#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 1.84 -4.29 1.61 7.64 -1.26 -1.51 113.62 117.66 1whq n SER -2 Ca 0.00 1.13 -0.31 0.00 1.01 0.00 0.00 58.87 60.70 1whq n SER -2 Cb 0.00 -1.27 -0.09 0.00 -1.01 0.00 0.00 64.21 61.84 1whq n SER -2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whq n SER -1 N 2.24 0.67 -0.11 6.43 7.64 -1.26 -4.84 113.62 124.40 1whq n SER -1 Ca 0.15 -1.26 -0.16 0.00 1.01 0.00 0.00 58.87 58.60 1whq n SER -1 Cb 0.25 -1.69 -0.13 0.00 -1.01 0.00 0.00 64.21 61.63 1whq n SER -1 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whq n GLY 0 N -2.53 -0.52 3.61 0.23 0.00 -0.57 -5.01 105.19 100.40 1whq n GLY 0 Ca -0.32 -0.21 -0.27 0.00 0.00 0.00 0.00 46.02 45.22 1whq n GLY 0 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whq s SER 1 N -6.35 3.93 0.19 1.61 0.01 -1.26 -5.10 113.70 106.73 1whq s SER 1 Ca -0.28 -1.23 -0.13 0.00 1.31 0.00 0.00 55.95 55.61 1whq s SER 1 Cb 0.08 -0.41 0.01 0.00 0.21 0.00 0.00 66.02 65.91 1whq s SER 1 CO 0.67 -0.35 0.42 -0.55 0.41 0.00 0.00 173.24 173.84 1whq s SER 2 N -3.70 -0.12 0.00 2.44 0.15 -1.26 -4.88 113.70 106.34 1whq s SER 2 Ca 0.35 -0.69 0.00 0.00 0.70 0.00 0.00 55.95 56.31 1whq s SER 2 Cb 0.06 0.52 0.00 0.00 -1.71 0.00 0.00 66.02 64.89 1whq s SER 2 CO 0.18 -1.00 0.00 0.61 1.20 0.00 0.00 173.24 174.23 1whq n GLY 3 N -0.29 -0.13 0.02 9.45 0.00 -1.26 -4.93 105.19 108.05 1whq n GLY 3 Ca -0.08 0.15 -0.02 0.00 0.00 0.00 0.00 46.02 46.07 1whq n GLY 3 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1whq n ILE 4 N 0.00 0.22 -0.29 -0.61 0.13 -1.26 -4.68 119.36 112.86 1whq n ILE 4 Ca 0.00 -0.10 -0.01 0.00 -1.10 0.00 0.00 62.75 61.54 1whq n ILE 4 Cb 0.00 -0.73 0.17 0.00 -0.84 0.00 0.00 39.64 38.24 1whq n ILE 4 CO 0.00 0.00 0.00 0.11 2.80 0.00 0.00 176.55 179.46 1whq h LYS 5 N 0.00 1.15 0.00 9.51 1.79 -1.91 -0.34 116.57 126.77 1whq h LYS 5 Ca -0.08 -0.08 0.00 0.00 -2.18 0.00 0.00 60.65 58.30 1whq h LYS 5 Cb 1.15 -0.25 0.00 0.00 -1.58 0.00 0.00 32.23 31.55 1whq h LYS 5 CO -0.01 0.78 0.00 -1.71 -1.08 0.00 0.00 179.45 177.43 1whq n ASN 6 N -4.39 0.41 -0.08 0.86 2.85 -1.26 -0.30 115.26 113.35 1whq n ASN 6 Ca 0.10 0.67 -0.08 0.00 -0.11 0.00 0.00 54.58 55.15 1whq n ASN 6 Cb 0.04 -0.73 -0.03 0.00 1.24 0.00 0.00 39.78 40.30 1whq n ASN 6 CO 0.00 0.00 0.00 0.33 -2.11 0.00 0.00 177.26 175.48 1whq n PHE 7 N -2.02 0.75 -0.03 1.20 7.35 -0.17 -3.66 117.46 120.88 1whq n PHE 7 Ca -0.00 0.33 -0.00 0.00 -0.76 0.00 0.00 57.45 57.01 1whq n PHE 7 Cb 0.07 -0.77 0.29 0.00 0.35 0.00 0.00 39.48 39.41 1whq n PHE 7 CO 0.00 0.00 0.00 1.25 -0.76 0.00 0.00 176.76 177.25 1whq h LEU 8 N -1.00 0.55 0.88 -2.13 5.85 -1.34 0.27 115.31 118.38 1whq h LEU 8 Ca -0.06 -0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.52 1whq h LEU 8 Cb 0.72 -0.14 0.01 0.00 0.37 0.00 0.00 40.66 41.61 1whq h LEU 8 CO -0.04 0.58 -0.42 0.22 -0.34 0.00 0.00 178.44 178.44 1whq h TYR 9 N 0.57 -1.09 -0.01 1.25 3.20 -0.87 -1.78 116.97 118.24 1whq h TYR 9 Ca 0.13 -0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.97 1whq h TYR 9 Cb 0.28 0.36 -0.00 0.00 1.54 0.00 0.00 36.73 38.91 1whq h TYR 9 CO 0.01 -0.68 0.01 0.00 -1.64 0.00 0.00 178.16 175.86 1whq h ALA 