#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 2.88 -4.91 1.61 7.64 -1.26 -4.94 113.62 114.64 1whw n SER 31 Ca 0.00 0.80 -0.27 0.00 1.01 0.00 0.00 58.87 60.40 1whw n SER 31 Cb 0.00 -1.31 0.05 0.00 -1.01 0.00 0.00 64.21 61.94 1whw n SER 31 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1whw s SER 32 N 5.12 5.26 -0.41 6.43 1.04 -1.26 -4.65 113.70 125.24 1whw s SER 32 Ca 0.99 0.73 -0.22 0.00 0.48 0.00 0.00 55.95 57.93 1whw s SER 32 Cb -0.79 -1.55 0.03 0.00 0.10 0.00 0.00 66.02 63.81 1whw s SER 32 CO 0.53 -1.34 0.54 0.61 0.98 0.00 0.00 173.24 174.57 1whw n GLY 33 N -2.82 -1.02 3.14 7.32 0.00 -1.26 -4.95 105.19 105.59 1whw n GLY 33 Ca 0.06 1.11 -0.38 0.00 0.00 0.00 0.00 46.02 46.81 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 -2.08 5.43 0.29 1.61 0.01 -1.26 -5.07 113.70 112.62 1whw s SER 34 Ca 0.26 -2.45 0.11 0.00 1.31 0.00 0.00 55.95 55.18 1whw s SER 34 Cb -0.05 -1.90 -0.05 0.00 0.21 0.00 0.00 66.02 64.23 1whw s SER 34 CO 0.77 -0.49 -0.12 -0.44 0.41 0.00 0.00 173.24 173.37 1whw s SER 35 N 1.45 3.90 0.00 2.44 0.01 -1.26 -4.97 113.70 115.26 1whw s SER 35 Ca 0.13 -0.95 0.00 0.00 1.31 0.00 0.00 55.95 56.44 1whw s SER 35 Cb -0.21 -0.46 0.00 0.00 0.21 0.00 0.00 66.02 65.56 1whw s SER 35 CO -0.04 -0.02 0.00 0.61 0.41 0.00 0.00 173.24 174.21 1whw n GLY 36 N -0.74 -0.54 3.45 3.44 0.00 -1.26 -5.12 105.19 104.42 1whw n GLY 36 Ca -0.05 0.20 -0.34 0.00 0.00 0.00 0.00 46.02 45.82 1whw n GLY 36 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whw s SER 37 N 0.00 4.68 -0.58 1.61 1.04 -1.26 -4.85 113.70 114.33 1whw s SER 37 Ca 0.00 -0.20 0.01 0.00 0.48 0.00 0.00 55.95 56.24 1whw s SER 37 Cb 0.00 -1.78 0.43 0.00 0.10 0.00 0.00 66.02 64.77 1whw s SER 37 CO 0.00 0.11 1.70 0.61 0.98 0.00 0.00 173.24 176.65 1whw n GLY 38 N 3.91 5.95 3.73 7.32 0.00 -1.26 -4.91 105.19 119.93 1whw n GLY 38 Ca -0.17 -2.50 -0.41 0.00 0.00 0.00 0.00 46.02 42.94 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 -3.79 4.68 0.03 1.61 3.52 -1.26 -2.48 118.95 121.26 1whw s ARG 39 Ca 0.56 1.51 0.03 0.00 -0.13 0.00 0.00 55.73 57.71 1whw s ARG 39 Cb 0.46 -3.35 -0.02 0.00 -1.56 0.00 0.00 34.95 30.48 1whw s ARG 39 CO -0.11 0.20 -0.10 -0.51 -0.81 0.00 0.00 175.30 173.97 1whw s LEU 40 N -0.14 2.15 -0.12 -0.88 1.43 -0.48 -4.24 118.68 116.39 1whw s LEU 40 Ca 0.47 -0.38 -0.15 0.00 -1.03 0.00 0.00 54.13 53.04 1whw s LEU 40 Cb -0.25 -0.37 -0.05 0.00 0.03 0.00 0.00 46.19 45.56 1whw s LEU 40 CO 0.31 -0.03 0.37 0.12 0.23 0.00 0.00 176.35 177.35 1whw s PHE 41 N -0.80 3.52 0.04 0.29 5.36 -1.05 -2.58 117.98 122.75 1whw s PHE 41 Ca -0.02 0.74 0.03 0.00 -0.96 0.00 0.00 56.93 56.73 1whw s PHE 41 Cb -0.07 -2.40 -0.02 0.00 -0.34 0.00 0.00 43.02 40.19 1whw s PHE 41 CO 0.01 0.28 -0.10 0.08 -1.46 0.00 0.00 175.22 174.02 1whw s VAL 42 N 0.29 0.79 0.36 3.12 1.01 -1.06 -1.87 120.40 123.04 1whw s VAL 42 Ca 0.21 -0.96 -0.03 0.00 0.00 0.00 0.00 61.98 61.20 1whw s VAL 42 Cb -0.14 -0.76 0.01 0.00 0.00 0.00 0.00 36.38 35.48 1whw s VAL 42 CO 0.07 -0.16 0.51 0.00 0.00 0.00 0.00 175.10 175.52 1whw s ARG 43 N -1.25 2.01 -0.85 2.72 1.70 -1.02 -1.72 118.95 120.54 1whw s ARG 43 Ca -0.03 -1.79 -0.01 0.00 -0.47 0.00 0.00 55.73 53.43 1whw s ARG 43 Cb -0.08 0.46 -0.01 