#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whw n SER 31 N 0.00 -5.67 -3.40 1.61 7.64 -1.26 -4.98 113.62 107.57 1whw n SER 31 Ca 0.00 -0.55 0.02 0.00 1.01 0.00 0.00 58.87 59.35 1whw n SER 31 Cb 0.00 -5.03 -0.05 0.00 -1.01 0.00 0.00 64.21 58.12 1whw n SER 31 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whw s SER 32 N -3.49 -0.38 0.00 6.43 0.15 -1.26 -5.14 113.70 110.00 1whw s SER 32 Ca 0.49 0.55 0.00 0.00 0.70 0.00 0.00 55.95 57.69 1whw s SER 32 Cb -0.22 1.38 0.00 0.00 -1.71 0.00 0.00 66.02 65.48 1whw s SER 32 CO 0.73 -0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.70 1whw n GLY 33 N 4.52 0.22 3.87 9.45 0.00 -1.26 -4.96 105.19 117.03 1whw n GLY 33 Ca -0.10 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.65 1whw n GLY 33 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whw n SER 34 N 0.00 -2.30 -4.19 1.61 7.64 -1.26 -4.98 113.62 110.14 1whw n SER 34 Ca 0.00 -0.87 -0.12 0.00 1.01 0.00 0.00 58.87 58.90 1whw n SER 34 Cb 0.00 -3.65 -0.10 0.00 -1.01 0.00 0.00 64.21 59.44 1whw n SER 34 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whw s SER 35 N -3.94 1.20 0.00 6.43 0.15 -1.26 -5.04 113.70 111.25 1whw s SER 35 Ca 0.28 -1.05 0.00 0.00 0.70 0.00 0.00 55.95 55.88 1whw s SER 35 Cb -0.14 0.09 0.00 0.00 -1.71 0.00 0.00 66.02 64.26 1whw s SER 35 CO 0.85 -0.48 0.00 0.61 1.20 0.00 0.00 173.24 175.42 1whw n GLY 36 N -0.10 -0.22 3.44 9.45 0.00 -1.26 -5.12 105.19 111.38 1whw n GLY 36 Ca -0.11 -0.01 -0.34 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.59 4.67 -0.25 1.61 1.04 -1.26 -4.86 113.70 113.05 1whw s SER 37 Ca 0.00 -0.21 -0.03 0.00 0.48 0.00 0.00 55.95 56.19 1whw s SER 37 Cb 0.00 -1.78 0.04 0.00 0.10 0.00 0.00 66.02 64.38 1whw s SER 37 CO 0.00 0.10 2.58 0.61 0.98 0.00 0.00 173.24 177.52 1whw n GLY 38 N 3.98 3.73 3.79 7.32 0.00 -1.26 -4.92 105.19 117.83 1whw n GLY 38 Ca -0.17 -1.22 -0.36 0.00 0.00 0.00 0.00 46.02 44.26 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 4.47 0.03 1.61 3.52 -1.26 -1.44 118.95 124.92 1whw s ARG 39 Ca 0.43 1.34 0.01 0.00 -0.13 0.00 0.00 55.73 57.37 1whw s ARG 39 Cb 0.27 -2.69 -0.02 0.00 -1.56 0.00 0.00 34.95 30.95 1whw s ARG 39 CO -0.07 0.17 -0.05 -0.51 -0.81 0.00 0.00 175.30 174.03 1whw s LEU 40 N -2.28 2.27 -0.37 -0.88 1.43 -0.11 -3.86 118.68 114.88 1whw s LEU 40 Ca 0.53 -0.57 -0.10 0.00 -1.03 0.00 0.00 54.13 52.96 1whw s LEU 40 Cb -0.18 0.00 0.03 0.00 0.03 0.00 0.00 46.19 46.08 1whw s LEU 40 CO 0.23 -0.29 0.19 0.12 0.23 0.00 0.00 176.35 176.83 1whw s PHE 41 N -1.68 3.25 -0.12 0.29 5.36 0.36 -2.81 117.98 122.63 1whw s PHE 41 Ca -0.11 -1.09 -0.01 0.00 -0.96 0.00 0.00 56.93 54.76 1whw s PHE 41 Cb -0.08 -2.44 -0.02 0.00 -0.34 0.00 0.00 43.02 40.13 1whw s PHE 41 CO -0.01 -0.68 -0.09 0.08 -1.46 0.00 0.00 175.22 173.06 1whw s VAL 42 N 1.52 3.43 0.31 3.12 1.01 -1.03 -0.32 120.40 128.44 1whw s VAL 42 Ca 0.01 -0.54 0.03 0.00 0.00 0.00 0.00 61.98 61.49 1whw s VAL 42 Cb -0.19 -2.45 -0.04 0.00 0.00 0.00 0.00 36.38 33.69 1whw s VAL 42 CO 0.06 0.53 0.13 0.00 0.00 0.00 0.00 175.10 175.81 1whw s ARG 43 N 0.13 1.61 -0.42 2.72 1.70 -0.29 -0.84 118.95 123.55 1whw s ARG 43 Ca -0.04 -1.92 -0.01 0.00 -0.47 0.00 0.00 55.73 53.29 1whw s ARG 43 Cb -0.14 -0.31 -0.01 0.00 -0.57 