#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whq n SER -2 N 0.00 3.29 -4.12 1.61 2.88 -1.26 -5.07 113.62 110.96 1whq n SER -2 Ca 0.00 -3.04 -0.10 0.00 -1.33 0.00 0.00 58.87 54.40 1whq n SER -2 Cb 0.00 -0.44 -0.09 0.00 -0.75 0.00 0.00 64.21 62.93 1whq n SER -2 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1whq s SER -1 N -3.58 0.20 0.54 -3.46 1.04 -1.26 -5.18 113.70 102.00 1whq s SER -1 Ca 0.39 -1.18 0.08 0.00 0.48 0.00 0.00 55.95 55.72 1whq s SER -1 Cb 0.39 0.36 0.08 0.00 0.10 0.00 0.00 66.02 66.94 1whq s SER -1 CO -0.03 -0.81 0.64 0.61 0.98 0.00 0.00 173.24 174.64 1whq n GLY 0 N -0.18 2.22 3.12 7.32 0.00 -1.26 -5.09 105.19 111.33 1whq n GLY 0 Ca -0.04 -2.25 -0.37 0.00 0.00 0.00 0.00 46.02 43.37 1whq n GLY 0 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whq s SER 1 N -4.30 5.29 -0.57 1.61 0.15 -1.26 -5.01 113.70 109.61 1whq s SER 1 Ca 0.49 -2.10 0.04 0.00 0.70 0.00 0.00 55.95 55.08 1whq s SER 1 Cb -0.04 -1.85 0.16 0.00 -1.71 0.00 0.00 66.02 62.59 1whq s SER 1 CO 0.31 -0.54 0.40 -0.44 1.20 0.00 0.00 173.24 174.17 1whq s SER 2 N 1.79 3.71 0.00 5.45 0.01 -1.26 -5.05 113.70 118.35 1whq s SER 2 Ca 0.09 -3.40 0.00 0.00 1.31 0.00 0.00 55.95 53.95 1whq s SER 2 Cb -0.23 -1.22 0.00 0.00 0.21 0.00 0.00 66.02 64.78 1whq s SER 2 CO -0.04 -0.15 0.00 0.61 0.41 0.00 0.00 173.24 174.08 1whq n GLY 3 N 2.53 1.90 0.08 3.44 0.00 -1.26 -4.98 105.19 106.90 1whq n GLY 3 Ca 0.20 -0.97 -0.05 0.00 0.00 0.00 0.00 46.02 45.20 1whq n GLY 3 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1whq h ILE 4 N 0.75 1.13 0.06 -0.61 6.09 -1.97 -3.29 117.51 119.68 1whq h ILE 4 Ca 0.00 -2.81 -0.00 0.00 -1.37 0.00 0.00 64.86 60.68 1whq h ILE 4 Cb 0.00 2.53 0.00 0.00 0.47 0.00 0.00 36.82 39.82 1whq h ILE 4 CO 0.00 0.65 -0.03 0.50 -3.07 0.00 0.00 178.15 176.20 1whq h LYS 5 N 0.00 -0.08 -0.07 2.19 1.63 -1.94 -2.97 116.57 115.32 1whq h LYS 5 Ca -0.12 0.01 0.02 0.00 -0.85 0.00 0.00 60.65 59.71 1whq h LYS 5 Cb 1.77 0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 33.41 1whq h LYS 5 CO 0.09 0.36 0.10 -0.97 -3.45 0.00 0.00 179.45 175.58 1whq h ASN 6 N -0.55 0.00 0.40 4.20 -0.73 -1.94 -2.09 115.58 114.87 1whq h ASN 6 Ca -0.01 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.14 1whq h ASN 6 Cb 0.47 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.07 1whq h ASN 6 CO 0.01 0.00 -0.19 0.15 -0.37 0.00 0.00 177.43 177.03 1whq h PHE 7 N 0.00 -0.50 0.04 0.67 3.04 -1.59 -1.47 116.94 117.14 1whq h PHE 7 Ca 0.03 -0.01 0.01 0.00 3.98 0.00 0.00 57.97 61.98 1whq h PHE 7 Cb 0.24 0.16 -0.01 0.00 2.56 0.00 0.00 35.95 38.90 1whq h PHE 7 CO 0.00 -0.17 -0.08 1.25 -2.02 0.00 0.00 178.31 177.29 1whq h LEU 8 N -0.96 -0.21 -1.20 0.59 5.85 -1.34 0.04 115.31 118.08 1whq h LEU 8 Ca -0.05 0.03 0.09 0.00 0.84 0.00 0.00 57.88 58.79 1whq h LEU 8 Cb 0.55 0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.59 1whq h LEU 8 CO 0.09 -0.11 0.57 0.22 -0.34 0.00 0.00 178.44 178.87 1whq h TYR 9 N -0.15 0.95 -0.34 1.25 3.20 -1.48 0.31 116.97 120.71 1whq h TYR 9 Ca 0.02 0.03 -0.12 0.00 3.14 0.00 0.00 58.73 61.79 1whq h TYR 9 Cb 0.17 -0.31 -0.01 0.00 1.54 0.00 0.00 36.73 38.12 1whq h TYR 9 CO -0.12 0.44 -0.26 0.00 -1.64 0.00 0.00 