#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whw n SER 31 N 0.00 -4.85 -4.46 1.61 7.64 -1.26 -4.82 113.62 107.48 1whw n SER 31 Ca 0.00 -0.49 -0.46 0.00 1.01 0.00 0.00 58.87 58.93 1whw n SER 31 Cb 0.00 -4.46 -0.09 0.00 -1.01 0.00 0.00 64.21 58.65 1whw n SER 31 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whw n SER 32 N -2.53 1.58 0.00 6.43 7.64 -1.26 -4.78 113.62 120.69 1whw n SER 32 Ca -0.06 0.19 0.00 0.00 1.01 0.00 0.00 58.87 60.02 1whw n SER 32 Cb 0.58 -1.21 0.00 0.00 -1.01 0.00 0.00 64.21 62.57 1whw n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whw n GLY 33 N 6.53 1.81 3.71 0.23 0.00 -1.26 -5.06 105.19 111.14 1whw n GLY 33 Ca 0.48 0.41 -0.42 0.00 0.00 0.00 0.00 46.02 46.49 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 0.00 7.32 -0.41 1.61 0.15 -1.26 -4.92 113.70 116.20 1whw s SER 34 Ca 0.00 1.77 -0.41 0.00 0.70 0.00 0.00 55.95 58.01 1whw s SER 34 Cb 0.00 -2.58 -0.18 0.00 -1.71 0.00 0.00 66.02 61.56 1whw s SER 34 CO 0.00 -0.28 1.38 -1.54 1.20 0.00 0.00 173.24 174.00 1whw n SER 35 N 3.71 0.98 0.00 5.45 3.41 -1.26 -4.69 113.62 121.22 1whw n SER 35 Ca 0.06 1.05 0.00 0.00 -0.26 0.00 0.00 58.87 59.72 1whw n SER 35 Cb 0.50 -0.78 0.00 0.00 -0.26 0.00 0.00 64.21 63.67 1whw n SER 35 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whw n GLY 36 N 3.35 -0.34 1.03 5.00 0.00 -1.26 -5.09 105.19 107.88 1whw n GLY 36 Ca 0.27 0.12 -0.00 0.00 0.00 0.00 0.00 46.02 46.40 1whw n GLY 36 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whw n SER 37 N 0.00 0.78 -3.68 1.61 2.88 -1.26 -4.99 113.62 108.96 1whw n SER 37 Ca 0.00 0.10 -0.26 0.00 -1.33 0.00 0.00 58.87 57.37 1whw n SER 37 Cb 0.00 -0.24 -0.05 0.00 -0.75 0.00 0.00 64.21 63.17 1whw n SER 37 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whw n GLY 38 N 3.48 -0.41 3.50 0.46 0.00 -1.26 -4.74 105.19 106.22 1whw n GLY 38 Ca -0.00 0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.77 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 -6.13 1.82 0.14 1.61 3.00 -1.26 0.21 118.95 118.34 1whw s ARG 39 Ca 0.51 -1.20 -0.07 0.00 -1.00 0.00 0.00 55.73 53.98 1whw s ARG 39 Cb -0.30 -2.12 -0.02 0.00 0.00 0.00 0.00 34.95 32.52 1whw s ARG 39 CO 0.63 0.47 0.21 -0.51 0.00 0.00 0.00 175.30 176.10 1whw s LEU 40 N -2.25 1.25 -0.22 -0.88 1.43 -0.58 -4.15 118.68 113.29 1whw s LEU 40 Ca 0.19 -0.94 -0.00 0.00 -1.03 0.00 0.00 54.13 52.35 1whw s LEU 40 Cb -0.10 0.92 0.02 0.00 0.03 0.00 0.00 46.19 47.07 1whw s LEU 40 CO 0.11 -0.83 -0.13 0.12 0.23 0.00 0.00 176.35 175.85 1whw s PHE 41 N -3.98 2.95 0.08 0.29 5.36 -0.90 -3.46 117.98 118.32 1whw s PHE 41 Ca 0.17 -1.63 0.10 0.00 -0.96 0.00 0.00 56.93 54.62 1whw s PHE 41 Cb 0.05 -1.98 -0.03 0.00 -0.34 0.00 0.00 43.02 40.71 1whw s PHE 41 CO -0.01 -0.76 -0.26 0.08 -1.46 0.00 0.00 175.22 172.80 1whw s VAL 42 N 1.30 2.16 0.34 3.12 1.01 -1.23 -1.47 120.40 125.64 1whw s VAL 42 Ca 0.02 -1.52 -0.03 0.00 0.00 0.00 0.00 61.98 60.46 1whw s VAL 42 Cb -0.15 -1.88 0.00 0.00 0.00 0.00 0.00 36.38 34.36 1whw s VAL 42 CO -0.08 0.26 0.47 0.00 0.00 0.00 0.00 175.10 175.75 1whw s ARG 43 N -1.53 1.90 -0.53 2.72 1.70 -1.06 -2.28 118.95 119.88 1whw s ARG 43 Ca 0.12 -1.75 -0.03 0.00 -0.47 0.00 0.00 55.73 53.60 1whw s ARG 43 Cb -0.10 0.44 0.00 0.00 -0.57 