0.00 -0.57 0.00 0.00 34.95 34.75 1whw s ARG 43 CO 0.01 -0.84 0.72 -1.71 -1.08 0.00 0.00 175.30 172.39 1whw n ASN 44 N -1.56 -2.99 -4.56 -2.89 5.15 -0.57 -3.23 115.26 104.61 1whw n ASN 44 Ca 0.00 -0.47 -0.39 0.00 -0.60 0.00 0.00 54.58 53.12 1whw n ASN 44 Cb 0.61 -3.92 -0.11 0.00 -0.53 0.00 0.00 39.78 35.83 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 -5.08 4.23 -0.01 1.20 2.01 -1.26 -4.47 118.68 115.31 1whw s LEU 45 Ca 0.10 -0.18 -0.36 0.00 0.01 0.00 0.00 54.13 53.70 1whw s LEU 45 Cb -0.01 -2.14 -0.15 0.00 0.01 0.00 0.00 46.19 43.90 1whw s LEU 45 CO 0.54 -0.13 1.59 -0.24 1.01 0.00 0.00 176.35 179.11 1whw n SER 46 N 5.09 2.51 0.04 2.29 2.88 -1.26 -4.64 113.62 120.54 1whw n SER 46 Ca -0.13 1.07 0.19 0.00 -1.33 0.00 0.00 58.87 58.67 1whw n SER 46 Cb 0.51 -1.27 0.71 0.00 -0.75 0.00 0.00 64.21 63.40 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 6.34 0.00 0.00 0.66 0.05 -1.96 0.29 116.97 122.35 1whw h TYR 47 Ca -0.47 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.31 1whw h TYR 47 Cb 1.30 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.04 1whw h TYR 47 CO 0.69 0.00 0.00 1.79 -1.05 0.00 0.00 178.16 179.59 1whw h THR 48 N 0.00 0.00 -3.78 -2.88 1.35 -1.98 -3.43 112.91 102.19 1whw h THR 48 Ca 0.22 -0.18 -0.49 0.00 -0.55 0.00 0.00 66.41 65.41 1whw h THR 48 Cb 0.91 1.00 -0.00 0.00 -1.73 0.00 0.00 68.15 68.32 1whw h THR 48 CO -0.00 0.00 0.15 -0.44 -0.25 0.00 0.00 175.52 174.98 1whw s SER 49 N -4.84 6.63 0.30 5.36 0.01 0.10 -5.09 113.70 116.17 1whw s SER 49 Ca -0.01 1.25 0.10 0.00 1.31 0.00 0.00 55.95 58.60 1whw s SER 49 Cb 0.10 -2.37 -0.06 0.00 0.21 0.00 0.00 66.02 63.90 1whw s SER 49 CO 0.39 -0.36 -0.12 -0.55 0.41 0.00 0.00 173.24 173.01 1whw s SER 50 N -2.82 3.42 0.48 2.44 0.15 -1.26 -4.97 113.70 111.14 1whw s SER 50 Ca 0.53 -1.13 0.30 0.00 0.70 0.00 0.00 55.95 56.35 1whw s SER 50 Cb -0.10 -0.29 1.39 0.00 -1.71 0.00 0.00 66.02 65.31 1whw s SER 50 CO 0.26 -0.15 1.75 -0.08 1.20 0.00 0.00 173.24 176.22 1whw h GLU 51 N 2.19 0.15 0.82 5.44 4.81 -1.98 -0.97 114.58 125.03 1whw h GLU 51 Ca -0.41 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 58.77 1whw h GLU 51 Cb 1.25 -0.03 0.01 0.00 0.63 0.00 0.00 28.75 30.60 1whw h GLU 51 CO 0.66 0.10 -0.39 1.49 -0.73 0.00 0.00 179.01 180.13 1whw h GLU 52 N 0.15 -1.06 -0.82 1.92 4.81 -2.00 -2.49 114.58 115.08 1whw h GLU 52 Ca 0.64 0.07 0.18 0.00 -0.13 0.00 0.00 59.36 60.12 1whw h GLU 52 Cb 2.15 0.24 -0.15 0.00 0.63 0.00 0.00 28.75 31.62 1whw h GLU 52 CO -0.17 -0.71 -0.14 -0.44 -0.73 0.00 0.00 179.01 176.82 1whw h ASP 53 N -1.30 -0.65 0.30 1.04 5.19 -1.58 -1.67 116.42 117.75 1whw h ASP 53 Ca -0.11 0.24 -0.01 0.00 -0.62 0.00 0.00 57.03 56.53 1whw h ASP 53 Cb 0.85 0.47 -0.02 0.00 0.18 0.00 0.00 39.33 40.81 1whw h ASP 53 CO 0.19 -0.26 -0.32 -0.07 -3.12 0.00 0.00 179.24 175.66 1whw h LEU 54 N 0.02 -0.89 -0.83 1.55 3.38 -1.46 -0.26 115.31 116.83 1whw h LEU 54 Ca 0.42 0.07 0.12 0.00 0.09 0.00 0.00 57.88 58.58 1whw h LEU 54 Cb 0.69 0.29 -0.13 0.00 0.09 0.00 0.00 40.66 41.60 1whw h LEU 54 CO -0.81 -0.41 -0.33 -0.62 0.09 0.00 0.00 178.44 176.35 1whw n GLU 55 N -4.31 -0.21 0.36 1.13 1.02 -0.67 -0.35 120.64 117.61 1whw n GLU 55 Ca -0.07 1.27 -0.18 0.00 -0.02 0.00 0.00 57.16 58.16 1whw n GLU 55 Cb 0.29 -1.89 -0.09 0.00 -0.02 0.00 0.00 31.44 29.73 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 -0.89 -0.34 3.49 1.57 -1.20 0.57 116.57 119.78 1whw h LYS 56 Ca 0.28 0.06 0.03 0.00 -1.87 0.00 0.00 60.65 59.15 1whw h LYS 56 Cb 0.48 0.20 -0.04 0.00 0.08 0.00 0.00 32.23 32.96 1whw h LYS 56 CO -0.82 -0.59 -0.20 -0.11 -0.57 0.00 0.00 179.45 177.16 1whw n LEU 57 N -5.49 -0.36 0.29 2.94 7.94 0.52 -0.31 117.00 122.53 1whw n LEU 57 Ca -0.13 1.18 -0.14 0.00 -1.11 0.00 0.00 56.01 55.80 1whw n LEU 57 Cb 0.38 -0.36 -0.07 0.00 0.53 0.00 0.00 43.42 43.89 1whw n LEU 57 CO 0.37 -0.78 0.44 -0.26 -1.11 0.00 0.00 177.39 176.06 1whw h PHE 58 N 0.00 -0.72 -1.13 1.96 0.04 -1.35 -3.04 116.94 112.71 1whw h PHE 58 Ca 0.05 -0.02 0.38 0.00 2.80 0.00 0.00 57.97 61.19 1whw h PHE 58 Cb 0.14 0.24 -0.10 0.00 2.20 0.00 0.00 35.95 38.42 1whw h PHE 58 CO -0.89 -0.39 0.73 0.45 -0.60 0.00 0.00 178.31 177.62 1whw n SER 59 N -5.32 0.15 -0.19 2.17 2.88 0.20 0.11 113.62 113.62 1whw n SER 59 Ca -0.11 1.06 -0.01 0.00 -1.33 0.00 0.00 58.87 58.48 1whw n SER 59 Cb 0.34 -0.52 0.06 0.00 -0.75 0.00 0.00 64.21 63.34 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 1.20 0.44 -0.87 -1.46 0.00 -0.54 0.20 119.26 118.23 1whw h ALA 60 Ca 0.70 0.21 -0.01 0.00 0.00 0.00 0.00 54.91 55.80 1whw h ALA 60 Cb 2.30 0.39 -0.04 0.00 0.00 0.00 0.00 17.79 20.44 1whw h ALA 60 CO -0.33 -0.42 0.49 1.88 0.00 0.00 0.00 179.25 180.87 1whw h TYR 61 N 0.04 1.18 -2.24 0.00 -1.99 0.61 -3.47 116.97 111.10 1whw h TYR 61 Ca 0.28 -0.02 0.30 0.00 2.00 0.00 0.00 58.73 61.29 1whw h TYR 61 Cb 0.44 -0.38 -0.06 0.00 2.00 0.00 0.00 36.73 38.73 1whw h TYR 61 CO -0.43 0.81 0.82 0.20 -0.00 0.00 0.00 178.16 179.56 1whw s GLY 62 N -3.27 -0.06 0.06 3.88 0.00 0.06 -5.04 107.32 102.95 1whw s GLY 62 Ca -0.12 -0.07 -0.31 0.00 0.00 0.00 0.00 44.72 44.22 1whw s GLY 62 CO 0.82 4.83 1.40 2.56 0.00 0.00 0.00 173.10 182.71 1whw s PRO 63 N -2.05 4.30 0.61 2.90 0.04 -1.26 -4.03 135.00 135.51 1whw s PRO 63 Ca 0.28 2.03 -0.06 0.00 0.04 0.00 0.00 61.00 63.29 1whw s PRO 63 Cb -0.01 -3.42 0.02 0.00 0.04 0.00 0.00 34.50 31.12 1whw s PRO 63 CO 0.01 -0.51 0.91 -0.51 0.04 0.00 0.00 177.00 176.94 1whw s LEU 64 N 1.79 3.17 -0.03 -3.56 1.43 -1.26 -1.67 118.68 118.55 1whw s LEU 64 Ca 0.65 0.66 -0.00 0.00 -1.03 0.00 0.00 54.13 54.40 1whw s LEU 64 Cb -0.34 -3.46 -0.02 0.00 0.03 0.00 0.00 46.19 42.40 1whw s LEU 64 CO 0.29 -1.14 -0.03 -1.54 0.23 0.00 0.00 176.35 174.15 1whw n SER 65 N -2.63 2.89 -3.61 2.29 3.41 0.11 -4.38 113.62 111.71 1whw n SER 65 Ca 0.05 -0.00 -0.16 0.00 -0.26 0.00 0.00 58.87 58.50 1whw n SER 65 Cb 0.58 -0.05 -0.07 0.00 -0.26 0.00 0.00 64.21 64.40 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 -2.05 0.87 0.06 4.33 2.12 -0.74 -5.01 118.70 118.28 1whw s GLU 66 Ca -0.04 0.44 0.06 0.00 0.36 0.00 0.00 54.97 55.80 1whw s GLU 66 Cb 0.01 0.41 -0.03 0.00 0.26 0.00 0.00 34.13 34.79 1whw s GLU 66 CO 0.06 -0.21 -0.17 -1.17 -0.54 0.00 0.00 175.26 173.23 1whw s LEU 67 N -0.59 2.21 -0.26 2.70 2.96 -1.26 -0.44 118.68 124.00 1whw s LEU 67 Ca -0.07 -0.55 -0.01 0.00 -0.22 0.00 0.00 54.13 53.28 1whw s LEU 67 Cb -0.03 -0.73 0.08 0.00 0.50 0.00 0.00 46.19 46.02 