#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 -0.68 0.14 1.61 0.01 -1.26 -5.05 113.70 108.46 1whw s SER 31 Ca 0.00 1.11 -0.18 0.00 1.31 0.00 0.00 55.95 58.19 1whw s SER 31 Cb 0.00 1.26 -0.01 0.00 0.21 0.00 0.00 66.02 67.48 1whw s SER 31 CO 0.00 -0.18 1.76 0.77 0.41 0.00 0.00 173.24 176.00 1whw h SER 32 N 6.20 0.17 -3.97 2.44 4.64 -2.05 -3.49 113.55 117.50 1whw h SER 32 Ca -0.29 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 1whw h SER 32 Cb 1.20 -0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1whw h SER 32 CO 0.17 0.13 -0.16 0.61 -0.87 0.00 0.00 176.83 176.71 1whw n GLY 33 N -1.18 -2.98 3.71 -0.77 0.00 -1.26 -4.87 105.19 97.84 1whw n GLY 33 Ca -0.01 -1.24 -0.42 0.00 0.00 0.00 0.00 46.02 44.35 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 -3.47 6.88 -0.98 1.61 0.01 -1.26 -4.97 113.70 111.53 1whw s SER 34 Ca 0.00 2.23 -0.04 0.00 1.31 0.00 0.00 55.95 59.45 1whw s SER 34 Cb 0.00 -2.58 0.25 0.00 0.21 0.00 0.00 66.02 63.90 1whw s SER 34 CO 0.00 -0.62 0.94 -1.20 0.41 0.00 0.00 173.24 172.77 1whw n SER 35 N 4.16 4.77 0.00 2.44 7.64 -1.26 -4.53 113.62 126.84 1whw n SER 35 Ca 0.11 -3.13 0.00 0.00 1.01 0.00 0.00 58.87 56.86 1whw n SER 35 Cb 0.43 -1.16 0.00 0.00 -1.01 0.00 0.00 64.21 62.48 1whw n SER 35 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whw n GLY 36 N 2.29 0.00 3.03 0.23 0.00 -1.26 -5.08 105.19 104.40 1whw n GLY 36 Ca 0.23 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.18 -0.29 1.61 0.15 -1.26 -4.96 113.70 108.77 1whw s SER 37 Ca 0.00 0.50 0.09 0.00 0.70 0.00 0.00 55.95 57.24 1whw s SER 37 Cb 0.00 0.40 0.52 0.00 -1.71 0.00 0.00 66.02 65.22 1whw s SER 37 CO 0.00 -0.17 1.48 0.61 1.20 0.00 0.00 173.24 176.36 1whw n GLY 38 N 4.33 4.84 3.71 9.45 0.00 -1.25 -4.44 105.19 121.82 1whw n GLY 38 Ca -0.24 -1.21 -0.42 0.00 0.00 0.00 0.00 46.02 44.16 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 -3.23 4.54 -0.03 1.61 3.52 -1.26 -0.69 118.95 123.41 1whw s ARG 39 Ca 0.45 1.31 -0.01 0.00 -0.13 0.00 0.00 55.73 57.34 1whw s ARG 39 Cb 0.41 -3.46 0.03 0.00 -1.56 0.00 0.00 34.95 30.37 1whw s ARG 39 CO 0.01 -0.02 0.07 -0.51 -0.81 0.00 0.00 175.30 174.03 1whw s LEU 40 N 0.96 1.09 -0.15 -0.88 1.43 -0.52 -4.25 118.68 116.36 1whw s LEU 40 Ca 0.49 0.13 -0.24 0.00 -1.03 0.00 0.00 54.13 53.48 1whw s LEU 40 Cb -0.20 0.11 -0.02 0.00 0.03 0.00 0.00 46.19 46.10 1whw s LEU 40 CO 0.26 -0.12 0.76 0.12 0.23 0.00 0.00 176.35 177.60 1whw s PHE 41 N 0.92 3.45 -0.00 0.29 5.36 -1.06 -2.42 117.98 124.52 1whw s PHE 41 Ca -0.07 1.19 0.07 0.00 -0.96 0.00 0.00 56.93 57.16 1whw s PHE 41 Cb -0.10 -2.92 -0.02 0.00 -0.34 0.00 0.00 43.02 39.64 1whw s PHE 41 CO -0.03 -0.15 -0.23 0.08 -1.46 0.00 0.00 175.22 173.44 1whw s VAL 42 N 1.76 1.79 0.23 3.12 1.01 -0.85 -1.54 120.40 125.93 1whw s VAL 42 Ca 0.36 -1.05 0.00 0.00 0.00 0.00 0.00 61.98 61.30 1whw s VAL 42 Cb -0.17 -1.51 -0.04 0.00 0.00 0.00 0.00 36.38 34.66 1whw s VAL 42 CO 0.14 0.44 0.12 0.00 0.00 0.00 0.00 175.10 175.80 1whw s ARG 43 N -0.71 1.31 -0.30 2.72 1.70 -0.80 -1.37 118.95 121.50 1whw s ARG 43 Ca 0.09 -1.70 -0.01 0.00 -0.47 0.00 0.00 55.73 53.64 1whw s ARG 43 Cb -0.09 0.07 -0.01 0.00 -0.57 0.00 0.00 34.95 34.35 1whw s ARG 43 CO -0.00 -0.37 