0.85 0.45 -0.95 4.56 4.01 -1.26 -4.82 118.16 119.30 1whw n LYS 79 Ca 0.09 0.05 0.00 0.00 -0.51 0.00 0.00 58.31 57.94 1whw n LYS 79 Cb 0.49 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.51 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 0.68 0.92 3.48 0.72 0.00 -1.26 -4.89 105.19 104.85 1whw n GLY 80 Ca 0.13 -0.26 -0.16 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.32 -0.61 0.25 1.61 -0.12 -1.26 0.14 117.98 115.67 1whw s PHE 81 Ca 0.00 0.89 -0.21 0.00 -0.05 0.00 0.00 56.93 57.55 1whw s PHE 81 Cb 0.00 0.44 0.05 0.00 -0.63 0.00 0.00 43.02 42.87 1whw s PHE 81 CO 0.00 -0.67 0.84 0.00 -0.05 0.00 0.00 175.22 175.34 1whw s ALA 82 N -1.88 -1.30 -0.10 1.99 0.00 -0.06 -4.42 121.76 116.00 1whw s ALA 82 Ca -0.08 -0.27 -0.02 0.00 0.00 0.00 0.00 51.96 51.59 1whw s ALA 82 Cb -0.00 0.74 0.04 0.00 0.00 0.00 0.00 23.12 23.90 1whw s ALA 82 CO 0.04 -1.03 0.02 -0.06 0.00 0.00 0.00 175.76 174.72 1whw s PHE 83 N -3.24 0.67 -0.08 0.00 0.08 -1.10 -2.23 117.98 112.08 1whw s PHE 83 Ca 0.13 -0.29 -0.02 0.00 0.12 0.00 0.00 56.93 56.88 1whw s PHE 83 Cb -0.04 -0.82 -0.03 0.00 -0.57 0.00 0.00 43.02 41.56 1whw s PHE 83 CO 0.06 -0.39 -0.00 0.08 -0.10 0.00 0.00 175.22 174.87 1whw s VAL 84 N 1.97 4.29 -0.27 -0.44 1.01 -0.97 -2.30 120.40 123.69 1whw s VAL 84 Ca 0.04 -0.26 0.02 0.00 0.00 0.00 0.00 61.98 61.77 1whw s VAL 84 Cb -0.13 -2.80 0.08 0.00 0.00 0.00 0.00 36.38 33.52 1whw s VAL 84 CO -0.06 0.60 -0.01 -0.89 0.00 0.00 0.00 175.10 174.74 1whw s THR 85 N -0.89 1.67 0.51 3.92 2.01 -0.66 -0.88 115.64 121.32 1whw s THR 85 Ca 0.13 -1.56 -0.20 0.00 0.31 0.00 0.00 61.69 60.38 1whw s THR 85 Cb -0.11 -2.04 -0.07 0.00 0.01 0.00 0.00 72.50 70.28 1whw s THR 85 CO 0.02 -0.30 1.06 -0.36 -0.69 0.00 0.00 174.62 174.35 1whw s PHE 86 N 1.28 2.93 0.13 4.92 0.08 0.20 0.26 117.98 127.77 1whw s PHE 86 Ca 0.00 1.56 -0.13 0.00 0.12 0.00 0.00 56.93 58.48 1whw s PHE 86 Cb -0.19 -3.11 -0.03 0.00 -0.57 0.00 0.00 43.02 39.12 1whw s PHE 86 CO -0.09 -1.01 1.51 0.52 -0.10 0.00 0.00 175.22 176.04 1whw h MET 87 N 1.38 0.80 -6.34 0.44 2.86 -1.52 -3.39 114.93 109.16 1whw h MET 87 Ca -0.49 -0.34 -0.68 0.00 -2.06 0.00 0.00 59.70 56.13 1whw h MET 87 Cb 1.23 -0.03 -0.18 0.00 0.06 0.00 0.00 31.60 32.68 1whw h MET 87 CO 0.58 0.96 -0.72 -0.06 1.06 0.00 0.00 176.91 178.73 1whw s PHE 88 N -4.67 2.82 0.08 -0.22 0.40 -1.26 -4.89 117.98 110.25 1whw s PHE 88 Ca -0.12 -0.08 -0.16 0.00 -0.60 0.00 0.00 56.93 55.96 1whw s PHE 88 Cb 0.10 -1.59 -0.10 0.00 0.51 0.00 0.00 43.02 41.95 1whw s PHE 88 CO 0.83 0.34 1.40 -1.00 0.70 0.00 0.00 175.22 177.49 1whw h PRO 89 N 4.59 0.61 -0.23 0.24 0.13 -1.88 -2.91 