1whw s LEU 67 CO 0.05 0.05 0.06 -2.28 -1.32 0.00 0.00 176.35 172.91 1whw s HIS 68 N -0.98 1.51 -0.49 5.38 5.65 -0.21 -4.99 115.29 121.16 1whw s HIS 68 Ca 0.03 -1.41 0.01 0.00 0.25 0.00 0.00 55.06 53.94 1whw s HIS 68 Cb -0.09 -1.44 0.13 0.00 -1.18 0.00 0.00 32.58 30.00 1whw s HIS 68 CO 0.02 -0.77 0.25 -0.47 -0.65 0.00 0.00 174.74 173.12 1whw s TYR 69 N 1.69 3.41 0.33 3.88 5.04 -1.26 -1.91 117.35 128.53 1whw s TYR 69 Ca 0.04 -2.93 -0.28 0.00 -2.44 0.00 0.00 57.07 51.46 1whw s TYR 69 Cb -0.17 -2.99 -0.10 0.00 0.35 0.00 0.00 41.96 39.05 1whw s TYR 69 CO -0.18 -0.84 1.22 -1.25 -1.34 0.00 0.00 175.55 173.16 1whw s PRO 70 N 0.19 4.39 -0.03 4.97 0.04 -1.26 -5.05 135.00 138.26 1whw s PRO 70 Ca 0.15 2.03 -0.00 0.00 0.04 0.00 0.00 61.00 63.21 1whw s PRO 70 Cb -0.23 -3.04 0.03 0.00 0.04 0.00 0.00 34.50 31.30 1whw s PRO 70 CO -0.03 -0.09 0.02 0.42 0.04 0.00 0.00 177.00 177.36 1whw s ILE 71 N -1.19 0.06 0.18 0.56 -1.09 -1.26 -4.16 121.20 114.30 1whw s ILE 71 Ca 0.49 0.20 -0.32 0.00 -2.23 0.00 0.00 60.65 58.79 1whw s ILE 71 Cb -0.36 -0.21 -0.12 0.00 -1.58 0.00 0.00 42.46 40.19 1whw s ILE 71 CO 0.47 0.14 1.75 0.47 -1.23 0.00 0.00 174.94 176.54 1whw n ASP 72 N 4.47 3.95 0.00 3.58 8.00 -0.84 -4.83 116.55 130.88 1whw n ASP 72 Ca -0.21 1.04 0.10 0.00 0.71 0.00 0.00 54.79 56.43 1whw n ASP 72 Cb 0.50 -1.56 0.57 0.00 -0.02 0.00 0.00 41.12 40.62 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 4.43 0.00 -0.07 -2.24 7.64 -1.26 -0.02 113.62 122.10 1whw n SER 73 Ca 0.17 -1.05 -0.13 0.00 1.01 0.00 0.00 58.87 58.87 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 -0.87 1.64 0.04 -3.43 4.77 -1.26 -4.66 117.00 113.23 1whw n LEU 74 Ca 0.14 0.27 0.12 0.00 -0.03 0.00 0.00 56.01 56.52 1whw n LEU 74 Cb 0.07 -0.63 0.15 0.00 -2.33 0.00 0.00 43.42 40.68 1whw n LEU 74 CO 0.11 -0.08 0.29 0.35 -1.33 0.00 0.00 177.39 176.73 1whw n THR 75 N -4.12 0.22 -2.27 -5.08 -2.24 -1.24 -4.95 114.28 94.60 1whw n THR 75 Ca -0.22 -0.19 -0.16 0.00 -2.27 0.00 0.00 64.05 61.20 1whw n THR 75 Cb 0.55 0.06 -0.01 0.00 -2.10 0.00 0.00 70.33 68.82 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 -1.92 -1.27 -4.00 -0.78 4.76 0.98 -5.00 118.16 110.93 1whw n LYS 76 Ca 0.03 0.79 -0.11 0.00 -2.87 0.00 0.00 58.31 56.15 1whw n LYS 76 Cb 0.41 -5.17 -0.12 0.00 -1.84 0.00 0.00 35.03 28.31 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 -4.74 0.33 0.24 1.97 1.02 -1.24 -4.83 119.74 112.50 1whw s LYS 77 Ca 0.00 -0.53 -0.30 0.00 0.02 0.00 0.00 55.97 55.16 1whw s LYS 77 Cb 0.00 -0.05 -0.09 0.00 -0.52 0.00 0.00 37.83 37.17 1whw s LYS 77 CO 0.00 -0.01 1.27 -1.25 -0.92 0.00 0.00 175.35 174.45 1whw s PRO 78 N -1.20 4.42 0.40 -1.68 0.04 -1.26 -1.98 135.00 133.75 1whw s PRO 78 Ca -0.11 2.05 0.13 0.00 0.04 0.00 0.00 61.00 63.11 1whw s PRO 78 Cb -0.08 -3.16 0.83 0.00 0.04 0.00 0.00 34.50 32.12 1whw s PRO 78 CO -0.00 -0.17 1.89 0.87 0.04 0.00 0.00 177.00 179.63 1whw h LYS 79 N 4.66 0.01 0.00 4.56 1.57 -1.94 -3.45 116.57 121.97 1whw h LYS 79 Ca -0.46 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1whw h LYS 79 Cb 1.22 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1whw h LYS 79 CO 0.73 0.30 0.00 0.41 -0.57 0.00 0.00 179.45 180.32 1whw n GLY 80 N -0.69 0.74 