#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 2.53 0.15 1.61 1.04 -1.26 -5.05 113.70 112.71 1whw s SER 31 Ca 0.00 -0.75 -0.24 0.00 0.48 0.00 0.00 55.95 55.44 1whw s SER 31 Cb 0.00 -0.14 0.01 0.00 0.10 0.00 0.00 66.02 65.99 1whw s SER 31 CO 0.00 0.01 1.62 -1.28 0.98 0.00 0.00 173.24 174.57 1whw h SER 32 N 3.77 -0.92 -3.25 7.02 0.87 -2.10 -3.48 113.55 115.47 1whw h SER 32 Ca -0.44 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.27 1whw h SER 32 Cb 1.19 0.41 0.00 0.00 -0.44 0.00 0.00 62.40 63.56 1whw h SER 32 CO 0.44 -0.32 0.00 0.61 -0.53 0.00 0.00 176.83 177.03 1whw n GLY 33 N -1.40 1.46 3.20 5.77 0.00 -1.26 -5.13 105.19 107.84 1whw n GLY 33 Ca -0.02 -1.76 -0.25 0.00 0.00 0.00 0.00 46.02 44.00 1whw n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whw s SER 34 N 0.00 2.21 0.80 1.61 0.01 -1.26 -5.14 113.70 111.93 1whw s SER 34 Ca 0.00 -0.43 -0.11 0.00 1.31 0.00 0.00 55.95 56.72 1whw s SER 34 Cb 0.00 -0.21 0.07 0.00 0.21 0.00 0.00 66.02 66.10 1whw s SER 34 CO 0.00 0.17 1.09 -0.94 0.41 0.00 0.00 173.24 173.97 1whw s SER 35 N -0.85 4.31 0.00 2.44 1.04 -1.26 -4.81 113.70 114.57 1whw s SER 35 Ca 0.06 1.75 0.00 0.00 0.48 0.00 0.00 55.95 58.25 1whw s SER 35 Cb -0.08 -2.45 0.00 0.00 0.10 0.00 0.00 66.02 63.59 1whw s SER 35 CO 0.01 -2.15 0.00 0.61 0.98 0.00 0.00 173.24 172.69 1whw n GLY 36 N -1.21 -0.89 3.19 7.32 0.00 -1.26 -5.13 105.19 107.21 1whw n GLY 36 Ca 0.09 0.41 -0.12 0.00 0.00 0.00 0.00 46.02 46.39 1whw n GLY 36 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whw s SER 37 N 0.00 -0.34 -0.19 1.61 1.04 -1.26 -5.03 113.70 109.53 1whw s SER 37 Ca 0.00 0.65 0.02 0.00 0.48 0.00 0.00 55.95 57.11 1whw s SER 37 Cb 0.00 0.62 0.30 0.00 0.10 0.00 0.00 66.02 67.04 1whw s SER 37 CO 0.00 -0.13 1.36 0.61 0.98 0.00 0.00 173.24 176.06 1whw n GLY 38 N 3.32 2.98 3.76 7.32 0.00 -1.18 -4.84 105.19 116.56 1whw n GLY 38 Ca -0.16 -0.47 -0.39 0.00 0.00 0.00 0.00 46.02 45.00 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 -1.47 4.53 -0.11 1.61 3.52 -1.26 -0.52 118.95 125.24 1whw s ARG 39 Ca 0.25 1.69 -0.08 0.00 -0.13 0.00 0.00 55.73 57.46 1whw s ARG 39 Cb 0.21 -3.02 0.03 0.00 -1.56 0.00 0.00 34.95 30.62 1whw s ARG 39 CO 0.05 0.14 0.28 -0.51 -0.81 0.00 0.00 175.30 174.45 1whw s LEU 40 N -1.76 0.71 -0.37 -0.88 1.43 -0.70 -4.10 118.68 113.00 1whw s LEU 40 Ca 0.48 0.57 -0.22 0.00 -1.03 0.00 0.00 54.13 53.93 1whw s LEU 40 Cb -0.29 0.91 0.01 0.00 0.03 0.00 0.00 46.19 46.86 1whw s LEU 40 CO 0.36 -0.12 0.71 0.12 0.23 0.00 0.00 176.35 177.65 1whw s PHE 41 N 0.57 3.12 0.04 0.29 5.36 -0.56 -2.89 117.98 123.92 1whw s PHE 41 Ca -0.03 0.40 0.05 0.00 -0.96 0.00 0.00 56.93 56.38 1whw s PHE 41 Cb -0.05 -3.29 -0.04 0.00 -0.34 0.00 0.00 43.02 39.30 1whw s PHE 41 CO -0.03 -0.71 -0.08 0.08 -1.46 0.00 0.00 175.22 173.02 1whw s VAL 42 N 2.91 3.55 0.29 3.12 1.01 -0.93 -1.12 120.40 129.24 1whw s VAL 42 Ca 0.27 -0.95 -0.05 0.00 0.00 0.00 0.00 61.98 61.25 1whw s VAL 42 Cb -0.14 -2.59 -0.01 0.00 0.00 0.00 0.00 36.38 33.64 1whw s VAL 42 CO 0.16 0.29 0.40 0.00 0.00 0.00 0.00 175.10 175.96 1whw s ARG 43 N -1.72 1.66 -0.53 2.72 1.70 -0.58 -2.01 118.95 120.20 1whw s ARG 43 Ca 0.19 -1.59 -0.01 0.00 -0.47 0.00 0.00 55.73 53.84 1whw