178.16 176.58 1whq h ALA 10 N 1.55 0.49 -0.23 1.82 0.00 -0.71 0.23 119.26 122.41 1whq h ALA 10 Ca 0.41 -0.39 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 1whq h ALA 10 Cb 0.39 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1whq h ALA 10 CO -0.17 0.49 -0.45 2.35 0.00 0.00 0.00 179.25 181.46 1whq h TRP 11 N 0.55 0.72 0.01 0.00 7.01 -0.07 -3.07 115.95 121.10 1whq h TRP 11 Ca 0.06 -0.23 -0.22 0.00 2.11 0.00 0.00 58.89 60.62 1whq h TRP 11 Cb 0.82 -0.15 0.02 0.00 -2.10 0.00 0.00 29.16 27.75 1whq h TRP 11 CO 0.06 0.94 -0.87 0.00 -2.79 0.00 0.00 178.44 175.79 1whq h GLY 13 N 0.18 1.11 1.54 0.00 0.00 -0.54 0.13 103.07 105.48 1whq h GLY 13 Ca -0.11 -0.15 -0.11 0.00 0.00 0.00 0.00 47.33 46.96 1whq h GLY 13 CO 0.17 -0.07 -0.30 0.07 0.00 0.00 0.00 176.54 176.41 1whq h LYS 14 N 0.46 0.53 -0.75 4.80 2.10 -1.61 -2.44 116.57 119.65 1whq h LYS 14 Ca 0.40 -0.22 0.00 0.00 -2.00 0.00 0.00 60.65 58.82 1whq h LYS 14 Cb 0.57 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.88 1whq h LYS 14 CO -0.38 0.77 0.00 0.54 -2.00 0.00 0.00 179.45 178.38 1whq n ARG 15 N -4.09 2.04 -3.93 0.07 1.74 -0.21 -4.88 116.66 107.41 1whq n ARG 15 Ca -0.01 -0.91 -0.25 0.00 -0.77 0.00 0.00 57.85 55.91 1whq n ARG 15 Cb 0.44 -1.62 -0.01 0.00 -1.02 0.00 0.00 32.46 30.25 1whq n ARG 15 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1whq n LYS 16 N 0.18 -3.61 -4.20 5.56 5.02 -0.62 -4.97 118.16 115.52 1whq n LYS 16 Ca 0.08 0.44 -0.12 0.00 -2.02 0.00 0.00 58.31 56.69 1whq n LYS 16 Cb 0.47 -4.69 -0.10 0.00 -0.02 0.00 0.00 35.03 30.68 1whq n LYS 16 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 1whq s MET 17 N -6.49 0.91 -0.09 1.97 -1.94 0.30 -5.02 119.30 108.95 1whq s MET 17 Ca 0.07 -1.38 -0.03 0.00 -1.71 0.00 0.00 55.69 52.64 1whq s MET 17 Cb -0.04 -0.34 0.05 0.00 2.01 0.00 0.00 34.83 36.51 1whq s MET 17 CO 0.88 0.01 0.14 0.99 -0.01 0.00 0.00 175.02 177.03 1whq s THR 18 N -3.53 -0.22 0.41 2.05 2.01 -1.26 -3.68 115.64 111.42 1whq s THR 18 Ca 0.14 0.32 -0.25 0.00 0.31 0.00 0.00 61.69 62.20 1whq s THR 18 Cb 0.04 -0.30 -0.08 0.00 0.01 0.00 0.00 72.50 72.17 1whq s THR 18 CO -0.03 0.11 1.18 -2.16 -0.69 0.00 0.00 174.62 173.04 1whq s PRO 19 N 2.26 4.01 -0.24 4.92 0.04 -1.26 -4.86 135.00 139.87 1whq s PRO 19 Ca 0.04 1.87 -0.03 0.00 0.04 0.00 0.00 61.00 62.92 1whq s PRO 19 Cb -0.12 -2.66 0.01 0.00 0.04 0.00 0.00 34.50 31.77 1whq s PRO 19 CO -0.06 -0.36 -0.05 0.00 0.04 0.00 0.00 177.00 176.57 1whq s ALA 20 N -1.41 2.75 -0.14 8.56 0.00 -1.12 -4.98 121.76 125.42 1whq s ALA 20 Ca 0.58 -1.33 -0.07 0.00 0.00 0.00 0.00 51.96 51.14 1whq s ALA 20 Cb -0.31 -1.70 -0.04 0.00 0.00 0.00 0.00 23.12 21.07 1whq s ALA 20 CO 0.39 -0.63 0.13 0.71 0.00 0.00 0.00 175.76 176.36 1whq s TYR 21 N 1.40 3.54 -0.05 0.00 1.51 -1.26 -2.73 117.35 119.75 1whq s TYR 21 Ca 0.03 0.47 -0.01 0.00 -1.01 0.00 0.00 57.07 56.55 1whq s TYR 21 Cb -0.15 -1.98 0.03 0.00 -0.11 0.00 0.00 41.96 39.75 1whq s TYR 21 CO -0.04 0.64 0.03 -2.00 -1.11 0.00 0.00 175.55 173.06 1whq s GLU 22 N -0.74 0.28 0.09 -0.62 2.12 -1.12 -4.98 118.70 113.73 1whq s GLU 22 Ca 0.13 0.23 -0.13 0.00 0.36 0.00 0.00 54.97 55.56 1whq s GLU 22 Cb -0.12 -0.73 -0.06 0.00 0.26 0.00 0.00 34.13 33.48 1whq