0.00 0.00 34.95 34.73 1whw s ARG 43 CO 0.03 -0.79 0.46 -1.71 -1.08 0.00 0.00 175.30 172.21 1whw n ASN 44 N -1.39 -3.50 -4.72 -2.89 5.15 -0.61 -2.83 115.26 104.47 1whw n ASN 44 Ca 0.01 -0.22 -0.39 0.00 -0.60 0.00 0.00 54.58 53.38 1whw n ASN 44 Cb 0.62 -2.29 -0.05 0.00 -0.53 0.00 0.00 39.78 37.53 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 -3.51 4.31 -0.02 1.20 2.01 -1.25 -4.44 118.68 116.98 1whw s LEU 45 Ca 0.20 1.11 -0.30 0.00 0.01 0.00 0.00 54.13 55.15 1whw s LEU 45 Cb -0.09 -2.99 -0.07 0.00 0.01 0.00 0.00 46.19 43.05 1whw s LEU 45 CO 0.29 -0.08 1.73 -0.55 1.01 0.00 0.00 176.35 178.75 1whw s SER 46 N 0.71 6.61 0.28 2.29 0.15 -1.26 -4.54 113.70 117.94 1whw s SER 46 Ca 0.35 2.38 0.00 0.00 0.70 0.00 0.00 55.95 59.37 1whw s SER 46 Cb -0.17 -2.54 0.65 0.00 -1.71 0.00 0.00 66.02 62.26 1whw s SER 46 CO 0.16 -0.95 1.65 1.88 1.20 0.00 0.00 173.24 177.18 1whw h TYR 47 N 9.66 0.28 -0.93 3.44 0.05 -1.95 0.59 116.97 128.11 1whw h TYR 47 Ca -0.42 0.05 0.22 0.00 0.05 0.00 0.00 58.73 58.63 1whw h TYR 47 Cb 1.20 0.01 -0.07 0.00 1.01 0.00 0.00 36.73 38.88 1whw h TYR 47 CO 0.89 -0.21 0.62 1.79 -1.05 0.00 0.00 178.16 180.20 1whw h THR 48 N 0.20 0.64 -4.12 -2.88 1.35 -1.99 -3.42 112.91 102.68 1whw h THR 48 Ca 0.52 -0.12 -0.53 0.00 -0.55 0.00 0.00 66.41 65.73 1whw h THR 48 Cb 1.03 0.25 0.13 0.00 -1.73 0.00 0.00 68.15 67.82 1whw h THR 48 CO -0.65 0.07 0.45 -0.44 -0.25 0.00 0.00 175.52 174.70 1whw s SER 49 N -5.57 4.89 0.31 5.36 0.01 0.21 -5.04 113.70 113.86 1whw s SER 49 Ca -0.08 2.39 0.10 0.00 1.31 0.00 0.00 55.95 59.67 1whw s SER 49 Cb 0.23 -2.60 -0.05 0.00 0.21 0.00 0.00 66.02 63.81 1whw s SER 49 CO 0.78 -1.80 -0.03 -0.44 0.41 0.00 0.00 173.24 172.16 1whw s SER 50 N -1.73 4.13 0.24 2.44 0.01 -1.26 -4.95 113.70 112.57 1whw s SER 50 Ca 0.77 -0.94 -0.05 0.00 1.31 0.00 0.00 55.95 57.03 1whw s SER 50 Cb -0.30 -0.54 0.40 0.00 0.21 0.00 0.00 66.02 65.78 1whw s SER 50 CO 0.37 -0.14 1.74 -0.08 0.41 0.00 0.00 173.24 175.55 1whw h GLU 51 N 1.92 0.47 -0.89 12.44 4.81 -1.96 -0.05 114.58 131.31 1whw h GLU 51 Ca -0.43 -0.03 0.06 0.00 -0.13 0.00 0.00 59.36 58.84 1whw h GLU 51 Cb 1.25 -0.11 -0.06 0.00 0.63 0.00 0.00 28.75 30.47 1whw h GLU 51 CO 0.64 0.31 0.58 1.49 -0.73 0.00 0.00 179.01 181.31 1whw h GLU 52 N 0.48 1.00 -0.79 1.92 4.81 -2.00 -1.67 114.58 118.33 1whw h GLU 52 Ca 0.38 -0.06 0.01 0.00 -0.13 0.00 0.00 59.36 59.56 1whw h GLU 52 Cb 0.53 -0.23 -0.04 0.00 0.63 0.00 0.00 28.75 29.64 1whw h GLU 52 CO -0.35 0.66 0.52 -0.44 -0.73 0.00 0.00 179.01 178.67 1whw h ASP 53 N 1.03 0.91 0.30 1.04 3.32 -1.41 -3.00 116.42 118.62 1whw h ASP 53 Ca 0.38 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.39 1whw h ASP 53 Cb 0.17 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 39.49 1whw h ASP 53 CO -0.14 0.66 -0.14 -0.07 -1.72 0.00 0.00 179.24 177.83 1whw h LEU 54 N 1.07 -0.34 -0.93 1.55 3.38 -1.02 -2.41 115.31 116.60 1whw h LEU 54 Ca 0.29 -0.14 0.12 0.00 0.09 0.00 0.00 57.88 58.24 1whw h LEU 54 Cb -0.12 0.09 -0.14 0.00 0.09 0.00 0.00 40.66 40.58 1whw h LEU 54 CO -0.06 -0.05 -0.44 -0.62 0.09 0.00 0.00 178.44 177.36 1whw n GLU 55 N -5.16 -0.29 0.30 1.13 1.02 -0.81 -0.76 120.64 116.06 1whw n GLU 55 Ca -0.10 1.42 -0.17 0.00 -0.02 0.00 0.00 57.16 58.30 1whw n GLU 55 