#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 -0.29 0.33 1.61 0.15 -1.26 -5.15 113.70 109.09 1whw s SER 31 Ca 0.00 0.13 -0.28 0.00 0.70 0.00 0.00 55.95 56.50 1whw s SER 31 Cb 0.00 0.28 -0.13 0.00 -1.71 0.00 0.00 66.02 64.46 1whw s SER 31 CO 0.00 -0.40 1.21 -1.20 1.20 0.00 0.00 173.24 174.05 1whw n SER 32 N 0.14 2.35 -1.90 5.45 7.64 -1.26 -4.83 113.62 121.22 1whw n SER 32 Ca -0.06 1.20 -0.10 0.00 1.01 0.00 0.00 58.87 60.91 1whw n SER 32 Cb 0.59 -1.43 -0.10 0.00 -1.01 0.00 0.00 64.21 62.27 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 0.91 3.04 3.52 0.23 0.00 -1.26 -4.80 105.19 106.84 1whw n GLY 33 Ca 0.06 -0.92 -0.08 0.00 0.00 0.00 0.00 46.02 45.08 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 1.75 -0.34 -0.51 1.61 0.01 -1.26 -5.06 113.70 109.91 1whw s SER 34 Ca 0.45 -0.03 0.03 0.00 1.31 0.00 0.00 55.95 57.71 1whw s SER 34 Cb 0.23 0.38 0.43 0.00 0.21 0.00 0.00 66.02 67.27 1whw s SER 34 CO -0.02 -0.62 1.49 -1.54 0.41 0.00 0.00 173.24 172.96 1whw n SER 35 N -0.25 5.92 -3.14 2.44 3.41 -1.26 -4.88 113.62 115.85 1whw n SER 35 Ca -0.08 -3.77 0.04 0.00 -0.26 0.00 0.00 58.87 54.80 1whw n SER 35 Cb 0.62 -0.63 -0.00 0.00 -0.26 0.00 0.00 64.21 63.93 1whw n SER 35 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1whw s GLY 36 N -2.78 -1.19 0.14 5.00 0.00 -1.26 -5.15 107.32 102.08 1whw s GLY 36 Ca 0.53 1.26 -0.26 0.00 0.00 0.00 0.00 44.72 46.25 1whw s GLY 36 CO -0.11 3.82 0.82 -1.35 0.00 0.00 0.00 173.10 176.28 1whw s SER 37 N 2.75 7.40 -0.30 1.64 1.04 -1.26 -4.46 113.70 120.51 1whw s SER 37 Ca 0.15 1.66 -0.00 0.00 0.48 0.00 0.00 55.95 58.24 1whw s SER 37 Cb -0.07 -2.52 0.23 0.00 0.10 0.00 0.00 66.02 63.77 1whw s SER 37 CO -0.23 0.12 1.91 0.61 0.98 0.00 0.00 173.24 176.63 1whw n GLY 38 N 1.84 3.93 3.76 7.32 0.00 -1.21 -4.90 105.19 115.93 1whw n GLY 38 Ca -0.03 -0.99 -0.40 0.00 0.00 0.00 0.00 46.02 44.59 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 -1.78 4.64 -0.10 1.61 3.52 -1.26 0.40 118.95 125.99 1whw s ARG 39 Ca 0.30 1.78 -0.04 0.00 -0.13 0.00 0.00 55.73 57.64 1whw s ARG 39 Cb 0.24 -3.20 0.05 0.00 -1.56 0.00 0.00 34.95 30.47 1whw s ARG 39 CO 0.01 0.21 0.22 -0.51 -0.81 0.00 0.00 175.30 174.41 1whw s LEU 40 N -1.29 0.26 -0.09 -0.88 1.43 -0.01 -4.22 118.68 113.88 1whw s LEU 40 Ca 0.45 0.47 -0.25 0.00 -1.03 0.00 0.00 54.13 53.77 1whw s LEU 40 Cb -0.31 0.59 -0.03 0.00 0.03 0.00 0.00 46.19 46.47 1whw s LEU 40 CO 0.40 -0.19 0.79 0.12 0.23 0.00 0.00 176.35 177.70 1whw s PHE 41 N 1.63 3.53 0.02 0.29 5.36 -1.14 -2.14 117.98 125.52 1whw s PHE 41 Ca -0.05 1.31 0.07 0.00 -0.96 0.00 0.00 56.93 57.30 1whw s PHE 41 Cb -0.11 -2.93 -0.02 0.00 -0.34 0.00 0.00 43.02 39.62 1whw s PHE 41 CO -0.08 -0.05 -0.21 0.08 -1.46 0.00 0.00 175.22 173.51 1whw s VAL 42 N 1.33 1.65 0.14 3.12 1.01 -0.97 -2.44 120.40 124.24 1whw s VAL 42 Ca 0.40 -1.06 -0.01 0.00 0.00 0.00 0.00 61.98 61.30 1whw s VAL 42 Cb -0.18 -1.41 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 1whw s VAL 42 CO 0.17 0.32 0.07 0.00 0.00 0.00 0.00 175.10 175.66 1whw s ARG 43 N -0.88 0.96 -0.29 2.72 1.04 -1.16 -2.03 118.95 119.31 1whw s ARG 43 Ca 0.08 -1.44 -0.01 0.00 -1.04 0.00 0.00 55.73 53.32 1whw s ARG 43 Cb -0.08 0.25 -0.01 0.00 -2.04 0.00 0.00 34.95 33.07 