10 N -1.27 0.01 -0.52 1.82 0.00 -1.61 -2.40 119.26 115.29 1whq h ALA 10 Ca -0.12 -0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.85 1whq h ALA 10 Cb 0.91 -0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.59 1whq h ALA 10 CO 0.20 -0.45 -0.29 2.35 0.00 0.00 0.00 179.25 181.05 1whq h TRP 11 N -0.06 -0.80 -0.98 0.00 7.01 -0.98 0.14 115.95 120.28 1whq h TRP 11 Ca 0.00 0.06 0.06 0.00 2.11 0.00 0.00 58.89 61.12 1whq h TRP 11 Cb 0.08 0.43 -0.06 0.00 -2.10 0.00 0.00 29.16 27.50 1whq h TRP 11 CO -0.05 -0.36 0.63 0.00 -2.79 0.00 0.00 178.44 175.87 1whq h GLY 13 N 1.18 0.75 0.81 0.00 0.00 -0.10 0.51 103.07 106.22 1whq h GLY 13 Ca 0.41 -0.37 0.11 0.00 0.00 0.00 0.00 47.33 47.48 1whq h GLY 13 CO -0.16 0.35 0.51 0.50 0.00 0.00 0.00 176.54 177.74 1whq h LYS 14 N 0.64 0.63 -0.47 4.80 1.79 -0.49 0.32 116.57 123.78 1whq h LYS 14 Ca 0.17 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.60 1whq h LYS 14 Cb 0.12 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 30.63 1whq h LYS 14 CO -0.02 0.41 0.00 0.54 -1.08 0.00 0.00 179.45 179.30 1whq n ARG 15 N -4.50 2.00 -3.10 3.15 1.74 -0.98 -4.89 116.66 110.07 1whq n ARG 15 Ca 0.13 -1.17 -0.14 0.00 -0.77 0.00 0.00 57.85 55.91 1whq n ARG 15 Cb 0.37 -1.42 0.06 0.00 -1.02 0.00 0.00 32.46 30.45 1whq n ARG 15 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1whq n LYS 16 N 0.36 -5.04 -3.98 5.56 4.81 0.11 -5.04 118.16 114.95 1whq n LYS 16 Ca 0.11 0.61 -0.08 0.00 -0.87 0.00 0.00 58.31 58.07 1whq n LYS 16 Cb 0.38 -4.93 -0.09 0.00 0.02 0.00 0.00 35.03 30.41 1whq n LYS 16 CO 0.00 0.00 0.00 -1.64 1.17 0.00 0.00 177.40 176.93 1whq s MET 17 N -5.24 0.60 -0.05 1.64 -1.94 0.18 -4.98 119.30 109.50 1whq s MET 17 Ca 0.11 -0.93 -0.01 0.00 -1.71 0.00 0.00 55.69 53.16 1whq s MET 17 Cb -0.05 0.23 0.03 0.00 2.01 0.00 0.00 34.83 37.04 1whq s MET 17 CO 0.53 -0.14 -0.00 0.99 -0.01 0.00 0.00 175.02 176.38 1whq s THR 18 N -3.11 0.31 0.49 2.05 2.01 -1.26 -1.90 115.64 114.23 1whq s THR 18 Ca -0.01 0.10 -0.22 0.00 0.31 0.00 0.00 61.69 61.87 1whq s THR 18 Cb 0.02 -0.44 -0.07 0.00 0.01 0.00 0.00 72.50 72.02 1whq s THR 18 CO -0.07 0.22 1.15 -2.16 -0.69 0.00 0.00 174.62 173.07 1whq s PRO 19 N 1.55 3.61 -0.21 4.92 0.04 -1.26 -4.87 135.00 138.78 1whq s PRO 19 Ca -0.02 1.71 0.01 0.00 0.04 0.00 0.00 61.00 62.75 1whq s PRO 19 Cb -0.13 -2.25 0.03 0.00 0.04 0.00 0.00 34.50 32.19 1whq s PRO 19 CO -0.03 -0.66 -0.17 0.00 0.04 0.00 0.00 177.00 176.18 1whq s ALA 20 N -1.63 2.42 -0.03 8.56 0.00 -1.21 -5.01 121.76 124.86 1whq s ALA 20 Ca 0.67 -1.39 -0.02 0.00 0.00 0.00 0.00 51.96 51.22 1whq s ALA 20 Cb -0.27 -1.32 -0.04 0.00 0.00 0.00 0.00 23.12 21.49 1whq s ALA 20 CO 0.32 -0.61 0.12 0.71 0.00 0.00 0.00 175.76 176.29 1whq s TYR 21 N 1.24 3.41 -0.14 0.00 1.51 -1.26 -3.13 117.35 118.98 1whq s TYR 21 Ca 0.01 0.30 -0.04 0.00 -1.01 0.00 0.00 57.07 56.33 1whq s TYR 21 Cb -0.15 -1.80 0.06 0.00 -0.11 0.00 0.00 41.96 39.96 1whq s TYR 21 CO -0.10 0.60 0.18 -2.00 -1.11 0.00 0.00 175.55 173.12 1whq s GLU 22 N -1.65 0.09 0.04 -0.62 2.12 -1.17 -4.99 118.70 112.52 1whq s GLU 22 Ca 0.23 0.37 -0.21 0.00 0.36 0.00 0.00 54.97 55.71 1whq s GLU 22 Cb -0.12 -0.78 -0.06 0.00 0.26 