Cb 0.24 -2.10 -0.08 0.00 -0.02 0.00 0.00 31.44 29.48 1whw n GLU 55 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1whw h LYS 56 N 0.00 -0.70 -0.25 3.49 1.57 -1.53 0.51 116.57 119.65 1whw h LYS 56 Ca 0.26 0.05 0.02 0.00 -1.87 0.00 0.00 60.65 59.11 1whw h LYS 56 Cb 0.49 0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.93 1whw h LYS 56 CO -0.90 -0.47 -0.16 1.25 -0.57 0.00 0.00 179.45 178.60 1whw h LEU 57 N -0.73 -0.57 0.35 2.94 5.85 -0.42 0.23 115.31 122.96 1whw h LEU 57 Ca -0.07 0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1whw h LEU 57 Cb 0.57 0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.86 1whw h LEU 57 CO 0.10 -0.07 -0.17 -0.26 -0.34 0.00 0.00 178.44 177.71 1whw h PHE 58 N -0.01 -0.44 -0.79 1.25 0.04 -1.23 -2.99 116.94 112.78 1whw h PHE 58 Ca 0.04 -0.01 0.26 0.00 2.80 0.00 0.00 57.97 61.06 1whw h PHE 58 Cb 0.12 0.14 -0.15 0.00 2.20 0.00 0.00 35.95 38.27 1whw h PHE 58 CO -0.92 -0.18 0.17 0.45 -0.60 0.00 0.00 178.31 177.22 1whw n SER 59 N -5.23 0.05 -0.29 2.17 2.88 0.18 0.72 113.62 114.09 1whw n SER 59 Ca -0.10 1.33 -0.00 0.00 -1.33 0.00 0.00 58.87 58.76 1whw n SER 59 Cb 0.24 -0.55 0.06 0.00 -0.75 0.00 0.00 64.21 63.22 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 1.58 0.27 -0.56 -1.46 0.00 -0.80 0.19 119.26 118.49 1whw h ALA 60 Ca 0.55 0.26 0.01 0.00 0.00 0.00 0.00 54.91 55.74 1whw h ALA 60 Cb 1.28 0.77 -0.03 0.00 0.00 0.00 0.00 17.79 19.81 1whw h ALA 60 CO -0.69 -0.54 0.36 1.88 0.00 0.00 0.00 179.25 180.26 1whw h TYR 61 N -0.05 0.68 -2.20 0.00 0.05 0.13 -3.47 116.97 112.11 1whw h TYR 61 Ca 0.34 0.02 0.18 0.00 0.05 0.00 0.00 58.73 59.32 1whw h TYR 61 Cb 0.59 -0.23 -0.03 0.00 1.01 0.00 0.00 36.73 38.06 1whw h TYR 61 CO -0.70 0.42 0.56 0.41 -1.05 0.00 0.00 178.16 177.81 1whw n GLY 62 N -1.25 0.58 3.75 3.88 0.00 0.67 -5.01 105.19 107.81 1whw n GLY 62 Ca 0.04 -1.07 -0.41 0.00 0.00 0.00 0.00 46.02 44.58 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 -2.03 4.43 -0.18 1.61 0.04 -1.26 -3.92 135.00 133.68 1whw s PRO 63 Ca 0.20 2.05 -0.13 0.00 0.04 0.00 0.00 61.00 63.16 1whw s PRO 63 Cb -0.02 -3.16 -0.05 0.00 0.04 0.00 0.00 34.50 31.32 1whw s PRO 63 CO 0.03 -0.15 0.26 -0.51 0.04 0.00 0.00 177.00 176.66 1whw s LEU 64 N -0.80 4.21 -0.04 -3.56 1.43 -1.26 -2.07 118.68 116.58 1whw s LEU 64 Ca 0.52 0.40 -0.18 0.00 -1.03 0.00 0.00 54.13 53.84 1whw s LEU 64 Cb -0.36 -2.30 -0.31 0.00 0.03 0.00 0.00 46.19 43.24 1whw s LEU 64 CO 0.43 0.09 0.82 -1.28 0.23 0.00 0.00 176.35 176.64 1whw h SER 65 N 6.86 0.54 -5.03 2.29 0.87 -0.16 -3.44 113.55 115.49 1whw h SER 65 Ca -0.40 -0.92 -0.06 0.00 -1.23 0.00 0.00 61.79 59.18 1whw h SER 65 Cb 1.16 -0.18 -0.16 0.00 -0.44 0.00 0.00 62.40 62.79 1whw h SER 65 CO 0.74 1.55 -0.00 -0.70 -0.53 0.00 0.00 176.83 177.89 1whw s GLU 66 N -2.49 1.02 0.02 2.24 2.56 -0.83 -5.01 118.70 116.21 1whw s GLU 66 Ca -0.14 -0.31 0.02 0.00 0.00 0.00 0.00 54.97 54.53 1whw s GLU 66 Cb 0.03 0.46 -0.01 0.00 2.00 0.00 0.00 34.13 36.60 1whw s GLU 66 CO 0.84 -0.37 -0.06 -1.17 -0.56 0.00 0.00 175.26 173.94 1whw s LEU 67 N -2.07 2.12 -0.20 2.70 2.96 -1.26 -2.38 118.68 120.55 1whw s LEU 67 Ca -0.04 -0.30 -0.04 0.00 -0.22 0.00 0.00 54.13 53.52 1whw s LEU 67 Cb -0.00 -0.22 0.07 0.00 0.50 0.00 0.00 46.19 46.53 