s GLU 22 CO 0.03 -0.30 0.47 0.42 -0.54 0.00 0.00 175.26 175.34 1whq s ILE 23 N 1.99 4.96 0.15 -3.70 1.01 -1.26 -2.14 121.20 122.21 1whq s ILE 23 Ca 0.04 0.74 0.04 0.00 0.00 0.00 0.00 60.65 61.46 1whq s ILE 23 Cb -0.12 -3.71 -0.05 0.00 0.01 0.00 0.00 42.46 38.59 1whq s ILE 23 CO -0.04 0.35 -0.07 -0.13 0.00 0.00 0.00 174.94 175.05 1whq s ARG 24 N -1.69 1.06 -0.20 2.79 0.52 0.73 -4.96 118.95 117.21 1whq s ARG 24 Ca 0.33 -1.47 -0.06 0.00 -0.52 0.00 0.00 55.73 54.01 1whq s ARG 24 Cb -0.15 -0.52 -0.03 0.00 0.52 0.00 0.00 34.95 34.77 1whq s ARG 24 CO 0.18 0.02 0.02 0.00 0.02 0.00 0.00 175.30 175.54 1whq s ALA 25 N -3.42 3.15 0.29 2.13 0.00 -1.26 -1.96 121.76 120.68 1whq s ALA 25 Ca 0.18 -0.92 -0.07 0.00 0.00 0.00 0.00 51.96 51.15 1whq s ALA 25 Cb 0.04 -1.83 -0.00 0.00 0.00 0.00 0.00 23.12 21.32 1whq s ALA 25 CO 0.01 -0.06 0.45 0.14 0.00 0.00 0.00 175.76 176.30 1whq s VAL 26 N 0.83 0.00 0.00 0.00 -7.23 -1.06 -4.99 120.40 107.94 1whq s VAL 26 Ca 0.02 -1.54 0.00 0.00 -1.81 0.00 0.00 61.98 58.65 1whq s VAL 26 Cb -0.14 -2.44 0.00 0.00 0.56 0.00 0.00 36.38 34.36 1whq s VAL 26 CO 0.02 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.42 1whq n GLY 27 N -0.45 -1.16 3.93 2.32 0.00 -1.26 -1.62 105.19 106.96 1whq n GLY 27 Ca -0.00 -1.95 -0.25 0.00 0.00 0.00 0.00 46.02 43.82 1whq n GLY 27 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1whq s ASN 28 N -4.00 4.73 -0.00 1.61 -0.87 -0.53 -4.99 114.94 110.90 1whq s ASN 28 Ca 0.00 -1.16 -0.24 0.00 -1.57 0.00 0.00 52.86 49.89 1whq s ASN 28 Cb 0.00 0.39 -0.17 0.00 -0.02 0.00 0.00 41.25 41.45 1whq s ASN 28 CO 0.00 -1.15 1.21 0.11 -2.57 0.00 0.00 177.10 174.69 1whq h LYS 29 N 0.63 -0.29 -0.33 -0.60 1.79 -2.01 -3.23 116.57 112.53 1whq h LYS 29 Ca -0.35 0.02 0.04 0.00 -2.18 0.00 0.00 60.65 58.17 1whq h LYS 29 Cb 1.30 0.07 -0.04 0.00 -1.58 0.00 0.00 32.23 31.98 1whq h LYS 29 CO 0.54 0.06 0.12 -0.91 -1.08 0.00 0.00 179.45 178.18 1whq h ASN 30 N -0.70 0.14 -3.78 0.86 2.35 -2.02 -3.38 115.58 109.05 1whq h ASN 30 Ca -0.03 0.03 -0.68 0.00 -0.55 0.00 0.00 56.30 55.08 1whq h ASN 30 Cb 0.48 0.02 -0.35 0.00 0.05 0.00 0.00 38.32 38.52 1whq h ASN 30 CO 0.05 0.11 -0.73 -0.13 -1.65 0.00 0.00 177.43 175.08 1whq s ARG 31 N -6.16 2.23 0.28 0.81 1.81 -1.23 -5.11 118.95 111.58 1whq s ARG 31 Ca -0.13 -1.40 0.02 0.00 -1.72 0.00 0.00 55.73 52.50 1whq s ARG 31 Cb 0.11 -3.10 -0.03 0.00 -0.45 0.00 0.00 34.95 31.48 1whq s ARG 31 CO 0.71 -0.66 0.45 -1.14 -0.68 0.00 0.00 175.30 173.98 1whq s GLN 32 N 1.15 3.48 0.06 3.54 0.74 -1.22 -1.45 119.66 125.96 1whq s GLN 32 Ca -0.04 -0.49 -0.04 0.00 0.05 0.00 0.00 55.36 54.83 1whq s GLN 32 Cb -0.20 -2.78 -0.02 0.00 1.10 0.00 0.00 33.01 31.11 1whq s GLN 32 CO -0.03 0.30 0.07 0.21 -0.55 0.00 0.00 175.29 175.28 1whq s LYS 33 N -4.01 0.68 -0.28 1.67 2.47 -0.64 -4.77 119.74 114.86 1whq s LYS 33 Ca 0.37 -1.03 0.01 0.00 -1.56 0.00 0.00 55.97 53.77 1whq s LYS 33 Cb -0.10 0.26 0.08 0.00 -1.46 0.00 0.00 37.83 36.61 1whq s LYS 33 CO 0.32 -0.17 0.03 -0.06 0.16 0.00 0.00 175.35 175.63 1whq s PHE 34 N -3.59 2.40 -0.13 4.03 0.08 -1.18 -2.58 117.98 117.02 1whq s PHE 34 Ca 0.03 -1.98 -0.22 0.00 0.12 0.00 0.00 56.93 54.88 1whq s PHE 34 Cb 0.05 -1.90 -0.03 