#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 2.39 -0.64 1.61 1.04 -1.26 -5.03 113.70 111.81 1whw s SER 31 Ca 0.00 -0.39 -0.02 0.00 0.48 0.00 0.00 55.95 56.02 1whw s SER 31 Cb 0.00 -0.63 0.38 0.00 0.10 0.00 0.00 66.02 65.87 1whw s SER 31 CO 0.00 0.18 2.06 -1.20 0.98 0.00 0.00 173.24 175.27 1whw n SER 32 N 3.05 7.46 -4.25 7.02 7.64 -1.26 -4.96 113.62 128.32 1whw n SER 32 Ca -0.18 -3.67 -0.17 0.00 1.01 0.00 0.00 58.87 55.87 1whw n SER 32 Cb 0.53 -1.02 0.07 0.00 -1.01 0.00 0.00 64.21 62.78 1whw n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whw n GLY 33 N -0.60 1.43 3.20 0.23 0.00 -1.26 -5.14 105.19 103.04 1whw n GLY 33 Ca 0.56 -2.13 -0.10 0.00 0.00 0.00 0.00 46.02 44.36 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 -4.07 0.07 0.55 1.61 0.01 -1.26 -5.16 113.70 105.45 1whw s SER 34 Ca 0.51 -0.52 -0.18 0.00 1.31 0.00 0.00 55.95 57.07 1whw s SER 34 Cb -0.04 0.33 -0.06 0.00 0.21 0.00 0.00 66.02 66.47 1whw s SER 34 CO 0.33 -0.67 1.07 -0.44 0.41 0.00 0.00 173.24 173.94 1whw s SER 35 N -2.56 5.93 -0.36 2.44 0.01 -1.26 -4.99 113.70 112.91 1whw s SER 35 Ca 0.01 1.94 0.05 0.00 1.31 0.00 0.00 55.95 59.26 1whw s SER 35 Cb 0.03 -2.55 0.24 0.00 0.21 0.00 0.00 66.02 63.94 1whw s SER 35 CO -0.08 -1.06 1.21 0.61 0.41 0.00 0.00 173.24 174.33 1whw n GLY 36 N -0.44 0.06 0.42 3.44 0.00 -1.26 -5.01 105.19 102.41 1whw n GLY 36 Ca 0.10 0.06 -0.05 0.00 0.00 0.00 0.00 46.02 46.12 1whw n GLY 36 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whw n SER 37 N -0.33 1.52 -4.15 1.61 2.88 -1.26 -4.98 113.62 108.91 1whw n SER 37 Ca -0.12 0.24 -0.35 0.00 -1.33 0.00 0.00 58.87 57.31 1whw n SER 37 Cb 0.74 -0.58 -0.06 0.00 -0.75 0.00 0.00 64.21 63.56 1whw n SER 37 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whw n GLY 38 N 2.18 -0.42 3.36 0.46 0.00 -1.26 -4.85 105.19 104.65 1whw n GLY 38 Ca -0.08 0.06 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 -6.82 2.02 -0.07 1.61 6.06 -1.26 0.69 118.95 121.18 1whw s ARG 39 Ca 0.68 -0.98 -0.10 0.00 -2.50 0.00 0.00 55.73 52.83 1whw s ARG 39 Cb -0.39 -2.07 0.02 0.00 0.06 0.00 0.00 34.95 32.57 1whw s ARG 39 CO 0.83 0.55 0.25 -0.51 -2.50 0.00 0.00 175.30 173.92 1whw s LEU 40 N -0.96 1.05 -0.18 -0.88 1.43 -0.35 -4.23 118.68 114.57 1whw s LEU 40 Ca 0.11 0.34 -0.08 0.00 -1.03 0.00 0.00 54.13 53.47 1whw s LEU 40 Cb -0.10 0.93 -0.04 0.00 0.03 0.00 0.00 46.19 47.01 1whw s LEU 40 CO 0.01 -0.20 0.08 0.12 0.23 0.00 0.00 176.35 176.59 1whw s PHE 41 N -0.36 3.31 0.02 0.29 5.36 -0.97 -2.05 117.98 123.59 1whw s PHE 41 Ca -0.05 0.17 0.03 0.00 -0.96 0.00 0.00 56.93 56.13 1whw s PHE 41 Cb -0.03 -2.08 -0.02 0.00 -0.34 0.00 0.00 43.02 40.55 1whw s PHE 41 CO 0.01 0.24 -0.10 0.08 -1.46 0.00 0.00 175.22 173.99 1whw s VAL 42 N 0.24 0.76 0.34 3.12 1.01 -0.98 -1.76 120.40 123.12 1whw s VAL 42 Ca 0.05 -0.77 0.03 0.00 0.00 0.00 0.00 61.98 61.30 1whw s VAL 42 Cb -0.12 -0.70 -0.02 0.00 0.00 0.00 0.00 36.38 35.54 1whw s VAL 42 CO -0.00 -0.05 0.36 0.00 0.00 0.00 0.00 175.10 175.41 1whw s ARG 43 N -0.91 1.83 -0.75 2.72 3.03 -1.00 -1.38 118.95 122.49 1whw s ARG 43 Ca -0.01 -1.92 -0.00 0.00 2.03 0.00 0.00 55.73 55.83 1whw s ARG 43 Cb -0.07 0.37 -0.00 0.00 -1.03 0.00 0.00 34.95 34.23 1whw s ARG 43 CO 0.00 -0.71 0.63 -1.71 -1.13 0.00 0.00 175.30 172.38 1whw n ASN 44 N -1.51 -2.05 -4.78 -2.89 5.15 0.95 -3.10 115.26 107.03 1whw n ASN 44 Ca 0.05 -0.39 -0.38 0.00 -0.60 0.00 0.00 54.58 53.25 1whw n ASN 44 Cb 0.62 -3.41 -0.06 0.00 -0.53 0.00 0.00 39.78 36.40 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 -4.74 4.42 -0.06 1.20 2.01 -1.23 -4.43 118.68 115.85 1whw s LEU 45 Ca 0.00 1.06 -0.30 0.00 0.01 0.00 0.00 54.13 54.90 1whw s LEU 45 Cb -0.00 -2.79 -0.04 0.00 0.01 0.00 0.00 46.19 43.38 1whw s LEU 45 CO 0.46 0.17 1.29 -0.94 1.01 0.00 0.00 176.35 178.34 1whw s SER 46 N -0.40 6.95 0.66 2.29 1.04 -1.26 -4.49 113.70 118.50 1whw s SER 46 Ca 0.28 1.89 0.30 0.00 0.48 0.00 0.00 55.95 58.90 1whw s SER 46 Cb -0.17 -2.55 1.66 0.00 0.10 0.00 0.00 66.02 65.05 1whw s SER 46 CO 0.15 -0.68 1.94 1.88 0.98 0.00 0.00 173.24 177.51 1whw h TYR 47 N 7.83 0.00 -0.09 5.02 0.05 -1.96 0.24 116.97 128.06 1whw h TYR 47 Ca -0.34 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.28 1whw h TYR 47 Cb 1.15 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.89 1whw h TYR 47 CO 0.76 0.00 -0.66 1.79 -1.05 0.00 0.00 178.16 179.00 1whw h THR 48 N 0.00 1.37 -4.20 -2.88 1.35 -1.99 -3.45 112.91 103.12 1whw h THR 48 Ca 0.01 -2.03 -0.50 0.00 -0.55 0.00 0.00 66.41 63.33 1whw h THR 48 Cb 0.66 2.02 0.08 0.00 -1.73 0.00 0.00 68.15 69.18 1whw h THR 48 CO -0.00 0.61 0.38 -0.44 -0.25 0.00 0.00 175.52 175.82 1whw s SER 49 N -6.94 5.50 0.19 5.36 0.01 0.86 -5.06 113.70 113.62 1whw s SER 49 Ca -0.05 1.89 0.11 0.00 1.31 0.00 0.00 55.95 59.21 1whw s SER 49 Cb 0.11 -2.54 -0.04 0.00 0.21 0.00 0.00 66.02 63.76 1whw s SER 49 CO 0.83 -1.36 -0.23 -0.44 0.41 0.00 0.00 173.24 172.44 1whw s SER 50 N -2.71 3.35 0.45 2.44 0.01 -1.26 -4.93 113.70 111.04 1whw s SER 50 Ca 0.65 -0.87 0.37 0.00 1.31 0.00 0.00 55.95 57.41 1whw s SER 50 Cb -0.18 -0.24 1.45 0.00 0.21 0.00 0.00 66.02 67.26 1whw s SER 50 CO 0.39 0.10 1.40 1.21 0.41 0.00 0.00 173.24 176.75 1whw n GLU 51 N 0.25 -0.02 0.19 12.44 2.13 -1.26 -0.44 120.64 133.93 1whw n GLU 51 Ca -0.12 1.05 -0.07 0.00 0.66 0.00 0.00 57.16 58.67 1whw n GLU 51 Cb 0.56 -2.23 -0.04 0.00 0.27 0.00 0.00 31.44 30.00 1whw n GLU 51 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1whw h GLU 52 N 0.00 -0.47 -0.79 5.31 4.81 -2.00 -2.63 114.58 118.81 1whw h GLU 52 Ca 0.82 0.03 0.13 0.00 -0.13 0.00 0.00 59.36 60.21 1whw h GLU 52 Cb 2.97 0.11 -0.13 0.00 0.63 0.00 0.00 28.75 32.32 1whw h GLU 52 CO -0.22 -0.31 -0.27 -0.25 -0.73 0.00 0.00 179.01 177.22 1whw n ASP 53 N -3.49 -0.44 0.19 1.04 9.92 0.41 -0.27 116.55 123.91 1whw n ASP 53 Ca -0.06 1.38 -0.16 0.00 -0.53 0.00 0.00 54.79 55.41 1whw n ASP 53 Cb 0.19 -0.35 -0.09 0.00 -0.64 0.00 0.00 41.12 40.23 1whw n ASP 53 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 1whw h LEU 54 N 0.00 -1.40 -0.92 0.64 3.38 -1.53 0.15 115.31 115.62 1whw h LEU 54 Ca 0.31 0.13 0.15 0.00 0.09 0.00 0.00 57.88 58.56 1whw h LEU 54 Cb 0.51 0.49 -0.15 0.00 0.09 0.00 0.00 40.66 41.59 1whw h LEU 54 CO -0.79 -0.58 -0.33 -0.62 0.09 0.00 0.00 178.44 176.20 1whw n GLU 55 N -5.30 -0.19 0.38 1.13 1.02 0.63 -1.15 120.64 117.16 1whw n GLU 55 Ca -0.10 1.43 -0.16 0.00 -0.02 0.00 0.00 57.16 58.31 1whw n GLU 55 Cb 0.41 -2.12 -0.08 0.00 -0.02 0.00 0.00 31.44 29.64 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 -0.96 -0.82 3.49 6.56 -1.02 0.31 116.57 124.13 1whw h LYS 56 Ca 0.35 0.07 0.09 0.00 -1.06 0.00 0.00 60.65 60.10 1whw h LYS 56 Cb 0.58 0.22 -0.11 0.00 -0.57 0.00 0.00 32.23 32.35 1whw h LYS 56 CO -0.92 -0.63 -0.42 -0.11 -2.06 0.00 0.00 179.45 175.30 1whw n LEU 57 N -5.45 -0.75 -0.05 2.94 7.94 0.49 -0.32 117.00 121.80 1whw n LEU 57 Ca -0.13 1.45 -0.13 0.00 -1.11 0.00 0.00 56.01 56.09 1whw n LEU 57 Cb 0.40 -0.24 -0.07 0.00 0.53 0.00 0.00 43.42 44.04 1whw n LEU 57 CO 0.32 -1.23 0.59 -0.26 -1.11 0.00 0.00 177.39 175.71 1whw h PHE 58 N 0.00 0.42 -1.17 1.96 0.04 -1.17 -3.13 116.94 113.89 1whw h PHE 58 Ca 0.19 -0.13 0.39 0.00 2.80 0.00 0.00 57.97 61.22 1whw h PHE 58 Cb 0.39 -0.09 -0.14 0.00 2.20 0.00 0.00 35.95 38.32 1whw h PHE 58 CO -0.80 0.75 0.72 1.03 -0.60 0.00 0.00 178.31 179.41 1whw h SER 59 N -0.04 0.34 -0.98 2.17 0.87 0.27 0.45 113.55 116.62 1whw h SER 59 Ca 0.02 0.16 0.30 0.00 -1.23 0.00 0.00 61.79 61.04 1whw h SER 59 Cb 0.69 0.14 -0.14 0.00 -0.44 0.00 0.00 62.40 62.64 1whw h SER 59 CO 0.04 -0.19 0.52 0.00 -0.53 0.00 0.00 176.83 176.67 1whw h ALA 60 N 1.73 1.82 -0.19 6.23 0.00 -0.91 0.60 119.26 128.54 1whw h ALA 60 Ca 0.79 0.19 -0.15 0.00 0.00 0.00 0.00 54.91 55.73 1whw h ALA 60 Cb 2.21 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 20.16 1whw h ALA 60 CO -0.51 -0.51 -0.51 1.88 0.00 0.00 0.00 179.25 179.60 1whw h TYR 61 N 0.35 0.63 0.00 0.00 -1.99 -0.29 -3.49 116.97 112.18 1whw h TYR 61 Ca 0.69 -0.21 0.00 0.00 2.00 0.00 0.00 58.73 61.21 1whw h TYR 61 Cb 1.51 -0.12 0.00 0.00 2.00 0.00 0.00 36.73 40.11 1whw h TYR 61 CO -0.05 0.92 0.00 0.41 -0.00 0.00 0.00 178.16 179.44 1whw n GLY 62 N 0.17 -1.36 3.72 3.88 0.00 0.21 -5.00 105.19 106.81 1whw n GLY 62 Ca -0.03 -1.00 -0.42 0.00 0.00 0.00 0.00 46.02 44.57 1whw n GLY 62 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whw s PRO 63 N -1.45 4.35 0.27 1.61 0.04 -1.26 -4.07 135.00 134.49 1whw s PRO 63 Ca 0.00 2.04 -0.07 0.00 0.04 0.00 0.00 61.00 63.00 1whw s PRO 63 Cb 0.00 -3.24 -0.06 0.00 0.04 0.00 0.00 34.50 31.24 1whw s PRO 63 CO 0.00 -0.36 0.56 -0.51 0.04 0.00 0.00 177.00 176.73 1whw s LEU 64 N 0.72 4.09 -0.22 -3.56 1.43 -1.26 -1.61 118.68 118.28 1whw s LEU 64 Ca 0.61 0.83 -0.04 0.00 -1.03 0.00 0.00 54.13 54.51 1whw s LEU 64 Cb -0.36 -3.63 -0.12 0.00 0.03 0.00 0.00 46.19 42.11 1whw s LEU 64 CO 0.33 -0.15 -0.24 -0.24 0.23 0.00 0.00 176.35 176.28 1whw n SER 65 N -0.58 2.01 -3.54 2.29 2.88 0.76 -4.59 113.62 112.85 1whw n SER 65 Ca -0.00 0.06 -0.17 0.00 -1.33 0.00 0.00 58.87 57.43 1whw n SER 65 Cb 0.53 -0.49 -0.06 0.00 -0.75 0.00 0.00 64.21 63.44 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1whw s GLU 66 N -2.43 1.02 0.01 -1.46 2.56 -0.91 -5.02 118.70 112.48 1whw s GLU 66 Ca -0.30 0.38 0.05 0.00 0.00 0.00 0.00 54.97 55.09 1whw s GLU 66 Cb 0.10 0.48 -0.02 0.00 2.00 0.00 0.00 34.13 36.69 1whw s GLU 66 CO 0.46 -0.29 -0.15 -1.17 -0.56 0.00 0.00 175.26 173.55 1whw s LEU 67 N -0.93 2.10 -0.27 2.70 2.96 -1.26 -1.28 118.68 122.69 1whw s LEU 67 Ca -0.09 -0.36 0.01 0.00 -0.22 0.00 0.00 54.13 53.46 1whw s LEU 67 Cb -0.01 -0.70 0.08 0.00 0.50 0.00 0.00 46.19 46.06 1whw s LEU 67 CO 