1whw s LEU 67 CO -0.03 -0.06 0.09 -2.28 -1.32 0.00 0.00 176.35 172.75 1whw s HIS 68 N -0.69 0.42 -0.42 5.38 5.65 -1.09 -5.01 115.29 119.53 1whw s HIS 68 Ca -0.03 -0.55 0.02 0.00 0.25 0.00 0.00 55.06 54.75 1whw s HIS 68 Cb -0.06 -0.82 0.12 0.00 -1.18 0.00 0.00 32.58 30.64 1whw s HIS 68 CO 0.00 -0.59 0.19 -0.47 -0.65 0.00 0.00 174.74 173.21 1whw s TYR 69 N 2.06 2.59 0.41 3.88 5.04 -1.26 -2.39 117.35 127.68 1whw s TYR 69 Ca 0.03 -2.62 -0.25 0.00 -2.44 0.00 0.00 57.07 51.79 1whw s TYR 69 Cb -0.16 -2.30 -0.08 0.00 0.35 0.00 0.00 41.96 39.76 1whw s TYR 69 CO -0.14 -0.82 1.19 -1.25 -1.34 0.00 0.00 175.55 173.19 1whw s PRO 70 N 0.49 4.00 -0.03 4.97 0.04 -1.26 -5.04 135.00 138.18 1whw s PRO 70 Ca 0.15 1.87 -0.00 0.00 0.04 0.00 0.00 61.00 63.06 1whw s PRO 70 Cb -0.23 -2.65 0.03 0.00 0.04 0.00 0.00 34.50 31.69 1whw s PRO 70 CO -0.05 -0.37 0.02 0.42 0.04 0.00 0.00 177.00 177.06 1whw s ILE 71 N -1.41 0.02 0.35 0.56 -1.09 -1.26 -4.14 121.20 114.24 1whw s ILE 71 Ca 0.58 0.20 -0.27 0.00 -2.23 0.00 0.00 60.65 58.93 1whw s ILE 71 Cb -0.31 -0.17 -0.12 0.00 -1.58 0.00 0.00 42.46 40.28 1whw s ILE 71 CO 0.39 0.13 1.20 0.47 -1.23 0.00 0.00 174.94 175.90 1whw n ASP 72 N 4.37 2.25 0.02 3.58 8.00 -0.33 -4.81 116.55 129.63 1whw n ASP 72 Ca -0.23 1.16 0.13 0.00 0.71 0.00 0.00 54.79 56.56 1whw n ASP 72 Cb 0.50 -1.43 0.42 0.00 -0.02 0.00 0.00 41.12 40.59 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 0.73 0.34 -0.11 -2.24 7.64 -1.26 -1.36 113.62 117.37 1whw n SER 73 Ca 0.06 0.22 -0.19 0.00 1.01 0.00 0.00 58.87 59.97 1whw n SER 73 Cb 0.36 -0.21 -0.06 0.00 -1.01 0.00 0.00 64.21 63.28 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 -1.66 1.85 0.15 -3.43 4.77 -1.26 -4.60 117.00 112.82 1whw n LEU 74 Ca 0.06 0.32 0.05 0.00 -0.03 0.00 0.00 56.01 56.40 1whw n LEU 74 Cb 0.36 -0.74 0.05 0.00 -2.33 0.00 0.00 43.42 40.76 1whw n LEU 74 CO 0.31 0.16 0.50 0.71 -1.33 0.00 0.00 177.39 177.75 1whw h THR 75 N -0.93 0.63 -1.83 -5.08 1.35 -1.97 -3.47 112.91 101.61 1whw h THR 75 Ca -0.36 -1.90 -0.24 0.00 -0.55 0.00 0.00 66.41 63.36 1whw h THR 75 Cb 1.28 2.29 -0.01 0.00 -1.73 0.00 0.00 68.15 69.99 1whw h THR 75 CO -0.22 0.36 -0.31 0.29 -0.25 0.00 0.00 175.52 175.38 1whw n LYS 76 N -3.17 -1.16 -4.03 4.72 4.76 -0.46 -4.99 118.16 113.84 1whw n LYS 76 Ca 0.02 0.58 -0.09 0.00 -2.87 0.00 0.00 58.31 55.95 1whw n LYS 76 Cb 0.69 -4.73 -0.11 0.00 -1.84 0.00 0.00 35.03 29.04 1whw n LYS 76 CO 0.00 0.00 0.00 -1.59 -1.37 0.00 0.00 177.40 174.44 1whw s LYS 77 N -4.66 0.44 0.71 1.97 -2.85 -1.25 -4.81 119.74 109.28 1whw s LYS 77 Ca 0.02 -0.84 -0.13 0.00 -1.00 0.00 0.00 55.97 54.01 1whw s LYS 77 Cb -0.01 0.11 0.02 0.00 -2.06 0.00 0.00 37.83 35.90 1whw s LYS 77 CO 0.02 -0.06 1.10 -1.25 0.10 0.00 0.00 175.35 175.26 1whw s PRO 78 N -2.36 2.57 0.00 1.78 0.04 -1.26 -1.18 135.00 134.59 1whw s PRO 78 Ca -0.07 1.30 0.28 0.00 0.04 0.00 0.00 61.00 62.55 1whw s PRO 78 Cb -0.04 -1.93 1.16 0.00 0.04 0.00 0.00 34.50 33.74 1whw s PRO 78 CO -0.04 -1.42 1.83 1.63 0.04 0.00 0.00 177.00 179.04 1whw n LYS 79 N -2.89 0.45 -0.41 4.56 4.01 -1.26 -4.87 118.16 117.74 1whw n LYS 79 Ca 0.10 -0.14 0.00 0.00 -0.51 0.00 0.00 58.31 57.76 1whw n LYS 79 Cb 0.52 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.55 