#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 6.59 -1.41 1.61 0.01 -1.26 -4.20 113.70 115.03 1whw s SER 31 Ca 0.00 0.34 -0.12 0.00 1.31 0.00 0.00 55.95 57.48 1whw s SER 31 Cb 0.00 -2.48 0.12 0.00 0.21 0.00 0.00 66.02 63.87 1whw s SER 31 CO 0.00 -1.04 0.30 -1.20 0.41 0.00 0.00 173.24 171.70 1whw n SER 32 N 7.21 -0.61 -4.26 2.44 7.64 -1.26 -4.88 113.62 119.90 1whw n SER 32 Ca 0.08 -1.01 -0.27 0.00 1.01 0.00 0.00 58.87 58.67 1whw n SER 32 Cb 0.48 -1.28 0.17 0.00 -1.01 0.00 0.00 64.21 62.57 1whw n SER 32 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whw s GLY 33 N -3.31 1.79 0.00 0.23 0.00 -1.26 -5.06 107.32 99.71 1whw s GLY 33 Ca 0.42 -1.57 0.00 0.00 0.00 0.00 0.00 44.72 43.57 1whw s GLY 33 CO 0.82 -0.83 0.00 1.44 0.00 0.00 0.00 173.10 174.53 1whw n SER 34 N -3.43 0.69 -3.76 1.64 7.64 -1.26 -4.96 113.62 110.17 1whw n SER 34 Ca 0.17 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.81 1whw n SER 34 Cb 0.60 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.83 1whw n SER 34 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whw n SER 35 N -2.85 -2.07 -2.75 6.43 7.64 -1.26 -4.91 113.62 113.85 1whw n SER 35 Ca 0.00 -0.81 -0.03 0.00 1.01 0.00 0.00 58.87 59.03 1whw n SER 35 Cb 0.45 -3.98 0.06 0.00 -1.01 0.00 0.00 64.21 59.73 1whw n SER 35 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whw n GLY 36 N -1.63 1.70 3.71 0.23 0.00 -1.26 -4.95 105.19 102.99 1whw n GLY 36 Ca -0.21 -0.94 -0.41 0.00 0.00 0.00 0.00 46.02 44.45 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 -3.05 7.29 -0.15 1.61 1.04 -1.26 -4.89 113.70 114.28 1whw s SER 37 Ca 0.24 1.56 0.05 0.00 0.48 0.00 0.00 55.95 58.28 1whw s SER 37 Cb 0.38 -2.53 0.16 0.00 0.10 0.00 0.00 66.02 64.13 1whw s SER 37 CO -0.03 -0.20 0.93 0.61 0.98 0.00 0.00 173.24 175.53 1whw n GLY 38 N 2.87 0.16 3.74 7.32 0.00 -1.26 -3.32 105.19 114.70 1whw n GLY 38 Ca 0.04 -0.06 -0.40 0.00 0.00 0.00 0.00 46.02 45.59 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 0.05 4.68 -0.00 1.61 3.52 -1.26 -1.42 118.95 126.13 1whw s ARG 39 Ca 0.04 1.34 -0.01 0.00 -0.13 0.00 0.00 55.73 56.97 1whw s ARG 39 Cb 0.17 -3.33 -0.00 0.00 -1.56 0.00 0.00 34.95 30.22 1whw s ARG 39 CO -0.05 0.35 0.02 -0.51 -0.81 0.00 0.00 175.30 174.30 1whw s LEU 40 N -0.46 1.97 -0.18 -0.88 1.43 -0.11 -4.29 118.68 116.16 1whw s LEU 40 Ca 0.42 -0.15 -0.08 0.00 -1.03 0.00 0.00 54.13 53.29 1whw s LEU 40 Cb -0.23 0.16 -0.04 0.00 0.03 0.00 0.00 46.19 46.10 1whw s LEU 40 CO 0.28 -0.14 0.10 0.12 0.23 0.00 0.00 176.35 176.94 1whw s PHE 41 N -0.60 3.36 0.01 0.29 5.36 -1.14 -2.18 117.98 123.08 1whw s PHE 41 Ca -0.07 0.24 0.03 0.00 -0.96 0.00 0.00 56.93 56.18 1whw s PHE 41 Cb -0.04 -2.08 -0.01 0.00 -0.34 0.00 0.00 43.02 40.55 1whw s PHE 41 CO -0.00 0.30 -0.10 0.08 -1.46 0.00 0.00 175.22 174.04 1whw s VAL 42 N 0.12 0.76 0.24 3.12 1.01 -0.88 -2.19 120.40 122.58 1whw s VAL 42 Ca 0.07 -0.65 -0.04 0.00 0.00 0.00 0.00 61.98 61.36 1whw s VAL 42 Cb -0.12 -0.69 -0.02 0.00 0.00 0.00 0.00 36.38 35.55 1whw s VAL 42 CO -0.00 0.04 0.29 0.00 0.00 0.00 0.00 175.10 175.43 1whw s ARG 43 N -0.68 1.44 -0.31 2.72 1.70 -0.87 -1.11 118.95 121.84 1whw s ARG 43 Ca 0.01 -1.56 -0.00 0.00 -0.47 0.00 0.00 55.73 53.71 1whw s ARG 43 Cb -0.06 0.36 0.00 0.00 -0.57 