#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 0.02 -0.53 1.61 0.15 -1.26 -5.09 113.70 108.60 1whw s SER 31 Ca 0.00 -0.85 -0.28 0.00 0.70 0.00 0.00 55.95 55.52 1whw s SER 31 Cb 0.00 0.44 0.01 0.00 -1.71 0.00 0.00 66.02 64.76 1whw s SER 31 CO 0.00 -0.90 1.47 -0.55 1.20 0.00 0.00 173.24 174.46 1whw s SER 32 N -2.96 6.08 0.00 5.45 0.15 -1.26 -4.80 113.70 116.35 1whw s SER 32 Ca 0.17 0.43 0.00 0.00 0.70 0.00 0.00 55.95 57.25 1whw s SER 32 Cb 0.03 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.80 1whw s SER 32 CO -0.00 -1.72 0.00 0.61 1.20 0.00 0.00 173.24 173.33 1whw n GLY 33 N 5.28 -0.71 3.47 9.45 0.00 -1.26 -4.84 105.19 116.58 1whw n GLY 33 Ca 0.14 -1.73 -0.43 0.00 0.00 0.00 0.00 46.02 44.00 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 -1.69 6.14 0.46 1.61 0.15 -1.26 -5.02 113.70 114.09 1whw s SER 34 Ca 0.00 -0.82 -0.14 0.00 0.70 0.00 0.00 55.95 55.69 1whw s SER 34 Cb 0.00 -2.18 -0.07 0.00 -1.71 0.00 0.00 66.02 62.05 1whw s SER 34 CO 0.00 -0.50 0.89 -0.44 1.20 0.00 0.00 173.24 174.39 1whw s SER 35 N 1.73 6.58 -0.22 5.45 0.01 -1.26 -5.01 113.70 120.98 1whw s SER 35 Ca 0.08 1.37 0.23 0.00 1.31 0.00 0.00 55.95 58.94 1whw s SER 35 Cb -0.18 -2.42 0.50 0.00 0.21 0.00 0.00 66.02 64.12 1whw s SER 35 CO 0.11 -0.49 1.12 0.61 0.41 0.00 0.00 173.24 175.00 1whw n GLY 36 N -1.42 1.73 3.57 3.44 0.00 -1.26 -4.97 105.19 106.28 1whw n GLY 36 Ca 0.05 -1.05 -0.41 0.00 0.00 0.00 0.00 46.02 44.60 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 -3.52 6.18 -0.40 1.61 1.04 -1.26 -3.57 113.70 113.77 1whw s SER 37 Ca 0.28 0.10 -0.03 0.00 0.48 0.00 0.00 55.95 56.78 1whw s SER 37 Cb 0.33 -2.55 0.10 0.00 0.10 0.00 0.00 66.02 64.01 1whw s SER 37 CO -0.06 -1.71 2.56 0.61 0.98 0.00 0.00 173.24 175.63 1whw n GLY 38 N 5.25 4.26 3.76 7.32 0.00 -1.10 -4.79 105.19 119.89 1whw n GLY 38 Ca 0.10 -1.64 -0.39 0.00 0.00 0.00 0.00 46.02 44.09 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 -1.70 4.77 -0.07 1.61 3.52 -1.26 -0.54 118.95 125.27 1whw s ARG 39 Ca 0.51 1.50 -0.06 0.00 -0.13 0.00 0.00 55.73 57.54 1whw s ARG 39 Cb 0.34 -3.17 0.02 0.00 -1.56 0.00 0.00 34.95 30.58 1whw s ARG 39 CO -0.15 0.43 0.18 -0.51 -0.81 0.00 0.00 175.30 174.45 1whw s LEU 40 N -1.40 1.27 -0.03 -0.88 1.43 -0.18 -4.04 118.68 114.85 1whw s LEU 40 Ca 0.43 0.37 -0.24 0.00 -1.03 0.00 0.00 54.13 53.67 1whw s LEU 40 Cb -0.25 0.62 -0.04 0.00 0.03 0.00 0.00 46.19 46.55 1whw s LEU 40 CO 0.31 -0.07 0.71 0.12 0.23 0.00 0.00 176.35 177.65 1whw s PHE 41 N 0.15 3.63 -0.06 0.29 5.36 -1.00 -2.56 117.98 123.80 1whw s PHE 41 Ca -0.00 1.30 0.02 0.00 -0.96 0.00 0.00 56.93 57.29 1whw s PHE 41 Cb -0.02 -2.79 0.01 0.00 -0.34 0.00 0.00 43.02 39.89 1whw s PHE 41 CO -0.00 0.17 -0.11 0.08 -1.46 0.00 0.00 175.22 173.90 1whw s VAL 42 N 0.47 0.99 0.23 3.12 1.01 -0.84 -2.13 120.40 123.24 1whw s VAL 42 Ca 0.37 -0.41 0.02 0.00 0.00 0.00 0.00 61.98 61.97 1whw s VAL 42 Cb -0.18 -0.91 -0.05 0.00 0.00 0.00 0.00 36.38 35.23 1whw s VAL 42 CO 0.19 0.32 0.03 0.00 0.00 0.00 0.00 175.10 175.64 1whw s ARG 43 N 0.63 1.30 -0.29 2.72 1.04 -1.25 -0.65 118.95 122.46 1whw s ARG 43 Ca -0.12 -1.67 -0.01 0.00 -1.04 0.00 0.00 55.73 52.89 1whw s ARG 43 Cb -0.15 -0.42 -0.01 0.00 -2.04 0.00 0.00 34.95 32.34 1whw