#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 4.05 -0.02 1.61 0.15 -1.26 -5.15 113.70 113.07 1whw s SER 31 Ca 0.00 -1.31 0.04 0.00 0.70 0.00 0.00 55.95 55.37 1whw s SER 31 Cb 0.00 -0.34 -0.00 0.00 -1.71 0.00 0.00 66.02 63.97 1whw s SER 31 CO 0.00 -0.52 -0.13 -0.94 1.20 0.00 0.00 173.24 172.85 1whw s SER 32 N -3.78 1.66 0.00 5.45 1.04 -1.26 -4.80 113.70 112.00 1whw s SER 32 Ca 0.34 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.51 1whw s SER 32 Cb 0.08 -0.33 0.00 0.00 0.10 0.00 0.00 66.02 65.86 1whw s SER 32 CO 0.18 0.14 0.00 0.61 0.98 0.00 0.00 173.24 175.15 1whw n GLY 33 N 3.01 2.78 2.96 7.32 0.00 -1.26 -4.92 105.19 115.09 1whw n GLY 33 Ca -0.16 -0.71 -0.30 0.00 0.00 0.00 0.00 46.02 44.85 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 4.43 0.03 1.61 0.15 -1.26 -5.08 113.70 113.57 1whw s SER 34 Ca 0.00 -2.74 0.04 0.00 0.70 0.00 0.00 55.95 53.95 1whw s SER 34 Cb 0.00 -1.61 -0.02 0.00 -1.71 0.00 0.00 66.02 62.68 1whw s SER 34 CO 0.00 -0.28 -0.11 -0.44 1.20 0.00 0.00 173.24 173.61 1whw s SER 35 N 0.10 1.33 0.00 5.45 0.01 -1.26 -4.86 113.70 114.47 1whw s SER 35 Ca 0.15 -0.39 0.00 0.00 1.31 0.00 0.00 55.95 57.02 1whw s SER 35 Cb -0.24 -0.08 0.00 0.00 0.21 0.00 0.00 66.02 65.91 1whw s SER 35 CO -0.03 0.01 0.00 0.61 0.41 0.00 0.00 173.24 174.25 1whw n GLY 36 N 2.09 -0.01 3.08 3.44 0.00 -1.26 -5.18 105.19 107.36 1whw n GLY 36 Ca -0.18 -0.27 -0.17 0.00 0.00 0.00 0.00 46.02 45.40 1whw n GLY 36 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whw n SER 37 N 0.00 1.38 0.00 1.61 3.41 -1.26 -4.97 113.62 113.79 1whw n SER 37 Ca 0.00 -2.07 0.00 0.00 -0.26 0.00 0.00 58.87 56.54 1whw n SER 37 Cb 0.00 -0.42 0.00 0.00 -0.26 0.00 0.00 64.21 63.53 1whw n SER 37 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whw n GLY 38 N -0.82 0.21 3.71 5.00 0.00 -1.26 -4.40 105.19 107.62 1whw n GLY 38 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 4.47 -0.02 1.61 3.52 -1.26 -1.17 118.95 126.10 1whw s ARG 39 Ca 0.00 1.62 0.05 0.00 -0.13 0.00 0.00 55.73 57.27 1whw s ARG 39 Cb 0.00 -3.42 -0.01 0.00 -1.56 0.00 0.00 34.95 29.95 1whw s ARG 39 CO 0.00 -0.21 -0.18 -0.51 -0.81 0.00 0.00 175.30 173.59 1whw s LEU 40 N 1.24 2.03 -0.33 -0.88 1.43 -0.05 -4.15 118.68 117.96 1whw s LEU 40 Ca 0.56 -0.33 -0.20 0.00 -1.03 0.00 0.00 54.13 53.12 1whw s LEU 40 Cb -0.25 -0.93 -0.00 0.00 0.03 0.00 0.00 46.19 45.03 1whw s LEU 40 CO 0.27 0.22 0.64 0.12 0.23 0.00 0.00 176.35 177.83 1whw s PHE 41 N -0.39 3.18 -0.08 0.29 5.36 -0.99 -2.90 117.98 122.46 1whw s PHE 41 Ca 0.06 0.48 0.04 0.00 -0.96 0.00 0.00 56.93 56.55 1whw s PHE 41 Cb -0.07 -3.07 0.00 0.00 -0.34 0.00 0.00 43.02 39.54 1whw s PHE 41 CO -0.00 -0.55 -0.20 0.08 -1.46 0.00 0.00 175.22 173.09 1whw s VAL 42 N 2.67 1.72 0.35 3.12 1.01 -1.19 -1.35 120.40 126.73 1whw s VAL 42 Ca 0.25 -0.84 0.04 0.00 0.00 0.00 0.00 61.98 61.43 1whw s VAL 42 Cb -0.15 -1.49 -0.04 0.00 0.00 0.00 0.00 36.38 34.70 1whw s VAL 42 CO 0.13 0.48 0.14 0.00 0.00 0.00 0.00 175.10 175.86 1whw s ARG 43 N 0.31 1.74 -0.29 2.72 1.70 -0.95 -1.44 118.95 122.74 1whw s ARG 43 Ca -0.14 -2.02 -0.01 0.00 -0.47 0.00 0.00 55.73 53.10 1whw s ARG 43 Cb -0.16 -0.37 -0.01 0.00 -0.57 0.00 0.00 34.95 33.84 1whw s ARG 43 CO 0.06 -0.44 