#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 0.05 0.26 1.61 1.04 -1.26 -4.84 113.70 110.56 1whw s SER 31 Ca 0.00 -0.15 -0.04 0.00 0.48 0.00 0.00 55.95 56.24 1whw s SER 31 Cb 0.00 0.15 0.54 0.00 0.10 0.00 0.00 66.02 66.81 1whw s SER 31 CO 0.00 -0.20 1.63 -1.28 0.98 0.00 0.00 173.24 174.38 1whw h SER 32 N 5.15 -0.25 -1.74 7.02 0.87 -2.04 -3.42 113.55 119.15 1whw h SER 32 Ca -0.28 0.20 -0.59 0.00 -1.23 0.00 0.00 61.79 59.89 1whw h SER 32 Cb 1.20 0.33 0.16 0.00 -0.44 0.00 0.00 62.40 63.65 1whw h SER 32 CO 0.43 -0.18 -0.99 0.61 -0.53 0.00 0.00 176.83 176.17 1whw n GLY 33 N -1.41 -2.82 3.87 5.77 0.00 -1.26 -4.93 105.19 104.41 1whw n GLY 33 Ca 0.17 -0.08 -0.36 0.00 0.00 0.00 0.00 46.02 45.74 1whw n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whw s SER 34 N -0.96 6.52 -1.05 1.61 1.04 -1.26 -4.99 113.70 114.61 1whw s SER 34 Ca 0.56 0.61 -0.25 0.00 0.48 0.00 0.00 55.95 57.35 1whw s SER 34 Cb -0.55 -2.12 -0.14 0.00 0.10 0.00 0.00 66.02 63.31 1whw s SER 34 CO 0.61 0.33 2.07 -0.55 0.98 0.00 0.00 173.24 176.68 1whw s SER 35 N -1.31 4.28 0.00 7.02 0.15 -1.26 -3.60 113.70 118.98 1whw s SER 35 Ca 0.22 -1.03 0.00 0.00 0.70 0.00 0.00 55.95 55.84 1whw s SER 35 Cb -0.13 -2.58 0.00 0.00 -1.71 0.00 0.00 66.02 61.59 1whw s SER 35 CO 0.11 -3.78 0.00 0.61 1.20 0.00 0.00 173.24 171.38 1whw n GLY 36 N 6.23 0.00 3.12 9.45 0.00 -1.26 -5.01 105.19 117.71 1whw n GLY 36 Ca 0.43 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.12 1whw n GLY 36 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whw s SER 37 N 0.00 3.78 -0.33 1.61 0.01 -1.24 -4.94 113.70 112.58 1whw s SER 37 Ca 0.00 -0.94 0.14 0.00 1.31 0.00 0.00 55.95 56.46 1whw s SER 37 Cb 0.00 -1.54 0.42 0.00 0.21 0.00 0.00 66.02 65.11 1whw s SER 37 CO 0.00 -0.08 1.52 0.61 0.41 0.00 0.00 173.24 175.69 1whw n GLY 38 N 4.56 2.04 3.72 3.44 0.00 -1.23 -2.80 105.19 114.93 1whw n GLY 38 Ca -0.18 -0.23 -0.42 0.00 0.00 0.00 0.00 46.02 45.19 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 -0.15 4.50 -0.02 1.61 3.52 -1.26 -0.44 118.95 126.71 1whw s ARG 39 Ca 0.10 1.75 0.00 0.00 -0.13 0.00 0.00 55.73 57.45 1whw s ARG 39 Cb 0.44 -3.31 0.02 0.00 -1.56 0.00 0.00 34.95 30.54 1whw s ARG 39 CO -0.12 -0.11 0.01 -0.51 -0.81 0.00 0.00 175.30 173.76 1whw s LEU 40 N 0.40 1.29 -0.16 -0.88 1.43 -0.33 -4.19 118.68 116.24 1whw s LEU 40 Ca 0.54 0.01 -0.19 0.00 -1.03 0.00 0.00 54.13 53.47 1whw s LEU 40 Cb -0.29 -0.11 -0.04 0.00 0.03 0.00 0.00 46.19 45.78 1whw s LEU 40 CO 0.32 -0.09 0.52 0.12 0.23 0.00 0.00 176.35 177.44 1whw s PHE 41 N 0.83 3.44 0.03 0.29 5.36 -0.93 -2.06 117.98 124.94 1whw s PHE 41 Ca -0.07 0.86 0.05 0.00 -0.96 0.00 0.00 56.93 56.80 1whw s PHE 41 Cb -0.11 -2.63 -0.02 0.00 -0.34 0.00 0.00 43.02 39.92 1whw s PHE 41 CO -0.02 0.02 -0.14 0.08 -1.46 0.00 0.00 175.22 173.70 1whw s VAL 42 N 1.18 1.07 0.28 3.12 1.01 -1.02 -0.54 120.40 125.49 1whw s VAL 42 Ca 0.26 -0.91 0.03 0.00 0.00 0.00 0.00 61.98 61.36 1whw s VAL 42 Cb -0.15 -0.96 -0.03 0.00 0.00 0.00 0.00 36.38 35.24 1whw s VAL 42 CO 0.10 0.05 0.24 0.00 0.00 0.00 0.00 175.10 175.50 1whw s ARG 43 N -0.98 1.55 -0.45 2.72 1.70 -0.65 -1.65 118.95 121.20 1whw s ARG 43 Ca 0.02 -1.83 -0.00 0.00 -0.47 0.00 0.00 55.73 53.44 1whw s ARG 43 Cb -0.07 0.32 -0.00 0.00 -0.57 0.00 0.00 34.95 34.62 1whw s ARG 43 CO 0.01 -0.56 0.37 -1.71 -1.08 0.00 0.00 175.30 172.33 1whw n ASN 44 N -1.03 -2.18 -4.77 -2.89 5.15 0.01 -2.19 115.26 107.37 1whw n ASN 44 Ca 0.05 -0.24 -0.38 0.00 -0.60 0.00 0.00 54.58 53.41 1whw n ASN 44 Cb 0.64 -2.25 -0.06 0.00 -0.53 0.00 0.00 39.78 37.57 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 -3.67 4.37 0.06 1.20 2.01 -1.21 -4.33 118.68 117.11 1whw s LEU 45 Ca 0.02 0.90 -0.31 0.00 0.01 0.00 0.00 54.13 54.75 1whw s LEU 45 Cb -0.00 -2.66 -0.06 0.00 0.01 0.00 0.00 46.19 43.48 1whw s LEU 45 CO 0.28 0.15 1.26 -0.94 1.01 0.00 0.00 176.35 178.11 1whw s SER 46 N -0.18 6.99 0.49 2.29 1.04 -1.26 -4.40 113.70 118.67 1whw s SER 46 Ca 0.25 2.08 0.23 0.00 0.48 0.00 0.00 55.95 58.99 1whw s SER 46 Cb -0.16 -2.58 1.29 0.00 0.10 0.00 0.00 66.02 64.67 1whw s SER 46 CO 0.12 -0.55 1.95 1.88 0.98 0.00 0.00 173.24 177.62 1whw h TYR 47 N 6.96 0.18 0.00 5.02 0.05 -1.97 0.40 116.97 127.61 1whw h TYR 47 Ca -0.41 0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.36 1whw h TYR 47 Cb 1.20 -0.06 -0.00 0.00 1.01 0.00 0.00 36.73 38.89 1whw h TYR 47 CO 0.68 0.06 -0.09 1.79 -1.05 0.00 0.00 178.16 179.56 1whw h THR 48 N 0.15 0.28 -4.10 -2.88 1.35 -1.98 -3.44 112.91 102.28 1whw h THR 48 Ca 0.33 -0.62 -0.49 0.00 -0.55 0.00 0.00 66.41 65.08 1whw h THR 48 Cb 1.08 1.48 0.06 0.00 -1.73 0.00 0.00 68.15 69.04 1whw h THR 48 CO -0.05 0.08 0.41 -0.55 -0.25 0.00 0.00 175.52 175.16 1whw s SER 49 N -5.87 5.92 0.23 5.36 0.15 0.14 -5.06 113.70 114.57 1whw s SER 49 Ca -0.01 2.04 0.10 0.00 0.70 0.00 0.00 55.95 58.78 1whw s SER 49 Cb 0.11 -2.57 -0.05 0.00 -1.71 0.00 0.00 66.02 61.80 1whw s SER 49 CO 0.56 -1.08 -0.17 -0.55 1.20 0.00 0.00 173.24 173.20 1whw s SER 50 N -2.00 3.02 0.49 5.45 0.15 -1.26 -4.96 113.70 114.59 1whw s SER 50 Ca 0.69 -1.01 0.31 0.00 0.70 0.00 0.00 55.95 56.65 1whw s SER 50 Cb -0.20 -0.21 1.42 0.00 -1.71 0.00 0.00 66.02 65.32 1whw s SER 50 CO 0.26 -0.07 1.76 -0.08 1.20 0.00 0.00 173.24 176.31 1whw h GLU 51 N 2.49 0.12 0.48 5.44 4.81 -1.97 -1.28 114.58 124.68 1whw h GLU 51 Ca -0.39 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 58.81 1whw h GLU 51 Cb 1.24 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.59 1whw h GLU 51 CO 0.60 0.08 -0.23 1.49 -0.73 0.00 0.00 179.01 180.22 1whw h GLU 52 N 0.13 -0.62 -0.90 1.92 4.57 -1.99 -2.08 114.58 115.60 1whw h GLU 52 Ca 0.63 0.04 0.21 0.00 -1.18 0.00 0.00 59.36 59.06 1whw h GLU 52 Cb 2.18 0.14 -0.17 0.00 -0.16 0.00 0.00 28.75 30.74 1whw h GLU 52 CO -0.14 -0.41 -0.08 -0.44 -1.18 0.00 0.00 179.01 176.75 1whw h ASP 53 N -1.11 -0.59 0.64 1.04 3.32 -1.65 -0.40 116.42 117.66 1whw h ASP 53 Ca -0.07 0.26 -0.03 0.00 0.02 0.00 0.00 57.03 57.21 1whw h ASP 53 Cb 0.49 0.48 0.01 0.00 0.22 0.00 0.00 39.33 40.53 1whw h ASP 53 CO 0.11 -0.29 -0.31 -0.07 -1.72 0.00 0.00 179.24 176.96 1whw h LEU 54 N 0.03 -0.72 -0.93 1.55 3.38 -1.48 -1.86 115.31 115.28 1whw h LEU 54 Ca 0.49 -0.01 0.13 0.00 0.09 0.00 0.00 57.88 58.58 1whw h LEU 54 Cb 0.88 0.19 -0.14 0.00 0.09 0.00 0.00 40.66 41.68 1whw h LEU 54 CO -0.87 -0.45 -0.41 -0.62 0.09 0.00 0.00 178.44 176.18 1whw n GLU 55 N -5.42 -0.27 0.41 1.13 1.02 -0.22 -0.93 120.64 116.36 1whw n GLU 55 Ca -0.13 1.42 -0.19 0.00 -0.02 0.00 0.00 57.16 58.25 1whw n GLU 55 Cb 0.36 -2.11 -0.09 0.00 -0.02 0.00 0.00 31.44 29.58 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 -0.99 -0.41 3.49 6.56 -1.35 0.44 116.57 124.31 1whw h LYS 56 Ca 0.28 0.07 0.04 0.00 -1.06 0.00 0.00 60.65 59.97 1whw h LYS 56 Cb 0.51 0.23 -0.05 0.00 -0.57 0.00 0.00 32.23 32.34 1whw h LYS 56 CO -0.91 -0.66 -0.24 -0.11 -2.06 0.00 0.00 179.45 175.47 1whw n LEU 57 N -5.54 -0.43 0.10 2.94 7.94 -0.10 -0.41 117.00 121.50 1whw n LEU 57 Ca -0.14 1.12 -0.13 0.00 -1.11 0.00 0.00 56.01 55.75 1whw n LEU 57 Cb 0.42 -0.29 -0.08 0.00 0.53 0.00 0.00 43.42 43.99 1whw n LEU 57 CO 0.38 -0.79 0.62 -0.26 -1.11 0.00 0.00 177.39 176.23 1whw h PHE 58 N 0.00 -0.23 -0.85 1.96 0.04 -1.33 -3.14 116.94 113.38 1whw h PHE 58 Ca 0.07 -0.01 0.24 0.00 2.80 0.00 0.00 57.97 61.07 1whw h PHE 58 Cb 0.17 0.08 -0.16 0.00 2.20 0.00 0.00 35.95 38.24 1whw h PHE 58 CO -0.79 0.09 0.05 0.45 -0.60 0.00 0.00 178.31 177.51 1whw n SER 59 N -5.06 -0.07 -0.36 2.17 2.88 0.15 0.51 113.62 113.85 1whw n SER 59 Ca -0.09 1.44 0.05 0.00 -1.33 0.00 0.00 58.87 58.94 1whw n SER 59 Cb 0.23 -0.54 0.13 0.00 -0.75 0.00 0.00 64.21 63.27 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 1.70 0.60 -0.94 -1.46 0.00 -0.68 0.84 119.26 119.32 1whw h ALA 60 Ca 0.53 0.37 0.00 0.00 0.00 0.00 0.00 54.91 55.82 1whw h ALA 60 Cb 1.13 0.78 -0.05 0.00 0.00 0.00 0.00 17.79 19.65 1whw h ALA 60 CO -0.79 -0.41 0.59 1.88 0.00 0.00 0.00 179.25 180.53 1whw h TYR 61 N -0.00 1.21 -2.26 0.00 0.05 -0.11 -3.47 116.97 112.39 1whw h TYR 61 Ca 0.46 0.01 0.30 0.00 0.05 0.00 0.00 58.73 59.55 1whw h TYR 61 Cb 0.71 -0.40 -0.06 0.00 1.01 0.00 0.00 36.73 37.99 1whw h TYR 61 CO -0.77 0.78 0.82 0.41 -1.05 0.00 0.00 178.16 178.35 1whw n GLY 62 N -1.30 0.31 3.71 3.88 0.00 0.29 -4.95 105.19 107.14 1whw n GLY 62 Ca 0.11 -1.07 -0.42 0.00 0.00 0.00 0.00 46.02 44.63 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 -2.02 4.34 -0.03 1.61 0.04 -1.26 -4.00 135.00 133.67 1whw s PRO 63 Ca 0.28 2.03 -0.21 0.00 0.04 0.00 0.00 61.00 63.15 1whw s PRO 63 Cb -0.01 -3.26 -0.05 0.00 0.04 0.00 0.00 34.50 31.21 1whw s PRO 63 CO 0.01 -0.41 0.59 -0.51 0.04 0.00 0.00 177.00 176.72 1whw s LEU 64 N 1.11 4.38 -0.02 -3.56 1.43 -1.26 -1.92 118.68 118.83 1whw s LEU 64 Ca 0.64 1.11 -0.01 0.00 -1.03 0.00 0.00 54.13 54.83 1whw s LEU 64 Cb -0.36 -2.91 -0.27 0.00 0.03 0.00 0.00 46.19 42.68 1whw s LEU 64 CO 0.30 0.05 0.75 -1.28 0.23 0.00 0.00 176.35 176.40 1whw h SER 65 N 5.99 0.33 -2.92 2.29 0.87 -0.26 -3.44 113.55 116.41 1whw h SER 65 Ca -0.44 -0.53 0.09 0.00 -1.23 0.00 0.00 61.79 59.69 1whw h SER 65 Cb 1.20 -0.11 -0.28 0.00 -0.44 0.00 0.00 62.40 62.77 1whw h SER 65 CO 0.71 1.45 0.55 -0.70 -0.53 0.00 0.00 176.83 178.31 1whw s GLU 66 N -2.61 0.39 0.04 2.24 2.56 -0.87 -5.01 118.70 115.45 1whw s GLU 66 Ca -0.10 0.48 0.08 0.00 0.00 0.00 0.00 54.97 55.42 1whw s GLU 66 Cb 0.07 0.19 -0.03 0.00 2.00 0.00 0.00 34.13 36.36 1whw s GLU 66 CO 0.83 -0.05 -0.21 -1.17 -0.56 0.00 0.00 175.26 174.10 1whw s LEU 67 N 0.24 2.44 -0.31 2.70 2.96 -1.26 -1.40 118.68 124.04 1whw s LEU 67 Ca 0.04 -0.49 0.00 0.00 -0.22 0.00 0.00 54.13 53.46 1whw s LEU 67 Cb -0.05 -1.43 0.10 0.00 0.50 0.00 0.00 46.19 