#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 4.75 -0.09 1.61 0.15 -1.26 -5.08 113.70 113.77 1whw s SER 31 Ca 0.00 -3.42 -0.13 0.00 0.70 0.00 0.00 55.95 53.10 1whw s SER 31 Cb 0.00 -1.68 -0.05 0.00 -1.71 0.00 0.00 66.02 62.58 1whw s SER 31 CO 0.00 -0.18 0.31 -0.44 1.20 0.00 0.00 173.24 174.14 1whw s SER 32 N -0.70 6.57 -1.10 5.45 0.01 -1.26 -4.46 113.70 118.22 1whw s SER 32 Ca 0.21 0.68 -0.10 0.00 1.31 0.00 0.00 55.95 58.05 1whw s SER 32 Cb -0.15 -2.19 -0.04 0.00 0.21 0.00 0.00 66.02 63.85 1whw s SER 32 CO -0.08 0.24 0.88 0.61 0.41 0.00 0.00 173.24 175.29 1whw n GLY 33 N 2.54 -1.02 3.46 3.44 0.00 -1.26 -4.91 105.19 107.44 1whw n GLY 33 Ca -0.14 0.50 -0.43 0.00 0.00 0.00 0.00 46.02 45.95 1whw n GLY 33 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whw s SER 34 N -3.52 6.39 -1.36 1.61 0.15 -1.26 -4.27 113.70 111.43 1whw s SER 34 Ca 0.41 -1.46 -0.05 0.00 0.70 0.00 0.00 55.95 55.56 1whw s SER 34 Cb -0.09 -2.43 0.02 0.00 -1.71 0.00 0.00 66.02 61.82 1whw s SER 34 CO 0.78 -1.30 0.86 -1.20 1.20 0.00 0.00 173.24 173.57 1whw n SER 35 N 7.38 -2.75 0.00 5.45 7.64 -1.26 -4.92 113.62 125.16 1whw n SER 35 Ca 0.11 -0.76 0.00 0.00 1.01 0.00 0.00 58.87 59.23 1whw n SER 35 Cb 0.48 -4.23 0.00 0.00 -1.01 0.00 0.00 64.21 59.45 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 -1.60 1.50 3.50 0.23 0.00 -1.26 -5.17 105.19 102.40 1whw n GLY 36 Ca -0.18 -0.15 -0.12 0.00 0.00 0.00 0.00 46.02 45.57 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 1.00 -0.49 -0.02 1.61 0.15 -1.26 -5.03 113.70 109.66 1whw s SER 37 Ca 0.00 0.26 -0.00 0.00 0.70 0.00 0.00 55.95 56.91 1whw s SER 37 Cb 0.00 0.46 0.02 0.00 -1.71 0.00 0.00 66.02 64.78 1whw s SER 37 CO 0.00 -0.64 1.84 0.61 1.20 0.00 0.00 173.24 176.25 1whw n GLY 38 N 0.21 2.52 3.75 9.45 0.00 -1.20 -4.80 105.19 115.12 1whw n GLY 38 Ca -0.13 -0.07 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.12 4.62 0.03 1.61 3.00 -1.26 -1.66 118.95 125.17 1whw s ARG 39 Ca 0.02 1.76 -0.02 0.00 -1.00 0.00 0.00 55.73 56.48 1whw s ARG 39 Cb 0.02 -3.24 -0.02 0.00 0.00 0.00 0.00 34.95 31.71 1whw s ARG 39 CO 0.00 0.15 0.02 -0.51 0.00 0.00 0.00 175.30 174.96 1whw s LEU 40 N -0.88 2.11 -0.22 -0.88 1.43 -0.22 -4.35 118.68 115.68 1whw s LEU 40 Ca 0.47 -0.59 -0.13 0.00 -1.03 0.00 0.00 54.13 52.85 1whw s LEU 40 Cb -0.31 0.31 -0.05 0.00 0.03 0.00 0.00 46.19 46.18 1whw s LEU 40 CO 0.38 -0.43 0.25 0.12 0.23 0.00 0.00 176.35 176.90 1whw s PHE 41 N -2.31 3.35 0.01 0.29 5.36 -0.99 -2.79 117.98 120.90 1whw s PHE 41 Ca -0.08 0.39 0.06 0.00 -0.96 0.00 0.00 56.93 56.35 1whw s PHE 41 Cb -0.03 -2.36 -0.02 0.00 -0.34 0.00 0.00 43.02 40.27 1whw s PHE 41 CO -0.04 0.07 -0.20 0.08 -1.46 0.00 0.00 175.22 173.67 1whw s VAL 42 N 1.05 1.59 0.26 3.12 1.01 -0.70 -1.32 120.40 125.41 1whw s VAL 42 Ca 0.12 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1whw s VAL 42 Cb -0.14 -1.34 -0.03 0.00 0.00 0.00 0.00 36.38 34.87 1whw s VAL 42 CO 0.05 0.35 0.24 0.00 0.00 0.00 0.00 175.10 175.74 1whw s ARG 43 N -0.72 1.47 -0.37 2.72 1.70 -0.67 -1.26 118.95 121.81 1whw s ARG 43 Ca 0.07 -1.73 -0.01 0.00 -0.47 0.00 0.00 55.73 53.60 1whw s ARG 43 Cb -0.08 0.32 0.00 0.00 -0.57 0.00 0.00 34.95 34.62 1whw s ARG 43 CO 0.00 -0.53 0.32 -1.71 -1.08 0.00 0.00 175.30 172.30 1whw n ASN 44 N -0.78 -2.33 -4.73 -2.89 5.15 0.13 -2.35 115.26 107.46 1whw n ASN 44 Ca 0.03 -0.18 -0.39 0.00 -0.60 0.00 0.00 54.58 53.44 1whw n ASN 44 Cb 0.64 -1.89 -0.05 0.00 -0.53 0.00 0.00 39.78 37.94 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 -3.22 4.32 0.02 1.20 2.01 -0.38 -4.38 118.68 118.25 1whw s LEU 45 Ca 0.04 1.01 -0.30 0.00 0.01 0.00 0.00 54.13 54.89 1whw s LEU 45 Cb -0.02 -2.87 -0.05 0.00 0.01 0.00 0.00 46.19 43.27 1whw s LEU 45 CO 0.22 -0.01 1.17 -0.94 1.01 0.00 0.00 176.35 177.80 1whw s SER 46 N 0.49 7.11 0.49 2.29 1.04 -1.26 -4.19 113.70 119.67 1whw s SER 46 Ca 0.31 1.91 0.23 0.00 0.48 0.00 0.00 55.95 58.88 1whw s SER 46 Cb -0.17 -2.57 1.25 0.00 0.10 0.00 0.00 66.02 64.63 1whw s SER 46 CO 0.14 -0.47 1.67 1.88 0.98 0.00 0.00 173.24 177.43 1whw h TYR 47 N 6.98 0.00 0.00 5.02 0.05 -1.96 0.42 116.97 127.48 1whw h TYR 47 Ca -0.39 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.21 1whw h TYR 47 Cb 1.20 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.92 1whw h TYR 47 CO 0.69 0.00 -0.82 1.79 -1.05 0.00 0.00 178.16 178.76 1whw h THR 48 N 0.00 1.51 -4.14 -2.88 1.35 -1.95 -3.46 112.91 103.33 1whw h THR 48 Ca 0.00 -2.90 -0.53 0.00 -0.55 0.00 0.00 66.41 62.43 1whw h THR 48 Cb 0.54 2.60 0.19 0.00 -1.73 0.00 0.00 68.15 69.74 1whw h THR 48 CO 0.00 0.81 0.25 -0.24 -0.25 0.00 0.00 175.52 176.09 1whw n SER 49 N -3.44 0.71 -4.26 5.36 2.88 0.15 -5.03 113.62 109.99 1whw n SER 49 Ca 0.00 0.55 -0.29 0.00 -1.33 0.00 0.00 58.87 57.80 1whw n SER 49 Cb 0.82 -1.48 -0.16 0.00 -0.75 0.00 0.00 64.21 62.64 1whw n SER 49 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whw s SER 50 N -2.19 2.72 0.59 -3.46 0.01 -1.26 -4.99 113.70 105.12 1whw s SER 50 Ca 0.71 -0.42 0.32 0.00 1.31 0.00 0.00 55.95 57.88 1whw s SER 50 Cb -0.28 -0.32 1.17 0.00 0.21 0.00 0.00 66.02 66.80 1whw s SER 50 CO 0.53 0.28 1.43 -0.08 0.41 0.00 0.00 173.24 175.81 1whw h GLU 51 N 5.58 0.00 0.15 12.44 4.81 -1.99 1.16 114.58 136.74 1whw h GLU 51 Ca -0.41 0.00 -0.33 0.00 -0.13 0.00 0.00 59.36 58.49 1whw h GLU 51 Cb 1.13 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.51 1whw h GLU 51 CO 0.47 0.00 -1.71 1.49 -0.73 0.00 0.00 179.01 178.54 1whw h GLU 52 N 0.00 0.32 -0.75 1.92 4.22 -2.01 -3.29 114.58 114.99 1whw h GLU 52 Ca 0.57 -0.55 0.11 0.00 0.08 0.00 0.00 59.36 59.57 1whw h GLU 52 Cb 2.94 0.20 -0.05 0.00 0.50 0.00 0.00 28.75 32.34 1whw h GLU 52 CO -0.01 1.26 0.49 0.22 -2.18 0.00 0.00 179.01 178.80 1whw h ASP 53 N -0.03 0.52 0.47 1.04 1.82 0.98 -2.61 116.42 118.60 1whw h ASP 53 Ca -0.35 0.02 -0.02 0.00 -0.39 0.00 0.00 57.03 56.28 1whw h ASP 53 Cb 1.98 -0.09 0.00 0.00 0.68 0.00 0.00 39.33 41.91 1whw h ASP 53 CO 0.12 0.30 -0.22 -0.07 -1.61 0.00 0.00 179.24 177.75 1whw h LEU 54 N 0.57 -0.53 -0.99 2.28 3.38 -1.49 -2.37 115.31 116.16 1whw h LEU 54 Ca 0.35 -0.08 0.26 0.00 0.09 0.00 0.00 57.88 58.50 1whw h LEU 54 Cb 0.60 0.14 -0.18 0.00 0.09 0.00 0.00 40.66 41.30 1whw h LEU 54 CO -0.13 -0.15 -0.02 -0.33 0.09 0.00 0.00 178.44 177.91 1whw h GLU 55 N -0.99 0.01 -0.28 1.13 4.39 -1.54 0.58 114.58 117.88 1whw h GLU 55 Ca -0.06 -0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.60 1whw h GLU 55 Cb 0.58 