#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whq s SER -2 N 0.00 7.57 -0.02 1.61 1.04 -1.26 -5.06 113.70 117.58 1whq s SER -2 Ca 0.00 1.85 0.00 0.00 0.48 0.00 0.00 55.95 58.28 1whq s SER -2 Cb 0.00 -2.58 0.03 0.00 0.10 0.00 0.00 66.02 63.57 1whq s SER -2 CO 0.00 0.14 0.02 -0.94 0.98 0.00 0.00 173.24 173.44 1whq s SER -1 N -1.00 0.12 0.00 7.02 1.04 -1.26 -5.15 113.70 114.46 1whq s SER -1 Ca 0.41 0.02 0.00 0.00 0.48 0.00 0.00 55.95 56.86 1whq s SER -1 Cb -0.25 -0.08 0.00 0.00 0.10 0.00 0.00 66.02 65.79 1whq s SER -1 CO 0.30 -0.11 0.00 0.61 0.98 0.00 0.00 173.24 175.02 1whq n GLY 0 N 4.05 2.45 3.57 7.32 0.00 -1.26 -4.98 105.19 116.33 1whq n GLY 0 Ca -0.26 -1.76 -0.47 0.00 0.00 0.00 0.00 46.02 43.54 1whq n GLY 0 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whq n SER 1 N 0.00 2.96 -3.46 1.61 7.64 -1.26 -4.83 113.62 116.28 1whq n SER 1 Ca 0.00 0.46 -0.37 0.00 1.01 0.00 0.00 58.87 59.98 1whq n SER 1 Cb 0.00 -1.42 -0.02 0.00 -1.01 0.00 0.00 64.21 61.76 1whq n SER 1 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1whq n SER 2 N 9.84 -1.35 -3.57 6.43 2.88 -1.26 -4.97 113.62 121.62 1whq n SER 2 Ca 0.32 0.82 -0.13 0.00 -1.33 0.00 0.00 58.87 58.55 1whq n SER 2 Cb 0.34 -0.74 -0.06 0.00 -0.75 0.00 0.00 64.21 63.00 1whq n SER 2 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1whq s GLY 3 N -0.79 -0.40 -0.10 0.46 0.00 -1.26 -5.05 107.32 100.18 1whq s GLY 3 Ca 0.50 1.87 0.02 0.00 0.00 0.00 0.00 44.72 47.11 1whq s GLY 3 CO 0.46 1.22 0.46 4.51 0.00 0.00 0.00 173.10 179.75 1whq n ILE 4 N 1.27 1.70 0.30 0.90 0.13 -1.26 -4.13 119.36 118.26 1whq n ILE 4 Ca -0.14 -0.71 -0.17 0.00 -1.10 0.00 0.00 62.75 60.62 1whq n ILE 4 Cb 0.57 -1.42 -0.09 0.00 -0.84 0.00 0.00 39.64 37.86 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 0.04 -0.90 -1.11 9.51 6.56 -1.88 -1.86 116.57 126.92 1whq h LYS 5 Ca -0.38 0.06 0.32 0.00 -1.06 0.00 0.00 60.65 59.59 1whq h LYS 5 Cb 2.03 0.21 -0.11 0.00 -0.57 0.00 0.00 32.23 33.79 1whq h LYS 5 CO 0.08 -0.60 0.71 -0.91 -2.06 0.00 0.00 179.45 176.66 1whq h ASN 6 N -0.94 0.40 0.21 0.86 4.21 -2.00 0.23 115.58 118.55 1whq h ASN 6 Ca -0.06 0.11 -0.01 0.00 1.21 0.00 0.00 56.30 57.55 1whq h ASN 6 Cb 0.81 0.06 0.00 0.00 -1.12 0.00 0.00 38.32 38.06 1whq h ASN 6 CO -0.02 -0.01 -0.10 0.15 -1.29 0.00 0.00 177.43 176.16 1whq h PHE 7 N 0.30 -0.27 -0.71 1.19 3.57 -1.52 -2.26 116.94 117.25 1whq h PHE 7 Ca 0.67 -0.01 0.15 0.00 3.53 0.00 0.00 57.97 62.32 1whq h PHE 7 Cb 1.81 0.09 -0.12 0.00 2.79 0.00 0.00 35.95 40.52 1whq h PHE 7 CO -0.00 -0.17 -0.02 1.25 -2.23 0.00 0.00 178.31 177.14 1whq h LEU 8 N -0.37 -0.36 -0.18 0.59 5.85 -0.71 0.70 115.31 120.83 1whq h LEU 8 Ca -0.03 0.18 0.05 0.00 0.84 0.00 0.00 57.88 58.93 1whq h LEU 8 Cb 0.22 0.33 -0.07 0.00 0.37 0.00 0.00 40.66 41.52 1whq h LEU 8 CO 0.05 -0.16 -0.28 0.22 -0.34 0.00 0.00 178.44 177.93 1whq h TYR 9 N 0.10 -0.75 0.01 1.25 3.20 -1.03 0.16 116.97 119.90 1whq h TYR 9 Ca 0.38 0.04 -0.00 0.00 3.14 0.00 0.00 58.73 62.28 1whq h TYR 9 Cb 0.64 0.36 0.00 0.00 1.54 0.00 0.00 36.73 39.27 1whq h TYR 9 CO -0.42 -0.36 -0.00 0.00 -1.64 0.00 0.00 178.16 175.74 1whq h ALA 10 N 0.61 -0.01 -0.84 1.82 0.00 -0.54 0.51 119.26 120.81 1whq h ALA 10 Ca 0.11 -0.00 0.12 0.00 0.00 0.00 0.00 54.91 55.14 1whq h ALA 10 Cb 0.50 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.21 1whq h ALA 10 CO -0.36 -0.51 0.46 2.35 0.00 0.00 0.00 179.25 181.19 1whq h TRP 11 N -0.01 0.82 0.00 0.00 7.01 -0.43 0.49 115.95 123.82 1whq h TRP 11 Ca -0.00 0.03 -0.08 0.00 2.11 0.00 0.00 58.89 60.96 1whq h TRP 11 Cb 0.01 -0.24 -0.01 0.00 -2.10 0.00 0.00 29.16 26.82 1whq h TRP 11 CO -0.08 0.27 -0.36 0.00 -2.79 0.00 0.00 178.44 175.48 1whq h GLY 13 N 3.53 0.00 0.84 0.00 0.00 0.21 0.60 103.07 108.26 1whq h GLY 13 Ca -0.00 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.01 1whq h GLY 13 CO 0.05 0.00 -1.81 0.58 0.00 0.00 0.00 176.54 175.35 1whq n LYS 14 N -3.21 0.66 -0.31 4.80 2.85 -0.37 -3.99 118.16 118.59 1whq n LYS 14 Ca 0.02 0.27 -0.04 0.00 -1.05 0.00 0.00 58.31 57.51 1whq n LYS 14 Cb 0.49 -1.76 0.07 0.00 -0.65 0.00 0.00 35.03 33.18 1whq n LYS 14 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 1whq n ARG 15 N -3.13 1.59 -3.77 -1.58 1.74 -1.14 -4.83 116.66 105.55 1whq n ARG 15 Ca -0.21 -0.85 -0.24 0.00 -0.77 0.00 0.00 57.85 55.78 1whq n ARG 15 Cb 1.06 -1.46 0.03 0.00 -1.02 0.00 0.00 32.46 31.07 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 0.09 -5.11 -4.19 5.56 4.81 -1.23 -4.99 118.16 113.10 1whq n LYS 16 Ca 0.14 0.61 -0.13 0.00 -0.87 0.00 0.00 58.31 58.06 1whq n LYS 16 Cb 0.72 -5.26 -0.10 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 -6.18 0.88 -0.18 1.64 -1.94 0.21 -5.04 119.30 108.69 1whq s MET 17 Ca 0.20 -1.26 -0.03 0.00 -1.71 0.00 0.00 55.69 52.89 1whq s MET 17 Cb -0.10 -0.46 0.06 0.00 2.01 0.00 0.00 34.83 36.34 1whq s MET 17 CO 0.82 0.05 0.03 0.99 -0.01 0.00 0.00 175.02 176.90 1whq s THR 18 N -2.92 0.50 0.50 2.05 2.01 -1.26 -3.44 115.64 113.07 1whq s THR 18 Ca 0.09 -0.50 -0.21 0.00 0.31 0.00 0.00 61.69 61.38 1whq s THR 18 Cb 0.00 -0.98 -0.07 0.00 0.01 0.00 0.00 72.50 71.46 1whq s THR 18 CO -0.01 -0.17 1.15 -2.16 -0.69 0.00 0.00 174.62 172.74 1whq s PRO 19 N 1.87 3.58 -0.10 4.92 0.04 -1.26 -4.78 135.00 139.28 1whq s PRO 19 Ca -0.00 1.70 0.02 0.00 0.04 0.00 0.00 61.00 62.75 1whq s PRO 19 Cb -0.17 -2.23 0.02 0.00 0.04 0.00 0.00 34.50 32.16 1whq s PRO 19 CO -0.08 -0.68 -0.13 0.00 0.04 0.00 0.00 177.00 176.15 1whq s ALA 20 N -1.65 1.52 -0.00 8.56 0.00 -1.11 -5.00 121.76 124.07 1whq s ALA 20 Ca 0.68 -0.61 0.02 0.00 0.00 0.00 0.00 51.96 52.04 1whq s ALA 20 Cb -0.26 -0.77 -0.03 0.00 0.00 0.00 0.00 23.12 22.05 1whq s ALA 20 CO 0.31 -0.07 -0.04 0.71 0.00 0.00 0.00 175.76 176.66 1whq s TYR 21 N 1.00 2.96 -0.04 0.00 2.02 -1.26 -2.45 117.35 119.58 1whq s TYR 21 Ca -0.07 0.01 -0.02 0.00 -0.37 0.00 0.00 57.07 56.62 1whq s TYR 21 Cb -0.15 -1.64 0.03 0.00 -0.40 0.00 0.00 41.96 39.80 1whq s TYR 21 CO -0.01 0.40 0.06 -2.00 -1.57 0.00 0.00 175.55 172.43 1whq s GLU 22 N -1.42 -0.07 -0.15 -0.62 2.12 -1.14 -5.00 118.70 112.42 1whq s GLU 22 Ca 0.18 0.37 -0.09 0.00 0.36 0.00 0.00 54.97 55.78 1whq s GLU 22 Cb -0.11 -0.51 -0.05 0.00 0.26 0.00 0.00 34.13 33.72 1whq s GLU 22 CO 0.08 -0.33 0.17 0.42 -0.54 0.00 0.00 175.26 175.06 1whq s ILE 23 