0.00 0.00 34.13 33.43 1whq s GLU 22 CO 0.13 -0.47 0.63 0.42 -0.54 0.00 0.00 175.26 175.43 1whq s ILE 23 N 2.29 4.78 0.19 -3.70 1.01 -1.26 -3.13 121.20 121.38 1whq s ILE 23 Ca 0.04 1.33 0.08 0.00 0.00 0.00 0.00 60.65 62.10 1whq s ILE 23 Cb -0.14 -3.96 -0.04 0.00 0.01 0.00 0.00 42.46 38.32 1whq s ILE 23 CO -0.08 0.47 -0.17 -0.60 0.00 0.00 0.00 174.94 174.56 1whq s ARG 24 N -0.57 1.32 -0.16 2.79 6.06 0.15 -4.95 118.95 123.59 1whq s ARG 24 Ca 0.32 -1.51 -0.04 0.00 -2.50 0.00 0.00 55.73 52.00 1whq s ARG 24 Cb -0.19 -1.27 -0.03 0.00 0.06 0.00 0.00 34.95 33.52 1whq s ARG 24 CO 0.19 0.24 -0.03 0.00 -2.50 0.00 0.00 175.30 173.20 1whq s ALA 25 N -2.46 3.01 0.30 6.12 0.00 -1.26 -1.82 121.76 125.64 1whq s ALA 25 Ca 0.19 -0.85 -0.04 0.00 0.00 0.00 0.00 51.96 51.26 1whq s ALA 25 Cb -0.04 -1.60 -0.01 0.00 0.00 0.00 0.00 23.12 21.48 1whq s ALA 25 CO 0.07 0.15 0.43 0.14 0.00 0.00 0.00 175.76 176.54 1whq s VAL 26 N 0.48 0.00 0.00 0.00 -7.23 -0.48 -5.00 120.40 108.17 1whq s VAL 26 Ca -0.03 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 58.52 1whq s VAL 26 Cb -0.14 -2.52 0.00 0.00 0.56 0.00 0.00 36.38 34.27 1whq s VAL 26 CO 0.03 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.43 1whq n GLY 27 N -0.49 0.04 3.85 2.32 0.00 -1.26 -0.25 105.19 109.39 1whq n GLY 27 Ca 0.01 -1.78 -0.30 0.00 0.00 0.00 0.00 46.02 43.95 1whq n GLY 27 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1whq s ASN 28 N -1.97 4.88 0.18 1.61 2.47 0.12 -4.76 114.94 117.47 1whq s ASN 28 Ca 0.00 1.14 -0.23 0.00 0.42 0.00 0.00 52.86 54.19 1whq s ASN 28 Cb 0.00 -1.87 0.08 0.00 -1.45 0.00 0.00 41.25 38.01 1whq s ASN 28 CO 0.00 -1.70 1.57 0.50 -3.72 0.00 0.00 177.10 173.75 1whq h LYS 29 N -0.91 -0.18 0.03 0.43 3.64 -2.01 -2.05 116.57 115.54 1whq h LYS 29 Ca -0.46 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 58.93 1whq h LYS 29 Cb 1.27 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.13 1whq h LYS 29 CO 0.62 -0.12 -0.02 -0.91 -2.27 0.00 0.00 179.45 176.76 1whq h ASN 30 N -0.19 -0.04 -3.24 4.20 2.35 -2.01 -3.37 115.58 113.29 1whq h ASN 30 Ca 0.21 -0.40 -0.77 0.00 -0.55 0.00 0.00 56.30 54.79 1whq h ASN 30 Cb 0.56 0.01 -0.24 0.00 0.05 0.00 0.00 38.32 38.70 1whq h ASN 30 CO -0.70 0.39 0.52 -0.60 -1.65 0.00 0.00 177.43 175.39 1whq s ARG 31 N -4.45 3.84 0.14 0.81 3.52 -0.80 -5.03 118.95 116.98 1whq s ARG 31 Ca -0.15 -2.54 -0.03 0.00 -0.13 0.00 0.00 55.73 52.88 1whq s ARG 31 Cb 0.02 -4.65 -0.05 0.00 -1.56 0.00 0.00 34.95 28.71 1whq s ARG 31 CO 0.65 -1.44 0.34 -1.14 -0.81 0.00 0.00 175.30 172.90 1whq s GLN 32 N 0.48 3.55 0.07 5.12 2.00 -1.02 0.12 119.66 129.98 1whq s GLN 32 Ca 0.28 -0.24 -0.08 0.00 -2.00 0.00 0.00 55.36 53.32 1whq s GLN 32 Cb -0.08 -2.89 -0.01 0.00 0.80 0.00 0.00 33.01 30.84 1whq s GLN 32 CO -0.08 0.48 0.16 0.21 -0.50 0.00 0.00 175.29 175.56 1whq s LYS 33 N -2.81 0.77 -0.10 1.67 2.47 0.65 -4.78 119.74 117.61 1whq s LYS 33 Ca 0.39 -0.91 0.01 0.00 -1.56 0.00 0.00 55.97 53.90 1whq s LYS 33 Cb -0.12 0.31 0.02 0.00 -1.46 0.00 0.00 37.83 36.57 1whq s LYS 33 CO 0.27 -0.23 -0.12 -0.06 0.16 0.00 0.00 175.35 175.37 1whq s PHE 34 N -3.53 1.73 -0.03 4.03 0.08 -1.07 -1.39 117.98 117.80 1whq s PHE 