0.25 -1.71 -1.08 0.00 0.00 175.30 172.38 1whw n ASN 44 N -1.07 -2.62 -4.63 -2.89 5.15 0.74 -2.67 115.26 107.28 1whw n ASN 44 Ca -0.02 -0.17 -0.37 0.00 -0.60 0.00 0.00 54.58 53.41 1whw n ASN 44 Cb 0.65 -1.72 -0.10 0.00 -0.53 0.00 0.00 39.78 38.08 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 -3.38 4.07 0.14 1.20 2.01 -1.18 -4.41 118.68 117.13 1whw s LEU 45 Ca 0.06 0.11 -0.31 0.00 0.01 0.00 0.00 54.13 53.99 1whw s LEU 45 Cb -0.01 -2.17 -0.10 0.00 0.01 0.00 0.00 46.19 43.92 1whw s LEU 45 CO 0.19 -0.01 1.75 -0.55 1.01 0.00 0.00 176.35 178.74 1whw s SER 46 N 1.39 6.46 0.57 2.29 0.15 -1.26 -4.40 113.70 118.90 1whw s SER 46 Ca 0.09 2.73 0.29 0.00 0.70 0.00 0.00 55.95 59.76 1whw s SER 46 Cb -0.15 -2.58 1.46 0.00 -1.71 0.00 0.00 66.02 63.05 1whw s SER 46 CO 0.08 -0.96 1.88 1.88 1.20 0.00 0.00 173.24 177.32 1whw h TYR 47 N 7.92 0.00 0.00 3.44 0.05 -1.97 0.55 116.97 126.96 1whw h TYR 47 Ca -0.44 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.24 1whw h TYR 47 Cb 1.21 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.94 1whw h TYR 47 CO 0.74 0.00 -0.47 1.79 -1.05 0.00 0.00 178.16 179.17 1whw h THR 48 N 0.00 1.16 -4.15 -2.88 1.35 -1.97 -3.45 112.91 102.97 1whw h THR 48 Ca 0.27 -1.71 -0.52 0.00 -0.55 0.00 0.00 66.41 63.91 1whw h THR 48 Cb 1.35 1.97 0.11 0.00 -1.73 0.00 0.00 68.15 69.84 1whw h THR 48 CO -0.00 0.46 0.41 -0.44 -0.25 0.00 0.00 175.52 175.70 1whw s SER 49 N -6.67 5.09 0.35 5.36 0.01 0.19 -5.05 113.70 112.98 1whw s SER 49 Ca -0.01 2.20 0.09 0.00 1.31 0.00 0.00 55.95 59.53 1whw s SER 49 Cb 0.12 -2.58 -0.07 0.00 0.21 0.00 0.00 66.02 63.71 1whw s SER 49 CO 0.72 -1.65 -0.06 -0.44 0.41 0.00 0.00 173.24 172.22 1whw s SER 50 N -2.07 3.63 0.16 2.44 0.01 -1.26 -4.95 113.70 111.67 1whw s SER 50 Ca 0.72 -1.24 -0.16 0.00 1.31 0.00 0.00 55.95 56.58 1whw s SER 50 Cb -0.25 -0.34 0.10 0.00 0.21 0.00 0.00 66.02 65.74 1whw s SER 50 CO 0.37 -0.28 1.72 -0.08 0.41 0.00 0.00 173.24 175.37 1whw h GLU 51 N 1.99 0.16 -0.27 12.44 4.81 -1.96 -2.37 114.58 129.37 1whw h GLU 51 Ca -0.42 -0.01 0.06 0.00 -0.13 0.00 0.00 59.36 58.86 1whw h GLU 51 Cb 1.25 -0.04 -0.06 0.00 0.63 0.00 0.00 28.75 30.53 1whw h GLU 51 CO 0.72 0.11 -0.13 1.49 -0.73 0.00 0.00 179.01 180.47 1whw h GLU 52 N 0.17 -0.09 -0.48 1.92 4.81 -2.00 -2.16 114.58 116.75 1whw h GLU 52 Ca 0.19 0.01 0.08 0.00 -0.13 0.00 0.00 59.36 59.50 1whw h GLU 52 Cb 0.24 0.02 -0.10 0.00 0.63 0.00 0.00 28.75 29.54 1whw h GLU 52 CO -0.27 -0.06 -0.39 -0.44 -0.73 0.00 0.00 179.01 177.12 1whw h ASP 53 N -0.10 -1.31 -0.17 1.04 3.32 -1.84 -1.43 116.42 115.92 1whw h ASP 53 Ca 0.14 0.22 0.05 0.00 0.02 0.00 0.00 57.03 57.47 1whw h ASP 53 Cb 0.31 0.60 -0.06 0.00 0.22 0.00 0.00 39.33 40.40 1whw h ASP 53 CO -0.34 -0.34 -0.25 -0.07 -1.72 0.00 0.00 179.24 176.53 1whw h LEU 54 N -0.26 -0.77 -0.88 1.55 3.38 -1.21 -0.82 115.31 116.31 1whw h LEU 54 Ca 0.17 0.13 0.14 0.00 0.09 0.00 0.00 57.88 58.41 1whw h LEU 54 Cb 0.56 0.35 -0.15 0.00 0.09 0.00 0.00 40.66 41.51 1whw h LEU 54 CO -0.61 -0.29 -0.36 -0.33 0.09 0.00 0.00 178.44 176.93 1whw h GLU 55 N -0.29 -0.05 0.81 1.13 5.08 -0.65 -1.29 114.58 119.31 1whw h GLU 55 Ca 0.11 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.44 1whw h GLU 55 Cb 0.46 