N 2.16 5.42 0.36 -3.70 1.01 -1.26 -2.63 121.20 122.55 1whq s ILE 23 Ca 0.05 0.27 0.08 0.00 0.00 0.00 0.00 60.65 61.05 1whq s ILE 23 Cb -0.12 -3.47 -0.07 0.00 0.01 0.00 0.00 42.46 38.81 1whq s ILE 23 CO -0.03 0.52 -0.05 -0.60 0.00 0.00 0.00 174.94 174.77 1whq s ARG 24 N -0.28 1.82 -0.23 2.79 3.52 -0.42 -4.93 118.95 121.23 1whq s ARG 24 Ca 0.13 -1.97 -0.02 0.00 -0.13 0.00 0.00 55.73 53.73 1whq s ARG 24 Cb -0.12 -1.59 0.01 0.00 -1.56 0.00 0.00 34.95 31.69 1whq s ARG 24 CO 0.02 0.06 -0.07 0.00 -0.81 0.00 0.00 175.30 174.50 1whq s ALA 25 N -2.71 2.69 0.28 6.12 0.00 -1.26 -2.29 121.76 124.58 1whq s ALA 25 Ca 0.33 -1.31 0.02 0.00 0.00 0.00 0.00 51.96 51.00 1whq s ALA 25 Cb 0.05 -1.62 -0.04 0.00 0.00 0.00 0.00 23.12 21.50 1whq s ALA 25 CO 0.16 -0.59 0.13 0.14 0.00 0.00 0.00 175.76 175.60 1whq s VAL 26 N 1.38 0.41 0.00 0.00 -7.23 -0.93 -5.01 120.40 109.02 1whq s VAL 26 Ca 0.03 -2.00 0.00 0.00 -1.81 0.00 0.00 61.98 58.20 1whq s VAL 26 Cb -0.15 -2.57 0.00 0.00 0.56 0.00 0.00 36.38 34.22 1whq s VAL 26 CO -0.05 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.35 1whq n GLY 27 N -0.50 -1.81 3.90 2.32 0.00 -1.26 -1.33 105.19 106.51 1whq n GLY 27 Ca 0.01 -2.01 -0.20 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 5.30 0.15 1.61 0.01 -0.01 -4.95 114.94 113.06 1whq s ASN 28 Ca 0.00 -0.57 -0.23 0.00 -0.71 0.00 0.00 52.86 51.35 1whq s ASN 28 Cb 0.00 -0.76 0.02 0.00 0.41 0.00 0.00 41.25 40.92 1whq s ASN 28 CO 0.00 -0.57 1.62 0.11 -1.51 0.00 0.00 177.10 176.75 1whq h LYS 29 N 1.01 -0.28 -0.11 -0.60 1.57 -2.01 -2.48 116.57 113.67 1whq h LYS 29 Ca -0.42 0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.36 1whq h LYS 29 Cb 1.26 0.06 -0.00 0.00 0.08 0.00 0.00 32.23 33.63 1whq h LYS 29 CO 0.55 -0.19 0.02 -0.91 -0.57 0.00 0.00 179.45 178.35 1whq h ASN 30 N -0.29 0.17 -3.62 0.86 2.35 -2.02 -3.36 115.58 109.66 1whq h ASN 30 Ca 0.13 -0.25 -0.78 0.00 -0.55 0.00 0.00 56.30 54.85 1whq h ASN 30 Cb 0.50 -0.04 -0.25 0.00 0.05 0.00 0.00 38.32 38.57 1whq h ASN 30 CO -0.40 0.37 0.04 -0.13 -1.65 0.00 0.00 177.43 175.66 1whq s ARG 31 N -5.21 3.46 -0.00 0.81 0.52 -0.94 -5.04 118.95 112.53 1whq s ARG 31 Ca -0.14 -2.27 -0.20 0.00 -0.52 0.00 0.00 55.73 52.61 1whq s ARG 31 Cb 0.05 -4.41 -0.05 0.00 0.52 0.00 0.00 34.95 31.06 1whq s ARG 31 CO 0.70 -1.31 0.57 -1.14 0.02 0.00 0.00 175.30 174.13 1whq s GLN 32 N 0.56 4.27 0.18 3.54 2.00 -1.16 -0.82 119.66 128.24 1whq s GLN 32 Ca 0.15 0.69 0.02 0.00 -2.00 0.00 0.00 55.36 54.22 1whq s GLN 32 Cb -0.15 -3.33 -0.05 0.00 0.80 0.00 0.00 33.01 30.29 1whq s GLN 32 CO -0.06 0.41 0.01 0.21 -0.50 0.00 0.00 175.29 175.36 1whq s LYS 33 N -0.32 1.15 -0.01 1.67 2.20 -0.44 -4.75 119.74 119.24 1whq s LYS 33 Ca 0.30 -1.56 0.02 0.00 -0.36 0.00 0.00 55.97 54.37 1whq s LYS 33 Cb -0.18 -0.29 -0.00 0.00 -1.51 0.00 0.00 37.83 35.84 1whq s LYS 33 CO 0.17 -0.14 -0.07 -0.06 -0.36 0.00 0.00 175.35 174.88 1whq s PHE 34 N -3.65 0.67 -0.23 4.03 0.08 -1.17 -2.19 117.98 115.52 1whq s PHE 34 Ca 0.25 -0.13 -0.01 0.00 0.12 0.00 0.00 56.93 57.16 1whq s PHE 34 Cb 0.06 -0.44 0.02 0.00 -0.57 0.00 0.00 43.02 42.09 1whq s PHE 34 CO 0.05 -0.02 -0.09 -1.64 -0.10 