132.00 132.55 1whw h PRO 89 Ca -0.48 -0.32 0.07 0.00 -0.87 0.00 0.00 66.00 64.39 1whw h PRO 89 Cb 1.16 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1whw h PRO 89 CO 0.52 0.92 0.28 1.05 -0.23 0.00 0.00 178.00 180.54 1whw h GLU 90 N 0.32 0.00 0.00 0.86 -0.00 -1.96 0.15 114.58 113.95 1whw h GLU 90 Ca 0.04 0.00 -0.24 0.00 -0.00 0.00 0.00 59.36 59.16 1whw h GLU 90 Cb 0.81 0.00 -0.04 0.00 -0.00 0.00 0.00 28.75 29.52 1whw h GLU 90 CO 0.06 0.00 -1.32 0.45 -0.00 0.00 0.00 179.01 178.20 1whw h HIS 91 N 0.00 0.00 -0.30 2.06 3.86 -1.91 -3.32 115.15 115.54 1whw h HIS 91 Ca 0.11 0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.24 1whw h HIS 91 Cb 0.67 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.12 1whw h HIS 91 CO 0.00 0.94 -0.18 0.00 0.86 0.00 0.00 177.93 179.56 1whw h ALA 92 N 1.06 1.15 0.33 2.45 0.00 -0.53 -2.77 119.26 120.95 1whw h ALA 92 Ca -0.15 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1whw h ALA 92 Cb 1.85 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.51 1whw h ALA 92 CO 0.10 0.54 -0.16 0.28 0.00 0.00 0.00 179.25 180.01 1whw h VAL 93 N 0.48 0.69 -0.98 0.00 2.07 -1.56 -1.20 116.25 115.75 1whw h VAL 93 Ca 0.08 -0.41 0.16 0.00 0.82 0.00 0.00 66.70 67.35 1whw h VAL 93 Cb 0.58 0.90 -0.09 0.00 -1.52 0.00 0.00 31.29 31.16 1whw h VAL 93 CO 0.04 0.08 0.61 0.50 0.02 0.00 0.00 177.57 178.82 1whw h LYS 94 N -0.67 0.78 -0.19 1.57 3.64 -1.64 0.27 116.57 120.33 1whw h LYS 94 Ca -0.05 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.24 1whw h LYS 94 Cb 0.47 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 32.11 1whw h LYS 94 CO 0.07 0.52 -0.05 0.00 -2.27 0.00 0.00 179.45 177.72 1whw h ALA 95 N 1.59 0.26 0.00 5.00 0.00 -1.36 0.01 119.26 124.77 1whw h ALA 95 Ca 0.52 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1whw h ALA 95 Cb 0.74 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1whw h ALA 95 CO -0.29 0.04 -0.01 -0.92 0.00 0.00 0.00 179.25 178.07 1whw h TYR 96 N 0.08 0.00 0.00 0.00 3.20 -0.13 0.78 116.97 120.90 1whw h TYR 96 Ca 0.05 0.00 -0.14 0.00 3.14 0.00 0.00 58.73 61.77 1whw h TYR 96 Cb 0.50 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.75 1whw h TYR 96 CO 0.05 0.01 -1.27 0.00 -1.64 0.00 0.00 178.16 175.31 1whw h ALA 97 N 1.99 0.64 0.00 1.82 0.00 -0.28 -3.29 119.26 120.14 1whw h ALA 97 Ca -0.00 -0.71 -0.13 0.00 0.00 0.00 0.00 54.91 54.07 1whw h ALA 97 Cb 0.49 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1whw h ALA 97 CO 0.00 0.78 -1.40 0.39 0.00 0.00 0.00 179.25 179.02 1whw n GLU 98 N -2.90 0.52 0.02 0.00 -0.58 -0.03 -4.66 120.64 113.02 1whw n GLU 98 Ca -0.07 0.22 -0.12 