0.25 -1.71 -1.08 0.00 0.00 175.30 172.39 1whw n ASN 44 N -0.41 -2.56 -4.58 -2.89 5.15 0.25 -2.53 115.26 107.70 1whw n ASN 44 Ca 0.01 -0.17 -0.40 0.00 -0.60 0.00 0.00 54.58 53.42 1whw n ASN 44 Cb 0.66 -1.73 -0.09 0.00 -0.53 0.00 0.00 39.78 38.09 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 -3.36 4.20 0.16 1.20 2.01 -0.89 -4.45 118.68 117.55 1whw s LEU 45 Ca 0.05 0.10 -0.33 0.00 0.01 0.00 0.00 54.13 53.97 1whw s LEU 45 Cb -0.01 -2.43 -0.13 0.00 0.01 0.00 0.00 46.19 43.63 1whw s LEU 45 CO 0.19 -0.28 1.67 -1.54 1.01 0.00 0.00 176.35 177.40 1whw n SER 46 N 5.42 3.50 0.10 2.29 3.41 -1.26 -4.09 113.62 122.98 1whw n SER 46 Ca -0.08 1.06 0.07 0.00 -0.26 0.00 0.00 58.87 59.66 1whw n SER 46 Cb 0.50 -1.48 0.35 0.00 -0.26 0.00 0.00 64.21 63.32 1whw n SER 46 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1whw n TYR 47 N 3.96 0.43 1.53 7.33 4.01 -1.26 -0.05 117.16 133.11 1whw n TYR 47 Ca 0.17 0.23 0.14 0.00 -0.16 0.00 0.00 57.90 58.28 1whw n TYR 47 Cb 0.32 -0.85 0.55 0.00 -0.31 0.00 0.00 39.34 39.05 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 -1.95 0.00 -3.47 -0.72 -2.24 -1.26 -4.84 114.28 99.80 1whw n THR 48 Ca -0.01 -0.23 -0.38 0.00 -2.27 0.00 0.00 64.05 61.16 1whw n THR 48 Cb 0.04 0.44 -0.06 0.00 -2.10 0.00 0.00 70.33 68.64 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 -2.00 6.70 -0.11 3.42 0.15 0.93 -5.08 113.70 117.72 1whw s SER 49 Ca 0.39 0.83 -0.05 0.00 0.70 0.00 0.00 55.95 57.82 1whw s SER 49 Cb 0.21 -2.24 -0.04 0.00 -1.71 0.00 0.00 66.02 62.24 1whw s SER 49 CO 0.34 0.21 0.10 -0.44 1.20 0.00 0.00 173.24 174.64 1whw s SER 50 N -0.39 6.02 0.42 5.45 0.01 -1.26 -4.96 113.70 118.99 1whw s SER 50 Ca 0.23 0.36 0.34 0.00 1.31 0.00 0.00 55.95 58.20 1whw s SER 50 Cb -0.16 -1.88 1.38 0.00 0.21 0.00 0.00 66.02 65.57 1whw s SER 50 CO 0.11 0.40 1.35 1.21 0.41 0.00 0.00 173.24 176.71 1whw n GLU 51 N 2.01 -0.02 0.03 12.44 2.13 -1.26 0.15 120.64 136.12 1whw n GLU 51 Ca -0.19 1.02 -0.13 0.00 0.66 0.00 0.00 57.16 58.52 1whw n GLU 51 Cb 0.55 -2.15 -0.09 0.00 0.27 0.00 0.00 31.44 30.02 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 -0.06 -0.38 5.31 4.81 -2.00 -2.58 114.58 119.68 1whw h GLU 52 Ca 0.78 0.00 0.08 0.00 -0.13 0.00 0.00 59.36 60.10 1whw h GLU 52 Cb 2.79 0.01 -0.09 0.00 0.63 0.00 0.00 28.75 32.10 1whw h GLU 52 CO -0.24 0.26 -0.23 -0.44 -0.73 0.00 0.00 179.01 177.63 1whw h ASP 53 N -0.40 -0.76 -0.34 1.04 5.19 0.99 -1.52 116.42 120.62 1whw h ASP 53 Ca -0.01 0.16 0.06 0.00 -0.62 0.00 0.00 57.03 56.62 1whw h ASP 53 Cb 0.36 0.39 -0.05 0.00 0.18 0.00 0.00 39.33 40.20 1whw h ASP 53 CO 0.01 -0.25 0.02 -0.07 -3.12 0.00 0.00 179.24 175.82 1whw h LEU 54 N -0.17 -0.10 -0.53 1.55 3.38 -1.51 -0.21 115.31 117.73 1whw h LEU 54 Ca 0.18 0.07 0.10 0.00 0.09 0.00 0.00 57.88 58.32 1whw h LEU 54 Cb 0.45 0.12 -0.11 0.00 0.09 0.00 0.00 40.66 41.22 1whw h LEU 54 CO -0.48 -0.01 -0.33 -0.33 0.09 0.00 0.00 178.44 177.38 1whw h GLU 55 N 0.12 -0.18 -0.34 1.13 5.08 -0.87 -0.77 114.58 118.75 1whw h GLU 55 Ca 0.17 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.52 1whw h GLU 55 Cb 0.22 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 1whw h GLU 55 CO -0.26 -0.12 0.12 0.87 -1.00 0.00 0.00 179.01 