34 Ca 0.03 -0.80 -0.00 0.00 0.12 0.00 0.00 56.93 56.27 1whq s PHE 34 Cb 0.04 -1.30 -0.04 0.00 -0.57 0.00 0.00 43.02 41.15 1whq s PHE 34 CO -0.09 -0.45 0.02 -1.64 -0.10 0.00 0.00 175.22 172.96 1whq s MET 35 N 1.13 2.92 -0.05 0.44 -1.94 -0.76 -2.56 119.30 118.48 1whq s MET 35 Ca -0.05 -0.51 -0.01 0.00 -1.71 0.00 0.00 55.69 53.41 1whq s MET 35 Cb -0.14 -2.76 0.03 0.00 2.01 0.00 0.00 34.83 33.97 1whq s MET 35 CO -0.03 0.66 0.03 0.00 -0.01 0.00 0.00 175.02 175.67 1whq s GLU 37 N 1.89 2.29 -0.17 0.00 2.12 -1.18 -2.07 118.70 121.58 1whq s GLU 37 Ca 0.02 -0.83 0.01 0.00 0.36 0.00 0.00 54.97 54.53 1whq s GLU 37 Cb -0.12 -2.26 0.02 0.00 0.26 0.00 0.00 34.13 32.03 1whq s GLU 37 CO -0.04 0.58 -0.20 0.54 -0.54 0.00 0.00 175.26 175.61 1whq s VAL 38 N -0.78 2.01 -0.03 3.70 0.11 -0.91 -3.04 120.40 121.46 1whq s VAL 38 Ca 0.12 -0.91 0.01 0.00 -2.93 0.00 0.00 61.98 58.27 1whq s VAL 38 Cb -0.10 -1.81 -0.03 0.00 -1.53 0.00 0.00 36.38 32.90 1whq s VAL 38 CO 0.02 0.53 -0.05 -0.13 -3.33 0.00 0.00 175.10 172.14 1whq s ARG 39 N 1.24 2.72 -0.05 1.54 3.00 -1.18 -1.41 118.95 124.80 1whq s ARG 39 Ca 0.03 -0.60 0.03 0.00 0.00 0.00 0.00 55.73 55.19 1whq s ARG 39 Cb -0.13 -2.60 0.01 0.00 0.00 0.00 0.00 34.95 32.22 1whq s ARG 39 CO -0.11 0.64 -0.14 0.08 0.00 0.00 0.00 175.30 175.77 1whq s VAL 40 N -0.93 1.26 0.34 3.52 1.01 -1.26 -3.35 120.40 120.99 1whq s VAL 40 Ca 0.15 -0.58 -0.27 0.00 0.00 0.00 0.00 61.98 61.28 1whq s VAL 40 Cb -0.11 -1.11 -0.13 0.00 0.00 0.00 0.00 36.38 35.03 1whq s VAL 40 CO 0.05 0.38 1.05 1.21 0.00 0.00 0.00 175.10 177.78 1whq n GLU 41 N 3.49 1.47 0.00 2.72 2.13 -1.26 -1.45 120.64 127.74 1whq n GLU 41 Ca -0.20 0.52 0.00 0.00 0.66 0.00 0.00 57.16 58.14 1whq n GLU 41 Cb 0.53 -1.99 0.00 0.00 0.27 0.00 0.00 31.44 30.25 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 1.14 2.76 3.72 8.31 0.00 -1.26 -5.00 105.19 114.87 1whq n GLY 42 Ca 0.09 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.49 3.07 -0.16 1.61 0.08 -0.53 -5.03 117.98 115.53 1whq s PHE 43 Ca 0.00 0.02 0.07 0.00 0.12 0.00 0.00 56.93 57.14 1whq s PHE 43 Cb 0.00 -1.58 -0.23 0.00 -0.57 0.00 0.00 43.02 40.64 1whq s PHE 43 CO 0.00 0.49 0.21 -1.71 -0.10 0.00 0.00 175.22 174.11 1whq n ASN 44 N 0.62 1.23 -4.77 1.36 2.85 -1.26 -4.51 115.26 110.79 1whq n ASN 44 Ca -0.10 0.12 -0.36 0.00 -0.11 0.00 0.00 54.58 54.12 1whq n ASN 44 Cb 0.52 -0.07 0.01 0.00 1.24 0.00 0.00 39.78 41.48 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 -2.54 2.65 -0.07 1.20 5.04 -1.26 -4.98 117.35 117.39 1whq s TYR 45 Ca -0.18 1.52 -0.01 0.00 -2.44 0.00 0.00 57.07 55.96 1whq s TYR 45 Cb 0.07 -3.41 0.03 0.00 0.35 0.00 0.00 41.96 39.00 1whq s TYR 45 CO 0.76 -1.82 -0.01 0.00 -1.34 0.00 0.00 175.55 173.14 1whq s ALA 46 N -1.60 0.75 -0.47 3.97 0.00 -1.26 -4.46 121.76 118.70 1whq s ALA 46 Ca 0.70 -0.16 -0.44 0.00 0.00 0.00 0.00 51.96 52.07 1whq s ALA 46 Cb -0.29 -0.74 -0.18 0.00 0.00 0.00 0.00 23.12 21.91 1whq s ALA 46 CO 0.33 -0.43 1.95 0.41 0.00 0.00 0.00 175.76 178.03 1whq n GLY 47 N 5.05 0.08 3.64 0.00 0.00 -0.50 -4.54 105.19 108.92 1whq n GLY 47 Ca -0.09 1.06 -0.39 0.00 0.00 0.00 0.00 46.02 46.60 1whq n GLY 47 