s ARG 43 CO 0.03 -0.17 0.24 -1.71 -0.04 0.00 0.00 175.30 173.65 1whw n ASN 44 N -0.39 -2.55 -4.46 -2.89 2.85 0.28 -3.55 115.26 104.55 1whw n ASN 44 Ca -0.04 -0.17 -0.43 0.00 -0.11 0.00 0.00 54.58 53.83 1whw n ASN 44 Cb 0.64 -1.68 -0.07 0.00 1.24 0.00 0.00 39.78 39.91 1whw n ASN 44 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 1whw s LEU 45 N -3.33 4.93 -0.13 1.20 2.01 -0.95 -4.62 118.68 117.80 1whw s LEU 45 Ca 0.05 -0.80 -0.39 0.00 0.01 0.00 0.00 54.13 53.00 1whw s LEU 45 Cb -0.01 -2.45 -0.17 0.00 0.01 0.00 0.00 46.19 43.58 1whw s LEU 45 CO 0.19 -0.76 1.53 -0.24 1.01 0.00 0.00 176.35 178.07 1whw n SER 46 N 5.93 1.85 -0.04 2.29 2.88 -1.26 -4.14 113.62 121.13 1whw n SER 46 Ca -0.07 1.11 0.22 0.00 -1.33 0.00 0.00 58.87 58.80 1whw n SER 46 Cb 0.46 -1.13 0.70 0.00 -0.75 0.00 0.00 64.21 63.49 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 5.71 0.00 0.00 0.66 0.05 -1.95 0.43 116.97 121.87 1whw h TYR 47 Ca -0.47 0.00 -0.02 0.00 0.05 0.00 0.00 58.73 58.29 1whw h TYR 47 Cb 1.34 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 39.07 1whw h TYR 47 CO 0.68 0.00 -0.08 1.79 -1.05 0.00 0.00 178.16 179.50 1whw h THR 48 N 0.00 0.26 -4.10 -2.88 1.35 -1.97 -3.44 112.91 102.13 1whw h THR 48 Ca 0.29 -0.59 -0.46 0.00 -0.55 0.00 0.00 66.41 65.10 1whw h THR 48 Cb 1.18 1.47 0.00 0.00 -1.73 0.00 0.00 68.15 69.08 1whw h THR 48 CO -0.00 0.08 0.36 -0.44 -0.25 0.00 0.00 175.52 175.26 1whw s SER 49 N -5.84 6.67 0.45 5.36 0.01 0.15 -5.08 113.70 115.42 1whw s SER 49 Ca -0.01 1.72 0.07 0.00 1.31 0.00 0.00 55.95 59.04 1whw s SER 49 Cb 0.11 -2.54 -0.02 0.00 0.21 0.00 0.00 66.02 63.78 1whw s SER 49 CO 0.56 -0.55 0.25 -0.44 0.41 0.00 0.00 173.24 173.47 1whw s SER 50 N -2.39 4.56 0.27 2.44 0.01 -1.26 -4.94 113.70 112.38 1whw s SER 50 Ca 0.62 -1.10 0.02 0.00 1.31 0.00 0.00 55.95 56.81 1whw s SER 50 Cb -0.11 -0.22 0.37 0.00 0.21 0.00 0.00 66.02 66.27 1whw s SER 50 CO 0.20 -0.71 1.69 -0.08 0.41 0.00 0.00 173.24 174.75 1whw h GLU 51 N 1.19 0.46 0.71 12.44 4.81 -1.97 -3.14 114.58 129.07 1whw h GLU 51 Ca -0.41 -0.19 -0.03 0.00 -0.13 0.00 0.00 59.36 58.59 1whw h GLU 51 Cb 1.27 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.64 1whw h GLU 51 CO 0.65 0.72 -0.36 1.49 -0.73 0.00 0.00 179.01 180.79 1whw h GLU 52 N 0.39 -0.94 -0.56 1.92 4.81 -2.01 -2.69 114.58 115.51 1whw h GLU 52 Ca 0.05 0.06 0.10 0.00 -0.13 0.00 0.00 59.36 59.45 1whw h GLU 52 Cb 0.75 0.21 -0.11 0.00 0.63 0.00 0.00 28.75 30.23 1whw h GLU 52 CO 0.06 -0.63 -0.31 0.38 -0.73 0.00 0.00 179.01 177.78 1whw h ASP 53 N -0.98 -1.06 -0.46 1.04 2.03 -1.97 -1.14 116.42 113.87 1whw h ASP 53 Ca -0.10 0.22 0.09 0.00 -0.73 0.00 0.00 57.03 56.50 1whw h ASP 53 Cb 0.76 0.54 -0.10 0.00 -0.83 0.00 0.00 39.33 39.70 1whw h ASP 53 CO 0.15 -0.29 -0.35 -0.07 -1.03 0.00 0.00 179.24 177.64 1whw h LEU 54 N -0.16 -1.18 -0.58 0.15 3.38 -1.49 0.21 115.31 115.64 1whw h LEU 54 Ca 0.23 0.21 0.11 0.00 0.09 0.00 0.00 57.88 58.52 1whw h LEU 54 Cb 0.54 0.56 -0.11 0.00 0.09 0.00 0.00 40.66 41.73 1whw h LEU 54 CO -0.65 -0.33 -0.31 -0.33 0.09 0.00 0.00 178.44 176.91 1whw h GLU 55 N -0.24 -0.14 0.49 1.13 5.08 -0.88 -1.45 114.58 118.57 1whw h GLU 55 Ca 0.18 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.53 1whw h