0.00 -0.42 0.00 0.00 57.16 56.77 1whw n GLU 98 Cb 0.79 -1.41 -0.05 0.00 -0.57 0.00 0.00 31.44 30.21 1whw n GLU 98 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1whw h VAL 99 N -0.96 0.23 -0.25 2.62 2.07 0.37 -3.40 116.25 116.93 1whw h VAL 99 Ca -0.20 0.00 -0.42 0.00 0.82 0.00 0.00 66.70 66.90 1whw h VAL 99 Cb 1.14 0.23 -0.08 0.00 -1.52 0.00 0.00 31.29 31.06 1whw h VAL 99 CO -0.12 0.00 1.69 -0.90 0.02 0.00 0.00 177.57 178.26 1whw n ASP 100 N -5.42 0.22 0.00 0.57 5.75 -1.24 0.10 116.55 116.53 1whw n ASP 100 Ca -0.04 -0.23 0.00 0.00 -0.01 0.00 0.00 54.79 54.51 1whw n ASP 100 Cb 0.34 -0.97 0.00 0.00 -1.03 0.00 0.00 41.12 39.47 1whw n ASP 100 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1whw n GLY 101 N 6.19 1.86 3.31 6.12 0.00 -1.19 -4.94 105.19 116.54 1whw n GLY 101 Ca 0.61 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.31 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 -0.56 2.54 -0.17 1.61 -2.07 0.12 -5.01 119.66 116.12 1whw s GLN 102 Ca 0.00 -0.87 -0.24 0.00 -1.82 0.00 0.00 55.36 52.43 1whw s GLN 102 Cb 0.00 -2.21 -0.02 0.00 -1.09 0.00 0.00 33.01 29.69 1whw s GLN 102 CO 0.00 0.43 0.77 0.08 -1.32 0.00 0.00 175.29 175.25 1whw s VAL 103 N -0.27 4.93 -0.29 3.63 1.01 -1.26 -2.50 120.40 125.65 1whw s VAL 103 Ca -0.00 1.51 0.02 0.00 0.00 0.00 0.00 61.98 63.50 1whw s VAL 103 Cb -0.13 -4.08 0.08 0.00 0.00 0.00 0.00 36.38 32.25 1whw s VAL 103 CO 0.03 0.07 0.02 0.12 0.00 0.00 0.00 175.10 175.33 1whw s PHE 104 N 1.96 2.80 -1.41 5.22 5.36 -0.93 -4.73 117.98 126.25 1whw s PHE 104 Ca 0.36 -2.26 -0.00 0.00 -0.96 0.00 0.00 56.93 54.07 1whw s PHE 104 Cb -0.16 -2.14 0.00 0.00 -0.34 0.00 0.00 43.02 40.38 1whw s PHE 104 CO 0.12 -0.87 0.04 1.04 -1.46 0.00 0.00 175.22 174.10 1whw n GLN 105 N 4.54 -1.56 -1.67 10.12 6.02 -1.26 -2.11 117.38 131.46 1whw n GLN 105 Ca -0.04 0.80 -0.01 0.00 -0.01 0.00 0.00 57.00 57.74 1whw n GLN 105 Cb 0.43 -5.23 -0.00 0.00 1.02 0.00 0.00 30.24 26.45 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 -1.05 0.37 2.91 1.08 0.00 -1.26 -4.99 105.19 102.26 1whw n GLY 106 Ca -0.19 -0.92 -0.28 0.00 0.00 0.00 0.00 46.02 44.63 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 -3.36 1.54 -0.57 1.61 1.81 -0.90 -5.07 118.95 114.01 1whw s ARG 107 Ca 0.00 -0.53 -0.26 0.00 -1.72 0.00 0.00 55.73 53.21 1whw s ARG 107 Cb 0.00 -2.02 -0.06 0.00 -0.45 0.00 0.00 34.95 32.42 1whw s ARG 107 CO 0.00 -0.41 2.20 -1.64 -0.68 0.00 0.00 175.30 174.77 1whw s MET 108 N 1.61 2.26 -0.07 3.54 -1.94 -1.26 -2.19 119.30 121.24 1whw s MET 108 Ca 0.01 0.99 -0.30 0.00 -1.71 0.00 0.00 55.69 54.68 1whw s MET 108 Cb -0.15 -4.56 -0.03 0.00 2.01 