0.00 0.00 175.22 173.42 1whq s MET 35 N -0.13 2.95 -0.20 0.44 -1.94 -0.97 -2.41 119.30 117.04 1whq s MET 35 Ca 0.02 -0.89 -0.04 0.00 -1.71 0.00 0.00 55.69 53.07 1whq s MET 35 Cb -0.03 -2.90 -0.02 0.00 2.01 0.00 0.00 34.83 33.89 1whq s MET 35 CO -0.00 -0.33 -0.02 0.00 -0.01 0.00 0.00 175.02 174.66 1whq s GLU 37 N 1.06 2.53 -0.12 0.00 -1.05 -1.08 -0.19 118.70 119.86 1whq s GLU 37 Ca 0.02 -0.70 -0.03 0.00 -0.15 0.00 0.00 54.97 54.11 1whq s GLU 37 Cb -0.14 -1.97 -0.03 0.00 -0.44 0.00 0.00 34.13 31.54 1whq s GLU 37 CO 0.01 0.10 0.01 0.54 0.95 0.00 0.00 175.26 176.87 1whq s VAL 38 N 0.53 4.37 0.04 1.83 0.11 0.04 -2.88 120.40 124.43 1whq s VAL 38 Ca -0.16 -0.21 0.06 0.00 -2.93 0.00 0.00 61.98 58.74 1whq s VAL 38 Cb -0.17 -2.88 -0.02 0.00 -1.53 0.00 0.00 36.38 31.78 1whq s VAL 38 CO 0.06 0.56 -0.17 -0.13 -3.33 0.00 0.00 175.10 172.09 1whq s ARG 39 N -0.43 1.16 -0.06 1.54 0.52 -1.03 -1.60 118.95 119.04 1whq s ARG 39 Ca 0.08 -0.82 -0.01 0.00 -0.52 0.00 0.00 55.73 54.46 1whq s ARG 39 Cb -0.12 -1.21 0.03 0.00 0.52 0.00 0.00 34.95 34.16 1whq s ARG 39 CO 0.02 0.31 0.00 0.08 0.02 0.00 0.00 175.30 175.73 1whq s VAL 40 N -0.79 0.33 0.69 3.52 1.01 -1.26 -2.75 120.40 121.16 1whq s VAL 40 Ca 0.05 0.12 -0.17 0.00 0.00 0.00 0.00 61.98 61.98 1whq s VAL 40 Cb -0.08 -0.48 -0.07 0.00 0.00 0.00 0.00 36.38 35.75 1whq s VAL 40 CO 0.01 0.24 0.32 1.21 0.00 0.00 0.00 175.10 176.88 1whq n GLU 41 N 4.96 0.25 0.00 2.72 4.07 -1.26 -2.42 120.64 128.96 1whq n GLU 41 Ca -0.10 0.11 0.00 0.00 -0.06 0.00 0.00 57.16 57.11 1whq n GLU 41 Cb 0.50 -1.62 0.00 0.00 -0.06 0.00 0.00 31.44 30.26 1whq n GLU 41 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1whq n GLY 42 N 1.94 2.16 3.91 8.31 0.00 -1.26 -4.98 105.19 115.28 1whq n GLY 42 Ca 0.09 -0.42 -0.27 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.23 3.52 -0.23 1.61 0.08 -1.01 -5.03 117.98 116.69 1whq s PHE 43 Ca 0.00 0.65 0.03 0.00 0.12 0.00 0.00 56.93 57.73 1whq s PHE 43 Cb 0.00 -2.14 -0.19 0.00 -0.57 0.00 0.00 43.02 40.11 1whq s PHE 43 CO 0.00 -0.04 -0.10 0.09 -0.10 0.00 0.00 175.22 175.08 1whq n ASN 44 N -1.74 1.69 -4.73 1.36 3.02 -1.26 -4.81 115.26 108.79 1whq n ASN 44 Ca -0.01 -0.07 -0.35 0.00 -0.03 0.00 0.00 54.58 54.12 1whq n ASN 44 Cb 0.55 -0.26 0.08 0.00 -0.61 0.00 0.00 39.78 39.54 1whq n ASN 44 CO 0.00 0.00 0.00 -0.47 -2.62 0.00 0.00 177.26 174.17 1whq s TYR 45 N -2.52 2.18 -0.14 3.10 5.04 -1.26 -5.03 117.35 118.71 1whq s TYR 45 Ca -0.29 1.57 -0.02 0.00 -2.44 0.00 0.00 57.07 55.89 1whq s TYR 45 Cb 0.08 -3.45 0.05 0.00 0.35 0.00 0.00 41.96 38.99 1whq s TYR 45 CO 0.66 -2.45 0.02 0.00 -1.34 0.00 0.00 175.55 172.44 1whq s ALA 46 N -1.92 0.89 0.01 3.97 0.00 -1.26 -4.66 121.76 118.78 1whq s ALA 46 Ca 0.74 -0.46 -0.34 0.00 0.00 0.00 0.00 51.96 51.91 1whq s ALA 46 Cb -0.29 -0.99 -0.12 0.00 0.00 0.00 0.00 23.12 21.72 1whq s ALA 46 CO 0.42 -0.85 1.78 0.41 0.00 0.00 0.00 175.76 177.52 1whq n GLY 47 N 5.09 1.36 3.48 0.00 0.00 -0.63 -4.82 105.19 109.67 1whq n GLY 47 Ca -0.08 0.78 -0.34 0.00 0.00 0.00 0.00 46.02 46.39 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 2.94 3.49 0.07 1.61 -1.94 -1.26 -0.78 119.30 