1whw s ARG 43 CO 0.01 -0.28 0.24 -1.71 -0.04 0.00 0.00 175.30 173.52 1whw n ASN 44 N -0.11 -2.52 -4.50 -2.89 5.15 0.90 -3.00 115.26 108.30 1whw n ASN 44 Ca -0.05 -0.17 -0.42 0.00 -0.60 0.00 0.00 54.58 53.34 1whw n ASN 44 Cb 0.64 -1.68 -0.09 0.00 -0.53 0.00 0.00 39.78 38.12 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 -3.32 4.77 0.09 1.20 2.01 -1.13 -4.50 118.68 117.80 1whw s LEU 45 Ca 0.05 -0.58 -0.35 0.00 0.01 0.00 0.00 54.13 53.27 1whw s LEU 45 Cb -0.01 -2.36 -0.14 0.00 0.01 0.00 0.00 46.19 43.69 1whw s LEU 45 CO 0.19 -0.51 1.60 -0.24 1.01 0.00 0.00 176.35 178.39 1whw n SER 46 N 5.52 2.91 -0.30 2.29 2.88 -1.26 -4.24 113.62 121.41 1whw n SER 46 Ca -0.08 1.07 0.12 0.00 -1.33 0.00 0.00 58.87 58.65 1whw n SER 46 Cb 0.48 -1.37 0.29 0.00 -0.75 0.00 0.00 64.21 62.85 1whw n SER 46 CO 0.00 0.00 0.00 1.88 -1.23 0.00 0.00 175.04 175.69 1whw h TYR 47 N 6.33 0.62 -0.53 0.66 0.05 -1.96 0.54 116.97 122.68 1whw h TYR 47 Ca -0.46 0.04 0.15 0.00 0.05 0.00 0.00 58.73 58.51 1whw h TYR 47 Cb 1.27 -0.14 -0.02 0.00 1.01 0.00 0.00 36.73 38.85 1whw h TYR 47 CO 0.67 -0.03 0.42 1.79 -1.05 0.00 0.00 178.16 179.96 1whw h THR 48 N 0.41 0.60 -3.92 -2.88 1.35 -1.97 -3.42 112.91 103.07 1whw h THR 48 Ca 0.54 0.00 -0.51 0.00 -0.55 0.00 0.00 66.41 65.89 1whw h THR 48 Cb 0.99 0.69 0.05 0.00 -1.73 0.00 0.00 68.15 68.16 1whw h THR 48 CO -0.51 0.00 0.53 -0.44 -0.25 0.00 0.00 175.52 174.85 1whw s SER 49 N -5.86 6.60 0.26 5.36 0.01 0.19 -5.04 113.70 115.21 1whw s SER 49 Ca -0.05 2.43 0.10 0.00 1.31 0.00 0.00 55.95 59.74 1whw s SER 49 Cb 0.19 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.75 1whw s SER 49 CO 0.68 -0.63 -0.03 -0.44 0.41 0.00 0.00 173.24 173.23 1whw s SER 50 N -0.97 4.46 0.19 2.44 0.01 -1.26 -4.94 113.70 113.63 1whw s SER 50 Ca 0.55 -0.66 -0.13 0.00 1.31 0.00 0.00 55.95 57.02 1whw s SER 50 Cb -0.33 -0.80 0.21 0.00 0.21 0.00 0.00 66.02 65.31 1whw s SER 50 CO 0.42 0.01 1.69 -0.08 0.41 0.00 0.00 173.24 175.70 1whw h GLU 51 N 2.02 0.16 -0.27 12.44 4.81 -1.97 -1.66 114.58 130.10 1whw h GLU 51 Ca -0.44 -0.01 0.04 0.00 -0.13 0.00 0.00 59.36 58.82 1whw h GLU 51 Cb 1.25 -0.04 -0.04 0.00 0.63 0.00 0.00 28.75 30.55 1whw h GLU 51 CO 0.60 0.10 0.04 1.49 -0.73 0.00 0.00 179.01 180.51 1whw h GLU 52 N 0.16 0.13 -0.85 1.92 4.81 -2.01 -2.00 114.58 116.75 1whw h GLU 52 Ca 0.26 -0.01 0.16 0.00 -0.13 0.00 0.00 59.36 59.65 1whw h GLU 52 Cb 0.39 -0.03 -0.10 0.00 0.63 0.00 0.00 28.75 29.65 1whw h GLU 52 CO -0.40 0.08 0.42 0.22 -0.73 0.00 0.00 179.01 178.61 1whw h ASP 53 N 0.13 0.48 0.66 1.04 1.82 -1.73 -2.19 116.42 116.63 1whw h ASP 53 Ca 0.12 0.10 -0.03 0.00 -0.39 0.00 0.00 57.03 56.84 1whw h ASP 53 Cb 0.14 0.03 0.00 0.00 0.68 0.00 0.00 39.33 40.18 1whw h ASP 53 CO -0.18 0.18 -0.34 -0.07 -1.61 0.00 0.00 179.24 177.22 1whw h LEU 54 N 0.58 -0.83 -0.98 2.28 3.38 -0.78 -1.88 115.31 117.08 1whw h LEU 54 Ca 0.48 0.04 0.14 0.00 0.09 0.00 0.00 57.88 58.62 1whw h LEU 54 Cb 0.72 0.23 -0.15 0.00 0.09 0.00 0.00 40.66 41.55 1whw h LEU 54 CO -0.39 -0.57 -0.42 -0.62 0.09 0.00 0.00 178.44 176.53 1whw n GLU 55 N -5.49 -0.27 -0.17 1.13 1.02 -0.84 0.37 120.64 116.37 1whw n GLU 55 Ca -0.13 1.50 -0.05 0.00 -0.02 0.00 0.00 57.16 58.45 1whw n GLU 55 Cb 0.38 -2.22 0.04 0.00 -0.02 