0.00 0.00 34.95 34.68 1whw s ARG 43 CO 0.00 -0.54 0.26 -1.71 -1.08 0.00 0.00 175.30 172.23 1whw n ASN 44 N -0.55 -2.01 -4.89 -2.89 5.15 -0.45 -1.98 115.26 107.64 1whw n ASN 44 Ca 0.01 -0.16 -0.31 0.00 -0.60 0.00 0.00 54.58 53.52 1whw n ASN 44 Cb 0.64 -1.70 -0.05 0.00 -0.53 0.00 0.00 39.78 38.14 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 -3.13 4.18 -0.34 1.20 2.01 -1.26 -4.16 118.68 117.18 1whw s LEU 45 Ca 0.00 0.78 -0.26 0.00 0.01 0.00 0.00 54.13 54.66 1whw s LEU 45 Cb -0.00 -3.54 0.01 0.00 0.01 0.00 0.00 46.19 42.67 1whw s LEU 45 CO 0.19 -0.06 0.94 -0.55 1.01 0.00 0.00 176.35 177.88 1whw s SER 46 N -2.53 6.75 0.31 2.29 0.15 -1.26 -4.70 113.70 114.71 1whw s SER 46 Ca 0.45 0.73 0.06 0.00 0.70 0.00 0.00 55.95 57.89 1whw s SER 46 Cb -0.11 -2.47 0.87 0.00 -1.71 0.00 0.00 66.02 62.59 1whw s SER 46 CO 0.24 -0.81 1.61 1.88 1.20 0.00 0.00 173.24 177.35 1whw h TYR 47 N 8.30 0.32 -0.78 3.44 0.05 -1.97 1.10 116.97 127.43 1whw h TYR 47 Ca -0.23 0.06 0.10 0.00 0.05 0.00 0.00 58.73 58.71 1whw h TYR 47 Cb 1.08 0.02 -0.05 0.00 1.01 0.00 0.00 36.73 38.78 1whw h TYR 47 CO 0.82 -0.35 0.51 1.79 -1.05 0.00 0.00 178.16 179.88 1whw h THR 48 N 0.10 0.94 -4.02 -2.88 1.35 -1.99 -3.43 112.91 102.98 1whw h THR 48 Ca 0.64 -0.24 -0.56 0.00 -0.55 0.00 0.00 66.41 65.70 1whw h THR 48 Cb 1.41 0.18 0.15 0.00 -1.73 0.00 0.00 68.15 68.16 1whw h THR 48 CO -0.78 0.13 0.50 -1.20 -0.25 0.00 0.00 175.52 173.92 1whw n SER 49 N -4.50 2.16 -4.56 5.36 7.64 0.38 -5.02 113.62 115.07 1whw n SER 49 Ca 0.13 0.88 -0.25 0.00 1.01 0.00 0.00 58.87 60.64 1whw n SER 49 Cb 0.33 -1.55 -0.09 0.00 -1.01 0.00 0.00 64.21 61.89 1whw n SER 49 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whw s SER 50 N -1.20 4.13 0.32 6.43 0.01 -1.26 -4.94 113.70 117.19 1whw s SER 50 Ca 0.78 -0.70 0.08 0.00 1.31 0.00 0.00 55.95 57.43 1whw s SER 50 Cb -0.40 -0.63 0.95 0.00 0.21 0.00 0.00 66.02 66.14 1whw s SER 50 CO 0.44 0.07 1.60 -0.08 0.41 0.00 0.00 173.24 175.68 1whw h GLU 51 N 2.58 0.08 0.07 12.44 4.81 -1.97 0.29 114.58 132.87 1whw h GLU 51 Ca -0.45 -0.00 0.02 0.00 -0.13 0.00 0.00 59.36 58.79 1whw h GLU 51 Cb 1.23 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 30.56 1whw h GLU 51 CO 0.56 0.05 -0.16 1.49 -0.73 0.00 0.00 179.01 180.22 1whw h GLU 52 N 0.08 -0.28 -0.79 1.92 4.81 -2.00 -2.01 114.58 116.31 1whw h GLU 52 Ca 0.67 0.02 0.19 0.00 -0.13 0.00 0.00 59.36 60.11 1whw h GLU 52 Cb 1.54 0.06 -0.13 0.00 0.63 0.00 0.00 28.75 30.85 1whw h GLU 52 CO -0.79 -0.19 0.07 0.22 -0.73 0.00 0.00 179.01 177.59 1whw h ASP 53 N -0.29 -0.25 0.11 1.04 3.58 -0.82 -0.15 116.42 119.63 1whw h ASP 53 Ca 0.03 0.20 -0.01 0.00 0.42 0.00 0.00 57.03 57.67 1whw h ASP 53 Cb 0.32 0.32 0.00 0.00 1.72 0.00 0.00 39.33 41.70 1whw h ASP 53 CO -0.10 -0.17 -0.05 -0.07 -2.88 0.00 0.00 179.24 175.97 1whw h LEU 54 N 0.13 -0.12 -0.27 2.28 3.38 -1.17 -0.84 115.31 118.71 1whw h LEU 54 Ca 0.45 -0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.43 1whw h LEU 54 Cb 0.83 0.03 -0.08 0.00 0.09 0.00 0.00 40.66 41.53 1whw h LEU 54 CO -0.66 -0.02 -0.38 -0.33 0.09 0.00 0.00 178.44 177.13 1whw h GLU 55 N -0.21 -0.36 -0.22 1.13 5.08 -0.35 -0.83 114.58 118.83 1whw h GLU 55 Ca -0.01 0.02 0.03 0.00 -1.00 0.00 0.00 59.36 58.40 1whw h GLU 55 Cb 0.17 