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.73 1whw h GLU 55 CO -0.34 -0.03 -0.39 0.87 -1.00 0.00 0.00 179.01 178.12 1whw h LYS 56 N -0.05 -1.04 -0.12 2.33 6.56 -0.93 0.25 116.57 123.57 1whw h LYS 56 Ca 0.32 0.07 0.01 0.00 -1.06 0.00 0.00 60.65 59.99 1whw h LYS 56 Cb 0.59 0.24 -0.01 0.00 -0.57 0.00 0.00 32.23 32.47 1whw h LYS 56 CO -0.90 -0.68 -0.07 -0.11 -2.06 0.00 0.00 179.45 175.63 1whw n LEU 57 N -5.51 -0.13 0.02 2.94 7.94 -0.37 -0.69 117.00 121.20 1whw n LEU 57 Ca -0.14 0.91 -0.12 0.00 -1.11 0.00 0.00 56.01 55.55 1whw n LEU 57 Cb 0.43 -0.38 -0.07 0.00 0.53 0.00 0.00 43.42 43.94 1whw n LEU 57 CO 0.36 -0.52 0.84 -0.26 -1.11 0.00 0.00 177.39 176.69 1whw h PHE 58 N 0.00 0.02 -0.95 1.96 0.04 -1.35 -2.77 116.94 113.89 1whw h PHE 58 Ca 0.02 -0.00 0.37 0.00 2.80 0.00 0.00 57.97 61.16 1whw h PHE 58 Cb 0.05 -0.01 -0.17 0.00 2.20 0.00 0.00 35.95 38.02 1whw h PHE 58 CO -0.78 0.10 0.42 0.45 -0.60 0.00 0.00 178.31 177.90 1whw n SER 59 N -5.04 0.25 -0.23 2.17 2.88 0.89 0.11 113.62 114.65 1whw n SER 59 Ca -0.07 1.59 0.03 0.00 -1.33 0.00 0.00 58.87 59.09 1whw n SER 59 Cb 0.07 -0.74 0.15 0.00 -0.75 0.00 0.00 64.21 62.94 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 1.91 0.85 -0.59 -1.46 0.00 -0.60 -0.20 119.26 119.15 1whw h ALA 60 Ca 0.77 0.15 -0.08 0.00 0.00 0.00 0.00 54.91 55.75 1whw h ALA 60 Cb 1.96 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 19.94 1whw h ALA 60 CO -0.76 -0.32 0.04 1.88 0.00 0.00 0.00 179.25 180.09 1whw h TYR 61 N 0.27 1.08 0.00 0.00 0.05 0.65 -3.48 116.97 115.54 1whw h TYR 61 Ca 0.37 -0.16 0.00 0.00 0.05 0.00 0.00 58.73 58.99 1whw h TYR 61 Cb 0.60 -0.29 0.00 0.00 1.01 0.00 0.00 36.73 38.05 1whw h TYR 61 CO -0.26 0.94 0.00 0.41 -1.05 0.00 0.00 178.16 178.20 1whw n GLY 62 N -0.55 -1.24 3.77 3.88 0.00 -0.09 -4.91 105.19 106.05 1whw n GLY 62 Ca 0.03 -0.88 -0.34 0.00 0.00 0.00 0.00 46.02 44.83 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 -0.55 3.17 -0.17 1.61 0.04 -1.26 -3.89 135.00 133.95 1whw s PRO 63 Ca 0.00 1.54 -0.01 0.00 0.04 0.00 0.00 61.00 62.57 1whw s PRO 63 Cb 0.00 -1.99 -0.00 0.00 0.04 0.00 0.00 34.50 32.55 1whw s PRO 63 CO 0.00 -0.99 -0.13 -0.51 0.04 0.00 0.00 177.00 175.42 1whw s LEU 64 N -4.16 2.58 0.13 -3.56 1.43 -1.26 -3.81 118.68 110.03 1whw s LEU 64 Ca 0.71 -0.45 -0.07 0.00 -1.03 0.00 0.00 54.13 53.29 1whw s LEU 64 Cb -0.23 -1.60 -0.07 0.00 0.03 0.00 0.00 46.19 44.32 1whw s LEU 64 CO 0.32 0.06 1.34 -1.28 0.23 0.00 0.00 176.35 177.02 1whw h SER 65 N 7.48 0.71 -3.41 2.29 0.87 0.82 -3.44 113.55 118.87 1whw h SER 65 Ca -0.35 -0.49 0.09 0.00 -1.23 0.00 0.00 61.79 59.81 1whw h SER 65 Cb 1.18 -0.21 -0.26 0.00 -0.44 0.00 0.00 62.40 62.67 1whw h SER 65 CO 0.58 1.27 0.57 -0.70 -0.53 0.00 0.00 176.83 178.02 1whw s GLU 66 N -3.59 0.46 0.02 2.24 2.56 -0.88 -4.96 118.70 114.55 1whw s GLU 66 Ca -0.08 0.34 0.08 0.00 0.00 0.00 0.00 54.97 55.32 1whw s GLU 66 Cb 0.09 0.22 -0.02 0.00 2.00 0.00 0.00 34.13 36.42 1whw s GLU 66 CO 0.88 -0.10 -0.25 -1.17 -0.56 0.00 0.00 175.26 174.06 1whw s LEU 67 N -0.35 2.12 -0.20 2.70 2.96 -1.26 -0.71 118.68 123.93 1whw s LEU 67 Ca 0.02 -0.53 -0.02 0.00 -0.22 0.00 0.00 54.13 53.39 1whw s LEU 67 Cb -0.03 -1.26 0.06 0.00 0.50 0.00 0.00 46.19 45.45 