45.31 1whw s LEU 67 CO -0.09 0.26 0.07 -2.28 -1.32 0.00 0.00 176.35 173.00 1whw s HIS 68 N -0.87 2.16 -0.53 5.38 5.65 -0.70 -5.02 115.29 121.36 1whw s HIS 68 Ca 0.13 -1.97 -0.01 0.00 0.25 0.00 0.00 55.06 53.46 1whw s HIS 68 Cb -0.10 -1.93 0.14 0.00 -1.18 0.00 0.00 32.58 29.50 1whw s HIS 68 CO 0.04 -0.87 0.32 -0.47 -0.65 0.00 0.00 174.74 173.10 1whw s TYR 69 N 1.46 3.44 0.29 3.88 5.04 -1.26 -2.12 117.35 128.09 1whw s TYR 69 Ca 0.09 -2.74 -0.29 0.00 -2.44 0.00 0.00 57.07 51.69 1whw s TYR 69 Cb -0.18 -3.12 -0.10 0.00 0.35 0.00 0.00 41.96 38.91 1whw s TYR 69 CO -0.20 -0.87 1.24 -1.25 -1.34 0.00 0.00 175.55 173.13 1whw s PRO 70 N 0.28 4.46 0.00 4.97 0.04 -1.26 -5.04 135.00 138.44 1whw s PRO 70 Ca 0.14 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.25 1whw s PRO 70 Cb -0.22 -3.13 -0.00 0.00 0.04 0.00 0.00 34.50 31.19 1whw s PRO 70 CO -0.03 -0.06 -0.04 0.42 0.04 0.00 0.00 177.00 177.32 1whw s ILE 71 N -0.95 0.34 0.41 0.56 -1.09 -1.26 -4.11 121.20 115.10 1whw s ILE 71 Ca 0.49 -0.25 -0.25 0.00 -2.23 0.00 0.00 60.65 58.40 1whw s ILE 71 Cb -0.37 -0.30 -0.08 0.00 -1.58 0.00 0.00 42.46 40.13 1whw s ILE 71 CO 0.47 0.05 1.27 -0.62 -1.23 0.00 0.00 174.94 174.88 1whw s ASP 72 N -0.22 6.29 0.00 3.58 -1.08 -0.53 -4.85 116.67 119.86 1whw s ASP 72 Ca 0.01 2.58 0.28 0.00 -0.52 0.00 0.00 52.55 54.90 1whw s ASP 72 Cb -0.02 -2.63 1.07 0.00 -1.46 0.00 0.00 42.92 39.87 1whw s ASP 72 CO -0.00 -0.86 1.78 -0.24 0.52 0.00 0.00 175.17 176.37 1whw n SER 73 N 0.03 0.29 -0.04 -0.34 2.88 -1.26 -1.83 113.62 113.35 1whw n SER 73 Ca 0.04 -0.10 -0.06 0.00 -1.33 0.00 0.00 58.87 57.42 1whw n SER 73 Cb 0.44 -0.15 -0.02 0.00 -0.75 0.00 0.00 64.21 63.73 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 -1.29 1.66 0.17 2.46 4.77 -1.26 -4.64 117.00 118.87 1whw n LEU 74 Ca 0.10 0.27 0.13 0.00 -0.03 0.00 0.00 56.01 56.47 1whw n LEU 74 Cb 0.31 -0.60 0.41 0.00 -2.33 0.00 0.00 43.42 41.21 1whw n LEU 74 CO 0.28 -0.41 0.88 0.71 -1.33 0.00 0.00 177.39 177.51 1whw h THR 75 N -0.66 0.00 -3.42 -5.08 1.35 -1.99 -3.46 112.91 99.64 1whw h THR 75 Ca -0.01 -0.58 -0.38 0.00 -0.55 0.00 0.00 66.41 64.89 1whw h THR 75 Cb 0.68 1.52 0.02 0.00 -1.73 0.00 0.00 68.15 68.64 1whw h THR 75 CO -0.01 0.00 -0.53 0.29 -0.25 0.00 0.00 175.52 175.02 1whw n LYS 76 N -2.64 -2.95 -3.93 4.72 4.76 -0.76 -4.97 118.16 112.39 1whw n LYS 76 Ca 0.03 0.90 -0.10 0.00 -2.87 0.00 0.00 58.31 56.28 1whw n LYS 76 Cb 0.39 -5.56 -0.10 0.00 -1.84 0.00 0.00 35.03 27.92 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 -5.27 0.45 0.32 1.97 1.02 -1.25 -4.80 119.74 112.18 1whw s LYS 77 Ca 0.13 -0.57 -0.28 0.00 0.02 0.00 0.00 55.97 55.26 1whw s LYS 77 Cb -0.06 0.17 -0.10 0.00 -0.52 0.00 0.00 37.83 37.33 1whw s LYS 77 CO 0.16 -0.10 1.22 -1.25 -0.92 0.00 0.00 175.35 174.46 1whw s PRO 78 N -1.73 4.41 0.38 -1.68 0.04 -1.26 -1.46 135.00 133.70 1whw s PRO 78 Ca -0.13 2.03 0.28 0.00 0.04 0.00 0.00 61.00 63.22 1whw s PRO 78 Cb -0.07 -3.06 1.25 0.00 0.04 0.00 0.00 34.50 32.67 1whw s PRO 78 CO -0.01 -0.08 1.83 0.87 0.04 0.00 0.00 177.00 179.66 1whw h LYS 79 N 3.42 0.00 0.00 4.56 1.57 -1.94 -3.45 116.57 120.74 1whw h LYS 79 Ca -0.48 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.30 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 