#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 6.79 -0.17 1.61 0.01 -1.26 -5.07 113.70 115.62 1whw s SER 31 Ca 0.00 0.94 -0.02 0.00 1.31 0.00 0.00 55.95 58.19 1whw s SER 31 Cb 0.00 -2.27 0.05 0.00 0.21 0.00 0.00 66.02 64.01 1whw s SER 31 CO 0.00 0.24 -0.00 -0.44 0.41 0.00 0.00 173.24 173.44 1whw s SER 32 N -0.62 2.70 0.81 2.44 0.01 -1.26 -5.07 113.70 112.70 1whw s SER 32 Ca 0.24 -0.66 0.00 0.00 1.31 0.00 0.00 55.95 56.84 1whw s SER 32 Cb -0.16 -0.69 0.00 0.00 0.21 0.00 0.00 66.02 65.37 1whw s SER 32 CO 0.13 -0.25 0.00 0.61 0.41 0.00 0.00 173.24 174.14 1whw n GLY 33 N 5.00 -0.85 3.95 3.44 0.00 -1.26 -4.88 105.19 110.58 1whw n GLY 33 Ca -0.10 -1.70 -0.23 0.00 0.00 0.00 0.00 46.02 43.99 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 -1.00 6.31 -0.40 1.61 0.15 -1.26 -4.99 113.70 114.12 1whw s SER 34 Ca 0.00 0.36 -0.27 0.00 0.70 0.00 0.00 55.95 56.74 1whw s SER 34 Cb 0.00 -1.99 0.02 0.00 -1.71 0.00 0.00 66.02 62.34 1whw s SER 34 CO 0.00 -0.22 1.00 -0.94 1.20 0.00 0.00 173.24 174.29 1whw s SER 35 N -3.94 6.68 0.00 5.45 1.04 -1.26 -4.65 113.70 117.02 1whw s SER 35 Ca 0.38 0.55 0.00 0.00 0.48 0.00 0.00 55.95 57.36 1whw s SER 35 Cb -0.10 -2.50 0.00 0.00 0.10 0.00 0.00 66.02 63.53 1whw s SER 35 CO 0.34 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 174.17 1whw n GLY 36 N 4.51 -1.96 2.99 7.32 0.00 -1.26 -5.14 105.19 111.64 1whw n GLY 36 Ca 0.09 0.56 -0.22 0.00 0.00 0.00 0.00 46.02 46.46 1whw n GLY 36 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whw s SER 37 N 0.16 1.33 -0.15 1.61 0.15 -1.26 -5.02 113.70 110.52 1whw s SER 37 Ca 0.00 -0.21 0.00 0.00 0.70 0.00 0.00 55.95 56.44 1whw s SER 37 Cb 0.00 -0.48 0.15 0.00 -1.71 0.00 0.00 66.02 63.98 1whw s SER 37 CO 0.00 0.04 1.68 0.61 1.20 0.00 0.00 173.24 176.76 1whw n GLY 38 N 3.56 3.08 3.78 9.45 0.00 -1.26 -4.89 105.19 118.90 1whw n GLY 38 Ca -0.21 -0.47 -0.39 0.00 0.00 0.00 0.00 46.02 44.95 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 -0.96 4.29 0.15 1.61 3.52 -1.26 -0.53 118.95 125.78 1whw s ARG 39 Ca 0.16 0.75 0.04 0.00 -0.13 0.00 0.00 55.73 56.56 1whw s ARG 39 Cb 0.13 -3.31 -0.04 0.00 -1.56 0.00 0.00 34.95 30.17 1whw s ARG 39 CO 0.01 0.45 -0.09 -0.51 -0.81 0.00 0.00 175.30 174.35 1whw s LEU 40 N -0.46 2.50 -0.22 -0.88 1.43 -0.00 -4.13 118.68 116.91 1whw s LEU 40 Ca 0.31 -1.03 -0.07 0.00 -1.03 0.00 0.00 54.13 52.30 1whw s LEU 40 Cb -0.19 -0.34 -0.03 0.00 0.03 0.00 0.00 46.19 45.66 1whw s LEU 40 CO 0.18 -0.35 0.06 0.12 0.23 0.00 0.00 176.35 176.59 1whw s PHE 41 N -3.34 3.14 0.07 0.29 5.36 -1.08 -2.75 117.98 119.68 1whw s PHE 41 Ca 0.18 -0.21 0.09 0.00 -0.96 0.00 0.00 56.93 56.03 1whw s PHE 41 Cb 0.03 -2.16 -0.03 0.00 -0.34 0.00 0.00 43.02 40.52 1whw s PHE 41 CO 0.01 -0.14 -0.25 0.08 -1.46 0.00 0.00 175.22 173.46 1whw s VAL 42 N 1.06 2.06 0.24 3.12 1.01 -1.12 -2.24 120.40 124.53 1whw s VAL 42 Ca 0.04 -1.47 0.03 0.00 0.00 0.00 0.00 61.98 60.58 1whw s VAL 42 Cb -0.14 -1.79 -0.01 0.00 0.00 0.00 0.00 36.38 34.44 1whw s VAL 42 CO 0.03 0.23 0.25 -2.11 0.00 0.00 0.00 175.10 173.50 1whw n ARG 43 N 1.49 0.36 -3.36 2.72 1.85 -1.11 -1.82 116.66 116.80 1whw n ARG 43 Ca -0.17 -2.24 -0.19 0.00 -1.00 0.00 0.00 57.85 54.24 1whw n ARG 43 Cb 0.53 1.94 0.06 0.00 -1.05 0.00 