0.00 -0.57 0.00 0.00 43.02 40.56 1whq s PHE 34 CO -0.09 -0.84 0.65 -1.64 -0.10 0.00 0.00 175.22 173.20 1whq s MET 35 N 1.38 4.34 -0.11 0.44 -1.94 -0.83 -3.58 119.30 119.00 1whq s MET 35 Ca 0.03 0.74 0.02 0.00 -1.71 0.00 0.00 55.69 54.78 1whq s MET 35 Cb -0.18 -3.50 -0.01 0.00 2.01 0.00 0.00 34.83 33.15 1whq s MET 35 CO -0.13 -0.06 -0.19 0.00 -0.01 0.00 0.00 175.02 174.63 1whq s GLU 37 N 0.32 2.79 -0.16 0.00 2.02 -0.91 -0.94 118.70 121.82 1whq s GLU 37 Ca -0.15 -0.78 -0.04 0.00 0.02 0.00 0.00 54.97 54.02 1whq s GLU 37 Cb -0.17 -2.22 -0.03 0.00 0.10 0.00 0.00 34.13 31.81 1whq s GLU 37 CO 0.07 0.03 -0.02 0.54 0.02 0.00 0.00 175.26 175.91 1whq s VAL 38 N 0.70 4.10 0.05 2.63 0.11 -0.20 -2.78 120.40 125.01 1whq s VAL 38 Ca -0.11 -0.29 0.09 0.00 -2.93 0.00 0.00 61.98 58.74 1whq s VAL 38 Cb -0.16 -2.80 -0.03 0.00 -1.53 0.00 0.00 36.38 31.86 1whq s VAL 38 CO 0.02 0.49 -0.24 -0.13 -3.33 0.00 0.00 175.10 171.91 1whq s ARG 39 N 0.29 1.61 -0.13 1.54 0.52 -1.11 -1.48 118.95 120.19 1whq s ARG 39 Ca -0.02 -1.07 -0.02 0.00 -0.52 0.00 0.00 55.73 54.10 1whq s ARG 39 Cb -0.14 -1.79 0.04 0.00 0.52 0.00 0.00 34.95 33.58 1whq s ARG 39 CO 0.02 0.46 -0.01 0.08 0.02 0.00 0.00 175.30 175.88 1whq s VAL 40 N -0.83 0.63 0.24 3.52 1.01 -1.26 -2.79 120.40 120.91 1whq s VAL 40 Ca 0.10 -0.28 -0.29 0.00 0.00 0.00 0.00 61.98 61.52 1whq s VAL 40 Cb -0.10 -0.89 -0.15 0.00 0.00 0.00 0.00 36.38 35.24 1whq s VAL 40 CO 0.02 0.10 0.83 1.21 0.00 0.00 0.00 175.10 177.26 1whq n GLU 41 N 5.04 0.78 0.00 2.72 2.13 -1.26 -1.68 120.64 128.38 1whq n GLU 41 Ca -0.09 0.28 0.00 0.00 0.66 0.00 0.00 57.16 58.00 1whq n GLU 41 Cb 0.49 -1.51 0.00 0.00 0.27 0.00 0.00 31.44 30.68 1whq n GLU 41 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1whq n GLY 42 N 1.59 3.02 3.80 8.31 0.00 -1.26 -5.03 105.19 115.62 1whq n GLY 42 Ca 0.13 -0.36 -0.26 0.00 0.00 0.00 0.00 46.02 45.53 1whq n GLY 42 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1whq s PHE 43 N -2.15 3.15 -0.19 1.61 0.08 -0.67 -5.04 117.98 114.77 1whq s PHE 43 Ca 0.00 -0.02 -0.07 0.00 0.12 0.00 0.00 56.93 56.96 1whq s PHE 43 Cb 0.00 -1.51 -0.21 0.00 -0.57 0.00 0.00 43.02 40.73 1whq s PHE 43 CO 0.00 0.52 0.11 -1.71 -0.10 0.00 0.00 175.22 174.04 1whq n ASN 44 N -0.36 2.03 -4.74 1.36 2.85 -1.26 -4.71 115.26 110.43 1whq n ASN 44 Ca -0.08 0.16 -0.37 0.00 -0.11 0.00 0.00 54.58 54.18 1whq n ASN 44 Cb 0.55 -0.75 0.05 0.00 1.24 0.00 0.00 39.78 40.87 1whq n ASN 44 CO 0.00 0.00 0.00 -0.47 -2.11 0.00 0.00 177.26 174.68 1whq s TYR 45 N -2.51 2.21 -0.07 1.20 5.04 -1.26 -5.02 117.35 116.93 1whq s TYR 45 Ca -0.28 1.48 -0.00 0.00 -2.44 0.00 0.00 57.07 55.82 1whq s TYR 45 Cb 0.08 -3.65 0.02 0.00 0.35 0.00 0.00 41.96 38.77 1whq s TYR 45 CO 0.67 -2.70 -0.03 0.00 -1.34 0.00 0.00 175.55 172.14 1whq s ALA 46 N -1.44 0.86 0.12 3.97 0.00 -1.26 -4.63 121.76 119.38 1whq s ALA 46 Ca 0.79 -0.21 -0.33 0.00 0.00 0.00 0.00 51.96 52.21 1whq s ALA 46 Cb -0.36 -0.68 -0.13 0.00 0.00 0.00 0.00 23.12 21.95 1whq s ALA 46 CO 0.39 -0.30 1.71 0.41 0.00 0.00 0.00 175.76 177.97 1whq n GLY 47 N 4.73 1.37 3.49 0.00 0.00 -0.55 -4.77 105.19 109.46 1whq n GLY 47 Ca -0.14 0.69 -0.34 0.00 0.00 0.00 0.00 46.02 46.24 1whq n GLY 47 