GLU 55 Cb 0.55 0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1whw h GLU 55 CO -0.59 -0.10 -0.23 0.87 -1.00 0.00 0.00 179.01 177.96 1whw h LYS 56 N -0.15 -0.63 -0.32 2.33 6.56 -0.86 0.57 116.57 124.08 1whw h LYS 56 Ca 0.24 0.04 0.03 0.00 -1.06 0.00 0.00 60.65 59.90 1whw h LYS 56 Cb 0.54 0.14 -0.04 0.00 -0.57 0.00 0.00 32.23 32.31 1whw h LYS 56 CO -0.67 -0.38 -0.19 -0.11 -2.06 0.00 0.00 179.45 176.05 1whw n LEU 57 N -5.34 -0.34 -0.05 2.94 7.94 0.63 -1.47 117.00 121.31 1whw n LEU 57 Ca -0.12 1.24 -0.12 0.00 -1.11 0.00 0.00 56.01 55.91 1whw n LEU 57 Cb 0.29 -0.41 -0.06 0.00 0.53 0.00 0.00 43.42 43.77 1whw n LEU 57 CO 0.35 -0.80 0.77 -0.26 -1.11 0.00 0.00 177.39 176.34 1whw h PHE 58 N 0.00 0.29 -0.79 1.96 0.04 -1.34 -3.05 116.94 114.06 1whw h PHE 58 Ca 0.05 -0.05 0.31 0.00 2.80 0.00 0.00 57.97 61.08 1whw h PHE 58 Cb 0.13 -0.08 -0.14 0.00 2.20 0.00 0.00 35.95 38.06 1whw h PHE 58 CO -0.96 0.46 0.34 0.45 -0.60 0.00 0.00 178.31 178.01 1whw n SER 59 N -4.77 0.20 -0.18 2.17 2.88 0.20 0.11 113.62 114.24 1whw n SER 59 Ca -0.05 1.31 -0.03 0.00 -1.33 0.00 0.00 58.87 58.78 1whw n SER 59 Cb 0.20 -0.61 0.04 0.00 -0.75 0.00 0.00 64.21 63.09 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 -0.61 -1.46 0.00 -1.14 -0.61 119.26 117.29 1whw h ALA 60 Ca 0.63 0.20 0.01 0.00 0.00 0.00 0.00 54.91 55.75 1whw h ALA 60 Cb 1.62 0.49 -0.03 0.00 0.00 0.00 0.00 17.79 19.86 1whw h ALA 60 CO -0.63 -0.49 0.39 1.88 0.00 0.00 0.00 179.25 180.40 1whw h TYR 61 N -0.05 0.74 -2.20 0.00 0.05 0.63 -3.47 116.97 112.67 1whw h TYR 61 Ca 0.26 0.02 0.21 0.00 0.05 0.00 0.00 58.73 59.26 1whw h TYR 61 Cb 0.44 -0.25 -0.08 0.00 1.01 0.00 0.00 36.73 37.86 1whw h TYR 61 CO -0.49 0.45 0.58 0.20 -1.05 0.00 0.00 178.16 177.85 1whw s GLY 62 N -2.78 -0.20 -0.30 3.88 0.00 -0.24 -4.87 107.32 102.82 1whw s GLY 62 Ca -0.13 0.14 -0.29 0.00 0.00 0.00 0.00 44.72 44.44 1whw s GLY 62 CO 0.76 0.56 1.66 2.56 0.00 0.00 0.00 173.10 178.64 1whw s PRO 63 N -2.89 3.57 0.12 2.90 0.04 -1.26 -3.97 135.00 133.51 1whw s PRO 63 Ca 0.15 1.45 -0.31 0.00 0.04 0.00 0.00 61.00 62.33 1whw s PRO 63 Cb -0.00 -4.10 -0.08 0.00 0.04 0.00 0.00 34.50 30.35 1whw s PRO 63 CO 0.02 -1.57 1.43 -0.51 0.04 0.00 0.00 177.00 176.41 1whw s LEU 64 N 5.93 4.37 -0.05 -3.56 1.43 -1.26 -1.79 118.68 123.75 1whw s LEU 64 Ca 0.73 2.38 0.00 0.00 -1.03 0.00 0.00 54.13 56.21 1whw s LEU 64 Cb -0.22 -3.59 -0.26 0.00 0.03 0.00 0.00 46.19 42.15 1whw s LEU 64 CO 0.32 -0.70 0.65 -1.28 0.23 0.00 0.00 176.35 175.57 1whw h SER 65 N 6.91 0.29 -4.71 2.29 0.87 -0.50 -3.44 113.55 115.25 1whw h SER 65 Ca -0.42 -0.53 -0.03 0.00 -1.23 0.00 0.00 61.79 59.58 1whw h SER 65 Cb 1.21 -0.10 -0.20 0.00 -0.44 0.00 0.00 62.40 62.87 1whw h SER 65 CO 0.88 1.46 0.25 -0.70 -0.53 0.00 0.00 176.83 178.18 1whw s GLU 66 N -2.59 0.95 0.02 2.24 2.12 -1.00 -4.99 118.70 115.45 1whw s GLU 66 Ca -0.12 0.33 0.04 0.00 0.36 0.00 0.00 54.97 55.58 1whw s GLU 66 Cb 0.07 0.45 -0.02 0.00 0.26 0.00 0.00 34.13 34.89 1whw s GLU 66 CO 0.82 -0.28 -0.13 -1.17 -0.54 0.00 0.00 175.26 173.96 1whw s LEU 67 N -0.98 2.12 -0.31 2.70 2.96 -1.26 -1.70 118.68 122.22 1whw s LEU 67 Ca -0.08 -0.38 0.00 0.00 -0.22 0.00 0.00 54.13 53.45 1whw s LEU 67 Cb -0.01 -0.59 0.10 0.00 0.50 0.00 0.00 