s ARG 43 Cb -0.11 0.41 -0.02 0.00 -0.57 0.00 0.00 34.95 34.67 1whw s ARG 43 CO 0.10 -0.67 0.45 -1.71 -1.08 0.00 0.00 175.30 172.39 1whw n ASN 44 N -0.89 -3.03 -4.67 -2.89 5.15 0.23 -2.36 115.26 106.80 1whw n ASN 44 Ca 0.01 -0.31 -0.36 0.00 -0.60 0.00 0.00 54.58 53.32 1whw n ASN 44 Cb 0.62 -2.68 -0.09 0.00 -0.53 0.00 0.00 39.78 37.10 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 -4.07 4.11 0.21 1.20 2.01 -0.12 -4.35 118.68 117.66 1whw s LEU 45 Ca 0.10 0.12 -0.31 0.00 0.01 0.00 0.00 54.13 54.06 1whw s LEU 45 Cb -0.01 -2.09 -0.10 0.00 0.01 0.00 0.00 46.19 44.00 1whw s LEU 45 CO 0.34 0.09 1.48 -0.55 1.01 0.00 0.00 176.35 178.73 1whw s SER 46 N 0.91 6.64 0.04 2.29 0.15 -1.26 -4.08 113.70 118.39 1whw s SER 46 Ca 0.07 2.62 0.03 0.00 0.70 0.00 0.00 55.95 59.37 1whw s SER 46 Cb -0.13 -2.61 0.15 0.00 -1.71 0.00 0.00 66.02 61.72 1whw s SER 46 CO 0.03 -0.75 1.09 -1.22 1.20 0.00 0.00 173.24 173.59 1whw n TYR 47 N 3.10 0.09 1.01 3.44 4.01 -1.26 -0.31 117.16 127.23 1whw n TYR 47 Ca 0.10 0.05 0.13 0.00 -0.16 0.00 0.00 57.90 58.01 1whw n TYR 47 Cb 0.40 -0.57 0.43 0.00 -0.31 0.00 0.00 39.34 39.28 1whw n TYR 47 CO 0.00 0.00 0.00 0.25 -0.46 0.00 0.00 176.86 176.65 1whw n THR 48 N -1.59 0.00 -2.91 -0.72 -2.24 -1.26 -4.87 114.28 100.68 1whw n THR 48 Ca -0.00 -0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.45 1whw n THR 48 Cb 0.01 -0.11 -0.06 0.00 -2.10 0.00 0.00 70.33 68.07 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 -2.99 6.85 0.01 3.42 0.15 0.57 -5.08 113.70 116.63 1whw s SER 49 Ca 0.13 1.51 0.08 0.00 0.70 0.00 0.00 55.95 58.37 1whw s SER 49 Cb 0.18 -2.47 -0.02 0.00 -1.71 0.00 0.00 66.02 62.00 1whw s SER 49 CO 0.61 -0.32 -0.24 -0.44 1.20 0.00 0.00 173.24 174.05 1whw s SER 50 N -2.30 3.26 0.33 5.45 0.01 -1.26 -4.99 113.70 114.20 1whw s SER 50 Ca 0.59 -0.48 0.25 0.00 1.31 0.00 0.00 55.95 57.61 1whw s SER 50 Cb -0.10 -0.40 1.12 0.00 0.21 0.00 0.00 66.02 66.86 1whw s SER 50 CO 0.16 0.29 1.16 1.21 0.41 0.00 0.00 173.24 176.48 1whw n GLU 51 N 2.11 -0.03 0.03 12.44 2.13 -1.26 0.15 120.64 136.21 1whw n GLU 51 Ca -0.16 0.93 -0.12 0.00 0.66 0.00 0.00 57.16 58.46 1whw n GLU 51 Cb 0.52 -1.85 -0.09 0.00 0.27 0.00 0.00 31.44 30.29 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 -0.14 -0.87 5.31 4.81 -2.00 -2.84 114.58 118.84 1whw h GLU 52 Ca 0.66 0.01 0.23 0.00 -0.13 0.00 0.00 59.36 60.13 1whw h GLU 52 Cb 2.16 0.03 -0.15 0.00 0.63 0.00 0.00 28.75 31.42 1whw h GLU 52 CO -0.33 0.34 0.13 -0.44 -0.73 0.00 0.00 179.01 177.98 1whw h ASP 53 N -0.74 -0.20 -0.11 1.04 5.19 1.00 0.12 116.42 122.72 1whw h ASP 53 Ca -0.02 0.22 -0.01 0.00 -0.62 0.00 0.00 57.03 56.61 1whw h ASP 53 Cb 0.55 0.34 -0.00 0.00 0.18 0.00 0.00 39.33 40.39 1whw h ASP 53 CO 0.02 -0.22 0.04 -0.07 -3.12 0.00 0.00 179.24 175.90 1whw h LEU 54 N 0.13 0.15 -0.86 1.55 3.38 -1.49 -1.72 115.31 116.45 1whw h LEU 54 Ca 0.53 -0.19 0.22 0.00 0.09 0.00 0.00 57.88 58.53 1whw h LEU 54 Cb 1.06 -0.04 -0.14 0.00 0.09 0.00 0.00 40.66 41.62 1whw h LEU 54 CO -0.72 0.30 0.14 -0.33 0.09 0.00 0.00 178.44 177.92 1whw h GLU 55 N -0.00 0.14 -0.21 1.13 5.08 -0.52 0.19 114.58 120.38 1whw h GLU 55 Ca 0.03 -0.01 -0.15 0.00 -1.00 0.00 0.00 59.36 58.24 1whw h GLU 55 Cb 