0.65 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.94 1whw n GLY 80 N -0.34 0.93 3.54 3.86 0.00 -1.26 -4.93 105.19 106.99 1whw n GLY 80 Ca 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -1.47 -0.61 0.29 1.61 -0.71 -1.26 -0.81 117.98 115.02 1whw s PHE 81 Ca 0.00 1.09 -0.20 0.00 -1.04 0.00 0.00 56.93 56.77 1whw s PHE 81 Cb 0.00 0.41 0.03 0.00 -1.21 0.00 0.00 43.02 42.25 1whw s PHE 81 CO 0.00 -0.54 0.74 0.00 -1.34 0.00 0.00 175.22 174.08 1whw s ALA 82 N -1.05 -1.17 -0.13 1.99 0.00 -0.66 -4.34 121.76 116.40 1whw s ALA 82 Ca -0.08 -0.35 -0.00 0.00 0.00 0.00 0.00 51.96 51.52 1whw s ALA 82 Cb -0.00 0.81 0.03 0.00 0.00 0.00 0.00 23.12 23.96 1whw s ALA 82 CO 0.08 -1.03 -0.07 -0.06 0.00 0.00 0.00 175.76 174.67 1whw s PHE 83 N -3.65 1.53 -0.26 0.00 0.40 -0.90 -2.44 117.98 112.66 1whw s PHE 83 Ca 0.12 -0.82 -0.08 0.00 -0.60 0.00 0.00 56.93 55.55 1whw s PHE 83 Cb -0.06 -1.25 -0.03 0.00 0.51 0.00 0.00 43.02 42.19 1whw s PHE 83 CO 0.07 -0.54 0.10 0.08 0.70 0.00 0.00 175.22 175.63 1whw s VAL 84 N 1.69 4.51 -0.26 -0.44 1.01 -0.88 -1.72 120.40 124.32 1whw s VAL 84 Ca 0.04 -0.12 -0.05 0.00 0.00 0.00 0.00 61.98 61.85 1whw s VAL 84 Cb -0.13 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.13 1whw s VAL 84 CO -0.08 0.31 0.01 -0.89 0.00 0.00 0.00 175.10 174.45 1whw s THR 85 N 1.64 3.59 0.47 3.92 2.01 -0.50 -1.19 115.64 125.58 1whw s THR 85 Ca 0.06 -0.65 -0.03 0.00 0.31 0.00 0.00 61.69 61.38 1whw s THR 85 Cb -0.15 -2.76 -0.02 0.00 0.01 0.00 0.00 72.50 69.57 1whw s THR 85 CO 0.05 0.24 0.74 -0.36 -0.69 0.00 0.00 174.62 174.60 1whw s PHE 86 N 1.47 3.45 0.01 4.92 0.40 0.42 0.40 117.98 129.05 1whw s PHE 86 Ca 0.03 0.61 -0.19 0.00 -0.60 0.00 0.00 56.93 56.79 1whw s PHE 86 Cb -0.16 -2.29 -0.26 0.00 0.51 0.00 0.00 43.02 40.82 1whw s PHE 86 CO -0.01 -0.30 1.07 0.52 0.70 0.00 0.00 175.22 177.20 1whw h MET 87 N 0.29 0.46 -6.64 0.44 2.86 -1.68 -3.25 114.93 107.41 1whw h MET 87 Ca -0.47 -0.56 -0.67 0.00 -2.06 0.00 0.00 59.70 55.94 1whw h MET 87 Cb 1.22 0.17 -0.18 0.00 0.06 0.00 0.00 31.60 32.88 1whw h MET 87 CO 0.61 1.20 -0.78 -0.06 1.06 0.00 0.00 176.91 178.94 1whw s PHE 88 N -3.03 2.62 0.06 -0.22 0.40 -1.26 -3.86 117.98 112.68 1whw s PHE 88 Ca -0.12 -0.22 -0.18 0.00 -0.60 0.00 0.00 56.93 55.81 1whw s PHE 88 Cb 0.04 -1.39 -0.12 0.00 0.51 0.00 0.00 43.02 42.05 1whw s PHE 88 CO 0.85 0.38 1.38 -1.00 0.70 0.00 0.00 175.22 177.54 1whw h PRO 89 N 3.81 0.49 -0.76 0.24 0.13 -1.85 -2.80 132.00 131.26 1whw h PRO 89 Ca -0.49 -0.26 0.14 0.00 -0.87 0.00 0.00 66.00 64.52 1whw h PRO 89 Cb 1.17 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 32.16 1whw h PRO 89 CO 0.48 0.83 -0.25 1.05 -0.23 0.00 0.00 178.00 179.88 1whw h GLU 90 N 0.17 -0.04 -0.38 0.86 4.11 -1.97 0.11 114.58 117.44 1whw h GLU 90 Ca 0.03 0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.38 1whw h GLU 90 Cb 0.74 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 1whw h GLU 90 CO 0.05 -0.03 -0.10 0.45 0.07 0.00 0.00 179.01 179.45 1whw h HIS 91 N -0.04 0.83 -0.19 2.06 3.86 -1.92 -2.64 115.15 117.11 1whw h HIS 91 Ca 0.34 -0.18 0.05 0.00 -1.16 0.00 0.00 60.37 59.42 1whw h HIS 91 Cb 0.57 -0.20 -0.01 0.00 1.06 0.00 0.00 27.41 28.83 1whw h HIS 91 CO -0.65 0.88 0.33 0.00 0.86 0.00 0.00 177.93 179.35 1whw h ALA 92 N 0.83 1.70 0.07 2.45 0.00 -0.57 -1.19 119.26 122.56 1whw h ALA 92 Ca 0.10 -0.01 -0.20 0.00 0.00 0.00 0.00 54.91 54.80 1whw h ALA 92 Cb 0.62 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1whw h ALA 92 CO 0.04 -0.43 -1.01 0.28 0.00 0.00 0.00 179.25 178.13 1whw h VAL 93 N 0.00 1.23 -0.48 0.00 2.07 -0.82 -3.13 116.25 115.12 1whw h VAL 93 Ca 0.09 -2.36 0.07 0.00 0.82 0.00 0.00 66.70 65.32 1whw h VAL 93 Cb 0.75 2.82 -0.06 0.00 -1.52 0.00 0.00 31.29 33.28 1whw h VAL 93 CO -0.00 0.60 0.13 0.50 0.02 0.00 0.00 177.57 178.82 1whw h LYS 94 N -0.61 0.27 0.10 1.57 3.64 -1.00 -1.44 116.57 119.11 1whw h LYS 94 Ca -0.23 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.13 1whw h LYS 94 Cb 1.49 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.25 1whw h LYS 94 CO 0.00 0.18 -0.05 0.00 -2.27 0.00 0.00 179.45 177.31 1whw h ALA 95 N 1.35 -0.13 -0.02 5.00 0.00 -1.53 -1.71 119.26 122.22 1whw h ALA 95 Ca 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1whw h ALA 95 Cb 0.28 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1whw h ALA 95 CO -0.28 -0.52 0.19 -0.92 0.00 0.00 0.00 179.25 177.72 1whw h TYR 96 N -0.24 0.00 0.05 0.00 3.20 -1.40 0.95 116.97 119.53 1whw h TYR 96 Ca -0.01 0.00 -0.29 0.00 3.14 0.00 0.00 58.73 61.57 1whw h TYR 96 Cb 0.20 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.44 1whw h TYR 96 CO -0.04 0.00 -1.57 0.00 -1.64 0.00 0.00 178.16 174.92 1whw h ALA 97 N 1.64 0.50 0.00 1.82 0.00 -0.56 -3.28 119.26 119.38 1whw h ALA 97 Ca 0.01 -1.25 -0.01 0.00 0.00 0.00 0.00 54.91 53.66 1whw h ALA 97 Cb 0.38 0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1whw h ALA 97 CO -0.00 1.36 -0.71 0.39 0.00 0.00 0.00 179.25 180.29 1whw n GLU 98 N -3.28 0.48 -0.12 0.00 1.02 0.24 -4.56 120.64 114.42 1whw n GLU 98 Ca -0.16 0.42 -0.10 0.00 -0.02 0.00 0.00 57.16 57.30 1whw n GLU 98 Cb 1.03 -1.60 -0.04 0.00 -0.02 0.00 0.00 31.44 30.81 1whw n GLU 98 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1whw h VAL 99 N -1.00 0.13 -0.29 2.62 2.07 0.56 -3.37 116.25 116.97 1whw h VAL 99 Ca -0.01 0.00 -0.28 0.00 0.82 0.00 0.00 66.70 67.23 1whw h VAL 99 Cb 0.70 0.13 -0.06 0.00 -1.52 0.00 0.00 31.29 30.54 1whw h VAL 99 CO -0.01 0.00 1.30 -0.67 0.02 0.00 0.00 177.57 178.21 1whw n ASP 100 N -5.42 0.26 0.00 0.57 2.03 -1.24 0.66 116.55 113.42 1whw n ASP 100 Ca -0.01 -0.75 0.00 0.00 0.52 0.00 0.00 54.79 54.56 1whw n ASP 100 Cb 0.35 -1.07 0.00 0.00 -0.72 0.00 0.00 41.12 39.68 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 6.13 1.70 3.59 0.27 0.00 -1.22 -4.92 105.19 110.74 1whw n GLY 101 Ca 0.57 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 46.28 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 -0.04 2.41 -0.19 1.61 -2.07 0.21 -5.00 119.66 116.60 1whw s GLN 102 Ca 0.00 -0.82 -0.15 0.00 -1.82 0.00 0.00 55.36 52.56 1whw s GLN 102 Cb 0.00 -2.43 -0.04 0.00 -1.09 0.00 0.00 33.01 29.45 1whw s GLN 102 CO 0.00 0.57 0.37 0.08 -1.32 0.00 0.00 175.29 174.99 1whw s VAL 103 N -1.07 5.23 -0.39 3.63 1.01 -1.26 -2.69 120.40 124.86 1whw s VAL 103 Ca 0.19 0.66 0.03 0.00 0.00 0.00 0.00 61.98 62.86 1whw s VAL 103 Cb -0.11 -3.70 0.11 0.00 0.00 0.00 0.00 36.38 32.68 1whw s