46.19 46.19 1whw s LEU 67 CO 0.07 0.06 0.08 -2.28 -1.32 0.00 0.00 176.35 172.96 1whw s HIS 68 N -0.68 2.08 -0.51 5.38 5.65 -0.89 -5.02 115.29 121.30 1whw s HIS 68 Ca 0.02 -1.93 0.00 0.00 0.25 0.00 0.00 55.06 53.41 1whw s HIS 68 Cb -0.07 -1.90 0.13 0.00 -1.18 0.00 0.00 32.58 29.57 1whw s HIS 68 CO 0.01 -0.87 0.28 -0.47 -0.65 0.00 0.00 174.74 173.04 1whw s TYR 69 N 1.49 3.43 0.27 3.88 5.04 -1.26 -2.49 117.35 127.71 1whw s TYR 69 Ca 0.09 -2.84 -0.29 0.00 -2.44 0.00 0.00 57.07 51.59 1whw s TYR 69 Cb -0.18 -3.05 -0.10 0.00 0.35 0.00 0.00 41.96 38.98 1whw s TYR 69 CO -0.20 -0.85 1.25 -1.25 -1.34 0.00 0.00 175.55 173.16 1whw s PRO 70 N 0.25 4.44 -0.03 4.97 0.04 -1.26 -5.04 135.00 138.37 1whw s PRO 70 Ca 0.14 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.24 1whw s PRO 70 Cb -0.22 -3.15 0.03 0.00 0.04 0.00 0.00 34.50 31.20 1whw s PRO 70 CO -0.03 -0.11 0.02 0.42 0.04 0.00 0.00 177.00 177.33 1whw s ILE 71 N -0.68 0.07 0.11 0.56 -1.09 -1.26 -4.14 121.20 114.76 1whw s ILE 71 Ca 0.51 0.16 -0.31 0.00 -2.23 0.00 0.00 60.65 58.77 1whw s ILE 71 Cb -0.37 -0.19 -0.10 0.00 -1.58 0.00 0.00 42.46 40.23 1whw s ILE 71 CO 0.45 0.12 1.80 -1.81 -1.23 0.00 0.00 174.94 174.27 1whw s ASP 72 N 1.11 6.46 0.00 3.58 1.01 -0.42 -4.83 116.67 123.58 1whw s ASP 72 Ca -0.09 2.70 0.18 0.00 0.71 0.00 0.00 52.55 56.05 1whw s ASP 72 Cb -0.13 -2.56 1.02 0.00 1.01 0.00 0.00 42.92 42.26 1whw s ASP 72 CO -0.02 -0.98 1.49 -0.24 0.21 0.00 0.00 175.17 175.63 1whw n SER 73 N 5.72 0.00 -0.10 0.27 2.88 -1.26 0.68 113.62 121.82 1whw n SER 73 Ca 0.17 -0.39 -0.16 0.00 -1.33 0.00 0.00 58.87 57.16 1whw n SER 73 Cb 0.39 -0.09 -0.05 0.00 -0.75 0.00 0.00 64.21 63.71 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whw n LEU 74 N -1.09 1.80 -0.34 2.46 4.77 -1.26 -4.59 117.00 118.75 1whw n LEU 74 Ca 0.12 0.30 0.13 0.00 -0.03 0.00 0.00 56.01 56.54 1whw n LEU 74 Cb 0.09 -0.71 0.39 0.00 -2.33 0.00 0.00 43.42 40.85 1whw n LEU 74 CO 0.11 0.05 0.69 0.35 -1.33 0.00 0.00 177.39 177.26 1whw n THR 75 N -4.24 0.00 -3.12 -5.08 -2.24 -1.21 -4.93 114.28 93.45 1whw n THR 75 Ca -0.29 -0.18 -0.21 0.00 -2.27 0.00 0.00 64.05 61.11 1whw n THR 75 Cb 0.63 0.51 0.00 0.00 -2.10 0.00 0.00 70.33 69.37 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 -0.34 -3.36 -4.03 -0.78 4.76 0.22 -4.94 118.16 109.68 1whw n LYS 76 Ca 0.14 0.55 -0.11 0.00 -2.87 0.00 0.00 58.31 56.02 1whw n LYS 76 Cb 0.36 -5.26 -0.11 0.00 -1.84 0.00 0.00 35.03 28.19 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1whw s LYS 77 N -5.76 0.44 0.81 1.97 1.02 -1.23 -4.85 119.74 112.14 1whw s LYS 77 Ca 0.30 -0.74 -0.11 0.00 0.02 0.00 0.00 55.97 55.45 1whw s LYS 77 Cb -0.16 -0.07 0.08 0.00 -0.52 0.00 0.00 37.83 37.16 1whw s LYS 77 CO 0.37 -0.01 1.09 -1.25 -0.92 0.00 0.00 175.35 174.64 1whw s PRO 78 N -1.74 1.97 0.00 -1.68 0.04 -1.26 -1.30 135.00 131.03 1whw s PRO 78 Ca -0.11 1.07 0.27 0.00 0.04 0.00 0.00 61.00 62.27 1whw s PRO 78 Cb -0.08 -1.87 0.84 0.00 0.04 0.00 0.00 34.50 33.42 1whw s PRO 78 CO -0.01 -1.81 1.62 1.63 0.04 0.00 0.00 177.00 178.46 1whw n LYS 79 N -3.63 0.89 -0.56 4.56 4.01 -1.26 -4.88 118.16 117.29 1whw n LYS 79 Ca 0.08 -0.50 0.00 0.00 -0.51 0.00 0.00 58.31 57.38 1whw n LYS 79 Cb 0.54 -1.49 0.00 0.00 -0.51 0.00 