0.00 32.46 33.94 1whw n ARG 43 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 1whw n ASN 44 N -1.96 -5.52 -4.57 2.89 4.13 0.26 -3.39 115.26 107.10 1whw n ASN 44 Ca 0.04 -0.42 -0.43 0.00 1.68 0.00 0.00 54.58 55.45 1whw n ASN 44 Cb 0.43 -4.13 -0.05 0.00 -1.54 0.00 0.00 39.78 34.49 1whw n ASN 44 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1whw s LEU 45 N -6.03 4.12 0.19 3.41 1.43 -1.16 -4.46 118.68 116.19 1whw s LEU 45 Ca 0.46 0.20 -0.33 0.00 -1.03 0.00 0.00 54.13 53.43 1whw s LEU 45 Cb -0.20 -3.07 -0.14 0.00 0.03 0.00 0.00 46.19 42.81 1whw s LEU 45 CO 0.57 -0.86 1.53 -1.54 0.23 0.00 0.00 176.35 176.27 1whw n SER 46 N 6.70 3.03 0.13 2.29 3.41 -1.26 -4.09 113.62 123.83 1whw n SER 46 Ca 0.04 1.10 0.19 0.00 -0.26 0.00 0.00 58.87 59.95 1whw n SER 46 Cb 0.48 -1.44 0.75 0.00 -0.26 0.00 0.00 64.21 63.74 1whw n SER 46 CO 0.00 0.00 0.00 1.88 -0.16 0.00 0.00 175.04 176.76 1whw h TYR 47 N 5.33 0.00 -0.14 7.33 0.05 -1.95 0.28 116.97 127.87 1whw h TYR 47 Ca -0.45 0.00 -0.15 0.00 0.05 0.00 0.00 58.73 58.18 1whw h TYR 47 Cb 1.26 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.99 1whw h TYR 47 CO 0.60 0.00 -0.56 1.79 -1.05 0.00 0.00 178.16 178.94 1whw h THR 48 N 0.00 1.34 -3.44 -2.88 1.35 -1.98 -3.45 112.91 103.85 1whw h THR 48 Ca 0.16 -1.84 -0.57 0.00 -0.55 0.00 0.00 66.41 63.61 1whw h THR 48 Cb 1.05 1.84 0.14 0.00 -1.73 0.00 0.00 68.15 69.45 1whw h THR 48 CO -0.00 0.56 0.28 -0.24 -0.25 0.00 0.00 175.52 175.87 1whw n SER 49 N -3.93 1.58 -4.50 5.36 2.88 0.99 -5.01 113.62 110.98 1whw n SER 49 Ca -0.03 0.98 -0.29 0.00 -1.33 0.00 0.00 58.87 58.20 1whw n SER 49 Cb 0.60 -1.42 -0.11 0.00 -0.75 0.00 0.00 64.21 62.53 1whw n SER 49 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whw s SER 50 N -0.86 3.95 0.47 -3.46 0.01 -1.26 -4.97 113.70 107.58 1whw s SER 50 Ca 0.67 -0.54 0.30 0.00 1.31 0.00 0.00 55.95 57.69 1whw s SER 50 Cb -0.49 -0.58 1.39 0.00 0.21 0.00 0.00 66.02 66.56 1whw s SER 50 CO 0.53 0.18 1.71 -0.08 0.41 0.00 0.00 173.24 175.99 1whw h GLU 51 N 3.69 0.15 0.41 12.44 4.81 -1.96 -0.63 114.58 133.48 1whw h GLU 51 Ca -0.50 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 58.70 1whw h GLU 51 Cb 1.17 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.52 1whw h GLU 51 CO 0.47 0.10 -0.19 1.49 -0.73 0.00 0.00 179.01 180.14 1whw h GLU 52 N 0.15 -0.52 -0.97 1.92 4.57 -2.00 -2.72 114.58 115.00 1whw h GLU 52 Ca 0.70 0.04 0.30 0.00 -1.18 0.00 0.00 59.36 59.21 1whw h GLU 52 Cb 2.29 0.12 -0.18 0.00 -0.16 0.00 0.00 28.75 30.83 1whw h GLU 52 CO -0.23 -0.28 0.17 -0.44 -1.18 0.00 0.00 179.01 177.05 1whw h ASP 53 N -1.09 -0.23 0.33 1.04 5.19 -1.53 0.18 116.42 120.31 1whw h ASP 53 Ca -0.06 0.26 -0.02 0.00 -0.62 0.00 0.00 57.03 56.60 1whw h ASP 53 Cb 0.49 0.40 0.00 0.00 0.18 0.00 0.00 39.33 40.40 1whw h ASP 53 CO 0.09 -0.34 -0.16 -0.07 -3.12 0.00 0.00 179.24 175.64 1whw h LEU 54 N 0.04 -0.37 -1.15 1.55 3.38 -1.48 -1.67 115.31 115.60 1whw h LEU 54 Ca 0.65 -0.10 0.43 0.00 0.09 0.00 0.00 57.88 58.95 1whw h LEU 54 Cb 1.44 0.10 -0.16 0.00 0.09 0.00 0.00 40.66 42.12 1whw h LEU 54 CO -0.85 -0.12 0.67 -0.33 0.09 0.00 0.00 178.44 177.91 1whw h GLU 55 N -0.62 0.04 0.16 1.13 5.08 -0.33 0.81 114.58 120.85 1whw h GLU 55 Ca -0.04 -0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.04 1whw h GLU 55 Cb 0.45 -0.01 0.03 0.00 0.50 0.00 0.00 28.75 29.72 1whw h GLU 55 CO 0.07 0.02 -1.15 0.87 -1.00 0.00 0.00 179.01 177.83 1whw h LYS 56 N 0.04 0.50 -0.18 2.33 1.57 -1.23 -1.31 116.57 118.29 1whw h LYS 56 Ca 0.85 -0.75 0.05 0.00 -1.87 0.00 0.00 60.65 58.93 1whw h LYS 56 Cb 2.41 0.26 -0.07 0.00 0.08 0.00 0.00 32.23 34.91 1whw h LYS 56 CO -0.63 1.34 -0.43 1.25 -0.57 0.00 0.00 179.45 180.41 1whw h LEU 57 N 0.03 -1.35 -0.00 2.94 5.85 0.16 -2.13 115.31 120.80 1whw h LEU 57 Ca -0.19 0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.70 1whw h LEU 57 Cb 1.87 0.56 0.00 0.00 0.37 0.00 0.00 40.66 43.46 1whw h LEU 57 CO 0.22 -0.42 -0.05 -0.26 -0.34 0.00 0.00 178.44 177.59 1whw h PHE 58 N -0.46 0.06 -1.05 1.25 0.04 -1.46 -3.26 116.94 112.05 1whw h PHE 58 Ca 0.08 -0.03 0.38 0.00 2.80 0.00 0.00 57.97 61.21 1whw h PHE 58 Cb 0.62 -0.01 -0.13 0.00 2.20 0.00 0.00 35.95 38.64 1whw h PHE 58 CO -0.51 0.76 0.65 0.45 -0.60 0.00 0.00 178.31 179.06 1whw n SER 59 N -4.69 0.21 -0.12 2.17 2.88 -0.49 0.13 113.62 113.70 1whw n SER 59 Ca -0.09 1.22 -0.05 0.00 -1.33 0.00 0.00 58.87 58.62 1whw n SER 59 Cb 0.38 -0.60 0.02 0.00 -0.75 0.00 0.00 64.21 63.26 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 1.42 0.29 -0.40 -1.46 0.00 -1.42 -0.39 119.26 117.29 1whw h ALA 60 Ca 0.72 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.77 1whw h ALA 60 Cb 2.21 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 20.27 1whw h ALA 60 CO -0.46 -0.44 0.20 1.88 0.00 0.00 0.00 179.25 180.43 1whw h TYR 61 N 0.02 0.54 0.00 0.00 0.05 0.81 -3.47 116.97 114.92 1whw h TYR 61 Ca 0.20 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.97 1whw h TYR 61 Cb 0.30 -0.18 0.00 0.00 1.01 0.00 0.00 36.73 37.86 1whw h TYR 61 CO -0.34 0.39 0.00 0.41 -1.05 0.00 0.00 178.16 177.57 1whw n GLY 62 N -1.30 -0.70 3.62 3.88 0.00 -0.16 -4.90 105.19 105.63 1whw n GLY 62 Ca 0.03 -0.97 -0.43 0.00 0.00 0.00 0.00 46.02 44.65 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 -2.00 3.65 0.33 1.61 0.04 -1.26 -3.94 135.00 133.42 1whw s PRO 63 Ca 0.00 1.52 -0.28 0.00 0.04 0.00 0.00 61.00 62.28 1whw s PRO 63 Cb 0.00 -4.08 -0.10 0.00 0.04 0.00 0.00 34.50 30.37 1whw s PRO 63 CO 0.00 -1.48 1.20 -0.51 0.04 0.00 0.00 177.00 176.25 1whw s LEU 64 N 5.69 4.43 -0.20 -3.56 1.43 -1.26 -2.28 118.68 122.93 1whw s LEU 64 Ca 0.73 2.45 -0.06 0.00 -1.03 0.00 0.00 54.13 56.22 1whw s LEU 64 Cb -0.23 -3.72 -0.21 0.00 0.03 0.00 0.00 46.19 42.06 1whw s LEU 64 CO 0.31 -0.41 0.06 -0.24 0.23 0.00 0.00 176.35 176.30 1whw n SER 65 N 0.80 2.03 -3.64 2.29 2.88 0.22 -4.73 113.62 113.46 1whw n SER 65 Ca 0.00 0.11 -0.05 0.00 -1.33 0.00 0.00 58.87 57.60 1whw n SER 65 Cb 0.44 -0.70 -0.07 0.00 -0.75 0.00 0.00 64.21 63.13 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 -2.52 0.58 0.06 -1.46 2.12 -0.44 -5.01 118.70 112.03 1whw s GLU 66 Ca -0.29 1.00 0.03 0.00 0.36 0.00 0.00 54.97 56.07 1whw s GLU 66 Cb 0.08 0.12 -0.04 0.00 0.26 0.00 0.00 34.13 34.55 1whw s GLU 66 CO 0.66 -0.12 0.02 -1.17 -0.54 0.00 0.00 175.26 174.11 1whw s LEU 67 N 1.50 3.56 -0.30 2.70 2.96 -1.26 -0.56 118.68 127.27 1whw s LEU 67 Ca -0.09 -0.08 -0.01 0.00 -0.22 0.00 0.00 54.13 53.72 1whw s LEU 67 Cb -0.04 -2.20 0.10 0.00 0.50 0.00 0.00 46.19 44.54 1whw s LEU 67 CO -0.18 0.21 0.09 -2.28 -1.32 0.00 0.00 176.35 172.88 1whw s HIS 68 N -1.25 1.52 -0.49 5.38 5.65 0.14 -5.00 115.29 121.23 1whw s HIS 68 Ca 0.24 -1.58 -0.05 0.00 0.25 0.00 0.00 55.06 53.92 1whw s HIS 68 Cb -0.12 -1.57 0.13 0.00 -1.18 0.00 0.00 32.58 29.84 1whw s HIS 68 CO 0.16 -0.85 0.32 -0.47 -0.65 0.00 0.00 174.74 173.25 1whw s TYR 69 N 1.68 3.51 0.27 3.88 5.04 -1.26 -1.53 117.35 128.94 1whw s TYR 69 Ca 0.09 -2.30 -0.29 0.00 -2.44 0.00 0.00 57.07 52.12 1whw s TYR 69 Cb -0.17 -3.33 -0.10 0.00 0.35 0.00 0.00 41.96 38.71 1whw s TYR 69 CO -0.25 -0.95 1.25 -1.25 -1.34 0.00 0.00 175.55 173.01 1whw s PRO 70 N 0.92 4.44 -0.09 4.97 0.04 -1.26 -5.04 135.00 138.98 1whw s PRO 70 Ca 0.10 2.05 -0.04 0.00 0.04 0.00 0.00 61.00 63.15 1whw s PRO 70 Cb -0.23 -3.14 0.05 0.00 0.04 0.00 0.00 34.50 31.21 1whw s PRO 70 CO -0.03 -0.10 0.18 0.42 0.04 0.00 0.00 177.00 177.51 1whw s ILE 71 N -0.73 -0.17 0.26 0.56 -1.09 -1.26 -4.19 121.20 114.57 1whw s ILE 71 Ca 0.50 0.25 -0.31 0.00 -2.23 0.00 0.00 60.65 58.86 1whw s ILE 71 Cb -0.37 -0.31 -0.12 0.00 -1.58 0.00 0.00 42.46 40.08 1whw s ILE 71 CO 0.45 0.10 1.59 0.47 -1.23 0.00 0.00 174.94 176.32 1whw n ASP 72 N 4.76 3.64 0.00 3.58 8.00 -0.81 -4.83 116.55 130.89 1whw n ASP 72 Ca -0.16 1.12 0.15 0.00 0.71 0.00 0.00 54.79 56.62 1whw n ASP 72 Cb 0.51 -1.55 0.81 0.00 -0.02 0.00 0.00 41.12 40.87 1whw n ASP 72 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1whw n SER 73 N 2.63 0.00 -0.10 -2.24 2.88 -1.26 -0.36 113.62 115.16 1whw n SER 73 Ca 0.11 -0.36 -0.16 0.00 -1.33 0.00 0.00 58.87 57.13 1whw n SER 73 Cb 0.35 -0.21 -0.06 0.00 -0.75 0.00 0.00 64.21 63.54 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 -1.21 1.93 0.02 2.46 4.77 -1.26 -4.56 117.00 119.14 1whw n LEU 74 Ca 0.17 0.37 0.12 0.00 -0.03 0.00 0.00 56.01 56.64 1whw n LEU 74 Cb 0.21 -0.79 0.23 0.00 -2.33 0.00 0.00 43.42 40.73 1whw n LEU 74 CO 0.22 0.01 0.42 0.35 -1.33 0.00 0.00 177.39 177.05 1whw n THR 75 N -4.41 0.11 -2.31 -5.08 -2.24 -1.25 -4.94 114.28 94.15 1whw n THR 75 Ca -0.27 -0.09 -0.20 0.00 -2.27 0.00 0.00 64.05 61.22 1whw n THR 75 Cb 0.62 0.11 -0.02 0.00 -2.10 0.00 0.00 70.33 68.94 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 -1.58 -4.10 -0.78 4.76 0.51 -4.98 118.16 110.29 1whw n LYS 76 Ca 0.05 0.99 -0.14 0.00 -2.87 0.00 0.00 58.31 56.33 1whw n LYS 76 Cb 0.37 -5.57 -0.12 0.00 -1.84 0.00 0.00 35.03 27.86 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 -4.89 0.51 0.69 1.97 1.02 -1.23 -4.83 119.74 112.98 1whw s LYS 77 Ca 0.00 -0.59 -0.14 0.00 0.02 0.00 0.00 55.97 55.26 1whw s LYS 77 Cb 0.00 -0.35 0.02 0.00 -0.52 0.00 0.00 37.83 36.98 1whw s LYS 77 CO 0.00 0.07 1.10 -1.25 -0.92 0.00 0.00 175.35 174.36 1whw s PRO 78 N -1.15 2.64 0.00 -1.68 0.04 -1.26 -1.93 135.00 131.66 1whw s PRO 78 Ca -0.06 1.33 0.27 0.00 0.04 0.00 0.00 61.00 62.58 1whw s PRO 78 Cb -0.08 -1.93 0.89 0.00 0.04 0.00 0.00 34.50 33.42 1whw s PRO 78 CO 0.00 -1.37 1.67 1.63 0.04 0.00 0.00 177.00 178.97 1whw n LYS 79 N -2.74 0.34 0.00 4.56 4.01 -1.26 -4.81 118.16 118.26 1whw n LYS 79 Ca 0.10 -0.15 0.00 0.00 -0.51 0.00 0.00 58.31 57.75 1whw n LYS 79 Cb 0.52 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 