0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.47 1whw h GLU 55 CO 0.02 -0.24 0.05 0.87 -1.00 0.00 0.00 179.01 178.71 1whw h LYS 56 N -0.37 0.13 -0.07 2.33 1.57 -1.19 0.83 116.57 119.79 1whw h LYS 56 Ca 0.12 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.91 1whw h LYS 56 Cb 0.58 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.83 1whw h LYS 56 CO -0.47 0.09 -0.28 1.25 -0.57 0.00 0.00 179.45 179.47 1whw h LEU 57 N 0.14 -0.88 0.60 2.94 5.85 -0.33 -0.42 115.31 123.21 1whw h LEU 57 Ca 0.10 0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.89 1whw h LEU 57 Cb 0.09 0.34 0.01 0.00 0.37 0.00 0.00 40.66 41.47 1whw h LEU 57 CO -0.12 -0.24 -0.29 -0.26 -0.34 0.00 0.00 178.44 177.19 1whw h PHE 58 N -0.29 -0.75 -0.74 1.25 0.04 -1.12 -3.16 116.94 112.17 1whw h PHE 58 Ca 0.02 -0.02 0.24 0.00 2.80 0.00 0.00 57.97 61.01 1whw h PHE 58 Cb 0.34 0.25 -0.14 0.00 2.20 0.00 0.00 35.95 38.60 1whw h PHE 58 CO -0.52 -0.42 0.14 0.45 -0.60 0.00 0.00 178.31 177.36 1whw n SER 59 N -5.33 0.03 -0.35 2.17 2.88 0.29 0.80 113.62 114.10 1whw n SER 59 Ca -0.11 1.25 0.07 0.00 -1.33 0.00 0.00 58.87 58.75 1whw n SER 59 Cb 0.34 -0.50 0.16 0.00 -0.75 0.00 0.00 64.21 63.46 1whw n SER 59 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1whw n ALA 60 N -3.02 0.28 -0.10 -1.46 0.00 -0.17 0.47 120.51 116.50 1whw n ALA 60 Ca 0.21 1.09 -0.09 0.00 0.00 0.00 0.00 53.44 54.64 1whw n ALA 60 Cb 0.70 -0.67 -0.02 0.00 0.00 0.00 0.00 19.45 19.46 1whw n ALA 60 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.50 179.38 1whw h TYR 61 N 0.00 0.47 -2.52 0.00 -1.99 0.22 -3.47 116.97 109.67 1whw h TYR 61 Ca 0.49 -0.02 0.15 0.00 2.00 0.00 0.00 58.73 61.36 1whw h TYR 61 Cb 0.80 -0.15 -0.04 0.00 2.00 0.00 0.00 36.73 39.34 1whw h TYR 61 CO -0.73 0.40 0.54 0.20 -0.00 0.00 0.00 178.16 178.58 1whw s GLY 62 N -2.74 0.05 0.07 3.88 0.00 0.18 -5.06 107.32 103.70 1whw s GLY 62 Ca -0.13 -0.26 -0.31 0.00 0.00 0.00 0.00 44.72 44.02 1whw s GLY 62 CO 0.73 1.64 1.39 2.56 0.00 0.00 0.00 173.10 179.42 1whw s PRO 63 N -2.43 4.31 0.51 2.90 0.04 -1.26 -4.01 135.00 135.06 1whw s PRO 63 Ca 0.19 2.03 -0.03 0.00 0.04 0.00 0.00 61.00 63.23 1whw s PRO 63 Cb -0.02 -3.37 -0.01 0.00 0.04 0.00 0.00 34.50 31.13 1whw s PRO 63 CO 0.05 -0.48 0.79 -0.51 0.04 0.00 0.00 177.00 176.88 1whw s LEU 64 N 1.59 3.49 -0.11 -3.56 1.43 -1.26 -0.97 118.68 119.28 1whw s LEU 64 Ca 0.64 0.61 -0.05 0.00 -1.03 0.00 0.00 54.13 54.30 1whw s LEU 64 Cb -0.35 -3.48 -0.05 0.00 0.03 0.00 0.00 46.19 42.34 1whw s LEU 64 CO 0.29 -0.81 -0.14 -1.54 0.23 0.00 0.00 176.35 174.38 1whw n SER 65 N -2.32 1.00 -3.73 2.29 3.41 0.16 -4.41 113.62 110.02 1whw n SER 65 Ca 0.02 0.12 -0.14 0.00 -0.26 0.00 0.00 58.87 58.62 1whw n SER 65 Cb 0.57 -0.32 -0.09 0.00 -0.26 0.00 0.00 64.21 64.11 1whw n SER 65 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 1whw s GLU 66 N -2.21 0.60 0.10 4.33 2.56 -0.95 -5.02 118.70 118.10 1whw s GLU 66 Ca -0.16 0.23 0.09 0.00 0.00 0.00 0.00 54.97 55.14 1whw s GLU 66 Cb 0.06 0.28 -0.03 0.00 2.00 0.00 0.00 34.13 36.43 1whw s GLU 66 CO 0.20 -0.13 -0.23 -1.17 -0.56 0.00 0.00 175.26 173.37 1whw s LEU 67 N -0.52 2.28 -0.29 2.70 2.96 -1.26 -1.38 118.68 123.17 1whw s LEU 67 Ca -0.06 -0.67 -0.01 0.00 -0.22 0.00 0.00 54.13 53.16 