0.00 35.03 33.57 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 1.32 1.09 3.51 0.72 0.00 -1.26 -4.91 105.19 105.66 1whw n GLY 80 Ca 0.13 -0.17 -0.14 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.20 -0.54 0.21 1.61 -0.12 -1.26 0.10 117.98 115.78 1whw s PHE 81 Ca 0.00 0.76 -0.23 0.00 -0.05 0.00 0.00 56.93 57.41 1whw s PHE 81 Cb 0.00 0.46 0.05 0.00 -0.63 0.00 0.00 43.02 42.90 1whw s PHE 81 CO 0.00 -0.60 0.76 0.00 -0.05 0.00 0.00 175.22 175.33 1whw s ALA 82 N -1.93 -1.44 -0.17 1.99 0.00 0.17 -4.46 121.76 115.92 1whw s ALA 82 Ca -0.05 0.05 0.00 0.00 0.00 0.00 0.00 51.96 51.97 1whw s ALA 82 Cb -0.00 0.78 0.03 0.00 0.00 0.00 0.00 23.12 23.93 1whw s ALA 82 CO 0.01 -0.96 -0.12 -0.06 0.00 0.00 0.00 175.76 174.64 1whw s PHE 83 N -3.68 2.23 -0.15 0.00 0.40 -1.04 -1.98 117.98 113.76 1whw s PHE 83 Ca 0.09 -1.35 -0.06 0.00 -0.60 0.00 0.00 56.93 55.00 1whw s PHE 83 Cb -0.04 -1.59 -0.04 0.00 0.51 0.00 0.00 43.02 41.86 1whw s PHE 83 CO 0.01 -0.69 0.07 0.08 0.70 0.00 0.00 175.22 175.38 1whw s VAL 84 N 1.46 4.90 -0.23 -0.44 1.01 -1.06 -2.09 120.40 123.96 1whw s VAL 84 Ca 0.02 -0.00 0.02 0.00 0.00 0.00 0.00 61.98 62.02 1whw s VAL 84 Cb -0.14 -3.17 0.05 0.00 0.00 0.00 0.00 36.38 33.12 1whw s VAL 84 CO -0.09 0.52 -0.11 -0.89 0.00 0.00 0.00 175.10 174.53 1whw s THR 85 N -0.20 1.89 0.10 3.92 2.01 -0.69 -1.01 115.64 121.67 1whw s THR 85 Ca 0.08 -1.30 -0.23 0.00 0.31 0.00 0.00 61.69 60.56 1whw s THR 85 Cb -0.12 -1.98 -0.07 0.00 0.01 0.00 0.00 72.50 70.34 1whw s THR 85 CO 0.01 0.09 0.69 -0.36 -0.69 0.00 0.00 174.62 174.36 1whw s PHE 86 N 1.26 3.82 0.19 4.92 0.40 0.29 0.22 117.98 129.09 1whw s PHE 86 Ca -0.04 1.45 -0.13 0.00 -0.60 0.00 0.00 56.93 57.60 1whw s PHE 86 Cb -0.18 -2.68 0.22 0.00 0.51 0.00 0.00 43.02 40.89 1whw s PHE 86 CO -0.07 0.48 1.68 1.98 0.70 0.00 0.00 175.22 179.99 1whw h MET 87 N 4.78 0.12 -6.65 0.44 4.05 -1.65 -2.91 114.93 113.11 1whw h MET 87 Ca -0.47 -0.01 -0.67 0.00 -0.28 0.00 0.00 59.70 58.27 1whw h MET 87 Cb 1.21 -0.03 -0.18 0.00 -0.80 0.00 0.00 31.60 31.80 1whw h MET 87 CO 0.66 0.08 -0.78 -0.06 0.23 0.00 0.00 176.91 177.05 1whw s PHE 88 N -6.16 2.61 0.18 1.39 0.40 -1.26 -4.59 117.98 110.55 1whw s PHE 88 Ca -0.13 -0.22 -0.06 0.00 -0.60 0.00 0.00 56.93 55.91 1whw s PHE 88 Cb 0.17 -1.38 0.08 0.00 0.51 0.00 0.00 43.02 42.39 1whw s PHE 88 CO 0.73 0.40 1.53 -1.00 0.70 0.00 0.00 175.22 177.57 1whw h PRO 89 N 3.71 0.76 -0.63 0.24 0.13 -1.81 -2.85 132.00 131.55 1whw h PRO 89 Ca -0.49 -0.40 0.13 0.00 -0.87 0.00 0.00 66.00 64.37 1whw h PRO 89 Cb 1.17 0.01 -0.11 0.00 0.13 0.00 0.00 31.00 32.20 1whw h PRO 89 CO 0.48 1.02 -0.03 1.05 -0.23 0.00 0.00 178.00 180.29 1whw h GLU 90 N 0.62 0.09 0.02 0.86 4.11 -1.96 0.19 114.58 118.51 1whw h GLU 90 Ca 0.05 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.47 1whw h GLU 90 Cb 0.96 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.19 1whw h GLU 90 CO 0.09 0.06 -0.01 0.45 0.07 0.00 0.00 179.01 179.66 1whw h HIS 91 N 0.09 -0.03 -1.12 2.06 3.86 -1.89 -2.94 115.15 115.19 1whw h HIS 91 Ca 0.33 -0.00 0.31 0.00 -1.16 0.00 0.00 60.37 59.85 1whw h HIS 91 Cb 0.53 0.01 -0.06 0.00 1.06 0.00 0.00 27.41 28.95 1whw h HIS 91 CO -0.40 0.49 0.78 0.00 0.86 0.00 0.00 177.93 179.66 1whw h ALA 