1whw s LEU 67 CO -0.05 0.27 -0.00 -2.28 -1.32 0.00 0.00 176.35 172.97 1whw s HIS 68 N -0.72 1.46 -0.43 5.38 5.65 -0.46 -5.01 115.29 121.16 1whw s HIS 68 Ca 0.11 -1.10 0.03 0.00 0.25 0.00 0.00 55.06 54.35 1whw s HIS 68 Cb -0.10 -1.20 0.12 0.00 -1.18 0.00 0.00 32.58 30.22 1whw s HIS 68 CO 0.01 -0.64 0.18 -0.47 -0.65 0.00 0.00 174.74 173.16 1whw s TYR 69 N 1.71 3.01 0.38 3.88 5.04 -1.26 -2.05 117.35 128.05 1whw s TYR 69 Ca -0.02 -2.86 -0.26 0.00 -2.44 0.00 0.00 57.07 51.48 1whw s TYR 69 Cb -0.17 -2.59 -0.09 0.00 0.35 0.00 0.00 41.96 39.46 1whw s TYR 69 CO -0.07 -0.82 1.20 -1.25 -1.34 0.00 0.00 175.55 173.26 1whw s PRO 70 N 0.35 4.16 -0.07 4.97 0.04 -1.26 -5.04 135.00 138.14 1whw s PRO 70 Ca 0.15 1.94 -0.03 0.00 0.04 0.00 0.00 61.00 63.09 1whw s PRO 70 Cb -0.23 -2.81 0.04 0.00 0.04 0.00 0.00 34.50 31.54 1whw s PRO 70 CO -0.05 -0.26 0.16 0.42 0.04 0.00 0.00 177.00 177.32 1whw s ILE 71 N -1.32 -0.07 0.48 0.56 -1.09 -1.26 -4.10 121.20 114.40 1whw s ILE 71 Ca 0.54 0.19 -0.23 0.00 -2.23 0.00 0.00 60.65 58.93 1whw s ILE 71 Cb -0.33 -0.27 -0.08 0.00 -1.58 0.00 0.00 42.46 40.20 1whw s ILE 71 CO 0.42 0.08 1.08 0.47 -1.23 0.00 0.00 174.94 175.76 1whw n ASP 72 N 4.32 1.51 0.04 3.58 8.00 0.04 -4.79 116.55 129.26 1whw n ASP 72 Ca -0.24 0.98 0.12 0.00 0.71 0.00 0.00 54.79 56.36 1whw n ASP 72 Cb 0.52 -1.41 0.21 0.00 -0.02 0.00 0.00 41.12 40.41 1whw n ASP 72 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1whw n SER 73 N -0.02 0.61 -0.13 -2.24 3.41 -1.26 -1.87 113.62 112.12 1whw n SER 73 Ca 0.10 0.03 -0.26 0.00 -0.26 0.00 0.00 58.87 58.48 1whw n SER 73 Cb 0.42 0.17 -0.09 0.00 -0.26 0.00 0.00 64.21 64.45 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1whw n LEU 74 N -1.92 1.95 0.12 1.04 4.77 -1.26 -4.57 117.00 117.13 1whw n LEU 74 Ca 0.04 0.34 0.02 0.00 -0.03 0.00 0.00 56.01 56.38 1whw n LEU 74 Cb 0.41 -0.81 0.00 0.00 -2.33 0.00 0.00 43.42 40.69 1whw n LEU 74 CO 0.36 0.40 0.32 0.71 -1.33 0.00 0.00 177.39 177.85 1whw h THR 75 N -1.00 0.78 -2.68 -5.08 1.35 -1.98 -3.47 112.91 100.84 1whw h THR 75 Ca -0.56 -2.16 -0.22 0.00 -0.55 0.00 0.00 66.41 62.92 1whw h THR 75 Cb 1.49 2.34 0.04 0.00 -1.73 0.00 0.00 68.15 70.28 1whw h THR 75 CO -0.34 0.45 -0.33 0.29 -0.25 0.00 0.00 175.52 175.34 1whw n LYS 76 N -3.15 -2.73 -3.88 4.72 4.76 -0.78 -5.00 118.16 112.10 1whw n LYS 76 Ca -0.00 0.48 -0.10 0.00 -2.87 0.00 0.00 58.31 55.82 1whw n LYS 76 Cb 0.75 -4.46 -0.09 0.00 -1.84 0.00 0.00 35.03 29.40 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 -5.19 0.65 0.61 1.97 -2.85 -1.25 -4.83 119.74 108.85 1whw s LYS 77 Ca 0.17 -0.67 -0.17 0.00 -1.00 0.00 0.00 55.97 54.30 1whw s LYS 77 Cb -0.08 0.26 -0.03 0.00 -2.06 0.00 0.00 37.83 35.93 1whw s LYS 77 CO 0.21 -0.18 1.12 -1.25 0.10 0.00 0.00 175.35 175.35 1whw s PRO 78 N -2.55 3.05 0.17 1.78 0.04 -1.26 -0.78 135.00 135.46 1whw s PRO 78 Ca -0.05 1.49 0.26 0.00 0.04 0.00 0.00 61.00 62.74 1whw s PRO 78 Cb -0.01 -1.98 0.91 0.00 0.04 0.00 0.00 34.50 33.46 1whw s PRO 78 CO -0.04 -1.07 1.80 1.63 0.04 0.00 0.00 177.00 179.37 1whw n LYS 79 N -1.91 0.20 0.00 4.56 4.01 -1.26 -4.86 118.16 118.90 1whw n LYS 79 Ca 0.11 0.18 0.00 0.00 -0.51 0.00 0.00 58.31 58.09 1whw n LYS 79 Cb 0.51 -1.74 0.00 0.00 -0.51 