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1whq s MET 48 N 1.84 3.65 -0.03 1.61 0.23 -1.26 -1.03 119.30 124.31 1whq s MET 48 Ca 0.81 -0.53 0.02 0.00 -1.03 0.00 0.00 55.69 54.96 1whq s MET 48 Cb -0.61 -2.89 0.01 0.00 -1.53 0.00 0.00 34.83 29.81 1whq s MET 48 CO 0.39 0.24 -0.09 0.20 -2.03 0.00 0.00 175.02 173.74 1whq s GLY 49 N 0.35 0.54 -0.06 3.16 0.00 -0.12 -4.24 107.32 106.95 1whq s GLY 49 Ca -0.05 -0.29 0.03 0.00 0.00 0.00 0.00 44.72 44.42 1whq s GLY 49 CO 0.03 0.03 -0.15 0.54 0.00 0.00 0.00 173.10 173.56 1whq s ASN 50 N 0.37 1.96 -0.29 1.64 2.20 -1.26 -1.12 114.94 118.44 1whq s ASN 50 Ca -0.06 -0.33 -0.22 0.00 -0.94 0.00 0.00 52.86 51.31 1whq s ASN 50 Cb -0.10 -0.75 0.16 0.00 -2.00 0.00 0.00 41.25 38.56 1whq s ASN 50 CO 0.01 0.09 1.20 -0.44 -2.94 0.00 0.00 177.10 175.02 1whq s SER 51 N 0.38 -0.26 0.54 3.54 0.01 -1.23 -4.74 113.70 111.93 1whq s SER 51 Ca -0.10 0.47 0.28 0.00 1.31 0.00 0.00 55.95 57.91 1whq s SER 51 Cb -0.14 0.68 1.44 0.00 0.21 0.00 0.00 66.02 68.21 1whq s SER 51 CO 0.03 -0.08 1.95 0.74 0.41 0.00 0.00 173.24 176.29 1whq h THR 52 N 3.85 0.63 -2.89 1.44 2.02 -1.86 -3.11 112.91 112.99 1whq h THR 52 Ca -0.28 0.00 -0.61 0.00 0.77 0.00 0.00 66.41 66.30 1whq h THR 52 Cb 1.18 0.65 -0.05 0.00 -1.74 0.00 0.00 68.15 68.20 1whq h THR 52 CO 0.17 0.00 -0.51 0.20 0.37 0.00 0.00 175.52 175.74 1whq s ASN 53 N -5.91 6.18 -0.01 4.18 0.01 -1.26 -4.46 114.94 113.67 1whq s ASN 53 Ca -0.05 0.19 -0.23 0.00 -0.71 0.00 0.00 52.86 52.06 1whq s ASN 53 Cb 0.20 -1.85 -0.20 0.00 0.41 0.00 0.00 41.25 39.81 1whq s ASN 53 CO 0.73 0.15 1.18 0.11 -1.51 0.00 0.00 177.10 177.76 1whq h LYS 54 N 2.93 0.21 -0.55 -0.60 1.57 -1.92 -1.87 116.57 116.34 1whq h LYS 54 Ca -0.46 -0.16 0.11 0.00 -1.87 0.00 0.00 60.65 58.27 1whq h LYS 54 Cb 1.17 0.03 -0.09 0.00 0.08 0.00 0.00 32.23 33.42 1whq h LYS 54 CO 0.73 0.79 0.01 1.57 -0.57 0.00 0.00 179.45 181.98 1whq h LYS 55 N -0.32 0.12 0.18 3.15 2.10 -1.96 -1.11 116.57 118.73 1whq h LYS 55 Ca -0.01 -0.01 -0.01 0.00 -2.00 0.00 0.00 60.65 58.63 1whq h LYS 55 Cb 0.81 -0.03 0.00 0.00 -0.90 0.00 0.00 32.23 32.12 1whq h LYS 55 CO 0.04 0.08 -0.09 -0.44 -2.00 0.00 0.00 179.45 177.04 1whq h ASP 56 N 0.13 -0.20 -0.92 7.07 3.32 -1.94 -2.97 116.42 120.91 1whq h ASP 56 Ca 0.29 -0.26 0.27 0.00 0.02 0.00 0.00 57.03 57.34 1whq h ASP 56 Cb 0.44 0.05 -0.15 0.00 0.22 0.00 0.00 39.33 39.89 1whq h ASP 56 CO -0.46 0.18 0.25 0.00 -1.72 0.00 0.00 179.24 177.48 1whq h ALA 57 N 0.10 1.39 0.20 3.45 0.00 -0.86 0.14 119.26 123.68 1whq h ALA 57 Ca -0.02 0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1whq h ALA 57 Cb 0.45 0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1whq h ALA 57 CO 0.04 -0.54 -0.10 1.96 0.00 0.00 0.00 179.25 180.61 1whq h GLN 58 N 0.16 -0.26 -0.64 0.00 1.08 -1.18 -1.32 115.11 112.95 1whq h GLN 58 Ca 0.60 0.02 0.06 0.00 -1.45 0.00 0.00 58.65 57.88 1whq h GLN 58 Cb 1.29 0.06 -0.06 0.00 -0.05 0.00 0.00 27.48 28.72 1whq h GLN 58 CO -0.72 -0.11 0.34 0.77 -0.95 0.00 0.00 178.83 178.16 1whq h SER 59 N -0.34 0.49 0.24 1.46 0.02 -0.68 -2.63 113.55 112.12 1whq h SER 59 Ca -0.03 0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.95 1whq h SER 59 Cb 0.26 