0.00 0.00 34.95 33.92 1whw s ARG 43 CO 0.04 -0.39 0.36 -1.71 -1.08 0.00 0.00 175.30 172.52 1whw n ASN 44 N -0.86 -2.50 -4.84 -2.89 5.15 0.31 -1.57 115.26 108.06 1whw n ASN 44 Ca -0.01 -0.24 -0.37 0.00 -0.60 0.00 0.00 54.58 53.36 1whw n ASN 44 Cb 0.65 -2.20 -0.06 0.00 -0.53 0.00 0.00 39.78 37.64 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 -3.68 4.41 -0.12 1.20 2.01 -0.21 -4.23 118.68 118.06 1whw s LEU 45 Ca 0.05 0.67 -0.29 0.00 0.01 0.00 0.00 54.13 54.56 1whw s LEU 45 Cb -0.01 -2.31 -0.01 0.00 0.01 0.00 0.00 46.19 43.87 1whw s LEU 45 CO 0.27 0.34 1.02 -0.94 1.01 0.00 0.00 176.35 178.05 1whw s SER 46 N -0.86 7.22 0.32 2.29 1.04 -1.26 -4.22 113.70 118.22 1whw s SER 46 Ca 0.19 1.52 0.10 0.00 0.48 0.00 0.00 55.95 58.24 1whw s SER 46 Cb -0.14 -2.55 0.91 0.00 0.10 0.00 0.00 66.02 64.34 1whw s SER 46 CO 0.08 -0.48 1.70 1.88 0.98 0.00 0.00 173.24 177.39 1whw h TYR 47 N 7.16 0.89 -0.73 5.02 0.05 -1.97 0.59 116.97 127.98 1whw h TYR 47 Ca -0.30 0.04 0.18 0.00 0.05 0.00 0.00 58.73 58.71 1whw h TYR 47 Cb 1.14 -0.24 -0.04 0.00 1.01 0.00 0.00 36.73 38.60 1whw h TYR 47 CO 0.72 -0.04 0.51 1.79 -1.05 0.00 0.00 178.16 180.08 1whw h THR 48 N 0.45 0.70 -3.96 -2.88 1.35 -1.98 -3.42 112.91 103.17 1whw h THR 48 Ca 0.65 -0.06 -0.51 0.00 -0.55 0.00 0.00 66.41 65.94 1whw h THR 48 Cb 1.33 0.51 0.07 0.00 -1.73 0.00 0.00 68.15 68.32 1whw h THR 48 CO -0.53 0.03 0.53 -0.44 -0.25 0.00 0.00 175.52 174.86 1whw s SER 49 N -5.93 6.30 0.06 5.36 0.01 0.21 -5.04 113.70 114.68 1whw s SER 49 Ca -0.06 2.43 0.05 0.00 1.31 0.00 0.00 55.95 59.68 1whw s SER 49 Cb 0.21 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.78 1whw s SER 49 CO 0.76 -0.83 -0.09 -0.44 0.41 0.00 0.00 173.24 173.05 1whw s SER 50 N -1.09 4.48 0.32 2.44 0.01 -1.26 -4.95 113.70 113.65 1whw s SER 50 Ca 0.60 -0.28 0.24 0.00 1.31 0.00 0.00 55.95 57.81 1whw s SER 50 Cb -0.32 -0.94 1.10 0.00 0.21 0.00 0.00 66.02 66.07 1whw s SER 50 CO 0.41 0.22 1.15 1.21 0.41 0.00 0.00 173.24 176.64 1whw n GLU 51 N 1.09 -0.03 0.18 12.44 2.13 -1.26 0.00 120.64 135.20 1whw n GLU 51 Ca -0.14 0.92 -0.07 0.00 0.66 0.00 0.00 57.16 58.53 1whw n GLU 51 Cb 0.52 -1.82 -0.04 0.00 0.27 0.00 0.00 31.44 30.38 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 -0.46 -0.90 5.31 4.81 -2.00 -2.94 114.58 118.39 1whw h GLU 52 Ca 0.65 0.03 0.34 0.00 -0.13 0.00 0.00 59.36 60.25 1whw h GLU 52 Cb 2.08 0.11 -0.12 0.00 0.63 0.00 0.00 28.75 31.44 1whw h GLU 52 CO -0.35 -0.31 0.54 -3.47 -0.73 0.00 0.00 179.01 174.69 1whw n ASP 53 N -3.63 0.21 0.22 1.04 -0.08 0.10 0.11 116.55 114.53 1whw n ASP 53 Ca -0.06 1.15 -0.14 0.00 -1.51 0.00 0.00 54.79 54.23 1whw n ASP 53 Cb 0.19 -0.56 -0.08 0.00 2.34 0.00 0.00 41.12 43.01 1whw n ASP 53 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 1whw h LEU 54 N 0.00 -0.48 -0.55 -2.67 3.38 -1.42 -1.21 115.31 112.36 1whw h LEU 54 Ca 0.65 -0.09 0.09 0.00 0.09 0.00 0.00 57.88 58.62 1whw h LEU 54 Cb 1.93 0.12 -0.07 0.00 0.09 0.00 0.00 40.66 42.73 1whw h LEU 54 CO -0.47 -0.16 0.18 -0.33 0.09 0.00 0.00 178.44 177.74 1whw h GLU 55 N -0.80 0.33 0.00 1.13 5.08 0.99 0.89 114.58 122.20 1whw h GLU 55 Ca -0.06 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1whw h GLU 55 Cb 0.54 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.71 