0.00 0.00 35.03 33.29 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 1.27 1.87 3.40 0.72 0.00 -1.26 -4.96 105.19 106.23 1whw n GLY 80 Ca 0.06 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.45 0.33 1.61 -0.12 -1.26 -0.18 117.98 115.91 1whw s PHE 81 Ca 0.00 0.39 -0.18 0.00 -0.05 0.00 0.00 56.93 57.09 1whw s PHE 81 Cb 0.00 0.41 0.05 0.00 -0.63 0.00 0.00 43.02 42.85 1whw s PHE 81 CO 0.00 -0.73 0.80 0.00 -0.05 0.00 0.00 175.22 175.24 1whw s ALA 82 N -3.03 -0.96 -0.17 1.99 0.00 -0.52 -4.43 121.76 114.64 1whw s ALA 82 Ca -0.02 -0.57 -0.02 0.00 0.00 0.00 0.00 51.96 51.35 1whw s ALA 82 Cb -0.00 0.72 0.05 0.00 0.00 0.00 0.00 23.12 23.89 1whw s ALA 82 CO -0.06 -1.01 -0.00 -0.06 0.00 0.00 0.00 175.76 174.62 1whw s PHE 83 N -2.74 1.29 -0.19 0.00 0.08 -0.87 -3.20 117.98 112.35 1whw s PHE 83 Ca 0.15 -0.90 -0.05 0.00 0.12 0.00 0.00 56.93 56.25 1whw s PHE 83 Cb -0.05 -1.12 -0.03 0.00 -0.57 0.00 0.00 43.02 41.25 1whw s PHE 83 CO 0.09 -0.58 -0.00 0.08 -0.10 0.00 0.00 175.22 174.71 1whw s VAL 84 N 1.77 4.02 -0.07 -0.44 1.01 -1.14 -1.35 120.40 124.20 1whw s VAL 84 Ca -0.00 -0.30 0.04 0.00 0.00 0.00 0.00 61.98 61.72 1whw s VAL 84 Cb -0.16 -2.80 -0.02 0.00 0.00 0.00 0.00 36.38 33.40 1whw s VAL 84 CO -0.07 0.45 -0.18 -0.89 0.00 0.00 0.00 175.10 174.40 1whw s THR 85 N 0.78 2.68 0.03 3.92 2.01 0.11 -0.87 115.64 124.30 1whw s THR 85 Ca 0.00 -0.84 0.04 0.00 0.31 0.00 0.00 61.69 61.20 1whw s THR 85 Cb -0.14 -2.04 -0.04 0.00 0.01 0.00 0.00 72.50 70.29 1whw s THR 85 CO 0.02 0.57 -0.05 -0.36 -0.69 0.00 0.00 174.62 174.11 1whw s PHE 86 N -0.27 2.91 0.09 4.92 0.40 -0.31 0.13 117.98 125.83 1whw s PHE 86 Ca 0.01 -0.04 -0.18 0.00 -0.60 0.00 0.00 56.93 56.12 1whw s PHE 86 Cb -0.13 -1.58 -0.08 0.00 0.51 0.00 0.00 43.02 41.74 1whw s PHE 86 CO 0.03 0.41 1.51 0.52 0.70 0.00 0.00 175.22 178.38 1whw h MET 87 N 4.18 0.47 -6.00 0.44 2.86 -1.85 -3.41 114.93 111.62 1whw h MET 87 Ca -0.48 -0.16 -0.67 0.00 -2.06 0.00 0.00 59.70 56.32 1whw h MET 87 Cb 1.17 -0.04 -0.14 0.00 0.06 0.00 0.00 31.60 32.65 1whw h MET 87 CO 0.55 0.66 -0.62 -0.06 1.06 0.00 0.00 176.91 178.50 1whw s PHE 88 N -4.90 3.17 0.07 -0.22 0.08 -1.26 -4.96 117.98 109.96 1whw s PHE 88 Ca -0.14 0.19 -0.17 0.00 0.12 0.00 0.00 56.93 56.93 1whw s PHE 88 Cb 0.08 -1.76 -0.11 0.00 -0.57 0.00 0.00 43.02 40.65 1whw s PHE 88 CO 0.75 0.49 1.39 -1.00 -0.10 0.00 0.00 175.22 176.75 1whw h PRO 89 N 4.87 0.54 -0.71 0.24 0.13 -1.85 -2.67 132.00 132.55 1whw h PRO 89 Ca -0.50 -0.28 0.15 0.00 -0.87 0.00 0.00 66.00 64.49 1whw h PRO 89 Cb 1.19 0.01 -0.13 0.00 0.13 0.00 0.00 31.00 32.20 1whw h PRO 89 CO 0.56 0.86 -0.12 1.05 -0.23 0.00 0.00 178.00 180.13 1whw h GLU 90 N 0.23 0.03 -0.24 0.86 4.11 -1.95 0.82 114.58 118.43 1whw h GLU 90 Ca 0.04 -0.00 -0.08 0.00 0.07 0.00 0.00 59.36 59.38 1whw h GLU 90 Cb 0.76 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.00 1whw h GLU 90 CO 0.05 0.02 -0.16 0.45 0.07 0.00 0.00 179.01 179.44 1whw h HIS 91 N 0.03 0.62 -0.36 2.06 3.86 -1.91 -2.73 115.15 116.72 1whw h HIS 91 Ca 0.36 -0.17 0.11 0.00 -1.16 0.00 0.00 60.37 59.50 1whw h HIS 91 Cb 0.57 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 28.89 1whw h HIS 91 CO -0.51 0.83 0.32 0.00 0.86 0.00 0.00 177.93 179.42 1whw