0.00 0.00 31.44 29.63 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 0.60 0.14 3.49 1.57 -1.40 1.02 116.57 121.99 1whw h LYS 56 Ca 0.30 -0.04 0.02 0.00 -1.87 0.00 0.00 60.65 59.06 1whw h LYS 56 Cb 0.54 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.68 1whw h LYS 56 CO -0.96 0.40 -0.28 1.25 -0.57 0.00 0.00 179.45 179.29 1whw h LEU 57 N 0.62 -0.81 0.23 2.94 5.85 0.77 -1.74 115.31 123.17 1whw h LEU 57 Ca 0.21 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 59.01 1whw h LEU 57 Cb 0.03 0.30 0.00 0.00 0.37 0.00 0.00 40.66 41.36 1whw h LEU 57 CO -0.10 -0.38 -0.11 -0.26 -0.34 0.00 0.00 178.44 177.25 1whw h PHE 58 N -0.51 -0.29 -0.87 1.25 0.04 -0.61 -3.27 116.94 112.67 1whw h PHE 58 Ca 0.03 -0.01 0.33 0.00 2.80 0.00 0.00 57.97 61.12 1whw h PHE 58 Cb 0.53 0.10 -0.11 0.00 2.20 0.00 0.00 35.95 38.66 1whw h PHE 58 CO -0.25 -0.18 0.53 -1.13 -0.60 0.00 0.00 178.31 176.68 1whw n SER 59 N -4.11 0.20 -0.31 2.17 3.41 0.35 0.54 113.62 115.87 1whw n SER 59 Ca -0.04 1.09 0.00 0.00 -0.26 0.00 0.00 58.87 59.67 1whw n SER 59 Cb 0.12 -0.54 0.07 0.00 -0.26 0.00 0.00 64.21 63.61 1whw n SER 59 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1whw h ALA 60 N 1.29 0.32 -0.58 7.33 0.00 -1.36 0.28 119.26 126.53 1whw h ALA 60 Ca 0.63 0.29 0.02 0.00 0.00 0.00 0.00 54.91 55.84 1whw h ALA 60 Cb 1.86 0.80 -0.03 0.00 0.00 0.00 0.00 17.79 20.41 1whw h ALA 60 CO -0.44 -0.52 0.37 1.88 0.00 0.00 0.00 179.25 180.54 1whw h TYR 61 N -0.03 0.70 -2.20 0.00 -1.99 -0.10 -3.47 116.97 109.87 1whw h TYR 61 Ca 0.36 0.02 0.17 0.00 2.00 0.00 0.00 58.73 61.28 1whw h TYR 61 Cb 0.61 -0.23 -0.03 0.00 2.00 0.00 0.00 36.73 39.08 1whw h TYR 61 CO -0.73 0.42 0.54 0.41 -0.00 0.00 0.00 178.16 178.80 1whw n GLY 62 N -1.26 0.61 3.66 3.88 0.00 0.99 -5.01 105.19 108.05 1whw n GLY 62 Ca 0.04 -1.07 -0.43 0.00 0.00 0.00 0.00 46.02 44.57 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 4.16 0.44 1.61 0.04 -1.26 -4.06 135.00 133.89 1whw s PRO 63 Ca 0.20 1.97 -0.21 0.00 0.04 0.00 0.00 61.00 63.00 1whw s PRO 63 Cb -0.02 -3.92 -0.11 0.00 0.04 0.00 0.00 34.50 30.49 1whw s PRO 63 CO 0.03 -0.85 0.95 -0.51 0.04 0.00 0.00 177.00 176.66 1whw s LEU 64 N 3.99 3.92 -0.23 -3.56 1.43 -1.26 -1.38 118.68 121.59 1whw s LEU 64 Ca 0.67 1.68 -0.10 0.00 -1.03 0.00 0.00 54.13 55.36 1whw s LEU 64 Cb -0.29 -4.54 -0.17 0.00 0.03 0.00 0.00 46.19 41.22 1whw s LEU 64 CO 0.25 -0.38 -0.07 -0.24 0.23 0.00 0.00 176.35 176.14 1whw n SER 65 N -0.70 1.97 -3.53 2.29 2.88 0.90 -4.49 113.62 112.95 1whw n SER 65 Ca 0.07 0.21 -0.15 0.00 -1.33 0.00 0.00 58.87 57.67 1whw n SER 65 Cb 0.54 -0.76 -0.05 0.00 -0.75 0.00 0.00 64.21 63.19 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1whw s GLU 66 N -2.49 1.08 0.01 -1.46 -6.30 -1.15 -4.98 118.70 103.42 1whw s GLU 66 Ca -0.33 -0.04 0.03 0.00 -2.50 0.00 0.00 54.97 52.13 1whw s GLU 66 Cb 0.10 0.50 -0.01 0.00 0.00 0.00 0.00 34.13 34.72 1whw s GLU 66 CO 0.59 -0.38 -0.10 -1.17 0.02 0.00 0.00 175.26 174.22 1whw s LEU 67 N -1.72 2.09 -0.29 2.70 2.96 -1.26 -0.62 118.68 122.53 1whw s LEU 67 Ca -0.07 -0.28 -0.01 0.00 -0.22 0.00 0.00 54.13 53.55 1whw s LEU 67 Cb -0.01 -0.44 0.09 0.00 0.50 0.00 0.00 46.19 46.33 1whw s LEU 67 CO 0.02 0.05 0.08 -2.28 -1.32 0.00 0.00 176.35 