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 1.35 1.05 3.57 0.72 0.00 -1.26 -4.96 105.19 105.65 1whw n GLY 80 Ca 0.12 -0.12 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -2.16 -0.69 0.29 1.61 -0.12 -1.26 -1.57 117.98 114.09 1whw s PHE 81 Ca 0.00 1.43 -0.11 0.00 -0.05 0.00 0.00 56.93 58.21 1whw s PHE 81 Cb 0.00 0.35 0.01 0.00 -0.63 0.00 0.00 43.02 42.75 1whw s PHE 81 CO 0.00 -0.49 0.53 0.00 -0.05 0.00 0.00 175.22 175.21 1whw s ALA 82 N -0.49 -0.08 -0.24 1.99 0.00 -0.97 -4.49 121.76 117.48 1whw s ALA 82 Ca -0.06 -1.01 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1whw s ALA 82 Cb -0.02 1.03 0.06 0.00 0.00 0.00 0.00 23.12 24.19 1whw s ALA 82 CO 0.05 -0.86 -0.02 -0.06 0.00 0.00 0.00 175.76 174.87 1whw s PHE 83 N -3.50 2.18 -0.28 0.00 0.08 -1.00 -3.48 117.98 111.98 1whw s PHE 83 Ca 0.23 -1.67 -0.10 0.00 0.12 0.00 0.00 56.93 55.52 1whw s PHE 83 Cb -0.01 -1.56 -0.03 0.00 -0.57 0.00 0.00 43.02 40.84 1whw s PHE 83 CO 0.12 -0.76 0.15 0.08 -0.10 0.00 0.00 175.22 174.71 1whw s VAL 84 N 1.46 4.85 -0.30 -0.44 1.01 -1.22 -2.67 120.40 123.10 1whw s VAL 84 Ca -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 61.98 61.88 1whw s VAL 84 Cb -0.18 -3.34 0.06 0.00 0.00 0.00 0.00 36.38 32.92 1whw s VAL 84 CO -0.08 0.23 -0.02 -0.89 0.00 0.00 0.00 175.10 174.34 1whw s THR 85 N 1.68 2.64 0.68 3.92 2.01 -1.00 -1.52 115.64 124.05 1whw s THR 85 Ca 0.06 -1.61 -0.11 0.00 0.31 0.00 0.00 61.69 60.34 1whw s THR 85 Cb -0.16 -2.59 0.00 0.00 0.01 0.00 0.00 72.50 69.76 1whw s THR 85 CO 0.08 -0.16 1.06 -0.36 -0.69 0.00 0.00 174.62 174.54 1whw s PHE 86 N 1.16 3.27 0.10 4.92 0.40 0.55 0.50 117.98 128.88 1whw s PHE 86 Ca -0.04 1.30 -0.17 0.00 -0.60 0.00 0.00 56.93 57.42 1whw s PHE 86 Cb -0.20 -2.88 -0.06 0.00 0.51 0.00 0.00 43.02 40.39 1whw s PHE 86 CO -0.03 -1.12 1.52 0.52 0.70 0.00 0.00 175.22 176.81 1whw h MET 87 N -0.63 0.57 -6.54 0.44 2.86 -1.68 -3.40 114.93 106.56 1whw h MET 87 Ca -0.44 -0.20 -0.69 0.00 -2.06 0.00 0.00 59.70 56.30 1whw h MET 87 Cb 1.22 -0.04 -0.25 0.00 0.06 0.00 0.00 31.60 32.58 1whw h MET 87 CO 0.60 0.74 -0.83 -0.06 1.06 0.00 0.00 176.91 178.41 1whw s PHE 88 N -4.88 2.50 0.18 -0.22 0.08 -1.26 -4.86 117.98 109.52 1whw s PHE 88 Ca -0.13 -0.31 0.28 0.00 0.12 0.00 0.00 56.93 56.89 1whw s PHE 88 Cb 0.08 -1.51 1.17 0.00 -0.57 0.00 0.00 43.02 42.20 1whw s PHE 88 CO 0.77 0.13 1.93 -1.00 -0.10 0.00 0.00 175.22 176.95 1whw h PRO 89 N 5.07 0.00 -0.24 0.24 0.13 -1.90 -2.99 132.00 132.32 1whw h PRO 89 Ca -0.46 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.64 1whw h PRO 89 Cb 1.14 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 1whw h PRO 89 CO 0.48 0.14 0.04 1.05 -0.23 0.00 0.00 178.00 179.47 1whw h GLU 90 N 0.00 0.39 -0.25 0.86 4.11 -1.99 -3.05 114.58 114.65 1whw h GLU 90 Ca -0.00 -0.11 -0.07 0.00 0.07 0.00 0.00 59.36 59.25 1whw h GLU 90 Cb 0.59 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 1whw h GLU 90 CO 0.02 0.53 -0.12 0.45 0.07 0.00 0.00 179.01 179.96 1whw h HIS 91 N 0.20 0.60 -1.19 2.06 3.86 -1.95 -3.00 115.15 115.73 1whw h HIS 91 Ca 0.07 -0.15 0.34 0.00 -1.16 0.00 0.00 60.37 59.48 1whw h HIS 91 Cb 0.33 -0.14 -0.09 0.00 1.06 0.00 0.00 27.41 28.56 1whw h HIS 91 CO 0.02 0.78 0.79 0.00 0.86 0.00 0.00 177.93 180.37 