1whw h GLU 55 CO 0.09 0.22 -0.15 0.87 -1.00 0.00 0.00 179.01 179.05 1whw h LYS 56 N 0.34 0.00 0.25 2.33 1.79 -1.23 0.46 116.57 120.51 1whw h LYS 56 Ca 0.27 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.73 1whw h LYS 56 Cb 0.34 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 1whw h LYS 56 CO -0.30 0.15 -0.12 1.25 -1.08 0.00 0.00 179.45 179.35 1whw h LEU 57 N 0.00 -0.28 0.15 2.94 5.85 0.36 -3.27 115.31 121.06 1whw h LEU 57 Ca -0.00 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 1whw h LEU 57 Cb 0.30 0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.40 1whw h LEU 57 CO 0.02 0.17 -0.07 -0.26 -0.34 0.00 0.00 178.44 177.95 1whw h PHE 58 N -1.08 -0.19 -1.81 1.25 0.04 -0.99 -2.87 116.94 111.29 1whw h PHE 58 Ca -0.03 -0.00 0.53 0.00 2.80 0.00 0.00 57.97 61.26 1whw h PHE 58 Cb 0.26 0.06 -0.07 0.00 2.20 0.00 0.00 35.95 38.40 1whw h PHE 58 CO 0.00 0.12 1.35 1.03 -0.60 0.00 0.00 178.31 180.20 1whw h SER 59 N -0.50 0.00 -0.54 2.17 0.87 -0.21 0.81 113.55 116.15 1whw h SER 59 Ca -0.02 0.00 0.04 0.00 -1.23 0.00 0.00 61.79 60.58 1whw h SER 59 Cb 0.39 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.30 1whw h SER 59 CO 0.03 0.00 0.29 0.00 -0.53 0.00 0.00 176.83 176.63 1whw h ALA 60 N 1.01 0.70 0.00 6.23 0.00 -1.55 -0.67 119.26 124.98 1whw h ALA 60 Ca 0.86 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.77 1whw h ALA 60 Cb 3.55 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 21.23 1whw h ALA 60 CO -0.01 -0.04 -0.04 1.88 0.00 0.00 0.00 179.25 181.04 1whw h TYR 61 N 0.57 0.00 0.00 0.00 -1.99 0.49 -3.48 116.97 112.56 1whw h TYR 61 Ca 0.24 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.97 1whw h TYR 61 Cb 0.12 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.85 1whw h TYR 61 CO -0.09 0.04 0.00 0.41 -0.00 0.00 0.00 178.16 178.52 1whw n GLY 62 N -0.32 -1.88 3.77 3.88 0.00 -0.26 -4.98 105.19 105.41 1whw n GLY 62 Ca -0.01 -1.22 -0.37 0.00 0.00 0.00 0.00 46.02 44.42 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 -1.84 3.81 0.31 1.61 0.04 -1.26 -3.98 135.00 133.70 1whw s PRO 63 Ca 0.00 1.80 0.07 0.00 0.04 0.00 0.00 61.00 62.91 1whw s PRO 63 Cb 0.00 -2.46 -0.02 0.00 0.04 0.00 0.00 34.50 32.05 1whw s PRO 63 CO 0.00 -0.51 0.32 -0.51 0.04 0.00 0.00 177.00 176.34 1whw s LEU 64 N -2.92 3.78 -0.06 -3.56 1.43 -1.26 -2.36 118.68 113.73 1whw s LEU 64 Ca 0.62 -0.34 -0.02 0.00 -1.03 0.00 0.00 54.13 53.37 1whw s LEU 64 Cb -0.29 -2.41 -0.03 0.00 0.03 0.00 0.00 46.19 43.48 1whw s LEU 64 CO 0.36 -0.30 -0.07 -0.24 0.23 0.00 0.00 176.35 176.33 1whw n SER 65 N -1.41 1.78 -3.58 2.29 2.88 0.26 -4.34 113.62 111.50 1whw n SER 65 Ca -0.03 0.03 -0.16 0.00 -1.33 0.00 0.00 58.87 57.38 1whw n SER 65 Cb 0.59 -0.15 -0.07 0.00 -0.75 0.00 0.00 64.21 63.83 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 -2.12 0.95 0.01 -1.46 2.12 -0.69 -5.01 118.70 112.49 1whw s GLU 66 Ca -0.09 0.38 0.06 0.00 0.36 0.00 0.00 54.97 55.69 1whw s GLU 66 Cb 0.03 0.45 -0.02 0.00 0.26 0.00 0.00 34.13 34.85 1whw s GLU 66 CO 0.12 -0.25 -0.19 -1.17 -0.54 0.00 0.00 175.26 173.23 1whw s LEU 67 N -0.81 2.10 -0.30 2.70 2.96 -1.26 -1.14 118.68 122.93 1whw s LEU 67 Ca -0.08 -0.43 -0.00 0.00 -0.22 0.00 0.00 54.13 53.40 1whw s