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1whq s MET 48 N 4.94 4.10 -0.01 1.61 -1.94 -1.25 -2.15 119.30 124.59 1whq s MET 48 Ca 1.13 0.19 0.02 0.00 -1.71 0.00 0.00 55.69 55.32 1whq s MET 48 Cb -1.41 -3.60 -0.00 0.00 2.01 0.00 0.00 34.83 31.82 1whq s MET 48 CO 0.69 -0.19 -0.07 0.20 -0.01 0.00 0.00 175.02 175.64 1whq s GLY 49 N 1.35 0.37 -0.03 -0.03 0.00 -0.88 -4.16 107.32 103.94 1whq s GLY 49 Ca 0.18 -0.27 -0.01 0.00 0.00 0.00 0.00 44.72 44.63 1whq s GLY 49 CO 0.09 -0.14 0.05 0.54 0.00 0.00 0.00 173.10 173.64 1whq s ASN 50 N 0.01 0.41 -0.16 1.64 2.20 -1.26 -1.57 114.94 116.22 1whq s ASN 50 Ca 0.00 0.07 -0.28 0.00 -0.94 0.00 0.00 52.86 51.71 1whq s ASN 50 Cb -0.05 -0.07 0.08 0.00 -2.00 0.00 0.00 41.25 39.21 1whq s ASN 50 CO -0.00 -0.17 0.74 -0.55 -2.94 0.00 0.00 177.10 174.17 1whq s SER 51 N 1.46 -0.66 0.58 3.54 0.15 -1.06 -4.82 113.70 112.88 1whq s SER 51 Ca -0.04 0.99 0.29 0.00 0.70 0.00 0.00 55.95 57.89 1whq s SER 51 Cb -0.13 0.90 1.48 0.00 -1.71 0.00 0.00 66.02 66.57 1whq s SER 51 CO -0.03 -0.43 1.91 0.74 1.20 0.00 0.00 173.24 176.63 1whq h THR 52 N 3.39 0.43 -2.96 6.45 2.02 -1.86 -2.83 112.91 117.55 1whq h THR 52 Ca -0.27 0.00 -0.53 0.00 0.77 0.00 0.00 66.41 66.38 1whq h THR 52 Cb 1.15 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 68.17 1whq h THR 52 CO 0.24 0.00 -0.26 0.20 0.37 0.00 0.00 175.52 176.07 1whq s ASN 53 N -5.40 6.40 0.06 4.18 0.01 -1.26 -4.46 114.94 114.48 1whq s ASN 53 Ca -0.04 0.51 0.07 0.00 -0.71 0.00 0.00 52.86 52.69 1whq s ASN 53 Cb 0.17 -2.06 -0.22 0.00 0.41 0.00 0.00 41.25 39.55 1whq s ASN 53 CO 0.60 -0.10 1.07 0.11 -1.51 0.00 0.00 177.10 177.27 1whq h LYS 54 N 1.85 0.03 0.10 -0.60 1.57 -1.91 -2.97 116.57 114.65 1whq h LYS 54 Ca -0.48 -0.06 -0.26 0.00 -1.87 0.00 0.00 60.65 57.98 1whq h LYS 54 Cb 1.19 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1whq h LYS 54 CO 0.67 0.88 -1.18 -0.22 -0.57 0.00 0.00 179.45 179.04 1whq h LYS 55 N 0.01 0.31 0.11 3.15 3.11 -1.95 -3.33 116.57 117.98 1whq h LYS 55 Ca -0.11 -0.47 -0.01 0.00 -2.81 0.00 0.00 60.65 57.26 1whq h LYS 55 Cb 1.87 0.17 0.00 0.00 -1.00 0.00 0.00 32.23 33.26 1whq h LYS 55 CO 0.12 1.20 -0.05 0.22 -2.81 0.00 0.00 179.45 178.12 1whq h ASP 56 N 0.11 -0.13 -1.56 4.20 1.82 -1.93 -3.07 116.42 115.85 1whq h ASP 56 Ca -0.12 -0.36 0.46 0.00 -0.39 0.00 0.00 57.03 56.62 1whq h ASP 56 Cb 1.88 0.03 -0.08 0.00 0.68 0.00 0.00 39.33 41.85 1whq h ASP 56 CO 0.20 0.32 1.10 0.00 -1.61 0.00 0.00 179.24 179.25 1whq h ALA 57 N 0.18 3.36 0.16 -0.78 0.00 -1.65 0.31 119.26 120.84 1whq h ALA 57 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1whq h ALA 57 Cb 0.48 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1whq h ALA 57 CO 0.03 -1.85 -0.08 1.96 0.00 0.00 0.00 179.25 179.30 1whq h GLN 58 N 0.03 -0.21 -0.94 0.00 4.20 -1.64 -2.03 115.11 114.52 1whq h GLN 58 Ca 0.78 0.01 0.11 0.00 0.06 0.00 0.00 58.65 59.62 1whq h GLN 58 Cb 2.98 0.05 -0.08 0.00 0.30 0.00 0.00 27.48 30.72 1whq h GLN 58 CO -0.10 0.11 0.57 1.03 -0.67 0.00 0.00 178.83 179.77 1whq h SER 59 N -0.54 0.84 -0.63 1.46 0.87 -0.44 -1.23 113.55 113.88 1whq h SER 59 Ca -0.02 0.05 -0.05 0.00 -1.23 0.00 0.00 61.79 60.53 1whq h SER 59 Cb 0.42 