0.08 0.12 0.02 -2.28 -1.32 0.00 0.00 176.35 172.97 1whw s HIS 68 N -0.59 2.34 -0.55 5.38 5.65 -0.61 -5.01 115.29 121.90 1whw s HIS 68 Ca 0.04 -1.91 -0.03 0.00 0.25 0.00 0.00 55.06 53.41 1whw s HIS 68 Cb -0.07 -1.83 0.14 0.00 -1.18 0.00 0.00 32.58 29.64 1whw s HIS 68 CO 0.00 -0.83 0.36 -0.47 -0.65 0.00 0.00 174.74 173.16 1whw s TYR 69 N 1.41 3.46 0.36 3.88 5.04 -1.26 -1.92 117.35 128.31 1whw s TYR 69 Ca 0.03 -2.61 -0.27 0.00 -2.44 0.00 0.00 57.07 51.77 1whw s TYR 69 Cb -0.18 -3.21 -0.09 0.00 0.35 0.00 0.00 41.96 38.82 1whw s TYR 69 CO -0.12 -0.88 1.21 -1.25 -1.34 0.00 0.00 175.55 173.16 1whw s PRO 70 N 0.33 4.26 0.03 4.97 0.04 -1.26 -5.05 135.00 138.32 1whw s PRO 70 Ca 0.14 1.97 -0.01 0.00 0.04 0.00 0.00 61.00 63.14 1whw s PRO 70 Cb -0.21 -2.91 -0.03 0.00 0.04 0.00 0.00 34.50 31.40 1whw s PRO 70 CO -0.04 -0.18 -0.02 0.42 0.04 0.00 0.00 177.00 177.22 1whw s ILE 71 N -1.27 0.15 0.01 0.56 -1.09 -1.26 -4.23 121.20 114.08 1whw s ILE 71 Ca 0.52 -1.27 -0.27 0.00 -2.23 0.00 0.00 60.65 57.40 1whw s ILE 71 Cb -0.34 -0.80 -0.04 0.00 -1.58 0.00 0.00 42.46 39.69 1whw s ILE 71 CO 0.44 -0.70 0.86 -0.62 -1.23 0.00 0.00 174.94 173.69 1whw s ASP 72 N -2.08 7.26 0.00 3.58 2.15 -0.63 -4.91 116.67 122.04 1whw s ASP 72 Ca -0.06 1.52 0.19 0.00 0.43 0.00 0.00 52.55 54.63 1whw s ASP 72 Cb -0.02 -2.51 1.15 0.00 -0.30 0.00 0.00 42.92 41.24 1whw s ASP 72 CO -0.05 -0.14 1.63 -0.24 -0.17 0.00 0.00 175.17 176.20 1whw n SER 73 N 3.47 0.00 -0.06 -0.34 2.88 -1.26 -0.01 113.62 118.30 1whw n SER 73 Ca 0.02 -1.04 -0.08 0.00 -1.33 0.00 0.00 58.87 56.44 1whw n SER 73 Cb 0.51 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.94 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 -0.87 1.70 0.02 2.46 4.77 -1.26 -4.68 117.00 119.14 1whw n LEU 74 Ca 0.14 0.28 0.12 0.00 -0.03 0.00 0.00 56.01 56.52 1whw n LEU 74 Cb 0.07 -0.63 0.20 0.00 -2.33 0.00 0.00 43.42 40.73 1whw n LEU 74 CO 0.11 -0.34 0.38 0.35 -1.33 0.00 0.00 177.39 176.56 1whw n THR 75 N -4.18 0.10 -2.08 -5.08 -2.24 -1.25 -4.94 114.28 94.61 1whw n THR 75 Ca -0.13 -0.09 -0.18 0.00 -2.27 0.00 0.00 64.05 61.38 1whw n THR 75 Cb 0.41 0.16 -0.03 0.00 -2.10 0.00 0.00 70.33 68.77 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 -1.70 -1.38 -4.33 -0.78 4.01 0.99 -4.98 118.16 110.00 1whw n LYS 76 Ca 0.05 0.96 -0.22 0.00 -0.51 0.00 0.00 58.31 58.58 1whw n LYS 76 Cb 0.37 -5.38 -0.13 0.00 -0.51 0.00 0.00 35.03 29.38 1whw n LYS 76 CO 0.00 0.00 0.00 0.15 -1.11 0.00 0.00 177.40 176.44 1whw s LYS 77 N -4.45 1.07 0.22 1.97 1.02 -1.24 -4.77 119.74 113.55 1whw s LYS 77 Ca 0.00 -1.02 -0.30 0.00 0.02 0.00 0.00 55.97 54.67 1whw s LYS 77 Cb 0.00 -1.21 -0.09 0.00 -0.52 0.00 0.00 37.83 36.01 1whw s LYS 77 CO 0.00 0.29 1.28 -1.25 -0.92 0.00 0.00 175.35 174.75 1whw s PRO 78 N -1.64 4.41 0.34 -1.68 0.04 -1.26 -1.60 135.00 133.62 1whw s PRO 78 Ca 0.04 2.05 0.26 0.00 0.04 0.00 0.00 61.00 63.38 1whw s PRO 78 Cb -0.09 -3.18 1.19 0.00 0.04 0.00 0.00 34.50 32.45 1whw s PRO 78 CO 0.03 -0.19 1.78 0.87 0.04 0.00 0.00 177.00 179.53 1whw h LYS 79 N 4.94 0.00 0.00 4.56 1.57 -1.94 -3.45 116.57 122.25 1whw h LYS 79 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 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 0.74 