3.57 3.86 0.00 -1.26 -4.93 105.19 106.47 1whw n GLY 80 Ca -0.02 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.53 -0.59 0.06 1.61 -0.71 -1.26 -1.51 117.98 115.04 1whw s PHE 81 Ca 0.00 1.15 -0.26 0.00 -1.04 0.00 0.00 56.93 56.78 1whw s PHE 81 Cb 0.00 0.39 0.08 0.00 -1.21 0.00 0.00 43.02 42.28 1whw s PHE 81 CO 0.00 -0.46 0.72 0.00 -1.34 0.00 0.00 175.22 174.13 1whw s ALA 82 N -0.74 -1.71 -0.24 1.99 0.00 -0.70 -4.23 121.76 116.13 1whw s ALA 82 Ca -0.05 0.85 -0.04 0.00 0.00 0.00 0.00 51.96 52.71 1whw s ALA 82 Cb -0.02 0.50 -0.00 0.00 0.00 0.00 0.00 23.12 23.60 1whw s ALA 82 CO 0.05 -0.65 -0.01 -0.06 0.00 0.00 0.00 175.76 175.09 1whw s PHE 83 N -2.95 3.02 -0.18 0.00 0.08 -0.80 -2.57 117.98 114.57 1whw s PHE 83 Ca -0.00 -0.97 -0.07 0.00 0.12 0.00 0.00 56.93 56.01 1whw s PHE 83 Cb -0.01 -2.14 -0.04 0.00 -0.57 0.00 0.00 43.02 40.27 1whw s PHE 83 CO -0.07 -0.56 0.05 0.08 -0.10 0.00 0.00 175.22 174.63 1whw s VAL 84 N 1.48 4.68 -0.29 -0.44 1.01 -1.06 -1.05 120.40 124.73 1whw s VAL 84 Ca 0.05 -0.07 0.01 0.00 0.00 0.00 0.00 61.98 61.96 1whw s VAL 84 Cb -0.15 -3.11 0.06 0.00 0.00 0.00 0.00 36.38 33.18 1whw s VAL 84 CO -0.02 0.46 -0.04 -0.89 0.00 0.00 0.00 175.10 174.61 1whw s THR 85 N 0.43 2.59 0.41 3.92 2.01 0.42 -1.39 115.64 124.03 1whw s THR 85 Ca 0.02 -1.58 -0.20 0.00 0.31 0.00 0.00 61.69 60.24 1whw s THR 85 Cb -0.13 -2.54 -0.11 0.00 0.01 0.00 0.00 72.50 69.74 1whw s THR 85 CO 0.01 -0.12 0.92 -0.36 -0.69 0.00 0.00 174.62 174.38 1whw s PHE 86 N 1.16 3.33 0.06 4.92 0.40 -1.04 0.09 117.98 126.91 1whw s PHE 86 Ca -0.06 1.57 -0.22 0.00 -0.60 0.00 0.00 56.93 57.62 1whw s PHE 86 Cb -0.20 -2.81 -0.14 0.00 0.51 0.00 0.00 43.02 40.38 1whw s PHE 86 CO -0.03 -0.07 1.55 0.52 0.70 0.00 0.00 175.22 177.88 1whw h MET 87 N 2.01 0.14 -6.46 0.44 2.86 -1.52 -3.38 114.93 109.01 1whw h MET 87 Ca -0.49 -0.03 -0.66 0.00 -2.06 0.00 0.00 59.70 56.46 1whw h MET 87 Cb 1.18 -0.02 -0.15 0.00 0.06 0.00 0.00 31.60 32.68 1whw h MET 87 CO 0.62 0.31 -0.71 -0.06 1.06 0.00 0.00 176.91 178.13 1whw s PHE 88 N -5.32 2.83 0.05 -0.22 0.08 -1.26 -4.86 117.98 109.28 1whw s PHE 88 Ca -0.14 -0.10 -0.20 0.00 0.12 0.00 0.00 56.93 56.61 1whw s PHE 88 Cb 0.05 -1.48 -0.14 0.00 -0.57 0.00 0.00 43.02 40.88 1whw s PHE 88 CO 0.69 0.44 1.35 -1.00 -0.10 0.00 0.00 175.22 176.60 1whw h PRO 89 N 3.63 0.39 -0.74 0.24 0.13 -1.89 -2.89 132.00 130.87 1whw h PRO 89 Ca -0.48 -0.20 0.17 0.00 -0.87 0.00 0.00 66.00 64.61 1whw h PRO 89 Cb 1.17 0.01 -0.12 0.00 0.13 0.00 0.00 31.00 32.19 1whw h PRO 89 CO 0.55 0.76 0.13 1.05 -0.23 0.00 0.00 178.00 180.26 1whw h GLU 90 N 0.03 0.21 -0.35 0.86 4.11 -1.99 -0.20 114.58 117.25 1whw h GLU 90 Ca 0.03 -0.01 -0.05 0.00 0.07 0.00 0.00 59.36 59.40 1whw h GLU 90 Cb 0.69 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.88 1whw h GLU 90 CO 0.04 0.14 0.04 0.45 0.07 0.00 0.00 179.01 179.74 1whw h HIS 91 N 0.21 0.64 0.00 2.06 3.86 -1.96 -2.41 115.15 117.55 1whw h HIS 91 Ca 0.42 -0.10 0.00 0.00 -1.16 0.00 0.00 60.37 59.53 1whw h HIS 91 Cb 0.73 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 29.03 1whw h HIS 91 CO -0.31 0.67 0.33 0.00 0.86 0.00 0.00 177.93 179.48 1whw h ALA 92 N 0.89 1.29 0.09 2.45 0.00 -0.82 0.21 119.26 123.36 1whw