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 62.74 1whq h SER 59 CO 0.04 0.31 -0.16 0.78 -1.14 0.00 0.00 176.83 176.67 1whq h ASN 60 N 0.63 -0.39 -0.76 3.07 2.35 -0.77 -2.56 115.58 117.15 1whq h ASN 60 Ca 0.29 0.03 0.14 0.00 -0.55 0.00 0.00 56.30 56.20 1whq h ASN 60 Cb 0.21 0.12 -0.14 0.00 0.05 0.00 0.00 38.32 38.56 1whq h ASN 60 CO -0.20 -0.25 -0.29 0.00 -1.65 0.00 0.00 177.43 175.04 1whq h ALA 61 N 0.35 0.23 0.35 -0.83 0.00 -0.88 -1.44 119.26 117.04 1whq h ALA 61 Ca -0.02 0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1whq h ALA 61 Cb 0.33 0.76 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 1whq h ALA 61 CO 0.02 -0.56 -0.33 0.00 0.00 0.00 0.00 179.25 178.38 1whq h ALA 62 N 1.40 -1.03 -1.01 0.00 0.00 -1.30 -2.19 119.26 115.12 1whq h ALA 62 Ca 0.32 -0.13 0.41 0.00 0.00 0.00 0.00 54.91 55.51 1whq h ALA 62 Cb 0.58 0.56 -0.18 0.00 0.00 0.00 0.00 17.79 18.75 1whq h ALA 62 CO -0.80 -1.05 0.55 -0.09 0.00 0.00 0.00 179.25 177.86 1whq h ARG 63 N -0.68 0.02 0.78 0.00 1.12 -0.96 0.25 114.38 114.90 1whq h ARG 63 Ca -0.04 -0.00 -0.04 0.00 -1.11 0.00 0.00 59.98 58.79 1whq h ARG 63 Cb 0.58 -0.00 0.01 0.00 -0.01 0.00 0.00 29.97 30.55 1whq h ARG 63 CO -0.03 0.01 -0.37 0.22 -3.11 0.00 0.00 179.97 176.69 1whq h ASP 64 N 0.02 -0.89 -0.99 -3.80 3.58 -0.69 -2.72 116.42 110.94 1whq h ASP 64 Ca 0.84 0.02 0.14 0.00 0.42 0.00 0.00 57.03 58.45 1whq h ASP 64 Cb 2.22 0.23 -0.09 0.00 1.72 0.00 0.00 39.33 43.41 1whq h ASP 64 CO -0.75 -0.60 0.61 0.15 -2.88 0.00 0.00 179.24 175.77 1whq h PHE 65 N -1.10 1.10 -0.42 0.28 3.57 -0.12 -1.63 116.94 118.62 1whq h PHE 65 Ca -0.11 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.51 1whq h PHE 65 Cb 0.81 -0.34 -0.07 0.00 2.79 0.00 0.00 35.95 39.14 1whq h PHE 65 CO -0.01 0.38 -0.01 0.28 -2.23 0.00 0.00 178.31 176.72 1whq h VAL 66 N 0.92 0.67 -0.63 1.41 2.07 -0.96 -1.47 116.25 118.26 1whq h VAL 66 Ca 0.51 -0.03 0.06 0.00 0.82 0.00 0.00 66.70 68.06 1whq h VAL 66 Cb 0.60 0.56 -0.06 0.00 -1.52 0.00 0.00 31.29 30.87 1whq h VAL 66 CO -0.30 0.02 0.32 0.78 0.02 0.00 0.00 177.57 178.41 1whq h ASN 67 N 0.10 0.46 -0.68 0.57 4.21 -0.99 -1.95 115.58 117.29 1whq h ASN 67 Ca 0.21 0.04 0.05 0.00 1.21 0.00 0.00 56.30 57.80 1whq h ASN 67 Cb 0.30 -0.05 -0.05 0.00 -1.12 0.00 0.00 38.32 37.40 1whq h ASN 67 CO -0.36 0.30 0.41 0.22 -1.29 0.00 0.00 177.43 176.70 1whq h TYR 68 N 0.60 0.75 -0.07 1.19 3.20 -1.11 -2.46 116.97 119.07 1whq h TYR 68 Ca 0.29 0.02 0.03 0.00 3.14 0.00 0.00 58.73 62.21 1whq h TYR 68 Cb 0.21 -0.24 -0.04 0.00 1.54 0.00 0.00 36.73 38.21 1whq h TYR 68 CO -0.10 0.39 -0.14 -0.07 -1.64 0.00 0.00 178.16 176.61 1whq h LEU 69 N 0.77 -0.42 -0.77 2.82 3.38 -0.57 -1.20 115.31 119.32 1whq h LEU 69 Ca 0.29 0.07 0.12 0.00 0.09 0.00 0.00 57.88 58.46 1whq h LEU 69 Cb 0.11 0.19 -0.08 0.00 0.09 0.00 0.00 40.66 40.97 1whq h LEU 69 CO -0.15 -0.19 0.37 0.58 0.09 0.00 0.00 178.44 179.15 1whq h VAL 70 N -0.20 0.77 0.24 1.22 2.07 -1.10 0.22 116.25 119.46 1whq h VAL 70 Ca 0.07 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.38 1whq h VAL 70 Cb 0.30 0.14 0.00 0.00 -1.52 0.00 0.00 31.29 30.21 1whq h VAL 70 CO -0.19 0.11 -0.11 0.03 0.02 0.00 0.00 177.57 177.43 1whq h ARG 71 N 0.58 -0.31 0.00 