h ALA 92 N 0.70 2.17 0.05 2.45 0.00 -0.72 -2.24 119.26 121.66 1whw h ALA 92 Ca 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1whw h ALA 92 Cb 0.68 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1whw h ALA 92 CO 0.04 -0.51 -0.02 0.28 0.00 0.00 0.00 179.25 179.04 1whw h VAL 93 N 0.00 0.99 -0.89 0.00 2.07 -0.71 -2.76 116.25 114.95 1whw h VAL 93 Ca 0.17 -1.58 0.22 0.00 0.82 0.00 0.00 66.70 66.33 1whw h VAL 93 Cb 0.81 1.81 -0.13 0.00 -1.52 0.00 0.00 31.29 32.27 1whw h VAL 93 CO -0.00 0.31 0.37 0.50 0.02 0.00 0.00 177.57 178.77 1whw h LYS 94 N -0.95 0.36 -0.35 1.57 3.64 -1.13 0.20 116.57 119.91 1whw h LYS 94 Ca -0.01 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.26 1whw h LYS 94 Cb 0.56 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.29 1whw h LYS 94 CO 0.01 0.24 -0.15 0.00 -2.27 0.00 0.00 179.45 177.28 1whw h ALA 95 N 1.71 0.49 0.00 5.00 0.00 -1.53 -2.31 119.26 122.62 1whw h ALA 95 Ca 0.55 -0.34 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 1whw h ALA 95 Cb 1.05 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.72 1whw h ALA 95 CO -0.54 0.39 -0.09 -0.92 0.00 0.00 0.00 179.25 178.10 1whw h TYR 96 N 0.50 0.00 0.04 0.00 3.20 -0.53 0.93 116.97 121.11 1whw h TYR 96 Ca 0.08 0.00 -0.25 0.00 3.14 0.00 0.00 58.73 61.70 1whw h TYR 96 Cb 0.69 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.93 1whw h TYR 96 CO 0.06 0.09 -1.20 0.00 -1.64 0.00 0.00 178.16 175.46 1whw h ALA 97 N 1.91 0.34 0.00 1.82 0.00 -0.46 -3.23 119.26 119.64 1whw h ALA 97 Ca -0.00 -1.00 -0.04 0.00 0.00 0.00 0.00 54.91 53.87 1whw h ALA 97 Cb 0.35 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1whw h ALA 97 CO 0.01 1.22 -0.96 0.39 0.00 0.00 0.00 179.25 179.91 1whw n GLU 98 N -3.36 0.51 -0.28 0.00 -0.58 -0.89 -4.52 120.64 111.52 1whw n GLU 98 Ca -0.06 0.33 0.06 0.00 -0.42 0.00 0.00 57.16 57.07 1whw n GLU 98 Cb 0.98 -1.53 0.16 0.00 -0.57 0.00 0.00 31.44 30.48 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 -1.00 0.23 -0.84 2.62 2.07 0.67 -3.37 116.25 116.63 1whw h VAL 99 Ca -0.06 -0.02 -0.33 0.00 0.82 0.00 0.00 66.70 67.11 1whw h VAL 99 Cb 0.90 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.82 1whw h VAL 99 CO -0.04 0.01 1.26 -0.67 0.02 0.00 0.00 177.57 178.15 1whw n ASP 100 N -5.44 1.48 0.00 0.57 2.03 -1.22 -0.68 116.55 113.29 1whw n ASP 100 Ca 0.14 -0.67 0.00 0.00 0.52 0.00 0.00 54.79 54.78 1whw n ASP 100 Cb 0.50 -1.40 0.00 0.00 -0.72 0.00 0.00 41.12 39.50 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 6.26 1.98 3.56 0.27 0.00 -1.08 -4.93 105.19 111.24 1whw n GLY 101 Ca 0.48 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.24 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 -0.66 2.00 -0.15 1.61 -2.07 0.14 -4.97 119.66 115.57 1whw s GLN 102 Ca 0.00 -1.37 -0.07 0.00 -1.82 0.00 0.00 55.36 52.10 1whw s GLN 102 Cb 0.00 -2.09 -0.04 0.00 -1.09 0.00 0.00 33.01 29.79 1whw s GLN 102 CO 0.00 0.41 0.08 0.08 -1.32 0.00 0.00 175.29 174.54 1whw s VAL 103 N -1.88 5.00 -0.31 3.63 1.01 -1.26 -0.11 120.40 126.48 1whw s VAL 103 Ca 0.26 0.03 -0.01 0.00 0.00 0.00 0.00 61.98 62.26 1whw s VAL 103 Cb -0.08 -3.21 0.10 0.00 0.00 0.00 0.00 36.38 33.19 1whw s VAL 103 CO 0.15 0.53 0.10 0.12 0.00 0.00 0.00 175.10 