172.90 1whw s HIS 68 N -0.51 1.56 -0.61 5.38 5.65 -0.52 -5.01 115.29 121.22 1whw s HIS 68 Ca 0.01 -1.56 -0.07 0.00 0.25 0.00 0.00 55.06 53.69 1whw s HIS 68 Cb -0.05 -1.56 0.16 0.00 -1.18 0.00 0.00 32.58 29.95 1whw s HIS 68 CO 0.00 -0.83 0.47 -0.47 -0.65 0.00 0.00 174.74 173.26 1whw s TYR 69 N 1.67 3.50 0.25 3.88 5.04 -1.26 -2.01 117.35 128.42 1whw s TYR 69 Ca 0.07 -2.31 -0.30 0.00 -2.44 0.00 0.00 57.07 52.09 1whw s TYR 69 Cb -0.17 -3.42 -0.09 0.00 0.35 0.00 0.00 41.96 38.63 1whw s TYR 69 CO -0.22 -0.92 1.27 -1.25 -1.34 0.00 0.00 175.55 173.08 1whw s PRO 70 N 0.45 4.42 -0.00 4.97 0.04 -1.26 -5.04 135.00 138.58 1whw s PRO 70 Ca 0.14 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.24 1whw s PRO 70 Cb -0.20 -3.16 -0.00 0.00 0.04 0.00 0.00 34.50 31.18 1whw s PRO 70 CO -0.04 -0.15 -0.04 0.42 0.04 0.00 0.00 177.00 177.23 1whw s ILE 71 N -0.45 0.32 0.30 0.56 -1.09 -1.26 -4.42 121.20 115.15 1whw s ILE 71 Ca 0.52 -0.22 -0.29 0.00 -2.23 0.00 0.00 60.65 58.44 1whw s ILE 71 Cb -0.37 -0.28 -0.10 0.00 -1.58 0.00 0.00 42.46 40.14 1whw s ILE 71 CO 0.43 0.06 1.14 -1.81 -1.23 0.00 0.00 174.94 173.53 1whw s ASP 72 N -0.18 7.10 0.00 3.58 1.01 -1.07 -4.92 116.67 122.19 1whw s ASP 72 Ca 0.01 2.35 0.28 0.00 0.71 0.00 0.00 52.55 55.90 1whw s ASP 72 Cb -0.02 -2.63 1.32 0.00 1.01 0.00 0.00 42.92 42.60 1whw s ASP 72 CO -0.00 -0.27 1.89 -1.20 0.21 0.00 0.00 175.17 175.80 1whw n SER 73 N 0.98 0.96 -0.10 0.27 7.64 -1.26 -1.25 113.62 120.86 1whw n SER 73 Ca -0.00 -1.35 -0.21 0.00 1.01 0.00 0.00 58.87 58.32 1whw n SER 73 Cb 0.44 -0.01 -0.07 0.00 -1.01 0.00 0.00 64.21 63.57 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 -0.24 1.48 -0.96 -3.43 4.77 -1.26 -4.62 117.00 112.74 1whw n LEU 74 Ca 0.20 0.26 0.12 0.00 -0.03 0.00 0.00 56.01 56.56 1whw n LEU 74 Cb 0.26 -0.61 0.17 0.00 -2.33 0.00 0.00 43.42 40.91 1whw n LEU 74 CO 0.17 0.36 0.67 0.35 -1.33 0.00 0.00 177.39 177.61 1whw n THR 75 N -3.95 0.13 -1.98 -5.08 -2.24 -1.26 -4.94 114.28 94.96 1whw n THR 75 Ca -0.38 -0.54 -0.06 0.00 -2.27 0.00 0.00 64.05 60.79 1whw n THR 75 Cb 0.76 1.26 -0.01 0.00 -2.10 0.00 0.00 70.33 70.24 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 1.27 -2.04 -4.35 -0.78 4.01 -0.38 -4.89 118.16 111.00 1whw n LYS 76 Ca 0.16 0.34 -0.20 0.00 -0.51 0.00 0.00 58.31 58.10 1whw n LYS 76 Cb 0.58 -4.73 -0.13 0.00 -0.51 0.00 0.00 35.03 30.24 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.11 0.00 0.00 177.40 176.44 1whw s LYS 77 N -4.08 0.94 0.36 1.97 1.02 -1.25 -4.81 119.74 113.89 1whw s LYS 77 Ca 0.00 -0.79 -0.27 0.00 0.02 0.00 0.00 55.97 54.93 1whw s LYS 77 Cb 0.00 -0.96 -0.09 0.00 -0.52 0.00 0.00 37.83 36.26 1whw s LYS 77 CO 0.00 0.24 1.20 -1.25 -0.92 0.00 0.00 175.35 174.62 1whw s PRO 78 N -1.21 4.24 0.23 -1.68 0.04 -1.26 -2.60 135.00 132.77 1whw s PRO 78 Ca 0.01 1.96 0.23 0.00 0.04 0.00 0.00 61.00 63.24 1whw s PRO 78 Cb -0.08 -2.89 0.94 0.00 0.04 0.00 0.00 34.50 32.51 1whw s PRO 78 CO 0.01 -0.20 1.70 1.63 0.04 0.00 0.00 177.00 180.19 1whw n LYS 79 N 0.48 0.18 0.00 4.56 5.02 -1.26 -4.78 118.16 122.36 1whw n LYS 79 Ca 0.02 0.39 0.00 0.00 -2.02 0.00 0.00 58.31 56.70 1whw n LYS 79 Cb 0.45 -1.83 0.00 0.00 -0.02 0.00 0.00 35.03 33.62 1whw n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1whw