1.57 2.47 -0.95 -1.55 114.38 116.19 1whq h ARG 71 Ca 0.40 0.02 0.00 0.00 -1.26 0.00 0.00 59.98 59.14 1whq h ARG 71 Cb 0.52 0.07 0.00 0.00 -1.65 0.00 0.00 29.97 28.91 1whq h ARG 71 CO -0.33 -0.17 0.00 0.44 0.56 0.00 0.00 179.97 180.47 1whq n ILE 72 N -5.21 0.40 -2.59 2.04 -5.35 -0.51 -4.82 119.36 103.32 1whq n ILE 72 Ca -0.09 0.10 -0.10 0.00 -0.27 0.00 0.00 62.75 62.39 1whq n ILE 72 Cb 0.16 -0.92 0.02 0.00 -1.74 0.00 0.00 39.64 37.16 1whq n ILE 72 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1whq n ASN 73 N -1.16 -3.58 -0.06 7.28 3.02 -0.40 -4.94 115.26 115.43 1whq n ASN 73 Ca 0.07 -0.13 -0.13 0.00 -0.03 0.00 0.00 54.58 54.36 1whq n ASN 73 Cb 0.07 -2.48 -0.14 0.00 -0.61 0.00 0.00 39.78 36.61 1whq n ASN 73 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1whq n GLU 74 N -2.20 0.68 -4.17 3.52 4.71 0.63 -4.95 120.64 118.85 1whq n GLU 74 Ca -0.05 0.17 -0.16 0.00 -0.01 0.00 0.00 57.16 57.11 1whq n GLU 74 Cb 0.55 -1.65 -0.14 0.00 -1.01 0.00 0.00 31.44 29.19 1whq n GLU 74 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 1whq s VAL 75 N -2.55 0.44 0.02 2.62 1.01 -1.22 -4.96 120.40 115.77 1whq s VAL 75 Ca -0.14 -0.28 -0.17 0.00 0.00 0.00 0.00 61.98 61.39 1whq s VAL 75 Cb 0.07 -0.38 -0.06 0.00 0.00 0.00 0.00 36.38 36.01 1whq s VAL 75 CO 0.78 0.10 0.50 -0.54 0.00 0.00 0.00 175.10 175.94 1whq s LYS 76 N -0.20 4.11 0.49 2.72 1.02 -1.26 -3.79 119.74 122.84 1whq s LYS 76 Ca 0.02 0.58 0.23 0.00 0.02 0.00 0.00 55.97 56.81 1whq s LYS 76 Cb -0.02 -3.26 1.29 0.00 -0.52 0.00 0.00 37.83 35.31 1whq s LYS 76 CO -0.00 0.59 1.95 0.66 -0.92 0.00 0.00 175.35 177.63 1whq h SER 77 N 4.91 0.14 -1.01 2.83 4.64 -1.96 -0.25 113.55 122.85 1whq h SER 77 Ca -0.49 0.01 0.29 0.00 -0.47 0.00 0.00 61.79 61.13 1whq h SER 77 Cb 1.21 -0.02 -0.04 0.00 -0.31 0.00 0.00 62.40 63.24 1whq h SER 77 CO 0.64 0.07 0.83 1.05 -0.87 0.00 0.00 176.83 178.55 1whq h GLU 78 N 0.15 0.00 0.02 4.77 4.11 -2.01 0.62 114.58 122.24 1whq h GLU 78 Ca 0.33 0.00 -0.29 0.00 0.07 0.00 0.00 59.36 59.46 1whq h GLU 78 Cb 1.08 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.28 1whq h GLU 78 CO -0.05 0.00 -1.67 0.93 0.07 0.00 0.00 179.01 178.29 1whq h GLU 79 N 0.00 0.05 -6.86 1.06 5.08 -1.44 -3.47 114.58 109.00 1whq h GLU 79 Ca 0.48 -0.09 -0.53 0.00 -1.00 0.00 0.00 59.36 58.23 1whq h GLU 79 Cb 2.14 0.03 0.07 0.00 0.50 0.00 0.00 28.75 31.49 1whq h GLU 79 CO -0.01 0.67 0.70 0.08 -1.00 0.00 0.00 179.01 179.46 1whq s VAL 80 N -2.60 2.55 0.60 3.13 1.01 0.22 -4.99 120.40 120.32 1whq s VAL 80 Ca -0.07 0.53 -0.17 0.00 0.00 0.00 0.00 61.98 62.28 1whq s VAL 80 Cb 0.08 -3.34 -0.03 0.00 0.00 0.00 0.00 36.38 33.09 1whq s VAL 80 CO 0.82 0.12 1.12 -2.16 0.00 0.00 0.00 175.10 175.00 1whq s PRO 81 N -1.50 3.06 0.87 2.72 0.04 -1.26 -4.97 135.00 133.96 1whq s PRO 81 Ca 0.52 1.50 -0.11 0.00 0.04 0.00 0.00 61.00 62.95 1whq s PRO 81 Cb -0.42 -1.98 0.12 0.00 0.04 0.00 0.00 34.50 32.26 1whq s PRO 81 CO 0.53 -1.06 1.11 0.00 0.04 0.00 0.00 177.00 177.62 1whq s ALA 82 N -2.07 1.66 -0.45 8.56 0.00 -1.26 -4.98 121.76 123.22 1whq s ALA 82 Ca 0.70 0.35 -0.17 0.00 0.00 0.00 0.00 51.96 52.83 1whq s ALA 82 Cb -0.22 -3.34 0.04 0.00 0.00 0.00 0.00 23.12 19.60 1whq s ALA 82 CO 