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 180.03 1whw n GLY 80 N -0.42 1.13 3.35 3.86 0.00 -1.26 -4.91 105.19 106.94 1whw n GLY 80 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.43 0.25 1.61 -0.71 -1.26 -0.03 117.98 115.40 1whw s PHE 81 Ca 0.00 0.91 -0.21 0.00 -1.04 0.00 0.00 56.93 56.59 1whw s PHE 81 Cb 0.00 0.19 0.03 0.00 -1.21 0.00 0.00 43.02 42.03 1whw s PHE 81 CO 0.00 -0.36 0.68 0.00 -1.34 0.00 0.00 175.22 174.20 1whw s ALA 82 N -0.53 -1.28 -0.13 1.99 0.00 -0.48 -4.09 121.76 117.24 1whw s ALA 82 Ca -0.07 -0.14 0.00 0.00 0.00 0.00 0.00 51.96 51.75 1whw s ALA 82 Cb -0.03 0.86 0.02 0.00 0.00 0.00 0.00 23.12 23.97 1whw s ALA 82 CO 0.04 -0.97 -0.12 -0.06 0.00 0.00 0.00 175.76 174.64 1whw s PHE 83 N -3.88 1.94 -0.25 0.00 0.08 -0.81 -2.33 117.98 112.73 1whw s PHE 83 Ca 0.09 -1.05 -0.07 0.00 0.12 0.00 0.00 56.93 56.02 1whw s PHE 83 Cb -0.05 -1.47 -0.03 0.00 -0.57 0.00 0.00 43.02 40.91 1whw s PHE 83 CO 0.02 -0.60 0.07 0.08 -0.10 0.00 0.00 175.22 174.69 1whw s VAL 84 N 1.50 4.29 -0.40 -0.44 1.01 -0.87 -1.57 120.40 123.92 1whw s VAL 84 Ca 0.04 -0.18 -0.07 0.00 0.00 0.00 0.00 61.98 61.77 1whw s VAL 84 Cb -0.13 -3.01 0.08 0.00 0.00 0.00 0.00 36.38 33.32 1whw s VAL 84 CO -0.09 0.34 0.21 -0.89 0.00 0.00 0.00 175.10 174.67 1whw s THR 85 N 1.61 3.84 0.51 3.92 2.01 -0.40 -1.21 115.64 125.92 1whw s THR 85 Ca 0.06 -1.55 -0.18 0.00 0.31 0.00 0.00 61.69 60.33 1whw s THR 85 Cb -0.15 -3.40 -0.08 0.00 0.01 0.00 0.00 72.50 68.89 1whw s THR 85 CO 0.03 -0.50 1.01 -0.36 -0.69 0.00 0.00 174.62 174.12 1whw s PHE 86 N 1.34 3.17 0.13 4.92 0.40 0.22 -0.17 117.98 127.98 1whw s PHE 86 Ca 0.03 1.54 -0.17 0.00 -0.60 0.00 0.00 56.93 57.73 1whw s PHE 86 Cb -0.22 -2.94 -0.03 0.00 0.51 0.00 0.00 43.02 40.34 1whw s PHE 86 CO 0.00 -0.65 1.73 0.52 0.70 0.00 0.00 175.22 177.52 1whw h MET 87 N 1.18 0.46 -6.65 0.44 2.86 -1.55 -3.40 114.93 108.27 1whw h MET 87 Ca -0.48 -0.05 -0.69 0.00 -2.06 0.00 0.00 59.70 56.42 1whw h MET 87 Cb 1.20 -0.09 -0.22 0.00 0.06 0.00 0.00 31.60 32.55 1whw h MET 87 CO 0.60 0.38 -0.82 -0.06 1.06 0.00 0.00 176.91 178.06 1whw s PHE 88 N -5.87 2.49 0.17 -0.22 0.08 -1.26 -4.82 117.98 108.55 1whw s PHE 88 Ca -0.13 -0.29 -0.07 0.00 0.12 0.00 0.00 56.93 56.55 1whw s PHE 88 Cb 0.09 -1.42 0.06 0.00 -0.57 0.00 0.00 43.02 41.18 1whw s PHE 88 CO 0.72 0.25 1.52 -1.00 -0.10 0.00 0.00 175.22 176.61 1whw h PRO 89 N 4.43 0.79 -0.71 0.24 0.13 -1.93 -2.88 132.00 132.07 1whw h PRO 89 Ca -0.48 -0.42 0.12 0.00 -0.87 0.00 0.00 66.00 64.35 1whw h PRO 89 Cb 1.16 0.02 -0.08 0.00 0.13 0.00 0.00 31.00 32.22 1whw h PRO 89 CO 0.46 1.05 0.30 1.05 -0.23 0.00 0.00 178.00 180.62 1whw h GLU 90 N 0.64 0.46 -0.32 0.86 4.11 -1.99 -1.36 114.58 116.99 1whw h GLU 90 Ca 0.05 -0.03 -0.14 0.00 0.07 0.00 0.00 59.36 59.31 1whw h GLU 90 Cb 0.97 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.11 1whw h GLU 90 CO 0.09 0.30 -0.34 0.45 0.07 0.00 0.00 179.01 179.58 1whw h HIS 91 N 0.47 0.95 -0.94 2.06 3.86 -1.94 -3.11 115.15 116.50 1whw h HIS 91 Ca 0.38 -0.29 0.13 0.00 -1.16 0.00 0.00 60.37 59.42 1whw h HIS 91 Cb 0.51 -0.20 -0.09 0.00 1.06 0.00 0.00 27.41 28.69 1whw h HIS 91 CO -0.15 1.07 0.56 0.00 0.86 0.00 0.00 177.93 180.27 1whw h ALA 92 N 0.72 1.44 -0.19 