0.20 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.42 1whw h GLU 55 CO -0.00 0.10 -0.44 0.87 -1.00 0.00 0.00 179.01 178.53 1whw h LYS 56 N 0.15 0.68 -0.32 2.33 1.57 -1.27 0.36 116.57 120.07 1whw h LYS 56 Ca 0.52 -0.44 0.07 0.00 -1.87 0.00 0.00 60.65 58.93 1whw h LYS 56 Cb 1.02 0.06 -0.07 0.00 0.08 0.00 0.00 32.23 33.31 1whw h LYS 56 CO -0.69 1.06 -0.16 1.25 -0.57 0.00 0.00 179.45 180.34 1whw h LEU 57 N 0.38 -0.53 0.00 2.94 5.85 0.23 -2.19 115.31 121.99 1whw h LEU 57 Ca 0.00 0.12 -0.00 0.00 0.84 0.00 0.00 57.88 58.85 1whw h LEU 57 Cb 1.05 0.29 0.00 0.00 0.37 0.00 0.00 40.66 42.37 1whw h LEU 57 CO 0.10 -0.19 -0.00 -0.26 -0.34 0.00 0.00 178.44 177.75 1whw h PHE 58 N -0.11 -0.00 -0.75 1.25 0.04 -1.14 -3.35 116.94 112.89 1whw h PHE 58 Ca 0.16 -0.00 0.18 0.00 2.80 0.00 0.00 57.97 61.11 1whw h PHE 58 Cb 0.36 0.00 -0.14 0.00 2.20 0.00 0.00 35.95 38.37 1whw h PHE 58 CO -0.36 0.86 -0.08 0.45 -0.60 0.00 0.00 178.31 178.57 1whw n SER 59 N -4.64 -0.17 -0.35 2.17 2.88 0.12 0.32 113.62 113.95 1whw n SER 59 Ca -0.09 1.28 -0.02 0.00 -1.33 0.00 0.00 58.87 58.71 1whw n SER 59 Cb 0.41 -0.43 0.02 0.00 -0.75 0.00 0.00 64.21 63.46 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 -3.49 -0.17 -0.29 -1.46 0.00 -0.83 0.16 120.51 114.43 1whw n ALA 60 Ca 0.15 0.88 0.05 0.00 0.00 0.00 0.00 53.44 54.52 1whw n ALA 60 Cb 0.48 -0.37 0.27 0.00 0.00 0.00 0.00 19.45 19.83 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 1.00 0.00 0.00 0.05 -0.36 -3.47 116.97 114.19 1whw h TYR 61 Ca 0.29 0.03 0.00 0.00 0.05 0.00 0.00 58.73 59.10 1whw h TYR 61 Cb 0.52 -0.33 0.00 0.00 1.01 0.00 0.00 36.73 37.93 1whw h TYR 61 CO -0.80 0.50 0.00 0.41 -1.05 0.00 0.00 178.16 177.22 1whw n GLY 62 N -1.40 -1.39 3.73 3.88 0.00 0.43 -4.93 105.19 105.52 1whw n GLY 62 Ca 0.14 -0.98 -0.41 0.00 0.00 0.00 0.00 46.02 44.77 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 -1.07 4.39 -0.22 1.61 0.04 -1.26 -3.95 135.00 134.53 1whw s PRO 63 Ca 0.00 2.04 -0.15 0.00 0.04 0.00 0.00 61.00 62.93 1whw s PRO 63 Cb 0.00 -3.20 -0.04 0.00 0.04 0.00 0.00 34.50 31.30 1whw s PRO 63 CO 0.00 -0.26 0.38 -0.51 0.04 0.00 0.00 177.00 176.65 1whw s LEU 64 N 0.02 4.12 0.12 -3.56 1.43 -1.26 -3.07 118.68 116.48 1whw s LEU 64 Ca 0.57 0.43 -0.13 0.00 -1.03 0.00 0.00 54.13 53.98 1whw s LEU 64 Cb -0.36 -2.47 -0.06 0.00 0.03 0.00 0.00 46.19 43.32 1whw s LEU 64 CO 0.37 -0.11 1.45 0.28 0.23 0.00 0.00 176.35 178.58 1whw h SER 65 N 7.61 0.86 -3.73 2.29 0.02 0.39 -3.46 113.55 117.52 1whw h SER 65 Ca -0.35 -0.46 0.03 0.00 -0.84 0.00 0.00 61.79 60.17 1whw h SER 65 Cb 1.16 -0.24 -0.24 0.00 0.14 0.00 0.00 62.40 63.22 1whw h SER 65 CO 0.70 1.14 0.37 -0.70 -1.14 0.00 0.00 176.83 177.20 1whw s GLU 66 N -4.41 0.65 -0.01 3.45 2.56 -1.03 -5.02 118.70 114.89 1whw s GLU 66 Ca -0.12 0.57 0.07 0.00 0.00 0.00 0.00 54.97 55.49 1whw s GLU 66 Cb 0.10 0.32 -0.02 0.00 2.00 0.00 0.00 34.13 36.52 1whw s GLU 66 CO 0.85 -0.12 -0.22 -1.17 -0.56 0.00 0.00 175.26 174.04 1whw s LEU 67 N -0.13 2.33 -0.27 2.70 2.96 -1.26 -1.52 118.68 123.49 1whw s LEU 67 Ca 0.00 -0.41 0.00 0.00 -0.22 0.00 0.00 54.13 53.51 1whw s LEU 67 Cb -0.04 -1.42 0.08 0.00 0.50 0.00 0.00 46.19 45.32 1whw s LEU 67 CO -0.01 0.31 0.03 -2.28 -1.32 0.00 0.00 176.35 173.07 1whw s HIS 68 N -0.72 2.19 -0.45 5.38 5.65 -0.77 -5.02 115.29 121.55 1whw s HIS 68 Ca 0.11 -1.83 0.04 0.00 0.25 0.00 0.00 55.06 53.63 1whw s HIS 68 Cb -0.10 -1.78 0.12 0.00 -1.18 0.00 0.00 32.58 29.64 1whw s HIS 68 CO 0.01 -0.82 0.18 -0.47 -0.65 0.00 0.00 174.74 172.99 1whw s TYR 69 N 1.46 3.32 0.30 3.88 5.04 -1.26 -2.12 117.35 127.97 1whw s TYR 69 Ca 0.03 -3.07 -0.29 0.00 -2.44 0.00 0.00 57.07 51.30 1whw s TYR 69 Cb -0.18 -2.81 -0.10 0.00 0.35 0.00 0.00 41.96 39.22 1whw s TYR 69 CO -0.14 -0.82 1.23 -1.25 -1.34 0.00 0.00 175.55 173.24 1whw s PRO 70 N 0.16 4.46 -0.03 4.97 0.04 -1.26 -5.03 135.00 138.31 1whw s PRO 70 Ca 0.15 2.06 -0.00 0.00 0.04 0.00 0.00 61.00 63.24 1whw s PRO 70 Cb -0.23 -3.12 0.03 0.00 0.04 0.00 0.00 34.50 31.21 1whw s PRO 70 CO -0.03 -0.05 0.03 0.42 0.04 0.00 0.00 177.00 177.41 1whw s ILE 71 N -1.05 -0.03 0.20 0.56 -1.09 -1.26 -4.02 121.20 114.51 1whw s ILE 71 Ca 0.48 0.24 -0.32 0.00 -2.23 0.00 0.00 60.65 58.82 1whw s ILE 71 Cb -0.37 -0.13 -0.14 0.00 -1.58 0.00 0.00 42.46 40.24 1whw s ILE 71 CO 0.48 0.12 1.39 0.47 -1.23 0.00 0.00 174.94 176.17 1whw n ASP 72 N 4.42 2.47 0.00 3.58 8.00 0.62 -4.78 116.55 130.86 1whw n ASP 72 Ca -0.22 1.13 0.13 0.00 0.71 0.00 0.00 54.79 56.53 1whw n ASP 72 Cb 0.50 -1.37 0.74 0.00 -0.02 0.00 0.00 41.12 40.97 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 2.41 0.00 -0.04 -2.24 2.88 -1.26 -0.59 113.62 114.77 1whw n SER 73 Ca 0.14 -0.57 -0.05 0.00 -1.33 0.00 0.00 58.87 57.06 1whw n SER 73 Cb 0.29 -0.10 -0.02 0.00 -0.75 0.00 0.00 64.21 63.63 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whw n LEU 74 N -1.10 1.38 0.02 2.46 4.77 -1.26 -4.64 117.00 118.63 1whw n LEU 74 Ca 0.17 0.22 0.14 0.00 -0.03 0.00 0.00 56.01 56.51 1whw n LEU 74 Cb 0.13 -0.57 0.56 0.00 -2.33 0.00 0.00 43.42 41.20 1whw n LEU 74 CO 0.16 -0.43 0.91 0.35 -1.33 0.00 0.00 177.39 177.06 1whw n THR 75 N -3.87 0.10 -2.38 -5.08 -2.24 -1.25 -4.91 114.28 94.65 1whw n THR 75 Ca -0.08 -0.05 -0.21 0.00 -2.27 0.00 0.00 64.05 61.44 1whw n THR 75 Cb 0.30 -0.46 -0.01 0.00 -2.10 0.00 0.00 70.33 68.06 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 -1.63 -1.68 -4.16 -0.78 4.01 0.24 -4.97 118.16 109.18 1whw n LYS 76 Ca 0.07 1.02 -0.16 0.00 -0.51 0.00 0.00 58.31 58.73 1whw n LYS 76 Cb 0.36 -5.68 -0.11 0.00 -0.51 0.00 0.00 35.03 29.08 1whw n LYS 76 CO 0.00 0.00 0.00 -1.59 -1.11 0.00 0.00 177.40 174.70 1whw s LYS 77 N -5.02 0.79 0.99 1.97 -2.85 -1.24 -4.80 119.74 109.59 1whw s LYS 77 Ca 0.00 -1.01 -0.12 0.00 -1.00 0.00 0.00 55.97 53.84 1whw s LYS 77 Cb 0.00 -0.64 0.18 0.00 -2.06 0.00 0.00 37.83 35.31 1whw s LYS 77 CO 0.00 0.13 1.09 -1.25 0.10 0.00 0.00 175.35 175.42 1whw s PRO 78 N -2.12 0.49 0.00 1.78 0.04 -1.26 -0.28 135.00 133.66 1whw s PRO 78 Ca -0.00 0.55 0.23 0.00 0.04 0.00 0.00 61.00 61.82 1whw s PRO 78 Cb -0.07 -1.74 0.56 0.00 0.04 0.00 0.00 34.50 33.28 1whw s PRO 78 CO 0.01 -2.70 1.46 1.63 0.04 0.00 0.00 177.00 177.45 1whw n LYS 79 N -4.16 2.12 -1.00 4.56 4.01 -1.26 -4.82 118.16 117.61 1whw n LYS 79 Ca 0.05 -1.67 0.00 0.00 -0.51 0.00 0.00 58.31 56.19 1whw n LYS 79 Cb 0.57 -1.46 0.00 0.00 -0.51 0.00 0.00 35.03 33.63 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 