176.00 1whw s PHE 104 N -0.27 1.58 -1.13 5.22 5.36 0.12 -4.83 117.98 124.02 1whw s PHE 104 Ca 0.09 -1.64 -0.04 0.00 -0.96 0.00 0.00 56.93 54.38 1whw s PHE 104 Cb -0.12 -1.63 0.00 0.00 -0.34 0.00 0.00 43.02 40.94 1whw s PHE 104 CO 0.01 -0.87 0.96 1.04 -1.46 0.00 0.00 175.22 174.91 1whw n GLN 105 N 4.89 -6.44 -1.76 10.12 6.02 -1.26 -2.31 117.38 126.63 1whw n GLN 105 Ca -0.03 0.74 -0.09 0.00 -0.01 0.00 0.00 57.00 57.61 1whw n GLN 105 Cb 0.42 -5.48 -0.02 0.00 1.02 0.00 0.00 30.24 26.18 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 -1.47 0.50 2.72 1.08 0.00 -1.26 -4.94 105.19 101.83 1whw n GLY 106 Ca -0.13 -0.55 -0.27 0.00 0.00 0.00 0.00 46.02 45.08 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 -3.70 0.56 -0.15 1.61 1.81 -0.98 -5.06 118.95 113.05 1whw s ARG 107 Ca 0.00 -0.29 -0.29 0.00 -1.72 0.00 0.00 55.73 53.43 1whw s ARG 107 Cb 0.00 -1.89 -0.04 0.00 -0.45 0.00 0.00 34.95 32.57 1whw s ARG 107 CO 0.00 -0.59 1.71 -1.64 -0.68 0.00 0.00 175.30 174.10 1whw s MET 108 N 1.92 3.89 -0.17 3.54 -1.94 -1.26 -0.71 119.30 124.56 1whw s MET 108 Ca 0.00 1.94 -0.24 0.00 -1.71 0.00 0.00 55.69 55.69 1whw s MET 108 Cb -0.16 -4.06 -0.02 0.00 2.01 0.00 0.00 34.83 32.60 1whw s MET 108 CO -0.08 -1.19 0.77 -0.51 -0.01 0.00 0.00 175.02 174.00 1whw s LEU 109 N 5.04 4.17 -0.27 -0.03 1.43 0.84 -4.63 118.68 125.23 1whw s LEU 109 Ca 0.76 1.07 -0.08 0.00 -1.03 0.00 0.00 54.13 54.85 1whw s LEU 109 Cb -0.30 -3.12 -0.02 0.00 0.03 0.00 0.00 46.19 42.78 1whw s LEU 109 CO 0.31 -0.35 0.08 -1.00 0.23 0.00 0.00 176.35 175.62 1whw s HIS 110 N 2.03 3.11 -0.10 0.29 3.76 -1.09 -2.64 115.29 120.66 1whw s HIS 110 Ca 0.35 -0.60 -0.01 0.00 -0.15 0.00 0.00 55.06 54.65 1whw s HIS 110 Cb -0.16 -2.26 -0.03 0.00 1.11 0.00 0.00 32.58 31.24 1whw s HIS 110 CO 0.12 -0.43 -0.03 0.08 -0.85 0.00 0.00 174.74 173.63 1whw s VAL 111 N 1.58 4.03 -0.01 -0.90 1.01 -1.26 -2.24 120.40 122.62 1whw s VAL 111 Ca 0.05 -0.34 0.02 0.00 0.00 0.00 0.00 61.98 61.70 1whw s VAL 111 Cb -0.16 -2.70 0.00 0.00 0.00 0.00 0.00 36.38 33.53 1whw s VAL 111 CO 0.04 0.58 -0.05 -0.22 0.00 0.00 0.00 175.10 175.44 1whw s LEU 112 N -0.57 1.87 0.12 3.92 2.96 -0.45 -4.83 118.68 121.70 1whw s LEU 112 Ca 0.09 -0.10 -0.31 0.00 -0.22 0.00 0.00 54.13 53.60 1whw s LEU 112 Cb -0.12 -0.29 -0.08 0.00 0.50 0.00 0.00 46.19 46.20 1whw s LEU 112 CO 0.02 0.04 1.35 -2.16 -1.32 0.00 0.00 176.35 174.28 1whw s PRO 113 N 0.08 4.35 0.03 0.98 0.04 -1.26 -2.34 135.00 136.88 1whw s PRO 113 Ca -0.01 2.04 -0.03 0.00 0.04 0.00 0.00 61.00 63.04 1whw s PRO 113 Cb -0.04 -3.25 -0.04 0.00 0.04 0.00 0.00 34.50 31.20 1whw s PRO 113 CO -0.00 -0.38 0.24 0.45 0.04 0.00 0.00 177.00 177.34 1whw s SER 114 N 0.95 6.42 0.02 6.66 0.15 -1.26 -4.94 113.70 121.70 1whw s SER 114 Ca 0.62 0.42 0.07 0.00 0.70 0.00 0.00 55.95 57.76 1whw s SER 114 Cb -0.36 -2.03 -0.02 0.00 -1.71 0.00 0.00 66.02 61.90 1whw s SER 114 CO 0.32 0.21 -0.22 0.42 1.20 0.00 0.00 173.24 175.17 1whw s THR 115 N -1.41 1.72 -0.78 6.45 -4.23 -1.26 -4.99 115.64 111.14 1whw s THR 115 Ca 0.31 -1.10 -0.36 0.00 -1.18 0.00 0.00 61.69 59.36 1whw s THR 115 Cb -0.13 -1.47 -0.20 0.00 1.34 0.00 0.00 72.50 72.04 1whw s THR 115 CO 0.21 0.33 2.43 -0.38 -0.54 0.00 0.00 174.62 176.68 1whw