0.00 0.00 34.83 32.10 1whw s MET 108 CO -0.08 -3.19 1.30 -0.51 -0.01 0.00 0.00 175.02 172.53 1whw s LEU 109 N 11.26 4.26 -0.19 -0.03 1.43 -1.04 -4.62 118.68 129.74 1whw s LEU 109 Ca 0.85 1.88 -0.04 0.00 -1.03 0.00 0.00 54.13 55.79 1whw s LEU 109 Cb -0.15 -3.55 -0.02 0.00 0.03 0.00 0.00 46.19 42.50 1whw s LEU 109 CO 0.22 -0.69 -0.02 -1.00 0.23 0.00 0.00 176.35 175.09 1whw s HIS 110 N 2.74 3.01 -0.07 0.29 3.76 -1.02 -3.15 115.29 120.86 1whw s HIS 110 Ca 0.59 -0.50 0.04 0.00 -0.15 0.00 0.00 55.06 55.03 1whw s HIS 110 Cb -0.26 -2.05 -0.02 0.00 1.11 0.00 0.00 32.58 31.36 1whw s HIS 110 CO 0.21 -0.24 -0.19 0.08 -0.85 0.00 0.00 174.74 173.75 1whw s VAL 111 N 0.91 2.60 -0.01 -0.90 1.01 -1.26 -1.73 120.40 121.02 1whw s VAL 111 Ca 0.00 -0.87 0.02 0.00 0.00 0.00 0.00 61.98 61.13 1whw s VAL 111 Cb -0.14 -2.00 -0.00 0.00 0.00 0.00 0.00 36.38 34.23 1whw s VAL 111 CO 0.02 0.57 -0.07 -0.22 0.00 0.00 0.00 175.10 175.40 1whw s LEU 112 N -0.29 1.92 0.03 3.92 2.96 -0.71 -4.87 118.68 121.64 1whw s LEU 112 Ca 0.01 -0.13 -0.30 0.00 -0.22 0.00 0.00 54.13 53.49 1whw s LEU 112 Cb -0.13 -0.37 -0.06 0.00 0.50 0.00 0.00 46.19 46.13 1whw s LEU 112 CO 0.03 0.07 1.42 -2.16 -1.32 0.00 0.00 176.35 174.39 1whw s PRO 113 N -0.02 4.28 -0.18 0.98 0.04 -1.26 -2.57 135.00 136.27 1whw s PRO 113 Ca 0.01 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.08 1whw s PRO 113 Cb -0.04 -3.51 0.04 0.00 0.04 0.00 0.00 34.50 31.03 1whw s PRO 113 CO -0.00 -0.56 -0.09 0.45 0.04 0.00 0.00 177.00 176.84 1whw s SER 114 N 1.78 3.11 0.30 6.66 0.15 -1.26 -4.97 113.70 119.47 1whw s SER 114 Ca 0.65 -0.76 0.03 0.00 0.70 0.00 0.00 55.95 56.57 1whw s SER 114 Cb -0.33 -1.10 -0.06 0.00 -1.71 0.00 0.00 66.02 62.81 1whw s SER 114 CO 0.28 -0.15 0.07 0.42 1.20 0.00 0.00 173.24 175.06 1whw s THR 115 N 1.50 0.99 -0.24 6.45 -4.23 -1.26 -4.60 115.64 114.25 1whw s THR 115 Ca 0.00 -2.00 -0.18 0.00 -1.18 0.00 0.00 61.69 58.33 1whw s THR 115 Cb -0.15 -2.74 -0.03 0.00 1.34 0.00 0.00 72.50 70.91 1whw s THR 115 CO -0.08 0.00 0.53 -0.63 -0.54 0.00 0.00 174.62 173.89 1whw s ILE 116 N -3.44 5.08 -0.89 2.99 1.01 -1.26 -5.02 121.20 119.66 1whw s ILE 116 Ca 0.37 0.93 -0.19 0.00 0.00 0.00 0.00 60.65 61.76 1whw s ILE 116 Cb 0.08 -3.84 0.13 0.00 0.01 0.00 0.00 42.46 38.85 1whw s ILE 116 CO 0.15 0.11 1.07 -0.75 0.00 0.00 0.00 174.94 175.53 1whw s LYS 117 N 2.09 3.55 -0.11 2.79 2.20 -1.26 -4.97 119.74 124.03 1whw s LYS 117 Ca 0.23 -1.75 -0.13 0.00 -0.36 0.00 0.00 55.97 53.96 1whw s LYS 117 Cb -0.16 -4.82 0.03 0.00 -1.51 0.00 0.00 37.83 31.38 1whw s LYS 117 CO 0.09 -1.73 0.35 0.21 -0.36 0.00 0.00 175.35 173.91 1whw s LYS 