123.43 1whq s MET 48 Ca 0.87 -0.56 0.03 0.00 -1.71 0.00 0.00 55.69 54.33 1whq s MET 48 Cb -0.67 -2.81 -0.03 0.00 2.01 0.00 0.00 34.83 33.32 1whq s MET 48 CO 0.46 0.29 -0.10 0.20 -0.01 0.00 0.00 175.02 175.87 1whq s GLY 49 N 0.20 0.70 -0.08 -0.03 0.00 0.74 -4.31 107.32 104.55 1whq s GLY 49 Ca -0.03 -1.00 -0.05 0.00 0.00 0.00 0.00 44.72 43.64 1whq s GLY 49 CO 0.03 -1.06 0.19 0.54 0.00 0.00 0.00 173.10 172.80 1whq s ASN 50 N -2.02 -0.18 -0.29 1.64 4.22 -1.26 -1.51 114.94 115.54 1whq s ASN 50 Ca -0.02 0.38 -0.22 0.00 -2.14 0.00 0.00 52.86 50.87 1whq s ASN 50 Cb -0.06 0.31 0.14 0.00 1.28 0.00 0.00 41.25 42.91 1whq s ASN 50 CO 0.00 -0.12 1.05 -0.44 -2.04 0.00 0.00 177.10 175.55 1whq s SER 51 N 0.84 -0.43 0.56 3.54 0.01 -1.01 -4.69 113.70 112.53 1whq s SER 51 Ca -0.06 0.77 0.32 0.00 1.31 0.00 0.00 55.95 58.28 1whq s SER 51 Cb -0.08 0.92 1.45 0.00 0.21 0.00 0.00 66.02 68.53 1whq s SER 51 CO -0.05 -0.13 1.81 0.71 0.41 0.00 0.00 173.24 176.00 1whq h THR 52 N 4.05 0.39 -4.02 1.44 1.35 -1.85 -3.11 112.91 111.16 1whq h THR 52 Ca -0.28 0.00 -0.69 0.00 -0.55 0.00 0.00 66.41 64.89 1whq h THR 52 Cb 1.18 0.48 -0.23 0.00 -1.73 0.00 0.00 68.15 67.86 1whq h THR 52 CO 0.15 0.00 -0.79 0.54 -0.25 0.00 0.00 175.52 175.17 1whq s ASN 53 N -5.14 3.93 0.09 5.36 4.22 -1.26 -4.45 114.94 117.68 1whq s ASN 53 Ca -0.05 -0.29 -0.34 0.00 -2.14 0.00 0.00 52.86 50.05 1whq s ASN 53 Cb 0.19 -0.75 -0.16 0.00 1.28 0.00 0.00 41.25 41.81 1whq s ASN 53 CO 0.68 0.31 1.59 0.11 -2.04 0.00 0.00 177.10 177.74 1whq h LYS 54 N 5.01 -0.89 -0.58 3.55 1.57 -1.95 -0.89 116.57 122.40 1whq h LYS 54 Ca -0.47 0.06 0.05 0.00 -1.87 0.00 0.00 60.65 58.43 1whq h LYS 54 Cb 1.15 0.20 -0.07 0.00 0.08 0.00 0.00 32.23 33.60 1whq h LYS 54 CO 0.49 -0.60 -0.34 1.17 -0.57 0.00 0.00 179.45 179.61 1whq n LYS 55 N -5.53 -0.25 0.30 3.15 3.00 -1.26 -0.37 118.16 117.19 1whq n LYS 55 Ca -0.12 1.01 -0.17 0.00 -0.00 0.00 0.00 58.31 59.04 1whq n LYS 55 Cb 0.43 -1.49 -0.09 0.00 0.00 0.00 0.00 35.03 33.88 1whq n LYS 55 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1whq h ASP 56 N 0.00 -0.62 -0.96 3.14 5.19 -1.91 -2.83 116.42 118.43 1whq h ASP 56 Ca 0.09 0.02 0.17 0.00 -0.62 0.00 0.00 57.03 56.69 1whq h ASP 56 Cb 0.24 0.16 -0.17 0.00 0.18 0.00 0.00 39.33 39.74 1whq h ASP 56 CO -0.54 -0.44 -0.33 0.00 -3.12 0.00 0.00 179.24 174.81 1whq h ALA 57 N -0.25 0.33 -0.80 3.45 0.00 0.68 0.69 119.26 123.37 1whq h ALA 57 Ca -0.07 0.31 0.09 0.00 0.00 0.00 0.00 54.91 55.24 1whq h ALA 57 Cb 0.55 0.89 -0.07 0.00 0.00 0.00 0.00 17.79 19.16 1whq h ALA 57 CO 0.12 -0.53 0.45 1.96 0.00 0.00 0.00 179.25 181.25 1whq h GLN 58 N -0.01 0.74 -0.80 0.00 1.08 -0.56 -0.71 115.11 114.84 1whq h GLN 58 Ca 0.39 -0.04 -0.04 0.00 -1.45 0.00 0.00 58.65 57.50 1whq h GLN 58 Cb 0.64 -0.17 -0.04 0.00 -0.05 0.00 0.00 27.48 27.86 1whq h GLN 58 CO -0.97 0.49 0.35 0.77 -0.95 0.00 0.00 178.83 178.52 1whq h SER 59 N 0.76 1.08 -0.02 1.46 0.02 0.56 -2.75 113.55 114.66 1whq h SER 59 Ca 0.38 -0.15 -0.00 0.00 -0.84 0.00 0.00 61.79 61.18 1whq h SER 59 Cb 0.35 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 62.61 1whq h SER 59 CO -0.25 0.94 0.00 0.78 -1.14 0.00 0.00 176.83 177.17 1whq h ASN 60 N 1.16 0.03 -0.14 3.07 4.21 0.09 -1.99 115.58 122.02 1whq h ASN 60 Ca 0.27 -0.25 0.03 0.00 1.21 0.00 0.00 56.30 57.56 1whq h ASN 60 Cb 0.17 -0.01 -0.06 0.00 -1.12 0.00 0.00 38.32 37.30 1whq h ASN 60 CO -0.03 0.28 -0.54 0.00 -1.29 0.00 0.00 177.43 175.85 1whq h ALA 61 N 0.75 -0.87 0.36 -0.83 0.00 -1.03 -1.67 119.26 115.97 1whq h ALA 61 Ca 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1whq h ALA 61 Cb 0.26 1.