92 N 0.39 2.83 -0.08 2.45 0.00 -1.14 0.17 119.26 123.88 1whw h ALA 92 Ca -0.00 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.76 1whw h ALA 92 Cb 0.53 0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.40 1whw h ALA 92 CO 0.01 -1.19 -0.49 0.28 0.00 0.00 0.00 179.25 177.86 1whw h VAL 93 N 0.12 1.39 -0.89 0.00 2.07 -0.91 -2.72 116.25 115.30 1whw h VAL 93 Ca 0.56 -1.86 0.05 0.00 0.82 0.00 0.00 66.70 66.27 1whw h VAL 93 Cb 2.00 2.29 -0.06 0.00 -1.52 0.00 0.00 31.29 34.00 1whw h VAL 93 CO -0.10 0.55 0.57 0.50 0.02 0.00 0.00 177.57 179.11 1whw h LYS 94 N 0.03 1.04 -0.41 1.57 3.64 -0.51 -1.26 116.57 120.67 1whw h LYS 94 Ca -0.04 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.21 1whw h LYS 94 Cb 1.15 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.72 1whw h LYS 94 CO 0.10 0.69 -0.01 0.00 -2.27 0.00 0.00 179.45 177.96 1whw h ALA 95 N 1.39 0.55 0.00 5.00 0.00 -1.38 -2.22 119.26 122.61 1whw h ALA 95 Ca 0.37 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1whw h ALA 95 Cb 0.09 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 1whw h ALA 95 CO -0.15 0.34 -0.05 -0.92 0.00 0.00 0.00 179.25 178.48 1whw h TYR 96 N 0.55 0.00 0.04 0.00 3.20 -1.09 0.98 116.97 120.65 1whw h TYR 96 Ca 0.12 0.00 -0.25 0.00 3.14 0.00 0.00 58.73 61.73 1whw h TYR 96 Cb 0.49 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.73 1whw h TYR 96 CO 0.04 0.05 -1.27 0.00 -1.64 0.00 0.00 178.16 175.33 1whw h ALA 97 N 1.95 0.38 0.00 1.82 0.00 -0.83 -3.27 119.26 119.31 1whw h ALA 97 Ca -0.00 -1.05 -0.03 0.00 0.00 0.00 0.00 54.91 53.83 1whw h ALA 97 Cb 0.31 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1whw h ALA 97 CO 0.01 1.25 -0.99 0.39 0.00 0.00 0.00 179.25 179.91 1whw n GLU 98 N -3.34 0.52 -0.02 0.00 -0.58 -0.85 -4.69 120.64 111.68 1whw n GLU 98 Ca -0.08 0.28 -0.07 0.00 -0.42 0.00 0.00 57.16 56.87 1whw n GLU 98 Cb 0.99 -1.49 -0.04 0.00 -0.57 0.00 0.00 31.44 30.33 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 0.00 0.00 2.62 2.07 0.74 -3.40 116.25 117.29 1whw h VAL 99 Ca -0.04 0.00 -0.29 0.00 0.82 0.00 0.00 66.70 67.19 1whw h VAL 99 Cb 0.94 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 30.63 1whw h VAL 99 CO -0.02 0.00 1.40 -0.67 0.02 0.00 0.00 177.57 178.30 1whw n ASP 100 N -3.86 -0.63 0.00 0.57 2.03 -1.23 0.20 116.55 113.62 1whw n ASP 100 Ca -0.02 -0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.07 1whw n ASP 100 Cb 0.17 -0.48 0.00 0.00 -0.72 0.00 0.00 41.12 40.09 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 4.22 1.46 3.96 0.27 0.00 -0.93 -4.90 105.19 109.27 1whw n GLY 101 Ca 0.49 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.29 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 3.01 -0.09 1.61 -2.07 0.52 -4.88 119.66 117.60 1whw s GLN 102 Ca 0.00 -0.63 0.04 0.00 -1.82 0.00 0.00 55.36 52.95 1whw s GLN 102 Cb 0.00 -2.60 -0.01 0.00 -1.09 0.00 0.00 33.01 29.31 1whw s GLN 102 CO 0.00 -0.26 -0.21 0.08 -1.32 0.00 0.00 175.29 173.58 1whw s VAL 103 N -2.51 2.38 -0.20 3.63 1.01 -1.26 -0.46 120.40 122.99 1whw s VAL 103 Ca 0.49 -0.93 -0.01 0.00 0.00 0.00 0.00 61.98 61.53 1whw s VAL 103 Cb -0.10 -1.92 0.06 0.00 0.00 0.00 0.00 36.38 34.42 1whw s VAL 103 CO 0.37 0.56 -0.02 0.12 0.00 0.00 0.00 