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.22 1whw h GLU 55 CO 0.10 0.00 0.04 0.87 -1.16 0.00 0.00 179.01 178.87 1whw h LYS 56 N 0.01 0.46 0.16 2.33 1.57 -1.50 0.55 116.57 120.14 1whw h LYS 56 Ca 0.58 -0.12 0.01 0.00 -1.87 0.00 0.00 60.65 59.25 1whw h LYS 56 Cb 1.16 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 33.37 1whw h LYS 56 CO -0.94 0.57 -0.51 1.25 -0.57 0.00 0.00 179.45 179.26 1whw h LEU 57 N 0.28 -1.51 -0.46 2.94 5.85 0.67 -1.62 115.31 121.45 1whw h LEU 57 Ca 0.08 0.15 -0.14 0.00 0.84 0.00 0.00 57.88 58.82 1whw h LEU 57 Cb 0.34 0.55 -0.01 0.00 0.37 0.00 0.00 40.66 41.91 1whw h LEU 57 CO 0.01 -0.55 -0.26 -0.26 -0.34 0.00 0.00 178.44 177.03 1whw h PHE 58 N -0.76 1.15 -0.88 1.25 -1.00 -1.25 -3.11 116.94 112.33 1whw h PHE 58 Ca -0.01 -0.30 0.23 0.00 2.81 0.00 0.00 57.97 60.70 1whw h PHE 58 Cb 0.74 -0.26 -0.14 0.00 3.61 0.00 0.00 35.95 39.91 1whw h PHE 58 CO -0.43 1.13 0.29 1.03 -1.61 0.00 0.00 178.31 178.72 1whw h SER 59 N 0.84 0.11 -1.53 2.17 0.87 0.44 0.32 113.55 116.77 1whw h SER 59 Ca 0.10 0.18 0.48 0.00 -1.23 0.00 0.00 61.79 61.32 1whw h SER 59 Cb 0.85 0.23 -0.11 0.00 -0.44 0.00 0.00 62.40 62.93 1whw h SER 59 CO 0.08 -0.12 1.04 0.00 -0.53 0.00 0.00 176.83 177.30 1whw h ALA 60 N 1.76 3.15 0.17 6.23 0.00 -1.23 0.89 119.26 130.24 1whw h ALA 60 Ca 0.56 0.04 -0.29 0.00 0.00 0.00 0.00 54.91 55.22 1whw h ALA 60 Cb 1.12 0.18 0.03 0.00 0.00 0.00 0.00 17.79 19.12 1whw h ALA 60 CO -0.62 -1.74 -1.23 1.88 0.00 0.00 0.00 179.25 177.55 1whw h TYR 61 N 0.04 0.90 -2.00 0.00 0.05 -0.55 -3.50 116.97 111.92 1whw h TYR 61 Ca 0.84 -0.61 0.33 0.00 0.05 0.00 0.00 58.73 59.34 1whw h TYR 61 Cb 2.96 -0.05 -0.06 0.00 1.01 0.00 0.00 36.73 40.59 1whw h TYR 61 CO -0.00 1.47 0.84 0.41 -1.05 0.00 0.00 178.16 179.82 1whw n GLY 62 N 1.55 0.21 3.70 3.88 0.00 0.31 -4.98 105.19 109.86 1whw n GLY 62 Ca -0.15 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.44 1whw n GLY 62 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whw s PRO 63 N -2.01 4.30 0.02 1.61 0.04 -1.26 -4.07 135.00 133.63 1whw s PRO 63 Ca 0.28 2.03 -0.23 0.00 0.04 0.00 0.00 61.00 63.11 1whw s PRO 63 Cb -0.00 -3.45 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 1whw s PRO 63 CO -0.01 -0.53 0.70 -0.51 0.04 0.00 0.00 177.00 176.70 1whw s LEU 64 N 1.91 4.43 -0.11 -3.56 1.43 -1.26 -2.32 118.68 119.20 1whw s LEU 64 Ca 0.65 1.34 -0.16 0.00 -1.03 0.00 0.00 54.13 54.93 1whw s LEU 64 Cb -0.34 -3.12 -0.27 0.00 0.03 0.00 0.00 46.19 42.49 1whw s LEU 64 CO 0.28 0.04 0.55 -1.28 0.23 0.00 0.00 176.35 176.17 1whw h SER 65 N 5.70 0.38 -4.94 2.29 0.87 -0.50 -3.45 113.55 113.90 1whw h SER 65 Ca -0.44 -0.85 -0.08 0.00 -1.23 0.00 0.00 61.79 59.19 1whw h SER 65 Cb 1.20 -0.12 -0.19 0.00 -0.44 0.00 0.00 62.40 62.85 1whw h SER 65 CO 0.71 1.62 0.05 -0.70 -0.53 0.00 0.00 176.83 177.98 1whw s GLU 66 N -2.48 0.93 0.09 2.24 2.56 -0.87 -5.03 118.70 116.15 1whw s GLU 66 Ca -0.20 0.17 0.10 0.00 0.00 0.00 0.00 54.97 55.04 1whw s GLU 66 Cb 0.04 0.44 -0.03 0.00 2.00 0.00 0.00 34.13 36.58 1whw s GLU 66 CO 0.76 -0.28 -0.26 -1.17 -0.56 0.00 0.00 175.26 173.76 1whw s LEU 67 N -1.14 2.24 -0.30 2.70 2.96 -1.26 -1.73 118.68 122.15 1whw s LEU 67 Ca -0.11 -0.66 -0.02 0.00 -0.22 0.00 0.00 54.13 53.12 1whw s LEU 