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.03 1whq h ALA 61 CO 0.00 -1.08 -0.36 0.00 0.00 0.00 0.00 179.25 177.80 1whq h ALA 62 N -0.26 -1.04 -0.79 0.00 0.00 -1.52 -2.42 119.26 113.21 1whq h ALA 62 Ca 0.04 -0.14 0.24 0.00 0.00 0.00 0.00 54.91 55.05 1whq h ALA 62 Cb 0.68 0.60 -0.15 0.00 0.00 0.00 0.00 17.79 18.92 1whq h ALA 62 CO -0.44 -1.06 0.10 -2.13 0.00 0.00 0.00 179.25 175.72 1whq n ARG 63 N -4.59 -0.06 0.42 0.00 0.63 -0.75 -0.04 116.66 112.26 1whq n ARG 63 Ca -0.09 1.17 -0.17 0.00 -0.92 0.00 0.00 57.85 57.84 1whq n ARG 63 Cb 0.33 -1.91 -0.09 0.00 0.45 0.00 0.00 32.46 31.25 1whq n ARG 63 CO 0.00 0.00 0.00 0.22 -2.51 0.00 0.00 177.63 175.34 1whq h ASP 64 N 0.00 -1.03 -0.98 6.15 3.58 -0.83 -2.76 116.42 120.54 1whq h ASP 64 Ca 0.52 0.05 0.18 0.00 0.42 0.00 0.00 57.03 58.20 1whq h ASP 64 Cb 1.15 0.29 -0.09 0.00 1.72 0.00 0.00 39.33 42.39 1whq h ASP 64 CO -0.72 -0.68 0.61 0.15 -2.88 0.00 0.00 179.24 175.72 1whq h PHE 65 N -1.10 0.97 -0.73 0.28 3.57 -0.14 -0.51 116.94 119.28 1whq h PHE 65 Ca -0.11 0.03 0.13 0.00 3.53 0.00 0.00 57.97 61.55 1whq h PHE 65 Cb 0.86 -0.30 -0.09 0.00 2.79 0.00 0.00 35.95 39.22 1whq h PHE 65 CO -0.02 0.26 0.29 0.28 -2.23 0.00 0.00 178.31 176.88 1whq h VAL 66 N 0.73 0.69 -0.21 1.41 2.07 -0.58 -1.48 116.25 118.88 1whq h VAL 66 Ca 0.54 -0.16 -0.00 0.00 0.82 0.00 0.00 66.70 67.90 1whq h VAL 66 Cb 0.89 0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.85 1whq h VAL 66 CO -0.32 0.08 0.12 0.78 0.02 0.00 0.00 177.57 178.25 1whq h ASN 67 N 0.45 0.26 -0.93 0.57 2.35 -0.83 -2.66 115.58 114.79 1whq h ASN 67 Ca 0.39 -0.08 0.14 0.00 -0.55 0.00 0.00 56.30 56.20 1whq h ASN 67 Cb 0.56 -0.07 -0.09 0.00 0.05 0.00 0.00 38.32 38.77 1whq h ASN 67 CO -0.38 0.27 0.55 0.22 -1.65 0.00 0.00 177.43 176.44 1whq h TYR 68 N 0.23 0.98 0.22 1.19 3.20 -1.15 -1.55 116.97 120.09 1whq h TYR 68 Ca 0.07 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.98 1whq h TYR 68 Cb 0.06 -0.29 -0.01 0.00 1.54 0.00 0.00 36.73 38.03 1whq h TYR 68 CO -0.04 0.30 -0.17 -0.07 -1.64 0.00 0.00 178.16 176.54 1whq h LEU 69 N 0.80 -0.45 -1.25 2.82 3.38 -1.02 -1.80 115.31 117.78 1whq h LEU 69 Ca 0.50 0.04 0.09 0.00 0.09 0.00 0.00 57.88 58.59 1whq h LEU 69 Cb 0.63 0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.47 1whq h LEU 69 CO -0.32 -0.27 0.55 0.58 0.09 0.00 0.00 178.44 179.07 1whq h VAL 70 N -0.41 0.98 -0.68 1.22 2.07 -1.14 0.26 116.25 118.55 1whq h VAL 70 Ca -0.01 -0.29 -0.03 0.00 0.82 0.00 0.00 66.70 67.19 1whq h VAL 70 Cb 0.36 0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 30.15 1whq h VAL 70 CO -0.01 0.16 0.32 0.03 0.02 0.00 0.00 177.57 178.08 1whq h ARG 71 N 0.85 0.99 -0.01 1.57 2.47 -0.81 -1.71 114.38 117.73 1whq h ARG 71 Ca 0.39 -0.15 0.00 0.00 -1.26 0.00 0.00 59.98 58.96 1whq h ARG 71 Cb 0.38 -0.18 0.00 0.00 -1.65 0.00 0.00 29.97 28.52 1whq h ARG 71 CO -0.16 0.79 -0.01 0.44 0.56 0.00 0.00 179.97 181.59 1whq n ILE 72 N -4.44 0.00 -2.90 2.04 -5.35 -0.59 -4.90 119.36 103.21 1whq n ILE 72 Ca 0.05 -0.09 -0.09 0.00 -0.27 0.00 0.00 62.75 62.35 1whq n ILE 72 Cb 0.13 -0.13 0.03 0.00 -1.74 0.00 0.00 39.64 37.93 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 -0.63 -3.71 -0.06 7.28 4.13 -0.24 -4.95 115.26 117.08 1whq n ASN 73 Ca 0.21 -0.20 -0.03 0.00 1.68 0.00 0.00 54.58 56.23 1whq n ASN 73 Cb 0.21 -2.29 -0.14 0.00 -1.54 0.00 0.00 39.78 36.03 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 -2.26 1.03 -3.96 3.52 4.71 0.74 -4.96 120.64 119.46 1whq n GLU 74 Ca 0.00 -0.05 -0.16 0.00 -0.01 0.00 0.00 57.16 56.94 1whq n GLU 74 Cb 0.53 -1.44 -0.16 0.00 -1.01 0.00 0.00 31.44 29.36 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 -2.66 0.18 -0.03 2.62 1.01 -1.22 -4.93 120.40 115.37 1whq s VAL 75 Ca -0.08 0.02 -0.22 0.00 0.00 0.00 0.00 61.98 61.70 1whq s VAL 75 Cb 0.07 -0.24 -0.05 0.00 0.00 0.00 0.00 36.38 36.16 1whq s VAL 75 CO 0.72 0.12 0.66 -0.54 0.00 0.00 0.00 175.10 176.06 1whq s LYS 76 N 0.66 4.40 0.49 2.72 -0.14 -1.26 -3.69 119.74 122.93 1whq s LYS 76 Ca -0.07 0.84 0.25 0.00 -1.36 0.00 0.00 55.97 55.63 1whq s LYS 76 Cb -0.10 -3.40 1.31 0.00 -1.68 0.00 0.00 37.83 33.97 1whq s LYS 76 CO -0.01 0.20 1.90 0.66 -0.76 0.00 0.00 175.35 177.34 1whq h SER 77 N 6.21 0.15 -0.23 2.83 4.64 -1.96 0.26 113.55 125.45 1whq h SER 77 Ca -0.43 0.02 0.07 0.00 -0.47 0.00 0.00 61.79 60.97 1whq h SER 77 Cb 1.20 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 63.27 1whq h SER 77 CO 0.73 0.06 0.33 -0.33 -0.87 0.00 0.00 176.83 176.75 1whq h GLU 78 N 0.16 0.00 0.07 4.77 5.08 -2.02 -0.07 114.58 122.56 1whq h GLU 78 Ca 0.41 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 58.43 1whq h GLU 78 Cb 1.36 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.58 1whq h GLU 78 CO -0.07 0.00 -1.89 0.39 -1.00 0.00 0.00 179.01 176.44 1whq n GLU 79 N -3.52 0.70 -1.91 2.33 1.02 0.89 -4.90 120.64 115.26 1whq n GLU 79 Ca 0.03 0.27 -0.42 0.00 -0.02 0.00 0.00 57.16 57.03 1whq n GLU 79 Cb 0.46 -1.74 -0.02 0.00 -0.02 0.00 0.00 31.44 30.11 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 -2.57 2.45 0.48 2.62 1.01 -0.04 -4.97 120.40 119.38 1whq s VAL 80 Ca -0.15 0.36 -0.22 0.00 0.00 0.00 0.00 61.98 61.97 1whq s VAL 80 Cb 0.07 -3.23 -0.07 0.00 0.00 0.00 0.00 36.38 33.15 1whq s VAL 80 CO 0.79 0.05 1.16 -2.16 0.00 0.00 0.00 175.10 174.93 1whq s PRO 81 N 0.22 3.66 -0.09 2.72 0.04 -1.26 -4.97 135.00 135.32 1whq s PRO 81 Ca 0.65 1.74 -0.10 0.00 0.04 0.00 0.00 61.00 63.33 1whq s PRO 81 Cb -0.45 -2.31 -0.05 0.00 0.04 0.00 0.00 34.50 31.74 1whq s PRO 81 CO 0.39 -0.62 0.23 0.00 0.04 0.00 0.00 177.00 177.04 1whq s ALA 82 N -1.60 3.80 -1.34 8.56 0.00 -1.26 -4.95 121.76 124.97 1whq s ALA 82 Ca 0.66 -0.51 0.03 0.00 0.00 0.00 0.00 51.96 52.14 1whq s ALA 82 Cb -0.27 -2.13 0.17 0.00 0.00 0.00 0.00 23.12 20.88 1whq s ALA 82 CO 0.33 0.52 0.97 1.55 0.00 0.00 