178.62 1whw h LYS 56 N -0.19 0.51 -0.15 2.33 1.57 -0.99 0.38 116.57 120.03 1whw h LYS 56 Ca 0.21 -0.10 0.02 0.00 -1.87 0.00 0.00 60.65 58.91 1whw h LYS 56 Cb 0.54 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 32.74 1whw h LYS 56 CO -0.63 0.52 -0.26 1.25 -0.57 0.00 0.00 179.45 179.76 1whw h LEU 57 N 0.40 -0.87 -0.31 2.94 5.85 0.31 0.11 115.31 123.74 1whw h LEU 57 Ca 0.11 0.11 -0.07 0.00 0.84 0.00 0.00 57.88 58.87 1whw h LEU 57 Cb 0.21 0.35 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 1whw h LEU 57 CO -0.01 -0.20 -0.09 -0.26 -0.34 0.00 0.00 178.44 177.54 1whw h PHE 58 N -0.22 0.69 -1.27 1.25 0.04 -1.26 -2.91 116.94 113.26 1whw h PHE 58 Ca 0.03 -0.15 0.37 0.00 2.80 0.00 0.00 57.97 61.01 1whw h PHE 58 Cb 0.30 -0.17 -0.07 0.00 2.20 0.00 0.00 35.95 38.21 1whw h PHE 58 CO -0.61 0.80 0.89 1.03 -0.60 0.00 0.00 178.31 179.82 1whw h SER 59 N 0.39 0.11 -0.98 2.17 0.87 0.12 0.46 113.55 116.69 1whw h SER 59 Ca 0.08 0.03 0.09 0.00 -1.23 0.00 0.00 61.79 60.76 1whw h SER 59 Cb 0.58 0.01 -0.07 0.00 -0.44 0.00 0.00 62.40 62.49 1whw h SER 59 CO 0.03 -0.00 0.63 0.00 -0.53 0.00 0.00 176.83 176.96 1whw h ALA 60 N 1.42 1.49 -0.05 6.23 0.00 -0.77 -2.45 119.26 125.13 1whw h ALA 60 Ca 0.64 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 55.40 1whw h ALA 60 Cb 2.33 -0.26 0.01 0.00 0.00 0.00 0.00 17.79 19.88 1whw h ALA 60 CO -0.10 0.33 -0.55 1.88 0.00 0.00 0.00 179.25 180.80 1whw h TYR 61 N 1.07 0.64 -2.51 0.00 0.05 -0.23 -3.48 116.97 112.49 1whw h TYR 61 Ca 0.45 -0.32 0.15 0.00 0.05 0.00 0.00 58.73 59.06 1whw h TYR 61 Cb 0.31 -0.09 -0.07 0.00 1.01 0.00 0.00 36.73 37.89 1whw h TYR 61 CO -0.00 1.11 0.42 0.20 -1.05 0.00 0.00 178.16 178.84 1whw s GLY 62 N -4.00 -0.20 -0.27 3.88 0.00 -0.92 -4.96 107.32 100.84 1whw s GLY 62 Ca -0.13 0.03 -0.29 0.00 0.00 0.00 0.00 44.72 44.34 1whw s GLY 62 CO 0.82 -0.01 1.65 2.56 0.00 0.00 0.00 173.10 178.12 1whw s PRO 63 N -3.45 3.64 0.22 2.90 0.04 -1.26 -3.91 135.00 133.18 1whw s PRO 63 Ca 0.12 1.53 -0.30 0.00 0.04 0.00 0.00 61.00 62.39 1whw s PRO 63 Cb -0.03 -4.08 -0.09 0.00 0.04 0.00 0.00 34.50 30.35 1whw s PRO 63 CO 0.03 -1.48 1.21 -0.51 0.04 0.00 0.00 177.00 176.29 1whw s LEU 64 N 5.71 4.46 -0.16 -3.56 1.43 -1.26 -1.67 118.68 123.62 1whw s LEU 64 Ca 0.73 2.32 0.01 0.00 -1.03 0.00 0.00 54.13 56.15 1whw s LEU 64 Cb -0.23 -3.62 -0.23 0.00 0.03 0.00 0.00 46.19 42.15 1whw s LEU 64 CO 0.31 -0.37 0.18 -1.54 0.23 0.00 0.00 176.35 175.15 1whw n SER 65 N 2.12 1.75 -3.70 2.29 3.41 0.54 -4.77 113.62 115.26 1whw n SER 65 Ca 0.03 0.10 -0.13 0.00 -0.26 0.00 0.00 58.87 58.61 1whw n SER 65 Cb 0.44 -0.46 -0.09 0.00 -0.26 0.00 0.00 64.21 63.84 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1whw s GLU 66 N -2.54 0.59 -0.00 4.33 2.12 -0.98 -5.03 118.70 117.18 1whw s GLU 66 Ca -0.23 0.73 0.06 0.00 0.36 0.00 0.00 54.97 55.89 1whw s GLU 66 Cb 0.07 0.27 -0.02 0.00 0.26 0.00 0.00 34.13 34.72 1whw s GLU 66 CO 0.72 -0.08 -0.19 -1.17 -0.54 0.00 0.00 175.26 174.00 1whw s LEU 67 N 0.37 2.07 -0.29 2.70 2.96 -1.26 -1.52 118.68 123.71 1whw s LEU 67 Ca -0.01 -0.39 0.01 0.00 -0.22 0.00 0.00 54.13 53.53 1whw s LEU 67 Cb -0.04 -0.97 0.08 0.00 0.50 0.00 0.00 46.19 45.76 1whw s LEU 67 CO -0.01 0.21 0.02 -2.28 -1.32 0.00 0.00 176.35 172.98 1whw s HIS 68 N -0.54 2.58 -0.47 5.38 5.65 -0.79 -5.01 115.29 122.09 1whw s HIS 68 Ca 0.07 -2.10 0.03 0.00 0.25 0.00 0.00 55.06 53.31 1whw s HIS 68 Cb -0.08 -2.00 0.12 0.00 -1.18 0.00 0.00 32.58 29.45 1whw s HIS 68 CO -0.00 -0.85 0.21 -0.47 -0.65 0.00 0.00 174.74 172.97 1whw s TYR 69 N 1.32 3.41 0.24 3.88 5.04 -1.26 -2.38 117.35 127.60 1whw s TYR 69 Ca 0.04 -3.05 -0.30 0.00 -2.44 0.00 0.00 57.07 51.32 1whw s TYR 69 Cb -0.18 -2.91 -0.09 0.00 0.35 0.00 0.00 41.96 39.12 1whw s TYR 69 CO -0.12 -0.83 1.27 -1.25 -1.34 0.00 0.00 175.55 173.28 1whw s PRO 70 N 0.17 4.42 -0.05 4.97 0.04 -1.26 -5.04 135.00 138.25 1whw s PRO 70 Ca 0.15 2.05 -0.02 0.00 0.04 0.00 0.00 61.00 63.22 1whw s PRO 70 Cb -0.23 -3.16 0.04 0.00 0.04 0.00 0.00 34.50 31.18 1whw s PRO 70 CO -0.03 -0.16 0.09 0.42 0.04 0.00 0.00 177.00 177.36 1whw s ILE 71 N -0.41 -0.11 0.29 0.56 -1.09 -1.26 -3.96 121.20 115.22 1whw s ILE 71 Ca 0.53 0.30 -0.30 0.00 -2.23 0.00 0.00 60.65 58.95 1whw s ILE 71 Cb -0.36 -0.17 -0.12 0.00 -1.58 0.00 0.00 42.46 40.22 1whw s ILE 71 CO 0.42 0.12 1.46 0.47 -1.23 0.00 0.00 174.94 176.19 1whw n ASP 72 N 4.73 3.27 -0.08 3.58 8.00 -0.13 -4.81 116.55 131.11 1whw n ASP 72 Ca -0.16 1.16 0.15 0.00 0.71 0.00 0.00 54.79 56.66 1whw n ASP 72 Cb 0.50 -1.52 0.87 0.00 -0.02 0.00 0.00 41.12 40.95 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 1.73 0.24 -0.07 -2.24 7.64 -1.26 -0.90 113.62 118.76 1whw n SER 73 Ca 0.08 -1.09 -0.13 0.00 1.01 0.00 0.00 58.87 58.74 1whw n SER 73 Cb 0.35 -0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.51 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 -0.80 1.51 0.03 -3.43 4.77 -1.26 -4.65 117.00 113.17 1whw n LEU 74 Ca 0.23 0.25 0.12 0.00 -0.03 0.00 0.00 56.01 56.58 1whw n LEU 74 Cb 0.15 -0.59 0.28 0.00 -2.33 0.00 0.00 43.42 40.93 1whw n LEU 74 CO 0.18 -0.03 0.51 0.35 -1.33 0.00 0.00 177.39 177.06 1whw n THR 75 N -4.01 0.18 -2.62 -5.08 -2.24 -1.25 -4.94 114.28 94.31 1whw n THR 75 Ca -0.23 -0.13 -0.21 0.00 -2.27 0.00 0.00 64.05 61.21 1whw n THR 75 Cb 0.55 -0.05 0.01 0.00 -2.10 0.00 0.00 70.33 68.74 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 -1.79 -2.85 -4.06 -0.78 4.01 -0.08 -4.98 118.16 107.62 1whw n LYS 76 Ca 0.05 0.96 -0.12 0.00 -0.51 0.00 0.00 58.31 58.68 1whw n LYS 76 Cb 0.38 -5.67 -0.11 0.00 -0.51 0.00 0.00 35.03 29.12 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 -5.27 0.53 0.95 1.97 1.02 -1.24 -4.84 119.74 112.87 1whw s LYS 77 Ca 0.11 -0.80 -0.12 0.00 0.02 0.00 0.00 55.97 55.18 1whw s LYS 77 Cb -0.05 -0.24 0.16 0.00 -0.52 0.00 0.00 37.83 37.19 1whw s LYS 77 CO 0.14 0.03 1.09 -1.25 -0.92 0.00 0.00 175.35 174.44 1whw s PRO 78 N -1.80 0.80 0.00 -1.68 0.04 -1.26 -0.96 135.00 130.14 1whw s PRO 78 Ca -0.08 0.66 0.26 0.00 0.04 0.00 0.00 61.00 61.87 1whw s PRO 78 Cb -0.08 -1.77 0.79 0.00 0.04 0.00 0.00 34.50 33.47 1whw s PRO 78 CO -0.00 -2.51 1.59 1.63 0.04 0.00 0.00 177.00 177.75 1whw n LYS 79 N -4.05 1.86 -1.30 4.56 4.01 -1.25 -4.85 118.16 117.15 1whw n LYS 79 Ca 0.06 -1.26 0.00 0.00 -0.51 0.00 0.00 58.31 56.60 1whw n LYS 79 Cb 0.56 -1.47 0.00 0.00 -0.51 0.00 0.00 35.03 33.62 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 1.23 