LEU 67 Cb -0.02 -0.95 0.10 0.00 0.50 0.00 0.00 46.19 45.82 1whw s LEU 67 CO 0.07 0.19 0.08 -2.28 -1.32 0.00 0.00 176.35 173.09 1whw s HIS 68 N -0.62 1.89 -0.54 5.38 5.65 -0.50 -5.02 115.29 121.54 1whw s HIS 68 Ca 0.07 -1.81 -0.02 0.00 0.25 0.00 0.00 55.06 53.55 1whw s HIS 68 Cb -0.08 -1.79 0.14 0.00 -1.18 0.00 0.00 32.58 29.67 1whw s HIS 68 CO 0.00 -0.87 0.34 -0.47 -0.65 0.00 0.00 174.74 173.10 1whw s TYR 69 N 1.55 3.46 0.26 3.88 5.04 -1.26 -2.16 117.35 128.12 1whw s TYR 69 Ca 0.09 -2.65 -0.29 0.00 -2.44 0.00 0.00 57.07 51.78 1whw s TYR 69 Cb -0.17 -3.18 -0.09 0.00 0.35 0.00 0.00 41.96 38.86 1whw s TYR 69 CO -0.22 -0.88 1.26 -1.25 -1.34 0.00 0.00 175.55 173.12 1whw s PRO 70 N 0.36 4.43 -0.02 4.97 0.04 -1.26 -5.04 135.00 138.48 1whw s PRO 70 Ca 0.14 2.05 -0.01 0.00 0.04 0.00 0.00 61.00 63.22 1whw s PRO 70 Cb -0.21 -3.15 0.02 0.00 0.04 0.00 0.00 34.50 31.20 1whw s PRO 70 CO -0.04 -0.13 0.04 0.42 0.04 0.00 0.00 177.00 177.34 1whw s ILE 71 N -0.58 -0.05 0.57 0.56 -1.09 -1.26 -4.15 121.20 115.19 1whw s ILE 71 Ca 0.51 0.17 -0.20 0.00 -2.23 0.00 0.00 60.65 58.89 1whw s ILE 71 Cb -0.37 -0.09 -0.05 0.00 -1.58 0.00 0.00 42.46 40.37 1whw s ILE 71 CO 0.44 0.07 1.20 -0.67 -1.23 0.00 0.00 174.94 174.74 1whw n ASP 72 N 3.94 1.89 0.10 3.58 -0.08 -0.22 -4.82 116.55 120.95 1whw n ASP 72 Ca -0.24 0.91 0.12 0.00 -1.51 0.00 0.00 54.79 54.07 1whw n ASP 72 Cb 0.52 -1.50 0.23 0.00 2.34 0.00 0.00 41.12 42.71 1whw n ASP 72 CO 0.00 0.00 0.00 0.77 0.12 0.00 0.00 177.20 178.09 1whw h SER 73 N 1.03 0.00 0.00 1.67 4.64 -1.96 -1.99 113.55 116.94 1whw h SER 73 Ca -0.49 -0.09 -0.01 0.00 -0.47 0.00 0.00 61.79 60.72 1whw h SER 73 Cb 1.33 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.42 1whw h SER 73 CO 0.55 0.04 -0.93 0.18 -0.87 0.00 0.00 176.83 175.80 1whw n LEU 74 N -2.37 1.91 0.18 5.97 4.77 -1.26 -4.50 117.00 121.70 1whw n LEU 74 Ca 0.04 0.40 0.14 0.00 -0.03 0.00 0.00 56.01 56.55 1whw n LEU 74 Cb 0.46 -0.77 0.44 0.00 -2.33 0.00 0.00 43.42 41.22 1whw n LEU 74 CO 0.34 -0.29 0.89 0.71 -1.33 0.00 0.00 177.39 177.71 1whw h THR 75 N -1.00 0.00 -2.69 -5.08 1.35 -1.98 -3.46 112.91 100.05 1whw h THR 75 Ca -0.02 -0.55 -0.40 0.00 -0.55 0.00 0.00 66.41 64.89 1whw h THR 75 Cb 0.91 1.48 -0.05 0.00 -1.73 0.00 0.00 68.15 68.76 1whw h THR 75 CO -0.01 0.00 -0.49 0.29 -0.25 0.00 0.00 175.52 175.06 1whw n LYS 76 N -2.65 -1.68 -4.17 4.72 4.76 -0.75 -4.97 118.16 113.43 1whw n LYS 76 Ca 0.03 1.02 -0.14 0.00 -2.87 0.00 0.00 58.31 56.35 1whw n LYS 76 Cb 0.37 -5.62 -0.11 0.00 -1.84 0.00 0.00 35.03 27.83 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 -4.79 0.82 0.83 1.97 1.02 -1.25 -4.79 119.74 113.55 1whw s LYS 77 Ca 0.00 -1.15 -0.11 0.00 0.02 0.00 0.00 55.97 54.73 1whw s LYS 77 Cb 0.00 -0.46 0.09 0.00 -0.52 0.00 0.00 37.83 36.94 1whw s LYS 77 CO 0.00 0.06 1.09 -1.25 -0.92 0.00 0.00 175.35 174.33 1whw s PRO 78 N -2.86 1.77 0.07 -1.68 0.04 -1.26 -1.05 135.00 130.02 1whw s PRO 78 Ca 0.05 0.99 0.24 0.00 0.04 0.00 0.00 61.00 62.32 1whw s PRO 78 Cb -0.02 -1.85 0.35 0.00 0.04 0.00 0.00 34.50 33.01 1whw s PRO 78 CO -0.01 -1.94 1.30 1.63 0.04 0.00 0.00 177.00 178.03 1whw n LYS 79 N -3.70 0.20 0.00 4.56 4.01 -1.26 -4.88 118.16 117.10 1whw n LYS 79 Ca 0.08 0.04 0.00 0.00 -0.51 