67 Cb -0.02 -1.22 0.10 0.00 0.50 0.00 0.00 46.19 45.55 1whw s LEU 67 CO 0.08 0.21 0.10 -2.28 -1.32 0.00 0.00 176.35 173.14 1whw s HIS 68 N -0.93 1.40 -0.38 5.38 5.65 -0.63 -5.02 115.29 120.76 1whw s HIS 68 Ca 0.12 -1.51 0.02 0.00 0.25 0.00 0.00 55.06 53.95 1whw s HIS 68 Cb -0.10 -1.51 0.11 0.00 -1.18 0.00 0.00 32.58 29.90 1whw s HIS 68 CO 0.04 -0.85 0.11 -0.47 -0.65 0.00 0.00 174.74 172.92 1whw s TYR 69 N 1.72 3.68 0.25 3.88 5.04 -1.26 -1.48 117.35 129.18 1whw s TYR 69 Ca 0.09 -2.90 -0.30 0.00 -2.44 0.00 0.00 57.07 51.52 1whw s TYR 69 Cb -0.17 -2.99 -0.09 0.00 0.35 0.00 0.00 41.96 39.06 1whw s TYR 69 CO -0.26 -0.93 1.27 -1.25 -1.34 0.00 0.00 175.55 173.04 1whw s PRO 70 N 0.82 4.42 -0.06 4.97 0.04 -1.26 -5.04 135.00 138.90 1whw s PRO 70 Ca 0.11 2.05 -0.02 0.00 0.04 0.00 0.00 61.00 63.18 1whw s PRO 70 Cb -0.20 -3.16 0.04 0.00 0.04 0.00 0.00 34.50 31.21 1whw s PRO 70 CO -0.06 -0.16 0.12 0.42 0.04 0.00 0.00 177.00 177.35 1whw s ILE 71 N -0.41 -0.11 0.47 0.56 -1.09 -1.26 -4.01 121.20 115.35 1whw s ILE 71 Ca 0.53 0.26 -0.22 0.00 -2.23 0.00 0.00 60.65 58.98 1whw s ILE 71 Cb -0.36 -0.21 -0.09 0.00 -1.58 0.00 0.00 42.46 40.21 1whw s ILE 71 CO 0.42 0.11 0.91 -0.67 -1.23 0.00 0.00 174.94 174.48 1whw n ASP 72 N 4.59 0.74 0.03 3.58 -0.08 -0.21 -4.79 116.55 120.41 1whw n ASP 72 Ca -0.19 0.94 0.13 0.00 -1.51 0.00 0.00 54.79 54.16 1whw n ASP 72 Cb 0.51 -1.32 0.37 0.00 2.34 0.00 0.00 41.12 43.02 1whw n ASP 72 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1whw n SER 73 N 0.30 0.44 -0.09 1.67 2.88 -1.26 -1.84 113.62 115.71 1whw n SER 73 Ca 0.11 0.19 -0.12 0.00 -1.33 0.00 0.00 58.87 57.72 1whw n SER 73 Cb 0.42 -0.16 -0.04 0.00 -0.75 0.00 0.00 64.21 63.67 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 -1.75 1.83 0.23 2.46 4.77 -1.26 -4.58 117.00 118.70 1whw n LEU 74 Ca 0.05 0.31 0.13 0.00 -0.03 0.00 0.00 56.01 56.47 1whw n LEU 74 Cb 0.37 -0.70 0.36 0.00 -2.33 0.00 0.00 43.42 41.12 1whw n LEU 74 CO 0.32 -0.15 0.84 0.71 -1.33 0.00 0.00 177.39 177.78 1whw h THR 75 N -0.89 0.15 -3.14 -5.08 1.35 -1.97 -3.47 112.91 99.86 1whw h THR 75 Ca -0.13 -0.97 -0.35 0.00 -0.55 0.00 0.00 66.41 64.41 1whw h THR 75 Cb 1.03 1.85 0.01 0.00 -1.73 0.00 0.00 68.15 69.31 1whw h THR 75 CO -0.08 0.07 -0.49 0.29 -0.25 0.00 0.00 175.52 175.07 1whw n LYS 76 N -3.14 -2.64 -4.08 4.72 4.76 -0.77 -4.98 118.16 112.03 1whw n LYS 76 Ca 0.02 0.83 -0.11 0.00 -2.87 0.00 0.00 58.31 56.19 1whw n LYS 76 Cb 0.46 -5.37 -0.11 0.00 -1.84 0.00 0.00 35.03 28.17 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1whw s LYS 77 N -5.17 0.58 0.61 1.97 1.02 -1.25 -4.82 119.74 112.67 1whw s LYS 77 Ca 0.11 -0.94 -0.17 0.00 0.02 0.00 0.00 55.97 54.99 1whw s LYS 77 Cb -0.05 -0.13 -0.03 0.00 -0.52 0.00 0.00 37.83 37.11 1whw s LYS 77 CO 0.14 -0.01 1.12 -1.25 -0.92 0.00 0.00 175.35 174.43 1whw s PRO 78 N -2.47 3.05 0.00 -1.68 0.04 -1.26 -1.04 135.00 131.64 1whw s PRO 78 Ca -0.03 1.49 0.29 0.00 0.04 0.00 0.00 61.00 62.79 1whw s PRO 78 Cb -0.04 -1.98 1.24 0.00 0.04 0.00 0.00 34.50 33.77 1whw s PRO 78 CO -0.03 -1.07 1.89 1.63 0.04 0.00 0.00 177.00 179.47 1whw n LYS 79 N -1.92 0.30 0.00 4.56 4.01 -1.26 -4.88 118.16 118.97 1whw n LYS 79 Ca 0.11 -0.06 0.00 0.00 -0.51 0.00 0.00 58.31 57.85 