h ALA 92 Ca 0.10 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.86 1whw h ALA 92 Cb 0.39 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.19 1whw h ALA 92 CO 0.01 -0.29 -0.74 0.28 0.00 0.00 0.00 179.25 178.52 1whw h VAL 93 N 0.00 1.45 0.06 0.00 2.07 -1.03 -3.16 116.25 115.65 1whw h VAL 93 Ca 0.00 -2.43 0.00 0.00 0.82 0.00 0.00 66.70 65.09 1whw h VAL 93 Cb 0.66 3.09 -0.01 0.00 -1.52 0.00 0.00 31.29 33.51 1whw h VAL 93 CO 0.00 0.65 -0.06 0.50 0.02 0.00 0.00 177.57 178.69 1whw h LYS 94 N -0.59 -0.13 -0.91 1.57 1.63 -0.97 -1.00 116.57 116.17 1whw h LYS 94 Ca -0.15 0.01 0.11 0.00 -0.85 0.00 0.00 60.65 59.77 1whw h LYS 94 Cb 1.46 0.03 -0.08 0.00 -0.60 0.00 0.00 32.23 33.04 1whw h LYS 94 CO 0.06 -0.08 0.55 0.00 -3.45 0.00 0.00 179.45 176.53 1whw h ALA 95 N 0.80 1.34 0.00 5.00 0.00 -1.61 0.21 119.26 125.00 1whw h ALA 95 Ca 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1whw h ALA 95 Cb 0.12 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 1whw h ALA 95 CO -0.01 0.16 -0.01 -0.92 0.00 0.00 0.00 179.25 178.48 1whw h TYR 96 N 0.89 0.00 0.00 0.00 3.20 -1.42 0.82 116.97 120.46 1whw h TYR 96 Ca 0.45 0.00 -0.21 0.00 3.14 0.00 0.00 58.73 62.11 1whw h TYR 96 Cb 0.42 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.66 1whw h TYR 96 CO -0.03 0.01 -1.33 0.00 -1.64 0.00 0.00 178.16 175.16 1whw h ALA 97 N 1.99 0.65 0.00 1.82 0.00 0.65 -3.27 119.26 121.10 1whw h ALA 97 Ca -0.00 -1.03 -0.25 0.00 0.00 0.00 0.00 54.91 53.63 1whw h ALA 97 Cb 0.58 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.57 1whw h ALA 97 CO 0.00 1.17 -1.83 0.39 0.00 0.00 0.00 179.25 178.98 1whw n GLU 98 N -3.07 0.55 0.01 0.00 -0.58 0.10 -4.63 120.64 113.02 1whw n GLU 98 Ca -0.09 0.23 -0.11 0.00 -0.42 0.00 0.00 57.16 56.78 1whw n GLU 98 Cb 0.92 -1.45 -0.04 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 0.29 -0.11 2.62 2.07 0.46 -3.35 116.25 117.25 1whw h VAL 99 Ca -0.38 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.11 1whw h VAL 99 Cb 1.33 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 1whw h VAL 99 CO -0.23 0.00 0.31 -0.67 0.02 0.00 0.00 177.57 177.00 1whw n ASP 100 N -5.41 0.63 0.00 0.57 2.03 -1.23 -0.28 116.55 112.86 1whw n ASP 100 Ca -0.03 -1.97 0.00 0.00 0.52 0.00 0.00 54.79 53.30 1whw n ASP 100 Cb 0.33 -1.44 0.00 0.00 -0.72 0.00 0.00 41.12 39.28 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 5.93 1.30 3.57 0.27 0.00 -1.12 -4.92 105.19 110.23 1whw n GLY 101 Ca 0.36 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.15 1whw n GLY 101 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1whw s GLN 102 N 0.00 2.04 -0.12 1.61 -2.07 0.61 -4.98 119.66 116.75 1whw s GLN 102 Ca 0.00 -1.52 -0.02 0.00 -1.82 0.00 0.00 55.36 52.00 1whw s GLN 102 Cb 0.00 -2.02 -0.03 0.00 -1.09 0.00 0.00 33.01 29.87 1whw s GLN 102 CO 0.00 0.36 -0.04 0.08 -1.32 0.00 0.00 175.29 174.37 1whw s VAL 103 N -2.29 3.91 -0.12 3.63 1.01 -1.26 -0.14 120.40 125.12 1whw s VAL 103 Ca 0.30 -0.38 -0.00 0.00 0.00 0.00 0.00 61.98 61.90 1whw s VAL 103 Cb -0.06 -2.66 0.02 0.00 0.00 0.00 0.00 36.38 33.68 1whw s VAL 103 CO 0.17 0.55 -0.10 0.12 0.00 0.00 0.00 175.10 175.84 1whw s PHE 104 N -0.22 1.71 -1.28 5.22 5.36 0.25 -4.78 117.98 