1.32 1.11 3.33 0.72 0.00 -1.26 -4.90 105.19 105.50 1whw n GLY 80 Ca 0.17 -0.48 -0.14 0.00 0.00 0.00 0.00 46.02 45.57 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -2.00 -0.31 0.22 1.61 -0.71 -1.26 0.78 117.98 116.31 1whw s PHE 81 Ca 0.00 0.44 -0.19 0.00 -1.04 0.00 0.00 56.93 56.14 1whw s PHE 81 Cb 0.00 0.21 0.03 0.00 -1.21 0.00 0.00 43.02 42.04 1whw s PHE 81 CO 0.00 -0.50 0.60 0.00 -1.34 0.00 0.00 175.22 173.98 1whw s ALA 82 N -1.67 -1.08 -0.16 1.99 0.00 -0.85 -4.45 121.76 115.54 1whw s ALA 82 Ca -0.10 -0.19 0.01 0.00 0.00 0.00 0.00 51.96 51.67 1whw s ALA 82 Cb -0.03 0.88 0.02 0.00 0.00 0.00 0.00 23.12 24.00 1whw s ALA 82 CO 0.03 -0.88 -0.15 -0.06 0.00 0.00 0.00 175.76 174.71 1whw s PHE 83 N -3.88 2.36 -0.18 0.00 0.40 -0.90 -2.18 117.98 113.60 1whw s PHE 83 Ca 0.10 -1.39 -0.06 0.00 -0.60 0.00 0.00 56.93 54.97 1whw s PHE 83 Cb -0.03 -1.68 -0.04 0.00 0.51 0.00 0.00 43.02 41.79 1whw s PHE 83 CO -0.00 -0.72 0.04 0.08 0.70 0.00 0.00 175.22 175.32 1whw s VAL 84 N 1.42 4.51 -0.32 -0.44 1.01 -1.14 -1.85 120.40 123.60 1whw s VAL 84 Ca 0.04 -0.13 -0.03 0.00 0.00 0.00 0.00 61.98 61.86 1whw s VAL 84 Cb -0.13 -3.03 0.05 0.00 0.00 0.00 0.00 36.38 33.27 1whw s VAL 84 CO -0.11 0.46 0.05 -0.89 0.00 0.00 0.00 175.10 174.60 1whw s THR 85 N 0.50 3.19 0.19 3.92 2.01 -0.57 -1.73 115.64 123.16 1whw s THR 85 Ca 0.01 -1.41 -0.20 0.00 0.31 0.00 0.00 61.69 60.40 1whw s THR 85 Cb -0.13 -2.87 -0.08 0.00 0.01 0.00 0.00 72.50 69.43 1whw s THR 85 CO 0.01 -0.19 0.71 -0.36 -0.69 0.00 0.00 174.62 174.10 1whw s PHE 86 N 1.27 3.71 0.09 4.92 0.08 0.32 0.10 117.98 128.48 1whw s PHE 86 Ca -0.03 1.41 -0.19 0.00 0.12 0.00 0.00 56.93 58.23 1whw s PHE 86 Cb -0.20 -2.62 -0.08 0.00 -0.57 0.00 0.00 43.02 39.55 1whw s PHE 86 CO -0.01 0.40 1.59 0.52 -0.10 0.00 0.00 175.22 177.63 1whw h MET 87 N 3.71 0.35 -6.40 0.44 2.86 -1.85 -3.12 114.93 110.91 1whw h MET 87 Ca -0.48 -0.08 -0.67 0.00 -2.06 0.00 0.00 59.70 56.41 1whw h MET 87 Cb 1.20 -0.05 -0.17 0.00 0.06 0.00 0.00 31.60 32.64 1whw h MET 87 CO 0.65 0.45 -0.73 -0.06 1.06 0.00 0.00 176.91 178.29 1whw s PHE 88 N -5.35 2.80 0.22 -0.22 0.08 -1.26 -4.67 117.98 109.59 1whw s PHE 88 Ca -0.14 -0.10 -0.01 0.00 0.12 0.00 0.00 56.93 56.80 1whw s PHE 88 Cb 0.07 -1.54 0.21 0.00 -0.57 0.00 0.00 43.02 41.20 1whw s PHE 88 CO 0.72 0.37 1.58 -1.00 -0.10 0.00 0.00 175.22 176.80 1whw h PRO 89 N 4.25 0.54 -0.60 0.24 0.13 -1.88 -3.01 132.00 131.66 1whw h PRO 89 Ca -0.48 -0.28 0.12 0.00 -0.87 0.00 0.00 66.00 64.49 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 0.53 0.87 0.01 1.05 -0.23 0.00 0.00 178.00 180.23 1whw h GLU 90 N 0.44 0.12 -0.10 0.86 4.11 -1.98 -1.23 114.58 116.79 1whw h GLU 90 Ca 0.03 -0.01 -0.04 0.00 0.07 0.00 0.00 59.36 59.42 1whw h GLU 90 Cb 0.93 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.15 1whw h GLU 90 CO 0.08 0.08 -0.08 0.45 0.07 0.00 0.00 179.01 179.62 1whw h HIS 91 N 0.12 0.28 -1.08 2.06 3.86 -1.91 -2.92 115.15 115.56 1whw h HIS 91 Ca 0.31 -0.08 0.30 0.00 -1.16 0.00 0.00 60.37 59.74 1whw h HIS 91 Cb 0.50 -0.06 -0.11 0.00 1.06 0.00 0.00 27.41 28.81 1whw h HIS 91 CO -0.35 0.63 0.68 0.00 0.86 0.00 0.00 177.93 179.75 1whw h ALA 92 N 0.61 2.25 -0.04 2.45 0.00 -1.21 0.40 119.26 123.72 1whw h ALA 92 Ca 0.02 0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1whw h ALA 92 Cb 0.57 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 1whw h ALA 92 CO 0.02 -0.72 -0.06 0.28 0.00 0.00 0.00 179.25 178.77 1whw h VAL 93 N 0.36 1.42 -0.97 0.00 2.07 -1.17 -1.30 116.25 116.66 1whw h VAL 93 Ca 0.65 -1.34 0.12 0.00 0.82 0.00 0.00 66.70 66.94 1whw h VAL 93 Cb 1.67 2.24 -0.08 0.00 -1.52 0.00 0.00 31.29 33.59 1whw h VAL 93 CO -0.36 0.36 0.62 0.50 0.02 0.00 0.00 177.57 178.72 1whw h LYS 94 N -0.40 0.90 -0.11 1.57 3.64 -0.79 -0.47 116.57 120.91 1whw h LYS 94 Ca 0.00 -0.05 -0.19 0.00 -1.27 0.00 0.00 60.65 59.14 1whw h LYS 94 Cb 0.62 -0.20 0.01 0.00 -0.41 0.00 0.00 32.23 32.25 1whw h LYS 94 CO 0.01 0.60 -0.66 0.00 -2.27 0.00 0.00 179.45 177.13 1whw h ALA 95 N 1.55 0.23 0.00 5.00 0.00 -1.19 -2.30 119.26 122.56 1whw h ALA 95 Ca 0.48 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1whw h ALA 95 Cb 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1whw h ALA 95 CO -0.25 0.53 0.00 -0.92 0.00 0.00 0.00 179.25 178.61 1whw h TYR 96 N 0.31 0.00 0.03 0.00 3.20 -0.34 1.02 116.97 121.19 1whw h TYR 96 Ca -0.05 0.00 -0.32 0.00 3.14 0.00 0.00 58.73 61.50 1whw h TYR 96 Cb 1.31 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 39.53 1whw h TYR 96 CO 0.10 0.00 -1.88 0.00 -1.64 0.00 0.00 178.16 174.74 1whw n ALA 97 N -1.98 1.35 -0.09 1.82 0.00 -0.27 -3.72 120.51 117.61 1whw n ALA 97 Ca -0.01 -0.80 -0.13 0.00 0.00 0.00 0.00 53.44 52.50 1whw n ALA 97 Cb 0.16 -0.71 -0.05 0.00 0.00 0.00 0.00 19.45 18.85 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 -3.12 0.51 -0.05 0.00 1.02 -0.86 -4.53 120.64 113.61 1whw n GLU 98 Ca -0.23 0.42 -0.08 0.00 -0.02 0.00 0.00 57.16 57.24 1whw n GLU 98 Cb 1.06 -1.61 -0.01 0.00 -0.02 0.00 0.00 31.44 30.86 1whw n GLU 98 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1whw h VAL 99 N -1.00 0.51 -0.16 2.62 2.07 0.83 -3.37 116.25 117.76 1whw h VAL 99 Ca -0.17 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.29 1whw h VAL 99 Cb 0.96 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 31.21 1whw h VAL 99 CO -0.10 0.00 0.45 -0.67 0.02 0.00 0.00 177.57 177.26 1whw n ASP 100 N -5.33 0.64 0.00 0.57 2.03 -1.22 -0.46 116.55 112.77 1whw n ASP 100 Ca -0.01 -1.67 0.00 0.00 0.52 0.00 0.00 54.79 53.63 1whw n ASP 100 Cb 0.25 -1.38 0.00 0.00 -0.72 0.00 0.00 41.12 39.27 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 6.08 1.78 3.73 0.27 0.00 -1.05 -4.90 105.19 111.10 1whw n GLY 101 Ca 0.42 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.20 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 0.00 2.26 -0.07 1.61 -2.07 0.39 -4.97 119.66 116.81 1whw s GLN 102 Ca 0.00 -1.73 0.04 0.00 -1.82 0.00 0.00 55.36 51.86 1whw s GLN 102 Cb 0.00 -2.05 -0.01 0.00 -1.09 0.00 0.00 33.01 29.86 1whw s GLN 102 CO 0.00 -0.01 -0.21 0.08 -1.32 0.00 0.00 175.29 173.83 1whw s VAL 103 N -2.53 2.44 -0.12 3.63 1.01 -1.26 -0.44 120.40 123.12 1whw s VAL 103 Ca 0.39 -0.92 -0.04 0.00 0.00 0.00 0.00 61.98 61.42 1whw s VAL 103 Cb 0.01 -1.94 0.06 0.00 0.00 0.00 0.00 36.38 34.52 1whw s VAL 103 CO 0.22 0.56 0.18 0.12 0.00 0.00 0.00 175.10 176.19 1whw s PHE 104 N -0.13 -0.19 -1.57 