1whw n LYS 79 Cb 0.51 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.54 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 1.38 1.52 3.45 0.72 0.00 -1.26 -4.93 105.19 106.08 1whw n GLY 80 Ca 0.11 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.58 0.24 1.61 -0.71 -1.26 0.19 117.98 115.47 1whw s PHE 81 Ca 0.00 0.59 -0.22 0.00 -1.04 0.00 0.00 56.93 56.26 1whw s PHE 81 Cb 0.00 0.51 0.03 0.00 -1.21 0.00 0.00 43.02 42.36 1whw s PHE 81 CO 0.00 -0.77 0.79 0.00 -1.34 0.00 0.00 175.22 173.90 1whw s ALA 82 N -2.91 -1.36 -0.13 1.99 0.00 -0.39 -4.28 121.76 114.68 1whw s ALA 82 Ca -0.03 -0.15 -0.00 0.00 0.00 0.00 0.00 51.96 51.78 1whw s ALA 82 Cb -0.01 0.79 0.03 0.00 0.00 0.00 0.00 23.12 23.93 1whw s ALA 82 CO -0.05 -1.03 -0.09 -0.06 0.00 0.00 0.00 175.76 174.53 1whw s PHE 83 N -3.73 1.68 -0.15 0.00 0.08 -0.55 -1.72 117.98 113.59 1whw s PHE 83 Ca 0.11 -0.89 -0.07 0.00 0.12 0.00 0.00 56.93 56.20 1whw s PHE 83 Cb -0.04 -1.33 -0.04 0.00 -0.57 0.00 0.00 43.02 41.03 1whw s PHE 83 CO 0.05 -0.56 0.09 0.08 -0.10 0.00 0.00 175.22 174.77 1whw s VAL 84 N 1.65 5.03 -0.23 -0.44 1.01 -1.12 -1.61 120.40 124.69 1whw s VAL 84 Ca 0.05 0.04 0.02 0.00 0.00 0.00 0.00 61.98 62.08 1whw s VAL 84 Cb -0.13 -3.22 0.05 0.00 0.00 0.00 0.00 36.38 33.08 1whw s VAL 84 CO -0.09 0.53 -0.10 -0.89 0.00 0.00 0.00 175.10 174.56 1whw s THR 85 N -0.29 1.82 0.55 3.92 2.01 -0.71 -1.06 115.64 121.89 1whw s THR 85 Ca 0.09 -1.29 -0.06 0.00 0.31 0.00 0.00 61.69 60.74 1whw s THR 85 Cb -0.12 -1.95 -0.02 0.00 0.01 0.00 0.00 72.50 70.43 1whw s THR 85 CO 0.01 0.04 0.88 -0.36 -0.69 0.00 0.00 174.62 174.50 1whw s PHE 86 N 1.28 3.43 -0.08 4.92 0.08 -0.66 0.17 117.98 127.12 1whw s PHE 86 Ca -0.05 0.81 -0.25 0.00 0.12 0.00 0.00 56.93 57.56 1whw s PHE 86 Cb -0.18 -2.56 -0.27 0.00 -0.57 0.00 0.00 43.02 39.44 1whw s PHE 86 CO -0.07 -0.59 0.91 0.52 -0.10 0.00 0.00 175.22 175.89 1whw h MET 87 N -0.04 0.16 -5.99 0.44 2.86 -1.77 -3.17 114.93 107.42 1whw h MET 87 Ca -0.46 -0.23 -0.64 0.00 -2.06 0.00 0.00 59.70 56.31 1whw h MET 87 Cb 1.23 0.08 -0.08 0.00 0.06 0.00 0.00 31.60 32.89 1whw h MET 87 CO 0.61 1.05 -0.55 -0.06 1.06 0.00 0.00 176.91 179.02 1whw s PHE 88 N -2.64 3.36 0.16 -0.22 0.08 -1.26 -4.60 117.98 112.86 1whw s PHE 88 Ca -0.16 0.21 -0.08 0.00 0.12 0.00 0.00 56.93 57.02 1whw s PHE 88 Cb -0.00 -1.73 0.03 0.00 -0.57 0.00 0.00 43.02 40.74 1whw s PHE 88 CO 0.75 0.57 1.50 -1.00 -0.10 0.00 0.00 175.22 176.95 1whw h PRO 89 N 3.66 0.83 0.00 0.24 0.13 -1.91 -2.91 132.00 132.04 1whw h PRO 89 Ca -0.48 -0.44 -0.01 0.00 -0.87 0.00 0.00 66.00 64.20 1whw h PRO 89 Cb 1.17 0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 1whw h PRO 89 CO 0.67 1.08 -0.06 1.05 -0.23 0.00 0.00 178.00 180.50 1whw h GLU 90 N 0.68 0.00 0.10 0.86 4.11 -1.95 -2.17 114.58 116.20 1whw h GLU 90 Ca 0.05 0.00 -0.28 0.00 0.07 0.00 0.00 59.36 59.21 1whw h GLU 90 Cb 0.97 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.24 1whw h GLU 90 CO 0.09 0.06 -1.18 0.45 0.07 0.00 0.00 179.01 178.51 1whw h HIS 91 N 0.00 0.79 0.00 2.06 3.86 -1.89 -3.17 115.15 116.80 1whw h HIS 91 Ca -0.00 -0.50 -0.07 0.00 -1.16 0.00 0.00 60.37 58.64 1whw h HIS 91 Cb 0.21 -0.06 -0.01 0.00 1.06 0.00 0.00 27.41 28.61 1whw h HIS 91 CO 0.00 