33.55 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 1.41 1.19 3.50 0.72 0.00 -1.26 -4.91 105.19 105.84 1whw n GLY 80 Ca 0.10 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.95 1whw n GLY 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1whw s PHE 81 N -2.00 -0.62 0.36 1.61 -0.71 -1.26 -0.57 117.98 114.79 1whw s PHE 81 Ca 0.00 0.92 -0.17 0.00 -1.04 0.00 0.00 56.93 56.64 1whw s PHE 81 Cb 0.00 0.45 0.06 0.00 -1.21 0.00 0.00 43.02 42.31 1whw s PHE 81 CO 0.00 -0.66 0.81 0.00 -1.34 0.00 0.00 175.22 174.03 1whw s ALA 82 N -1.82 -0.85 -0.09 1.99 0.00 -0.76 -4.21 121.76 116.02 1whw s ALA 82 Ca -0.08 -0.69 0.00 0.00 0.00 0.00 0.00 51.96 51.20 1whw s ALA 82 Cb -0.00 0.69 0.02 0.00 0.00 0.00 0.00 23.12 23.83 1whw s ALA 82 CO 0.04 -1.00 -0.07 -0.06 0.00 0.00 0.00 175.76 174.68 1whw s PHE 83 N -2.36 1.25 -0.19 0.00 0.08 -0.58 -2.78 117.98 113.39 1whw s PHE 83 Ca 0.16 -0.54 -0.04 0.00 0.12 0.00 0.00 56.93 56.62 1whw s PHE 83 Cb -0.05 -1.06 -0.02 0.00 -0.57 0.00 0.00 43.02 41.32 1whw s PHE 83 CO 0.11 -0.40 -0.02 0.08 -0.10 0.00 0.00 175.22 174.88 1whw s VAL 84 N 1.49 3.73 -0.40 -0.44 1.01 -1.11 -0.68 120.40 124.00 1whw s VAL 84 Ca -0.00 -0.39 -0.05 0.00 0.00 0.00 0.00 61.98 61.54 1whw s VAL 84 Cb -0.13 -2.68 0.09 0.00 0.00 0.00 0.00 36.38 33.67 1whw s VAL 84 CO -0.05 0.44 0.20 -0.89 0.00 0.00 0.00 175.10 174.80 1whw s THR 85 N 1.00 3.52 0.61 3.92 2.01 0.27 -0.82 115.64 126.15 1whw s THR 85 Ca 0.01 -1.78 -0.13 0.00 0.31 0.00 0.00 61.69 60.10 1whw s THR 85 Cb -0.14 -3.29 -0.04 0.00 0.01 0.00 0.00 72.50 69.04 1whw s THR 85 CO 0.01 -0.56 1.03 -0.36 -0.69 0.00 0.00 174.62 174.05 1whw s PHE 86 N 1.24 3.34 0.00 4.92 0.40 0.31 0.68 117.98 128.87 1whw s PHE 86 Ca 0.05 1.40 -0.21 0.00 -0.60 0.00 0.00 56.93 57.58 1whw s PHE 86 Cb -0.23 -2.83 -0.21 0.00 0.51 0.00 0.00 43.02 40.26 1whw s PHE 86 CO -0.02 -0.83 1.14 0.52 0.70 0.00 0.00 175.22 176.72 1whw h MET 87 N -0.01 0.36 -6.28 0.44 2.86 -1.74 -3.35 114.93 107.21 1whw h MET 87 Ca -0.45 -0.34 -0.68 0.00 -2.06 0.00 0.00 59.70 56.17 1whw h MET 87 Cb 1.20 0.08 -0.17 0.00 0.06 0.00 0.00 31.60 32.77 1whw h MET 87 CO 0.60 1.00 -0.70 -0.06 1.06 0.00 0.00 176.91 178.81 1whw s PHE 88 N -3.41 2.89 0.27 -0.22 0.40 -1.26 -4.80 117.98 111.84 1whw s PHE 88 Ca -0.14 -0.04 0.18 0.00 -0.60 0.00 0.00 56.93 56.34 1whw s PHE 88 Cb 0.03 -1.62 0.80 0.00 0.51 0.00 0.00 43.02 42.75 1whw s PHE 88 CO 0.79 0.37 1.81 -1.00 0.70 0.00 0.00 175.22 177.89 1whw h PRO 89 N 4.58 0.00 0.08 0.24 0.13 -1.92 -2.99 132.00 132.13 1whw h PRO 89 Ca -0.48 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1whw h PRO 89 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1whw h PRO 89 CO 0.53 0.34 -0.04 1.05 -0.23 0.00 0.00 178.00 179.66 1whw h GLU 90 N 0.00 -0.11 -0.61 0.86 4.11 -2.00 -2.75 114.58 114.08 1whw h GLU 90 Ca -0.00 0.01 -0.06 0.00 0.07 0.00 0.00 59.36 59.37 1whw h GLU 90 Cb 0.75 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.00 1whw h GLU 90 CO 0.04 -0.02 0.15 0.45 0.07 0.00 0.00 179.01 179.70 1whw h HIS 91 N -0.17 1.02 -0.90 2.06 3.86 -1.90 -2.54 115.15 116.60 1whw h HIS 91 Ca -0.01 -0.12 0.22 0.00 -1.16 0.00 0.00 60.37 59.30 1whw h HIS 91 Cb 0.14 -0.29 -0.06 0.00 1.06 0.00 0.00 27.41 28.26 1whw h HIS 91 CO -0.05 0.86 0.61 0.00 0.86 0.00 0.00 177.93 180.21 1whw h ALA 92 N 1.04 2.43 0.01 2.45 0.00 -1.37 -0.90 119.26 122.93 1whw h ALA 92 Ca 0.19 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1whw h ALA 92 Cb 0.35 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1whw h ALA 92 CO 0.00 -0.71 -0.00 0.28 0.00 0.00 0.00 179.25 178.82 1whw h VAL 93 N 0.26 1.58 -0.81 0.00 2.07 -1.17 -2.92 116.25 115.25 1whw h VAL 93 Ca 0.46 -2.03 0.16 0.00 0.82 0.00 0.00 66.70 66.11 1whw h VAL 93 Cb 1.37 2.91 -0.10 0.00 -1.52 0.00 0.00 31.29 33.95 1whw h VAL 93 CO -0.12 0.51 0.35 0.50 0.02 0.00 0.00 177.57 178.82 1whw h LYS 94 N -0.92 0.46 -0.20 1.57 3.64 -0.98 -0.13 116.57 120.01 1whw h LYS 94 Ca -0.00 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 1whw h LYS 94 Cb 0.84 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.55 1whw h LYS 94 CO 0.00 0.30 0.04 0.00 -2.27 0.00 0.00 179.45 177.52 1whw h ALA 95 N 1.59 0.26 0.00 5.00 0.00 -1.30 -1.88 119.26 122.93 1whw h ALA 95 Ca 0.46 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 55.20 1whw h ALA 95 Cb 0.74 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1whw h ALA 95 CO -0.43 -0.07 -0.01 -0.92 0.00 0.00 0.00 179.25 177.82 1whw h TYR 96 N 0.12 0.00 0.14 0.00 3.20 -1.01 0.89 116.97 120.31 1whw h TYR 96 Ca 0.06 0.00 -0.31 0.00 3.14 0.00 0.00 58.73 61.62 1whw h TYR 96 Cb 0.30 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.57 1whw h TYR 96 CO 0.02 0.01 -1.54 0.00 -1.64 0.00 0.00 178.16 175.01 1whw h ALA 97 N 1.99 0.20 0.00 1.82 0.00 -0.61 -3.27 119.26 119.39 1whw h ALA 97 Ca -0.00 -1.07 -0.03 0.00 0.00 0.00 0.00 54.91 53.81 1whw h ALA 97 Cb 0.10 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1whw h ALA 97 CO 0.00 1.06 -0.67 0.39 0.00 0.00 0.00 179.25 180.04 1whw n GLU 98 N -3.51 0.47 -0.12 0.00 -0.58 -0.71 -4.55 120.64 111.64 1whw n GLU 98 Ca -0.17 0.50 -0.12 0.00 -0.42 0.00 0.00 57.16 56.94 1whw n GLU 98 Cb 1.05 -1.67 -0.09 0.00 -0.57 0.00 0.00 31.44 30.17 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 -0.14 2.62 2.07 0.54 -3.38 116.25 116.96 1whw h VAL 99 Ca -0.05 0.00 -0.39 0.00 0.82 0.00 0.00 66.70 67.09 1whw h VAL 99 Cb 0.66 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.34 1whw h VAL 99 CO -0.03 0.00 1.73 -0.67 0.02 0.00 0.00 177.57 178.62 1whw n ASP 100 N -5.05 -0.27 0.00 0.57 2.03 -1.23 0.11 116.55 112.71 1whw n ASP 100 Ca -0.03 -0.36 0.00 0.00 0.52 0.00 0.00 54.79 54.92 1whw n ASP 100 Cb 0.30 -0.85 0.00 0.00 -0.72 0.00 0.00 41.12 39.85 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 6.02 1.90 3.39 0.27 0.00 -1.22 -4.93 105.19 110.62 1whw n GLY 101 Ca 0.63 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.35 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 -0.10 1.84 0.06 1.61 -2.07 0.12 -5.02 119.66 116.09 1whw s GLN 102 Ca 0.00 -1.10 -0.13 0.00 -1.82 0.00 0.00 55.36 52.31 1whw s GLN 102 Cb 0.00 -2.05 -0.06 0.00 -1.09 0.00 0.00 33.01 29.82 1whw s GLN 102 CO 0.00 0.51 0.43 0.08 -1.32 0.00 0.00 175.29 174.99 1whw s VAL 103 N -0.89 5.03 -0.11 3.63 1.01 -1.26 -2.05 120.40 125.76 1whw s VAL 103 Ca 0.13 0.67 -0.03 0.00 0.00 0.00 0.00 61.98 62.76 1whw s VAL 103 Cb -0.10 -3.69 0.04 0.00 0.00 0.00 0.00 36.38 32.63 1whw s VAL 103 CO 0.04 0.40 0.04 