1whw s LEU 67 Cb -0.04 -1.03 0.09 0.00 0.50 0.00 0.00 46.19 45.72 1whw s LEU 67 CO 0.03 0.12 0.08 -2.28 -1.32 0.00 0.00 176.35 172.99 1whw s HIS 68 N -1.05 1.55 -0.49 5.38 5.65 -0.68 -4.99 115.29 120.65 1whw s HIS 68 Ca 0.09 -1.55 0.00 0.00 0.25 0.00 0.00 55.06 53.85 1whw s HIS 68 Cb -0.10 -1.56 0.13 0.00 -1.18 0.00 0.00 32.58 29.88 1whw s HIS 68 CO 0.04 -0.83 0.26 -0.47 -0.65 0.00 0.00 174.74 173.09 1whw s TYR 69 N 1.67 3.45 0.49 3.88 5.04 -1.26 -2.37 117.35 128.25 1whw s TYR 69 Ca 0.07 -2.84 -0.22 0.00 -2.44 0.00 0.00 57.07 51.64 1whw s TYR 69 Cb -0.17 -3.04 -0.07 0.00 0.35 0.00 0.00 41.96 39.03 1whw s TYR 69 CO -0.23 -0.86 1.15 -1.25 -1.34 0.00 0.00 175.55 173.03 1whw s PRO 70 N 0.31 3.61 -0.04 4.97 0.04 -1.26 -5.05 135.00 137.59 1whw s PRO 70 Ca 0.14 1.72 -0.05 0.00 0.04 0.00 0.00 61.00 62.85 1whw s PRO 70 Cb -0.22 -2.26 0.01 0.00 0.04 0.00 0.00 34.50 32.06 1whw s PRO 70 CO -0.03 -0.66 0.12 0.42 0.04 0.00 0.00 177.00 176.89 1whw s ILE 71 N -1.62 0.02 0.46 0.56 -1.09 -1.26 -4.05 121.20 114.22 1whw s ILE 71 Ca 0.67 -0.16 -0.23 0.00 -2.23 0.00 0.00 60.65 58.71 1whw s ILE 71 Cb -0.27 -0.23 -0.07 0.00 -1.58 0.00 0.00 42.46 40.30 1whw s ILE 71 CO 0.32 -0.09 1.15 -0.62 -1.23 0.00 0.00 174.94 174.47 1whw s ASP 72 N -0.24 6.18 0.00 3.58 -1.08 0.06 -4.85 116.67 120.31 1whw s ASP 72 Ca -0.03 2.25 0.27 0.00 -0.52 0.00 0.00 52.55 54.52 1whw s ASP 72 Cb -0.02 -2.60 0.92 0.00 -1.46 0.00 0.00 42.92 39.75 1whw s ASP 72 CO 0.00 -0.91 1.69 -1.20 0.52 0.00 0.00 175.17 175.28 1whw n SER 73 N -0.56 0.33 -0.07 -0.34 7.64 -1.26 -1.71 113.62 117.66 1whw n SER 73 Ca 0.08 -0.06 -0.13 0.00 1.01 0.00 0.00 58.87 59.76 1whw n SER 73 Cb 0.49 -0.09 -0.04 0.00 -1.01 0.00 0.00 64.21 63.56 1whw n SER 73 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1whw n LEU 74 N -1.37 1.49 -0.03 -3.43 4.77 -1.26 -4.61 117.00 112.57 1whw n LEU 74 Ca 0.08 0.25 0.14 0.00 -0.03 0.00 0.00 56.01 56.44 1whw n LEU 74 Cb 0.33 -0.58 0.54 0.00 -2.33 0.00 0.00 43.42 41.38 1whw n LEU 74 CO 0.30 -0.01 0.82 0.35 -1.33 0.00 0.00 177.39 177.52 1whw n THR 75 N -3.99 0.00 -2.55 -5.08 -2.24 -1.26 -4.91 114.28 94.26 1whw n THR 75 Ca -0.24 -0.01 -0.14 0.00 -2.27 0.00 0.00 64.05 61.39 1whw n THR 75 Cb 0.56 -0.22 -0.00 0.00 -2.10 0.00 0.00 70.33 68.57 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 -1.35 -2.41 -4.10 -0.78 4.01 -0.69 -4.93 118.16 107.90 1whw n LYS 76 Ca 0.09 0.59 -0.11 0.00 -0.51 0.00 0.00 58.31 58.37 1whw n LYS 76 Cb 0.32 -5.21 -0.11 0.00 -0.51 0.00 0.00 35.03 29.52 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 -5.14 0.64 0.53 1.97 1.02 -1.25 -4.77 119.74 112.75 1whw s LYS 77 Ca 0.05 -1.04 -0.20 0.00 0.02 0.00 0.00 55.97 54.80 1whw s LYS 77 Cb -0.02 -0.15 -0.06 0.00 -0.52 0.00 0.00 37.83 37.07 1whw s LYS 77 CO 0.06 -0.01 1.14 -1.25 -0.92 0.00 0.00 175.35 174.37 1whw s PRO 78 N -2.79 3.43 0.43 -1.68 0.04 -1.26 -0.76 135.00 132.41 1whw s PRO 78 Ca 0.01 1.64 0.23 0.00 0.04 0.00 0.00 61.00 62.91 1whw s PRO 78 Cb -0.01 -2.07 0.33 0.00 0.04 0.00 0.00 34.50 32.78 1whw s PRO 78 CO -0.03 -0.80 1.60 0.87 0.04 0.00 0.00 177.00 178.69 1whw h LYS 79 N 1.35 0.00 0.00 4.56 6.56 -1.96 -3.46 116.57 123.62 1whw h LYS 79 Ca -0.50 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.09 1whw