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 62.23 1whq h SER 59 CO 0.04 0.46 0.18 0.78 -0.53 0.00 0.00 176.83 177.75 1whq h ASN 60 N 0.93 0.93 0.64 6.23 2.35 -1.37 -2.29 115.58 122.99 1whq h ASN 60 Ca 0.46 -0.22 -0.02 0.00 -0.55 0.00 0.00 56.30 55.96 1whq h ASN 60 Cb 0.43 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 38.54 1whq h ASN 60 CO -0.26 0.90 -0.43 0.00 -1.65 0.00 0.00 177.43 175.99 1whq h ALA 61 N 1.06 -1.07 0.20 -0.83 0.00 -0.48 -1.35 119.26 116.79 1whq h ALA 61 Ca 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1whq h ALA 61 Cb 0.32 0.55 -0.03 0.00 0.00 0.00 0.00 17.79 18.64 1whq h ALA 61 CO -0.00 -1.12 -0.37 0.00 0.00 0.00 0.00 179.25 177.76 1whq h ALA 62 N -0.80 -0.94 -0.86 0.00 0.00 -1.40 -2.09 119.26 113.18 1whq h ALA 62 Ca -0.08 -0.10 0.16 0.00 0.00 0.00 0.00 54.91 54.89 1whq h ALA 62 Cb 0.84 0.70 -0.16 0.00 0.00 0.00 0.00 17.79 19.17 1whq h ALA 62 CO 0.05 -1.00 -0.29 -0.09 0.00 0.00 0.00 179.25 177.93 1whq h ARG 63 N -0.61 -0.03 -0.76 0.00 1.12 -1.43 0.48 114.38 113.16 1whq h ARG 63 Ca -0.02 0.00 0.15 0.00 -1.11 0.00 0.00 59.98 59.00 1whq h ARG 63 Cb 0.57 0.01 -0.10 0.00 -0.01 0.00 0.00 29.97 30.44 1whq h ARG 63 CO -0.14 -0.02 0.29 0.22 -3.11 0.00 0.00 179.97 177.21 1whq h ASP 64 N -0.03 0.25 0.49 -3.80 3.58 -0.85 -2.09 116.42 113.97 1whq h ASP 64 Ca 0.37 0.11 -0.02 0.00 0.42 0.00 0.00 57.03 57.91 1whq h ASP 64 Cb 0.61 0.10 0.00 0.00 1.72 0.00 0.00 39.33 41.77 1whq h ASP 64 CO -0.89 0.08 -0.24 0.15 -2.88 0.00 0.00 179.24 175.47 1whq h PHE 65 N 0.42 -0.61 -0.98 0.28 3.57 0.59 -2.92 116.94 117.29 1whq h PHE 65 Ca 0.42 -0.01 0.26 0.00 3.53 0.00 0.00 57.97 62.16 1whq h PHE 65 Cb 0.65 0.20 -0.18 0.00 2.79 0.00 0.00 35.95 39.41 1whq h PHE 65 CO -0.18 -0.36 -0.01 0.28 -2.23 0.00 0.00 178.31 175.82 1whq h VAL 66 N -0.70 0.04 -0.99 1.41 2.07 -0.60 1.11 116.25 118.60 1whq h VAL 66 Ca -0.07 -0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.58 1whq h VAL 66 Cb 0.52 0.02 -0.09 0.00 -1.52 0.00 0.00 31.29 30.23 1whq h VAL 66 CO 0.11 0.00 0.62 0.78 0.02 0.00 0.00 177.57 179.11 1whq h ASN 67 N 0.01 0.87 -0.14 0.57 2.35 -1.29 -0.52 115.58 117.44 1whq h ASN 67 Ca 0.57 0.05 -0.14 0.00 -0.55 0.00 0.00 56.30 56.23 1whq h ASN 67 Cb 1.13 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 39.38 1whq h ASN 67 CO -0.92 0.44 -0.41 0.22 -1.65 0.00 0.00 177.43 175.11 1whq h TYR 68 N 0.92 0.81 -0.28 1.19 3.20 0.13 -2.79 116.97 120.15 1whq h TYR 68 Ca 0.50 -0.24 0.01 0.00 3.14 0.00 0.00 58.73 62.14 1whq h TYR 68 Cb 0.57 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.65 1whq h TYR 68 CO -0.00 0.98 0.15 -0.07 -1.64 0.00 0.00 178.16 177.58 1whq h LEU 69 N 0.55 0.24 -0.71 2.82 3.38 -0.13 -1.81 115.31 119.65 1whq h LEU 69 Ca 0.04 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 1whq h LEU 69 Cb 0.95 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.62 1whq h LEU 69 CO 0.09 0.18 0.38 0.58 0.09 0.00 0.00 178.44 179.76 1whq h VAL 70 N 0.32 1.22 -0.43 1.22 2.07 -1.36 0.19 116.25 119.49 1whq h VAL 70 Ca 0.11 -0.56 0.03 0.00 0.82 0.00 0.00 66.70 67.10 1whq h VAL 70 Cb 0.01 0.29 -0.04 0.00 -1.52 0.00 0.00 31.29 30.03 1whq h VAL 70 CO -0.06 0.25 0.21 