1.01 3.51 0.72 0.00 -1.26 -4.90 105.19 105.50 1whw n GLY 80 Ca 0.18 -0.41 -0.14 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.39 -0.53 0.18 1.61 -0.71 -1.26 0.87 117.98 115.75 1whw s PHE 81 Ca 0.00 0.73 -0.24 0.00 -1.04 0.00 0.00 56.93 56.38 1whw s PHE 81 Cb 0.00 0.47 0.06 0.00 -1.21 0.00 0.00 43.02 42.33 1whw s PHE 81 CO 0.00 -0.59 0.79 0.00 -1.34 0.00 0.00 175.22 174.08 1whw s ALA 82 N -1.95 -1.51 -0.18 1.99 0.00 -0.47 -4.39 121.76 115.24 1whw s ALA 82 Ca -0.04 0.18 0.01 0.00 0.00 0.00 0.00 51.96 52.11 1whw s ALA 82 Cb -0.00 0.74 0.02 0.00 0.00 0.00 0.00 23.12 23.87 1whw s ALA 82 CO 0.01 -0.93 -0.19 -0.06 0.00 0.00 0.00 175.76 174.59 1whw s PHE 83 N -3.59 2.78 -0.21 0.00 0.40 -1.00 -2.01 117.98 114.36 1whw s PHE 83 Ca 0.08 -1.56 -0.07 0.00 -0.60 0.00 0.00 56.93 54.78 1whw s PHE 83 Cb -0.03 -1.92 -0.03 0.00 0.51 0.00 0.00 43.02 41.54 1whw s PHE 83 CO -0.01 -0.77 0.06 0.08 0.70 0.00 0.00 175.22 175.28 1whw s VAL 84 N 1.26 4.49 -0.35 -0.44 1.01 -1.01 -1.88 120.40 123.47 1whw s VAL 84 Ca 0.04 -0.13 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1whw s VAL 84 Cb -0.13 -3.05 0.09 0.00 0.00 0.00 0.00 36.38 33.29 1whw s VAL 84 CO -0.11 0.40 0.09 -0.89 0.00 0.00 0.00 175.10 174.59 1whw s THR 85 N 0.95 2.79 0.50 3.92 2.01 -0.58 -1.44 115.64 123.80 1whw s THR 85 Ca 0.03 -2.02 -0.19 0.00 0.31 0.00 0.00 61.69 59.82 1whw s THR 85 Cb -0.14 -2.89 -0.08 0.00 0.01 0.00 0.00 72.50 69.41 1whw s THR 85 CO 0.03 -0.51 1.03 -0.36 -0.69 0.00 0.00 174.62 174.11 1whw s PHE 86 N 1.07 3.06 0.30 4.92 0.40 0.14 -0.34 117.98 127.52 1whw s PHE 86 Ca 0.06 1.56 0.06 0.00 -0.60 0.00 0.00 56.93 58.01 1whw s PHE 86 Cb -0.21 -3.02 0.48 0.00 0.51 0.00 0.00 43.02 40.79 1whw s PHE 86 CO -0.05 -0.79 1.72 0.52 0.70 0.00 0.00 175.22 177.32 1whw h MET 87 N 1.32 0.27 -6.19 0.44 2.86 -1.62 -3.34 114.93 108.66 1whw h MET 87 Ca -0.49 -0.12 -0.59 0.00 -2.06 0.00 0.00 59.70 56.45 1whw h MET 87 Cb 1.21 -0.01 -0.25 0.00 0.06 0.00 0.00 31.60 32.62 1whw h MET 87 CO 0.59 0.60 -0.84 -0.06 1.06 0.00 0.00 176.91 178.26 1whw s PHE 88 N -4.23 1.87 0.16 -0.22 0.40 -1.26 -4.85 117.98 109.85 1whw s PHE 88 Ca -0.05 -0.39 -0.09 0.00 -0.60 0.00 0.00 56.93 55.81 1whw s PHE 88 Cb 0.14 -1.09 0.02 0.00 0.51 0.00 0.00 43.02 42.59 1whw s PHE 88 CO 0.77 0.13 1.50 -1.00 0.70 0.00 0.00 175.22 177.32 1whw h PRO 89 N 4.63 0.85 -0.84 0.24 0.13 -1.85 -2.97 132.00 132.19 1whw h PRO 89 Ca -0.44 -0.45 0.14 0.00 -0.87 0.00 0.00 66.00 64.37 1whw h PRO 89 Cb 1.16 0.02 -0.09 0.00 0.13 0.00 0.00 31.00 32.22 1whw h PRO 89 CO 0.43 1.09 0.44 1.05 -0.23 0.00 0.00 178.00 180.77 1whw h GLU 90 N 0.69 0.63 0.08 0.86 4.11 -1.96 -2.21 114.58 116.77 1whw h GLU 90 Ca 0.05 -0.04 -0.00 0.00 0.07 0.00 0.00 59.36 59.44 1whw h GLU 90 Cb 0.98 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.09 1whw h GLU 90 CO 0.09 0.42 -0.04 0.45 0.07 0.00 0.00 179.01 180.00 1whw h HIS 91 N 0.65 -0.10 -0.98 2.06 3.86 -1.92 -3.14 115.15 115.57 1whw h HIS 91 Ca 0.45 -0.00 0.33 0.00 -1.16 0.00 0.00 60.37 59.99 1whw h HIS 91 Cb 0.59 0.03 -0.16 0.00 1.06 0.00 0.00 27.41 28.94 1whw h HIS 91 CO -0.09 0.31 0.44 0.00 0.86 0.00 0.00 177.93 179.44 1whw h ALA 92 N 0.32 1.81 0.09 2.45 0.00 -1.25 0.25 119.26 