h LYS 79 Cb 1.26 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.92 1whw h LYS 79 CO 0.57 0.03 0.00 0.41 -2.06 0.00 0.00 179.45 178.40 1whw n GLY 80 N 1.10 0.95 3.55 3.86 0.00 -1.26 -4.94 105.19 108.45 1whw n GLY 80 Ca 0.04 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.36 -0.58 0.19 1.61 -0.12 -1.26 -1.34 117.98 115.12 1whw s PHE 81 Ca 0.00 1.07 -0.23 0.00 -0.05 0.00 0.00 56.93 57.72 1whw s PHE 81 Cb 0.00 0.40 0.05 0.00 -0.63 0.00 0.00 43.02 42.85 1whw s PHE 81 CO 0.00 -0.49 0.71 0.00 -0.05 0.00 0.00 175.22 175.40 1whw s ALA 82 N -0.92 -1.48 -0.20 1.99 0.00 -0.26 -4.30 121.76 116.59 1whw s ALA 82 Ca -0.06 0.19 0.01 0.00 0.00 0.00 0.00 51.96 52.10 1whw s ALA 82 Cb -0.01 0.80 0.04 0.00 0.00 0.00 0.00 23.12 23.95 1whw s ALA 82 CO 0.06 -0.90 -0.11 -0.06 0.00 0.00 0.00 175.76 174.75 1whw s PHE 83 N -3.70 2.45 -0.13 0.00 0.40 -1.00 -2.08 117.98 113.92 1whw s PHE 83 Ca 0.06 -1.59 -0.05 0.00 -0.60 0.00 0.00 56.93 54.76 1whw s PHE 83 Cb -0.03 -1.66 -0.04 0.00 0.51 0.00 0.00 43.02 41.80 1whw s PHE 83 CO -0.03 -0.75 0.03 0.08 0.70 0.00 0.00 175.22 175.25 1whw s VAL 84 N 1.39 4.56 -0.29 -0.44 1.01 -0.93 -1.69 120.40 124.00 1whw s VAL 84 Ca -0.01 -0.14 0.02 0.00 0.00 0.00 0.00 61.98 61.85 1whw s VAL 84 Cb -0.16 -2.98 0.08 0.00 0.00 0.00 0.00 36.38 33.32 1whw s VAL 84 CO -0.08 0.55 0.01 -0.89 0.00 0.00 0.00 175.10 174.68 1whw s THR 85 N -0.33 1.75 0.63 3.92 2.01 -0.48 -0.94 115.64 122.21 1whw s THR 85 Ca 0.08 -1.71 -0.15 0.00 0.31 0.00 0.00 61.69 60.21 1whw s THR 85 Cb -0.12 -2.15 -0.02 0.00 0.01 0.00 0.00 72.50 70.22 1whw s THR 85 CO 0.02 -0.39 1.09 -0.36 -0.69 0.00 0.00 174.62 174.29 1whw s PHE 86 N 1.22 2.77 0.05 4.92 0.40 -0.51 0.40 117.98 127.24 1whw s PHE 86 Ca 0.03 1.53 -0.23 0.00 -0.60 0.00 0.00 56.93 57.67 1whw s PHE 86 Cb -0.19 -3.11 -0.14 0.00 0.51 0.00 0.00 43.02 40.09 1whw s PHE 86 CO -0.10 -1.45 1.52 0.52 0.70 0.00 0.00 175.22 176.41 1whw h MET 87 N 0.23 0.13 -6.36 0.44 2.86 -1.26 -3.39 114.93 107.59 1whw h MET 87 Ca -0.47 -0.03 -0.66 0.00 -2.06 0.00 0.00 59.70 56.47 1whw h MET 87 Cb 1.24 -0.02 -0.15 0.00 0.06 0.00 0.00 31.60 32.73 1whw h MET 87 CO 0.55 0.34 -0.69 -0.06 1.06 0.00 0.00 176.91 178.11 1whw s PHE 88 N -5.22 2.90 0.17 -0.22 0.08 -1.26 -4.67 117.98 109.77 1whw s PHE 88 Ca -0.14 -0.05 -0.07 0.00 0.12 0.00 0.00 56.93 56.78 1whw s PHE 88 Cb 0.05 -1.55 0.05 0.00 -0.57 0.00 0.00 43.02 41.00 1whw s PHE 88 CO 0.69 0.43 1.52 -1.00 -0.10 0.00 0.00 175.22 176.75 1whw h PRO 89 N 3.93 0.80 -0.01 0.24 0.13 -1.85 -2.89 132.00 132.35 1whw h PRO 89 Ca -0.48 -0.42 0.00 0.00 -0.87 0.00 0.00 66.00 64.23 1whw h PRO 89 Cb 1.17 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.31 1whw h PRO 89 CO 0.56 1.05 0.02 1.05 -0.23 0.00 0.00 178.00 180.45 1whw h GLU 90 N 0.66 0.00 0.12 0.86 4.11 -1.96 -2.29 114.58 116.07 1whw h GLU 90 Ca 0.05 0.00 -0.20 0.00 0.07 0.00 0.00 59.36 59.28 1whw h GLU 90 Cb 0.96 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.22 1whw h GLU 90 CO 0.09 0.00 -0.96 0.45 0.07 0.00 0.00 179.01 178.66 1whw h HIS 91 N 0.00 0.45 -0.97 2.06 3.86 -1.93 -3.26 115.15 115.36 1whw h HIS 91 Ca 0.01 -0.33 0.19 0.00 -1.16 0.00 0.00 60.37 59.08 1whw h HIS 91 Cb 0.04 -0.02 -0.09 0.00 1.06 0.00 0.00 27.41 28.40 1whw h HIS 91 CO 