n ILE 116 N 2.13 0.00 -1.62 2.99 2.08 -1.26 -4.71 119.36 118.98 1whw n ILE 116 Ca -0.16 0.00 -0.23 0.00 0.56 0.00 0.00 62.75 62.92 1whw n ILE 116 Cb 0.53 -0.49 -0.05 0.00 -0.75 0.00 0.00 39.64 38.87 1whw n ILE 116 CO 0.00 0.00 0.00 -0.75 0.56 0.00 0.00 176.55 176.36 1whw s LYS 117 N 7.66 1.87 -0.17 0.38 2.20 -1.26 -4.87 119.74 125.56 1whw s LYS 117 Ca 1.27 0.76 -0.11 0.00 -0.36 0.00 0.00 55.97 57.53 1whw s LYS 117 Cb -1.34 -4.72 0.05 0.00 -1.51 0.00 0.00 37.83 30.32 1whw s LYS 117 CO 0.55 -3.91 0.42 0.21 -0.36 0.00 0.00 175.35 172.26 1whw s LYS 118 N 8.48 0.43 -0.30 4.03 2.47 -1.26 -5.14 119.74 128.44 1whw s LYS 118 Ca 0.92 0.74 -0.11 0.00 -1.56 0.00 0.00 55.97 55.95 1whw s LYS 118 Cb -0.14 0.05 -0.04 0.00 -1.46 0.00 0.00 37.83 36.25 1whw s LYS 118 CO 0.14 -0.13 0.20 -2.00 0.16 0.00 0.00 175.35 173.72 1whw s GLU 119 N 1.07 3.75 -0.30 4.03 -6.30 -1.26 -5.03 118.70 114.66 1whw s GLU 119 Ca -0.07 -0.46 -0.01 0.00 -2.50 0.00 0.00 54.97 51.93 1whw s GLU 119 Cb -0.07 -3.69 0.18 0.00 0.00 0.00 0.00 34.13 30.55 1whw s GLU 119 CO -0.09 -0.29 0.59 0.00 0.02 0.00 0.00 175.26 175.49 1whw s ALA 120 N 1.73 -2.19 -0.18 6.30 0.00 -1.26 -5.14 121.76 121.03 1whw s ALA 120 Ca 0.07 1.82 0.01 0.00 0.00 0.00 0.00 51.96 53.85 1whw s ALA 120 Cb -0.17 -2.13 0.04 0.00 0.00 0.00 0.00 23.12 20.86 1whw s ALA 120 CO 0.10 -1.31 -0.11 -1.12 0.00 0.00 0.00 175.76 173.32 1whw s SER 121 N 2.84 3.11 -0.21 0.00 0.01 -1.26 -5.10 113.70 113.10 1whw s SER 121 Ca 0.20 -0.73 -0.32 0.00 1.31 0.00 0.00 55.95 56.40 1whw s SER 121 Cb -0.15 -1.20 0.15 0.00 0.21 0.00 0.00 66.02 65.04 1whw s SER 121 CO -0.21 -0.12 1.20 -1.58 0.41 0.00 0.00 173.24 172.95 1whw s GLN 122 N 1.44 0.30 -0.17 12.44 0.74 -1.26 -5.07 119.66 128.08 1whw s GLN 122 Ca 0.01 -0.03 -0.26 0.00 0.05 0.00 0.00 55.36 55.14 1whw s GLN 122 Cb -0.15 0.14 -0.23 0.00 1.10 0.00 0.00 33.01 33.87 1whw s GLN 122 CO -0.09 -0.11 0.53 0.66 -0.55 0.00 0.00 175.29 175.72 1whw h SER 123 N 2.13 0.00 -0.58 6.67 4.64 -2.10 -3.50 113.55 120.81 1whw h SER 123 Ca -0.11 -0.78 0.00 0.00 -0.47 0.00 0.00 61.79 60.43 1whw h SER 123 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1whw h SER 123 CO 0.24 1.21 0.00 0.61 -0.87 0.00 0.00 176.83 178.02 1whw n GLY 124 N 1.54 0.51 3.77 -0.77 0.00 -1.26 -5.07 105.19 103.91 1whw n GLY 124 Ca -0.19 -0.59 -0.39 0.00 0.00 0.00 0.00 46.02 44.86 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 -1.53 4.07 -0.21 1.61 0.04 -1.26 -5.05 135.00 132.67 1whw s PRO 125 Ca 0.00 1.90 -0.23 0.00 0.04 0.00 0.00 61.00 62.71 1whw s PRO 125 Cb 0.00 -2.72 0.06 0.00 0.04 0.00 0.00 34.50 31.88 1whw s PRO 125 CO 0.00 -0.32 0.63 -1.12 0.04 0.00 0.00 177.00 176.23 1whw s SER 126 N -1.04 -0.65 -0.23 6.66 0.01 -1.26 -5.15 113.70 112.03 1whw s SER 126 Ca 0.56 1.18 -0.05 0.00 1.31 0.00 0.00 55.95 58.96 1whw s SER 126 Cb -0.32 1.19 0.12 0.00 0.21 0.00 0.00 66.02 67.21 1whw s SER 126 CO 0.41 -0.27 0.44 -0.55 0.41 0.00 0.00 173.24 173.68 1whw s SER 127 N 0.11 -0.27 0.00 2.44 0.15 -1.26 -5.33 113.70 109.53 1whw s SER 127 Ca -0.02 0.75 0.00 0.00 0.70 0.00 0.00 55.95 57.39 1whw s SER 127 Cb -0.04 1.43 0.00 0.00 -1.71 0.00 0.00 66.02 65.70 1whw s SER 127 CO 0.02 -0.26 0.00 0.61 1.20 0.00 0.00 173.24 174.81