0.12 0.00 0.00 0.00 175.10 175.70 1whw s PHE 104 N -1.28 0.49 -1.07 5.22 5.36 -0.60 -4.82 117.98 121.28 1whw s PHE 104 Ca 0.30 -0.23 -0.01 0.00 -0.96 0.00 0.00 56.93 56.04 1whw s PHE 104 Cb -0.15 -0.74 0.00 0.00 -0.34 0.00 0.00 43.02 41.79 1whw s PHE 104 CO 0.16 -0.39 0.04 1.04 -1.46 0.00 0.00 175.22 174.62 1whw n GLN 105 N 5.19 -2.36 -1.85 10.12 6.02 -1.26 -0.26 117.38 132.98 1whw n GLN 105 Ca -0.06 0.59 0.00 0.00 -0.01 0.00 0.00 57.00 57.52 1whw n GLN 105 Cb 0.49 -5.20 0.00 0.00 1.02 0.00 0.00 30.24 26.55 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 -0.84 0.54 2.79 1.08 0.00 -1.26 -4.99 105.19 102.51 1whw n GLY 106 Ca -0.14 -0.80 -0.26 0.00 0.00 0.00 0.00 46.02 44.82 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 -3.78 0.84 -0.55 1.61 1.81 0.64 -5.06 118.95 114.46 1whw s ARG 107 Ca 0.00 -0.25 -0.26 0.00 -1.72 0.00 0.00 55.73 53.50 1whw s ARG 107 Cb 0.00 -1.67 -0.04 0.00 -0.45 0.00 0.00 34.95 32.79 1whw s ARG 107 CO 0.00 -0.46 2.13 1.41 -0.68 0.00 0.00 175.30 177.70 1whw s MET 108 N 1.84 2.37 0.03 3.54 1.75 -1.26 -1.56 119.30 126.01 1whw s MET 108 Ca 0.02 1.02 -0.30 0.00 -1.25 0.00 0.00 55.69 55.17 1whw s MET 108 Cb -0.15 -4.48 -0.05 0.00 2.84 0.00 0.00 34.83 32.99 1whw s MET 108 CO -0.07 -3.00 1.16 -0.51 -0.65 0.00 0.00 175.02 171.96 1whw s LEU 109 N 10.62 4.35 -0.24 4.11 1.43 -0.87 -4.58 118.68 133.50 1whw s LEU 109 Ca 0.82 1.92 -0.01 0.00 -1.03 0.00 0.00 54.13 55.83 1whw s LEU 109 Cb -0.15 -3.57 0.03 0.00 0.03 0.00 0.00 46.19 42.52 1whw s LEU 109 CO 0.23 -0.46 -0.07 -1.00 0.23 0.00 0.00 176.35 175.29 1whw s HIS 110 N 1.28 3.06 -0.01 0.29 3.76 -1.22 -3.43 115.29 119.02 1whw s HIS 110 Ca 0.57 -1.60 -0.01 0.00 -0.15 0.00 0.00 55.06 53.88 1whw s HIS 110 Cb -0.27 -2.04 -0.04 0.00 1.11 0.00 0.00 32.58 31.34 1whw s HIS 110 CO 0.28 -0.74 0.08 0.08 -0.85 0.00 0.00 174.74 173.58 1whw s VAL 111 N 1.31 4.72 0.02 -0.90 1.01 -1.26 -2.75 120.40 122.54 1whw s VAL 111 Ca -0.00 -0.38 -0.08 0.00 0.00 0.00 0.00 61.98 61.52 1whw s VAL 111 Cb -0.17 -3.14 0.00 0.00 0.00 0.00 0.00 36.38 33.08 1whw s VAL 111 CO -0.05 0.38 0.16 -0.76 0.00 0.00 0.00 175.10 174.83 1whw s LEU 112 N -1.65 1.48 0.17 3.92 1.43 -0.95 -4.84 118.68 118.24 1whw s LEU 112 Ca 0.22 -0.27 -0.30 0.00 -1.03 0.00 0.00 54.13 52.75 1whw s LEU 112 Cb -0.12 0.79 -0.08 0.00 0.03 0.00 0.00 46.19 46.81 1whw s LEU 112 CO 0.13 -0.45 1.32 -2.16 0.23 0.00 0.00 176.35 175.42 1whw s PRO 113 N -1.86 4.38 0.02 1.29 0.04 -1.26 -2.63 135.00 134.98 1whw s PRO 113 Ca -0.11 2.04 -0.17 0.00 0.04 0.00 0.00 61.00 62.81 1whw s PRO 113 Cb -0.05 -3.21 -0.06 0.00 0.04 0.00 0.00 34.50 31.22 1whw s PRO 113 CO -0.00 -0.29 0.47 0.45 0.04 0.00 0.00 177.00 177.66 1whw s SER 114 N 0.54 6.90 -0.06 6.66 0.15 -1.26 -4.88 113.70 121.75 1whw s SER 114 Ca 0.58 1.07 -0.08 0.00 0.70 0.00 0.00 55.95 58.22 1whw s SER 114 Cb -0.36 -2.29 0.02 0.00 -1.71 0.00 0.00 66.02 61.67 1whw s SER 114 CO 0.36 0.29 0.21 0.42 1.20 0.00 0.00 173.24 175.72 1whw s THR 115 N -1.01 0.02 -0.85 6.45 -4.23 -1.26 -5.02 115.64 109.74 1whw s THR 115 Ca 0.26 -0.16 -0.22 0.00 -1.18 0.00 0.00 61.69 60.38 1whw s THR 115 Cb -0.18 -0.36 -0.19 0.00 1.34 0.00 0.00 72.50 73.12 1whw s THR 115 CO 0.15 -0.09 2.10 -0.38 -0.54 0.00 0.00 174.62 175.86 