2.45 0.00 -1.06 -1.65 119.26 120.96 1whw h ALA 92 Ca 0.05 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1whw h ALA 92 Cb 0.93 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1whw h ALA 92 CO 0.08 0.10 0.10 0.28 0.00 0.00 0.00 179.25 179.81 1whw h VAL 93 N 0.85 1.10 -0.89 0.00 2.07 -1.24 -0.91 116.25 117.24 1whw h VAL 93 Ca 0.49 -0.27 0.08 0.00 0.82 0.00 0.00 66.70 67.82 1whw h VAL 93 Cb 0.57 0.94 -0.07 0.00 -1.52 0.00 0.00 31.29 31.22 1whw h VAL 93 CO -0.30 0.10 0.54 0.50 0.02 0.00 0.00 177.57 178.43 1whw h LYS 94 N 0.20 0.91 -0.39 1.57 3.64 -1.28 0.06 116.57 121.27 1whw h LYS 94 Ca 0.07 -0.05 -0.13 0.00 -1.27 0.00 0.00 60.65 59.26 1whw h LYS 94 Cb 0.06 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 31.67 1whw h LYS 94 CO -0.01 0.60 -0.27 0.00 -2.27 0.00 0.00 179.45 177.50 1whw h ALA 95 N 1.45 0.79 0.00 5.00 0.00 -1.09 -1.77 119.26 123.64 1whw h ALA 95 Ca 0.41 -0.40 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1whw h ALA 95 Cb 0.30 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1whw h ALA 95 CO -0.22 0.65 -0.12 -0.92 0.00 0.00 0.00 179.25 178.65 1whw h TYR 96 N 0.70 0.00 0.00 0.00 3.20 -0.16 0.83 116.97 121.54 1whw h TYR 96 Ca 0.09 0.00 -0.17 0.00 3.14 0.00 0.00 58.73 61.79 1whw h TYR 96 Cb 0.81 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 39.05 1whw h TYR 96 CO 0.04 0.12 -1.19 0.00 -1.64 0.00 0.00 178.16 175.50 1whw h ALA 97 N 1.88 0.64 0.00 1.82 0.00 -0.71 -3.25 119.26 119.65 1whw h ALA 97 Ca -0.00 -0.82 -0.16 0.00 0.00 0.00 0.00 54.91 53.93 1whw h ALA 97 Cb 0.63 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1whw h ALA 97 CO 0.02 0.94 -1.53 0.39 0.00 0.00 0.00 179.25 179.07 1whw n GLU 98 N -3.02 0.55 0.16 0.00 1.02 -0.69 -4.67 120.64 113.98 1whw n GLU 98 Ca -0.07 0.23 -0.16 0.00 -0.02 0.00 0.00 57.16 57.15 1whw n GLU 98 Cb 0.84 -1.45 -0.08 0.00 -0.02 0.00 0.00 31.44 30.73 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 0.11 0.00 2.62 2.07 0.46 -3.40 116.25 117.11 1whw h VAL 99 Ca -0.24 0.00 -0.38 0.00 0.82 0.00 0.00 66.70 66.90 1whw h VAL 99 Cb 1.21 0.11 -0.11 0.00 -1.52 0.00 0.00 31.29 30.98 1whw h VAL 99 CO -0.15 0.00 1.86 -0.67 0.02 0.00 0.00 177.57 178.63 1whw n ASP 100 N -5.49 -0.93 0.00 0.57 2.03 -1.23 0.46 116.55 111.97 1whw n ASP 100 Ca -0.09 -0.33 0.00 0.00 0.52 0.00 0.00 54.79 54.90 1whw n ASP 100 Cb 0.40 -0.61 0.00 0.00 -0.72 0.00 0.00 41.12 40.19 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 5.49 1.99 3.72 0.27 0.00 -1.20 -4.94 105.19 110.52 1whw n GLY 101 Ca 0.64 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.41 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 -0.39 2.60 -0.09 1.61 -2.07 0.17 -4.99 119.66 116.49 1whw s GLN 102 Ca 0.00 -1.11 -0.03 0.00 -1.82 0.00 0.00 55.36 52.40 1whw s GLN 102 Cb 0.00 -2.42 -0.03 0.00 -1.09 0.00 0.00 33.01 29.46 1whw s GLN 102 CO 0.00 0.43 0.03 0.08 -1.32 0.00 0.00 175.29 174.52 1whw s VAL 103 N -1.94 4.60 -0.19 3.63 1.01 -1.26 -2.09 120.40 124.15 1whw s VAL 103 Ca 0.30 -0.14 -0.05 0.00 0.00 0.00 0.00 61.98 62.10 1whw s VAL 103 Cb -0.09 -2.95 0.07 0.00 0.00 0.00 0.00 36.38 33.42 1whw s VAL 103 CO 0.21 0.61 0.14 0.12 0.00 0.00 0.00 175.10 176.18 1whw s PHE 104 N -0.91 0.04 -1.62 5.22 5.36 -1.06 -4.84 117.98 120.16 1whw s PHE 104 Ca 0.14 -0.17 0.00 0.00 -0.96 0.00 0.00 56.93 55.94 1whw s PHE 104 Cb -0.11 -0.59 0.00 0.00 -0.34 0.00 0.00 43.02 41.97 1whw s PHE 104 CO 0.03 -0.57 0.00 1.04 -1.46 0.00 0.00 175.22 174.26 1whw n GLN 105 N 5.29 -1.77 -1.98 10.12 3.00 -1.26 -1.24 117.38 129.54 1whw n GLN 105 Ca -0.06 0.92 0.00 0.00 -0.01 0.00 0.00 57.00 57.84 1whw n GLN 105 Cb 0.49 -5.50 0.00 0.00 0.00 0.00 0.00 30.24 25.23 1whw n GLN 105 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1whw n GLY 106 N -0.82 0.56 2.86 1.08 0.00 -1.26 -5.03 105.19 102.58 1whw n GLY 106 Ca -0.21 -0.80 -0.28 0.00 0.00 0.00 0.00 46.02 44.73 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 -4.01 1.26 -0.51 1.61 1.81 -0.37 -5.08 118.95 113.66 1whw s ARG 107 Ca 0.00 -0.53 -0.26 0.00 -1.72 0.00 0.00 55.73 53.21 1whw s ARG 107 Cb 0.00 -2.05 -0.05 0.00 -0.45 0.00 0.00 34.95 32.40 1whw s ARG 107 CO 0.00 -0.49 2.14 1.41 -0.68 0.00 0.00 175.30 177.68 1whw s MET 108 N 1.66 2.44 0.06 3.54 1.75 -1.26 -2.57 119.30 124.92 1whw s MET 108 Ca -0.00 1.12 -0.30 0.00 -1.25 0.00 0.00 55.69 55.26 1whw s MET 108 Cb -0.16 -4.47 -0.05 0.00 2.84 0.00 0.00 34.83 32.99 1whw s MET 108 CO -0.07 -2.91 0.97 -0.51 -0.65 0.00 0.00 175.02 171.85 1whw s LEU 109 N 10.42 4.44 -0.07 4.11 1.43 -0.89 -4.63 118.68 133.49 1whw s LEU 109 Ca 0.84 1.74 0.03 0.00 -1.03 0.00 0.00 54.13 55.71 1whw s LEU 109 Cb -0.16 -3.58 -0.02 0.00 0.03 0.00 0.00 46.19 42.46 1whw s LEU 109 CO 0.25 -0.15 -0.17 -1.00 0.23 0.00 0.00 176.35 175.51 1whw s HIS 110 N 0.45 2.66 -0.08 0.29 3.76 -1.18 -3.23 115.29 117.96 1whw s HIS 110 Ca 0.49 -0.42 0.03 0.00 -0.15 0.00 0.00 55.06 55.02 1whw s HIS 110 Cb -0.22 -1.68 0.01 0.00 1.11 0.00 0.00 32.58 31.80 1whw s HIS 110 CO 0.29 -0.01 -0.17 0.08 -0.85 0.00 0.00 174.74 174.08 1whw s VAL 111 N -0.31 1.50 -0.01 -0.90 1.01 -1.26 -2.38 120.40 118.05 1whw s VAL 111 Ca 0.02 -0.69 0.04 0.00 0.00 0.00 0.00 61.98 61.35 1whw s VAL 111 Cb -0.13 -1.33 -0.01 0.00 0.00 0.00 0.00 36.38 34.91 1whw s VAL 111 CO 0.03 0.44 -0.13 -0.22 0.00 0.00 0.00 175.10 175.21 1whw s LEU 112 N 0.52 2.02 0.12 3.92 2.96 -0.72 -4.85 118.68 122.66 1whw s LEU 112 Ca -0.16 -0.24 -0.31 0.00 -0.22 0.00 0.00 54.13 53.20 1whw s LEU 112 Cb -0.17 -0.67 -0.08 0.00 0.50 0.00 0.00 46.19 45.77 1whw s LEU 112 CO 0.06 0.16 1.35 -2.16 -1.32 0.00 0.00 176.35 174.44 1whw s PRO 113 N -0.29 4.34 -0.13 0.98 0.04 -1.26 -2.30 135.00 136.39 1whw s PRO 113 Ca 0.05 2.04 -0.02 0.00 0.04 0.00 0.00 61.00 63.11 1whw s PRO 113 Cb -0.05 -3.25 0.04 0.00 0.04 0.00 0.00 34.50 31.28 1whw s PRO 113 CO -0.00 -0.38 0.00 0.45 0.04 0.00 0.00 177.00 177.10 1whw s SER 114 N 0.96 2.23 0.38 6.66 0.15 -1.26 -4.95 113.70 117.88 1whw s SER 114 Ca 0.62 -0.42 0.04 0.00 0.70 0.00 0.00 55.95 56.90 1whw s SER 114 Cb -0.36 -0.58 -0.05 0.00 -1.71 0.00 0.00 66.02 63.32 1whw s SER 114 CO 0.32 -0.23 0.05 -0.89 1.20 0.00 0.00 173.24 173.69 1whw s THR 115 N 1.87 1.27 -0.41 6.45 2.01 -1.26 -4.58 115.64 120.99 1whw s THR 115 Ca 0.02 -2.00 -0.34 0.00 0.31 0.00 0.00 61.69 59.68 1whw s THR 115 Cb -0.14 -2.68 -0.12 0.00 0.01 0.00 0.00 72.50 69.57 1whw s THR 115 CO -0.07 0.00 2.25 -0.38 -0.69 0.00 0.00 174.62 175.73 1whw n ILE 116 N -0.87 0.15 -2.85 1.82 -0.00 -1.26 -4.90 119.36 111.44 1whw n ILE 116 Ca -0.06 -0.29 -0.40 0.00 -0.00 0.00 0.00 62.75 62.01 1whw n ILE 116 Cb 0.66 -1.65 -0.05 0.00 -0.00 0.00 0.00 39.64 38.60 1whw n ILE 116 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.55 174.96 1whw s LYS 117 N 6.62 4.67 -0.18 0.38 -2.85 -1.26 -5.05 119.74 122.06 1whw s LYS 117 Ca 1.11 1.31 -0.28 0.00 -1.00 0.00 0.00 55.97 57.11 1whw s LYS 117 Cb -0.83 -3.32 0.10 0.00 -2.06 0.00 0.00 37.83 31.73 1whw s LYS 117 CO 0.47 0.41 0.89 -1.59 0.10 0.00 0.00 175.35 175.63 1whw s LYS 118 N -0.66 0.72 -0.02 1.78 0.00 -1.26 -5.17 119.74 115.13 1whw s LYS 118 Ca 0.41 0.43 0.01 0.00 0.00 0.00 0.00 55.97 56.81 1whw s LYS 118 Cb -0.23 0.34 0.01 0.00 0.00 0.00 0.00 37.83 37.95 1whw s LYS 118 CO 0.28 -0.17 -0.03 -1.83 0.00 0.00 0.00 175.35 173.60 1whw s GLU 119 N -0.54 0.45 0.22 1.78 -1.05 -1.26 -5.15 118.70 113.16 1whw s GLU 119 Ca -0.02 -0.06 -0.19 0.00 -0.15 0.00 0.00 54.97 54.54 1whw s GLU 119 Cb -0.02 -0.51 0.03 0.00 -0.44 0.00 0.00 34.13 33.18 1whw s GLU 119 CO 0.01 -0.03 0.59 0.00 0.95 0.00 0.00 175.26 176.79 1whw s ALA 120 N 0.54 -1.06 -0.06 -0.84 0.00 -1.26 -5.17 121.76 113.91 1whw s ALA 120 Ca -0.06 -0.21 0.02 0.00 0.00 0.00 0.00 51.96 51.70 1whw s ALA 120 Cb -0.09 0.88 -0.03 0.00 0.00 0.00 0.00 23.12 23.88 1whw s ALA 120 CO -0.01 -0.88 -0.08 0.45 0.00 0.00 0.00 175.76 175.24 1whw s SER 121 N -2.89 4.53 -0.21 0.00 0.15 -1.26 -5.10 113.70 108.92 1whw s SER 121 Ca 0.10 -0.07 -0.01 0.00 0.70 0.00 0.00 55.95 56.68 1whw s SER 121 Cb -0.03 -1.10 0.06 0.00 -1.71 0.00 0.00 66.02 63.24 1whw s SER 121 CO 0.00 0.35 -0.02 -1.58 1.20 0.00 0.00 173.24 173.20 1whw s GLN 122 N -0.85 1.21 -0.39 5.44 2.00 -1.26 -5.08 119.66 120.73 1whw s GLN 122 Ca 0.13 -0.70 0.02 0.00 -2.00 0.00 0.00 55.36 52.81 1whw s GLN 122 Cb -0.11 -2.32 0.12 0.00 0.80 0.00 0.00 33.01 31.50 1whw s GLN 122 CO 0.02 -0.59 0.16 -1.54 -0.50 0.00 0.00 175.29 172.83 1whw s SER 123 N 1.61 4.12 0.00 6.67 1.04 -1.26 -5.06 113.70 120.82 1whw s SER 123 Ca -0.03 -2.29 0.00 0.00 0.48 0.00 0.00 55.95 54.11 1whw s SER 123 Cb -0.18 -1.21 0.00 0.00 0.10 0.00 0.00 66.02 64.73 1whw s SER 123 CO -0.07 -0.33 0.00 0.61 0.98 0.00 0.00 173.24 174.43 1whw n GLY 124 N 4.02 4.33 3.55 7.32 0.00 -1.26 -5.06 105.19 118.09 1whw n GLY 124 Ca 0.04 -0.80 -0.38 0.00 0.00 0.00 0.00 46.02 44.88 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 -3.15 2.62 -0.10 1.61 0.04 -1.26 -4.95 135.00 129.82 1whw s PRO 125 Ca 0.00 0.55 -0.01 0.00 0.04 0.00 0.00 61.00 61.59 1whw s PRO 125 Cb 0.00 -4.43 0.03 0.00 0.04 0.00 0.00 34.50 30.14 1whw s PRO 125 CO 0.00 -2.78 -0.03 -1.54 0.04 0.00 0.00 177.00 172.69 1whw s SER 126 N 8.11 1.96 0.10 6.66 1.04 -1.26 -5.11 113.70 125.21 1whw s SER 126 Ca 0.67 -0.24 -0.31 0.00 0.48 0.00 0.00 55.95 56.56 1whw s SER 126 Cb -0.12 -0.65 -0.10 0.00 0.10 0.00 0.00 66.02 65.25 1whw s SER 126 CO 0.19 -0.16 1.83 -0.55 0.98 0.00 0.00 173.24 175.53 1whw s SER 127 N 1.83 6.45 0.00 7.02 0.15 -1.26 -5.21 113.70 122.68 1whw s SER 127 Ca 0.05 2.70 0.00 0.00 0.70 0.00 0.00 55.95 59.40 1whw s SER 127 Cb -0.13 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 1whw s SER 127 CO -0.07 -1.00 0.00 0.61 1.20 0.00 0.00 173.24 173.98