175.10 176.13 1whw s PHE 104 N 0.06 1.70 -1.34 5.22 5.36 -0.60 -4.79 117.98 123.59 1whw s PHE 104 Ca -0.09 -1.24 -0.08 0.00 -0.96 0.00 0.00 56.93 54.56 1whw s PHE 104 Cb -0.15 -1.30 0.01 0.00 -0.34 0.00 0.00 43.02 41.24 1whw s PHE 104 CO 0.06 -0.67 1.16 1.04 -1.46 0.00 0.00 175.22 175.35 1whw n GLN 105 N 4.87 -7.83 -1.98 10.12 1.13 -1.26 -1.82 117.38 120.61 1whw n GLN 105 Ca -0.11 0.82 -0.11 0.00 -1.94 0.00 0.00 57.00 55.67 1whw n GLN 105 Cb 0.46 -5.86 -0.02 0.00 0.11 0.00 0.00 30.24 24.93 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 -1.93 0.25 2.84 1.08 0.00 -1.26 -4.91 105.19 101.25 1whw n GLY 106 Ca -0.02 -0.45 -0.28 0.00 0.00 0.00 0.00 46.02 45.27 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 1.14 0.10 1.61 1.81 -0.75 -5.07 118.95 113.65 1whw s ARG 107 Ca 0.00 -0.60 -0.31 0.00 -1.72 0.00 0.00 55.73 53.10 1whw s ARG 107 Cb 0.00 -2.19 -0.10 0.00 -0.45 0.00 0.00 34.95 32.21 1whw s ARG 107 CO 0.00 -0.56 1.80 -1.64 -0.68 0.00 0.00 175.30 174.22 1whw s MET 108 N 1.66 4.15 -0.25 3.54 -1.94 -1.26 -1.55 119.30 123.65 1whw s MET 108 Ca -0.02 2.53 -0.13 0.00 -1.71 0.00 0.00 55.69 56.36 1whw s MET 108 Cb -0.17 -3.65 -0.04 0.00 2.01 0.00 0.00 34.83 32.98 1whw s MET 108 CO -0.07 -0.83 0.29 -0.51 -0.01 0.00 0.00 175.02 173.89 1whw s LEU 109 N 2.88 4.07 -0.47 -0.03 1.43 0.39 -4.60 118.68 122.36 1whw s LEU 109 Ca 0.80 0.23 -0.08 0.00 -1.03 0.00 0.00 54.13 54.05 1whw s LEU 109 Cb -0.44 -2.31 0.12 0.00 0.03 0.00 0.00 46.19 43.59 1whw s LEU 109 CO 0.36 -0.08 0.33 -1.00 0.23 0.00 0.00 176.35 176.19 1whw s HIS 110 N 1.64 3.46 -0.19 0.29 3.76 -1.23 -2.19 115.29 120.84 1whw s HIS 110 Ca 0.12 -2.01 -0.20 0.00 -0.15 0.00 0.00 55.06 52.82 1whw s HIS 110 Cb -0.15 -3.44 -0.03 0.00 1.11 0.00 0.00 32.58 30.06 1whw s HIS 110 CO 0.09 -0.99 0.58 0.08 -0.85 0.00 0.00 174.74 173.65 1whw s VAL 111 N 1.25 5.06 0.03 -0.90 1.01 -1.26 -3.75 120.40 121.85 1whw s VAL 111 Ca 0.07 1.10 0.07 0.00 0.00 0.00 0.00 61.98 63.22 1whw s VAL 111 Cb -0.25 -3.91 -0.03 0.00 0.00 0.00 0.00 36.38 32.19 1whw s VAL 111 CO -0.02 0.16 -0.17 -0.76 0.00 0.00 0.00 175.10 174.31 1whw s LEU 112 N 1.66 2.67 0.10 3.92 2.01 -0.91 -4.79 118.68 123.34 1whw s LEU 112 Ca 0.27 -0.38 -0.31 0.00 0.01 0.00 0.00 54.13 53.72 1whw s LEU 112 Cb -0.16 -1.55 -0.07 0.00 0.01 0.00 0.00 46.19 44.42 1whw s LEU 112 CO 0.11 0.26 1.37 -2.16 1.01 0.00 0.00 176.35 176.94 1whw s PRO 113 N -1.40 4.33 0.04 1.29 0.04 -1.26 -2.38 135.00 135.66 1whw s PRO 113 Ca 0.15 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.26 1whw s PRO 113 Cb -0.11 -3.30 -0.02 0.00 0.04 0.00 0.00 34.50 31.12 1whw s PRO 113 CO 0.05 -0.44 -0.13 0.45 0.04 0.00 0.00 177.00 176.98 1whw s SER 114 N 1.20 1.48 0.13 6.66 0.15 -1.26 -4.92 113.70 117.14 1whw s SER 114 Ca 0.64 -0.45 -0.02 0.00 0.70 0.00 0.00 55.95 56.82 1whw s SER 114 Cb -0.35 -0.08 -0.03 0.00 -1.71 0.00 0.00 66.02 63.84 1whw s SER 114 CO 0.30 -0.00 0.09 0.42 1.20 0.00 0.00 173.24 175.24 1whw s THR 115 N -0.88 0.11 -0.02 6.45 -4.23 -1.26 -4.62 115.64 111.18 1whw s THR 115 Ca -0.00 -1.80 -0.30 0.00 -1.18 0.00 0.00 61.69 58.41 1whw s THR 115 Cb -0.08 -1.94 -0.07 0.00 1.34 0.00 0.00 72.50 71.75 1whw s THR 115 CO 0.01 -0.50 1.73 -0.63 -0.54 0.00 0.00 174.62 174.70 1whw