122.94 1whw h ALA 92 Ca -0.01 0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1whw h ALA 92 Cb 0.45 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1whw h ALA 92 CO 0.02 -0.68 -0.05 0.28 0.00 0.00 0.00 179.25 178.83 1whw h VAL 93 N 0.16 0.93 -0.03 0.00 2.07 -1.40 -1.82 116.25 116.16 1whw h VAL 93 Ca 0.72 -0.07 0.02 0.00 0.82 0.00 0.00 66.70 68.19 1whw h VAL 93 Cb 1.71 0.97 -0.06 0.00 -1.52 0.00 0.00 31.29 32.39 1whw h VAL 93 CO -0.71 0.02 -0.53 0.50 0.02 0.00 0.00 177.57 176.87 1whw h LYS 94 N -0.16 -0.62 -0.47 1.57 1.63 -0.51 0.16 116.57 118.17 1whw h LYS 94 Ca -0.01 0.04 0.09 0.00 -0.85 0.00 0.00 60.65 59.92 1whw h LYS 94 Cb 0.13 0.14 -0.09 0.00 -0.60 0.00 0.00 32.23 31.81 1whw h LYS 94 CO 0.02 -0.41 -0.09 0.00 -3.45 0.00 0.00 179.45 175.52 1whw h ALA 95 N -0.43 0.35 0.00 5.00 0.00 -1.43 0.49 119.26 123.24 1whw h ALA 95 Ca 0.02 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1whw h ALA 95 Cb 0.70 0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1whw h ALA 95 CO -0.37 -0.43 0.00 -0.92 0.00 0.00 0.00 179.25 177.53 1whw h TYR 96 N 0.03 0.00 0.00 0.00 3.20 -0.64 0.96 116.97 120.52 1whw h TYR 96 Ca 0.23 0.00 -0.18 0.00 3.14 0.00 0.00 58.73 61.92 1whw h TYR 96 Cb 0.35 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.59 1whw h TYR 96 CO -0.38 0.00 -1.55 0.00 -1.64 0.00 0.00 178.16 174.59 1whw n ALA 97 N -1.95 1.94 -0.09 1.82 0.00 0.15 -3.75 120.51 118.63 1whw n ALA 97 Ca -0.02 -0.62 -0.12 0.00 0.00 0.00 0.00 53.44 52.69 1whw n ALA 97 Cb 0.08 -0.87 -0.04 0.00 0.00 0.00 0.00 19.45 18.61 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 -2.84 0.53 -0.06 0.00 -0.58 -0.09 -4.64 120.64 112.96 1whw n GLU 98 Ca -0.12 0.21 -0.08 0.00 -0.42 0.00 0.00 57.16 56.76 1whw n GLU 98 Cb 0.86 -1.42 -0.01 0.00 -0.57 0.00 0.00 31.44 30.30 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 -0.98 0.47 -0.13 2.62 2.07 0.64 -3.38 116.25 117.56 1whw h VAL 99 Ca -0.10 0.00 -0.15 0.00 0.82 0.00 0.00 66.70 67.27 1whw h VAL 99 Cb 1.07 0.47 -0.05 0.00 -1.52 0.00 0.00 31.29 31.25 1whw h VAL 99 CO -0.06 0.00 0.98 -0.67 0.02 0.00 0.00 177.57 177.84 1whw n ASP 100 N -5.35 -0.09 0.00 0.57 2.03 -1.24 0.33 116.55 112.80 1whw n ASP 100 Ca -0.00 -1.20 0.00 0.00 0.52 0.00 0.00 54.79 54.11 1whw n ASP 100 Cb 0.27 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.60 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 5.91 1.96 3.43 0.27 0.00 -1.05 -4.92 105.19 110.78 1whw n GLY 101 Ca 0.49 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.22 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 -0.25 1.56 -0.06 1.61 -2.07 0.15 -4.97 119.66 115.63 1whw s GLN 102 Ca 0.00 -1.30 -0.10 0.00 -1.82 0.00 0.00 55.36 52.14 1whw s GLN 102 Cb 0.00 -1.98 -0.05 0.00 -1.09 0.00 0.00 33.01 29.89 1whw s GLN 102 CO 0.00 0.46 0.26 0.08 -1.32 0.00 0.00 175.29 174.77 1whw s VAL 103 N -1.14 5.29 -0.19 3.63 1.01 -1.26 -0.61 120.40 127.13 1whw s VAL 103 Ca 0.16 0.49 -0.04 0.00 0.00 0.00 0.00 61.98 62.59 1whw s VAL 103 Cb -0.10 -3.54 0.08 0.00 0.00 0.00 0.00 36.38 32.81 1whw s VAL 103 CO 0.08 0.59 0.17 0.12 0.00 0.00 0.00 175.10 176.06 1whw s PHE 104 N -1.06 -0.08 -1.54 5.22 5.36 -0.66 -4.86 117.98 120.37 1whw s PHE 104 Ca 0.19 