1.35 -0.33 0.00 0.86 0.00 0.00 177.93 179.82 1whw h ALA 92 N 0.47 1.37 0.35 2.45 0.00 -1.32 -2.79 119.26 119.79 1whw h ALA 92 Ca -0.15 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1whw h ALA 92 Cb 1.85 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.60 1whw h ALA 92 CO 0.21 0.41 -0.17 0.28 0.00 0.00 0.00 179.25 179.98 1whw h VAL 93 N 0.00 0.55 -0.99 0.00 2.07 -1.51 -0.14 116.25 116.23 1whw h VAL 93 Ca -0.00 -0.65 0.15 0.00 0.82 0.00 0.00 66.70 67.02 1whw h VAL 93 Cb 0.61 0.83 -0.09 0.00 -1.52 0.00 0.00 31.29 31.12 1whw h VAL 93 CO 0.04 0.11 0.62 0.50 0.02 0.00 0.00 177.57 178.86 1whw h LYS 94 N -0.88 0.86 -0.03 1.57 3.64 -1.53 0.76 116.57 120.96 1whw h LYS 94 Ca -0.05 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.27 1whw h LYS 94 Cb 0.53 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 32.16 1whw h LYS 94 CO 0.08 0.57 -0.03 0.00 -2.27 0.00 0.00 179.45 177.80 1whw h ALA 95 N 1.58 0.04 0.00 5.00 0.00 -1.48 -1.45 119.26 122.95 1whw h ALA 95 Ca 0.52 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1whw h ALA 95 Cb 0.65 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1whw h ALA 95 CO -0.29 -0.19 -0.02 -0.92 0.00 0.00 0.00 179.25 177.83 1whw h TYR 96 N -0.41 0.00 0.15 0.00 3.20 -0.31 1.41 116.97 121.00 1whw h TYR 96 Ca 0.00 0.00 -0.32 0.00 3.14 0.00 0.00 58.73 61.55 1whw h TYR 96 Cb 0.53 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.80 1whw h TYR 96 CO 0.10 0.02 -1.60 0.00 -1.64 0.00 0.00 178.16 175.04 1whw h ALA 97 N 1.98 0.21 0.00 1.82 0.00 -0.74 -3.27 119.26 119.26 1whw h ALA 97 Ca -0.00 -1.11 -0.03 0.00 0.00 0.00 0.00 54.91 53.78 1whw h ALA 97 Cb 0.09 0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1whw h ALA 97 CO 0.00 1.08 -0.73 0.39 0.00 0.00 0.00 179.25 179.99 1whw n GLU 98 N -3.51 0.48 -0.23 0.00 1.02 -0.56 -4.49 120.64 113.35 1whw n GLU 98 Ca -0.19 0.45 -0.02 0.00 -0.02 0.00 0.00 57.16 57.37 1whw n GLU 98 Cb 1.06 -1.63 0.04 0.00 -0.02 0.00 0.00 31.44 30.89 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 0.20 -0.28 2.62 2.07 0.17 -3.37 116.25 116.66 1whw h VAL 99 Ca -0.04 0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.21 1whw h VAL 99 Cb 0.71 0.20 -0.06 0.00 -1.52 0.00 0.00 31.29 30.62 1whw h VAL 99 CO -0.02 0.00 1.28 -0.67 0.02 0.00 0.00 177.57 178.17 1whw n ASP 100 N -5.46 0.24 0.00 0.57 2.03 -1.22 -0.22 116.55 112.49 1whw n ASP 100 Ca 0.07 -0.77 0.00 0.00 0.52 0.00 0.00 54.79 54.61 1whw n ASP 100 Cb 0.36 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.69 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 6.12 1.77 3.26 0.27 0.00 -1.01 -4.92 105.19 110.68 1whw n GLY 101 Ca 0.58 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.27 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 -0.33 3.16 0.16 1.61 -2.07 0.69 -4.96 119.66 117.93 1whw s GLN 102 Ca 0.00 -0.81 -0.30 0.00 -1.82 0.00 0.00 55.36 52.43 1whw s GLN 102 Cb 0.00 -2.44 -0.07 0.00 -1.09 0.00 0.00 33.01 29.41 1whw s GLN 102 CO 0.00 0.15 1.02 0.08 -1.32 0.00 0.00 175.29 175.22 1whw s VAL 103 N 0.46 4.14 -0.13 3.63 1.01 -1.26 -1.53 120.40 126.72 1whw s VAL 103 Ca -0.14 1.86 -0.03 0.00 0.00 0.00 0.00 61.98 63.68 1whw s VAL 103 Cb -0.17 -4.19 0.04 0.00 0.00 0.00 0.00 36.38 32.07 