0.03 0.02 0.00 0.00 177.57 178.02 1whq h ARG 71 N 0.98 0.42 0.00 1.57 2.47 -1.19 0.28 114.38 118.91 1whq h ARG 71 Ca 0.25 -0.03 0.00 0.00 -1.26 0.00 0.00 59.98 58.94 1whq h ARG 71 Cb 0.05 -0.09 0.00 0.00 -1.65 0.00 0.00 29.97 28.27 1whq h ARG 71 CO -0.04 0.28 0.00 0.44 0.56 0.00 0.00 179.97 181.21 1whq n ILE 72 N -4.91 0.00 -3.21 2.04 -5.35 -0.71 -4.86 119.36 102.35 1whq n ILE 72 Ca 0.02 0.00 -0.16 0.00 -0.27 0.00 0.00 62.75 62.35 1whq n ILE 72 Cb 0.11 -0.53 0.06 0.00 -1.74 0.00 0.00 39.64 37.54 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 -0.90 -4.47 -0.04 7.28 4.13 0.09 -4.93 115.26 116.42 1whq n ASN 73 Ca 0.15 -0.39 -0.00 0.00 1.68 0.00 0.00 54.58 56.02 1whq n ASN 73 Cb 0.07 -3.68 -0.12 0.00 -1.54 0.00 0.00 39.78 34.51 1whq n ASN 73 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1whq n GLU 74 N -3.56 1.09 -3.78 3.52 -0.58 0.64 -4.97 120.64 113.01 1whq n GLU 74 Ca -0.03 -0.07 -0.15 0.00 -0.42 0.00 0.00 57.16 56.49 1whq n GLU 74 Cb 0.56 -1.37 -0.16 0.00 -0.57 0.00 0.00 31.44 29.90 1whq n GLU 74 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1whq s VAL 75 N -2.69 -0.05 0.12 2.62 1.01 -1.19 -4.95 120.40 115.27 1whq s VAL 75 Ca -0.06 0.20 -0.27 0.00 0.00 0.00 0.00 61.98 61.84 1whq s VAL 75 Cb 0.07 -0.09 -0.07 0.00 0.00 0.00 0.00 36.38 36.29 1whq s VAL 75 CO 0.62 0.08 0.83 -0.54 0.00 0.00 0.00 175.10 176.09 1whq s LYS 76 N 0.99 4.61 0.57 2.72 1.02 -1.26 -3.87 119.74 124.53 1whq s LYS 76 Ca -0.08 1.23 0.27 0.00 0.02 0.00 0.00 55.97 57.41 1whq s LYS 76 Cb -0.12 -3.32 1.58 0.00 -0.52 0.00 0.00 37.83 35.45 1whq s LYS 76 CO -0.03 0.40 2.09 0.66 -0.92 0.00 0.00 175.35 177.55 1whq h SER 77 N 5.00 0.00 0.00 2.83 4.64 -1.96 -0.04 113.55 124.02 1whq h SER 77 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 1whq h SER 77 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1whq h SER 77 CO 0.69 0.00 0.11 -1.84 -0.87 0.00 0.00 176.83 174.92 1whq n GLU 78 N -3.96 0.09 -0.10 4.77 0.28 -1.26 -1.11 120.64 119.35 1whq n GLU 78 Ca 0.02 0.56 -0.12 0.00 -0.16 0.00 0.00 57.16 57.46 1whq n GLU 78 Cb 0.34 -1.89 -0.12 0.00 1.43 0.00 0.00 31.44 31.20 1whq n GLU 78 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1whq n GLU 79 N -1.97 0.86 -1.91 3.44 1.02 -0.03 -4.98 120.64 117.07 1whq n GLU 79 Ca -0.01 0.06 -0.41 0.00 -0.02 0.00 0.00 57.16 56.78 1whq n GLU 79 Cb 0.13 -1.44 -0.01 0.00 -0.02 0.00 0.00 31.44 30.09 1whq n GLU 79 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1whq s VAL 80 N -2.43 2.31 0.77 2.62 1.01 -0.27 -4.99 120.40 119.43 1whq s VAL 80 Ca -0.19 0.30 -0.11 0.00 0.00 0.00 0.00 61.98 61.98 1whq s VAL 80 Cb 0.06 -3.19 0.06 0.00 0.00 0.00 0.00 36.38 33.31 1whq s VAL 80 CO 0.61 0.07 1.09 -2.16 0.00 0.00 0.00 175.10 174.71 1whq s PRO 81 N -1.61 2.26 0.35 2.72 0.04 -1.26 -4.98 135.00 132.53 1whq s PRO 81 Ca 0.54 1.18 -0.20 0.00 0.04 0.00 0.00 61.00 62.56 1whq s PRO 81 Cb -0.44 -1.90 -0.10 0.00 0.04 0.00 0.00 34.50 32.10 1whq s PRO 81 CO 0.56 -1.64 0.86 0.00 0.04 0.00 0.00 177.00 176.82 1whq s ALA 82 N -2.88 3.20 -0.43 8.56 0.00 -1.26 -5.04 121.76 123.91 1whq s ALA 82 Ca 0.61 0.29 -0.17 0.00 0.00 0.00 0.00 51.96 52.70 1whq s ALA 82 Cb -0.17 -3.01 0.03 0.00 0.00 0.00 0.00 23.12 19.97 1whq s ALA 82 CO 0.55 0.22 0.42 0.54 0.00 0.00 0.00 175.76 177.50 1whq s VAL 83 N -1.94 5.12 -0.00 0.00 0.11 -1.26 -4.91 120.40 117.52 1whq s VAL 83 Ca 0.55 -0.52 -0.02 0.00 -2.93 0.00 0.00 61.98 59.07 1whq s VAL 83 Cb -0.12 -4.05 -0.01 0.00 -1.53 0.00 0.00 36.38 30.67 1whq s VAL 83 CO 0.17 -0.46 -0.03 0.61 -3.33 0.00 0.00 175.10 172.06 1whq n GLY 84 N 5.14 -0.13 3.83 6.54 0.00 -1.26 -5.05 105.19 114.26 1whq n GLY 84 Ca -0.09 -0.03 -0.35 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.33 5.12 -0.28 -0.61 -4.36 -1.26 -5.10 121.20 113.37 1whq s ILE 85 Ca -0.03 -0.11 -0.23 0.00 -0.26 0.00 0.00 60.65 60.03 1whq s ILE 85 Cb 0.00 -3.29 0.13 0.00 1.25 0.00 0.00 42.46 40.55 1whq s ILE 85 CO 0.04 0.48 1.02 0.54 0.24 0.00 0.00 174.94 177.26 1whq s VAL 86 N -1.12 0.00 -0.34 8.37 0.11 -1.26 -5.13 120.40 121.03 1whq s VAL 86 Ca 0.20 0.00 -0.29 0.00 -2.93 0.00 0.00 61.98 58.96 1whq s VAL 86 Cb -0.12 -1.00 -0.01 0.00 -1.53 0.00 0.00 36.38 33.72 1whq s VAL 86 CO 0.10 0.00 1.69 -2.16 -3.33 0.00 0.00 175.10 171.40 1whq s PRO 87 N 0.50 3.43 0.66 1.54 0.04 -1.26 -4.99 135.00 134.92 1whq s PRO 87 Ca 0.00 1.33 -0.15 0.00 0.04 0.00 0.00 61.00 62.23 1whq s PRO 87 Cb -0.05 -4.14 0.00 0.00 0.04 0.00 0.00 34.50 30.35 1whq s PRO 87 CO -0.09 -1.74 1.11 -1.25 0.04 0.00 0.00 177.00 175.07 1whq s PRO 88 N 5.41 2.79 -1.09 0.56 0.04 -1.26 -4.90 135.00 136.55 1whq s PRO 88 Ca 0.75 1.38 -0.23 0.00 0.04 0.00 0.00 61.00 62.94 1whq s PRO 88 Cb -0.21 -1.95 -0.07 0.00 0.04 0.00 0.00 34.50 32.31 1whq s PRO 88 CO 0.33 -1.26 1.94 -1.25 0.04 0.00 0.00 177.00 176.81 1whq s PRO 89 N -4.12 2.51 -0.89 0.56 0.04 -1.26 -4.90 135.00 126.93 1whq s PRO 89 Ca 0.67 -0.86 -0.22 0.00 0.04 0.00 0.00 61.00 60.62 1whq s PRO 89 Cb -0.20 -5.18 0.07 0.00 0.04 0.00 0.00 34.50 29.23 1whq s PRO 89 CO 0.42 -3.79 1.25 -1.12 0.04 0.00 0.00 177.00 173.80 1whq s SER 90 N 7.04 6.44 0.00 6.66 0.01 -1.26 -4.86 113.70 127.72 1whq s SER 90 Ca 0.69 -1.41 0.00 0.00 1.31 0.00 0.00 55.95 56.54 1whq s SER 90 Cb -0.03 -2.49 0.00 0.00 0.21 0.00 0.00 66.02 63.71 1whq s SER 90 CO 0.08 -1.41 0.00 0.61 0.41 0.00 0.00 173.24 172.93 1whq n GLY 91 N 6.00 0.38 3.73 3.44 0.00 -1.26 -4.97 105.19 112.51 1whq n GLY 91 Ca 0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.81 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 4.38 0.32 1.61 0.04 -1.26 -4.97 135.00 135.12 1whq s PRO 92 Ca 0.00 2.04 -0.29 0.00 0.04 0.00 0.00 61.00 62.79 1whq s PRO 92 Cb 0.00 -3.21 -0.11 0.00 0.04 0.00 0.00 34.50 31.22 1whq s PRO 92 CO 0.00 -0.29 1.54 0.45 0.04 0.00 0.00 177.00 178.75 1whq s SER 93 N 0.51 6.38 -0.31 6.66 0.15 -1.26 -4.97 113.70 120.86 1whq s SER 93 Ca 0.58 2.97 -0.17 0.00 0.70 0.00 0.00 55.95 60.04 1whq s SER 93 Cb -0.36 -2.65 -0.02 0.00 -1.71 0.00 0.00 66.02 61.28 1whq s SER 93 CO 0.36 -0.89 0.44 -0.44 1.20 0.00 0.00 173.24 173.92 1whq s SER 94 N 0.24 6.29 0.00 5.45 0.01 -1.26 -5.28 113.70 119.15 1whq s SER 94 Ca 0.59 0.14 0.00 0.00 1.31 0.00 0.00 55.95 57.99 1whq s SER 94 Cb -0.47 -2.24 0.00 0.00 0.21 0.00 0.00 66.02 63.52 1whq s SER 94 CO 0.53 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 174.46