0.00 0.00 58.31 57.92 1whw n LYS 79 Cb 0.54 -1.61 0.00 0.00 -0.51 0.00 0.00 35.03 33.45 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 1.39 1.66 3.47 0.72 0.00 -1.26 -4.92 105.19 106.25 1whw n GLY 80 Ca 0.04 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.48 0.28 1.61 -0.12 -1.26 0.12 117.98 116.13 1whw s PHE 81 Ca 0.00 0.38 -0.20 0.00 -0.05 0.00 0.00 56.93 57.07 1whw s PHE 81 Cb 0.00 0.53 0.05 0.00 -0.63 0.00 0.00 43.02 42.98 1whw s PHE 81 CO 0.00 -0.69 0.86 0.00 -0.05 0.00 0.00 175.22 175.33 1whw s ALA 82 N -3.14 -1.17 -0.12 1.99 0.00 -0.02 -4.46 121.76 114.83 1whw s ALA 82 Ca 0.01 -0.43 -0.00 0.00 0.00 0.00 0.00 51.96 51.54 1whw s ALA 82 Cb -0.01 0.72 0.02 0.00 0.00 0.00 0.00 23.12 23.86 1whw s ALA 82 CO -0.09 -1.02 -0.09 -0.06 0.00 0.00 0.00 175.76 174.50 1whw s PHE 83 N -2.77 1.59 -0.15 0.00 0.40 -0.92 -2.46 117.98 113.67 1whw s PHE 83 Ca 0.15 -0.81 -0.02 0.00 -0.60 0.00 0.00 56.93 55.66 1whw s PHE 83 Cb -0.04 -1.28 -0.02 0.00 0.51 0.00 0.00 43.02 42.18 1whw s PHE 83 CO 0.08 -0.53 -0.08 0.08 0.70 0.00 0.00 175.22 175.47 1whw s VAL 84 N 1.64 3.45 -0.34 -0.44 1.01 -1.12 -1.41 120.40 123.19 1whw s VAL 84 Ca 0.04 -0.51 0.00 0.00 0.00 0.00 0.00 61.98 61.51 1whw s VAL 84 Cb -0.13 -2.49 0.08 0.00 0.00 0.00 0.00 36.38 33.85 1whw s VAL 84 CO -0.08 0.50 0.06 -0.89 0.00 0.00 0.00 175.10 174.69 1whw s THR 85 N 0.45 2.75 0.76 3.92 2.01 -0.29 -0.94 115.64 124.31 1whw s THR 85 Ca -0.07 -1.91 -0.11 0.00 0.31 0.00 0.00 61.69 59.92 1whw s THR 85 Cb -0.15 -2.81 0.05 0.00 0.01 0.00 0.00 72.50 69.60 1whw s THR 85 CO 0.04 -0.42 1.08 -0.36 -0.69 0.00 0.00 174.62 174.27 1whw s PHE 86 N 1.09 2.73 0.01 4.92 0.40 -0.52 0.91 117.98 127.52 1whw s PHE 86 Ca 0.03 1.46 -0.23 0.00 -0.60 0.00 0.00 56.93 57.59 1whw s PHE 86 Cb -0.20 -3.01 -0.17 0.00 0.51 0.00 0.00 43.02 40.14 1whw s PHE 86 CO -0.05 -1.68 1.32 0.52 0.70 0.00 0.00 175.22 176.04 1whw h MET 87 N -1.04 0.16 -6.36 0.44 2.86 -1.66 -3.36 114.93 105.95 1whw h MET 87 Ca -0.44 -0.08 -0.66 0.00 -2.06 0.00 0.00 59.70 56.46 1whw h MET 87 Cb 1.23 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 32.75 1whw h MET 87 CO 0.54 0.58 -0.69 -0.06 1.06 0.00 0.00 176.91 178.33 1whw s PHE 88 N -4.36 2.91 0.26 -0.22 0.40 -1.26 -4.71 117.98 111.00 1whw s PHE 88 Ca -0.15 -0.05 0.04 0.00 -0.60 0.00 0.00 56.93 56.16 1whw s PHE 88 Cb 0.03 -1.54 0.34 0.00 0.51 0.00 0.00 43.02 42.36 1whw s PHE 88 CO 0.71 0.44 1.64 -1.00 0.70 0.00 0.00 175.22 177.70 1whw h PRO 89 N 3.84 0.34 -0.28 0.24 0.13 -1.89 -2.89 132.00 131.50 1whw h PRO 89 Ca -0.48 -0.18 -0.00 0.00 -0.87 0.00 0.00 66.00 64.47 1whw h PRO 89 Cb 1.17 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1whw h PRO 89 CO 0.56 0.73 0.16 1.05 -0.23 0.00 0.00 178.00 180.27 1whw h GLU 90 N 0.28 0.38 -0.14 0.86 4.11 -1.99 -2.58 114.58 115.50 1whw h GLU 90 Ca 0.02 -0.04 -0.01 0.00 0.07 0.00 0.00 59.36 59.40 1whw h GLU 90 Cb 0.90 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.07 1whw h GLU 90 CO 0.07 0.31 0.06 0.45 0.07 0.00 0.00 179.01 179.97 1whw h HIS 91 N 0.34 0.21 -0.99 2.06 3.86 -1.93 -2.60 115.15 116.10 1whw h HIS 91 Ca 0.10 -0.01 0.24 0.00 -1.16 0.00 0.00 60.37 59.54 1whw h HIS 91 Cb 0.03 -0.06 -0.08 0.00 1.06 0.00 0.00 27.41 28.36 1whw h