5.22 5.36 -0.90 -4.85 117.98 120.92 1whw s PHE 104 Ca -0.04 0.46 -0.02 0.00 -0.96 0.00 0.00 56.93 56.38 1whw s PHE 104 Cb -0.14 -0.31 0.00 0.00 -0.34 0.00 0.00 43.02 42.24 1whw s PHE 104 CO 0.04 -0.38 0.20 1.04 -1.46 0.00 0.00 175.22 174.66 1whw n GLN 105 N 5.32 -2.60 -2.35 10.12 1.13 -1.26 -1.96 117.38 125.78 1whw n GLN 105 Ca -0.05 0.90 -0.07 0.00 -1.94 0.00 0.00 57.00 55.84 1whw n GLN 105 Cb 0.50 -5.52 0.01 0.00 0.11 0.00 0.00 30.24 25.33 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 -1.18 0.19 2.72 1.08 0.00 -1.26 -4.90 105.19 101.83 1whw n GLY 106 Ca -0.19 -0.53 -0.21 0.00 0.00 0.00 0.00 46.02 45.10 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 -4.67 0.10 -0.14 1.61 1.81 -0.83 -5.02 118.95 111.81 1whw s ARG 107 Ca 0.06 0.19 -0.29 0.00 -1.72 0.00 0.00 55.73 53.97 1whw s ARG 107 Cb -0.03 -1.18 -0.05 0.00 -0.45 0.00 0.00 34.95 33.24 1whw s ARG 107 CO 0.07 -0.57 1.96 -1.64 -0.68 0.00 0.00 175.30 174.44 1whw s MET 108 N 2.25 3.64 0.00 3.54 -1.94 -1.26 -2.11 119.30 123.43 1whw s MET 108 Ca 0.04 2.09 -0.30 0.00 -1.71 0.00 0.00 55.69 55.82 1whw s MET 108 Cb -0.15 -4.21 -0.03 0.00 2.01 0.00 0.00 34.83 32.45 1whw s MET 108 CO -0.09 -1.51 1.01 -0.51 -0.01 0.00 0.00 175.02 173.90 1whw s LEU 109 N 6.19 4.37 -0.16 -0.03 1.43 0.41 -4.66 118.68 126.22 1whw s LEU 109 Ca 0.88 1.70 -0.01 0.00 -1.03 0.00 0.00 54.13 55.67 1whw s LEU 109 Cb -0.33 -3.57 -0.01 0.00 0.03 0.00 0.00 46.19 42.31 1whw s LEU 109 CO 0.35 -0.29 -0.12 -1.00 0.23 0.00 0.00 176.35 175.52 1whw s HIS 110 N 1.05 2.84 -0.08 0.29 3.76 -1.00 -2.52 115.29 119.63 1whw s HIS 110 Ca 0.53 -0.93 0.05 0.00 -0.15 0.00 0.00 55.06 54.55 1whw s HIS 110 Cb -0.22 -1.93 -0.01 0.00 1.11 0.00 0.00 32.58 31.53 1whw s HIS 110 CO 0.28 -0.43 -0.24 0.08 -0.85 0.00 0.00 174.74 173.58 1whw s VAL 111 N 0.86 2.13 0.05 -0.90 1.01 -1.26 -1.52 120.40 120.77 1whw s VAL 111 Ca -0.04 -1.02 0.04 0.00 0.00 0.00 0.00 61.98 60.97 1whw s VAL 111 Cb -0.15 -1.79 -0.02 0.00 0.00 0.00 0.00 36.38 34.41 1whw s VAL 111 CO -0.00 0.56 -0.12 -0.76 0.00 0.00 0.00 175.10 174.78 1whw s LEU 112 N 0.09 2.23 0.03 3.92 1.43 -0.27 -4.80 118.68 121.31 1whw s LEU 112 Ca -0.11 -0.53 -0.30 0.00 -1.03 0.00 0.00 54.13 52.16 1whw s LEU 112 Cb -0.16 -0.43 -0.06 0.00 0.03 0.00 0.00 46.19 45.57 1whw s LEU 112 CO 0.06 -0.08 1.43 -2.16 0.23 0.00 0.00 176.35 175.84 1whw s PRO 113 N -1.44 4.28 -0.03 1.29 0.04 -1.26 -1.49 135.00 136.38 1whw s PRO 113 Ca -0.03 2.03 0.01 0.00 0.04 0.00 0.00 61.00 63.05 1whw s PRO 113 Cb -0.09 -3.53 0.02 0.00 0.04 0.00 0.00 34.50 30.94 1whw s PRO 113 CO 0.01 -0.57 -0.02 -1.12 0.04 0.00 0.00 177.00 175.33 1whw s SER 114 N 1.84 0.64 -0.00 6.66 0.01 -1.26 -4.87 113.70 116.71 1whw s SER 114 Ca 0.65 -0.08 0.06 0.00 1.31 0.00 0.00 55.95 57.89 1whw s SER 114 Cb -0.33 -0.30 -0.03 0.00 0.21 0.00 0.00 66.02 65.57 1whw s SER 114 CO 0.28 -0.06 -0.16 0.42 0.41 0.00 0.00 173.24 174.12 1whw s THR 115 N 0.83 2.89 -0.59 1.44 -4.23 -1.26 -4.50 115.64 110.22 1whw s THR 115 Ca -0.10 -0.97 -0.27 0.00 -1.18 0.00 0.00 61.69 59.18 1whw s THR 115 Cb -0.13 -2.17 -0.10 0.00 1.34 0.00 0.00 72.50 71.45 1whw s THR 115 CO -0.01 0.46 2.48 -0.38 -0.54 0.00 0.00 174.62 176.63 1whw n ILE 116 N 1.93 -0.07 -1.11 2.99 5.41 -1.26 -4.80 119.36 122.45 1whw n ILE 116 Ca -0.16 -0.65 -0.16 0.00 1.00 0.00 0.00 62.75 62.78 1whw n ILE 116 Cb 0.52 -2.35 -0.14 0.00 -0.71 0.00 0.00 39.64 36.96 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 8.91 2.19 -3.67 0.38 4.76 -1.26 -4.81 118.16 124.67 1whw n LYS 117 Ca 0.43 -1.33 -0.12 0.00 -2.87 0.00 0.00 58.31 54.42 1whw n LYS 117 Cb 0.45 -2.08 -0.06 0.00 -1.84 0.00 0.00 35.03 31.50 1whw n LYS 117 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 1whw s LYS 118 N 0.57 0.93 -0.24 1.97 2.20 -1.26 -5.04 119.74 118.87 1whw s LYS 118 Ca 0.66 -0.41 -0.04 0.00 -0.36 0.00 0.00 55.97 55.82 1whw s LYS 118 Cb 0.32 0.41 -0.02 0.00 -1.51 0.00 0.00 37.83 37.03 1whw s LYS 118 CO -0.04 -0.32 2.82 -1.91 -0.36 0.00 0.00 175.35 175.53 1whw n GLU 119 N 0.43 2.01 0.04 4.03 4.07 -1.26 -4.29 120.64 125.67 1whw n GLU 119 Ca -0.18 -1.52 -0.15 0.00 -0.06 0.00 0.00 57.16 55.25 1whw n GLU 119 Cb 0.60 -1.87 -0.14 0.00 -0.06 0.00 0.00 31.44 29.97 1whw n GLU 119 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1whw h ALA 120 N 2.50 0.40 -1.78 4.31 0.00 -1.96 -3.43 119.26 119.30 1whw h ALA 120 Ca 0.27 -1.20 -0.65 0.00 0.00 0.00 0.00 54.91 53.33 1whw h ALA 120 Cb 1.04 0.34 -0.16 0.00 0.00 0.00 0.00 17.79 19.01 1whw h ALA 120 CO 0.55 1.26 0.40 -1.12 0.00 0.00 0.00 179.25 180.34 1whw s SER 121 N -6.80 6.20 0.14 0.00 0.01 -1.26 -4.92 113.70 107.08 1whw s SER 121 Ca -0.09 -0.98 -0.18 0.00 1.31 0.00 0.00 55.95 56.01 1whw s SER 121 Cb 0.07 -2.38 0.03 0.00 0.21 0.00 0.00 66.02 63.95 1whw s SER 121 CO 0.83 -1.28 1.71 0.06 0.41 0.00 0.00 173.24 174.97 1whw h GLN 122 N 9.39 0.09 -2.99 12.44 3.07 -1.97 -3.46 115.11 131.68 1whw h GLN 122 Ca -0.28 -0.01 0.02 0.00 0.09 0.00 0.00 58.65 58.47 1whw h GLN 122 Cb 1.08 -0.02 -0.09 0.00 0.08 0.00 0.00 27.48 28.53 1whw h GLN 122 CO 1.13 0.06 0.22 -1.12 0.09 0.00 0.00 178.83 179.21 1whw s SER 123 N -5.25 -0.44 -0.57 0.06 0.01 -1.26 -5.12 113.70 101.12 1whw s SER 123 Ca -0.13 -0.25 0.04 0.00 1.31 0.00 0.00 55.95 56.92 1whw s SER 123 Cb 0.12 0.65 0.16 0.00 0.21 0.00 0.00 66.02 67.15 1whw s SER 123 CO 0.70 -1.12 0.38 -0.83 0.41 0.00 0.00 173.24 172.77 1whw s GLY 124 N -2.82 2.32 1.02 3.44 0.00 -1.26 -5.11 107.32 104.91 1whw s GLY 124 Ca 0.05 -3.27 -0.13 0.00 0.00 0.00 0.00 44.72 41.37 1whw s GLY 124 CO -0.05 1.33 1.09 2.56 0.00 0.00 0.00 173.10 178.04 1whw s PRO 125 N -0.65 0.26 -0.06 2.90 0.04 -1.26 -5.06 135.00 131.17 1whw s PRO 125 Ca 0.23 0.46 -0.02 0.00 0.04 0.00 0.00 61.00 61.71 1whw s PRO 125 Cb -0.11 -1.72 0.03 0.00 0.04 0.00 0.00 34.50 32.75 1whw s PRO 125 CO -0.11 -2.84 0.06 -1.12 0.04 0.00 0.00 177.00 173.04 1whw s SER 126 N -3.47 1.33 0.21 6.66 0.01 -1.26 -5.14 113.70 112.04 1whw s SER 126 Ca 0.66 -0.02 0.06 0.00 1.31 0.00 0.00 55.95 57.95 1whw s SER 126 Cb -0.18 -0.16 -0.04 0.00 0.21 0.00 0.00 66.02 65.85 1whw s SER 126 CO 0.58 -0.26 0.17 -0.55 0.41 0.00 0.00 173.24 173.58 1whw s SER 127 N 2.16 5.51 0.00 2.44 0.15 -1.26 -5.35 113.70 117.35 1whw s SER 127 Ca 0.05 -0.20 0.00 0.00 0.70 0.00 0.00 55.95 56.50 1whw s SER 127 Cb -0.13 -1.42 0.00 0.00 -1.71 0.00 0.00 66.02 62.77 1whw s SER 127 CO -0.04 0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.02