1whw s VAL 103 CO 0.06 0.33 0.03 0.12 0.00 0.00 0.00 175.10 175.64 1whw s PHE 104 N -0.31 0.66 -1.68 5.22 5.36 -0.47 -4.81 117.98 121.95 1whw s PHE 104 Ca 0.47 -0.39 0.00 0.00 -0.96 0.00 0.00 56.93 56.05 1whw s PHE 104 Cb -0.27 -0.83 0.00 0.00 -0.34 0.00 0.00 43.02 41.58 1whw s PHE 104 CO 0.33 -0.45 0.00 1.04 -1.46 0.00 0.00 175.22 174.68 1whw n GLN 105 N 5.15 -1.69 -1.57 10.12 1.13 -1.26 -1.35 117.38 127.91 1whw n GLN 105 Ca -0.07 0.94 0.00 0.00 -1.94 0.00 0.00 57.00 55.93 1whw n GLN 105 Cb 0.49 -5.47 0.00 0.00 0.11 0.00 0.00 30.24 25.37 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 -0.71 0.86 2.66 1.08 0.00 -1.26 -4.96 105.19 102.85 1whw n GLY 106 Ca -0.20 -0.61 -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 -3.32 0.06 -0.65 1.61 1.81 -0.46 -5.03 118.95 112.96 1whw s ARG 107 Ca 0.00 0.15 -0.26 0.00 -1.72 0.00 0.00 55.73 53.90 1whw s ARG 107 Cb 0.00 -1.10 -0.08 0.00 -0.45 0.00 0.00 34.95 33.32 1whw s ARG 107 CO 0.00 -0.47 2.25 1.41 -0.68 0.00 0.00 175.30 177.81 1whw s MET 108 N 2.13 2.12 -0.02 3.54 -2.45 -1.26 -1.37 119.30 121.99 1whw s MET 108 Ca 0.04 0.79 -0.30 0.00 -1.25 0.00 0.00 55.69 54.97 1whw s MET 108 Cb -0.14 -4.66 -0.06 0.00 1.25 0.00 0.00 34.83 31.22 1whw s MET 108 CO -0.06 -3.51 1.58 -0.51 1.05 0.00 0.00 175.02 173.58 1whw s LEU 109 N 12.06 4.32 -0.15 4.11 1.43 -0.58 -4.67 118.68 135.21 1whw s LEU 109 Ca 0.87 2.25 -0.03 0.00 -1.03 0.00 0.00 54.13 56.18 1whw s LEU 109 Cb -0.14 -3.55 -0.03 0.00 0.03 0.00 0.00 46.19 42.51 1whw s LEU 109 CO 0.17 -0.86 -0.04 -1.00 0.23 0.00 0.00 176.35 174.84 1whw s HIS 110 N 3.32 3.02 -0.07 0.29 3.76 -0.99 -2.41 115.29 122.21 1whw s HIS 110 Ca 0.71 -0.26 0.05 0.00 -0.15 0.00 0.00 55.06 55.41 1whw s HIS 110 Cb -0.34 -1.93 -0.01 0.00 1.11 0.00 0.00 32.58 31.41 1whw s HIS 110 CO 0.29 0.01 -0.24 0.08 -0.85 0.00 0.00 174.74 174.03 1whw s VAL 111 N 0.23 1.96 0.03 -0.90 1.01 -1.26 -1.67 120.40 119.79 1whw s VAL 111 Ca -0.03 -1.00 0.05 0.00 0.00 0.00 0.00 61.98 61.01 1whw s VAL 111 Cb -0.14 -1.68 -0.02 0.00 0.00 0.00 0.00 36.38 34.54 1whw s VAL 111 CO 0.03 0.54 -0.16 -0.76 0.00 0.00 0.00 175.10 174.76 1whw s LEU 112 N 0.05 2.13 0.07 3.92 2.01 -0.43 -4.84 118.68 121.59 1whw s LEU 112 Ca -0.09 -0.42 -0.31 0.00 0.01 0.00 0.00 54.13 53.33 1whw s LEU 112 Cb -0.15 -0.72 -0.07 0.00 0.01 0.00 0.00 46.19 45.26 1whw s LEU 112 CO 0.05 0.10 1.39 -2.16 1.01 0.00 0.00 176.35 176.75 1whw s PRO 113 N -0.93 4.31 0.27 1.29 0.04 -1.26 -2.34 135.00 136.38 1whw s PRO 113 Ca 0.04 2.03 0.08 0.00 0.04 0.00 0.00 61.00 63.19 1whw s PRO 113 Cb -0.07 -3.38 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 1whw s PRO 113 CO 0.01 -0.49 -0.12 0.45 0.04 0.00 0.00 177.00 176.90 1whw s SER 114 N 1.43 3.04 0.33 6.66 0.15 -1.26 -4.92 113.70 119.13 1whw s SER 114 Ca 0.64 -1.11 0.04 0.00 0.70 0.00 0.00 55.95 56.23 1whw s SER 114 Cb -0.35 -0.22 -0.02 0.00 -1.71 0.00 0.00 66.02 63.73 1whw s SER 114 CO 0.29 -0.20 0.16 0.35 1.20 0.00 0.00 173.24 175.05 1whw n THR 115 N -0.57 0.00 -3.24 6.45 -2.24 -1.26 -4.88 114.28 108.54 1whw n THR 115 Ca -0.06 -2.05 -0.39 0.00 -2.27 0.00 0.00 64.05 59.29 1whw n THR 115 Cb 0.62 0.83 -0.06 0.00 -2.10 0.00 0.00 70.33 69.62 1whw n THR 115 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1whw