0.00 1.37 0.61 0.00 0.86 0.00 0.00 177.93 180.77 1whw h ALA 92 N 0.01 1.86 0.66 2.45 0.00 -1.22 -2.06 119.26 120.95 1whw h ALA 92 Ca -0.19 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 1whw h ALA 92 Cb 1.62 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 19.34 1whw h ALA 92 CO 0.10 -0.19 -0.32 0.28 0.00 0.00 0.00 179.25 179.12 1whw h VAL 93 N 0.66 0.15 -0.92 0.00 2.07 -1.61 0.13 116.25 116.74 1whw h VAL 93 Ca 0.54 -0.30 0.26 0.00 0.82 0.00 0.00 66.70 68.01 1whw h VAL 93 Cb 0.97 0.21 -0.14 0.00 -1.52 0.00 0.00 31.29 30.81 1whw h VAL 93 CO -0.30 0.02 0.33 0.50 0.02 0.00 0.00 177.57 178.14 1whw h LYS 94 N -1.14 0.24 -0.03 1.57 3.64 -1.46 0.51 116.57 119.90 1whw h LYS 94 Ca -0.09 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.25 1whw h LYS 94 Cb 0.71 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.48 1whw h LYS 94 CO 0.15 0.16 -0.07 0.00 -2.27 0.00 0.00 179.45 177.42 1whw h ALA 95 N 1.80 0.04 -0.15 5.00 0.00 -1.33 -2.84 119.26 121.78 1whw h ALA 95 Ca 0.60 -0.33 0.04 0.00 0.00 0.00 0.00 54.91 55.23 1whw h ALA 95 Cb 1.26 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.04 1whw h ALA 95 CO -0.64 -0.11 0.31 -0.92 0.00 0.00 0.00 179.25 177.89 1whw h TYR 96 N -0.47 0.00 0.19 0.00 3.20 0.11 0.91 116.97 120.90 1whw h TYR 96 Ca -0.00 0.00 -0.29 0.00 3.14 0.00 0.00 58.73 61.58 1whw h TYR 96 Cb 0.67 0.00 0.02 0.00 1.54 0.00 0.00 36.73 38.96 1whw h TYR 96 CO 0.13 0.00 -1.35 0.00 -1.64 0.00 0.00 178.16 175.30 1whw h ALA 97 N 1.52 -0.02 0.00 1.82 0.00 -0.89 -3.23 119.26 118.46 1whw h ALA 97 Ca 0.07 -0.91 -0.02 0.00 0.00 0.00 0.00 54.91 54.05 1whw h ALA 97 Cb 0.68 0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 1whw h ALA 97 CO -0.00 0.70 -0.29 0.93 0.00 0.00 0.00 179.25 180.59 1whw h GLU 98 N -0.08 0.00 -0.69 0.00 4.39 -0.79 -3.38 114.58 114.03 1whw h GLU 98 Ca -0.25 0.00 0.11 0.00 0.34 0.00 0.00 59.36 59.55 1whw h GLU 98 Cb 1.94 0.00 -0.12 0.00 -0.10 0.00 0.00 28.75 30.47 1whw h GLU 98 CO 0.18 0.17 -0.39 0.28 -1.16 0.00 0.00 179.01 178.09 1whw h VAL 99 N -1.00 0.10 -0.47 3.13 2.07 0.53 -3.39 116.25 117.22 1whw h VAL 99 Ca -0.03 0.00 -0.50 0.00 0.82 0.00 0.00 66.70 66.99 1whw h VAL 99 Cb 0.38 0.10 -0.06 0.00 -1.52 0.00 0.00 31.29 30.19 1whw h VAL 99 CO -0.02 0.00 1.71 -0.67 0.02 0.00 0.00 177.57 178.61 1whw n ASP 100 N -5.43 0.90 0.00 0.57 2.03 -1.22 0.55 116.55 113.95 1whw n ASP 100 Ca 0.04 0.01 0.00 0.00 0.52 0.00 0.00 54.79 55.36 1whw n ASP 100 Cb 0.36 -1.11 0.00 0.00 -0.72 0.00 0.00 41.12 39.65 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 6.39 1.83 3.78 0.27 0.00 -1.07 -4.94 105.19 111.45 1whw n GLY 101 Ca 0.57 -0.09 -0.32 0.00 0.00 0.00 0.00 46.02 46.18 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 -1.28 3.02 -0.16 1.61 -2.07 0.19 -4.94 119.66 116.04 1whw s GLN 102 Ca 0.00 -0.53 -0.13 0.00 -1.82 0.00 0.00 55.36 52.89 1whw s GLN 102 Cb 0.00 -2.83 -0.05 0.00 -1.09 0.00 0.00 33.01 29.05 1whw s GLN 102 CO 0.00 0.63 0.25 0.08 -1.32 0.00 0.00 175.29 174.94 1whw s VAL 103 N -1.22 5.33 -0.24 3.63 1.01 -1.26 -1.22 120.40 126.43 1whw s VAL 103 Ca 0.24 0.46 -0.02 0.00 0.00 0.00 0.00 61.98 62.66 1whw s VAL 103 Cb -0.12 -3.59 0.08 0.00 0.00 0.00 0.00 36.38 32.75 1whw s VAL 103 CO 0.15 0.41 0.06 0.12 0.00 0.00 