118 N 2.57 0.47 -1.66 4.03 2.47 -1.26 -4.91 119.74 121.44 1whw s LYS 118 Ca 0.30 0.36 -0.12 0.00 -1.56 0.00 0.00 55.97 54.95 1whw s LYS 118 Cb -0.07 0.22 0.11 0.00 -1.46 0.00 0.00 37.83 36.64 1whw s LYS 118 CO -0.08 -0.08 0.48 0.39 0.16 0.00 0.00 175.35 176.22 1whw n GLU 119 N 2.56 -1.98 -0.10 4.03 -0.58 -1.26 -4.84 120.64 118.47 1whw n GLU 119 Ca -0.15 0.25 -0.23 0.00 -0.42 0.00 0.00 57.16 56.61 1whw n GLU 119 Cb 0.57 -4.52 -0.12 0.00 -0.57 0.00 0.00 31.44 26.81 1whw n GLU 119 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1whw n ALA 120 N -4.35 1.13 -1.89 0.62 0.00 -1.26 -4.81 120.51 109.95 1whw n ALA 120 Ca -0.08 -0.89 -0.29 0.00 0.00 0.00 0.00 53.44 52.18 1whw n ALA 120 Cb 0.57 -0.22 0.08 0.00 0.00 0.00 0.00 19.45 19.88 1whw n ALA 120 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1whw s SER 121 N -7.01 4.66 -0.19 0.00 1.04 -1.26 -5.05 113.70 105.88 1whw s SER 121 Ca -0.33 0.85 -0.27 0.00 0.48 0.00 0.00 55.95 56.67 1whw s SER 121 Cb 0.10 -1.39 0.09 0.00 0.10 0.00 0.00 66.02 64.92 1whw s SER 121 CO 0.59 -1.82 0.82 0.00 0.98 0.00 0.00 173.24 173.81 1whw s GLN 122 N -5.54 0.79 0.04 4.02 -2.07 -1.26 -5.15 119.66 110.49 1whw s GLN 122 Ca 0.61 0.58 -0.27 0.00 -1.82 0.00 0.00 55.36 54.46 1whw s GLN 122 Cb -0.11 0.38 0.09 0.00 -1.09 0.00 0.00 33.01 32.28 1whw s GLN 122 CO 0.50 -0.17 0.80 -1.54 -1.32 0.00 0.00 175.29 173.56 1whw s SER 123 N -0.32 -0.43 0.00 12.60 1.04 -1.26 -5.07 113.70 120.26 1whw s SER 123 Ca -0.03 0.02 0.00 0.00 0.48 0.00 0.00 55.95 56.43 1whw s SER 123 Cb -0.03 0.45 0.00 0.00 0.10 0.00 0.00 66.02 66.54 1whw s SER 123 CO 0.02 -0.71 0.00 0.61 0.98 0.00 0.00 173.24 174.14 1whw n GLY 124 N -0.23 0.42 3.64 7.32 0.00 -1.26 -4.39 105.19 110.69 1whw n GLY 124 Ca -0.11 0.38 -0.29 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.31 0.09 1.61 0.04 -1.26 -5.09 135.00 130.08 1whw s PRO 125 Ca 0.00 0.26 -0.26 0.00 0.04 0.00 0.00 61.00 61.04 1whw s PRO 125 Cb 0.00 -1.67 0.08 0.00 0.04 0.00 0.00 34.50 32.95 1whw s PRO 125 CO 0.00 -3.17 0.81 0.45 0.04 0.00 0.00 177.00 175.13 1whw s SER 126 N -3.63 -0.38 0.00 6.66 0.15 -1.26 -5.01 113.70 110.22 1whw s SER 126 Ca 0.68 -0.11 0.00 0.00 0.70 0.00 0.00 55.95 57.22 1whw s SER 126 Cb -0.15 0.48 0.00 0.00 -1.71 0.00 0.00 66.02 64.64 1whw s SER 126 CO 0.57 -0.81 0.00 -0.24 1.20 0.00 0.00 173.24 173.96 1whw n SER 127 N -0.33 0.92 0.00 5.45 2.88 -1.26 -5.19 113.62 116.09 1whw n SER 127 Ca -0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.44 1whw n SER 127 Cb 0.62 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.08 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42