1whw h ALA 92 N 0.73 2.61 -0.04 2.45 0.00 -1.50 0.14 119.26 123.66 1whw h ALA 92 Ca 0.06 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1whw h ALA 92 Cb 0.62 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.50 1whw h ALA 92 CO 0.04 -1.08 0.00 0.28 0.00 0.00 0.00 179.25 178.49 1whw h VAL 93 N 0.21 1.24 -0.72 0.00 2.07 -1.42 -1.54 116.25 116.09 1whw h VAL 93 Ca 0.67 -0.72 0.15 0.00 0.82 0.00 0.00 66.70 67.61 1whw h VAL 93 Cb 2.05 1.66 -0.10 0.00 -1.52 0.00 0.00 31.29 33.38 1whw h VAL 93 CO -0.27 0.19 0.22 0.50 0.02 0.00 0.00 177.57 178.24 1whw h LYS 94 N -0.22 0.33 0.24 1.57 3.64 -0.77 0.25 116.57 121.62 1whw h LYS 94 Ca 0.01 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1whw h LYS 94 Cb 0.31 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.06 1whw h LYS 94 CO 0.00 0.22 -0.12 0.00 -2.27 0.00 0.00 179.45 177.28 1whw h ALA 95 N 1.56 -0.33 -0.11 5.00 0.00 -1.41 -2.11 119.26 121.87 1whw h ALA 95 Ca 0.40 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 55.17 1whw h ALA 95 Cb 0.64 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.56 1whw h ALA 95 CO -0.45 -0.52 0.29 -0.92 0.00 0.00 0.00 179.25 177.65 1whw h TYR 96 N -0.65 0.00 0.20 0.00 3.20 -0.65 1.01 116.97 120.08 1whw h TYR 96 Ca -0.03 0.00 -0.34 0.00 3.14 0.00 0.00 58.73 61.50 1whw h TYR 96 Cb 0.46 0.00 0.02 0.00 1.54 0.00 0.00 36.73 38.75 1whw h TYR 96 CO 0.02 0.00 -1.59 0.00 -1.64 0.00 0.00 178.16 174.95 1whw h ALA 97 N 1.53 0.04 0.00 1.82 0.00 -0.70 -3.25 119.26 118.70 1whw h ALA 97 Ca 0.05 -1.01 -0.00 0.00 0.00 0.00 0.00 54.91 53.95 1whw h ALA 97 Cb 0.63 0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.72 1whw h ALA 97 CO -0.00 0.90 -0.48 0.93 0.00 0.00 0.00 179.25 180.60 1whw h GLU 98 N 0.12 0.00 -0.58 0.00 4.39 -0.25 -3.40 114.58 114.86 1whw h GLU 98 Ca -0.29 0.00 0.08 0.00 0.34 0.00 0.00 59.36 59.50 1whw h GLU 98 Cb 2.12 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 30.66 1whw h GLU 98 CO 0.22 0.00 -0.45 0.28 -1.16 0.00 0.00 179.01 177.90 1whw h VAL 99 N -1.00 0.08 -0.31 3.13 2.07 0.72 -3.38 116.25 117.56 1whw h VAL 99 Ca -0.00 0.00 -0.43 0.00 0.82 0.00 0.00 66.70 67.09 1whw h VAL 99 Cb 0.49 0.08 -0.07 0.00 -1.52 0.00 0.00 31.29 30.26 1whw h VAL 99 CO -0.00 0.00 1.68 -0.67 0.02 0.00 0.00 177.57 178.60 1whw n ASP 100 N -5.40 0.38 0.00 0.57 2.03 -1.23 0.81 116.55 113.71 1whw n ASP 100 Ca 0.01 -0.21 0.00 0.00 0.52 0.00 0.00 54.79 55.11 1whw n ASP 100 Cb 0.35 -1.01 0.00 0.00 -0.72 0.00 0.00 41.12 39.74 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 6.23 1.56 3.72 0.27 0.00 -1.21 -4.94 105.19 110.81 1whw n GLY 101 Ca 0.60 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.36 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 -0.16 2.60 -0.16 1.61 -2.07 0.24 -4.99 119.66 116.74 1whw s GLN 102 Ca 0.00 -1.02 -0.08 0.00 -1.82 0.00 0.00 55.36 52.44 1whw s GLN 102 Cb 0.00 -2.47 -0.04 0.00 -1.09 0.00 0.00 33.01 29.41 1whw s GLN 102 CO 0.00 0.46 0.11 0.08 -1.32 0.00 0.00 175.29 174.62 1whw s VAL 103 N -1.76 5.21 -0.31 3.63 1.01 -1.26 -2.04 120.40 124.87 1whw s VAL 103 Ca 0.29 0.11 -0.01 0.00 0.00 0.00 0.00 61.98 62.37 1whw s VAL 103 Cb -0.09 -3.31 0.10 0.00 0.00 0.00 0.00 36.38 33.07 1whw s VAL 103 CO 0.21 0.53 0.10 0.12 0.00 0.00 0.00 