0.00 -0.05 0.00 -0.96 0.00 0.00 56.93 56.12 1whw s PHE 104 Cb -0.14 -0.50 0.01 0.00 -0.34 0.00 0.00 43.02 42.05 1whw s PHE 104 CO 0.09 -0.56 0.53 1.04 -1.46 0.00 0.00 175.22 174.86 1whw n GLN 105 N 5.30 -4.40 -2.16 10.12 1.13 -1.26 -1.60 117.38 124.52 1whw n GLN 105 Ca -0.06 0.86 -0.04 0.00 -1.94 0.00 0.00 57.00 55.82 1whw n GLN 105 Cb 0.49 -5.68 0.00 0.00 0.11 0.00 0.00 30.24 25.16 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 -1.42 0.26 2.65 1.08 0.00 -1.26 -4.94 105.19 101.55 1whw n GLY 106 Ca -0.11 -0.68 -0.23 0.00 0.00 0.00 0.00 46.02 44.99 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 -4.34 0.06 -0.10 1.61 1.81 -0.62 -5.04 118.95 112.31 1whw s ARG 107 Ca 0.01 0.07 -0.29 0.00 -1.72 0.00 0.00 55.73 53.80 1whw s ARG 107 Cb -0.01 -1.44 -0.05 0.00 -0.45 0.00 0.00 34.95 33.00 1whw s ARG 107 CO 0.02 -0.59 1.77 -1.64 -0.68 0.00 0.00 175.30 174.17 1whw s MET 108 N 2.18 3.95 -0.12 3.54 -1.94 -1.26 -1.65 119.30 124.00 1whw s MET 108 Ca 0.03 2.11 -0.27 0.00 -1.71 0.00 0.00 55.69 55.85 1whw s MET 108 Cb -0.15 -4.08 -0.02 0.00 2.01 0.00 0.00 34.83 32.59 1whw s MET 108 CO -0.08 -1.13 0.90 -0.51 -0.01 0.00 0.00 175.02 174.18 1whw s LEU 109 N 4.92 4.23 -0.22 -0.03 1.43 0.22 -4.64 118.68 124.60 1whw s LEU 109 Ca 0.79 1.35 -0.04 0.00 -1.03 0.00 0.00 54.13 55.20 1whw s LEU 109 Cb -0.33 -3.37 -0.01 0.00 0.03 0.00 0.00 46.19 42.51 1whw s LEU 109 CO 0.32 -0.39 -0.03 -1.00 0.23 0.00 0.00 176.35 175.49 1whw s HIS 110 N 1.91 2.98 -0.10 0.29 3.76 -1.05 -2.54 115.29 120.53 1whw s HIS 110 Ca 0.43 -0.82 -0.01 0.00 -0.15 0.00 0.00 55.06 54.52 1whw s HIS 110 Cb -0.18 -2.11 -0.03 0.00 1.11 0.00 0.00 32.58 31.38 1whw s HIS 110 CO 0.16 -0.48 -0.07 0.08 -0.85 0.00 0.00 174.74 173.57 1whw s VAL 111 N 1.41 3.62 -0.02 -0.90 1.01 -1.26 -1.91 120.40 122.36 1whw s VAL 111 Ca 0.05 -0.48 0.03 0.00 0.00 0.00 0.00 61.98 61.58 1whw s VAL 111 Cb -0.14 -2.52 -0.00 0.00 0.00 0.00 0.00 36.38 33.71 1whw s VAL 111 CO -0.02 0.55 -0.12 -0.22 0.00 0.00 0.00 175.10 175.30 1whw s LEU 112 N -0.25 1.94 0.03 3.92 2.96 -0.59 -4.89 118.68 121.80 1whw s LEU 112 Ca 0.03 -0.22 -0.30 0.00 -0.22 0.00 0.00 54.13 53.42 1whw s LEU 112 Cb -0.13 -0.63 -0.06 0.00 0.50 0.00 0.00 46.19 45.87 1whw s LEU 112 CO 0.03 0.12 1.42 -2.16 -1.32 0.00 0.00 176.35 174.44 1whw s PRO 113 N -0.10 4.28 -0.14 0.98 0.04 -1.26 -2.57 135.00 136.23 1whw s PRO 113 Ca 0.01 2.02 0.02 0.00 0.04 0.00 0.00 61.00 63.10 1whw s PRO 113 Cb -0.06 -3.50 0.01 0.00 0.04 0.00 0.00 34.50 30.98 1whw s PRO 113 CO 0.00 -0.56 -0.21 -1.12 0.04 0.00 0.00 177.00 175.16 1whw s SER 114 N 1.77 3.25 0.17 6.66 0.01 -1.26 -4.95 113.70 119.34 1whw s SER 114 Ca 0.65 -0.56 -0.23 0.00 1.31 0.00 0.00 55.95 57.12 1whw s SER 114 Cb -0.33 -1.47 0.07 0.00 0.21 0.00 0.00 66.02 64.49 1whw s SER 114 CO 0.28 0.10 0.62 0.42 0.41 0.00 0.00 173.24 175.06 1whw s THR 115 N 0.72 0.00 -0.40 1.44 -4.23 -1.26 -4.82 115.64 107.10 1whw s THR 115 Ca -0.09 -0.09 -0.27 0.00 -1.18 0.00 0.00 61.69 60.06 1whw s THR 115 Cb -0.16 -1.09 0.02 0.00 1.34 0.00 0.00 72.50 72.61 1whw s THR 115 CO 0.00 0.00 1.02 -0.63 -0.54 0.00 0.00 174.62 174.48 1whw s ILE 116 N -3.75 4.44 -0.30 2.99 1.09 -1.26 -5.01 121.20 119.40 1whw s ILE 116 Ca 0.02 