0.35 -2.40 0.46 0.54 0.00 0.00 0.00 175.76 174.71 1whq s VAL 83 N -2.77 5.08 -0.10 0.00 0.11 -1.26 -4.87 120.40 116.58 1whq s VAL 83 Ca 0.64 -0.55 -0.02 0.00 -2.93 0.00 0.00 61.98 59.12 1whq s VAL 83 Cb -0.20 -4.11 -0.06 0.00 -1.53 0.00 0.00 36.38 30.48 1whq s VAL 83 CO 0.58 -0.54 -0.11 0.61 -3.33 0.00 0.00 175.10 172.31 1whq n GLY 84 N 5.15 -0.15 3.76 6.54 0.00 -1.26 -5.03 105.19 114.20 1whq n GLY 84 Ca -0.08 -0.06 -0.37 0.00 0.00 0.00 0.00 46.02 45.51 1whq n GLY 84 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1whq s ILE 85 N -2.20 2.74 -0.44 -0.61 -0.00 -1.26 -5.02 121.20 114.40 1whq s ILE 85 Ca -0.14 0.51 0.03 0.00 -0.00 0.00 0.00 60.65 61.04 1whq s ILE 85 Cb 0.04 -3.23 0.15 0.00 -0.00 0.00 0.00 42.46 39.42 1whq s ILE 85 CO 0.22 -0.05 0.30 -0.69 -0.00 0.00 0.00 174.94 174.72 1whq s VAL 86 N -1.54 0.93 1.01 8.37 1.01 -1.26 -5.13 120.40 123.78 1whq s VAL 86 Ca 0.71 -2.63 -0.12 0.00 0.00 0.00 0.00 61.98 59.94 1whq s VAL 86 Cb -0.31 -1.64 0.19 0.00 0.00 0.00 0.00 36.38 34.62 1whq s VAL 86 CO 0.36 -1.06 1.09 -2.16 0.00 0.00 0.00 175.10 173.33 1whq s PRO 87 N 0.17 0.37 0.50 2.72 0.04 -1.26 -5.01 135.00 132.53 1whq s PRO 87 Ca 0.24 0.50 -0.21 0.00 0.04 0.00 0.00 61.00 61.58 1whq s PRO 87 Cb -0.11 -1.73 -0.07 0.00 0.04 0.00 0.00 34.50 32.63 1whq s PRO 87 CO -0.09 -2.77 1.14 -1.25 0.04 0.00 0.00 177.00 174.07 1whq s PRO 88 N -4.96 3.55 0.33 0.56 0.04 -1.26 -4.93 135.00 128.32 1whq s PRO 88 Ca 0.65 1.68 0.26 0.00 0.04 0.00 0.00 61.00 63.64 1whq s PRO 88 Cb -0.19 -2.19 1.09 0.00 0.04 0.00 0.00 34.50 33.25 1whq s PRO 88 CO 0.58 -0.71 1.78 -1.00 0.04 0.00 0.00 177.00 177.69 1whq h PRO 89 N 1.60 0.00 -5.04 0.56 0.13 -2.05 -3.44 132.00 123.76 1whq h PRO 89 Ca -0.50 0.00 -0.40 0.00 -0.87 0.00 0.00 66.00 64.23 1whq h PRO 89 Cb 1.25 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.29 1whq h PRO 89 CO 0.58 0.00 1.82 0.45 -0.23 0.00 0.00 178.00 180.62 1whq n SER 90 N -2.45 -0.48 0.00 1.44 2.88 -1.26 -4.46 113.62 109.29 1whq n SER 90 Ca 0.02 -0.31 0.00 0.00 -1.33 0.00 0.00 58.87 57.25 1whq n SER 90 Cb 0.24 -0.78 0.00 0.00 -0.75 0.00 0.00 64.21 62.92 1whq n SER 90 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whq n GLY 91 N 5.98 -1.17 3.56 0.46 0.00 -1.26 -5.02 105.19 107.73 1whq n GLY 91 Ca 0.65 0.66 -0.39 0.00 0.00 0.00 0.00 46.02 46.94 1whq n GLY 91 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whq s PRO 92 N 0.00 2.70 -1.28 1.61 0.04 -1.26 -3.44 135.00 133.37 1whq s PRO 92 Ca 0.00 0.68 -0.01 0.00 0.04 0.00 0.00 61.00 61.71 1whq s PRO 92 Cb 0.00 -4.36 0.00 0.00 0.04 0.00 0.00 34.50 30.18 1whq s PRO 92 CO 0.00 -2.64 0.81 0.43 0.04 0.00 0.00 177.00 175.65 1whq n SER 93 N 12.46 -1.69 -0.02 6.66 7.64 -1.26 -4.91 113.62 132.51 1whq n SER 93 Ca 0.20 -0.75 -0.04 0.00 1.01 0.00 0.00 58.87 59.29 1whq n SER 93 Cb 0.52 -4.40 -0.02 0.00 -1.01 0.00 0.00 64.21 59.29 1whq n SER 93 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1whq n SER 94 N -3.07 1.34 0.00 6.43 3.41 -1.22 -5.28 113.62 115.23 1whq n SER 94 Ca -0.28 0.03 0.00 0.00 -0.26 0.00 0.00 58.87 58.36 1whq n SER 94 Cb 0.67 -0.10 0.00 0.00 -0.26 0.00 0.00 64.21 64.51 1whq n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49