175.10 176.05 1whw s PHE 104 N -0.27 1.63 -1.17 5.22 5.36 -0.92 -4.81 117.98 123.01 1whw s PHE 104 Ca 0.10 -1.69 -0.06 0.00 -0.96 0.00 0.00 56.93 54.33 1whw s PHE 104 Cb -0.12 -1.67 0.01 0.00 -0.34 0.00 0.00 43.02 40.90 1whw s PHE 104 CO 0.01 -0.88 0.76 1.04 -1.46 0.00 0.00 175.22 174.70 1whw n GLN 105 N 4.87 -5.41 -2.19 10.12 6.02 -1.26 -2.43 117.38 127.10 1whw n GLN 105 Ca -0.02 0.70 -0.07 0.00 -0.01 0.00 0.00 57.00 57.60 1whw n GLN 105 Cb 0.42 -5.25 -0.00 0.00 1.02 0.00 0.00 30.24 26.43 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 -1.58 0.12 2.88 1.08 0.00 -1.26 -4.95 105.19 101.47 1whw n GLY 106 Ca -0.04 -0.58 -0.28 0.00 0.00 0.00 0.00 46.02 45.12 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 -4.43 1.36 -0.65 1.61 1.81 -1.02 -5.06 118.95 112.58 1whw s ARG 107 Ca 0.01 -0.51 -0.26 0.00 -1.72 0.00 0.00 55.73 53.25 1whw s ARG 107 Cb -0.01 -2.01 -0.06 0.00 -0.45 0.00 0.00 34.95 32.42 1whw s ARG 107 CO 0.02 -0.45 2.15 1.41 -0.68 0.00 0.00 175.30 177.75 1whw s MET 108 N 1.65 2.26 0.16 3.54 1.75 -1.26 -2.17 119.30 125.23 1whw s MET 108 Ca 0.00 0.72 -0.30 0.00 -1.25 0.00 0.00 55.69 54.86 1whw s MET 108 Cb -0.15 -4.63 -0.08 0.00 2.84 0.00 0.00 34.83 32.81 1whw s MET 108 CO -0.08 -3.31 1.26 -0.51 -0.65 0.00 0.00 175.02 171.73 1whw s LEU 109 N 11.28 4.42 -0.24 4.11 1.43 -0.87 -4.67 118.68 134.14 1whw s LEU 109 Ca 0.82 2.27 0.02 0.00 -1.03 0.00 0.00 54.13 56.21 1whw s LEU 109 Cb -0.13 -3.60 0.05 0.00 0.03 0.00 0.00 46.19 42.53 1whw s LEU 109 CO 0.17 -0.47 -0.13 -1.00 0.23 0.00 0.00 176.35 175.15 1whw s HIS 110 N 0.28 3.13 -0.10 0.29 3.76 -1.13 -3.35 115.29 118.17 1whw s HIS 110 Ca 0.56 -2.12 -0.03 0.00 -0.15 0.00 0.00 55.06 53.32 1whw s HIS 110 Cb -0.34 -1.93 -0.03 0.00 1.11 0.00 0.00 32.58 31.39 1whw s HIS 110 CO 0.35 -0.86 0.01 0.08 -0.85 0.00 0.00 174.74 173.48 1whw s VAL 111 N 1.16 4.41 0.01 -0.90 1.01 -1.26 -2.56 120.40 122.27 1whw s VAL 111 Ca -0.05 -0.20 0.01 0.00 0.00 0.00 0.00 61.98 61.74 1whw s VAL 111 Cb -0.18 -2.88 -0.01 0.00 0.00 0.00 0.00 36.38 33.31 1whw s VAL 111 CO -0.07 0.58 -0.03 -0.76 0.00 0.00 0.00 175.10 174.82 1whw s LEU 112 N -0.68 2.09 0.10 3.92 1.43 -0.54 -4.84 118.68 120.17 1whw s LEU 112 Ca 0.11 -0.22 -0.31 0.00 -1.03 0.00 0.00 54.13 52.68 1whw s LEU 112 Cb -0.12 -0.07 -0.07 0.00 0.03 0.00 0.00 46.19 45.96 1whw s LEU 112 CO 0.02 -0.08 1.37 -2.16 0.23 0.00 0.00 176.35 175.73 1whw s PRO 113 N -0.59 4.33 0.11 1.29 0.04 -1.26 -2.11 135.00 136.81 1whw s PRO 113 Ca -0.05 2.04 0.03 0.00 0.04 0.00 0.00 61.00 63.06 1whw s PRO 113 Cb -0.04 -3.29 -0.04 0.00 0.04 0.00 0.00 34.50 31.17 1whw s PRO 113 CO -0.00 -0.43 -0.09 0.45 0.04 0.00 0.00 177.00 176.96 1whw s SER 114 N 1.18 1.46 0.07 6.66 0.15 -1.26 -4.92 113.70 117.05 1whw s SER 114 Ca 0.64 -0.92 -0.10 0.00 0.70 0.00 0.00 55.95 56.27 1whw s SER 114 Cb -0.36 0.03 0.01 0.00 -1.71 0.00 0.00 66.02 63.99 1whw s SER 114 CO 0.30 -0.34 0.22 0.42 1.20 0.00 0.00 173.24 175.04 1whw s THR 115 N -3.02 0.12 0.02 6.45 -4.23 -1.26 -4.65 115.64 109.07 1whw s THR 115 Ca 0.10 -0.99 -0.29 0.00 -1.18 0.00 0.00 61.69 59.33 1whw s THR 115 Cb 0.01 -1.17 -0.04 0.00 1.34 0.00 0.00 72.50 72.64 1whw s THR 115 CO -0.01 -0.55 0.93 -0.63 -0.54 0.00 0.00 174.62 173.82 1whw s ILE 116 N -3.37 4.80 -0.36 2.99 -1.09 -1.26 -4.95 121.20 117.97 1whw s ILE 116 Ca 0.01 1.97 -0.04 0.00 -2.23 0.00 0.00 60.65 60.36 1whw s ILE 116 Cb 0.02 -4.28 0.02 0.00 -1.58 0.00 0.00 42.46 36.65 1whw s ILE 116 CO -0.08 0.21 2.82 2.29 -1.23 0.00 0.00 174.94 178.95 1whw n LYS 117 N 3.59 2.25 -1.38 2.79 2.85 -1.26 -4.99 118.16 122.00 1whw n LYS 117 Ca 0.04 -2.00 -0.39 0.00 -1.05 0.00 0.00 58.31 54.90 1whw n LYS 117 Cb 0.51 -2.04 0.02 0.00 -0.65 0.00 0.00 35.03 32.86 1whw n LYS 117 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 1whw n LYS 118 N 1.09 0.33 -2.04 -1.58 4.81 -1.26 -4.91 118.16 114.60 1whw n LYS 118 Ca 0.45 0.12 -0.26 0.00 -0.87 0.00 0.00 58.31 57.75 1whw n LYS 118 Cb 0.61 -1.39 0.02 0.00 0.02 0.00 0.00 35.03 34.30 1whw n LYS 118 CO 0.00 0.00 0.00 -0.85 1.17 0.00 0.00 177.40 177.72 1whw n GLU 119 N 0.67 3.46 -3.20 1.64 0.28 -1.26 -4.94 120.64 117.29 1whw n GLU 119 Ca 0.10 -4.13 -0.45 0.00 -0.16 0.00 0.00 57.16 52.52 1whw n GLU 119 Cb 0.45 -2.27 -0.01 0.00 1.43 0.00 0.00 31.44 31.04 1whw n GLU 119 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1whw s ALA 120 N -3.63 4.18 -0.10 -1.84 0.00 -1.26 -4.88 121.76 114.23 1whw s ALA 120 Ca 0.52 -3.42 -0.01 0.00 0.00 0.00 0.00 51.96 49.05 1whw s ALA 120 Cb 0.42 -3.73 0.05 0.00 0.00 0.00 0.00 23.12 19.86 1whw s ALA 120 CO -0.03 -2.45 2.09 -1.13 0.00 0.00 0.00 175.76 174.24 1whw n SER 121 N 4.24 5.68 -3.73 0.00 3.41 -1.26 -4.81 113.62 117.16 1whw n SER 121 Ca 0.23 -2.61 -0.04 0.00 -0.26 0.00 0.00 58.87 56.18 1whw n SER 121 Cb 0.44 -1.12 -0.01 0.00 -0.26 0.00 0.00 64.21 63.25 1whw n SER 121 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 175.04 173.30 1whw s GLN 122 N -0.50 1.36 -0.02 4.33 0.74 -1.26 -5.19 119.66 119.12 1whw s GLN 122 Ca 0.13 -0.76 -0.13 0.00 0.05 0.00 0.00 55.36 54.64 1whw s GLN 122 Cb 0.09 0.45 0.02 0.00 1.10 0.00 0.00 33.01 34.67 1whw s GLN 122 CO -0.00 -0.62 0.28 0.45 -0.55 0.00 0.00 175.29 174.84 1whw s SER 123 N -2.97 -0.16 0.00 6.67 0.15 -1.26 -5.11 113.70 111.01 1whw s SER 123 Ca 0.13 0.08 0.00 0.00 0.70 0.00 0.00 55.95 56.86 1whw s SER 123 Cb -0.02 0.32 0.00 0.00 -1.71 0.00 0.00 66.02 64.61 1whw s SER 123 CO 0.04 -0.41 0.00 0.61 1.20 0.00 0.00 173.24 174.68 1whw n GLY 124 N 1.44 0.88 3.73 9.45 0.00 -1.26 -5.02 105.19 114.41 1whw n GLY 124 Ca -0.21 -1.21 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 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 -3.64 4.38 -0.11 1.61 0.04 -1.26 -5.03 135.00 130.99 1whw s PRO 125 Ca 0.00 2.04 0.02 0.00 0.04 0.00 0.00 61.00 63.10 1whw s PRO 125 Cb 0.00 -3.21 0.01 0.00 0.04 0.00 0.00 34.50 31.34 1whw s PRO 125 CO 0.00 -0.29 -0.16 0.45 0.04 0.00 0.00 177.00 177.04 1whw s SER 126 N 0.54 2.47 -0.06 6.66 0.15 -1.26 -5.12 113.70 117.08 1whw s SER 126 Ca 0.58 -0.44 -0.14 0.00 0.70 0.00 0.00 55.95 56.66 1whw s SER 126 Cb -0.36 -1.11 0.03 0.00 -1.71 0.00 0.00 66.02 62.87 1whw s SER 126 CO 0.36 0.02 0.33 -0.55 1.20 0.00 0.00 173.24 174.60 1whw s SER 127 N 0.95 -0.26 0.00 5.45 0.15 -1.26 -5.30 113.70 113.43 1whw s SER 127 Ca -0.07 0.31 0.00 0.00 0.70 0.00 0.00 55.95 56.89 1whw s SER 127 Cb -0.15 0.46 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1whw s SER 127 CO -0.01 -0.34 0.00 0.61 1.20 0.00 0.00 173.24 174.70