1.27 -0.20 0.00 -1.10 0.00 0.00 60.65 60.64 1whw s ILE 116 Cb -0.01 -4.45 -0.01 0.00 -1.06 0.00 0.00 42.46 36.93 1whw s ILE 116 CO -0.11 -0.70 0.61 -0.75 -0.10 0.00 0.00 174.94 173.89 1whw s LYS 117 N 3.84 3.91 -0.01 2.79 2.20 -1.26 -4.93 119.74 126.29 1whw s LYS 117 Ca 0.43 0.28 -0.08 0.00 -0.36 0.00 0.00 55.97 56.24 1whw s LYS 117 Cb -0.10 -3.72 0.01 0.00 -1.51 0.00 0.00 37.83 32.50 1whw s LYS 117 CO 0.23 -0.55 0.16 0.21 -0.36 0.00 0.00 175.35 175.04 1whw s LYS 118 N 2.56 0.47 0.21 4.03 2.47 -1.26 -5.17 119.74 123.04 1whw s LYS 118 Ca 0.24 -0.30 -0.03 0.00 -1.56 0.00 0.00 55.97 54.33 1whw s LYS 118 Cb -0.15 0.20 -0.04 0.00 -1.46 0.00 0.00 37.83 36.38 1whw s LYS 118 CO 0.11 -0.11 0.18 -1.83 0.16 0.00 0.00 175.35 173.86 1whw s GLU 119 N -1.20 1.24 -1.46 4.03 4.04 -1.26 -4.90 118.70 119.20 1whw s GLU 119 Ca -0.13 -1.58 -0.08 0.00 0.04 0.00 0.00 54.97 53.23 1whw s GLU 119 Cb -0.07 0.30 0.05 0.00 0.02 0.00 0.00 34.13 34.43 1whw s GLU 119 CO 0.02 -0.42 0.79 0.00 -1.84 0.00 0.00 175.26 173.81 1whw n ALA 120 N -0.28 -1.62 -3.63 -0.84 0.00 -1.26 -4.93 120.51 107.95 1whw n ALA 120 Ca 0.01 -0.01 -0.39 0.00 0.00 0.00 0.00 53.44 53.06 1whw n ALA 120 Cb 0.65 -3.15 -0.08 0.00 0.00 0.00 0.00 19.45 16.88 1whw n ALA 120 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1whw s SER 121 N -3.80 5.59 -0.05 0.00 0.01 -1.26 -5.05 113.70 109.13 1whw s SER 121 Ca 0.36 -2.73 -0.34 0.00 1.31 0.00 0.00 55.95 54.55 1whw s SER 121 Cb -0.19 -1.94 -0.12 0.00 0.21 0.00 0.00 66.02 63.98 1whw s SER 121 CO 0.84 -0.44 1.82 1.67 0.41 0.00 0.00 173.24 177.54 1whw n GLN 122 N 3.72 2.13 -3.25 12.44 7.27 -1.26 -4.95 117.38 133.49 1whw n GLN 122 Ca 0.08 0.78 -0.37 0.00 0.07 0.00 0.00 57.00 57.55 1whw n GLN 122 Cb 0.40 -2.61 -0.06 0.00 2.41 0.00 0.00 30.24 30.38 1whw n GLN 122 CO 0.00 0.00 0.00 -1.12 0.07 0.00 0.00 177.06 176.01 1whw s SER 123 N 3.48 7.02 0.59 1.69 0.01 -1.26 -4.90 113.70 120.34 1whw s SER 123 Ca 0.90 1.27 0.00 0.00 1.31 0.00 0.00 55.95 59.43 1whw s SER 123 Cb -0.70 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 63.17 1whw s SER 123 CO 0.50 0.18 0.00 0.61 0.41 0.00 0.00 173.24 174.94 1whw n GLY 124 N 1.28 -4.45 0.19 3.44 0.00 -1.26 -4.68 105.19 99.71 1whw n GLY 124 Ca -0.07 -0.75 0.04 0.00 0.00 0.00 0.00 46.02 45.24 1whw n GLY 124 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whw h PRO 125 N 0.97 0.00 -6.09 1.61 0.13 -1.96 -3.44 132.00 123.21 1whw h PRO 125 Ca 0.00 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.58 1whw h PRO 125 Cb 0.51 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 31.42 1whw h PRO 125 CO 0.00 0.38 -0.82 -1.54 -0.23 0.00 0.00 178.00 175.79 1whw s SER 126 N -6.63 2.46 -0.54 1.44 1.04 -1.26 -5.06 113.70 105.15 1whw s SER 126 Ca -0.01 -0.67 -0.30 0.00 0.48 0.00 0.00 55.95 55.44 1whw s SER 126 Cb 0.13 -0.14 -0.12 0.00 0.10 0.00 0.00 66.02 66.00 1whw s SER 126 CO 0.70 0.05 2.40 -1.20 0.98 0.00 0.00 173.24 176.17 1whw n SER 127 N 1.14 1.87 0.00 7.02 7.64 -1.26 -5.07 113.62 124.96 1whw n SER 127 Ca -0.20 -0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.66 1whw n SER 127 Cb 0.54 -1.34 0.00 0.00 -1.01 0.00 0.00 64.21 62.40 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64