n GLY 80 N 0.12 0.93 3.54 0.72 0.00 -1.26 -4.89 105.19 104.34 1whw n GLY 80 Ca 0.03 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.72 -0.68 0.19 1.61 -0.71 -1.26 -0.07 117.98 115.35 1whw s PHE 81 Ca 0.00 1.25 -0.23 0.00 -1.04 0.00 0.00 56.93 56.91 1whw s PHE 81 Cb 0.00 0.39 0.05 0.00 -1.21 0.00 0.00 43.02 42.25 1whw s PHE 81 CO 0.00 -0.57 0.69 0.00 -1.34 0.00 0.00 175.22 174.00 1whw s ALA 82 N -0.94 -1.48 -0.21 1.99 0.00 -0.86 -4.34 121.76 115.92 1whw s ALA 82 Ca -0.09 0.21 -0.01 0.00 0.00 0.00 0.00 51.96 52.07 1whw s ALA 82 Cb -0.01 0.82 0.01 0.00 0.00 0.00 0.00 23.12 23.95 1whw s ALA 82 CO 0.09 -0.88 -0.12 -0.06 0.00 0.00 0.00 175.76 174.78 1whw s PHE 83 N -3.73 2.91 -0.21 0.00 0.08 -0.85 -2.29 117.98 113.90 1whw s PHE 83 Ca 0.06 -1.46 -0.05 0.00 0.12 0.00 0.00 56.93 55.60 1whw s PHE 83 Cb -0.03 -2.00 -0.02 0.00 -0.57 0.00 0.00 43.02 40.40 1whw s PHE 83 CO -0.04 -0.72 0.00 0.08 -0.10 0.00 0.00 175.22 174.44 1whw s VAL 84 N 1.34 3.91 -0.07 -0.44 1.01 -0.91 -1.44 120.40 123.80 1whw s VAL 84 Ca 0.04 -0.32 0.01 0.00 0.00 0.00 0.00 61.98 61.70 1whw s VAL 84 Cb -0.14 -2.78 -0.03 0.00 0.00 0.00 0.00 36.38 33.43 1whw s VAL 84 CO -0.08 0.42 -0.08 -0.89 0.00 0.00 0.00 175.10 174.46 1whw s THR 85 N 1.12 3.58 0.13 3.92 2.01 0.20 -0.83 115.64 125.78 1whw s THR 85 Ca 0.03 -0.52 0.05 0.00 0.31 0.00 0.00 61.69 61.56 1whw s THR 85 Cb -0.14 -2.47 -0.04 0.00 0.01 0.00 0.00 72.50 69.86 1whw s THR 85 CO 0.01 0.59 0.04 -0.36 -0.69 0.00 0.00 174.62 174.21 1whw s PHE 86 N -0.65 3.01 -0.01 4.92 0.40 0.16 -0.07 117.98 125.74 1whw s PHE 86 Ca 0.10 -0.04 -0.23 0.00 -0.60 0.00 0.00 56.93 56.16 1whw s PHE 86 Cb -0.11 -1.50 -0.19 0.00 0.51 0.00 0.00 43.02 41.73 1whw s PHE 86 CO 0.02 0.50 1.21 0.52 0.70 0.00 0.00 175.22 178.17 1whw h MET 87 N 3.00 0.22 -6.20 0.44 2.86 -1.45 -3.22 114.93 110.58 1whw h MET 87 Ca -0.47 -0.15 -0.67 0.00 -2.06 0.00 0.00 59.70 56.34 1whw h MET 87 Cb 1.18 0.02 -0.16 0.00 0.06 0.00 0.00 31.60 32.71 1whw h MET 87 CO 0.61 0.76 -0.67 -0.06 1.06 0.00 0.00 176.91 178.61 1whw s PHE 88 N -3.85 2.98 -0.01 -0.22 0.40 -1.26 -4.75 117.98 111.27 1whw s PHE 88 Ca -0.15 0.03 -0.24 0.00 -0.60 0.00 0.00 56.93 55.96 1whw s PHE 88 Cb 0.03 -1.66 -0.19 0.00 0.51 0.00 0.00 43.02 41.72 1whw s PHE 88 CO 0.73 0.41 1.29 -1.00 0.70 0.00 0.00 175.22 177.35 1whw h PRO 89 N 4.59 0.09 -1.07 0.24 0.13 -1.87 -2.42 132.00 131.69 1whw h PRO 89 Ca -0.49 -0.05 0.30 0.00 -0.87 0.00 0.00 66.00 64.89 1whw h PRO 89 Cb 1.17 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.25 1whw h PRO 89 CO 0.55 0.56 0.75 1.05 -0.23 0.00 0.00 178.00 180.68 1whw h GLU 90 N -0.36 0.10 0.09 0.86 9.09 -1.96 -0.02 114.58 122.38 1whw h GLU 90 Ca 0.01 -0.01 -0.14 0.00 0.05 0.00 0.00 59.36 59.27 1whw h GLU 90 Cb 0.54 -0.02 0.01 0.00 -1.65 0.00 0.00 28.75 27.63 1whw h GLU 90 CO 0.01 0.06 -0.65 0.45 0.05 0.00 0.00 179.01 178.93 1whw h HIS 91 N 0.10 0.34 -0.57 2.06 3.86 -1.96 -3.25 115.15 115.73 1whw h HIS 91 Ca 0.53 -0.25 0.16 0.00 -1.16 0.00 0.00 60.37 59.66 1whw h HIS 91 Cb 1.93 -0.01 -0.02 0.00 1.06 0.00 0.00 27.41 30.36 1whw h HIS 91 CO -0.00 1.25 0.56 0.00 0.86 0.00 0.00 177.93 180.60 1whw h ALA 92 N 0.01 2.34 0.00 2.45 0.00 -0.51 -0.66 119.26 122.90 1whw