0.00 175.76 179.13 1whq n VAL 83 N 2.13 1.17 0.00 0.00 3.14 -1.26 -4.89 118.33 118.63 1whq n VAL 83 Ca -0.17 0.29 0.00 0.00 -2.96 0.00 0.00 64.34 61.50 1whq n VAL 83 Cb 0.54 -1.24 0.00 0.00 -1.06 0.00 0.00 33.84 32.08 1whq n VAL 83 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1whq n GLY 84 N -1.03 2.32 3.81 7.55 0.00 -1.26 -5.06 105.19 111.53 1whq n GLY 84 Ca 0.01 -0.74 -0.33 0.00 0.00 0.00 0.00 46.02 44.97 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 0.00 4.03 0.06 -0.61 -4.36 -1.26 -5.06 121.20 114.00 1whq s ILE 85 Ca 0.00 1.06 0.01 0.00 -0.26 0.00 0.00 60.65 61.46 1whq s ILE 85 Cb 0.00 -3.50 -0.04 0.00 1.25 0.00 0.00 42.46 40.17 1whq s ILE 85 CO 0.00 -0.47 0.14 0.68 0.24 0.00 0.00 174.94 175.53 1whq s VAL 86 N -2.36 4.98 0.50 8.37 -7.23 -1.26 -5.10 120.40 118.31 1whq s VAL 86 Ca 0.63 -0.54 -0.21 0.00 -1.81 0.00 0.00 61.98 60.05 1whq s VAL 86 Cb -0.14 -3.40 -0.07 0.00 0.56 0.00 0.00 36.38 33.33 1whq s VAL 86 CO 0.29 0.16 1.14 -2.16 -0.31 0.00 0.00 175.10 174.23 1whq s PRO 87 N -2.37 3.56 0.65 4.82 0.04 -1.26 -5.02 135.00 135.43 1whq s PRO 87 Ca 0.31 1.69 -0.15 0.00 0.04 0.00 0.00 61.00 62.88 1whq s PRO 87 Cb -0.13 -2.20 -0.01 0.00 0.04 0.00 0.00 34.50 32.21 1whq s PRO 87 CO 0.24 -0.69 1.11 -1.25 0.04 0.00 0.00 177.00 176.45 1whq s PRO 88 N -3.00 2.85 0.48 0.56 0.04 -1.26 -4.95 135.00 129.73 1whq s PRO 88 Ca 0.68 1.41 0.27 0.00 0.04 0.00 0.00 61.00 63.40 1whq s PRO 88 Cb -0.26 -1.95 1.15 0.00 0.04 0.00 0.00 34.50 33.47 1whq s PRO 88 CO 0.30 -1.22 1.92 -1.00 0.04 0.00 0.00 177.00 177.04 1whq h PRO 89 N 0.12 0.00 -6.60 0.56 0.13 -2.07 -3.42 132.00 120.73 1whq h PRO 89 Ca -0.47 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.10 1whq h PRO 89 Cb 1.25 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.31 1whq h PRO 89 CO 0.54 0.15 0.92 -1.54 -0.23 0.00 0.00 178.00 177.85 1whq s SER 90 N -6.06 6.68 -0.18 1.44 1.04 -1.26 -4.97 113.70 110.40 1whq s SER 90 Ca -0.00 0.64 -0.29 0.00 0.48 0.00 0.00 55.95 56.79 1whq s SER 90 Cb 0.11 -2.55 0.11 0.00 0.10 0.00 0.00 66.02 63.79 1whq s SER 90 CO 0.60 -1.18 0.94 -0.83 0.98 0.00 0.00 173.24 173.75 1whq s GLY 91 N 2.38 -0.31 1.02 7.32 0.00 -1.26 -5.17 107.32 111.29 1whq s GLY 91 Ca 0.48 2.06 -0.13 0.00 0.00 0.00 0.00 44.72 47.14 1whq s GLY 91 CO 0.28 1.24 1.09 2.56 0.00 0.00 0.00 173.10 178.28 1whq s PRO 92 N -0.73 0.26 0.62 2.90 0.04 -1.26 -5.05 135.00 131.77 1whq s PRO 92 Ca -0.02 0.46 -0.06 0.00 0.04 0.00 0.00 61.00 61.42 1whq s PRO 92 Cb -0.02 -1.72 0.02 0.00 0.04 0.00 0.00 34.50 32.82 1whq s PRO 92 CO 0.01 -2.84 0.93 -1.54 0.04 0.00 0.00 177.00 173.61 1whq s SER 93 N -3.47 5.38 0.99 6.66 1.04 -1.26 -5.05 113.70 118.00 1whq s SER 93 Ca 0.66 0.64 -0.12 0.00 0.48 0.00 0.00 55.95 57.61 1whq s SER 93 Cb -0.18 -1.54 0.14 0.00 0.10 0.00 0.00 66.02 64.53 1whq s SER 93 CO 0.58 -1.21 0.79 -1.54 0.98 0.00 0.00 173.24 172.83 1whq n SER 94 N -2.67 -1.03 0.00 7.02 3.41 -1.26 -5.35 113.62 113.74 1whq n SER 94 Ca 0.06 0.24 0.09 0.00 -0.26 0.00 0.00 58.87 58.99 1whq n SER 94 Cb 0.58 -1.31 0.54 0.00 -0.26 0.00 0.00 64.21 63.77 1whq n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49