VAL 103 CO 0.10 0.29 0.13 0.12 0.00 0.00 0.00 175.10 175.74 1whw s PHE 104 N 1.09 3.02 -0.73 5.22 5.36 -0.97 -4.72 117.98 126.26 1whw s PHE 104 Ca 0.18 -2.74 0.00 0.00 -0.96 0.00 0.00 56.93 53.42 1whw s PHE 104 Cb -0.14 -2.54 0.00 0.00 -0.34 0.00 0.00 43.02 39.99 1whw s PHE 104 CO 0.07 -0.87 0.00 1.04 -1.46 0.00 0.00 175.22 174.00 1whw n GLN 105 N 4.01 -0.65 -1.15 10.12 6.02 -1.26 -2.92 117.38 131.56 1whw n GLN 105 Ca 0.04 0.46 0.00 0.00 -0.01 0.00 0.00 57.00 57.49 1whw n GLN 105 Cb 0.39 -4.40 0.00 0.00 1.02 0.00 0.00 30.24 27.25 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 -1.16 0.50 3.04 1.08 0.00 -1.26 -5.02 105.19 102.37 1whw n GLY 106 Ca -0.10 -0.90 -0.31 0.00 0.00 0.00 0.00 46.02 44.71 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 -2.33 2.33 -0.74 1.61 1.81 -1.15 -5.06 118.95 115.42 1whw s ARG 107 Ca 0.00 -0.83 -0.26 0.00 -1.72 0.00 0.00 55.73 52.92 1whw s ARG 107 Cb 0.00 -2.44 -0.05 0.00 -0.45 0.00 0.00 34.95 32.02 1whw s ARG 107 CO 0.00 -0.35 1.99 1.41 -0.68 0.00 0.00 175.30 177.67 1whw s MET 108 N 1.36 2.46 0.22 3.54 1.75 -1.26 -2.28 119.30 125.09 1whw s MET 108 Ca 0.01 0.28 -0.30 0.00 -1.25 0.00 0.00 55.69 54.43 1whw s MET 108 Cb -0.15 -4.73 -0.09 0.00 2.84 0.00 0.00 34.83 32.70 1whw s MET 108 CO -0.09 -3.20 1.26 -0.51 -0.65 0.00 0.00 175.02 171.83 1whw s LEU 109 N 10.26 4.44 -0.24 4.11 1.43 -1.09 -4.66 118.68 132.92 1whw s LEU 109 Ca 0.73 2.39 0.03 0.00 -1.03 0.00 0.00 54.13 56.24 1whw s LEU 109 Cb -0.10 -3.62 0.05 0.00 0.03 0.00 0.00 46.19 42.55 1whw s LEU 109 CO 0.11 -0.46 -0.13 -1.00 0.23 0.00 0.00 176.35 175.10 1whw s HIS 110 N -0.19 3.16 -0.18 0.29 3.76 -0.93 -3.40 115.29 117.80 1whw s HIS 110 Ca 0.54 -2.18 -0.05 0.00 -0.15 0.00 0.00 55.06 53.22 1whw s HIS 110 Cb -0.36 -1.93 -0.03 0.00 1.11 0.00 0.00 32.58 31.38 1whw s HIS 110 CO 0.40 -0.86 0.01 0.08 -0.85 0.00 0.00 174.74 173.51 1whw s VAL 111 N 1.14 4.20 -0.02 -0.90 1.01 -1.26 -1.63 120.40 122.93 1whw s VAL 111 Ca -0.06 -0.24 0.05 0.00 0.00 0.00 0.00 61.98 61.73 1whw s VAL 111 Cb -0.18 -2.88 -0.01 0.00 0.00 0.00 0.00 36.38 33.31 1whw s VAL 111 CO -0.07 0.46 -0.17 -0.22 0.00 0.00 0.00 175.10 175.10 1whw s LEU 112 N 0.55 1.99 0.28 3.92 2.96 0.29 -4.81 118.68 123.87 1whw s LEU 112 Ca -0.00 -0.33 -0.29 0.00 -0.22 0.00 0.00 54.13 53.29 1whw s LEU 112 Cb -0.14 -0.92 -0.10 0.00 0.50 0.00 0.00 46.19 45.53 1whw s LEU 112 CO 0.02 0.19 1.25 -2.16 -1.32 0.00 0.00 176.35 174.33 1whw s PRO 113 N -0.26 4.45 -0.02 0.98 0.04 -1.26 -2.19 135.00 136.73 1whw s PRO 113 Ca 0.03 2.05 -0.00 0.00 0.04 0.00 0.00 61.00 63.13 1whw s PRO 113 Cb -0.08 -3.14 0.03 0.00 0.04 0.00 0.00 34.50 31.35 1whw s PRO 113 CO 0.00 -0.08 0.03 0.45 0.04 0.00 0.00 177.00 177.44 1whw s SER 114 N -0.40 0.18 0.38 6.66 0.15 -1.26 -4.92 113.70 114.49 1whw s SER 114 Ca 0.49 0.03 0.04 0.00 0.70 0.00 0.00 55.95 57.21 1whw s SER 114 Cb -0.37 -0.09 -0.03 0.00 -1.71 0.00 0.00 66.02 63.82 1whw s SER 114 CO 0.46 -0.13 0.11 0.42 1.20 0.00 0.00 173.24 175.29 1whw s THR 115 N 1.14 0.74 -0.59 6.45 -4.23 -1.26 -4.70 115.64 113.19 1whw s THR 115 Ca -0.08 -2.00 -0.24 0.00 -1.18 0.00 0.00 61.69 58.18 1whw s THR 115 Cb -0.13 -2.47 0.05 0.00 1.34 0.00 0.00 72.50 71.28 1whw s THR 115 CO -0.03 0.00 1.00 -0.63 -0.54 0.00 0.00 174.62 174.42 1whw s ILE 116 N -3.26 4.29 -0.86 2.99 1.09 -1.26 -4.98 121.20 119.21 1whw s ILE 116 Ca 0.27 0.20 -0.25 0.00 -1.10 0.00 0.00 60.65 59.77 1whw s ILE 116 Cb 0.04 -4.62 0.02 0.00 -1.06 0.00 0.00 42.46 36.84 1whw s ILE 116 CO 0.15 -1.27 1.52 -0.75 -0.10 0.00 0.00 174.94 174.48 1whw s LYS 117 N 4.21 3.18 0.19 2.79 2.36 -1.26 -4.98 119.74 126.22 1whw s LYS 117 Ca 0.30 -0.48 -0.18 0.00 -2.55 0.00 0.00 55.97 53.06 1whw s LYS 117 Cb -0.13 -4.80 -0.08 0.00 -1.05 0.00 0.00 37.83 31.78 1whw s LYS 117 CO 0.17 -2.44 0.66 0.21 1.55 0.00 0.00 175.35 175.50 1whw s LYS 118 N 5.81 4.16 -0.46 4.03 2.20 -1.26 -5.05 119.74 129.17 1whw s LYS 118 Ca 0.49 0.74 -0.09 0.00 -0.36 0.00 0.00 55.97 56.74 1whw s LYS 118 Cb -0.05 -2.92 0.11 0.00 -1.51 0.00 0.00 37.83 33.46 1whw s LYS 118 CO 0.04 0.44 0.34 -2.00 -0.36 0.00 0.00 175.35 173.80 1whw s GLU 119 N -1.90 2.51 -0.27 4.03 -6.30 -1.26 -5.03 118.70 110.47 1whw s GLU 119 Ca 0.40 -1.72 -0.21 0.00 -2.50 0.00 0.00 54.97 50.94 1whw s GLU 119 Cb -0.16 -3.91 0.07 0.00 0.00 0.00 0.00 34.13 30.13 1whw s GLU 119 CO 0.20 -1.16 0.69 0.00 0.02 0.00 0.00 175.26 175.01 1whw s ALA 120 N 1.38 -1.77 -1.03 6.30 0.00 -1.26 -5.10 121.76 120.28 1whw s ALA 120 Ca 0.05 2.13 -0.20 0.00 0.00 0.00 0.00 51.96 53.94 1whw s ALA 120 Cb -0.26 -1.24 0.09 0.00 0.00 0.00 0.00 23.12 21.71 1whw s ALA 120 CO -0.00 -0.35 1.35 -1.54 0.00 0.00 0.00 175.76 175.22 1whw s SER 121 N 0.83 6.63 -0.30 0.00 1.04 -1.26 -4.87 113.70 115.78 1whw s SER 121 Ca -0.04 -1.92 -0.16 0.00 0.48 0.00 0.00 55.95 54.31 1whw s SER 121 Cb -0.05 -2.49 0.17 0.00 0.10 0.00 0.00 66.02 63.76 1whw s SER 121 CO -0.07 -1.23 1.09 -1.58 0.98 0.00 0.00 173.24 172.43 1whw s GLN 122 N 3.69 0.21 0.16 4.02 2.00 -1.26 -5.05 119.66 123.44 1whw s GLN 122 Ca 0.41 0.52 -0.12 0.00 -2.00 0.00 0.00 55.36 54.17 1whw s GLN 122 Cb -0.02 0.31 0.05 0.00 0.80 0.00 0.00 33.01 34.15 1whw s GLN 122 CO -0.07 -0.07 1.68 1.03 -0.50 0.00 0.00 175.29 177.35 1whw h SER 123 N 7.35 0.81 -2.49 6.67 0.87 -2.07 -3.48 113.55 121.20 1whw h SER 123 Ca -0.15 -0.22 0.00 0.00 -1.23 0.00 0.00 61.79 60.19 1whw h SER 123 Cb 1.12 -0.21 0.00 0.00 -0.44 0.00 0.00 62.40 62.87 1whw h SER 123 CO 0.08 0.82 0.00 0.61 -0.53 0.00 0.00 176.83 177.81 1whw n GLY 124 N -0.65 0.44 3.56 5.77 0.00 -1.26 -4.97 105.19 108.09 1whw n GLY 124 Ca 0.02 -0.34 -0.39 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.83 2.77 -0.01 1.61 0.04 -1.26 -4.96 135.00 130.37 1whw s PRO 125 Ca 0.00 0.74 0.02 0.00 0.04 0.00 0.00 61.00 61.80 1whw s PRO 125 Cb 0.00 -4.34 -0.00 0.00 0.04 0.00 0.00 34.50 30.20 1whw s PRO 125 CO 0.00 -2.55 -0.05 0.45 0.04 0.00 0.00 177.00 174.89 1whw s SER 126 N 7.60 0.64 -0.02 6.66 0.15 -1.26 -5.15 113.70 122.32 1whw s SER 126 Ca 0.69 -0.10 -0.01 0.00 0.70 0.00 0.00 55.95 57.23 1whw s SER 126 Cb -0.14 -0.09 0.02 0.00 -1.71 0.00 0.00 66.02 64.09 1whw s SER 126 CO 0.23 0.05 0.05 -0.44 1.20 0.00 0.00 173.24 174.34 1whw s SER 127 N -0.04 -0.01 0.00 5.45 0.01 -1.26 -5.17 113.70 112.69 1whw s SER 127 Ca 0.01 0.09 0.00 0.00 1.31 0.00 0.00 55.95 57.36 1whw s SER 127 Cb -0.03 0.04 0.00 0.00 0.21 0.00 0.00 66.02 66.23 1whw s SER 127 CO -0.00 -0.08 0.00 0.61 0.41 0.00 0.00 173.24 174.18