s ILE 116 N -4.02 3.40 -0.28 2.99 -1.09 -1.26 -4.94 121.20 116.00 1whw s ILE 116 Ca 0.21 0.52 -0.29 0.00 -2.23 0.00 0.00 60.65 58.86 1whw s ILE 116 Cb 0.07 -3.33 -0.00 0.00 -1.58 0.00 0.00 42.46 37.61 1whw s ILE 116 CO 0.00 -0.04 1.33 -0.75 -1.23 0.00 0.00 174.94 174.25 1whw s LYS 117 N 4.03 3.92 -0.29 2.79 2.20 -1.26 -4.96 119.74 126.17 1whw s LYS 117 Ca 0.77 1.32 -0.18 0.00 -0.36 0.00 0.00 55.97 57.52 1whw s LYS 117 Cb -0.36 -3.89 0.16 0.00 -1.51 0.00 0.00 37.83 32.23 1whw s LYS 117 CO 0.33 -1.12 1.07 0.21 -0.36 0.00 0.00 175.35 175.48 1whw s LYS 118 N 4.19 0.32 -0.28 4.03 2.36 -1.26 -5.17 119.74 123.92 1whw s LYS 118 Ca 0.58 0.50 -0.23 0.00 -2.55 0.00 0.00 55.97 54.28 1whw s LYS 118 Cb -0.18 0.09 0.11 0.00 -1.05 0.00 0.00 37.83 36.80 1whw s LYS 118 CO 0.23 -0.06 0.91 -2.00 1.55 0.00 0.00 175.35 175.98 1whw s GLU 119 N 1.03 0.59 -0.19 4.03 2.12 -1.26 -5.13 118.70 119.88 1whw s GLU 119 Ca -0.06 0.78 -0.18 0.00 0.36 0.00 0.00 54.97 55.87 1whw s GLU 119 Cb -0.04 0.25 0.05 0.00 0.26 0.00 0.00 34.13 34.65 1whw s GLU 119 CO -0.13 -0.08 0.52 0.00 -0.54 0.00 0.00 175.26 175.03 1whw s ALA 120 N 0.60 -1.29 -0.81 6.30 0.00 -1.26 -5.11 121.76 120.19 1whw s ALA 120 Ca -0.01 1.46 -0.23 0.00 0.00 0.00 0.00 51.96 53.19 1whw s ALA 120 Cb -0.05 -0.85 0.07 0.00 0.00 0.00 0.00 23.12 22.30 1whw s ALA 120 CO -0.07 -0.25 1.16 0.45 0.00 0.00 0.00 175.76 177.05 1whw s SER 121 N 0.26 6.34 -0.30 0.00 0.15 -1.26 -4.95 113.70 113.94 1whw s SER 121 Ca -0.00 -1.22 0.00 0.00 0.70 0.00 0.00 55.95 55.43 1whw s SER 121 Cb -0.04 -2.47 0.09 0.00 -1.71 0.00 0.00 66.02 61.89 1whw s SER 121 CO 0.01 -1.45 0.07 0.00 1.20 0.00 0.00 173.24 173.07 1whw s GLN 122 N 4.26 0.96 0.09 5.44 -2.07 -1.26 -5.11 119.66 121.96 1whw s GLN 122 Ca 0.32 -1.16 0.07 0.00 -1.82 0.00 0.00 55.36 52.77 1whw s GLN 122 Cb -0.09 -2.29 -0.03 0.00 -1.09 0.00 0.00 33.01 29.51 1whw s GLN 122 CO 0.02 -0.90 -0.19 -1.54 -1.32 0.00 0.00 175.29 171.36 1whw s SER 123 N 1.48 2.29 0.00 12.60 1.04 -1.26 -5.12 113.70 124.72 1whw s SER 123 Ca 0.07 -0.64 0.00 0.00 0.48 0.00 0.00 55.95 55.86 1whw s SER 123 Cb -0.18 -0.12 0.00 0.00 0.10 0.00 0.00 66.02 65.82 1whw s SER 123 CO -0.18 0.04 0.00 0.61 0.98 0.00 0.00 173.24 174.68 1whw n GLY 124 N 1.26 4.27 3.68 7.32 0.00 -1.26 -5.15 105.19 115.31 1whw n GLY 124 Ca -0.20 -0.98 -0.29 0.00 0.00 0.00 0.00 46.02 44.56 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 -3.23 0.42 0.00 1.61 0.04 -1.26 -5.03 135.00 127.54 1whw s PRO 125 Ca 0.00 0.52 0.00 0.00 0.04 0.00 0.00 61.00 61.56 1whw s PRO 125 Cb 0.00 -1.74 0.00 0.00 0.04 0.00 0.00 34.50 32.80 1whw s PRO 125 CO 0.00 -2.74 0.00 0.43 0.04 0.00 0.00 177.00 174.73 1whw n SER 126 N -4.18 1.31 -3.85 6.66 7.64 -1.26 -4.99 113.62 114.96 1whw n SER 126 Ca 0.05 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 59.63 1whw n SER 126 Cb 0.57 0.00 -0.15 0.00 -1.01 0.00 0.00 64.21 63.62 1whw n SER 126 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whw s SER 127 N -4.65 4.11 0.00 6.43 0.01 -1.26 -5.37 113.70 112.97 1whw s SER 127 Ca 0.00 -1.62 0.00 0.00 1.31 0.00 0.00 55.95 55.64 1whw s SER 127 Cb 0.00 -1.10 0.00 0.00 0.21 0.00 0.00 66.02 65.13 1whw s SER 127 CO 0.00 -0.36 0.23 0.61 0.41 0.00 0.00 173.24 174.13