h ALA 92 Ca -0.13 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 1whw h ALA 92 Cb 1.44 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.28 1whw h ALA 92 CO 0.08 -0.85 -0.01 0.28 0.00 0.00 0.00 179.25 178.74 1whw h VAL 93 N 0.00 1.64 -0.60 0.00 2.07 -1.45 -2.59 116.25 115.32 1whw h VAL 93 Ca 0.27 -1.91 0.12 0.00 0.82 0.00 0.00 66.70 66.00 1whw h VAL 93 Cb 1.39 2.94 -0.10 0.00 -1.52 0.00 0.00 31.29 34.00 1whw h VAL 93 CO -0.00 0.50 0.06 0.50 0.02 0.00 0.00 177.57 178.64 1whw h LYS 94 N -0.79 0.17 0.22 1.57 3.64 -1.16 -0.62 116.57 119.59 1whw h LYS 94 Ca -0.00 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1whw h LYS 94 Cb 0.82 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.61 1whw h LYS 94 CO 0.00 0.11 -0.10 0.00 -2.27 0.00 0.00 179.45 177.19 1whw h ALA 95 N 1.52 -0.29 -0.13 5.00 0.00 -1.56 -2.41 119.26 121.39 1whw h ALA 95 Ca 0.32 -0.15 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1whw h ALA 95 Cb 0.50 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1whw h ALA 95 CO -0.47 -0.55 0.36 -0.92 0.00 0.00 0.00 179.25 177.66 1whw h TYR 96 N -0.52 0.00 0.20 0.00 3.20 -0.98 0.86 116.97 119.73 1whw h TYR 96 Ca -0.03 0.00 -0.33 0.00 3.14 0.00 0.00 58.73 61.51 1whw h TYR 96 Cb 0.39 0.00 0.02 0.00 1.54 0.00 0.00 36.73 38.68 1whw h TYR 96 CO 0.00 0.00 -1.52 0.00 -1.64 0.00 0.00 178.16 175.00 1whw h ALA 97 N 1.41 0.02 0.00 1.82 0.00 -0.71 -3.26 119.26 118.54 1whw h ALA 97 Ca 0.06 -0.97 -0.01 0.00 0.00 0.00 0.00 54.91 53.98 1whw h ALA 97 Cb 0.77 0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.80 1whw h ALA 97 CO -0.00 0.89 -0.52 0.93 0.00 0.00 0.00 179.25 180.55 1whw h GLU 98 N 0.11 0.00 -0.73 0.00 4.39 -0.26 -3.40 114.58 114.69 1whw h GLU 98 Ca -0.26 0.00 0.07 0.00 0.34 0.00 0.00 59.36 59.52 1whw h GLU 98 Cb 2.10 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 30.65 1whw h GLU 98 CO 0.22 0.05 -0.57 0.28 -1.16 0.00 0.00 179.01 177.84 1whw h VAL 99 N -1.00 0.00 -0.49 3.13 2.07 0.37 -3.39 116.25 116.94 1whw h VAL 99 Ca -0.02 0.00 -0.68 0.00 0.82 0.00 0.00 66.70 66.82 1whw h VAL 99 Cb 0.52 0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 30.26 1whw h VAL 99 CO -0.01 0.00 1.43 -0.67 0.02 0.00 0.00 177.57 178.34 1whw n ASP 100 N -5.31 1.29 0.00 0.57 2.03 -1.23 0.83 116.55 114.72 1whw n ASP 100 Ca -0.00 0.45 0.00 0.00 0.52 0.00 0.00 54.79 55.76 1whw n ASP 100 Cb 0.30 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.63 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 6.93 1.02 3.96 0.27 0.00 -0.93 -4.93 105.19 111.52 1whw n GLY 101 Ca 0.50 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.30 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 -0.53 3.38 -0.10 1.61 -2.07 0.24 -4.91 119.66 117.30 1whw s GLN 102 Ca 0.00 -0.62 0.02 0.00 -1.82 0.00 0.00 55.36 52.94 1whw s GLN 102 Cb 0.00 -2.77 -0.02 0.00 -1.09 0.00 0.00 33.01 29.13 1whw s GLN 102 CO 0.00 0.22 -0.15 0.08 -1.32 0.00 0.00 175.29 174.12 1whw s VAL 103 N -2.17 2.89 -0.21 3.63 1.01 -1.26 -0.23 120.40 124.05 1whw s VAL 103 Ca 0.39 -0.75 -0.03 0.00 0.00 0.00 0.00 61.98 61.59 1whw s VAL 103 Cb -0.09 -2.17 0.07 0.00 0.00 0.00 0.00 36.38 34.19 1whw s VAL 103 CO 0.33 0.55 0.06 0.12 0.00 0.00 0.00 175.10 176.15 1whw s PHE 104 