HIS 91 CO -0.04 0.28 0.65 0.00 0.86 0.00 0.00 177.93 179.68 1whw h ALA 92 N 0.90 2.30 -0.07 2.45 0.00 -1.38 -0.50 119.26 122.97 1whw h ALA 92 Ca 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1whw h ALA 92 Cb 0.16 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1whw h ALA 92 CO -0.00 -0.64 -0.02 0.28 0.00 0.00 0.00 179.25 178.86 1whw h VAL 93 N 0.36 1.30 -0.39 0.00 2.07 -1.08 -2.05 116.25 116.46 1whw h VAL 93 Ca 0.53 -0.94 0.08 0.00 0.82 0.00 0.00 66.70 67.19 1whw h VAL 93 Cb 1.41 1.79 -0.08 0.00 -1.52 0.00 0.00 31.29 32.89 1whw h VAL 93 CO -0.21 0.26 -0.14 0.50 0.02 0.00 0.00 177.57 178.00 1whw h LYS 94 N -0.21 -0.05 -0.03 1.57 3.64 -0.89 0.88 116.57 121.48 1whw h LYS 94 Ca 0.02 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1whw h LYS 94 Cb 0.42 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.25 1whw h LYS 94 CO 0.01 -0.03 0.02 0.00 -2.27 0.00 0.00 179.45 177.17 1whw h ALA 95 N 1.29 0.04 0.00 5.00 0.00 -1.45 -0.76 119.26 123.38 1whw h ALA 95 Ca 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1whw h ALA 95 Cb 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1whw h ALA 95 CO -0.43 -0.45 0.00 -0.92 0.00 0.00 0.00 179.25 177.45 1whw h TYR 96 N 0.01 0.00 0.09 0.00 3.20 -0.71 1.16 116.97 120.73 1whw h TYR 96 Ca 0.01 0.00 -0.31 0.00 3.14 0.00 0.00 58.73 61.57 1whw h TYR 96 Cb 0.03 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.28 1whw h TYR 96 CO -0.07 0.00 -1.62 0.00 -1.64 0.00 0.00 178.16 174.83 1whw h ALA 97 N 2.00 0.40 0.00 1.82 0.00 0.10 -3.28 119.26 120.30 1whw h ALA 97 Ca 0.00 -1.22 -0.04 0.00 0.00 0.00 0.00 54.91 53.65 1whw h ALA 97 Cb 0.03 0.37 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1whw h ALA 97 CO 0.00 1.26 -0.89 0.39 0.00 0.00 0.00 179.25 180.02 1whw n GLU 98 N -3.37 0.50 -0.17 0.00 -0.58 -0.38 -4.54 120.64 112.09 1whw n GLU 98 Ca -0.18 0.38 -0.04 0.00 -0.42 0.00 0.00 57.16 56.89 1whw n GLU 98 Cb 1.04 -1.57 0.02 0.00 -0.57 0.00 0.00 31.44 30.36 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 0.29 -0.13 2.62 2.07 0.11 -3.37 116.25 116.85 1whw h VAL 99 Ca -0.06 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.29 1whw h VAL 99 Cb 0.83 0.29 -0.06 0.00 -1.52 0.00 0.00 31.29 30.84 1whw h VAL 99 CO -0.04 0.00 1.06 -0.67 0.02 0.00 0.00 177.57 177.94 1whw n ASP 100 N -5.42 -0.15 0.00 0.57 2.03 -1.23 0.15 116.55 112.50 1whw n ASP 100 Ca 0.04 -1.12 0.00 0.00 0.52 0.00 0.00 54.79 54.23 1whw n ASP 100 Cb 0.33 -1.03 0.00 0.00 -0.72 0.00 0.00 41.12 39.70 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 5.92 1.79 3.58 0.27 0.00 -1.21 -4.94 105.19 110.59 1whw n GLY 101 Ca 0.52 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 46.26 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 0.00 2.10 -0.04 1.61 -2.07 0.12 -5.00 119.66 116.38 1whw s GLN 102 Ca 0.00 -1.20 -0.10 0.00 -1.82 0.00 0.00 55.36 52.24 1whw s GLN 102 Cb 0.00 -2.21 -0.05 0.00 -1.09 0.00 0.00 33.01 29.66 1whw s GLN 102 CO 0.00 0.45 0.27 0.08 -1.32 0.00 0.00 175.29 174.78 1whw s VAL 103 N -1.60 5.27 -0.21 3.63 1.01 -1.26 -1.83 120.40 125.41 1whw s VAL 103 Ca 0.24 0.45 -0.02 0.00 0.00 0.00 0.00 61.98 62.65 1whw s VAL 103 Cb -0.09 -3.56 0.07 0.00 0.00 0.00 0.00 36.38 32.80 1whw s VAL 103 CO 0.15 0.55 