124.24 1whw s PHE 104 Ca 0.04 -0.90 -0.13 0.00 -0.96 0.00 0.00 56.93 54.99 1whw s PHE 104 Cb -0.13 -1.35 0.11 0.00 -0.34 0.00 0.00 43.02 41.31 1whw s PHE 104 CO 0.02 -0.57 0.48 1.04 -1.46 0.00 0.00 175.22 174.73 1whw n GLN 105 N 4.88 -2.66 -2.06 10.12 6.02 -1.26 0.75 117.38 133.17 1whw n GLN 105 Ca -0.14 0.31 -0.00 0.00 -0.01 0.00 0.00 57.00 57.15 1whw n GLN 105 Cb 0.50 -4.95 0.00 0.00 1.02 0.00 0.00 30.24 26.81 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 -1.07 0.42 2.62 1.08 0.00 -1.26 -4.96 105.19 102.03 1whw n GLY 106 Ca 0.03 -0.85 -0.25 0.00 0.00 0.00 0.00 46.02 44.95 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 -4.13 0.04 -0.05 1.61 1.81 0.23 -5.02 118.95 113.44 1whw s ARG 107 Ca 0.00 -0.01 -0.30 0.00 -1.72 0.00 0.00 55.73 53.71 1whw s ARG 107 Cb -0.00 -1.62 -0.07 0.00 -0.45 0.00 0.00 34.95 32.82 1whw s ARG 107 CO 0.00 -0.61 1.87 -1.64 -0.68 0.00 0.00 175.30 174.24 1whw s MET 108 N 2.14 3.98 -0.14 3.54 -1.94 -1.26 -0.59 119.30 125.03 1whw s MET 108 Ca 0.02 2.31 -0.24 0.00 -1.71 0.00 0.00 55.69 56.08 1whw s MET 108 Cb -0.15 -4.13 -0.02 0.00 2.01 0.00 0.00 34.83 32.53 1whw s MET 108 CO -0.08 -1.12 0.75 -0.51 -0.01 0.00 0.00 175.02 174.05 1whw s LEU 109 N 4.94 4.22 -0.14 -0.03 1.43 0.80 -4.65 118.68 125.24 1whw s LEU 109 Ca 0.84 1.11 -0.02 0.00 -1.03 0.00 0.00 54.13 55.03 1whw s LEU 109 Cb -0.37 -3.11 -0.02 0.00 0.03 0.00 0.00 46.19 42.72 1whw s LEU 109 CO 0.36 -0.28 -0.07 -1.00 0.23 0.00 0.00 176.35 175.59 1whw s HIS 110 N 1.64 2.94 -0.07 0.29 3.76 -1.20 -2.78 115.29 119.88 1whw s HIS 110 Ca 0.36 -0.41 0.03 0.00 -0.15 0.00 0.00 55.06 54.89 1whw s HIS 110 Cb -0.17 -1.90 0.01 0.00 1.11 0.00 0.00 32.58 31.63 1whw s HIS 110 CO 0.14 -0.08 -0.15 0.08 -0.85 0.00 0.00 174.74 173.88 1whw s VAL 111 N 0.30 1.34 0.03 -0.90 1.01 -1.26 -2.44 120.40 118.47 1whw s VAL 111 Ca -0.06 -0.60 0.06 0.00 0.00 0.00 0.00 61.98 61.38 1whw s VAL 111 Cb -0.15 -1.20 -0.02 0.00 0.00 0.00 0.00 36.38 35.02 1whw s VAL 111 CO 0.04 0.40 -0.17 -0.76 0.00 0.00 0.00 175.10 174.61 1whw s LEU 112 N 0.55 2.13 0.15 3.92 1.43 -0.78 -4.80 118.68 121.29 1whw s LEU 112 Ca -0.15 -0.43 -0.31 0.00 -1.03 0.00 0.00 54.13 52.22 1whw s LEU 112 Cb -0.16 -0.77 -0.08 0.00 0.03 0.00 0.00 46.19 45.21 1whw s LEU 112 CO 0.05 0.12 1.33 -2.16 0.23 0.00 0.00 176.35 175.91 1whw s PRO 113 N -0.94 4.37 -0.13 1.29 0.04 -1.26 -2.54 135.00 135.82 1whw s PRO 113 Ca 0.05 2.04 -0.02 0.00 0.04 0.00 0.00 61.00 63.10 1whw s PRO 113 Cb -0.08 -3.23 0.04 0.00 0.04 0.00 0.00 34.50 31.28 1whw s PRO 113 CO 0.01 -0.32 0.02 0.45 0.04 0.00 0.00 177.00 177.20 1whw s SER 114 N 0.70 2.18 0.31 6.66 0.15 -1.26 -4.95 113.70 117.49 1whw s SER 114 Ca 0.60 -0.42 0.11 0.00 0.70 0.00 0.00 55.95 56.94 1whw s SER 114 Cb -0.36 -0.49 -0.06 0.00 -1.71 0.00 0.00 66.02 63.40 1whw s SER 114 CO 0.34 -0.25 -0.14 0.42 1.20 0.00 0.00 173.24 174.81 1whw s THR 115 N 1.94 2.39 -0.78 6.45 -4.23 -1.26 -4.71 115.64 115.44 1whw s THR 115 Ca 0.02 -2.29 -0.25 0.00 -1.18 0.00 0.00 61.69 57.99 1whw s THR 115 Cb -0.14 -2.49 0.04 0.00 1.34 0.00 0.00 72.50 71.25 1whw s THR 115 CO -0.07 -0.30 1.25 -0.63 -0.54 0.00 0.00 174.62 174.34 1whw s ILE 116 N -2.55 3.87 -1.30 2.99 1.09 -1.26 -4.92 121.20 119.11 