N -0.03 0.95 -1.14 5.22 5.36 -0.67 -4.81 117.98 122.86 1whw s PHE 104 Ca -0.04 -0.90 -0.03 0.00 -0.96 0.00 0.00 56.93 54.99 1whw s PHE 104 Cb -0.14 -1.06 0.00 0.00 -0.34 0.00 0.00 43.02 41.48 1whw s PHE 104 CO 0.04 -0.65 0.45 1.04 -1.46 0.00 0.00 175.22 174.64 1whw n GLN 105 N 5.07 -3.64 -1.99 10.12 1.13 -1.26 -2.45 117.38 124.36 1whw n GLN 105 Ca -0.08 0.67 -0.06 0.00 -1.94 0.00 0.00 57.00 55.60 1whw n GLN 105 Cb 0.46 -5.03 -0.01 0.00 0.11 0.00 0.00 30.24 25.78 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 -1.33 0.22 2.75 1.08 0.00 -1.26 -4.93 105.19 101.72 1whw n GLY 106 Ca -0.08 -0.66 -0.26 0.00 0.00 0.00 0.00 46.02 45.02 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 -4.07 0.66 -0.12 1.61 1.81 -1.02 -5.06 118.95 112.76 1whw s ARG 107 Ca 0.00 -0.28 -0.29 0.00 -1.72 0.00 0.00 55.73 53.44 1whw s ARG 107 Cb 0.00 -1.81 -0.05 0.00 -0.45 0.00 0.00 34.95 32.64 1whw s ARG 107 CO 0.00 -0.55 1.80 -1.64 -0.68 0.00 0.00 175.30 174.23 1whw s MET 108 N 1.89 3.86 -0.23 3.54 -1.94 -1.26 -1.67 119.30 123.49 1whw s MET 108 Ca 0.01 2.05 -0.22 0.00 -1.71 0.00 0.00 55.69 55.82 1whw s MET 108 Cb -0.16 -4.11 -0.02 0.00 2.01 0.00 0.00 34.83 32.56 1whw s MET 108 CO -0.07 -1.24 0.70 -0.51 -0.01 0.00 0.00 175.02 173.89 1whw s LEU 109 N 5.25 4.10 -0.34 -0.03 1.43 0.68 -4.62 118.68 125.16 1whw s LEU 109 Ca 0.80 0.87 -0.10 0.00 -1.03 0.00 0.00 54.13 54.67 1whw s LEU 109 Cb -0.32 -2.99 0.01 0.00 0.03 0.00 0.00 46.19 42.92 1whw s LEU 109 CO 0.33 -0.38 0.18 -1.00 0.23 0.00 0.00 176.35 175.71 1whw s HIS 110 N 2.39 3.21 -0.15 0.29 3.76 -1.16 -2.18 115.29 121.44 1whw s HIS 110 Ca 0.30 -0.73 -0.05 0.00 -0.15 0.00 0.00 55.06 54.44 1whw s HIS 110 Cb -0.16 -2.40 -0.03 0.00 1.11 0.00 0.00 32.58 31.09 1whw s HIS 110 CO 0.09 -0.54 0.02 0.08 -0.85 0.00 0.00 174.74 173.54 1whw s VAL 111 N 1.59 4.42 0.01 -0.90 1.01 -1.26 -2.98 120.40 122.30 1whw s VAL 111 Ca 0.04 -0.17 0.03 0.00 0.00 0.00 0.00 61.98 61.87 1whw s VAL 111 Cb -0.18 -2.95 -0.01 0.00 0.00 0.00 0.00 36.38 33.24 1whw s VAL 111 CO 0.07 0.51 -0.10 -0.76 0.00 0.00 0.00 175.10 174.81 1whw s LEU 112 N 0.05 2.10 0.07 3.92 1.43 -1.02 -4.79 118.68 120.45 1whw s LEU 112 Ca 0.03 -0.31 -0.31 0.00 -1.03 0.00 0.00 54.13 52.52 1whw s LEU 112 Cb -0.13 -0.45 -0.07 0.00 0.03 0.00 0.00 46.19 45.58 1whw s LEU 112 CO 0.02 0.03 1.39 -2.16 0.23 0.00 0.00 176.35 175.86 1whw s PRO 113 N -0.70 4.31 0.01 1.29 0.04 -1.26 -2.89 135.00 135.80 1whw s PRO 113 Ca 0.01 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.11 1whw s PRO 113 Cb -0.06 -3.37 -0.01 0.00 0.04 0.00 0.00 34.50 31.10 1whw s PRO 113 CO 0.00 -0.48 -0.11 0.45 0.04 0.00 0.00 177.00 176.90 1whw s SER 114 N 1.40 1.29 0.35 6.66 0.15 -1.26 -4.97 113.70 117.33 1whw s SER 114 Ca 0.64 -0.28 -0.00 0.00 0.70 0.00 0.00 55.95 57.01 1whw s SER 114 Cb -0.35 -0.11 -0.00 0.00 -1.71 0.00 0.00 66.02 63.85 1whw s SER 114 CO 0.29 0.08 0.46 0.42 1.20 0.00 0.00 173.24 175.68 1whw s THR 115 N -0.48 0.00 -0.24 6.45 -4.23 -1.26 -4.67 115.64 111.21 1whw s THR 115 Ca 0.02 -1.66 -0.25 0.00 -1.18 0.00 0.00 61.69 58.62 1whw s THR 115 Cb -0.05 -2.65 -0.00 0.00 1.34 0.00 0.00 72.50 71.13 1whw s THR 115 CO 0.00 0.00 0.86 -0.63 -0.54 0.00 0.00 174.62 174.31 1whw s ILE 116 N -3.01 4.81 -0.28 2.99 1.09 -1.26 -4.97 121.20 120.57 1whw s ILE 116 Ca 0.32 1.64 -0.29 0.00 -1.10 0.00 0.00 60.65 61.23 1whw s ILE 116 Cb -0.00 -4.15 -0.06 0.00 -1.06 0.00 0.00 42.46 37.19 1whw s ILE 116 CO 0.22 -0.09 2.26 1.17 -0.10 0.00 0.00 174.94 178.40 1whw n LYS 117 N 6.04 1.70 -4.26 2.79 4.81 -1.26 -4.94 118.16 123.03 1whw n LYS 117 Ca 0.07 0.42 -0.33 0.00 -0.87 0.00 0.00 58.31 57.59 1whw n LYS 117 Cb 0.47 -3.15 -0.16 0.00 0.02 0.00 0.00 35.03 32.21 1whw n LYS 117 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 1whw s LYS 118 N 6.65 3.10 -0.54 1.64 -0.14 -1.26 -5.07 119.74 124.12 1whw s LYS 118 Ca 1.02 -0.79 0.03 0.00 -1.36 0.00 0.00 55.97 54.87 1whw s LYS 118 Cb -0.39 -2.63 0.14 0.00 -1.68 0.00 0.00 37.83 33.27 1whw s LYS 118 CO 0.36 -0.13 0.30 -1.21 -0.76 0.00 0.00 175.35 173.90 1whw s GLU 119 N 1.15 2.09 -0.11 1.68 2.02 -1.26 -5.05 118.70 119.21 1whw s GLU 119 Ca 0.01 -2.62 -0.30 0.00 0.02 0.00 0.00 54.97 52.08 1whw s GLU 119 Cb -0.14 -3.40 0.10 0.00 0.10 0.00 0.00 34.13 30.80 1whw s GLU 119 CO -0.07 -1.12 0.87 0.00 0.02 0.00 0.00 175.26 174.96 1whw s ALA 120 N -0.27 -1.87 -0.11 5.21 0.00 -1.26 -5.03 121.76 118.43 1whw s ALA 120 Ca 0.17 1.47 -0.01 0.00 0.00 0.00 0.00 51.96 53.59 1whw s ALA 120 Cb -0.25 -0.42 0.02 0.00 0.00 0.00 0.00 23.12 22.47 1whw s ALA 120 CO -0.01 -0.34 2.30 0.45 0.00 0.00 0.00 175.76 178.17 1whw n SER 121 N 0.77 5.69 -4.47 0.00 2.88 -1.26 -4.81 113.62 112.43 1whw n SER 121 Ca -0.14 -2.64 -0.43 0.00 -1.33 0.00 0.00 58.87 54.33 1whw n SER 121 Cb 0.58 -1.16 -0.03 0.00 -0.75 0.00 0.00 64.21 62.85 1whw n SER 121 CO 0.00 0.00 0.00 -1.58 -1.23 0.00 0.00 175.04 172.23 1whw s GLN 122 N -0.42 3.53 -0.20 -1.46 2.00 -1.26 -4.94 119.66 116.92 1whw s GLN 122 Ca 0.22 -1.53 -0.04 0.00 -2.00 0.00 0.00 55.36 52.01 1whw s GLN 122 Cb 0.14 -4.90 0.10 0.00 0.80 0.00 0.00 33.01 29.14 1whw s GLN 122 CO -0.02 -1.85 0.26 -1.12 -0.50 0.00 0.00 175.29 172.06 1whw s SER 123 N 3.86 0.94 -0.87 6.67 0.01 -1.26 -5.09 113.70 117.95 1whw s SER 123 Ca 0.33 0.04 -0.06 0.00 1.31 0.00 0.00 55.95 57.57 1whw s SER 123 Cb -0.06 0.59 0.22 0.00 0.21 0.00 0.00 66.02 66.99 1whw s SER 123 CO -0.07 -0.30 0.77 -0.83 0.41 0.00 0.00 173.24 173.22 1whw s GLY 124 N 2.39 2.90 0.43 3.44 0.00 -1.26 -5.06 107.32 110.15 1whw s GLY 124 Ca 0.07 -3.61 -0.24 0.00 0.00 0.00 0.00 44.72 40.94 1whw s GLY 124 CO -0.12 1.22 1.18 2.56 0.00 0.00 0.00 173.10 177.93 1whw s PRO 125 N -0.74 3.91 0.13 2.90 0.04 -1.26 -5.04 135.00 134.93 1whw s PRO 125 Ca 0.24 1.84 -0.24 0.00 0.04 0.00 0.00 61.00 62.87 1whw s PRO 125 Cb -0.11 -2.56 0.07 0.00 0.04 0.00 0.00 34.50 31.94 1whw s PRO 125 CO -0.09 -0.44 0.69 -1.54 0.04 0.00 0.00 177.00 175.66 1whw s SER 126 N -1.21 -0.48 -0.48 6.66 1.04 -1.26 -5.13 113.70 112.86 1whw s SER 126 Ca 0.60 -0.07 -0.10 0.00 0.48 0.00 0.00 55.95 56.86 1whw s SER 126 Cb -0.30 0.56 0.12 0.00 0.10 0.00 0.00 66.02 66.49 1whw s SER 126 CO 0.38 -0.92 0.36 -0.44 0.98 0.00 0.00 173.24 173.59 1whw s SER 127 N -2.71 5.74 0.00 7.02 0.01 -1.26 -5.35 113.70 117.15 1whw s SER 127 Ca 0.03 -1.89 0.00 0.00 1.31 0.00 0.00 55.95 55.40 1whw s SER 127 Cb -0.01 -2.03 0.00 0.00 0.21 0.00 0.00 66.02 64.19 1whw s SER 127 CO -0.10 -0.70 0.00 0.61 0.41 0.00 0.00 173.24 173.46