0.04 0.12 0.00 0.00 0.00 175.10 175.96 1whw s PHE 104 N -1.11 1.19 -1.19 5.22 5.36 -0.02 -4.81 117.98 122.62 1whw s PHE 104 Ca 0.21 -1.03 0.00 0.00 -0.96 0.00 0.00 56.93 55.15 1whw s PHE 104 Cb -0.14 -1.15 0.00 0.00 -0.34 0.00 0.00 43.02 41.39 1whw s PHE 104 CO 0.10 -0.66 0.00 1.04 -1.46 0.00 0.00 175.22 174.24 1whw n GLN 105 N 5.00 -2.04 -1.25 10.12 6.02 -1.26 -0.84 117.38 133.14 1whw n GLN 105 Ca -0.08 0.67 0.00 0.00 -0.01 0.00 0.00 57.00 57.58 1whw n GLN 105 Cb 0.46 -5.23 0.00 0.00 1.02 0.00 0.00 30.24 26.49 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 -0.75 1.02 2.78 1.08 0.00 -1.26 -5.02 105.19 103.04 1whw n GLY 106 Ca -0.16 -0.50 -0.21 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.81 0.47 -0.70 1.61 1.81 -0.02 -5.05 118.95 114.25 1whw s ARG 107 Ca 0.00 0.12 -0.26 0.00 -1.72 0.00 0.00 55.73 53.87 1whw s ARG 107 Cb 0.00 -0.79 -0.01 0.00 -0.45 0.00 0.00 34.95 33.70 1whw s ARG 107 CO 0.00 -0.25 1.75 -1.64 -0.68 0.00 0.00 175.30 174.48 1whw s MET 108 N 1.68 2.77 0.02 3.54 -1.94 -1.26 -0.84 119.30 123.27 1whw s MET 108 Ca 0.00 0.21 -0.30 0.00 -1.71 0.00 0.00 55.69 53.89 1whw s MET 108 Cb -0.13 -4.51 -0.07 0.00 2.01 0.00 0.00 34.83 32.14 1whw s MET 108 CO -0.04 -2.70 1.55 -0.51 -0.01 0.00 0.00 175.02 173.31 1whw s LEU 109 N 8.41 4.34 -0.33 -0.03 1.43 -0.76 -4.65 118.68 127.09 1whw s LEU 109 Ca 0.61 2.29 -0.07 0.00 -1.03 0.00 0.00 54.13 55.93 1whw s LEU 109 Cb -0.10 -3.56 0.03 0.00 0.03 0.00 0.00 46.19 42.59 1whw s LEU 109 CO 0.14 -0.83 0.10 -1.00 0.23 0.00 0.00 176.35 175.00 1whw s HIS 110 N 2.80 3.23 -0.12 0.29 3.76 -0.61 -3.36 115.29 121.27 1whw s HIS 110 Ca 0.70 -1.29 -0.06 0.00 -0.15 0.00 0.00 55.06 54.25 1whw s HIS 110 Cb -0.35 -2.28 -0.04 0.00 1.11 0.00 0.00 32.58 31.02 1whw s HIS 110 CO 0.29 -0.69 0.10 0.08 -0.85 0.00 0.00 174.74 173.67 1whw s VAL 111 N 1.43 5.16 -0.04 -0.90 1.01 -1.26 -1.14 120.40 124.67 1whw s VAL 111 Ca -0.00 0.08 -0.02 0.00 0.00 0.00 0.00 61.98 62.04 1whw s VAL 111 Cb -0.19 -3.25 0.02 0.00 0.00 0.00 0.00 36.38 32.96 1whw s VAL 111 CO 0.03 0.59 0.09 -0.22 0.00 0.00 0.00 175.10 175.58 1whw s LEU 112 N -0.75 1.30 0.13 3.92 2.96 0.56 -4.88 118.68 121.92 1whw s LEU 112 Ca 0.13 0.17 -0.31 0.00 -0.22 0.00 0.00 54.13 53.90 1whw s LEU 112 Cb -0.12 0.22 -0.08 0.00 0.50 0.00 0.00 46.19 46.71 1whw s LEU 112 CO 0.03 -0.08 1.35 -2.16 -1.32 0.00 0.00 176.35 174.17 1whw s PRO 113 N 0.58 4.35 -0.06 0.98 0.04 -1.26 -0.49 135.00 139.13 1whw s PRO 113 Ca -0.04 2.04 0.03 0.00 0.04 0.00 0.00 61.00 63.06 1whw s PRO 113 Cb -0.06 -3.24 0.01 0.00 0.04 0.00 0.00 34.50 31.24 1whw s PRO 113 CO -0.02 -0.38 -0.14 0.45 0.04 0.00 0.00 177.00 176.96 1whw s SER 114 N 0.92 1.89 0.50 6.66 0.15 -1.25 -4.87 113.70 117.69 1whw s SER 114 Ca 0.62 -0.32 0.02 0.00 0.70 0.00 0.00 55.95 56.97 1whw s SER 114 Cb -0.36 -0.82 0.02 0.00 -1.71 0.00 0.00 66.02 63.15 1whw s SER 114 CO 0.32 0.06 0.17 0.35 1.20 0.00 0.00 173.24 175.34 1whw n THR 115 N 3.69 0.00 -2.92 6.45 -2.24 -1.26 -4.54 114.28 113.46 1whw n THR 115 Ca -0.22 -2.18 -0.43 0.00 -2.27 0.00 0.00 64.05 58.95 1whw n THR 115 Cb 0.52 0.23 -0.04 0.00 -2.10 0.00 0.00 70.33 68.94 1whw n THR 115 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1whw s ILE 116 N -2.66 4.45 -0.90 2.28 1.09 -1.26 -4.98 121.20 119.22 1whw s ILE 116 Ca 0.13 -0.46 -0.24 0.00 -1.10 0.00 0.00 60.65 58.98 1whw s ILE 116 Cb -0.01 -4.62 -0.02 0.00 -1.06 0.00 0.00 42.46 36.75 1whw s ILE 116 CO 0.08 -1.34 1.82 -0.75 -0.10 0.00 0.00 174.94 174.65 1whw s LYS 117 N 3.72 2.78 0.29 2.79 2.20 -1.26 -4.95 119.74 125.31 1whw s LYS 117 Ca 0.20 -0.37 0.07 0.00 -0.36 0.00 0.00 55.97 55.50 1whw s LYS 117 Cb -0.18 -5.04 -0.03 0.00 -1.51 0.00 0.00 37.83 31.07 1whw s LYS 117 CO 0.10 -3.06 0.32 0.21 -0.36 0.00 0.00 175.35 172.56 1whw s LYS 118 N 6.58 3.03 -0.11 4.03 2.20 -1.26 -5.12 119.74 129.09 1whw s LYS 118 Ca 0.64 -1.05 -0.00 0.00 -0.36 0.00 0.00 55.97 55.20 1whw s LYS 118 Cb -0.06 -2.67 0.02 0.00 -1.51 0.00 0.00 37.83 33.61 1whw s LYS 118 CO -0.00 0.24 -0.07 -2.00 -0.36 0.00 0.00 175.35 173.16 1whw s GLU 119 N -3.99 1.46 -0.30 4.03 2.56 -1.26 -5.10 118.70 116.10 1whw s GLU 119 Ca 0.38 -0.23 -0.08 0.00 0.00 0.00 0.00 54.97 55.05 1whw s GLU 119 Cb -0.08 -1.54 0.17 0.00 2.00 0.00 0.00 34.13 34.68 1whw s GLU 119 CO 0.28 -0.26 0.75 0.00 -0.56 0.00 0.00 175.26 175.47 1whw s ALA 120 N 1.71 -2.49 -0.62 6.30 0.00 -1.26 -5.12 121.76 120.28 1whw s ALA 120 Ca 0.05 1.93 -0.21 0.00 0.00 0.00 0.00 51.96 53.72 1whw s ALA 120 Cb -0.13 -2.12 0.08 0.00 0.00 0.00 0.00 23.12 20.96 1whw s ALA 120 CO -0.08 -1.20 0.85 -1.54 0.00 0.00 0.00 175.76 173.80 1whw s SER 121 N 2.82 6.19 -0.88 0.00 1.04 -1.26 -4.97 113.70 116.64 1whw s SER 121 Ca 0.07 -1.10 -0.26 0.00 0.48 0.00 0.00 55.95 55.14 1whw s SER 121 Cb -0.12 -2.37 -0.14 0.00 0.10 0.00 0.00 66.02 63.49 1whw s SER 121 CO -0.18 -1.29 2.27 -1.10 0.98 0.00 0.00 173.24 173.92 1whw s GLN 122 N 3.50 1.67 -0.20 4.02 -0.21 -1.26 -4.82 119.66 122.35 1whw s GLN 122 Ca 0.18 0.13 -0.04 0.00 0.02 0.00 0.00 55.36 55.65 1whw s GLN 122 Cb -0.19 -4.88 0.10 0.00 1.00 0.00 0.00 33.01 29.04 1whw s GLN 122 CO 0.09 -4.52 0.32 -1.54 -2.12 0.00 0.00 175.29 167.52 1whw s SER 123 N 9.84 0.51 -0.34 5.90 1.04 -1.26 -5.06 113.70 124.33 1whw s SER 123 Ca 0.86 0.28 -0.02 0.00 0.48 0.00 0.00 55.95 57.55 1whw s SER 123 Cb -0.10 0.86 0.27 0.00 0.10 0.00 0.00 66.02 67.15 1whw s SER 123 CO 0.09 -0.29 1.20 0.61 0.98 0.00 0.00 173.24 175.84 1whw n GLY 124 N 5.35 -1.63 0.06 7.32 0.00 -1.26 -5.00 105.19 110.03 1whw n GLY 124 Ca -0.05 0.97 0.09 0.00 0.00 0.00 0.00 46.02 47.03 1whw n GLY 124 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1whw n PRO 125 N 1.62 0.09 -0.36 1.61 -0.04 -1.26 -3.73 135.00 132.92 1whw n PRO 125 Ca 0.03 0.33 -0.02 0.00 -0.04 0.00 0.00 63.50 63.80 1whw n PRO 125 Cb 0.70 -1.67 0.03 0.00 -0.04 0.00 0.00 33.50 32.52 1whw n PRO 125 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1whw h SER 126 N 0.00 -1.45 -1.84 3.54 4.64 -2.06 -3.40 113.55 112.98 1whw h SER 126 Ca 0.00 0.30 -0.63 0.00 -0.47 0.00 0.00 61.79 60.99 1whw h SER 126 Cb 0.29 0.75 0.14 0.00 -0.31 0.00 0.00 62.40 63.26 1whw h SER 126 CO 0.00 -0.29 -0.51 -0.24 -0.87 0.00 0.00 176.83 174.92 1whw n SER 127 N -5.45 -1.23 0.00 4.97 2.88 -1.24 -5.35 113.62 108.20 1whw n SER 127 Ca 0.09 0.97 0.00 0.00 -1.33 0.00 0.00 58.87 58.60 1whw n SER 127 Cb 0.39 -1.03 0.00 0.00 -0.75 0.00 0.00 64.21 62.81 1whw n SER 127 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42