0.00 175.10 175.84 1whw s PHE 104 N 0.36 1.25 -1.73 5.22 5.36 -0.83 -4.80 117.98 122.81 1whw s PHE 104 Ca 0.15 -1.18 0.00 0.00 -0.96 0.00 0.00 56.93 54.94 1whw s PHE 104 Cb -0.13 -1.26 0.00 0.00 -0.34 0.00 0.00 43.02 41.30 1whw s PHE 104 CO 0.03 -0.72 0.00 1.04 -1.46 0.00 0.00 175.22 174.11 1whw n GLN 105 N 4.98 -1.48 -1.57 10.12 1.13 -1.26 -1.99 117.38 127.32 1whw n GLN 105 Ca -0.07 0.99 0.00 0.00 -1.94 0.00 0.00 57.00 55.98 1whw n GLN 105 Cb 0.45 -5.49 0.00 0.00 0.11 0.00 0.00 30.24 25.31 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 -0.92 0.75 2.80 1.08 0.00 -1.26 -5.00 105.19 102.64 1whw n GLY 106 Ca -0.22 -0.68 -0.27 0.00 0.00 0.00 0.00 46.02 44.85 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 -3.35 0.95 -0.72 1.61 1.81 -0.84 -5.07 118.95 113.34 1whw s ARG 107 Ca 0.00 -0.42 -0.26 0.00 -1.72 0.00 0.00 55.73 53.34 1whw s ARG 107 Cb 0.00 -1.95 -0.04 0.00 -0.45 0.00 0.00 34.95 32.51 1whw s ARG 107 CO 0.00 -0.53 1.95 1.41 -0.68 0.00 0.00 175.30 177.45 1whw s MET 108 N 1.77 2.53 0.27 3.54 1.75 -1.26 -1.97 119.30 125.92 1whw s MET 108 Ca -0.00 0.31 -0.29 0.00 -1.25 0.00 0.00 55.69 54.46 1whw s MET 108 Cb -0.16 -4.67 -0.09 0.00 2.84 0.00 0.00 34.83 32.75 1whw s MET 108 CO -0.07 -3.08 1.23 -0.51 -0.65 0.00 0.00 175.02 171.94 1whw s LEU 109 N 9.87 4.47 -0.11 4.11 1.43 -0.36 -4.71 118.68 133.38 1whw s LEU 109 Ca 0.71 2.44 0.02 0.00 -1.03 0.00 0.00 54.13 56.27 1whw s LEU 109 Cb -0.11 -3.63 -0.01 0.00 0.03 0.00 0.00 46.19 42.48 1whw s LEU 109 CO 0.12 -0.38 -0.19 -1.00 0.23 0.00 0.00 176.35 175.13 1whw s HIS 110 N -0.76 2.67 -0.07 0.29 3.76 -0.84 -2.60 115.29 117.74 1whw s HIS 110 Ca 0.49 -0.85 0.05 0.00 -0.15 0.00 0.00 55.06 54.60 1whw s HIS 110 Cb -0.36 -1.76 -0.01 0.00 1.11 0.00 0.00 32.58 31.56 1whw s HIS 110 CO 0.44 -0.32 -0.23 0.08 -0.85 0.00 0.00 174.74 173.86 1whw s VAL 111 N 0.32 1.95 0.01 -0.90 1.01 -1.26 -2.05 120.40 119.48 1whw s VAL 111 Ca -0.15 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 60.86 1whw s VAL 111 Cb -0.17 -1.67 -0.01 0.00 0.00 0.00 0.00 36.38 34.53 1whw s VAL 111 CO 0.07 0.54 -0.06 -0.76 0.00 0.00 0.00 175.10 174.89 1whw s LEU 112 N 0.04 2.10 0.06 3.92 1.43 -0.93 -4.83 118.68 120.46 1whw s LEU 112 Ca -0.09 -0.26 -0.31 0.00 -1.03 0.00 0.00 54.13 52.44 1whw s LEU 112 Cb -0.15 -0.24 -0.07 0.00 0.03 0.00 0.00 46.19 45.76 1whw s LEU 112 CO 0.05 -0.03 1.40 -2.16 0.23 0.00 0.00 176.35 175.84 1whw s PRO 113 N -0.66 4.30 0.09 1.29 0.04 -1.26 -2.88 135.00 135.93 1whw s PRO 113 Ca -0.02 2.03 0.10 0.00 0.04 0.00 0.00 61.00 63.14 1whw s PRO 113 Cb -0.05 -3.42 -0.04 0.00 0.04 0.00 0.00 34.50 31.04 1whw s PRO 113 CO 0.00 -0.51 -0.24 0.45 0.04 0.00 0.00 177.00 176.75 1whw s SER 114 N 1.52 3.47 0.15 6.66 0.15 -1.26 -4.97 113.70 119.43 1whw s SER 114 Ca 0.65 -0.63 0.01 0.00 0.70 0.00 0.00 55.95 56.68 1whw s SER 114 Cb -0.34 -0.36 -0.04 0.00 -1.71 0.00 0.00 66.02 63.56 1whw s SER 114 CO 0.29 0.21 0.01 0.42 1.20 0.00 0.00 173.24 175.36 1whw s THR 115 N -1.00 0.53 -0.21 6.45 -4.23 -1.26 -4.84 115.64 111.09 1whw s THR 115 Ca 0.14 -1.95 -0.28 0.00 -1.18 0.00 0.00 61.69 58.42 1whw s THR 115 Cb -0.10 -2.05 0.00 0.00 1.34 0.00 0.00 72.50 71.69 1whw s THR 115 CO 0.06 -0.52 0.96 -0.63 -0.54 0.00 0.00 174.62 173.95 1whw s ILE 