1whw n ILE 116 N 2.55 0.00 -3.14 2.99 -0.00 -1.26 -3.56 119.36 116.94 1whw n ILE 116 Ca -0.15 -0.27 -0.22 0.00 -0.00 0.00 0.00 62.75 62.11 1whw n ILE 116 Cb 0.58 -1.59 -0.04 0.00 -0.00 0.00 0.00 39.64 38.59 1whw n ILE 116 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.55 177.72 1whw n LYS 117 N 7.72 -1.25 -3.80 0.38 4.81 -1.26 -4.84 118.16 119.91 1whw n LYS 117 Ca 0.41 0.07 -0.36 0.00 -0.87 0.00 0.00 58.31 57.56 1whw n LYS 117 Cb 0.43 -3.26 -0.11 0.00 0.02 0.00 0.00 35.03 32.12 1whw n LYS 117 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 1whw s LYS 118 N -4.84 3.89 -0.44 1.64 2.20 -1.23 -5.05 119.74 115.91 1whw s LYS 118 Ca 0.42 -0.37 0.02 0.00 -0.36 0.00 0.00 55.97 55.69 1whw s LYS 118 Cb -0.25 -3.38 0.13 0.00 -1.51 0.00 0.00 37.83 32.83 1whw s LYS 118 CO 0.52 0.02 0.24 -2.00 -0.36 0.00 0.00 175.35 173.77 1whw s GLU 119 N 1.09 1.34 0.13 4.03 2.12 -1.26 -4.87 118.70 121.29 1whw s GLU 119 Ca 0.05 -2.04 -0.24 0.00 0.36 0.00 0.00 54.97 53.10 1whw s GLU 119 Cb -0.14 -2.42 0.07 0.00 0.26 0.00 0.00 34.13 31.90 1whw s GLU 119 CO 0.04 -1.15 0.62 0.00 -0.54 0.00 0.00 175.26 174.22 1whw s ALA 120 N 0.32 -1.62 0.18 6.30 0.00 -1.26 -5.14 121.76 120.54 1whw s ALA 120 Ca 0.17 0.59 -0.32 0.00 0.00 0.00 0.00 51.96 52.41 1whw s ALA 120 Cb -0.25 0.78 -0.10 0.00 0.00 0.00 0.00 23.12 23.55 1whw s ALA 120 CO 0.00 -0.73 1.60 -1.54 0.00 0.00 0.00 175.76 175.10 1whw s SER 121 N -2.58 6.54 0.00 0.00 1.04 -1.26 -5.01 113.70 112.44 1whw s SER 121 Ca -0.00 2.68 0.02 0.00 0.48 0.00 0.00 55.95 59.13 1whw s SER 121 Cb -0.01 -2.60 -0.01 0.00 0.10 0.00 0.00 66.02 63.51 1whw s SER 121 CO -0.10 -0.86 -0.06 0.00 0.98 0.00 0.00 173.24 173.19 1whw s GLN 122 N 1.11 0.50 -0.23 4.02 -2.07 -1.26 -5.15 119.66 116.58 1whw s GLN 122 Ca 0.71 -0.30 -0.27 0.00 -1.82 0.00 0.00 55.36 53.68 1whw s GLN 122 Cb -0.45 -0.46 0.11 0.00 -1.09 0.00 0.00 33.01 31.12 1whw s GLN 122 CO 0.32 0.12 0.93 -1.54 -1.32 0.00 0.00 175.29 173.79 1whw s SER 123 N -0.36 -0.51 0.00 12.60 1.04 -1.26 -5.09 113.70 120.11 1whw s SER 123 Ca 0.01 0.88 0.00 0.00 0.48 0.00 0.00 55.95 57.32 1whw s SER 123 Cb -0.03 0.85 0.00 0.00 0.10 0.00 0.00 66.02 66.94 1whw s SER 123 CO -0.00 -0.25 0.00 0.61 0.98 0.00 0.00 173.24 174.58 1whw n GLY 124 N 1.89 -0.84 3.59 7.32 0.00 -1.26 -5.04 105.19 110.85 1whw n GLY 124 Ca -0.13 -1.41 -0.30 0.00 0.00 0.00 0.00 46.02 44.17 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 -4.70 -1.34 -0.22 1.61 0.04 -1.26 -5.05 135.00 124.08 1whw s PRO 125 Ca 0.00 -0.11 0.01 0.00 0.04 0.00 0.00 61.00 60.95 1whw s PRO 125 Cb 0.00 -1.59 0.05 0.00 0.04 0.00 0.00 34.50 33.00 1whw s PRO 125 CO 0.00 -3.78 -0.11 -1.12 0.04 0.00 0.00 177.00 172.03 1whw s SER 126 N -3.93 3.68 -0.18 6.66 0.01 -1.26 -5.10 113.70 113.57 1whw s SER 126 Ca 0.71 -1.02 0.00 0.00 1.31 0.00 0.00 55.95 56.95 1whw s SER 126 Cb -0.09 -1.33 0.01 0.00 0.21 0.00 0.00 66.02 64.82 1whw s SER 126 CO 0.56 -0.15 -0.16 -0.55 0.41 0.00 0.00 173.24 173.34 1whw s SER 127 N 1.31 3.42 0.00 2.44 0.15 -1.26 -5.09 113.70 114.67 1whw s SER 127 Ca -0.03 -0.58 0.00 0.00 0.70 0.00 0.00 55.95 56.04 1whw s SER 127 Cb -0.17 -1.54 0.00 0.00 -1.71 0.00 0.00 66.02 62.60 1whw s SER 127 CO -0.08 0.01 0.00 0.61 1.20 0.00 0.00 173.24 174.98