s ILE 116 N -2.96 5.03 -0.39 2.28 1.09 -1.26 -5.05 121.20 119.95 1whw s ILE 116 Ca 0.23 1.14 -0.17 0.00 -1.10 0.00 0.00 60.65 60.76 1whw s ILE 116 Cb 0.01 -3.89 0.01 0.00 -1.06 0.00 0.00 42.46 37.53 1whw s ILE 116 CO 0.16 0.37 0.41 -0.75 -0.10 0.00 0.00 174.94 175.04 1whw s LYS 117 N 0.17 3.32 -0.15 2.79 2.36 -1.26 -5.06 119.74 121.91 1whw s LYS 117 Ca 0.30 -0.58 -0.02 0.00 -2.55 0.00 0.00 55.97 53.11 1whw s LYS 117 Cb -0.17 -3.89 -0.02 0.00 -1.05 0.00 0.00 37.83 32.70 1whw s LYS 117 CO 0.15 -0.71 -0.08 0.21 1.55 0.00 0.00 175.35 176.46 1whw s LYS 118 N 2.11 3.53 0.21 4.03 2.20 -1.26 -5.10 119.74 125.45 1whw s LYS 118 Ca 0.12 -0.60 -0.16 0.00 -0.36 0.00 0.00 55.97 54.97 1whw s LYS 118 Cb -0.17 -2.78 0.02 0.00 -1.51 0.00 0.00 37.83 33.39 1whw s LYS 118 CO 0.13 0.21 0.51 -2.00 -0.36 0.00 0.00 175.35 173.84 1whw s GLU 119 N 0.40 1.42 -1.15 4.03 2.12 -1.26 -4.95 118.70 119.30 1whw s GLU 119 Ca -0.07 -0.96 -0.07 0.00 0.36 0.00 0.00 54.97 54.23 1whw s GLU 119 Cb -0.15 0.51 0.01 0.00 0.26 0.00 0.00 34.13 34.76 1whw s GLU 119 CO 0.04 -0.60 1.01 0.00 -0.54 0.00 0.00 175.26 175.17 1whw n ALA 120 N -0.34 -1.18 -3.03 6.30 0.00 -1.26 -5.01 120.51 115.99 1whw n ALA 120 Ca -0.08 0.31 -0.30 0.00 0.00 0.00 0.00 53.44 53.37 1whw n ALA 120 Cb 0.62 -4.57 -0.17 0.00 0.00 0.00 0.00 19.45 15.33 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 -3.36 2.81 -0.16 0.00 0.01 -1.26 -5.12 113.70 106.61 1whw s SER 121 Ca 0.46 -0.49 -0.00 0.00 1.31 0.00 0.00 55.95 57.23 1whw s SER 121 Cb -0.20 -1.03 -0.00 0.00 0.21 0.00 0.00 66.02 65.00 1whw s SER 121 CO 0.63 0.18 -0.14 -1.10 0.41 0.00 0.00 173.24 173.21 1whw s GLN 122 N 0.15 3.25 0.04 12.44 -0.21 -1.26 -5.10 119.66 128.96 1whw s GLN 122 Ca -0.11 -0.73 -0.22 0.00 0.02 0.00 0.00 55.36 54.33 1whw s GLN 122 Cb -0.15 -2.66 0.05 0.00 1.00 0.00 0.00 33.01 31.24 1whw s GLN 122 CO 0.06 0.02 0.49 -1.54 -2.12 0.00 0.00 175.29 172.20 1whw s SER 123 N 0.82 -0.40 0.00 5.90 1.04 -1.26 -5.07 113.70 114.73 1whw s SER 123 Ca -0.05 0.17 0.00 0.00 0.48 0.00 0.00 55.95 56.55 1whw s SER 123 Cb -0.15 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.44 1whw s SER 123 CO 0.00 -0.69 0.00 0.61 0.98 0.00 0.00 173.24 174.15 1whw n GLY 124 N 0.51 0.68 3.66 7.32 0.00 -1.26 -5.07 105.19 111.02 1whw n GLY 124 Ca -0.19 -0.71 -0.43 0.00 0.00 0.00 0.00 46.02 44.70 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 -0.66 4.13 0.49 1.61 0.04 -1.26 -5.01 135.00 134.34 1whw s PRO 125 Ca 0.00 1.95 -0.10 0.00 0.04 0.00 0.00 61.00 62.89 1whw s PRO 125 Cb 0.00 -3.93 -0.05 0.00 0.04 0.00 0.00 34.50 30.56 1whw s PRO 125 CO 0.00 -0.88 0.86 -1.12 0.04 0.00 0.00 177.00 175.90 1whw s SER 126 N 3.09 6.40 0.08 6.66 0.01 -1.26 -5.02 113.70 123.65 1whw s SER 126 Ca 0.68 1.20 0.00 0.00 1.31 0.00 0.00 55.95 59.13 1whw s SER 126 Cb -0.29 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 63.59 1whw s SER 126 CO 0.25 -0.58 0.00 -0.24 0.41 0.00 0.00 173.24 173.08 1whw n SER 127 N -1.94 0.41 0.00 2.44 2.88 -1.26 -5.33 113.62 110.81 1whw n SER 127 Ca 0.03 0.12 0.00 0.00 -1.33 0.00 0.00 58.87 57.70 1whw n SER 127 Cb 0.54 -0.07 0.00 0.00 -0.75 0.00 0.00 64.21 63.93 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42