116 N -3.75 4.76 0.27 2.99 1.01 -1.26 -5.04 121.20 120.17 1whw s ILE 116 Ca 0.22 1.88 -0.13 0.00 0.00 0.00 0.00 60.65 62.63 1whw s ILE 116 Cb 0.06 -4.25 -0.08 0.00 0.01 0.00 0.00 42.46 38.21 1whw s ILE 116 CO 0.02 -0.10 0.64 -0.75 0.00 0.00 0.00 174.94 174.75 1whw s LYS 117 N 2.80 3.91 -0.18 2.79 2.20 -1.26 -5.08 119.74 124.93 1whw s LYS 117 Ca 0.42 0.48 -0.02 0.00 -0.36 0.00 0.00 55.97 56.49 1whw s LYS 117 Cb -0.16 -2.57 0.05 0.00 -1.51 0.00 0.00 37.83 33.65 1whw s LYS 117 CO 0.09 0.25 0.01 0.15 -0.36 0.00 0.00 175.35 175.49 1whw s LYS 118 N -2.82 0.86 -0.28 4.03 1.02 -1.26 -5.11 119.74 116.18 1whw s LYS 118 Ca 0.50 -0.42 -0.02 0.00 0.02 0.00 0.00 55.97 56.05 1whw s LYS 118 Cb -0.11 -1.99 0.04 0.00 -0.52 0.00 0.00 37.83 35.25 1whw s LYS 118 CO 0.19 -0.56 -0.02 -1.83 -0.92 0.00 0.00 175.35 172.21 1whw s GLU 119 N 1.79 2.61 0.02 1.68 -1.05 -1.26 -5.08 118.70 117.42 1whw s GLU 119 Ca -0.00 -1.14 -0.28 0.00 -0.15 0.00 0.00 54.97 53.41 1whw s GLU 119 Cb -0.16 -3.11 0.09 0.00 -0.44 0.00 0.00 34.13 30.51 1whw s GLU 119 CO -0.07 -0.53 0.79 0.00 0.95 0.00 0.00 175.26 176.40 1whw s ALA 120 N 1.29 -1.76 -0.58 -0.84 0.00 -1.26 -5.12 121.76 113.49 1whw s ALA 120 Ca -0.03 0.97 0.02 0.00 0.00 0.00 0.00 51.96 52.93 1whw s ALA 120 Cb -0.18 0.35 0.15 0.00 0.00 0.00 0.00 23.12 23.44 1whw s ALA 120 CO -0.02 -0.62 0.35 0.45 0.00 0.00 0.00 175.76 175.92 1whw s SER 121 N -2.20 4.67 -0.08 0.00 0.15 -1.26 -5.08 113.70 109.90 1whw s SER 121 Ca 0.01 -3.11 0.00 0.00 0.70 0.00 0.00 55.95 53.55 1whw s SER 121 Cb -0.01 -1.71 -0.03 0.00 -1.71 0.00 0.00 66.02 62.57 1whw s SER 121 CO -0.06 -0.24 -0.08 -1.58 1.20 0.00 0.00 173.24 172.47 1whw s GLN 122 N -0.42 2.91 -0.12 5.44 0.74 -1.26 -5.11 119.66 121.83 1whw s GLN 122 Ca 0.18 -0.58 -0.16 0.00 0.05 0.00 0.00 55.36 54.86 1whw s GLN 122 Cb -0.21 -2.61 0.04 0.00 1.10 0.00 0.00 33.01 31.32 1whw s GLN 122 CO -0.03 0.56 0.42 -1.54 -0.55 0.00 0.00 175.29 174.15 1whw s SER 123 N -0.53 -0.41 0.36 6.67 1.04 -1.26 -5.16 113.70 114.41 1whw s SER 123 Ca 0.08 0.69 -0.25 0.00 0.48 0.00 0.00 55.95 56.95 1whw s SER 123 Cb -0.12 0.74 -0.10 0.00 0.10 0.00 0.00 66.02 66.64 1whw s SER 123 CO 0.02 -0.24 0.96 -0.83 0.98 0.00 0.00 173.24 174.13 1whw s GLY 124 N -0.19 2.71 0.09 7.32 0.00 -1.26 -4.99 107.32 111.00 1whw s GLY 124 Ca -0.04 0.53 -0.16 0.00 0.00 0.00 0.00 44.72 45.06 1whw s GLY 124 CO 0.02 0.94 1.41 -0.56 0.00 0.00 0.00 173.10 174.91 1whw h PRO 125 N 2.82 0.65 -4.58 2.90 0.13 -2.02 -3.46 132.00 128.44 1whw h PRO 125 Ca -0.47 -0.34 -0.26 0.00 -0.87 0.00 0.00 66.00 64.06 1whw h PRO 125 Cb 1.19 0.01 -0.19 0.00 0.13 0.00 0.00 31.00 32.14 1whw h PRO 125 CO 0.64 0.95 -0.72 0.45 -0.23 0.00 0.00 178.00 179.08 1whw s SER 126 N -6.48 0.93 -0.23 1.44 0.15 -1.26 -5.13 113.70 103.11 1whw s SER 126 Ca -0.13 -0.68 -0.17 0.00 0.70 0.00 0.00 55.95 55.67 1whw s SER 126 Cb 0.08 0.06 -0.03 0.00 -1.71 0.00 0.00 66.02 64.41 1whw s SER 126 CO 0.82 -0.28 0.46 -0.55 1.20 0.00 0.00 173.24 174.88 1whw s SER 127 N -2.01 6.43 0.00 5.45 0.15 -1.26 -5.25 113.70 117.22 1whw s SER 127 Ca -0.04 0.52 0.00 0.00 0.70 0.00 0.00 55.95 57.13 1whw s SER 127 Cb -0.05 -2.26 0.00 0.00 -1.71 0.00 0.00 66.02 62.00 1whw s SER 127 CO -0.01 -0.19 0.00 0.61 1.20 0.00 0.00 173.24 174.85