1whw s ILE 116 Ca 0.31 0.05 -0.09 0.00 -1.10 0.00 0.00 60.65 59.83 1whw s ILE 116 Cb -0.01 -4.90 0.15 0.00 -1.06 0.00 0.00 42.46 36.63 1whw s ILE 116 CO 0.16 -1.80 2.01 0.29 -0.10 0.00 0.00 174.94 175.50 1whw n LYS 117 N 8.97 3.77 -2.00 2.79 4.76 -1.26 -4.98 118.16 130.21 1whw n LYS 117 Ca 0.07 -3.44 -0.28 0.00 -2.87 0.00 0.00 58.31 51.79 1whw n LYS 117 Cb 0.49 -2.88 0.07 0.00 -1.84 0.00 0.00 35.03 30.87 1whw n LYS 117 CO 0.00 0.00 0.00 -1.59 -1.37 0.00 0.00 177.40 174.44 1whw s LYS 118 N 0.25 2.29 -0.28 1.97 -2.85 -1.26 -5.06 119.74 114.80 1whw s LYS 118 Ca 0.43 0.10 -0.07 0.00 -1.00 0.00 0.00 55.97 55.44 1whw s LYS 118 Cb 0.12 -2.04 -0.00 0.00 -2.06 0.00 0.00 37.83 33.85 1whw s LYS 118 CO -0.02 -1.33 0.06 -1.83 0.10 0.00 0.00 175.35 172.34 1whw s GLU 119 N -5.41 3.26 -0.23 1.78 4.04 -1.26 -5.07 118.70 115.81 1whw s GLU 119 Ca 0.60 -0.74 -0.26 0.00 0.04 0.00 0.00 54.97 54.61 1whw s GLU 119 Cb -0.11 -3.32 0.09 0.00 0.02 0.00 0.00 34.13 30.81 1whw s GLU 119 CO 0.48 -0.35 0.83 0.00 -1.84 0.00 0.00 175.26 174.38 1whw s ALA 120 N 1.53 -1.85 -0.06 -0.84 0.00 -1.26 -5.15 121.76 114.12 1whw s ALA 120 Ca 0.04 1.85 -0.21 0.00 0.00 0.00 0.00 51.96 53.65 1whw s ALA 120 Cb -0.16 -1.06 -0.04 0.00 0.00 0.00 0.00 23.12 21.86 1whw s ALA 120 CO 0.02 -0.31 0.59 -1.54 0.00 0.00 0.00 175.76 174.52 1whw s SER 121 N 0.01 6.88 -0.23 0.00 1.04 -1.26 -5.05 113.70 115.09 1whw s SER 121 Ca -0.01 1.05 -0.03 0.00 0.48 0.00 0.00 55.95 57.44 1whw s SER 121 Cb -0.04 -2.35 0.07 0.00 0.10 0.00 0.00 66.02 63.80 1whw s SER 121 CO 0.00 -0.00 0.06 0.00 0.98 0.00 0.00 173.24 174.28 1whw s GLN 122 N 0.41 0.55 -0.06 4.02 -2.07 -1.26 -5.12 119.66 116.13 1whw s GLN 122 Ca 0.31 -0.53 -0.13 0.00 -1.82 0.00 0.00 55.36 53.20 1whw s GLN 122 Cb -0.17 -1.94 0.03 0.00 -1.09 0.00 0.00 33.01 29.83 1whw s GLN 122 CO 0.15 -0.76 0.31 0.45 -1.32 0.00 0.00 175.29 174.12 1whw s SER 123 N 1.87 -0.25 0.00 12.60 0.15 -1.26 -5.11 113.70 121.70 1whw s SER 123 Ca 0.03 0.34 0.00 0.00 0.70 0.00 0.00 55.95 57.02 1whw s SER 123 Cb -0.17 0.47 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1whw s SER 123 CO -0.15 -0.29 0.00 0.61 1.20 0.00 0.00 173.24 174.61 1whw n GLY 124 N 2.04 -1.50 0.23 9.45 0.00 -1.26 -5.05 105.19 109.10 1whw n GLY 124 Ca -0.18 0.79 -0.08 0.00 0.00 0.00 0.00 46.02 46.55 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 0.00 0.61 -6.06 1.61 0.13 -2.09 -3.43 132.00 122.76 1whw h PRO 125 Ca 0.00 -0.32 -0.63 0.00 -0.87 0.00 0.00 66.00 64.18 1whw h PRO 125 Cb 0.00 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 31.14 1whw h PRO 125 CO 0.00 0.92 1.36 -1.13 -0.23 0.00 0.00 178.00 178.92 1whw n SER 126 N -4.02 2.87 -4.04 1.44 3.41 -1.26 -4.90 113.62 107.12 1whw n SER 126 Ca -0.02 0.49 -0.34 0.00 -0.26 0.00 0.00 58.87 58.74 1whw n SER 126 Cb 0.54 -1.39 -0.09 0.00 -0.26 0.00 0.00 64.21 63.00 1whw n SER 126 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1whw s SER 127 N 6.79 5.38 0.00 4.04 0.15 -1.26 -5.26 113.70 123.54 1whw s SER 127 Ca 1.02 -3.47 0.00 0.00 0.70 0.00 0.00 55.95 54.20 1whw s SER 127 Cb -0.64 -1.81 0.00 0.00 -1.71 0.00 0.00 66.02 61.87 1whw s SER 127 CO 0.45 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 175.29